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 1ga5_1_A DATA FIRST_RESID -2 DATA SEQUENCE VLLCKVCGDV ASGFHYGVLA CEGCKGFFRR SIQQNQYKRC LKNENCSIVR DATA SEQUENCE INRNRCQQCR FKKCLSVGMS RDAVRFGRIP K 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 V HA 0.000 nan 4.120 nan 0.000 0.244 -2 V C 0.000 176.097 176.094 0.004 0.000 1.182 -2 V CA 0.000 62.301 62.300 0.003 0.000 1.235 -2 V CB 0.000 31.827 31.823 0.006 0.000 1.184 -1 L N 2.308 123.536 121.223 0.009 0.000 2.292 -1 L HA 0.640 5.109 4.340 0.216 0.000 0.284 -1 L C -1.012 175.870 176.870 0.020 0.000 1.065 -1 L CA -0.027 54.822 54.840 0.015 0.000 0.806 -1 L CB 0.705 42.775 42.059 0.018 0.000 1.175 -1 L HN 0.307 nan 8.230 nan 0.000 0.431 0 L N 2.914 124.149 121.223 0.020 0.000 2.341 0 L HA 0.400 4.869 4.340 0.216 0.000 0.278 0 L C -0.097 176.787 176.870 0.023 0.000 1.005 0 L CA -0.615 54.236 54.840 0.018 0.000 0.818 0 L CB 2.048 44.113 42.059 0.010 0.000 1.259 0 L HN 0.670 nan 8.230 nan 0.000 0.418 1 C N 3.235 122.550 119.300 0.025 0.000 2.638 1 C HA 0.211 4.800 4.460 0.216 0.000 0.410 1 C C 1.730 176.724 174.990 0.007 0.000 1.404 1 C CA 0.197 59.231 59.018 0.026 0.000 1.651 1 C CB 0.075 27.833 27.740 0.030 0.000 2.495 1 C HN 1.036 nan 8.230 nan 0.000 0.606 2 K N 3.859 124.259 120.400 -0.000 0.000 2.209 2 K HA -0.056 4.393 4.320 0.216 0.000 0.204 2 K C 1.397 177.979 176.600 -0.030 0.000 1.048 2 K CA 2.249 58.526 56.287 -0.016 0.000 0.940 2 K CB -0.625 31.858 32.500 -0.027 0.000 0.729 2 K HN 0.817 nan 8.250 nan 0.000 0.451 3 V N -0.360 119.535 119.914 -0.033 0.000 2.426 3 V HA -0.121 4.128 4.120 0.216 0.000 0.242 3 V C 2.603 178.669 176.094 -0.047 0.000 1.036 3 V CA 1.466 63.738 62.300 -0.046 0.000 1.044 3 V CB 0.366 32.159 31.823 -0.050 0.000 0.688 3 V HN 0.904 nan 8.190 nan 0.000 0.462 4 C N -0.922 118.356 119.300 -0.037 0.000 3.392 4 C HA 0.690 5.280 4.460 0.216 0.000 0.301 4 C C 1.906 176.881 174.990 -0.025 0.000 1.354 4 C CA 0.085 59.078 59.018 -0.040 0.000 1.732 4 C CB 0.142 27.852 27.740 -0.051 0.000 2.269 4 C HN 0.874 nan 8.230 nan 0.000 0.673 5 G N 1.024 109.815 108.800 -0.015 0.000 2.195 5 G HA2 -0.209 3.881 3.960 0.216 0.000 0.246 5 G HA3 -0.209 3.881 3.960 0.216 0.000 0.246 5 G C -0.066 174.833 174.900 -0.001 0.000 0.984 5 G CA 0.545 45.640 45.100 -0.008 0.000 0.633 5 G HN 0.647 nan 8.290 nan 0.000 0.525 6 D N 0.485 120.886 120.400 0.001 0.000 2.312 6 D HA 0.330 5.100 4.640 0.216 0.000 0.244 6 D C 1.527 177.837 176.300 0.017 0.000 1.328 6 D CA 0.672 54.677 54.000 0.008 0.000 0.965 6 D CB 0.771 41.578 40.800 0.010 0.000 1.140 6 D HN 0.879 nan 8.370 nan 0.000 0.523 7 V N -0.780 119.147 119.914 0.022 0.000 2.555 7 V HA 0.540 4.790 4.120 0.216 0.000 0.286 7 V C 0.347 176.466 176.094 0.043 0.000 1.044 7 V CA -0.934 61.382 62.300 0.027 0.000 1.026 7 V CB 0.312 32.150 31.823 0.025 0.000 0.981 7 V HN 0.546 nan 8.190 nan 0.000 0.480 8 A N 4.055 126.902 122.820 0.046 0.000 2.401 8 A HA 0.556 5.006 4.320 0.216 0.000 0.259 8 A C 1.208 178.839 177.584 0.078 0.000 1.103 8 A CA 0.142 52.220 52.037 0.068 0.000 0.789 8 A CB 0.665 19.697 19.000 0.053 0.000 1.035 8 A HN 1.635 nan 8.150 nan 0.000 0.491 9 S N 1.418 117.201 115.700 0.138 0.000 2.535 9 S HA 0.501 5.100 4.470 0.216 0.000 0.214 9 S C 0.831 175.510 174.600 0.131 0.000 0.980 9 S CA 0.467 58.758 58.200 0.151 0.000 0.907 9 S CB -0.151 63.163 63.200 0.188 0.000 0.790 9 S HN 1.983 nan 8.310 nan 0.000 0.510 10 G N 0.556 109.360 108.800 0.007 0.000 2.335 10 G HA2 0.404 4.493 3.960 0.216 0.000 0.291 10 G HA3 0.404 4.493 3.960 0.216 0.000 0.291 10 G C -2.126 172.511 174.900 -0.439 0.000 1.261 10 G CA -0.876 44.060 45.100 -0.273 0.000 0.871 10 G HN 0.183 nan 8.290 nan 0.000 0.491 11 F N 2.483 122.035 119.950 -0.664 0.000 2.361 11 F HA 0.685 5.346 4.527 0.225 0.000 0.364 11 F C -0.466 174.972 175.800 -0.603 0.000 1.117 11 F CA -0.838 56.891 58.000 -0.453 0.000 1.071 11 F CB 0.816 39.661 39.000 -0.259 0.000 1.188 11 F HN 0.359 nan 8.300 nan 0.000 0.464 12 H N 5.898 124.726 119.070 -0.404 0.000 2.589 12 H HA 0.224 4.902 4.556 0.203 0.000 0.351 12 H C -0.496 174.560 175.328 -0.454 0.000 1.074 12 H CA -0.619 55.164 56.048 -0.442 0.000 1.203 12 H CB 0.936 30.574 29.762 -0.206 0.000 1.558 12 H HN 0.721 nan 8.280 nan 0.000 0.522 13 Y N 1.263 121.445 120.300 -0.196 0.000 3.978 13 Y HA -0.277 4.323 4.550 0.083 0.000 0.219 13 Y C 1.628 177.311 175.900 -0.362 0.000 1.153 13 Y CA 1.568 59.559 58.100 -0.182 0.000 1.718 13 Y CB -1.798 36.637 38.460 -0.041 0.000 1.541 13 Y HN 1.133 nan 8.280 nan 0.000 0.640 14 G N -2.129 106.289 108.800 -0.635 0.000 2.195 14 G HA2 -0.010 4.080 3.960 0.216 0.000 0.224 14 G HA3 -0.010 4.080 3.960 0.216 0.000 0.224 14 G C -0.142 174.226 174.900 -0.886 0.000 0.990 14 G CA 0.053 44.731 45.100 -0.703 0.000 0.639 14 G HN 1.491 nan 8.290 nan 0.000 0.514 15 V N -1.648 117.742 119.914 -0.874 0.000 2.888 15 V HA 0.837 5.086 4.120 0.216 0.000 0.309 15 V C 0.408 176.315 176.094 -0.311 0.000 1.114 15 V CA -1.594 60.458 62.300 -0.413 0.000 0.940 15 V CB 1.829 33.534 31.823 -0.196 0.000 1.021 15 V HN 0.434 nan 8.190 nan 0.000 0.426 16 L N 3.654 124.889 121.223 0.020 0.000 2.490 16 L HA 0.696 5.165 4.340 0.216 0.000 0.274 16 L C 0.667 177.551 176.870 0.023 0.000 1.201 16 L CA 1.186 56.065 54.840 0.066 0.000 0.869 16 L CB 0.599 42.733 42.059 0.124 0.000 1.123 16 L HN 1.151 nan 8.230 nan 0.000 0.484 17 A N 1.791 124.660 122.820 0.081 0.000 2.610 17 A HA 0.649 5.099 4.320 0.216 0.000 0.291 17 A C -0.515 177.189 177.584 0.199 0.000 1.086 17 A CA -0.739 51.383 52.037 0.142 0.000 0.677 17 A CB 0.760 19.858 19.000 0.164 0.000 1.278 17 A HN 0.870 nan 8.150 nan 0.000 0.414 18 C N -0.444 118.932 119.300 0.126 0.000 2.563 18 C HA 0.599 5.189 4.460 0.216 0.000 0.358 18 C C 1.446 176.497 174.990 0.100 0.000 1.336 18 C CA -0.255 58.826 59.018 0.105 0.000 2.454 18 C CB 0.129 27.904 27.740 0.059 0.000 2.448 18 C HN 0.875 nan 8.230 nan 0.000 0.670 19 E N 0.928 121.170 120.200 0.070 0.000 2.106 19 E HA -0.026 4.454 4.350 0.216 0.000 0.192 19 E C 2.290 178.913 176.600 0.039 0.000 0.984 19 E CA 1.766 58.179 56.400 0.022 0.000 0.806 19 E CB -0.732 28.986 29.700 0.030 0.000 0.750 19 E HN 1.018 nan 8.360 nan 0.000 0.458 20 G N 0.456 109.289 108.800 0.056 0.000 2.418 20 G HA2 -0.258 3.831 3.960 0.216 0.000 0.217 20 G HA3 -0.258 3.831 3.960 0.216 0.000 0.217 20 G C 1.814 176.793 174.900 0.132 0.000 1.158 20 G CA 1.062 46.206 45.100 0.075 0.000 0.771 20 G HN 0.326 nan 8.290 nan 0.000 0.545 21 C N 0.151 119.524 119.300 0.123 0.000 2.495 21 C HA 0.200 4.789 4.460 0.216 0.000 0.275 21 C C 2.617 177.776 174.990 0.282 0.000 1.392 21 C CA 0.595 59.733 59.018 0.201 0.000 1.766 21 C CB -0.429 27.376 27.740 0.109 0.000 1.933 21 C HN 0.640 nan 8.230 nan 0.000 0.519 22 K N 1.769 122.274 120.400 0.175 0.000 2.001 22 K HA -0.075 4.374 4.320 0.216 0.000 0.208 22 K C 2.141 178.891 176.600 0.250 0.000 1.048 22 K CA 1.997 58.391 56.287 0.178 0.000 0.932 22 K CB -0.630 31.738 32.500 -0.220 0.000 0.715 22 K HN 0.397 nan 8.250 nan 0.000 0.437 23 G N 0.708 109.604 108.800 0.160 0.000 2.421 23 G HA2 -0.275 3.814 3.960 0.216 0.000 0.216 23 G HA3 -0.275 3.814 3.960 0.216 0.000 0.216 23 G C 1.370 176.370 174.900 0.166 0.000 1.171 23 G CA 0.710 45.894 45.100 0.140 0.000 0.775 23 G HN 0.440 nan 8.290 nan 0.000 0.543 24 F N 0.797 120.814 119.950 0.112 0.000 2.069 24 F HA -0.083 4.575 4.527 0.219 0.000 0.298 24 F C 2.176 178.094 175.800 0.196 0.000 1.113 24 F CA 1.831 59.911 58.000 0.133 0.000 1.214 24 F CB -0.391 38.688 39.000 0.131 0.000 0.978 24 F HN 0.130 nan 8.300 nan 0.000 0.474 25 F N 1.460 121.498 119.950 0.147 0.000 2.046 25 F HA -0.182 4.450 4.527 0.176 0.000 0.297 25 F C 2.771 178.477 175.800 -0.157 0.000 1.123 25 F CA 2.352 60.378 58.000 0.043 0.000 1.199 25 F CB -0.996 38.027 39.000 0.038 0.000 0.972 25 F HN -0.063 nan 8.300 nan 0.000 0.474 26 R N 0.368 120.709 120.500 -0.266 0.000 2.103 26 R HA -0.268 4.201 4.340 0.216 0.000 0.234 26 R C 2.592 178.680 176.300 -0.353 0.000 1.132 26 R CA 2.122 57.990 56.100 -0.386 0.000 0.925 26 R CB -0.651 29.631 30.300 -0.030 0.000 0.842 26 R HN 0.308 nan 8.270 nan 0.000 0.430 27 R N 0.098 120.459 120.500 -0.231 0.000 2.159 27 R HA -0.217 4.252 4.340 0.216 0.000 0.249 27 R C 2.191 178.259 176.300 -0.386 0.000 1.136 27 R CA 2.615 58.570 56.100 -0.241 0.000 0.951 27 R CB -0.367 29.826 30.300 -0.178 0.000 0.876 27 R HN 0.259 nan 8.270 nan 0.000 0.440 28 S N 0.633 115.990 115.700 -0.571 0.000 2.349 28 S HA -0.120 4.479 4.470 0.216 0.000 0.216 28 S C 1.495 175.688 174.600 -0.679 0.000 1.033 28 S CA 1.068 58.792 58.200 -0.792 0.000 1.021 28 S CB -0.304 62.180 63.200 -1.194 0.000 0.968 28 S HN 0.488 nan 8.310 nan 0.000 0.426 29 I N 2.323 122.523 120.570 -0.616 0.000 2.848 29 I HA 0.212 4.512 4.170 0.216 0.000 0.274 29 I C -0.080 175.808 176.117 -0.382 0.000 1.049 29 I CA 0.257 61.271 61.300 -0.477 0.000 2.038 29 I CB -1.776 35.786 38.000 -0.731 0.000 1.403 29 I HN 0.357 nan 8.210 nan 0.000 0.847 30 Q N 3.237 122.845 119.800 -0.319 0.000 3.370 30 Q HA 0.437 4.907 4.340 0.216 0.000 0.165 30 Q C -0.073 175.801 176.000 -0.210 0.000 0.925 30 Q CA 0.348 56.019 55.803 -0.220 0.000 1.332 30 Q CB -0.490 28.136 28.738 -0.187 0.000 1.506 30 Q HN 1.081 nan 8.270 nan 0.000 0.643 31 Q N -2.314 117.379 119.800 -0.178 0.000 2.451 31 Q HA 0.195 4.665 4.340 0.216 0.000 0.241 31 Q C 1.295 177.169 176.000 -0.211 0.000 0.714 31 Q CA 1.773 57.478 55.803 -0.163 0.000 1.257 31 Q CB -3.041 25.607 28.738 -0.150 0.000 1.243 31 Q HN 2.811 nan 8.270 nan 0.000 0.783 32 N N -0.852 117.703 118.700 -0.242 0.000 2.056 32 N HA 0.503 5.372 4.740 0.216 0.000 0.265 32 N C 0.567 175.909 175.510 -0.281 0.000 1.215 32 N CA 2.160 55.034 53.050 -0.293 0.000 0.842 32 N CB -0.110 38.241 38.487 -0.226 0.000 1.063 32 N HN 2.373 nan 8.380 nan 0.000 0.472 33 Q N -0.586 119.033 119.800 -0.303 0.000 2.205 33 Q HA 0.635 5.104 4.340 0.216 0.000 0.249 33 Q C -0.856 174.976 176.000 -0.279 0.000 0.948 33 Q CA -0.528 55.119 55.803 -0.260 0.000 0.895 33 Q CB 0.693 29.372 28.738 -0.097 0.000 1.249 33 Q HN 0.791 nan 8.270 nan 0.000 0.458 34 Y N 1.060 121.339 120.300 -0.035 0.000 2.352 34 Y HA 0.362 5.039 4.550 0.212 0.000 0.326 34 Y C 0.744 176.655 175.900 0.019 0.000 1.166 34 Y CA -1.019 57.080 58.100 -0.001 0.000 1.182 34 Y CB 1.629 40.120 38.460 0.050 0.000 1.216 34 Y HN 0.729 nan 8.280 nan 0.000 0.474 35 K N 1.036 121.570 120.400 0.224 0.000 2.552 35 K HA 0.171 4.621 4.320 0.216 0.000 0.276 35 K C 0.495 177.161 176.600 0.111 0.000 0.960 35 K CA 0.157 56.517 56.287 0.122 0.000 0.961 35 K CB 0.060 32.617 32.500 0.095 0.000 0.902 35 K HN 0.777 nan 8.250 nan 0.000 0.515 36 R N 1.030 121.574 120.500 0.073 0.000 2.543 36 R HA 0.053 4.522 4.340 0.216 0.000 0.277 36 R C 0.152 176.484 176.300 0.053 0.000 1.074 36 R CA -0.255 55.882 56.100 0.063 0.000 1.076 36 R CB -0.197 30.129 30.300 0.044 0.000 0.993 36 R HN 0.823 nan 8.270 nan 0.000 0.459 37 C N 3.096 122.427 119.300 0.052 0.000 2.563 37 C HA 0.165 4.754 4.460 0.216 0.000 0.411 37 C C 1.469 176.473 174.990 0.024 0.000 1.386 37 C CA -0.063 58.977 59.018 0.035 0.000 1.703 37 C CB -1.213 26.547 27.740 0.034 0.000 2.596 37 C HN 0.806 nan 8.230 nan 0.000 0.605 38 L N 5.496 126.729 121.223 0.015 0.000 2.688 38 L HA 0.261 4.730 4.340 0.216 0.000 0.234 38 L C 0.949 177.823 176.870 0.007 0.000 1.192 38 L CA 0.312 55.159 54.840 0.011 0.000 0.984 38 L CB -0.973 41.091 42.059 0.007 0.000 1.232 38 L HN 0.703 nan 8.230 nan 0.000 0.465 39 K N -0.336 120.069 120.400 0.008 0.000 1.699 39 K HA 0.342 4.791 4.320 0.216 0.000 0.281 39 K C -0.231 176.373 176.600 0.008 0.000 0.790 39 K CA -0.052 56.238 56.287 0.005 0.000 0.451 39 K CB -0.222 32.279 32.500 0.001 0.000 2.718 39 K HN -0.073 nan 8.250 nan 0.000 0.951 40 N N 0.993 119.697 118.700 0.005 0.000 2.495 40 N HA 0.349 5.219 4.740 0.216 0.000 0.280 40 N C 0.803 176.319 175.510 0.009 0.000 1.168 40 N CA 0.462 53.516 53.050 0.007 0.000 0.978 40 N CB -0.090 38.400 38.487 0.004 0.000 1.191 40 N HN 0.479 nan 8.380 nan 0.000 0.497 41 E N -0.078 120.130 120.200 0.013 0.000 2.499 41 E HA -0.068 4.411 4.350 0.216 0.000 0.207 41 E C -0.262 176.344 176.600 0.010 0.000 1.175 41 E CA 0.456 56.866 56.400 0.017 0.000 0.932 41 E CB -0.881 28.831 29.700 0.021 0.000 0.906 41 E HN 0.582 nan 8.360 nan 0.000 0.556 42 N N -0.246 118.456 118.700 0.003 0.000 2.573 42 N HA 0.321 5.190 4.740 0.216 0.000 0.262 42 N C -1.689 173.815 175.510 -0.009 0.000 1.029 42 N CA -0.338 52.709 53.050 -0.004 0.000 0.882 42 N CB 1.399 39.884 38.487 -0.005 0.000 1.204 42 N HN 0.248 nan 8.380 nan 0.000 0.519 43 C N 1.332 120.622 119.300 -0.016 0.000 2.340 43 C HA 0.362 4.952 4.460 0.216 0.000 0.323 43 C C 0.826 175.797 174.990 -0.031 0.000 1.260 43 C CA -1.134 57.870 59.018 -0.023 0.000 1.464 43 C CB 0.256 27.979 27.740 -0.029 0.000 2.156 43 C HN 0.674 nan 8.230 nan 0.000 0.476 44 S N 3.877 119.560 115.700 -0.029 0.000 2.465 44 S HA 0.215 4.814 4.470 0.216 0.000 0.307 44 S C -0.058 174.516 174.600 -0.043 0.000 1.187 44 S CA -0.250 57.931 58.200 -0.032 0.000 1.141 44 S CB -0.390 62.794 63.200 -0.025 0.000 1.108 44 S HN 0.521 nan 8.310 nan 0.000 0.525 45 I N 4.550 125.089 120.570 -0.053 0.000 2.421 45 I HA 0.244 4.543 4.170 0.216 0.000 0.291 45 I C 0.219 176.301 176.117 -0.059 0.000 1.089 45 I CA -0.188 61.070 61.300 -0.071 0.000 1.354 45 I CB -0.524 37.422 38.000 -0.091 0.000 1.413 45 I HN 0.456 nan 8.210 nan 0.000 0.513 46 V N 6.854 126.735 119.914 -0.056 0.000 3.040 46 V HA 0.409 4.658 4.120 0.216 0.000 0.312 46 V C 1.425 177.493 176.094 -0.043 0.000 1.115 46 V CA -0.989 61.285 62.300 -0.043 0.000 0.998 46 V CB 2.260 34.064 31.823 -0.032 0.000 1.042 46 V HN 0.713 nan 8.190 nan 0.000 0.433 47 R N 1.140 121.621 120.500 -0.032 0.000 2.208 47 R HA -0.228 4.241 4.340 0.216 0.000 0.262 47 R C 1.693 177.977 176.300 -0.027 0.000 1.166 47 R CA 2.852 58.937 56.100 -0.025 0.000 0.987 47 R CB -0.206 30.085 30.300 -0.015 0.000 0.887 47 R HN 0.854 nan 8.270 nan 0.000 0.459 48 I N -1.876 118.678 120.570 -0.027 0.000 3.265 48 I HA 0.041 4.340 4.170 0.216 0.000 0.282 48 I C 0.837 176.934 176.117 -0.033 0.000 1.207 48 I CA 0.711 61.995 61.300 -0.025 0.000 1.449 48 I CB -0.176 37.812 38.000 -0.019 0.000 1.121 48 I HN 0.066 nan 8.210 nan 0.000 0.442 49 N N 2.545 121.220 118.700 -0.041 0.000 2.234 49 N HA 0.013 4.883 4.740 0.216 0.000 0.227 49 N C 1.474 176.940 175.510 -0.074 0.000 1.151 49 N CA -0.317 52.703 53.050 -0.049 0.000 0.865 49 N CB -0.365 38.097 38.487 -0.043 0.000 1.066 49 N HN 0.530 nan 8.380 nan 0.000 0.515 50 R N 0.485 120.933 120.500 -0.087 0.000 2.120 50 R HA -0.011 4.458 4.340 0.216 0.000 0.234 50 R C 0.468 176.659 176.300 -0.182 0.000 1.123 50 R CA 1.570 57.588 56.100 -0.136 0.000 0.975 50 R CB -0.729 29.490 30.300 -0.135 0.000 0.866 50 R HN 0.173 nan 8.270 nan 0.000 0.446 51 N N 0.102 118.723 118.700 -0.133 0.000 2.422 51 N HA -0.006 4.863 4.740 0.216 0.000 0.181 51 N C 2.007 177.456 175.510 -0.102 0.000 1.080 51 N CA 0.805 53.778 53.050 -0.128 0.000 0.893 51 N CB 0.068 38.514 38.487 -0.069 0.000 0.973 51 N HN 0.389 nan 8.380 nan 0.000 0.456 52 R N 0.318 120.766 120.500 -0.086 0.000 2.241 52 R HA 0.080 4.550 4.340 0.216 0.000 0.224 52 R C 0.830 177.088 176.300 -0.069 0.000 1.101 52 R CA 1.204 57.267 56.100 -0.063 0.000 0.995 52 R CB -1.523 28.748 30.300 -0.049 0.000 0.870 52 R HN 0.360 nan 8.270 nan 0.000 0.463 53 C N 0.103 119.340 119.300 -0.105 0.000 3.220 53 C HA 0.320 4.909 4.460 0.216 0.000 0.352 53 C C 1.154 176.045 174.990 -0.165 0.000 1.031 53 C CA -0.797 58.161 59.018 -0.101 0.000 1.338 53 C CB 0.481 28.182 27.740 -0.064 0.000 1.763 53 C HN 0.707 nan 8.230 nan 0.000 0.548 54 Q N 1.846 121.508 119.800 -0.230 0.000 2.135 54 Q HA -0.188 4.281 4.340 0.216 0.000 0.204 54 Q C 2.318 178.144 176.000 -0.290 0.000 0.981 54 Q CA 2.373 57.921 55.803 -0.426 0.000 0.856 54 Q CB -0.002 28.247 28.738 -0.815 0.000 0.902 54 Q HN 0.958 nan 8.270 nan 0.000 0.425 55 Q N 0.614 120.357 119.800 -0.095 0.000 2.030 55 Q HA -0.181 4.288 4.340 0.216 0.000 0.204 55 Q C 2.227 178.310 176.000 0.138 0.000 0.986 55 Q CA 1.904 57.788 55.803 0.135 0.000 0.843 55 Q CB -1.393 27.428 28.738 0.140 0.000 0.904 55 Q HN 0.575 nan 8.270 nan 0.000 0.420 56 C N -0.381 118.944 119.300 0.041 0.000 2.446 56 C HA 0.062 4.652 4.460 0.216 0.000 0.279 56 C C 2.772 177.764 174.990 0.002 0.000 1.366 56 C CA 0.708 59.740 59.018 0.023 0.000 1.763 56 C CB -0.849 26.883 27.740 -0.012 0.000 1.929 56 C HN 0.783 nan 8.230 nan 0.000 0.509 57 R N 0.102 120.568 120.500 -0.056 0.000 2.064 57 R HA -0.123 4.346 4.340 0.216 0.000 0.228 57 R C 2.188 178.550 176.300 0.103 0.000 1.144 57 R CA 1.721 57.724 56.100 -0.162 0.000 0.932 57 R CB -0.669 29.276 30.300 -0.591 0.000 0.833 57 R HN 0.418 nan 8.270 nan 0.000 0.429 58 F N 2.195 122.326 119.950 0.303 0.000 2.126 58 F HA -0.210 4.438 4.527 0.203 0.000 0.299 58 F C 2.479 178.470 175.800 0.320 0.000 1.096 58 F CA 2.607 60.985 58.000 0.629 0.000 1.255 58 F CB -0.656 38.741 39.000 0.660 0.000 0.997 58 F HN 0.111 nan 8.300 nan 0.000 0.479 59 K N 0.294 120.803 120.400 0.183 0.000 2.152 59 K HA -0.199 4.251 4.320 0.216 0.000 0.206 59 K C 2.033 178.597 176.600 -0.060 0.000 1.048 59 K CA 1.855 58.152 56.287 0.017 0.000 0.933 59 K CB -0.995 31.555 32.500 0.083 0.000 0.721 59 K HN 0.372 nan 8.250 nan 0.000 0.447 60 K N 0.186 120.569 120.400 -0.029 0.000 2.103 60 K HA -0.004 4.445 4.320 0.216 0.000 0.204 60 K C 2.116 178.656 176.600 -0.100 0.000 1.052 60 K CA 1.479 57.731 56.287 -0.058 0.000 0.945 60 K CB -0.875 31.594 32.500 -0.052 0.000 0.722 60 K HN 0.502 nan 8.250 nan 0.000 0.443 61 C N 0.480 119.720 119.300 -0.101 0.000 2.436 61 C HA -0.055 4.534 4.460 0.216 0.000 0.277 61 C C 2.467 177.259 174.990 -0.331 0.000 1.241 61 C CA 0.677 59.573 59.018 -0.204 0.000 1.721 61 C CB -1.097 26.589 27.740 -0.089 0.000 2.043 61 C HN 0.462 nan 8.230 nan 0.000 0.472 62 L N 0.839 121.870 121.223 -0.320 0.000 2.012 62 L HA -0.178 4.292 4.340 0.216 0.000 0.210 62 L C 2.813 179.580 176.870 -0.171 0.000 1.073 62 L CA 1.800 56.488 54.840 -0.252 0.000 0.748 62 L CB -1.006 40.899 42.059 -0.256 0.000 0.891 62 L HN 0.409 nan 8.230 nan 0.000 0.431 63 S N 0.288 115.903 115.700 -0.141 0.000 2.380 63 S HA -0.216 4.384 4.470 0.216 0.000 0.229 63 S C 1.902 176.448 174.600 -0.089 0.000 1.050 63 S CA 2.146 60.291 58.200 -0.092 0.000 1.100 63 S CB -0.428 62.728 63.200 -0.072 0.000 0.984 63 S HN 0.356 nan 8.310 nan 0.000 0.434 64 V N -1.713 118.135 119.914 -0.110 0.000 3.141 64 V HA 0.453 4.702 4.120 0.216 0.000 0.265 64 V C 1.574 177.602 176.094 -0.110 0.000 1.126 64 V CA 1.157 63.398 62.300 -0.098 0.000 1.141 64 V CB -0.778 30.987 31.823 -0.098 0.000 0.743 64 V HN 0.860 nan 8.190 nan 0.000 0.492 65 G N -0.744 107.970 108.800 -0.144 0.000 2.227 65 G HA2 -0.170 3.920 3.960 0.216 0.000 0.168 65 G HA3 -0.170 3.920 3.960 0.216 0.000 0.168 65 G C -0.067 174.717 174.900 -0.193 0.000 1.006 65 G CA -0.089 44.932 45.100 -0.132 0.000 0.684 65 G HN 0.446 nan 8.290 nan 0.000 0.489 66 M N 2.037 121.420 119.600 -0.362 0.000 2.238 66 M HA 0.483 5.093 4.480 0.216 0.000 0.350 66 M C 0.714 176.817 176.300 -0.328 0.000 1.321 66 M CA 1.023 55.974 55.300 -0.581 0.000 1.097 66 M CB 1.009 32.794 32.600 -1.359 0.000 1.713 66 M HN 0.737 nan 8.290 nan 0.000 0.455 67 S N 2.442 118.164 115.700 0.036 0.000 2.595 67 S HA 0.433 5.032 4.470 0.216 0.000 0.270 67 S C -0.038 174.771 174.600 0.348 0.000 1.145 67 S CA -1.176 57.195 58.200 0.285 0.000 0.825 67 S CB 1.547 64.835 63.200 0.147 0.000 1.107 67 S HN 0.798 nan 8.310 nan 0.000 0.461 68 R N 0.165 120.838 120.500 0.290 0.000 2.235 68 R HA 0.057 4.526 4.340 0.216 0.000 0.213 68 R C 0.221 176.642 176.300 0.201 0.000 1.059 68 R CA 1.146 57.429 56.100 0.305 0.000 0.997 68 R CB -0.273 30.142 30.300 0.191 0.000 0.884 68 R HN 0.620 nan 8.270 nan 0.000 0.462 69 D N 0.097 120.586 120.400 0.149 0.000 2.349 69 D HA 0.017 4.786 4.640 0.216 0.000 0.215 69 D C 0.742 177.097 176.300 0.091 0.000 1.016 69 D CA 0.476 54.539 54.000 0.106 0.000 0.870 69 D CB 0.594 41.444 40.800 0.082 0.000 0.917 69 D HN 0.178 nan 8.370 nan 0.000 0.524 70 A N 0.503 123.377 122.820 0.090 0.000 2.574 70 A HA 0.276 4.726 4.320 0.216 0.000 0.283 70 A C 0.620 178.217 177.584 0.022 0.000 1.270 70 A CA -0.278 51.792 52.037 0.056 0.000 0.945 70 A CB 0.323 19.335 19.000 0.022 0.000 1.127 70 A HN -0.054 nan 8.150 nan 0.000 0.522 71 V N 0.869 120.790 119.914 0.012 0.000 2.715 71 V HA 0.248 4.497 4.120 0.216 0.000 0.299 71 V C 0.673 176.742 176.094 -0.043 0.000 1.054 71 V CA 0.030 62.264 62.300 -0.109 0.000 1.077 71 V CB 1.035 32.750 31.823 -0.180 0.000 0.972 71 V HN 0.559 nan 8.190 nan 0.000 0.484 72 R N 4.011 124.471 120.500 -0.067 0.000 2.521 72 R HA 0.393 4.862 4.340 0.216 0.000 0.295 72 R C -1.408 174.870 176.300 -0.036 0.000 1.183 72 R CA -0.455 55.672 56.100 0.045 0.000 0.957 72 R CB 0.717 31.121 30.300 0.174 0.000 1.171 72 R HN 0.540 nan 8.270 nan 0.000 0.494 73 F N 2.179 122.163 119.950 0.057 0.000 2.378 73 F HA 0.587 5.228 4.527 0.189 0.000 0.319 73 F C 1.512 177.326 175.800 0.023 0.000 1.155 73 F CA 1.404 59.425 58.000 0.036 0.000 1.157 73 F CB 1.426 40.442 39.000 0.027 0.000 1.252 73 F HN 0.820 nan 8.300 nan 0.000 0.550 74 G N 1.271 110.219 108.800 0.247 0.000 2.660 74 G HA2 -0.180 3.910 3.960 0.216 0.000 0.247 74 G HA3 -0.180 3.910 3.960 0.216 0.000 0.247 74 G C -0.791 174.145 174.900 0.060 0.000 1.328 74 G CA -0.855 44.320 45.100 0.124 0.000 0.884 74 G HN 0.812 nan 8.290 nan 0.000 0.531 75 R N -0.663 119.855 120.500 0.031 0.000 2.707 75 R HA 0.501 4.970 4.340 0.216 0.000 0.270 75 R C 0.422 176.706 176.300 -0.027 0.000 1.083 75 R CA -0.380 55.721 56.100 0.002 0.000 1.182 75 R CB 0.014 30.314 30.300 -0.001 0.000 1.084 75 R HN 0.485 nan 8.270 nan 0.000 0.528 76 I N 3.833 124.373 120.570 -0.051 0.000 2.353 76 I HA 0.217 4.516 4.170 0.216 0.000 0.293 76 I C -1.567 174.509 176.117 -0.068 0.000 0.992 76 I CA -1.894 59.352 61.300 -0.089 0.000 1.268 76 I CB 1.397 39.328 38.000 -0.116 0.000 1.387 76 I HN 0.660 nan 8.210 nan 0.000 0.478 77 P HA 0.151 nan 4.420 nan 0.000 0.195 77 P C -0.444 176.825 177.300 -0.051 0.000 1.086 77 P CA 0.516 63.584 63.100 -0.053 0.000 0.798 77 P CB 0.250 31.921 31.700 -0.048 0.000 0.679 78 K N 0.000 120.368 120.400 -0.053 0.000 0.000 78 K HA 0.000 4.449 4.320 0.216 0.000 0.000 78 K CA 0.000 56.260 56.287 -0.045 0.000 0.000 78 K CB 0.000 32.478 32.500 -0.036 0.000 0.000 78 K HN 0.000 nan 8.250 nan 0.000 0.000