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 3ofo_1_P DATA FIRST_RESID 1 DATA SEQUENCE MVTIRLARHG AKKRPFYQVV VADSRNARNG RFIERVGFFN PIASEKEEGT DATA SEQUENCE RLDLDRIAHW VGQGATISDR VAALIKEVNK AA 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.288 176.300 -0.020 0.000 1.140 1 M CA 0.000 55.299 55.300 -0.002 0.000 0.988 1 M CB 0.000 32.602 32.600 0.003 0.000 1.302 2 V N 0.371 120.268 119.914 -0.029 0.000 2.655 2 V HA 0.689 4.809 4.120 0.000 0.000 0.300 2 V C -0.041 176.000 176.094 -0.088 0.000 1.044 2 V CA 0.512 62.758 62.300 -0.089 0.000 1.095 2 V CB 0.412 32.142 31.823 -0.155 0.000 0.952 2 V HN 0.967 nan 8.190 nan 0.000 0.485 3 T N 5.256 119.744 114.554 -0.110 0.000 2.906 3 T HA 0.665 5.015 4.350 0.000 0.000 0.295 3 T C -0.426 174.202 174.700 -0.120 0.000 1.061 3 T CA -0.494 61.553 62.100 -0.088 0.000 1.000 3 T CB 1.418 70.253 68.868 -0.055 0.000 1.103 3 T HN 0.686 nan 8.240 nan 0.000 0.486 4 I N 4.333 124.845 120.570 -0.097 0.000 2.371 4 I HA 0.460 4.630 4.170 0.000 0.000 0.282 4 I C 0.506 176.578 176.117 -0.075 0.000 1.031 4 I CA -0.646 60.593 61.300 -0.102 0.000 1.180 4 I CB 0.423 38.372 38.000 -0.085 0.000 1.336 4 I HN 0.485 nan 8.210 nan 0.000 0.467 5 R N 4.652 125.116 120.500 -0.060 0.000 3.045 5 R HA 0.731 5.071 4.340 0.000 0.000 0.245 5 R C -1.554 174.743 176.300 -0.005 0.000 1.333 5 R CA -1.039 55.038 56.100 -0.039 0.000 1.036 5 R CB 1.124 31.412 30.300 -0.020 0.000 1.340 5 R HN 0.133 nan 8.270 nan 0.000 0.488 6 L N 1.189 122.431 121.223 0.031 0.000 2.265 6 L HA 0.484 4.824 4.340 0.000 0.000 0.289 6 L C -0.480 176.523 176.870 0.221 0.000 1.033 6 L CA -0.524 54.400 54.840 0.139 0.000 0.814 6 L CB 1.211 43.338 42.059 0.113 0.000 1.203 6 L HN 0.859 nan 8.230 nan 0.000 0.423 7 A N 5.262 128.225 122.820 0.239 0.000 2.341 7 A HA 0.446 4.766 4.320 0.000 0.000 0.326 7 A C 0.511 178.266 177.584 0.284 0.000 1.402 7 A CA -0.622 51.552 52.037 0.229 0.000 0.957 7 A CB 0.000 19.143 19.000 0.238 0.000 1.151 7 A HN 0.707 nan 8.150 nan 0.000 0.533 8 R N 1.339 121.907 120.500 0.113 0.000 2.758 8 R HA 0.063 4.403 4.340 0.000 0.000 0.263 8 R C -0.355 175.851 176.300 -0.155 0.000 1.010 8 R CA 0.597 56.640 56.100 -0.095 0.000 1.114 8 R CB 0.162 30.344 30.300 -0.197 0.000 0.985 8 R HN 0.891 nan 8.270 nan 0.000 0.439 9 H N 1.305 120.342 119.070 -0.055 0.000 3.676 9 H HA 0.031 4.587 4.556 0.000 0.000 0.268 9 H C 1.111 176.419 175.328 -0.035 0.000 1.127 9 H CA 0.467 56.507 56.048 -0.013 0.000 1.162 9 H CB 0.700 30.482 29.762 0.033 0.000 1.967 9 H HN 0.874 nan 8.280 nan 0.000 0.850 10 G N 2.100 110.916 108.800 0.026 0.000 2.639 10 G HA2 0.119 4.079 3.960 0.000 0.000 0.216 10 G HA3 0.119 4.079 3.960 0.000 0.000 0.216 10 G C 0.324 175.219 174.900 -0.008 0.000 1.267 10 G CA 1.335 46.447 45.100 0.020 0.000 0.801 10 G HN 0.684 nan 8.290 nan 0.000 0.592 11 A N -2.201 120.600 122.820 -0.030 0.000 2.428 11 A HA 0.251 4.571 4.320 0.000 0.000 0.684 11 A C 0.120 177.688 177.584 -0.026 0.000 0.139 11 A CA 0.347 52.367 52.037 -0.028 0.000 0.040 11 A CB -1.124 17.861 19.000 -0.025 0.000 3.961 11 A HN 1.010 nan 8.150 nan 0.000 0.547 12 K N 1.580 121.966 120.400 -0.023 0.000 2.438 12 K HA 0.046 4.366 4.320 0.000 0.000 0.270 12 K C 0.986 177.579 176.600 -0.013 0.000 1.095 12 K CA 1.538 57.814 56.287 -0.018 0.000 1.174 12 K CB 0.023 32.514 32.500 -0.014 0.000 0.830 12 K HN 0.863 nan 8.250 nan 0.000 0.487 13 K N 1.914 122.307 120.400 -0.011 0.000 3.459 13 K HA -0.192 4.128 4.320 0.000 0.000 0.291 13 K C -0.339 176.261 176.600 -0.001 0.000 0.863 13 K CA 1.695 57.981 56.287 -0.002 0.000 1.269 13 K CB -0.898 31.602 32.500 -0.001 0.000 1.300 13 K HN 0.799 nan 8.250 nan 0.000 0.507 14 R N 1.709 122.206 120.500 -0.005 0.000 2.860 14 R HA 0.221 4.561 4.340 0.000 0.000 0.282 14 R C -2.351 173.949 176.300 0.001 0.000 1.408 14 R CA -1.482 54.619 56.100 0.001 0.000 1.636 14 R CB 1.175 31.478 30.300 0.005 0.000 1.187 14 R HN 0.085 nan 8.270 nan 0.000 0.611 15 P HA -0.071 nan 4.420 nan 0.000 0.269 15 P C -0.703 176.584 177.300 -0.022 0.000 1.217 15 P CA 0.161 63.197 63.100 -0.107 0.000 0.783 15 P CB 0.597 32.176 31.700 -0.201 0.000 0.898 16 F N 1.638 121.439 119.950 -0.249 0.000 3.287 16 F HA 0.323 4.850 4.527 0.000 0.000 0.379 16 F C -1.219 174.548 175.800 -0.055 0.000 1.268 16 F CA -0.968 56.966 58.000 -0.110 0.000 1.220 16 F CB 0.180 39.136 39.000 -0.073 0.000 1.687 16 F HN 0.104 nan 8.300 nan 0.000 0.648 17 Y N 2.648 122.986 120.300 0.063 0.000 2.357 17 Y HA 0.407 4.957 4.550 0.000 0.000 0.340 17 Y C 0.463 176.501 175.900 0.230 0.000 1.260 17 Y CA 0.164 58.383 58.100 0.198 0.000 1.425 17 Y CB 0.590 39.179 38.460 0.214 0.000 1.326 17 Y HN 0.563 nan 8.280 nan 0.000 0.580 18 Q N 1.123 121.176 119.800 0.421 0.000 2.310 18 Q HA 0.489 4.829 4.340 0.000 0.000 0.270 18 Q C -1.592 174.507 176.000 0.165 0.000 1.025 18 Q CA -0.808 55.174 55.803 0.298 0.000 0.772 18 Q CB 1.906 30.742 28.738 0.162 0.000 1.253 18 Q HN 0.624 nan 8.270 nan 0.000 0.450 19 V N 5.197 125.176 119.914 0.109 0.000 2.488 19 V HA 0.765 4.885 4.120 0.000 0.000 0.277 19 V C -0.971 175.086 176.094 -0.061 0.000 1.046 19 V CA 0.148 62.456 62.300 0.013 0.000 0.986 19 V CB 1.015 32.826 31.823 -0.021 0.000 0.989 19 V HN 0.670 nan 8.190 nan 0.000 0.475 20 V N 6.309 126.165 119.914 -0.096 0.000 3.178 20 V HA 0.647 4.767 4.120 0.000 0.000 0.302 20 V C -1.116 174.893 176.094 -0.142 0.000 1.262 20 V CA -0.399 61.797 62.300 -0.172 0.000 1.030 20 V CB 2.770 34.386 31.823 -0.344 0.000 1.074 20 V HN 0.779 nan 8.190 nan 0.000 0.438 21 V N 4.681 124.488 119.914 -0.179 0.000 2.384 21 V HA 0.960 5.080 4.120 0.000 0.000 0.287 21 V C 0.353 176.316 176.094 -0.218 0.000 1.020 21 V CA 0.468 62.590 62.300 -0.297 0.000 0.850 21 V CB 0.786 32.211 31.823 -0.665 0.000 0.987 21 V HN 1.312 nan 8.190 nan 0.000 0.436 22 A N 3.390 126.113 122.820 -0.162 0.000 2.552 22 A HA 0.730 5.050 4.320 0.000 0.000 0.288 22 A C -1.055 176.471 177.584 -0.096 0.000 1.193 22 A CA -0.613 51.380 52.037 -0.073 0.000 0.713 22 A CB 1.405 20.430 19.000 0.042 0.000 1.305 22 A HN 0.651 nan 8.150 nan 0.000 0.424 23 D N 0.605 120.973 120.400 -0.052 0.000 2.359 23 D HA 0.275 4.915 4.640 0.000 0.000 0.250 23 D C 1.651 177.937 176.300 -0.023 0.000 1.264 23 D CA 0.915 54.892 54.000 -0.039 0.000 0.911 23 D CB 0.559 41.346 40.800 -0.022 0.000 1.056 23 D HN 0.609 nan 8.370 nan 0.000 0.499 24 S N 4.620 120.303 115.700 -0.029 0.000 2.465 24 S HA -0.400 4.070 4.470 0.000 0.000 0.263 24 S C 1.636 176.233 174.600 -0.006 0.000 1.135 24 S CA 1.386 59.575 58.200 -0.018 0.000 1.118 24 S CB -0.433 62.757 63.200 -0.017 0.000 0.994 24 S HN 0.679 nan 8.310 nan 0.000 0.455 25 R N 2.173 122.670 120.500 -0.005 0.000 2.339 25 R HA 0.206 4.546 4.340 0.000 0.000 0.199 25 R C 0.499 176.802 176.300 0.004 0.000 1.018 25 R CA 0.484 56.584 56.100 -0.000 0.000 1.036 25 R CB -0.517 29.782 30.300 -0.001 0.000 0.899 25 R HN 0.667 nan 8.270 nan 0.000 0.473 26 N N 0.387 119.091 118.700 0.007 0.000 2.434 26 N HA 0.297 5.037 4.740 0.000 0.000 0.266 26 N C -0.543 174.980 175.510 0.022 0.000 1.223 26 N CA -0.619 52.439 53.050 0.014 0.000 0.972 26 N CB 0.733 39.232 38.487 0.020 0.000 1.207 26 N HN 0.025 nan 8.380 nan 0.000 0.525 27 A N 0.617 123.451 122.820 0.024 0.000 2.483 27 A HA -0.014 4.306 4.320 0.000 0.000 0.238 27 A C 1.552 179.162 177.584 0.043 0.000 1.070 27 A CA -0.143 51.910 52.037 0.026 0.000 0.770 27 A CB 0.217 19.229 19.000 0.020 0.000 1.008 27 A HN 0.937 nan 8.150 nan 0.000 0.497 28 R N 1.602 122.126 120.500 0.040 0.000 2.139 28 R HA -0.163 4.177 4.340 0.000 0.000 0.243 28 R C 0.145 176.492 176.300 0.079 0.000 1.145 28 R CA 2.190 58.323 56.100 0.055 0.000 0.976 28 R CB -0.322 30.009 30.300 0.050 0.000 0.866 28 R HN 0.855 nan 8.270 nan 0.000 0.449 29 N N 0.195 118.929 118.700 0.056 0.000 2.321 29 N HA 0.110 4.850 4.740 0.000 0.000 0.242 29 N C 0.076 175.668 175.510 0.137 0.000 1.141 29 N CA -0.130 52.966 53.050 0.077 0.000 0.864 29 N CB 1.216 39.665 38.487 -0.064 0.000 1.100 29 N HN 0.300 nan 8.380 nan 0.000 0.510 30 G N 0.593 109.476 108.800 0.138 0.000 3.075 30 G HA2 0.220 4.180 3.960 0.000 0.000 0.156 30 G HA3 0.220 4.180 3.960 0.000 0.000 0.156 30 G C -0.096 174.868 174.900 0.107 0.000 1.403 30 G CA -0.474 44.686 45.100 0.101 0.000 1.033 30 G HN 0.111 nan 8.290 nan 0.000 0.589 31 R N -0.149 120.353 120.500 0.004 0.000 2.585 31 R HA 0.331 4.671 4.340 0.000 0.000 0.275 31 R C -0.778 175.520 176.300 -0.003 0.000 1.018 31 R CA 0.244 56.280 56.100 -0.108 0.000 1.072 31 R CB -0.106 30.145 30.300 -0.083 0.000 0.953 31 R HN 0.379 nan 8.270 nan 0.000 0.419 32 F N 1.660 121.607 119.950 -0.005 0.000 2.629 32 F HA 0.444 4.971 4.527 0.000 0.000 0.316 32 F C 0.196 175.971 175.800 -0.042 0.000 1.081 32 F CA -1.222 56.758 58.000 -0.033 0.000 0.954 32 F CB 0.811 39.801 39.000 -0.017 0.000 1.337 32 F HN 0.242 nan 8.300 nan 0.000 0.474 33 I N -0.056 120.620 120.570 0.177 0.000 2.628 33 I HA 0.118 4.288 4.170 0.000 0.000 0.255 33 I C -0.094 176.155 176.117 0.220 0.000 1.119 33 I CA 0.684 62.032 61.300 0.080 0.000 1.448 33 I CB -0.005 37.923 38.000 -0.120 0.000 1.133 33 I HN 0.792 nan 8.210 nan 0.000 0.438 34 E N 1.337 121.688 120.200 0.251 0.000 2.378 34 E HA 0.281 4.631 4.350 0.000 0.000 0.283 34 E C -0.698 175.950 176.600 0.080 0.000 0.979 34 E CA -0.854 55.710 56.400 0.273 0.000 0.795 34 E CB 1.632 31.489 29.700 0.262 0.000 1.221 34 E HN -0.023 nan 8.360 nan 0.000 0.428 35 R N 2.083 122.580 120.500 -0.005 0.000 2.491 35 R HA 0.247 4.587 4.340 0.000 0.000 0.283 35 R C -0.640 175.652 176.300 -0.013 0.000 1.072 35 R CA 0.023 56.026 56.100 -0.162 0.000 1.048 35 R CB 1.433 31.633 30.300 -0.165 0.000 0.983 35 R HN 0.501 nan 8.270 nan 0.000 0.450 36 V N 4.012 123.911 119.914 -0.024 0.000 3.111 36 V HA 0.364 4.484 4.120 0.000 0.000 0.343 36 V C 0.078 176.170 176.094 -0.004 0.000 1.417 36 V CA 0.816 63.128 62.300 0.020 0.000 1.142 36 V CB 0.301 32.143 31.823 0.031 0.000 1.114 36 V HN 1.086 nan 8.190 nan 0.000 0.520 37 G N 0.706 109.510 108.800 0.005 0.000 2.332 37 G HA2 0.347 4.307 3.960 0.000 0.000 0.265 37 G HA3 0.347 4.307 3.960 0.000 0.000 0.265 37 G C -1.246 173.702 174.900 0.079 0.000 1.329 37 G CA 0.080 45.140 45.100 -0.068 0.000 0.949 37 G HN 1.036 nan 8.290 nan 0.000 0.476 38 F N -3.052 116.937 119.950 0.065 0.000 2.900 38 F HA 0.835 5.362 4.527 0.000 0.000 0.321 38 F C -1.817 174.009 175.800 0.043 0.000 1.160 38 F CA -1.969 56.071 58.000 0.067 0.000 0.890 38 F CB 1.503 40.602 39.000 0.165 0.000 1.334 38 F HN 1.199 nan 8.300 nan 0.000 0.459 39 F N 2.845 122.815 119.950 0.033 0.000 3.287 39 F HA 0.361 4.889 4.527 0.000 0.000 0.379 39 F C -1.549 174.097 175.800 -0.256 0.000 1.268 39 F CA -0.683 57.267 58.000 -0.084 0.000 1.220 39 F CB 0.691 39.642 39.000 -0.081 0.000 1.687 39 F HN 0.749 nan 8.300 nan 0.000 0.648 40 N N 7.864 126.138 118.700 -0.711 0.000 2.415 40 N HA 0.261 5.001 4.740 0.000 0.000 0.246 40 N C -1.817 173.222 175.510 -0.785 0.000 1.078 40 N CA -1.753 50.876 53.050 -0.702 0.000 0.942 40 N CB 1.624 39.901 38.487 -0.350 0.000 1.140 40 N HN 0.360 nan 8.380 nan 0.000 0.501 41 P HA -0.088 nan 4.420 nan 0.000 0.228 41 P C 0.821 177.985 177.300 -0.227 0.000 1.151 41 P CA 0.681 63.461 63.100 -0.534 0.000 0.770 41 P CB 0.624 32.251 31.700 -0.122 0.000 0.786 42 I N -0.663 119.798 120.570 -0.182 0.000 6.128 42 I HA 0.308 4.479 4.170 0.000 0.000 0.232 42 I C 2.127 178.201 176.117 -0.071 0.000 0.852 42 I CA 0.309 61.560 61.300 -0.082 0.000 1.894 42 I CB -1.484 36.494 38.000 -0.037 0.000 1.406 42 I HN 0.027 nan 8.210 nan 0.000 0.471 43 A N 0.498 123.296 122.820 -0.036 0.000 1.699 43 A HA -0.258 4.062 4.320 0.000 0.000 0.227 43 A C 0.770 178.353 177.584 -0.002 0.000 0.493 43 A CA 2.893 54.922 52.037 -0.012 0.000 1.113 43 A CB -2.053 16.936 19.000 -0.019 0.000 1.450 43 A HN 2.191 nan 8.150 nan 0.000 0.714 44 S N -1.270 114.425 115.700 -0.008 0.000 3.425 44 S HA -0.079 4.391 4.470 0.000 0.000 0.815 44 S C -0.622 173.982 174.600 0.006 0.000 1.102 44 S CA 1.164 59.364 58.200 -0.000 0.000 1.114 44 S CB -1.155 62.047 63.200 0.003 0.000 0.716 44 S HN 2.191 nan 8.310 nan 0.000 0.321 45 E N 1.889 122.093 120.200 0.007 0.000 2.059 45 E HA 0.284 4.634 4.350 0.000 0.000 0.262 45 E C 0.396 177.004 176.600 0.012 0.000 1.230 45 E CA 0.477 56.883 56.400 0.010 0.000 0.951 45 E CB -0.187 29.519 29.700 0.010 0.000 1.038 45 E HN 0.612 nan 8.360 nan 0.000 0.425 46 K N 2.218 122.628 120.400 0.016 0.000 1.699 46 K HA 0.237 4.557 4.320 0.000 0.000 0.281 46 K C 0.438 177.051 176.600 0.023 0.000 0.790 46 K CA -0.598 55.700 56.287 0.018 0.000 0.451 46 K CB 0.086 32.597 32.500 0.017 0.000 2.718 46 K HN 0.066 nan 8.250 nan 0.000 0.951 47 E N -0.214 120.003 120.200 0.027 0.000 2.400 47 E HA 0.115 4.465 4.350 0.000 0.000 0.195 47 E C -0.127 176.500 176.600 0.046 0.000 1.012 47 E CA 0.422 56.842 56.400 0.032 0.000 0.875 47 E CB 0.514 30.231 29.700 0.029 0.000 0.859 47 E HN 0.373 nan 8.360 nan 0.000 0.498 48 E N -1.561 118.673 120.200 0.056 0.000 2.442 48 E HA 0.547 4.897 4.350 0.000 0.000 0.261 48 E C 0.151 176.802 176.600 0.084 0.000 0.935 48 E CA -0.236 56.215 56.400 0.085 0.000 0.856 48 E CB 1.389 31.161 29.700 0.119 0.000 1.571 48 E HN -0.067 nan 8.360 nan 0.000 0.431 49 G N -1.046 107.832 108.800 0.130 0.000 4.081 49 G HA2 0.067 4.028 3.960 0.000 0.000 0.192 49 G HA3 0.067 4.028 3.960 0.000 0.000 0.192 49 G C -0.518 174.474 174.900 0.153 0.000 0.917 49 G CA 0.371 45.531 45.100 0.100 0.000 0.915 49 G HN 0.537 nan 8.290 nan 0.000 0.330 50 T N 1.323 115.953 114.554 0.127 0.000 3.446 50 T HA 0.342 4.693 4.350 0.000 0.000 0.274 50 T C -0.437 174.115 174.700 -0.246 0.000 0.834 50 T CA -0.630 61.478 62.100 0.013 0.000 1.479 50 T CB 1.387 70.344 68.868 0.148 0.000 0.880 50 T HN 0.510 nan 8.240 nan 0.000 0.567 51 R N 2.440 122.496 120.500 -0.741 0.000 2.539 51 R HA 0.651 4.992 4.340 0.000 0.000 0.275 51 R C -1.337 174.642 176.300 -0.536 0.000 1.077 51 R CA -0.304 55.420 56.100 -0.627 0.000 1.097 51 R CB 0.447 30.354 30.300 -0.654 0.000 1.018 51 R HN 0.328 nan 8.270 nan 0.000 0.483 52 L N 3.231 124.293 121.223 -0.267 0.000 2.516 52 L HA 0.150 4.490 4.340 0.000 0.000 0.267 52 L C -0.931 175.887 176.870 -0.087 0.000 0.957 52 L CA -0.405 54.334 54.840 -0.169 0.000 0.860 52 L CB 1.945 43.927 42.059 -0.129 0.000 1.265 52 L HN 0.641 nan 8.230 nan 0.000 0.403 53 D N 3.799 124.170 120.400 -0.048 0.000 2.508 53 D HA 0.122 4.762 4.640 0.000 0.000 0.224 53 D C 0.881 177.192 176.300 0.017 0.000 1.171 53 D CA -0.085 53.914 54.000 -0.002 0.000 1.006 53 D CB 0.683 41.501 40.800 0.031 0.000 1.073 53 D HN 0.396 nan 8.370 nan 0.000 0.513 54 L N 2.205 123.430 121.223 0.004 0.000 2.362 54 L HA -0.093 4.248 4.340 0.000 0.000 0.219 54 L C 2.102 178.994 176.870 0.037 0.000 1.134 54 L CA 0.873 55.721 54.840 0.013 0.000 0.807 54 L CB -0.369 41.688 42.059 -0.004 0.000 0.927 54 L HN 0.339 nan 8.230 nan 0.000 0.447 55 D N -0.926 119.497 120.400 0.038 0.000 2.269 55 D HA -0.127 4.513 4.640 0.000 0.000 0.208 55 D C 1.913 178.267 176.300 0.090 0.000 0.963 55 D CA 0.489 54.517 54.000 0.045 0.000 0.864 55 D CB 0.021 40.833 40.800 0.021 0.000 0.936 55 D HN 0.265 nan 8.370 nan 0.000 0.505 56 R N 0.598 121.171 120.500 0.122 0.000 2.074 56 R HA 0.236 4.576 4.340 0.000 0.000 0.218 56 R C 2.686 179.145 176.300 0.265 0.000 1.137 56 R CA -0.101 56.129 56.100 0.215 0.000 0.998 56 R CB -0.882 29.556 30.300 0.230 0.000 0.895 56 R HN 0.214 nan 8.270 nan 0.000 0.442 57 I N 1.222 121.905 120.570 0.189 0.000 2.143 57 I HA -0.359 3.811 4.170 0.000 0.000 0.245 57 I C 2.293 178.491 176.117 0.135 0.000 1.068 57 I CA 1.863 63.251 61.300 0.148 0.000 1.326 57 I CB -0.288 37.748 38.000 0.061 0.000 1.028 57 I HN 0.140 nan 8.210 nan 0.000 0.412 58 A N -0.438 122.446 122.820 0.106 0.000 1.929 58 A HA -0.266 4.054 4.320 0.000 0.000 0.216 58 A C 2.131 179.777 177.584 0.103 0.000 1.176 58 A CA 1.870 53.957 52.037 0.082 0.000 0.628 58 A CB -0.812 18.223 19.000 0.058 0.000 0.816 58 A HN 0.607 nan 8.150 nan 0.000 0.444 59 H N -2.164 116.918 119.070 0.020 0.000 2.357 59 H HA -0.156 4.400 4.556 0.000 0.000 0.301 59 H C 1.784 177.070 175.328 -0.070 0.000 1.082 59 H CA 1.868 57.879 56.048 -0.063 0.000 1.342 59 H CB -0.548 29.127 29.762 -0.146 0.000 1.389 59 H HN 0.604 nan 8.280 nan 0.000 0.511 60 W N 0.401 121.472 121.300 -0.382 0.000 2.355 60 W HA -0.154 4.506 4.660 0.000 0.000 0.309 60 W C 2.671 179.068 176.519 -0.203 0.000 1.206 60 W CA 1.727 58.837 57.345 -0.392 0.000 1.284 60 W CB -0.436 28.902 29.460 -0.203 0.000 1.145 60 W HN 0.039 nan 8.180 nan 0.000 0.502 61 V N 0.654 120.645 119.914 0.127 0.000 2.439 61 V HA -0.305 3.815 4.120 0.000 0.000 0.253 61 V C 2.324 178.439 176.094 0.036 0.000 1.074 61 V CA 1.917 64.259 62.300 0.071 0.000 1.076 61 V CB -1.792 30.062 31.823 0.051 0.000 0.664 61 V HN 0.420 nan 8.190 nan 0.000 0.461 62 G N -1.051 107.754 108.800 0.008 0.000 2.418 62 G HA2 -0.292 3.668 3.960 0.000 0.000 0.217 62 G HA3 -0.292 3.668 3.960 0.000 0.000 0.217 62 G C 1.455 176.351 174.900 -0.007 0.000 1.158 62 G CA 0.710 45.816 45.100 0.009 0.000 0.771 62 G HN 0.516 nan 8.290 nan 0.000 0.545 63 Q N -0.522 119.243 119.800 -0.058 0.000 2.444 63 Q HA 0.362 4.702 4.340 0.000 0.000 0.206 63 Q C 1.326 177.360 176.000 0.056 0.000 0.948 63 Q CA 0.637 56.428 55.803 -0.019 0.000 0.946 63 Q CB 0.331 29.012 28.738 -0.096 0.000 1.027 63 Q HN 0.535 nan 8.270 nan 0.000 0.513 64 G N -0.819 108.018 108.800 0.062 0.000 2.167 64 G HA2 -0.162 3.798 3.960 0.000 0.000 0.194 64 G HA3 -0.162 3.798 3.960 0.000 0.000 0.194 64 G C 0.046 174.994 174.900 0.080 0.000 1.027 64 G CA -0.208 44.930 45.100 0.063 0.000 0.717 64 G HN 0.504 nan 8.290 nan 0.000 0.501 65 A N 0.079 122.968 122.820 0.115 0.000 2.425 65 A HA 0.790 5.110 4.320 0.000 0.000 0.242 65 A C 1.002 178.602 177.584 0.028 0.000 1.077 65 A CA 1.101 53.179 52.037 0.069 0.000 0.781 65 A CB 0.330 19.384 19.000 0.091 0.000 1.020 65 A HN 1.761 nan 8.150 nan 0.000 0.494 66 T N -0.904 113.648 114.554 -0.004 0.000 2.940 66 T HA 0.677 5.027 4.350 0.000 0.000 0.288 66 T C -0.399 174.286 174.700 -0.026 0.000 1.033 66 T CA -0.522 61.572 62.100 -0.011 0.000 1.033 66 T CB 0.993 69.852 68.868 -0.014 0.000 1.079 66 T HN 0.303 nan 8.240 nan 0.000 0.496 67 I N 1.948 122.501 120.570 -0.028 0.000 2.412 67 I HA 0.335 4.505 4.170 0.000 0.000 0.296 67 I C 0.423 176.509 176.117 -0.052 0.000 0.987 67 I CA -0.275 61.000 61.300 -0.043 0.000 1.180 67 I CB 1.942 39.917 38.000 -0.043 0.000 1.340 67 I HN 0.807 nan 8.210 nan 0.000 0.455 68 S N 4.076 119.737 115.700 -0.065 0.000 2.537 68 S HA 0.022 4.493 4.470 0.000 0.000 0.286 68 S C 0.744 175.290 174.600 -0.089 0.000 1.299 68 S CA -0.568 57.589 58.200 -0.073 0.000 1.067 68 S CB 0.316 63.467 63.200 -0.083 0.000 0.864 68 S HN 0.689 nan 8.310 nan 0.000 0.494 69 D N 1.690 122.043 120.400 -0.079 0.000 2.378 69 D HA -0.129 4.511 4.640 0.000 0.000 0.222 69 D C 1.409 177.638 176.300 -0.118 0.000 0.980 69 D CA 0.474 54.423 54.000 -0.084 0.000 0.907 69 D CB -0.007 40.756 40.800 -0.063 0.000 0.899 69 D HN 0.413 nan 8.370 nan 0.000 0.527 70 R N 0.468 120.877 120.500 -0.151 0.000 2.090 70 R HA 0.119 4.459 4.340 0.000 0.000 0.219 70 R C 2.012 178.143 176.300 -0.282 0.000 1.100 70 R CA 0.568 56.530 56.100 -0.230 0.000 0.991 70 R CB -0.695 29.438 30.300 -0.277 0.000 0.893 70 R HN 0.057 nan 8.270 nan 0.000 0.443 71 V N 1.181 120.957 119.914 -0.230 0.000 2.287 71 V HA -0.264 3.857 4.120 0.000 0.000 0.248 71 V C 2.300 178.289 176.094 -0.176 0.000 1.053 71 V CA 2.070 64.242 62.300 -0.214 0.000 1.027 71 V CB -0.941 30.796 31.823 -0.144 0.000 0.646 71 V HN 0.526 nan 8.190 nan 0.000 0.447 72 A N 0.018 122.759 122.820 -0.132 0.000 1.884 72 A HA -0.293 4.027 4.320 0.000 0.000 0.219 72 A C 2.467 179.980 177.584 -0.118 0.000 1.197 72 A CA 2.833 54.808 52.037 -0.103 0.000 0.637 72 A CB -1.131 17.820 19.000 -0.080 0.000 0.827 72 A HN 0.665 nan 8.150 nan 0.000 0.450 73 A N -0.268 122.466 122.820 -0.143 0.000 1.884 73 A HA -0.176 4.144 4.320 0.000 0.000 0.219 73 A C 2.205 179.690 177.584 -0.165 0.000 1.197 73 A CA 1.831 53.781 52.037 -0.146 0.000 0.637 73 A CB -0.780 18.119 19.000 -0.169 0.000 0.827 73 A HN 0.527 nan 8.150 nan 0.000 0.450 74 L N -0.918 120.160 121.223 -0.242 0.000 1.989 74 L HA -0.229 4.111 4.340 0.000 0.000 0.211 74 L C 2.602 179.387 176.870 -0.142 0.000 1.071 74 L CA 1.701 56.395 54.840 -0.242 0.000 0.749 74 L CB -0.859 40.984 42.059 -0.359 0.000 0.890 74 L HN 0.414 nan 8.230 nan 0.000 0.431 75 I N 0.194 120.689 120.570 -0.125 0.000 2.052 75 I HA -0.302 3.868 4.170 0.000 0.000 0.235 75 I C 2.292 178.371 176.117 -0.064 0.000 1.046 75 I CA 1.328 62.578 61.300 -0.082 0.000 1.308 75 I CB -0.290 37.669 38.000 -0.067 0.000 1.031 75 I HN 0.105 nan 8.210 nan 0.000 0.395 76 K N 0.887 121.250 120.400 -0.062 0.000 2.664 76 K HA -0.142 4.178 4.320 0.000 0.000 0.193 76 K C 1.500 178.072 176.600 -0.047 0.000 1.028 76 K CA 0.946 57.205 56.287 -0.047 0.000 1.005 76 K CB -0.224 32.250 32.500 -0.044 0.000 0.815 76 K HN 0.318 nan 8.250 nan 0.000 0.496 77 E N -1.163 119.003 120.200 -0.056 0.000 2.288 77 E HA 0.025 4.375 4.350 0.000 0.000 0.200 77 E C 0.495 177.076 176.600 -0.032 0.000 0.880 77 E CA 0.267 56.639 56.400 -0.046 0.000 0.971 77 E CB 0.239 29.901 29.700 -0.063 0.000 0.954 77 E HN 0.027 nan 8.360 nan 0.000 0.489 78 V N 2.918 122.808 119.914 -0.040 0.000 3.570 78 V HA -0.062 4.058 4.120 0.000 0.000 0.293 78 V C 0.428 176.506 176.094 -0.027 0.000 1.237 78 V CA 0.646 62.928 62.300 -0.029 0.000 1.226 78 V CB -1.318 30.480 31.823 -0.041 0.000 1.028 78 V HN 0.283 nan 8.190 nan 0.000 0.430 79 N N 1.043 119.727 118.700 -0.026 0.000 2.158 79 N HA -0.388 4.352 4.740 0.000 0.000 0.156 79 N C 1.362 176.859 175.510 -0.022 0.000 0.401 79 N CA 2.644 55.682 53.050 -0.021 0.000 1.448 79 N CB -0.775 37.703 38.487 -0.014 0.000 1.330 79 N HN 0.584 nan 8.380 nan 0.000 0.408 80 K N -2.391 117.998 120.400 -0.018 0.000 1.177 80 K HA 0.094 4.414 4.320 0.000 0.000 0.088 80 K C 0.202 176.795 176.600 -0.012 0.000 2.490 80 K CA 0.799 57.076 56.287 -0.017 0.000 1.035 80 K CB -1.165 31.325 32.500 -0.016 0.000 2.775 80 K HN 0.309 nan 8.250 nan 0.000 0.323 81 A N 1.391 124.206 122.820 -0.009 0.000 2.345 81 A HA 0.718 5.038 4.320 0.000 0.000 0.225 81 A C 0.320 177.901 177.584 -0.005 0.000 1.243 81 A CA 0.915 52.948 52.037 -0.007 0.000 0.875 81 A CB 0.269 19.265 19.000 -0.006 0.000 0.929 81 A HN 0.535 nan 8.150 nan 0.000 0.502 82 A N 0.000 122.816 122.820 -0.006 0.000 2.254 82 A HA 0.000 4.320 4.320 0.000 0.000 0.244 82 A CA 0.000 52.035 52.037 -0.004 0.000 0.836 82 A CB 0.000 18.998 19.000 -0.003 0.000 0.831 82 A HN 0.000 nan 8.150 nan 0.000 0.486