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 2hhh_1_P DATA FIRST_RESID 1 DATA SEQUENCE MVKIRLARFG SKHNPHYRIV VTDARRKRDG KYIEKIGYYD PRKTTPDWLK DATA SEQUENCE VDVERARYWL SVGAQPTDTA RRLLRQAGVF RQE 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 0.000 176.289 176.300 -0.018 0.000 1.140 1 M CA 0.000 55.297 55.300 -0.005 0.000 0.988 1 M CB 0.000 32.599 32.600 -0.002 0.000 1.302 2 V N 5.249 125.147 119.914 -0.027 0.000 3.032 2 V HA 0.382 4.502 4.120 -0.000 0.000 0.307 2 V C -0.518 175.538 176.094 -0.063 0.000 1.097 2 V CA 0.966 63.226 62.300 -0.067 0.000 1.191 2 V CB 0.910 32.674 31.823 -0.099 0.000 0.964 2 V HN 0.990 nan 8.190 nan 0.000 0.494 3 K N 4.951 125.295 120.400 -0.093 0.000 2.548 3 K HA 0.576 4.896 4.320 -0.000 0.000 0.282 3 K C -1.560 174.984 176.600 -0.094 0.000 1.006 3 K CA -0.853 55.395 56.287 -0.066 0.000 0.892 3 K CB 2.248 34.725 32.500 -0.037 0.000 1.499 3 K HN 0.584 nan 8.250 nan 0.000 0.433 4 I N 3.060 123.602 120.570 -0.046 0.000 2.420 4 I HA 0.380 4.550 4.170 -0.000 0.000 0.282 4 I C -0.284 175.828 176.117 -0.008 0.000 1.019 4 I CA -0.554 60.726 61.300 -0.033 0.000 1.130 4 I CB 1.164 39.174 38.000 0.016 0.000 1.262 4 I HN 0.546 nan 8.210 nan 0.000 0.454 5 R N 4.348 124.838 120.500 -0.017 0.000 2.795 5 R HA 0.682 5.022 4.340 -0.000 0.000 0.268 5 R C -1.638 174.665 176.300 0.004 0.000 1.041 5 R CA -1.049 55.046 56.100 -0.008 0.000 0.927 5 R CB 1.125 31.414 30.300 -0.018 0.000 1.235 5 R HN 0.146 nan 8.270 nan 0.000 0.463 6 L N 0.584 121.808 121.223 0.002 0.000 2.472 6 L HA 0.527 4.867 4.340 -0.000 0.000 0.260 6 L C -0.061 176.857 176.870 0.080 0.000 1.209 6 L CA 0.551 55.422 54.840 0.052 0.000 0.817 6 L CB 1.119 43.101 42.059 -0.128 0.000 1.106 6 L HN 0.907 nan 8.230 nan 0.000 0.479 7 A N 1.696 124.628 122.820 0.188 0.000 2.599 7 A HA 0.444 4.764 4.320 -0.000 0.000 0.281 7 A C -0.355 177.214 177.584 -0.025 0.000 1.137 7 A CA -0.770 51.280 52.037 0.022 0.000 0.767 7 A CB 0.565 19.534 19.000 -0.051 0.000 1.266 7 A HN 0.477 nan 8.150 nan 0.000 0.420 8 R N 0.920 121.390 120.500 -0.049 0.000 2.638 8 R HA 0.177 4.517 4.340 -0.000 0.000 0.268 8 R C -0.711 175.298 176.300 -0.485 0.000 1.006 8 R CA 0.806 56.780 56.100 -0.211 0.000 1.088 8 R CB 0.010 30.230 30.300 -0.132 0.000 0.950 8 R HN 0.725 nan 8.270 nan 0.000 0.419 9 F N -0.600 119.269 119.950 -0.135 0.000 3.142 9 F HA 0.153 4.680 4.527 -0.000 0.000 0.376 9 F C 1.330 177.065 175.800 -0.108 0.000 1.161 9 F CA 0.186 58.138 58.000 -0.080 0.000 0.988 9 F CB -0.027 38.947 39.000 -0.042 0.000 1.457 9 F HN 0.682 nan 8.300 nan 0.000 0.516 10 G N 0.738 109.552 108.800 0.024 0.000 2.713 10 G HA2 0.364 4.324 3.960 -0.000 0.000 0.170 10 G HA3 0.364 4.324 3.960 -0.000 0.000 0.170 10 G C 0.037 174.927 174.900 -0.017 0.000 1.724 10 G CA 0.979 46.096 45.100 0.030 0.000 0.892 10 G HN 0.477 nan 8.290 nan 0.000 0.376 11 S N -2.600 113.091 115.700 -0.016 0.000 2.686 11 S HA 0.284 4.754 4.470 -0.000 0.000 0.273 11 S C -0.782 173.799 174.600 -0.033 0.000 1.060 11 S CA -0.483 57.701 58.200 -0.027 0.000 0.845 11 S CB 1.104 64.292 63.200 -0.021 0.000 1.086 11 S HN 0.780 nan 8.310 nan 0.000 0.461 12 K N 1.051 121.416 120.400 -0.059 0.000 2.472 12 K HA -0.154 4.166 4.320 -0.000 0.000 0.269 12 K C 0.241 176.812 176.600 -0.049 0.000 1.056 12 K CA 1.208 57.418 56.287 -0.128 0.000 1.158 12 K CB -0.370 32.062 32.500 -0.113 0.000 0.821 12 K HN 0.785 nan 8.250 nan 0.000 0.486 13 H N 0.392 119.459 119.070 -0.006 0.000 3.904 13 H HA -0.235 4.321 4.556 -0.000 0.000 0.189 13 H C -0.274 175.055 175.328 0.001 0.000 0.960 13 H CA 1.577 57.622 56.048 -0.004 0.000 1.226 13 H CB -1.034 28.727 29.762 -0.002 0.000 1.078 13 H HN 0.720 nan 8.280 nan 0.000 0.347 14 N N 1.376 120.136 118.700 0.100 0.000 2.806 14 N HA 0.150 4.890 4.740 -0.000 0.000 0.315 14 N C -2.744 172.861 175.510 0.158 0.000 1.738 14 N CA -1.658 51.467 53.050 0.124 0.000 0.993 14 N CB 0.596 39.154 38.487 0.119 0.000 1.324 14 N HN 0.108 nan 8.380 nan 0.000 0.493 15 P HA 0.075 nan 4.420 nan 0.000 0.264 15 P C -1.020 176.103 177.300 -0.295 0.000 1.193 15 P CA 0.406 63.404 63.100 -0.170 0.000 0.763 15 P CB 0.596 32.166 31.700 -0.217 0.000 0.810 16 H N 1.237 120.025 119.070 -0.470 0.000 3.017 16 H HA 0.399 4.955 4.556 -0.000 0.000 0.340 16 H C -0.608 174.469 175.328 -0.418 0.000 1.014 16 H CA -0.154 55.696 56.048 -0.329 0.000 1.341 16 H CB 0.685 30.374 29.762 -0.121 0.000 1.739 16 H HN 0.319 nan 8.280 nan 0.000 0.506 17 Y N 1.190 121.534 120.300 0.073 0.000 2.488 17 Y HA 0.523 5.073 4.550 -0.000 0.000 0.325 17 Y C 0.546 176.595 175.900 0.248 0.000 1.204 17 Y CA -0.797 57.377 58.100 0.124 0.000 1.229 17 Y CB 1.458 39.936 38.460 0.029 0.000 1.274 17 Y HN 0.337 nan 8.280 nan 0.000 0.493 18 R N 2.161 122.919 120.500 0.429 0.000 2.487 18 R HA 0.411 4.751 4.340 -0.000 0.000 0.288 18 R C -1.540 174.860 176.300 0.166 0.000 1.394 18 R CA -0.349 55.935 56.100 0.307 0.000 1.155 18 R CB 0.198 30.704 30.300 0.342 0.000 1.156 18 R HN 0.667 nan 8.270 nan 0.000 0.553 19 I N 4.005 124.691 120.570 0.193 0.000 2.907 19 I HA -0.060 4.110 4.170 -0.000 0.000 0.285 19 I C 0.055 176.186 176.117 0.023 0.000 1.189 19 I CA 0.595 61.962 61.300 0.112 0.000 1.376 19 I CB 0.070 38.143 38.000 0.121 0.000 1.420 19 I HN 0.183 nan 8.210 nan 0.000 0.544 20 V N 7.294 127.180 119.914 -0.046 0.000 3.141 20 V HA 0.446 4.566 4.120 -0.000 0.000 0.312 20 V C -0.330 175.712 176.094 -0.088 0.000 1.157 20 V CA -0.699 61.525 62.300 -0.126 0.000 1.041 20 V CB 3.044 34.627 31.823 -0.399 0.000 1.071 20 V HN 0.308 nan 8.190 nan 0.000 0.441 21 V N 2.434 122.290 119.914 -0.097 0.000 2.328 21 V HA 0.697 4.817 4.120 -0.000 0.000 0.278 21 V C -0.026 175.957 176.094 -0.186 0.000 1.021 21 V CA 0.008 62.145 62.300 -0.271 0.000 0.838 21 V CB 1.172 32.601 31.823 -0.656 0.000 0.999 21 V HN 0.998 nan 8.190 nan 0.000 0.447 22 T N 2.159 116.621 114.554 -0.153 0.000 2.821 22 T HA 0.270 4.620 4.350 -0.000 0.000 0.306 22 T C -1.440 173.213 174.700 -0.078 0.000 1.313 22 T CA -0.631 61.425 62.100 -0.074 0.000 1.012 22 T CB 1.909 70.797 68.868 0.033 0.000 1.298 22 T HN 0.675 nan 8.240 nan 0.000 0.502 23 D N 2.165 122.536 120.400 -0.048 0.000 2.363 23 D HA 0.308 4.948 4.640 -0.000 0.000 0.263 23 D C 1.593 177.881 176.300 -0.020 0.000 1.258 23 D CA 0.627 54.606 54.000 -0.035 0.000 0.907 23 D CB 1.220 42.010 40.800 -0.017 0.000 1.107 23 D HN 0.794 nan 8.370 nan 0.000 0.495 24 A N 6.164 128.970 122.820 -0.023 0.000 1.886 24 A HA -0.369 3.951 4.320 -0.000 0.000 0.240 24 A C 1.979 179.558 177.584 -0.007 0.000 1.875 24 A CA 2.406 54.435 52.037 -0.015 0.000 0.760 24 A CB -0.726 18.267 19.000 -0.012 0.000 0.849 24 A HN 0.819 nan 8.150 nan 0.000 0.505 25 R N -0.457 120.041 120.500 -0.005 0.000 2.355 25 R HA -0.032 4.308 4.340 -0.000 0.000 0.219 25 R C 0.932 177.233 176.300 0.002 0.000 1.107 25 R CA 0.646 56.745 56.100 -0.001 0.000 1.021 25 R CB -0.328 29.972 30.300 -0.000 0.000 0.852 25 R HN 0.508 nan 8.270 nan 0.000 0.475 26 R N 1.580 122.083 120.500 0.005 0.000 2.577 26 R HA 0.137 4.477 4.340 -0.000 0.000 0.269 26 R C -0.023 176.282 176.300 0.009 0.000 1.084 26 R CA -0.406 55.701 56.100 0.011 0.000 1.163 26 R CB 0.612 30.926 30.300 0.024 0.000 1.100 26 R HN 0.006 nan 8.270 nan 0.000 0.547 27 K N 1.955 122.361 120.400 0.010 0.000 2.485 27 K HA -0.089 4.231 4.320 -0.000 0.000 0.277 27 K C 1.385 177.985 176.600 0.000 0.000 0.990 27 K CA 0.222 56.510 56.287 0.001 0.000 0.994 27 K CB 0.507 33.006 32.500 -0.002 0.000 0.906 27 K HN 0.610 nan 8.250 nan 0.000 0.488 28 R N 1.123 121.617 120.500 -0.011 0.000 2.105 28 R HA -0.173 4.167 4.340 -0.000 0.000 0.239 28 R C 0.077 176.354 176.300 -0.037 0.000 1.135 28 R CA 1.720 57.811 56.100 -0.016 0.000 0.967 28 R CB -0.076 30.215 30.300 -0.016 0.000 0.861 28 R HN 0.482 nan 8.270 nan 0.000 0.442 29 D N 0.764 121.127 120.400 -0.062 0.000 2.395 29 D HA 0.214 4.854 4.640 -0.000 0.000 0.226 29 D C 0.035 176.309 176.300 -0.043 0.000 1.146 29 D CA 0.354 54.277 54.000 -0.129 0.000 0.830 29 D CB 0.801 41.494 40.800 -0.179 0.000 0.958 29 D HN 0.465 nan 8.370 nan 0.000 0.501 30 G N -0.228 108.590 108.800 0.030 0.000 2.552 30 G HA2 0.275 4.235 3.960 -0.000 0.000 0.324 30 G HA3 0.275 4.235 3.960 -0.000 0.000 0.324 30 G C -0.303 174.687 174.900 0.151 0.000 1.217 30 G CA -0.840 44.302 45.100 0.070 0.000 0.989 30 G HN 0.001 nan 8.290 nan 0.000 0.490 31 K N -0.134 120.320 120.400 0.091 0.000 2.513 31 K HA -0.054 4.266 4.320 -0.000 0.000 0.275 31 K C -0.615 176.044 176.600 0.098 0.000 1.025 31 K CA 0.589 56.893 56.287 0.028 0.000 1.125 31 K CB -0.142 32.342 32.500 -0.027 0.000 0.843 31 K HN 0.483 nan 8.250 nan 0.000 0.486 32 Y N 1.917 122.246 120.300 0.048 0.000 2.567 32 Y HA 0.376 4.926 4.550 -0.000 0.000 0.333 32 Y C 0.896 176.804 175.900 0.014 0.000 1.106 32 Y CA -1.318 56.796 58.100 0.024 0.000 1.157 32 Y CB 0.433 38.921 38.460 0.048 0.000 1.277 32 Y HN 0.362 nan 8.280 nan 0.000 0.490 33 I N -0.036 120.624 120.570 0.150 0.000 2.353 33 I HA -0.010 4.160 4.170 -0.000 0.000 0.248 33 I C 0.406 176.630 176.117 0.179 0.000 1.119 33 I CA 1.382 62.723 61.300 0.069 0.000 1.417 33 I CB 0.079 38.027 38.000 -0.087 0.000 1.078 33 I HN 0.761 nan 8.210 nan 0.000 0.421 34 E N 0.968 121.358 120.200 0.316 0.000 2.422 34 E HA 0.164 4.514 4.350 -0.000 0.000 0.289 34 E C -1.111 175.752 176.600 0.439 0.000 0.985 34 E CA -0.696 55.951 56.400 0.412 0.000 0.812 34 E CB 1.363 31.328 29.700 0.443 0.000 1.226 34 E HN -0.008 nan 8.360 nan 0.000 0.419 35 K N 5.781 126.463 120.400 0.470 0.000 2.258 35 K HA 0.285 4.605 4.320 -0.000 0.000 0.284 35 K C 0.687 177.402 176.600 0.193 0.000 1.051 35 K CA -0.137 56.286 56.287 0.226 0.000 0.923 35 K CB 0.510 33.192 32.500 0.303 0.000 1.046 35 K HN 0.593 nan 8.250 nan 0.000 0.474 36 I N 0.706 121.360 120.570 0.139 0.000 3.345 36 I HA 0.403 4.573 4.170 -0.000 0.000 0.258 36 I C 0.801 176.980 176.117 0.105 0.000 1.134 36 I CA -0.414 60.972 61.300 0.144 0.000 1.457 36 I CB 0.269 38.369 38.000 0.167 0.000 1.425 36 I HN 0.533 nan 8.210 nan 0.000 0.461 37 G N 0.477 109.333 108.800 0.094 0.000 2.630 37 G HA2 0.627 4.587 3.960 -0.000 0.000 0.296 37 G HA3 0.627 4.587 3.960 -0.000 0.000 0.296 37 G C -1.929 173.077 174.900 0.177 0.000 1.285 37 G CA -0.522 44.616 45.100 0.062 0.000 0.958 37 G HN 0.402 nan 8.290 nan 0.000 0.479 38 Y N -0.903 119.478 120.300 0.135 0.000 2.442 38 Y HA 0.773 5.323 4.550 -0.000 0.000 0.344 38 Y C -1.760 174.314 175.900 0.291 0.000 0.976 38 Y CA -2.396 55.818 58.100 0.189 0.000 1.040 38 Y CB 1.842 40.385 38.460 0.139 0.000 1.228 38 Y HN 0.684 nan 8.280 nan 0.000 0.451 39 Y N 3.126 123.670 120.300 0.407 0.000 2.406 39 Y HA 0.589 5.139 4.550 -0.000 0.000 0.340 39 Y C -1.873 174.261 175.900 0.391 0.000 0.975 39 Y CA -2.039 56.286 58.100 0.374 0.000 1.056 39 Y CB 1.885 40.524 38.460 0.298 0.000 1.210 39 Y HN 0.847 nan 8.280 nan 0.000 0.448 40 D N 8.113 128.748 120.400 0.392 0.000 2.349 40 D HA 0.418 5.058 4.640 -0.000 0.000 0.232 40 D C -2.298 173.860 176.300 -0.237 0.000 1.071 40 D CA -2.609 51.344 54.000 -0.078 0.000 0.832 40 D CB 2.452 43.310 40.800 0.096 0.000 1.086 40 D HN 0.338 nan 8.370 nan 0.000 0.504 41 P HA -0.117 nan 4.420 nan 0.000 0.210 41 P C 1.006 178.205 177.300 -0.168 0.000 1.189 41 P CA 1.319 64.227 63.100 -0.320 0.000 0.920 41 P CB 0.181 31.749 31.700 -0.219 0.000 0.782 42 R N -0.428 119.959 120.500 -0.188 0.000 2.249 42 R HA -0.084 4.256 4.340 -0.000 0.000 0.230 42 R C 0.144 176.334 176.300 -0.184 0.000 1.121 42 R CA 0.661 56.667 56.100 -0.157 0.000 0.997 42 R CB -0.819 29.413 30.300 -0.113 0.000 0.867 42 R HN 0.185 nan 8.270 nan 0.000 0.465 43 K N 0.014 120.292 120.400 -0.203 0.000 3.619 43 K HA -0.147 4.173 4.320 -0.000 0.000 0.275 43 K C 0.691 177.300 176.600 0.016 0.000 0.993 43 K CA 1.021 57.210 56.287 -0.164 0.000 0.787 43 K CB -1.955 30.177 32.500 -0.614 0.000 1.431 43 K HN 0.449 nan 8.250 nan 0.000 0.451 44 T N -3.357 111.233 114.554 0.060 0.000 3.055 44 T HA -0.042 4.308 4.350 -0.000 0.000 0.265 44 T C 0.899 175.676 174.700 0.128 0.000 1.111 44 T CA 0.891 63.038 62.100 0.078 0.000 1.118 44 T CB -0.162 68.755 68.868 0.083 0.000 0.909 44 T HN 0.538 nan 8.240 nan 0.000 0.501 45 T N -0.979 113.694 114.554 0.199 0.000 2.916 45 T HA 0.527 4.877 4.350 -0.000 0.000 0.292 45 T C -2.304 172.561 174.700 0.274 0.000 1.055 45 T CA -1.954 60.269 62.100 0.205 0.000 1.009 45 T CB 2.199 71.185 68.868 0.197 0.000 1.118 45 T HN -0.217 nan 8.240 nan 0.000 0.497 46 P HA 0.008 nan 4.420 nan 0.000 0.228 46 P C -0.155 177.213 177.300 0.113 0.000 1.151 46 P CA 0.874 64.077 63.100 0.172 0.000 0.770 46 P CB 0.072 31.831 31.700 0.099 0.000 0.786 47 D N 0.299 120.785 120.400 0.143 0.000 2.477 47 D HA 0.096 4.736 4.640 -0.000 0.000 0.239 47 D C 0.474 176.921 176.300 0.246 0.000 1.102 47 D CA -0.759 53.288 54.000 0.078 0.000 0.901 47 D CB 0.020 40.893 40.800 0.122 0.000 1.026 47 D HN 0.211 nan 8.370 nan 0.000 0.515 48 W N 3.842 125.229 121.300 0.145 0.000 2.870 48 W HA 0.393 5.053 4.660 -0.000 0.000 0.358 48 W C -0.966 175.669 176.519 0.193 0.000 1.043 48 W CA -0.590 56.878 57.345 0.204 0.000 1.692 48 W CB 0.342 29.909 29.460 0.178 0.000 1.100 48 W HN 0.180 nan 8.180 nan 0.000 0.557 49 L N 2.326 123.438 121.223 -0.184 0.000 2.680 49 L HA 0.425 4.765 4.340 -0.000 0.000 0.260 49 L C -0.954 175.636 176.870 -0.466 0.000 0.975 49 L CA -0.280 54.400 54.840 -0.267 0.000 0.920 49 L CB 1.427 43.271 42.059 -0.358 0.000 1.234 49 L HN -0.072 nan 8.230 nan 0.000 0.429 50 K N 3.222 123.209 120.400 -0.688 0.000 2.182 50 K HA 0.708 5.028 4.320 -0.000 0.000 0.262 50 K C -0.508 175.874 176.600 -0.364 0.000 0.957 50 K CA -0.579 55.363 56.287 -0.576 0.000 0.842 50 K CB 1.916 33.921 32.500 -0.826 0.000 1.099 50 K HN 0.469 nan 8.250 nan 0.000 0.438 51 V N 1.264 121.053 119.914 -0.207 0.000 3.251 51 V HA -0.001 4.119 4.120 -0.000 0.000 0.239 51 V C -0.401 175.657 176.094 -0.060 0.000 1.332 51 V CA 0.417 62.648 62.300 -0.115 0.000 1.224 51 V CB 0.120 31.879 31.823 -0.106 0.000 1.004 51 V HN 1.093 nan 8.190 nan 0.000 0.464 52 D N 1.000 121.362 120.400 -0.063 0.000 2.990 52 D HA -0.150 4.490 4.640 -0.000 0.000 0.245 52 D C 0.936 177.217 176.300 -0.032 0.000 1.120 52 D CA 0.799 54.779 54.000 -0.034 0.000 0.838 52 D CB -0.894 39.905 40.800 -0.002 0.000 1.000 52 D HN 0.446 nan 8.370 nan 0.000 0.420 53 V N -0.022 119.857 119.914 -0.058 0.000 2.278 53 V HA -0.321 3.799 4.120 -0.000 0.000 0.251 53 V C 2.305 178.368 176.094 -0.052 0.000 1.062 53 V CA 2.425 64.680 62.300 -0.076 0.000 1.038 53 V CB -0.720 31.045 31.823 -0.098 0.000 0.646 53 V HN 0.454 nan 8.190 nan 0.000 0.447 54 E N 0.983 121.157 120.200 -0.043 0.000 2.095 54 E HA -0.279 4.071 4.350 -0.000 0.000 0.212 54 E C 2.343 178.930 176.600 -0.022 0.000 1.044 54 E CA 2.344 58.724 56.400 -0.034 0.000 0.857 54 E CB -0.451 29.227 29.700 -0.036 0.000 0.764 54 E HN 0.563 nan 8.360 nan 0.000 0.462 55 R N -0.266 120.221 120.500 -0.020 0.000 2.081 55 R HA -0.042 4.298 4.340 -0.000 0.000 0.235 55 R C 2.273 178.611 176.300 0.065 0.000 1.131 55 R CA 1.066 57.146 56.100 -0.033 0.000 0.960 55 R CB -0.858 29.438 30.300 -0.006 0.000 0.856 55 R HN 0.314 nan 8.270 nan 0.000 0.436 56 A N 1.659 124.537 122.820 0.097 0.000 1.852 56 A HA -0.249 4.071 4.320 -0.000 0.000 0.217 56 A C 2.160 179.801 177.584 0.096 0.000 1.215 56 A CA 1.875 53.992 52.037 0.134 0.000 0.641 56 A CB -0.723 18.273 19.000 -0.006 0.000 0.838 56 A HN 0.301 nan 8.150 nan 0.000 0.450 57 R N -2.109 118.384 120.500 -0.012 0.000 2.198 57 R HA -0.271 4.069 4.340 -0.000 0.000 0.258 57 R C 2.064 178.361 176.300 -0.005 0.000 1.173 57 R CA 2.062 58.144 56.100 -0.031 0.000 0.991 57 R CB -0.765 29.506 30.300 -0.049 0.000 0.879 57 R HN 0.774 nan 8.270 nan 0.000 0.460 58 Y N 0.025 120.259 120.300 -0.110 0.000 2.062 58 Y HA -0.297 4.253 4.550 -0.000 0.000 0.272 58 Y C 2.069 177.921 175.900 -0.081 0.000 1.117 58 Y CA 1.564 59.545 58.100 -0.198 0.000 1.095 58 Y CB -0.780 37.407 38.460 -0.456 0.000 0.985 58 Y HN 0.035 nan 8.280 nan 0.000 0.479 59 W N 0.587 122.010 121.300 0.205 0.000 2.285 59 W HA -0.348 4.312 4.660 -0.000 0.000 0.333 59 W C 2.499 178.991 176.519 -0.045 0.000 1.290 59 W CA 1.412 58.823 57.345 0.109 0.000 1.234 59 W CB -1.009 28.564 29.460 0.188 0.000 1.154 59 W HN 0.173 nan 8.180 nan 0.000 0.463 60 L N 0.246 121.627 121.223 0.262 0.000 2.011 60 L HA -0.411 3.929 4.340 -0.000 0.000 0.225 60 L C 2.707 179.613 176.870 0.060 0.000 1.084 60 L CA 1.967 56.890 54.840 0.138 0.000 0.791 60 L CB -1.600 40.519 42.059 0.100 0.000 0.898 60 L HN 0.129 nan 8.230 nan 0.000 0.440 61 S N -0.491 115.199 115.700 -0.018 0.000 2.407 61 S HA -0.158 4.312 4.470 -0.000 0.000 0.235 61 S C 1.452 175.986 174.600 -0.111 0.000 1.036 61 S CA 1.766 59.913 58.200 -0.088 0.000 1.013 61 S CB -0.282 62.812 63.200 -0.176 0.000 0.820 61 S HN 0.274 nan 8.310 nan 0.000 0.476 62 V N -0.037 119.803 119.914 -0.122 0.000 3.483 62 V HA 0.528 4.648 4.120 -0.000 0.000 0.301 62 V C 1.250 177.368 176.094 0.040 0.000 1.389 62 V CA 0.060 62.319 62.300 -0.070 0.000 1.101 62 V CB -0.717 31.038 31.823 -0.113 0.000 0.971 62 V HN 0.694 nan 8.190 nan 0.000 0.434 63 G N 0.795 109.630 108.800 0.058 0.000 2.392 63 G HA2 0.069 4.029 3.960 -0.000 0.000 0.215 63 G HA3 0.069 4.029 3.960 -0.000 0.000 0.215 63 G C -0.017 174.928 174.900 0.075 0.000 1.097 63 G CA -0.138 45.001 45.100 0.064 0.000 0.840 63 G HN 1.029 nan 8.290 nan 0.000 0.492 64 A N -0.316 122.565 122.820 0.101 0.000 2.301 64 A HA 0.788 5.108 4.320 -0.000 0.000 0.298 64 A C 0.273 177.888 177.584 0.051 0.000 1.185 64 A CA -0.340 51.729 52.037 0.054 0.000 0.830 64 A CB 1.040 20.077 19.000 0.062 0.000 1.112 64 A HN 0.467 nan 8.150 nan 0.000 0.508 65 Q N 3.096 122.910 119.800 0.022 0.000 2.421 65 Q HA 0.325 4.665 4.340 -0.000 0.000 0.242 65 Q C -2.371 173.646 176.000 0.029 0.000 1.024 65 Q CA -2.159 53.662 55.803 0.031 0.000 0.891 65 Q CB 0.991 29.739 28.738 0.017 0.000 1.222 65 Q HN 0.524 nan 8.270 nan 0.000 0.483 66 P HA -0.020 nan 4.420 nan 0.000 0.267 66 P C -0.346 176.978 177.300 0.040 0.000 1.205 66 P CA -0.082 63.056 63.100 0.064 0.000 0.765 66 P CB 0.981 32.759 31.700 0.130 0.000 0.828 67 T N 2.242 116.810 114.554 0.023 0.000 2.616 67 T HA -0.018 4.332 4.350 -0.000 0.000 0.327 67 T C 1.338 176.044 174.700 0.010 0.000 1.049 67 T CA 0.110 62.214 62.100 0.006 0.000 1.022 67 T CB 0.096 68.959 68.868 -0.009 0.000 1.009 67 T HN 0.439 nan 8.240 nan 0.000 0.535 68 D N 0.752 121.148 120.400 -0.005 0.000 2.106 68 D HA -0.046 4.594 4.640 -0.000 0.000 0.203 68 D C 2.291 178.586 176.300 -0.009 0.000 0.977 68 D CA 1.304 55.297 54.000 -0.010 0.000 0.844 68 D CB -0.726 40.062 40.800 -0.019 0.000 1.002 68 D HN 0.513 nan 8.370 nan 0.000 0.461 69 T N 1.380 115.923 114.554 -0.018 0.000 2.849 69 T HA -0.112 4.238 4.350 -0.000 0.000 0.270 69 T C 1.953 176.644 174.700 -0.016 0.000 1.066 69 T CA 1.289 63.374 62.100 -0.024 0.000 1.130 69 T CB -0.145 68.703 68.868 -0.033 0.000 0.864 69 T HN 0.180 nan 8.240 nan 0.000 0.481 70 A N 1.929 124.751 122.820 0.005 0.000 1.840 70 A HA 0.002 4.322 4.320 -0.000 0.000 0.214 70 A C 2.270 179.893 177.584 0.064 0.000 1.198 70 A CA 1.609 53.665 52.037 0.031 0.000 0.608 70 A CB -0.705 18.316 19.000 0.035 0.000 0.839 70 A HN 0.428 nan 8.150 nan 0.000 0.443 71 R N -0.125 120.427 120.500 0.086 0.000 2.136 71 R HA -0.267 4.073 4.340 -0.000 0.000 0.242 71 R C 2.431 178.819 176.300 0.147 0.000 1.131 71 R CA 2.351 58.547 56.100 0.161 0.000 0.937 71 R CB -0.499 29.840 30.300 0.065 0.000 0.863 71 R HN 0.536 nan 8.270 nan 0.000 0.435 72 R N 0.514 121.043 120.500 0.048 0.000 2.134 72 R HA -0.222 4.118 4.340 -0.000 0.000 0.248 72 R C 2.282 178.601 176.300 0.032 0.000 1.143 72 R CA 2.382 58.494 56.100 0.020 0.000 0.957 72 R CB -0.526 29.761 30.300 -0.022 0.000 0.867 72 R HN 0.411 nan 8.270 nan 0.000 0.441 73 L N 0.625 121.845 121.223 -0.004 0.000 1.988 73 L HA -0.194 4.146 4.340 -0.000 0.000 0.207 73 L C 2.648 179.532 176.870 0.023 0.000 1.071 73 L CA 1.325 56.141 54.840 -0.039 0.000 0.744 73 L CB -0.665 41.332 42.059 -0.104 0.000 0.893 73 L HN 0.265 nan 8.230 nan 0.000 0.433 74 L N -0.300 120.960 121.223 0.062 0.000 2.151 74 L HA -0.283 4.057 4.340 -0.000 0.000 0.215 74 L C 2.767 179.703 176.870 0.110 0.000 1.084 74 L CA 1.351 56.210 54.840 0.032 0.000 0.764 74 L CB -0.690 41.373 42.059 0.007 0.000 0.891 74 L HN 0.315 nan 8.230 nan 0.000 0.435 75 R N 0.006 120.690 120.500 0.307 0.000 2.115 75 R HA -0.141 4.199 4.340 -0.000 0.000 0.230 75 R C 2.288 178.674 176.300 0.143 0.000 1.111 75 R CA 1.056 57.366 56.100 0.351 0.000 0.976 75 R CB -0.039 30.391 30.300 0.217 0.000 0.870 75 R HN 0.430 nan 8.270 nan 0.000 0.445 76 Q N -0.907 118.932 119.800 0.066 0.000 2.369 76 Q HA -0.022 4.318 4.340 -0.000 0.000 0.206 76 Q C 1.085 177.064 176.000 -0.034 0.000 0.963 76 Q CA 1.109 56.920 55.803 0.013 0.000 0.894 76 Q CB 0.355 29.093 28.738 -0.000 0.000 0.965 76 Q HN 0.370 nan 8.270 nan 0.000 0.475 77 A N -0.475 122.320 122.820 -0.041 0.000 2.379 77 A HA 0.352 4.672 4.320 -0.000 0.000 0.236 77 A C 1.138 178.686 177.584 -0.060 0.000 1.272 77 A CA 0.504 52.493 52.037 -0.080 0.000 0.886 77 A CB -0.067 18.872 19.000 -0.103 0.000 0.962 77 A HN 0.351 nan 8.150 nan 0.000 0.504 78 G N -0.788 108.004 108.800 -0.013 0.000 2.273 78 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.280 78 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.280 78 G C 0.820 175.683 174.900 -0.061 0.000 1.047 78 G CA 0.421 45.521 45.100 0.000 0.000 0.869 78 G HN 0.606 nan 8.290 nan 0.000 0.502 79 V N -1.269 118.549 119.914 -0.160 0.000 2.490 79 V HA -0.071 4.049 4.120 -0.000 0.000 0.250 79 V C 2.230 178.015 176.094 -0.515 0.000 1.061 79 V CA 2.537 64.573 62.300 -0.441 0.000 1.064 79 V CB -0.475 30.860 31.823 -0.813 0.000 0.670 79 V HN 0.533 nan 8.190 nan 0.000 0.461 80 F N -0.966 118.982 119.950 -0.003 0.000 2.717 80 F HA 0.322 4.849 4.527 -0.000 0.000 0.297 80 F C 1.300 177.097 175.800 -0.005 0.000 1.113 80 F CA -0.659 57.340 58.000 -0.002 0.000 1.319 80 F CB -0.194 38.805 39.000 -0.001 0.000 1.097 80 F HN -0.126 nan 8.300 nan 0.000 0.595 81 R N 3.732 124.332 120.500 0.167 0.000 2.770 81 R HA -0.081 4.259 4.340 -0.000 0.000 0.361 81 R C -0.094 176.241 176.300 0.058 0.000 0.860 81 R CA 0.187 56.343 56.100 0.093 0.000 1.071 81 R CB -0.288 30.045 30.300 0.056 0.000 0.907 81 R HN 0.443 nan 8.270 nan 0.000 0.403 82 Q N 3.602 123.437 119.800 0.058 0.000 2.655 82 Q HA 0.218 4.558 4.340 -0.000 0.000 0.228 82 Q C -0.878 175.137 176.000 0.025 0.000 1.186 82 Q CA -0.809 55.017 55.803 0.038 0.000 1.004 82 Q CB 1.191 29.954 28.738 0.043 0.000 1.242 82 Q HN 0.452 nan 8.270 nan 0.000 0.558 83 E N 0.000 120.211 120.200 0.018 0.000 2.725 83 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 83 E CA 0.000 56.407 56.400 0.012 0.000 0.976 83 E CB 0.000 29.706 29.700 0.009 0.000 0.812 83 E HN 0.000 nan 8.360 nan 0.000 0.440