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 2uua_1_P DATA FIRST_RESID 1 DATA SEQUENCE MVKIRLARFG SKHNPHYRIV VTDARRKRDG KYIEKIGYYD PRKTTPDWLK DATA SEQUENCE VDVERARYWL SVGAQPTDTA RRLLRQAGVF RQEA 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 0.000 176.306 176.300 0.011 0.000 1.140 1 M CA 0.000 55.310 55.300 0.017 0.000 0.988 1 M CB 0.000 32.612 32.600 0.020 0.000 1.302 2 V N 1.911 121.834 119.914 0.016 0.000 2.843 2 V HA 0.458 4.578 4.120 -0.000 0.000 0.305 2 V C -0.268 175.809 176.094 -0.028 0.000 1.065 2 V CA 0.422 62.715 62.300 -0.012 0.000 1.116 2 V CB 0.493 32.312 31.823 -0.006 0.000 0.968 2 V HN 0.863 nan 8.190 nan 0.000 0.487 3 K N 5.567 125.927 120.400 -0.066 0.000 2.433 3 K HA 0.632 4.952 4.320 -0.000 0.000 0.252 3 K C -1.350 175.185 176.600 -0.108 0.000 1.015 3 K CA -0.880 55.371 56.287 -0.060 0.000 0.860 3 K CB 2.491 34.970 32.500 -0.035 0.000 1.359 3 K HN 0.594 nan 8.250 nan 0.000 0.452 4 I N 2.843 123.369 120.570 -0.074 0.000 2.410 4 I HA 0.376 4.546 4.170 -0.000 0.000 0.286 4 I C -0.157 175.927 176.117 -0.056 0.000 1.009 4 I CA -0.554 60.693 61.300 -0.089 0.000 1.111 4 I CB 1.214 39.184 38.000 -0.051 0.000 1.262 4 I HN 0.619 nan 8.210 nan 0.000 0.443 5 R N 4.618 125.082 120.500 -0.060 0.000 2.844 5 R HA 0.618 4.958 4.340 -0.000 0.000 0.264 5 R C -2.062 174.228 176.300 -0.016 0.000 1.077 5 R CA -0.990 55.088 56.100 -0.036 0.000 0.953 5 R CB 1.155 31.442 30.300 -0.022 0.000 1.272 5 R HN 0.197 nan 8.270 nan 0.000 0.447 6 L N 1.252 122.475 121.223 0.001 0.000 2.305 6 L HA 0.597 4.937 4.340 -0.000 0.000 0.281 6 L C -0.146 176.832 176.870 0.180 0.000 1.085 6 L CA -0.083 54.803 54.840 0.077 0.000 0.813 6 L CB 1.351 43.367 42.059 -0.072 0.000 1.157 6 L HN 0.815 nan 8.230 nan 0.000 0.436 7 A N 4.173 127.164 122.820 0.283 0.000 2.318 7 A HA 0.619 4.939 4.320 -0.000 0.000 0.324 7 A C -0.091 177.742 177.584 0.415 0.000 1.170 7 A CA -0.759 51.462 52.037 0.307 0.000 0.810 7 A CB 0.728 19.937 19.000 0.349 0.000 1.198 7 A HN 0.554 nan 8.150 nan 0.000 0.484 8 R N 2.237 122.861 120.500 0.207 0.000 2.288 8 R HA 0.290 4.630 4.340 -0.000 0.000 0.330 8 R C -1.093 175.103 176.300 -0.173 0.000 1.069 8 R CA 0.268 56.390 56.100 0.036 0.000 0.941 8 R CB -0.131 30.164 30.300 -0.009 0.000 0.998 8 R HN 0.788 nan 8.270 nan 0.000 0.452 9 F N 0.749 120.661 119.950 -0.062 0.000 2.798 9 F HA 0.215 4.742 4.527 -0.000 0.000 0.328 9 F C 1.641 177.422 175.800 -0.033 0.000 1.098 9 F CA -0.121 57.867 58.000 -0.020 0.000 1.172 9 F CB 0.823 39.837 39.000 0.024 0.000 1.072 9 F HN 0.645 nan 8.300 nan 0.000 0.555 10 G N 0.410 109.253 108.800 0.071 0.000 2.937 10 G HA2 0.335 4.295 3.960 -0.000 0.000 0.160 10 G HA3 0.335 4.295 3.960 -0.000 0.000 0.160 10 G C -0.026 174.895 174.900 0.035 0.000 1.863 10 G CA 0.759 45.931 45.100 0.121 0.000 0.941 10 G HN 0.289 nan 8.290 nan 0.000 0.419 11 S N -2.545 113.162 115.700 0.011 0.000 2.636 11 S HA 0.399 4.869 4.470 -0.000 0.000 0.266 11 S C -0.910 173.659 174.600 -0.051 0.000 1.147 11 S CA -0.825 57.360 58.200 -0.024 0.000 0.815 11 S CB 1.553 64.748 63.200 -0.008 0.000 1.119 11 S HN 0.601 nan 8.310 nan 0.000 0.470 12 K N 0.913 121.255 120.400 -0.097 0.000 2.473 12 K HA -0.060 4.260 4.320 -0.000 0.000 0.277 12 K C -0.262 176.249 176.600 -0.147 0.000 1.052 12 K CA 0.714 56.868 56.287 -0.221 0.000 1.114 12 K CB -0.348 31.984 32.500 -0.279 0.000 0.869 12 K HN 0.778 nan 8.250 nan 0.000 0.481 13 H N 0.370 119.431 119.070 -0.015 0.000 3.211 13 H HA -0.207 4.349 4.556 -0.000 0.000 0.240 13 H C -0.523 174.795 175.328 -0.017 0.000 1.148 13 H CA 1.305 57.344 56.048 -0.015 0.000 1.160 13 H CB -1.445 28.311 29.762 -0.010 0.000 1.232 13 H HN 0.693 nan 8.280 nan 0.000 0.321 14 N N 0.439 119.181 118.700 0.071 0.000 2.672 14 N HA 0.157 4.897 4.740 -0.000 0.000 0.295 14 N C -2.837 172.703 175.510 0.049 0.000 1.924 14 N CA -1.321 51.774 53.050 0.075 0.000 0.851 14 N CB 0.922 39.477 38.487 0.115 0.000 1.281 14 N HN 0.007 nan 8.380 nan 0.000 0.494 15 P HA 0.114 nan 4.420 nan 0.000 0.268 15 P C -1.028 175.949 177.300 -0.538 0.000 1.205 15 P CA 0.400 63.308 63.100 -0.319 0.000 0.771 15 P CB 0.709 32.186 31.700 -0.373 0.000 0.858 16 H N 0.652 119.475 119.070 -0.412 0.000 3.287 16 H HA 0.342 4.898 4.556 -0.000 0.000 0.330 16 H C -0.694 174.524 175.328 -0.183 0.000 1.064 16 H CA -0.169 55.751 56.048 -0.214 0.000 1.544 16 H CB 0.257 29.980 29.762 -0.064 0.000 1.918 16 H HN 0.283 nan 8.280 nan 0.000 0.477 17 Y N 0.995 121.415 120.300 0.201 0.000 2.374 17 Y HA 0.547 5.097 4.550 -0.000 0.000 0.322 17 Y C 0.616 176.673 175.900 0.262 0.000 1.275 17 Y CA -0.825 57.433 58.100 0.264 0.000 1.307 17 Y CB 1.102 39.718 38.460 0.259 0.000 1.282 17 Y HN 0.287 nan 8.280 nan 0.000 0.509 18 R N 1.711 122.439 120.500 0.380 0.000 2.360 18 R HA 0.401 4.741 4.340 -0.000 0.000 0.318 18 R C -1.398 174.959 176.300 0.095 0.000 0.950 18 R CA -0.875 55.319 56.100 0.156 0.000 0.837 18 R CB 1.281 31.522 30.300 -0.100 0.000 1.165 18 R HN 0.540 nan 8.270 nan 0.000 0.458 19 I N 3.396 124.014 120.570 0.080 0.000 2.662 19 I HA -0.020 4.150 4.170 -0.000 0.000 0.285 19 I C -0.009 176.041 176.117 -0.111 0.000 1.161 19 I CA 0.660 61.959 61.300 -0.001 0.000 1.415 19 I CB 0.684 38.672 38.000 -0.019 0.000 1.385 19 I HN 0.240 nan 8.210 nan 0.000 0.552 20 V N 6.964 126.790 119.914 -0.146 0.000 3.007 20 V HA 0.457 4.577 4.120 -0.000 0.000 0.311 20 V C -0.532 175.428 176.094 -0.223 0.000 1.120 20 V CA -0.844 61.299 62.300 -0.262 0.000 0.980 20 V CB 2.505 34.102 31.823 -0.376 0.000 1.033 20 V HN 0.263 nan 8.190 nan 0.000 0.429 21 V N 2.685 122.424 119.914 -0.291 0.000 2.370 21 V HA 0.770 4.890 4.120 -0.000 0.000 0.283 21 V C 0.070 175.998 176.094 -0.277 0.000 1.023 21 V CA 0.095 62.132 62.300 -0.437 0.000 0.857 21 V CB 1.454 32.677 31.823 -1.000 0.000 0.985 21 V HN 1.036 nan 8.190 nan 0.000 0.443 22 T N 2.535 116.970 114.554 -0.197 0.000 2.769 22 T HA 0.228 4.578 4.350 -0.000 0.000 0.306 22 T C -1.569 173.091 174.700 -0.066 0.000 1.400 22 T CA -0.613 61.443 62.100 -0.075 0.000 1.007 22 T CB 1.834 70.723 68.868 0.034 0.000 1.392 22 T HN 0.778 nan 8.240 nan 0.000 0.500 23 D N 1.326 121.712 120.400 -0.024 0.000 2.389 23 D HA 0.305 4.945 4.640 -0.000 0.000 0.247 23 D C 1.416 177.714 176.300 -0.003 0.000 1.128 23 D CA 0.405 54.399 54.000 -0.010 0.000 0.884 23 D CB 1.665 42.470 40.800 0.008 0.000 1.194 23 D HN 0.693 nan 8.370 nan 0.000 0.441 24 A N 5.405 128.223 122.820 -0.004 0.000 1.948 24 A HA -0.237 4.083 4.320 -0.000 0.000 0.220 24 A C 2.103 179.692 177.584 0.007 0.000 1.177 24 A CA 1.376 53.413 52.037 0.000 0.000 0.636 24 A CB -0.272 18.729 19.000 0.001 0.000 0.815 24 A HN 0.749 nan 8.150 nan 0.000 0.449 25 R N -0.987 119.519 120.500 0.009 0.000 2.237 25 R HA 0.008 4.348 4.340 -0.000 0.000 0.219 25 R C 1.325 177.634 176.300 0.014 0.000 1.080 25 R CA 0.399 56.506 56.100 0.011 0.000 0.995 25 R CB -0.178 30.129 30.300 0.012 0.000 0.875 25 R HN 0.502 nan 8.270 nan 0.000 0.462 26 R N 2.518 123.029 120.500 0.018 0.000 2.679 26 R HA 0.016 4.356 4.340 -0.000 0.000 0.269 26 R C -0.015 176.301 176.300 0.027 0.000 1.076 26 R CA -0.211 55.903 56.100 0.024 0.000 1.160 26 R CB 0.592 30.912 30.300 0.034 0.000 1.054 26 R HN -0.025 nan 8.270 nan 0.000 0.507 27 K N 2.431 122.846 120.400 0.025 0.000 2.286 27 K HA -0.063 4.257 4.320 -0.000 0.000 0.256 27 K C 0.765 177.387 176.600 0.037 0.000 0.999 27 K CA 0.037 56.337 56.287 0.023 0.000 0.908 27 K CB 0.530 33.038 32.500 0.014 0.000 0.981 27 K HN 0.758 nan 8.250 nan 0.000 0.500 28 R N 0.420 120.940 120.500 0.034 0.000 2.073 28 R HA -0.085 4.255 4.340 -0.000 0.000 0.229 28 R C 0.239 176.581 176.300 0.070 0.000 1.120 28 R CA 1.542 57.673 56.100 0.053 0.000 0.967 28 R CB -0.214 30.116 30.300 0.051 0.000 0.862 28 R HN 0.611 nan 8.270 nan 0.000 0.436 29 D N 0.988 121.401 120.400 0.021 0.000 2.336 29 D HA 0.163 4.803 4.640 -0.000 0.000 0.228 29 D C 0.485 176.811 176.300 0.043 0.000 1.120 29 D CA 0.473 54.460 54.000 -0.022 0.000 0.839 29 D CB 0.577 41.275 40.800 -0.171 0.000 0.932 29 D HN 0.458 nan 8.370 nan 0.000 0.509 30 G N 0.163 109.011 108.800 0.080 0.000 2.508 30 G HA2 0.036 3.996 3.960 -0.000 0.000 0.278 30 G HA3 0.036 3.996 3.960 -0.000 0.000 0.278 30 G C 0.042 175.010 174.900 0.114 0.000 1.389 30 G CA -0.710 44.434 45.100 0.074 0.000 1.050 30 G HN 0.049 nan 8.290 nan 0.000 0.522 31 K N 0.761 121.182 120.400 0.035 0.000 2.315 31 K HA 0.045 4.365 4.320 -0.000 0.000 0.281 31 K C -0.412 176.192 176.600 0.007 0.000 1.086 31 K CA -0.138 56.122 56.287 -0.045 0.000 1.042 31 K CB -0.430 32.041 32.500 -0.048 0.000 0.949 31 K HN 0.459 nan 8.250 nan 0.000 0.450 32 Y N 1.969 122.296 120.300 0.045 0.000 2.340 32 Y HA 0.253 4.803 4.550 -0.000 0.000 0.327 32 Y C 1.097 176.990 175.900 -0.011 0.000 1.321 32 Y CA -1.037 57.068 58.100 0.009 0.000 1.433 32 Y CB 0.341 38.813 38.460 0.019 0.000 1.373 32 Y HN 0.300 nan 8.280 nan 0.000 0.538 33 I N -0.491 120.193 120.570 0.190 0.000 2.584 33 I HA 0.075 4.245 4.170 -0.000 0.000 0.255 33 I C 0.343 176.567 176.117 0.178 0.000 1.145 33 I CA 1.016 62.366 61.300 0.084 0.000 1.462 33 I CB 0.120 38.065 38.000 -0.091 0.000 1.102 33 I HN 0.756 nan 8.210 nan 0.000 0.433 34 E N 1.002 121.365 120.200 0.272 0.000 2.400 34 E HA 0.177 4.527 4.350 -0.000 0.000 0.285 34 E C -1.231 175.449 176.600 0.133 0.000 1.005 34 E CA -0.684 55.880 56.400 0.272 0.000 0.816 34 E CB 1.576 31.416 29.700 0.233 0.000 1.220 34 E HN -0.041 nan 8.360 nan 0.000 0.426 35 K N 4.888 125.381 120.400 0.155 0.000 2.227 35 K HA 0.357 4.677 4.320 -0.000 0.000 0.280 35 K C 0.509 177.114 176.600 0.008 0.000 1.041 35 K CA -0.234 55.998 56.287 -0.091 0.000 0.905 35 K CB 0.464 32.962 32.500 -0.004 0.000 1.068 35 K HN 0.559 nan 8.250 nan 0.000 0.470 36 I N 0.377 120.929 120.570 -0.031 0.000 3.966 36 I HA 0.479 4.649 4.170 -0.000 0.000 0.324 36 I C 0.242 176.352 176.117 -0.011 0.000 1.517 36 I CA -0.626 60.688 61.300 0.024 0.000 1.117 36 I CB 0.985 39.021 38.000 0.060 0.000 1.190 36 I HN 0.686 nan 8.210 nan 0.000 0.466 37 G N 1.192 109.988 108.800 -0.007 0.000 2.321 37 G HA2 0.480 4.440 3.960 -0.000 0.000 0.296 37 G HA3 0.480 4.440 3.960 -0.000 0.000 0.296 37 G C -2.085 172.872 174.900 0.096 0.000 1.287 37 G CA -0.232 44.838 45.100 -0.049 0.000 0.846 37 G HN 0.394 nan 8.290 nan 0.000 0.508 38 Y N -2.230 118.100 120.300 0.050 0.000 2.620 38 Y HA 0.780 5.330 4.550 -0.000 0.000 0.331 38 Y C -1.830 174.211 175.900 0.235 0.000 1.173 38 Y CA -2.048 56.124 58.100 0.120 0.000 1.076 38 Y CB 1.328 39.832 38.460 0.074 0.000 1.336 38 Y HN 1.368 nan 8.280 nan 0.000 0.459 39 Y N 2.153 122.673 120.300 0.366 0.000 2.401 39 Y HA 0.537 5.087 4.550 -0.000 0.000 0.330 39 Y C -1.983 174.148 175.900 0.385 0.000 1.071 39 Y CA -1.529 56.761 58.100 0.316 0.000 1.049 39 Y CB 1.881 40.475 38.460 0.223 0.000 1.239 39 Y HN 0.844 nan 8.280 nan 0.000 0.437 40 D N 8.839 129.278 120.400 0.065 0.000 2.443 40 D HA 0.334 4.974 4.640 -0.000 0.000 0.221 40 D C -1.989 174.040 176.300 -0.452 0.000 1.097 40 D CA -2.683 51.191 54.000 -0.211 0.000 0.865 40 D CB 1.817 42.687 40.800 0.116 0.000 1.034 40 D HN 0.425 nan 8.370 nan 0.000 0.511 41 P HA -0.077 nan 4.420 nan 0.000 0.234 41 P C 0.384 177.546 177.300 -0.231 0.000 1.167 41 P CA 0.498 63.256 63.100 -0.570 0.000 0.763 41 P CB 0.340 31.881 31.700 -0.265 0.000 0.835 42 R N -0.146 120.197 120.500 -0.263 0.000 2.509 42 R HA 0.158 4.498 4.340 -0.000 0.000 0.300 42 R C 0.017 176.146 176.300 -0.285 0.000 0.985 42 R CA -0.521 55.442 56.100 -0.228 0.000 1.092 42 R CB -0.033 30.169 30.300 -0.164 0.000 1.237 42 R HN -0.096 nan 8.270 nan 0.000 0.546 43 K N 1.081 121.250 120.400 -0.385 0.000 3.679 43 K HA -0.185 4.135 4.320 -0.000 0.000 0.274 43 K C 0.695 177.176 176.600 -0.199 0.000 0.839 43 K CA 1.335 57.293 56.287 -0.548 0.000 0.663 43 K CB -1.950 29.683 32.500 -1.445 0.000 1.638 43 K HN 0.415 nan 8.250 nan 0.000 0.443 44 T N -3.963 110.574 114.554 -0.029 0.000 3.129 44 T HA 0.055 4.405 4.350 -0.000 0.000 0.251 44 T C 0.665 175.413 174.700 0.080 0.000 1.117 44 T CA 0.381 62.490 62.100 0.015 0.000 1.034 44 T CB 0.335 69.230 68.868 0.044 0.000 0.968 44 T HN 0.449 nan 8.240 nan 0.000 0.526 45 T N 1.129 115.776 114.554 0.154 0.000 2.909 45 T HA 0.464 4.814 4.350 -0.000 0.000 0.299 45 T C -2.415 172.479 174.700 0.323 0.000 1.073 45 T CA -1.831 60.389 62.100 0.201 0.000 0.999 45 T CB 2.299 71.295 68.868 0.214 0.000 1.098 45 T HN -0.227 nan 8.240 nan 0.000 0.477 46 P HA 0.082 nan 4.420 nan 0.000 0.231 46 P C 0.065 177.540 177.300 0.291 0.000 1.158 46 P CA 0.738 64.017 63.100 0.299 0.000 0.763 46 P CB 0.122 31.924 31.700 0.170 0.000 0.805 47 D N 0.364 120.929 120.400 0.275 0.000 2.683 47 D HA 0.055 4.695 4.640 -0.000 0.000 0.309 47 D C 0.649 177.116 176.300 0.278 0.000 1.238 47 D CA -0.812 53.293 54.000 0.176 0.000 0.936 47 D CB -0.362 40.553 40.800 0.192 0.000 1.001 47 D HN 0.154 nan 8.370 nan 0.000 0.505 48 W N 2.518 123.917 121.300 0.166 0.000 3.316 48 W HA 0.404 5.064 4.660 -0.000 0.000 0.327 48 W C -0.850 175.812 176.519 0.238 0.000 1.232 48 W CA -0.570 56.891 57.345 0.194 0.000 1.805 48 W CB -0.270 29.263 29.460 0.122 0.000 1.090 48 W HN 0.107 nan 8.180 nan 0.000 0.654 49 L N 1.753 122.796 121.223 -0.300 0.000 2.588 49 L HA 0.534 4.874 4.340 -0.000 0.000 0.263 49 L C -1.216 175.386 176.870 -0.446 0.000 0.935 49 L CA -0.905 53.729 54.840 -0.343 0.000 0.891 49 L CB 1.801 43.510 42.059 -0.584 0.000 1.318 49 L HN -0.052 nan 8.230 nan 0.000 0.409 50 K N 3.906 123.959 120.400 -0.578 0.000 2.523 50 K HA 0.845 5.165 4.320 -0.000 0.000 0.257 50 K C -2.157 174.170 176.600 -0.456 0.000 0.932 50 K CA -0.596 55.335 56.287 -0.593 0.000 0.812 50 K CB 2.556 34.488 32.500 -0.947 0.000 1.326 50 K HN 0.436 nan 8.250 nan 0.000 0.433 51 V N 2.559 122.305 119.914 -0.280 0.000 2.733 51 V HA 0.126 4.246 4.120 -0.000 0.000 0.306 51 V C -0.684 175.338 176.094 -0.119 0.000 1.084 51 V CA -0.950 61.239 62.300 -0.184 0.000 0.905 51 V CB 1.784 33.509 31.823 -0.162 0.000 1.010 51 V HN 0.816 nan 8.190 nan 0.000 0.424 52 D N 3.517 123.876 120.400 -0.069 0.000 2.600 52 D HA 0.008 4.648 4.640 -0.000 0.000 0.226 52 D C 1.365 177.646 176.300 -0.031 0.000 1.119 52 D CA 0.392 54.374 54.000 -0.030 0.000 1.051 52 D CB 1.181 41.992 40.800 0.018 0.000 1.106 52 D HN 0.440 nan 8.370 nan 0.000 0.491 53 V N 3.274 123.150 119.914 -0.064 0.000 2.357 53 V HA -0.324 3.796 4.120 -0.000 0.000 0.257 53 V C 2.050 178.111 176.094 -0.056 0.000 1.082 53 V CA 2.721 64.972 62.300 -0.081 0.000 1.078 53 V CB -0.099 31.670 31.823 -0.090 0.000 0.663 53 V HN 0.443 nan 8.190 nan 0.000 0.455 54 E N 0.544 120.726 120.200 -0.029 0.000 2.016 54 E HA -0.183 4.167 4.350 -0.000 0.000 0.190 54 E C 2.317 178.933 176.600 0.027 0.000 0.985 54 E CA 1.647 58.039 56.400 -0.013 0.000 0.802 54 E CB -0.648 29.042 29.700 -0.016 0.000 0.762 54 E HN 0.538 nan 8.360 nan 0.000 0.448 55 R N 0.561 121.093 120.500 0.054 0.000 2.103 55 R HA -0.137 4.203 4.340 -0.000 0.000 0.242 55 R C 2.288 178.725 176.300 0.229 0.000 1.142 55 R CA 1.360 57.548 56.100 0.147 0.000 0.960 55 R CB -1.040 29.360 30.300 0.168 0.000 0.858 55 R HN 0.354 nan 8.270 nan 0.000 0.439 56 A N 1.570 124.464 122.820 0.124 0.000 1.859 56 A HA -0.220 4.100 4.320 -0.000 0.000 0.217 56 A C 2.243 179.866 177.584 0.066 0.000 1.198 56 A CA 1.582 53.674 52.037 0.092 0.000 0.629 56 A CB -0.566 18.399 19.000 -0.058 0.000 0.830 56 A HN 0.265 nan 8.150 nan 0.000 0.446 57 R N -1.935 118.556 120.500 -0.016 0.000 2.133 57 R HA -0.275 4.065 4.340 -0.000 0.000 0.245 57 R C 2.136 178.433 176.300 -0.005 0.000 1.137 57 R CA 2.184 58.263 56.100 -0.035 0.000 0.947 57 R CB -1.064 29.214 30.300 -0.036 0.000 0.865 57 R HN 0.758 nan 8.270 nan 0.000 0.437 58 Y N 0.265 120.511 120.300 -0.091 0.000 2.002 58 Y HA -0.374 4.176 4.550 -0.000 0.000 0.268 58 Y C 2.238 178.012 175.900 -0.209 0.000 1.177 58 Y CA 2.196 60.172 58.100 -0.207 0.000 1.111 58 Y CB -0.612 37.631 38.460 -0.363 0.000 0.952 58 Y HN 0.121 nan 8.280 nan 0.000 0.491 59 W N 0.376 121.484 121.300 -0.320 0.000 2.355 59 W HA -0.216 4.444 4.660 -0.000 0.000 0.309 59 W C 2.419 178.787 176.519 -0.252 0.000 1.206 59 W CA 1.360 58.488 57.345 -0.363 0.000 1.284 59 W CB -0.682 28.714 29.460 -0.107 0.000 1.145 59 W HN 0.119 nan 8.180 nan 0.000 0.502 60 L N 0.436 121.699 121.223 0.066 0.000 2.081 60 L HA -0.304 4.036 4.340 -0.000 0.000 0.212 60 L C 2.746 179.600 176.870 -0.026 0.000 1.080 60 L CA 1.831 56.695 54.840 0.039 0.000 0.754 60 L CB -1.240 40.840 42.059 0.035 0.000 0.893 60 L HN 0.103 nan 8.230 nan 0.000 0.433 61 S N -0.065 115.568 115.700 -0.111 0.000 2.419 61 S HA -0.110 4.360 4.470 -0.000 0.000 0.233 61 S C 1.334 175.836 174.600 -0.164 0.000 1.016 61 S CA 1.141 59.262 58.200 -0.131 0.000 0.974 61 S CB -0.484 62.624 63.200 -0.154 0.000 0.786 61 S HN 0.328 nan 8.310 nan 0.000 0.492 62 V N -2.559 117.207 119.914 -0.247 0.000 2.982 62 V HA 0.795 4.915 4.120 -0.000 0.000 0.368 62 V C 1.283 177.359 176.094 -0.031 0.000 1.350 62 V CA -0.215 61.979 62.300 -0.177 0.000 1.251 62 V CB -0.890 30.735 31.823 -0.330 0.000 1.284 62 V HN 0.681 nan 8.190 nan 0.000 0.533 63 G N -0.049 108.750 108.800 -0.002 0.000 2.194 63 G HA2 -0.087 3.873 3.960 -0.000 0.000 0.236 63 G HA3 -0.087 3.873 3.960 -0.000 0.000 0.236 63 G C 0.563 175.499 174.900 0.061 0.000 0.987 63 G CA 0.030 45.151 45.100 0.035 0.000 0.635 63 G HN 1.726 nan 8.290 nan 0.000 0.520 64 A N 0.535 123.415 122.820 0.100 0.000 2.567 64 A HA 0.479 4.799 4.320 -0.000 0.000 0.240 64 A C 0.525 178.143 177.584 0.057 0.000 1.053 64 A CA 0.839 52.929 52.037 0.089 0.000 0.755 64 A CB 0.216 19.303 19.000 0.145 0.000 0.978 64 A HN 0.366 nan 8.150 nan 0.000 0.507 65 Q N 3.054 122.872 119.800 0.031 0.000 2.348 65 Q HA 0.400 4.740 4.340 -0.000 0.000 0.265 65 Q C -2.571 173.441 176.000 0.019 0.000 0.998 65 Q CA -1.813 54.007 55.803 0.029 0.000 0.831 65 Q CB 2.179 30.928 28.738 0.017 0.000 1.251 65 Q HN 0.592 nan 8.270 nan 0.000 0.456 66 P HA 0.145 nan 4.420 nan 0.000 0.282 66 P C -0.124 177.180 177.300 0.007 0.000 1.249 66 P CA -0.314 62.801 63.100 0.026 0.000 0.806 66 P CB 1.125 32.868 31.700 0.071 0.000 0.984 67 T N 1.647 116.194 114.554 -0.011 0.000 2.795 67 T HA -0.013 4.337 4.350 -0.000 0.000 0.314 67 T C 1.294 175.979 174.700 -0.025 0.000 1.069 67 T CA 0.295 62.382 62.100 -0.022 0.000 1.071 67 T CB -0.068 68.779 68.868 -0.035 0.000 0.988 67 T HN 0.398 nan 8.240 nan 0.000 0.543 68 D N 1.119 121.499 120.400 -0.032 0.000 2.117 68 D HA -0.065 4.575 4.640 -0.000 0.000 0.198 68 D C 2.219 178.489 176.300 -0.050 0.000 0.982 68 D CA 1.367 55.344 54.000 -0.038 0.000 0.828 68 D CB -0.396 40.381 40.800 -0.038 0.000 0.967 68 D HN 0.504 nan 8.370 nan 0.000 0.464 69 T N 0.723 115.238 114.554 -0.065 0.000 2.821 69 T HA -0.067 4.283 4.350 -0.000 0.000 0.267 69 T C 1.987 176.615 174.700 -0.120 0.000 1.046 69 T CA 1.265 63.305 62.100 -0.101 0.000 1.139 69 T CB -0.145 68.646 68.868 -0.128 0.000 0.871 69 T HN 0.178 nan 8.240 nan 0.000 0.454 70 A N 1.983 124.751 122.820 -0.087 0.000 1.873 70 A HA -0.089 4.231 4.320 -0.000 0.000 0.215 70 A C 2.276 179.846 177.584 -0.023 0.000 1.186 70 A CA 1.832 53.827 52.037 -0.071 0.000 0.616 70 A CB -0.629 18.345 19.000 -0.043 0.000 0.823 70 A HN 0.466 nan 8.150 nan 0.000 0.442 71 R N -0.199 120.312 120.500 0.020 0.000 2.103 71 R HA -0.213 4.127 4.340 -0.000 0.000 0.242 71 R C 2.390 178.752 176.300 0.103 0.000 1.142 71 R CA 1.939 58.105 56.100 0.111 0.000 0.960 71 R CB -0.406 29.918 30.300 0.040 0.000 0.858 71 R HN 0.549 nan 8.270 nan 0.000 0.439 72 R N 0.628 121.127 120.500 -0.001 0.000 2.094 72 R HA -0.162 4.178 4.340 -0.000 0.000 0.239 72 R C 2.345 178.622 176.300 -0.038 0.000 1.137 72 R CA 2.185 58.269 56.100 -0.026 0.000 0.943 72 R CB -0.452 29.808 30.300 -0.067 0.000 0.850 72 R HN 0.352 nan 8.270 nan 0.000 0.433 73 L N 0.748 121.904 121.223 -0.113 0.000 2.083 73 L HA -0.197 4.143 4.340 -0.000 0.000 0.209 73 L C 2.596 179.408 176.870 -0.095 0.000 1.083 73 L CA 1.094 55.832 54.840 -0.169 0.000 0.752 73 L CB -0.528 41.362 42.059 -0.281 0.000 0.899 73 L HN 0.320 nan 8.230 nan 0.000 0.433 74 L N -0.423 120.782 121.223 -0.030 0.000 2.046 74 L HA -0.231 4.109 4.340 -0.000 0.000 0.208 74 L C 2.881 179.758 176.870 0.012 0.000 1.077 74 L CA 1.304 56.121 54.840 -0.039 0.000 0.747 74 L CB -0.524 41.521 42.059 -0.024 0.000 0.896 74 L HN 0.281 nan 8.230 nan 0.000 0.432 75 R N 0.113 120.743 120.500 0.218 0.000 2.073 75 R HA -0.240 4.100 4.340 -0.000 0.000 0.234 75 R C 2.375 178.725 176.300 0.083 0.000 1.134 75 R CA 1.822 58.094 56.100 0.288 0.000 0.952 75 R CB -0.227 30.209 30.300 0.227 0.000 0.850 75 R HN 0.341 nan 8.270 nan 0.000 0.433 76 Q N -0.434 119.375 119.800 0.016 0.000 2.197 76 Q HA -0.154 4.186 4.340 -0.000 0.000 0.207 76 Q C 1.297 177.256 176.000 -0.069 0.000 0.984 76 Q CA 1.785 57.568 55.803 -0.032 0.000 0.869 76 Q CB -0.066 28.632 28.738 -0.067 0.000 0.906 76 Q HN 0.466 nan 8.270 nan 0.000 0.426 77 A N -0.511 122.254 122.820 -0.092 0.000 2.278 77 A HA 0.328 4.648 4.320 -0.000 0.000 0.212 77 A C 1.135 178.664 177.584 -0.092 0.000 1.213 77 A CA 0.610 52.577 52.037 -0.118 0.000 0.840 77 A CB -0.366 18.544 19.000 -0.150 0.000 0.866 77 A HN 0.554 nan 8.150 nan 0.000 0.489 78 G N -1.141 107.626 108.800 -0.055 0.000 2.256 78 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.272 78 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.272 78 G C 0.589 175.431 174.900 -0.097 0.000 1.076 78 G CA 0.280 45.356 45.100 -0.040 0.000 0.882 78 G HN 0.672 nan 8.290 nan 0.000 0.497 79 V N -1.310 118.483 119.914 -0.202 0.000 3.129 79 V HA 0.160 4.280 4.120 -0.000 0.000 0.259 79 V C 1.947 177.724 176.094 -0.529 0.000 1.116 79 V CA 1.865 63.908 62.300 -0.427 0.000 1.127 79 V CB -0.444 30.970 31.823 -0.682 0.000 0.742 79 V HN 0.487 nan 8.190 nan 0.000 0.474 80 F N -1.114 118.822 119.950 -0.023 0.000 2.706 80 F HA 0.366 4.893 4.527 -0.000 0.000 0.308 80 F C 1.347 177.137 175.800 -0.017 0.000 1.095 80 F CA -0.540 57.449 58.000 -0.018 0.000 1.244 80 F CB 0.166 39.154 39.000 -0.020 0.000 1.063 80 F HN -0.140 nan 8.300 nan 0.000 0.582 81 R N 1.293 121.864 120.500 0.120 0.000 2.698 81 R HA 0.027 4.367 4.340 -0.000 0.000 0.266 81 R C 0.651 176.979 176.300 0.047 0.000 1.026 81 R CA 0.726 56.868 56.100 0.069 0.000 1.102 81 R CB 0.541 30.861 30.300 0.033 0.000 0.978 81 R HN 0.376 nan 8.270 nan 0.000 0.436 82 Q N 1.168 120.991 119.800 0.038 0.000 2.577 82 Q HA 0.113 4.453 4.340 -0.000 0.000 0.242 82 Q C -0.632 175.377 176.000 0.015 0.000 0.818 82 Q CA -0.468 55.351 55.803 0.026 0.000 0.962 82 Q CB 0.587 29.344 28.738 0.030 0.000 1.272 82 Q HN 0.534 nan 8.270 nan 0.000 0.593 83 E N -0.308 119.900 120.200 0.015 0.000 9.129 83 E HA -0.108 4.242 4.350 -0.000 0.000 0.468 83 E C -0.809 175.796 176.600 0.007 0.000 1.365 83 E CA 1.049 57.454 56.400 0.009 0.000 2.372 83 E CB -1.066 28.638 29.700 0.006 0.000 1.025 83 E HN 0.443 nan 8.360 nan 0.000 0.292 84 A N 0.000 122.823 122.820 0.005 0.000 2.254 84 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 84 A CA 0.000 nan 52.037 nan 0.000 0.836 84 A CB 0.000 19.000 19.000 -0.000 0.000 0.831 84 A HN 0.000 nan 8.150 nan 0.000 0.486