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 1idb_1_B DATA FIRST_RESID 1 DATA SEQUENCE PQFSLWKRPV VTAYIEGQPV EVLLDTGADD SIVAGIELGN NYSPKIVGGI DATA SEQUENCE GGFINTKEYK NVEIEVLNKK VRATIMTGDT PINIFGRNIL TALGMSLNL 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 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.274 177.300 -0.043 0.000 1.155 1 P CA 0.000 63.067 63.100 -0.056 0.000 0.800 1 P CB 0.000 31.688 31.700 -0.019 0.000 0.726 2 Q N 1.165 120.854 119.800 -0.185 0.000 2.372 2 Q HA 0.712 5.052 4.340 0.000 0.000 0.273 2 Q C -1.707 174.119 176.000 -0.290 0.000 1.078 2 Q CA -0.608 55.138 55.803 -0.094 0.000 0.806 2 Q CB 1.711 30.428 28.738 -0.035 0.000 1.332 2 Q HN 0.367 nan 8.270 nan 0.000 0.435 3 F N 1.776 121.744 119.950 0.030 0.000 2.445 3 F HA 0.305 4.832 4.527 0.000 0.000 0.348 3 F C 0.506 176.333 175.800 0.046 0.000 1.125 3 F CA -0.542 57.480 58.000 0.036 0.000 0.983 3 F CB 1.969 40.988 39.000 0.032 0.000 1.198 3 F HN 0.500 nan 8.300 nan 0.000 0.436 4 S N 3.508 119.307 115.700 0.165 0.000 2.614 4 S HA 0.421 4.891 4.470 0.000 0.000 0.265 4 S C 0.238 174.961 174.600 0.204 0.000 1.303 4 S CA -0.577 57.717 58.200 0.157 0.000 1.000 4 S CB 0.844 64.118 63.200 0.123 0.000 0.935 4 S HN 0.691 nan 8.310 nan 0.000 0.551 5 L N 1.695 123.031 121.223 0.189 0.000 2.791 5 L HA 0.247 4.587 4.340 0.000 0.000 0.239 5 L C 1.451 178.426 176.870 0.174 0.000 1.203 5 L CA -0.317 54.619 54.840 0.161 0.000 1.002 5 L CB -0.220 41.905 42.059 0.110 0.000 1.295 5 L HN 0.845 nan 8.230 nan 0.000 0.504 6 W N 1.852 123.175 121.300 0.038 0.000 2.388 6 W HA -0.065 4.595 4.660 0.000 0.000 0.294 6 W C 0.361 176.894 176.519 0.024 0.000 1.212 6 W CA 0.852 58.212 57.345 0.025 0.000 1.271 6 W CB 0.465 29.937 29.460 0.019 0.000 1.126 6 W HN 0.063 nan 8.180 nan 0.000 0.535 7 K N 0.346 120.755 120.400 0.016 0.000 2.350 7 K HA 0.371 4.691 4.320 0.000 0.000 0.241 7 K C -0.304 176.291 176.600 -0.009 0.000 0.994 7 K CA -0.966 55.277 56.287 -0.074 0.000 0.839 7 K CB 1.720 34.221 32.500 0.002 0.000 1.244 7 K HN -0.280 nan 8.250 nan 0.000 0.443 8 R N 1.935 122.410 120.500 -0.042 0.000 2.522 8 R HA 0.050 4.390 4.340 0.000 0.000 0.284 8 R C -2.051 174.248 176.300 -0.002 0.000 1.032 8 R CA -1.240 54.838 56.100 -0.036 0.000 1.049 8 R CB -0.270 29.994 30.300 -0.060 0.000 0.956 8 R HN 0.300 nan 8.270 nan 0.000 0.422 9 P HA 0.067 nan 4.420 nan 0.000 0.252 9 P C -0.747 176.449 177.300 -0.173 0.000 1.727 9 P CA 0.045 63.094 63.100 -0.085 0.000 1.134 9 P CB 0.369 31.894 31.700 -0.291 0.000 1.876 10 V N 4.189 124.068 119.914 -0.059 0.000 2.483 10 V HA 0.459 4.579 4.120 0.000 0.000 0.295 10 V C 0.753 176.825 176.094 -0.036 0.000 1.035 10 V CA -0.604 61.641 62.300 -0.091 0.000 0.896 10 V CB 2.054 33.836 31.823 -0.068 0.000 0.986 10 V HN 0.350 nan 8.190 nan 0.000 0.447 11 V N 1.788 121.640 119.914 -0.102 0.000 3.158 11 V HA 0.742 4.862 4.120 0.000 0.000 0.311 11 V C -0.260 175.749 176.094 -0.142 0.000 1.181 11 V CA -0.707 61.561 62.300 -0.054 0.000 1.054 11 V CB 2.184 34.014 31.823 0.011 0.000 1.085 11 V HN 0.682 nan 8.190 nan 0.000 0.446 12 T N 1.899 116.383 114.554 -0.117 0.000 2.767 12 T HA 0.812 5.162 4.350 0.000 0.000 0.288 12 T C -0.029 174.526 174.700 -0.242 0.000 0.963 12 T CA 0.313 62.280 62.100 -0.222 0.000 1.019 12 T CB 1.018 69.751 68.868 -0.224 0.000 0.923 12 T HN 1.355 nan 8.240 nan 0.000 0.468 13 A N 3.012 125.629 122.820 -0.338 0.000 2.384 13 A HA 0.807 5.127 4.320 0.000 0.000 0.312 13 A C -1.641 175.727 177.584 -0.359 0.000 1.113 13 A CA -0.812 51.114 52.037 -0.186 0.000 0.779 13 A CB 1.009 19.932 19.000 -0.130 0.000 1.307 13 A HN 0.805 nan 8.150 nan 0.000 0.436 14 Y N 0.649 120.983 120.300 0.057 0.000 2.328 14 Y HA 0.536 5.086 4.550 0.000 0.000 0.333 14 Y C -0.189 175.749 175.900 0.064 0.000 0.958 14 Y CA -0.300 57.826 58.100 0.043 0.000 1.167 14 Y CB 1.417 39.896 38.460 0.032 0.000 1.151 14 Y HN 0.425 nan 8.280 nan 0.000 0.470 15 I N 4.099 124.760 120.570 0.151 0.000 2.330 15 I HA 0.227 4.397 4.170 0.000 0.000 0.289 15 I C -0.262 175.897 176.117 0.070 0.000 1.001 15 I CA -0.675 60.690 61.300 0.109 0.000 1.193 15 I CB 1.185 39.234 38.000 0.082 0.000 1.345 15 I HN 0.607 nan 8.210 nan 0.000 0.461 16 E N 5.019 125.255 120.200 0.059 0.000 2.269 16 E HA -0.262 4.088 4.350 0.000 0.000 0.223 16 E C 1.141 177.777 176.600 0.059 0.000 1.244 16 E CA 0.982 57.404 56.400 0.036 0.000 0.713 16 E CB -1.316 28.382 29.700 -0.004 0.000 1.178 16 E HN 1.206 nan 8.360 nan 0.000 0.370 17 G N -0.099 108.763 108.800 0.105 0.000 2.189 17 G HA2 -0.380 3.580 3.960 0.000 0.000 0.267 17 G HA3 -0.380 3.580 3.960 0.000 0.000 0.267 17 G C 0.167 175.188 174.900 0.201 0.000 0.975 17 G CA 1.036 46.213 45.100 0.129 0.000 0.644 17 G HN 0.439 nan 8.290 nan 0.000 0.537 18 Q N 0.958 120.848 119.800 0.150 0.000 2.290 18 Q HA 0.566 4.906 4.340 0.000 0.000 0.259 18 Q C -2.731 173.281 176.000 0.020 0.000 0.941 18 Q CA -2.296 53.566 55.803 0.098 0.000 0.912 18 Q CB 2.204 30.960 28.738 0.032 0.000 1.244 18 Q HN 0.225 nan 8.270 nan 0.000 0.441 19 P HA 0.112 nan 4.420 nan 0.000 0.280 19 P C -0.933 176.223 177.300 -0.239 0.000 1.244 19 P CA -0.350 62.529 63.100 -0.368 0.000 0.784 19 P CB 1.030 32.493 31.700 -0.396 0.000 0.913 20 V N -0.418 119.327 119.914 -0.282 0.000 2.888 20 V HA 0.498 4.618 4.120 0.000 0.000 0.309 20 V C -0.464 175.479 176.094 -0.252 0.000 1.114 20 V CA -0.969 61.208 62.300 -0.206 0.000 0.940 20 V CB 2.432 34.166 31.823 -0.149 0.000 1.021 20 V HN 0.316 nan 8.190 nan 0.000 0.426 21 E N 2.108 122.186 120.200 -0.203 0.000 2.200 21 E HA 0.592 4.942 4.350 0.000 0.000 0.283 21 E C -0.638 175.817 176.600 -0.242 0.000 1.015 21 E CA -0.330 55.946 56.400 -0.206 0.000 0.819 21 E CB 2.101 31.716 29.700 -0.141 0.000 1.081 21 E HN 0.950 nan 8.360 nan 0.000 0.397 22 V N 0.992 120.712 119.914 -0.324 0.000 2.823 22 V HA 0.498 4.618 4.120 0.000 0.000 0.312 22 V C -0.744 175.163 176.094 -0.311 0.000 1.072 22 V CA -1.253 60.804 62.300 -0.404 0.000 0.937 22 V CB 1.712 33.004 31.823 -0.886 0.000 1.013 22 V HN 0.460 nan 8.190 nan 0.000 0.430 23 L N 4.407 125.493 121.223 -0.229 0.000 2.276 23 L HA 0.550 4.890 4.340 0.000 0.000 0.286 23 L C -0.319 176.463 176.870 -0.146 0.000 1.061 23 L CA -0.146 54.595 54.840 -0.164 0.000 0.807 23 L CB 0.703 42.698 42.059 -0.106 0.000 1.177 23 L HN 0.717 nan 8.230 nan 0.000 0.429 24 L N 5.191 126.307 121.223 -0.177 0.000 2.325 24 L HA 0.325 4.665 4.340 0.000 0.000 0.284 24 L C -0.380 176.437 176.870 -0.088 0.000 1.089 24 L CA -0.083 54.675 54.840 -0.138 0.000 0.836 24 L CB 0.347 42.237 42.059 -0.283 0.000 1.184 24 L HN 0.576 nan 8.230 nan 0.000 0.444 25 D N 2.067 122.453 120.400 -0.024 0.000 2.454 25 D HA 0.088 4.728 4.640 0.000 0.000 0.247 25 D C 1.173 177.469 176.300 -0.007 0.000 1.129 25 D CA -0.367 53.621 54.000 -0.019 0.000 0.877 25 D CB 1.582 42.378 40.800 -0.007 0.000 1.082 25 D HN 0.589 nan 8.370 nan 0.000 0.537 26 T N -0.147 114.399 114.554 -0.013 0.000 3.155 26 T HA 0.027 4.377 4.350 0.000 0.000 0.264 26 T C 1.494 176.193 174.700 -0.002 0.000 1.160 26 T CA 0.734 62.831 62.100 -0.005 0.000 1.075 26 T CB 0.109 68.975 68.868 -0.003 0.000 0.921 26 T HN 0.298 nan 8.240 nan 0.000 0.533 27 G N 0.244 109.041 108.800 -0.005 0.000 3.020 27 G HA2 0.539 4.499 3.960 0.000 0.000 0.217 27 G HA3 0.539 4.499 3.960 0.000 0.000 0.217 27 G C 0.450 175.348 174.900 -0.003 0.000 1.144 27 G CA 0.034 45.130 45.100 -0.006 0.000 0.760 27 G HN 0.781 nan 8.290 nan 0.000 0.548 28 A N 0.623 123.443 122.820 0.002 0.000 2.274 28 A HA 0.529 4.849 4.320 0.000 0.000 0.309 28 A C 0.686 178.276 177.584 0.010 0.000 1.226 28 A CA -0.442 51.600 52.037 0.008 0.000 0.853 28 A CB 0.789 19.799 19.000 0.016 0.000 1.146 28 A HN 0.047 nan 8.150 nan 0.000 0.518 29 D N 1.035 121.441 120.400 0.010 0.000 2.117 29 D HA -0.047 4.593 4.640 0.000 0.000 0.198 29 D C 0.141 176.444 176.300 0.004 0.000 0.982 29 D CA 1.503 55.508 54.000 0.008 0.000 0.828 29 D CB 0.307 41.114 40.800 0.012 0.000 0.967 29 D HN 0.653 nan 8.370 nan 0.000 0.464 30 D N -0.733 119.673 120.400 0.010 0.000 2.689 30 D HA 0.386 5.026 4.640 0.000 0.000 0.255 30 D C -0.535 175.775 176.300 0.018 0.000 1.113 30 D CA -0.476 53.528 54.000 0.006 0.000 1.115 30 D CB 1.584 42.391 40.800 0.012 0.000 1.334 30 D HN -0.253 nan 8.370 nan 0.000 0.621 31 S N -0.005 115.705 115.700 0.017 0.000 2.513 31 S HA 0.684 5.154 4.470 0.000 0.000 0.299 31 S C -0.430 174.218 174.600 0.079 0.000 1.087 31 S CA -0.713 57.520 58.200 0.054 0.000 1.012 31 S CB 1.554 64.742 63.200 -0.020 0.000 1.044 31 S HN 0.423 nan 8.310 nan 0.000 0.485 32 I N 2.969 123.605 120.570 0.110 0.000 2.610 32 I HA 0.605 4.775 4.170 0.000 0.000 0.289 32 I C -1.395 174.773 176.117 0.086 0.000 1.163 32 I CA -0.862 60.491 61.300 0.087 0.000 1.044 32 I CB 1.299 39.333 38.000 0.057 0.000 1.251 32 I HN 0.552 nan 8.210 nan 0.000 0.424 33 V N 4.338 124.299 119.914 0.078 0.000 2.715 33 V HA 1.009 5.129 4.120 0.000 0.000 0.310 33 V C -0.163 175.940 176.094 0.016 0.000 1.054 33 V CA -0.175 62.152 62.300 0.046 0.000 0.928 33 V CB 1.320 33.179 31.823 0.060 0.000 1.007 33 V HN 0.862 nan 8.190 nan 0.000 0.437 34 A N 2.558 125.375 122.820 -0.006 0.000 2.313 34 A HA 0.880 5.200 4.320 0.000 0.000 0.323 34 A C 1.137 178.707 177.584 -0.023 0.000 1.133 34 A CA -0.251 51.778 52.037 -0.013 0.000 0.847 34 A CB 0.917 19.907 19.000 -0.017 0.000 1.308 34 A HN 2.775 nan 8.150 nan 0.000 0.475 35 G N -1.050 107.736 108.800 -0.023 0.000 2.155 35 G HA2 -0.170 3.790 3.960 0.000 0.000 0.257 35 G HA3 -0.170 3.790 3.960 0.000 0.000 0.257 35 G C 0.016 174.898 174.900 -0.031 0.000 0.983 35 G CA 0.982 46.066 45.100 -0.026 0.000 0.676 35 G HN 1.931 nan 8.290 nan 0.000 0.528 36 I N -3.920 116.628 120.570 -0.037 0.000 2.689 36 I HA 0.859 5.029 4.170 0.000 0.000 0.299 36 I C -0.474 175.604 176.117 -0.065 0.000 1.059 36 I CA -1.588 59.682 61.300 -0.050 0.000 1.055 36 I CB 2.178 40.144 38.000 -0.058 0.000 1.243 36 I HN -0.118 nan 8.210 nan 0.000 0.425 37 E N 4.889 125.050 120.200 -0.065 0.000 2.133 37 E HA 0.427 4.777 4.350 0.000 0.000 0.274 37 E C -0.449 176.079 176.600 -0.121 0.000 0.930 37 E CA -0.294 56.069 56.400 -0.063 0.000 0.770 37 E CB 1.823 31.511 29.700 -0.021 0.000 1.104 37 E HN 0.851 nan 8.360 nan 0.000 0.403 38 L N 2.694 123.784 121.223 -0.222 0.000 2.766 38 L HA 0.342 4.682 4.340 0.000 0.000 0.242 38 L C 1.002 177.813 176.870 -0.097 0.000 1.136 38 L CA 0.293 54.897 54.840 -0.393 0.000 0.933 38 L CB 0.356 41.750 42.059 -1.108 0.000 1.241 38 L HN 0.747 nan 8.230 nan 0.000 0.522 39 G N 1.543 110.412 108.800 0.114 0.000 2.483 39 G HA2 -0.255 3.705 3.960 0.000 0.000 0.521 39 G HA3 -0.255 3.705 3.960 0.000 0.000 0.521 39 G C 0.115 175.291 174.900 0.461 0.000 1.278 39 G CA -0.019 45.229 45.100 0.247 0.000 0.965 39 G HN 0.208 nan 8.290 nan 0.000 0.504 40 N N 0.168 119.070 118.700 0.338 0.000 2.353 40 N HA -0.033 4.707 4.740 0.000 0.000 0.185 40 N C 0.551 176.110 175.510 0.082 0.000 1.098 40 N CA 0.830 54.065 53.050 0.310 0.000 0.872 40 N CB 0.075 38.651 38.487 0.147 0.000 0.970 40 N HN 0.712 nan 8.380 nan 0.000 0.467 41 N N 0.345 119.133 118.700 0.148 0.000 2.918 41 N HA 0.041 4.781 4.740 0.000 0.000 0.247 41 N C -1.226 174.219 175.510 -0.109 0.000 1.117 41 N CA -0.456 52.567 53.050 -0.044 0.000 1.005 41 N CB 0.036 38.534 38.487 0.018 0.000 1.297 41 N HN 0.217 nan 8.380 nan 0.000 0.513 42 Y N -0.824 119.311 120.300 -0.276 0.000 2.638 42 Y HA 0.643 5.193 4.550 -0.000 0.000 0.339 42 Y C -0.983 174.758 175.900 -0.266 0.000 1.084 42 Y CA -1.258 56.547 58.100 -0.491 0.000 1.068 42 Y CB 0.701 38.595 38.460 -0.942 0.000 1.294 42 Y HN -0.039 nan 8.280 nan 0.000 0.480 43 S N 1.485 117.171 115.700 -0.024 0.000 2.503 43 S HA 0.601 5.071 4.470 0.000 0.000 0.301 43 S C -3.090 171.578 174.600 0.114 0.000 1.087 43 S CA -1.571 56.624 58.200 -0.007 0.000 1.042 43 S CB 1.590 64.771 63.200 -0.032 0.000 1.043 43 S HN 0.439 nan 8.310 nan 0.000 0.489 44 P HA 0.545 nan 4.420 nan 0.000 0.276 44 P C -0.701 176.624 177.300 0.043 0.000 1.230 44 P CA -0.393 62.769 63.100 0.103 0.000 0.776 44 P CB 0.504 32.262 31.700 0.096 0.000 0.888 45 K N 2.165 122.584 120.400 0.032 0.000 2.469 45 K HA 0.721 5.041 4.320 0.000 0.000 0.268 45 K C -1.028 175.589 176.600 0.029 0.000 1.027 45 K CA -0.702 55.599 56.287 0.023 0.000 0.893 45 K CB 1.450 33.965 32.500 0.025 0.000 1.460 45 K HN 0.224 nan 8.250 nan 0.000 0.449 46 I N 0.271 120.862 120.570 0.035 0.000 2.689 46 I HA 0.548 4.718 4.170 0.000 0.000 0.299 46 I C -1.428 174.756 176.117 0.111 0.000 1.059 46 I CA -0.810 60.529 61.300 0.066 0.000 1.055 46 I CB 2.162 40.178 38.000 0.027 0.000 1.243 46 I HN 0.276 nan 8.210 nan 0.000 0.425 47 V N 5.506 125.517 119.914 0.161 0.000 2.709 47 V HA 0.946 5.066 4.120 0.000 0.000 0.308 47 V C -0.402 175.825 176.094 0.222 0.000 1.062 47 V CA -0.064 62.335 62.300 0.165 0.000 0.901 47 V CB 1.670 33.543 31.823 0.084 0.000 1.003 47 V HN 0.783 nan 8.190 nan 0.000 0.425 48 G N 3.002 111.917 108.800 0.191 0.000 2.473 48 G HA2 0.866 4.826 3.960 0.000 0.000 0.321 48 G HA3 0.866 4.826 3.960 0.000 0.000 0.321 48 G C -0.231 174.543 174.900 -0.209 0.000 1.200 48 G CA -0.142 44.852 45.100 -0.176 0.000 0.963 48 G HN 1.485 nan 8.290 nan 0.000 0.483 49 G N -0.811 107.781 108.800 -0.347 0.000 2.772 49 G HA2 0.433 4.393 3.960 0.000 0.000 0.284 49 G HA3 0.433 4.393 3.960 0.000 0.000 0.284 49 G C -0.948 173.810 174.900 -0.237 0.000 1.217 49 G CA -0.790 44.185 45.100 -0.209 0.000 0.831 49 G HN 0.561 nan 8.290 nan 0.000 0.523 50 I N 1.900 122.379 120.570 -0.152 0.000 2.618 50 I HA 0.326 4.496 4.170 0.000 0.000 0.284 50 I C 1.645 177.678 176.117 -0.141 0.000 1.146 50 I CA 2.058 63.282 61.300 -0.126 0.000 1.425 50 I CB 0.268 38.219 38.000 -0.082 0.000 1.383 50 I HN 1.452 nan 8.210 nan 0.000 0.562 51 G N 4.251 112.970 108.800 -0.135 0.000 2.179 51 G HA2 -0.067 3.893 3.960 0.000 0.000 0.260 51 G HA3 -0.067 3.893 3.960 0.000 0.000 0.260 51 G C 0.558 175.365 174.900 -0.155 0.000 0.977 51 G CA 0.272 45.303 45.100 -0.115 0.000 0.641 51 G HN 1.555 nan 8.290 nan 0.000 0.533 52 G N -1.797 106.813 108.800 -0.317 0.000 2.331 52 G HA2 0.455 4.415 3.960 0.000 0.000 0.479 52 G HA3 0.455 4.415 3.960 0.000 0.000 0.479 52 G C -0.588 173.903 174.900 -0.680 0.000 1.262 52 G CA -0.208 44.657 45.100 -0.393 0.000 1.029 52 G HN 1.126 nan 8.290 nan 0.000 0.487 53 F N 0.166 120.114 119.950 -0.003 0.000 2.575 53 F HA 0.850 5.377 4.527 -0.000 0.000 0.330 53 F C 0.869 176.667 175.800 -0.003 0.000 1.056 53 F CA -0.715 57.284 58.000 -0.002 0.000 0.964 53 F CB 1.964 40.963 39.000 -0.001 0.000 1.258 53 F HN 0.668 nan 8.300 nan 0.000 0.484 54 I N -1.155 119.522 120.570 0.178 0.000 2.828 54 I HA 0.604 4.774 4.170 0.000 0.000 0.302 54 I C -1.258 174.913 176.117 0.091 0.000 1.101 54 I CA -0.998 60.362 61.300 0.100 0.000 1.031 54 I CB 2.138 40.167 38.000 0.048 0.000 1.231 54 I HN 0.441 nan 8.210 nan 0.000 0.427 55 N N 2.127 120.860 118.700 0.056 0.000 2.520 55 N HA 0.505 5.245 4.740 0.000 0.000 0.273 55 N C -0.620 174.902 175.510 0.020 0.000 1.155 55 N CA 0.099 53.170 53.050 0.035 0.000 0.967 55 N CB 1.120 39.618 38.487 0.018 0.000 1.092 55 N HN 0.848 nan 8.380 nan 0.000 0.457 56 T N -1.516 113.046 114.554 0.014 0.000 2.901 56 T HA 0.513 4.863 4.350 0.000 0.000 0.293 56 T C -0.793 173.884 174.700 -0.039 0.000 1.084 56 T CA -1.108 60.993 62.100 0.001 0.000 1.008 56 T CB 1.582 70.467 68.868 0.028 0.000 1.170 56 T HN 0.196 nan 8.240 nan 0.000 0.509 57 K N 0.998 121.350 120.400 -0.080 0.000 2.307 57 K HA 0.423 4.743 4.320 0.000 0.000 0.263 57 K C -0.574 175.960 176.600 -0.109 0.000 0.973 57 K CA -0.619 55.538 56.287 -0.217 0.000 0.846 57 K CB 2.067 34.207 32.500 -0.601 0.000 1.100 57 K HN 0.667 nan 8.250 nan 0.000 0.438 58 E N 3.156 123.294 120.200 -0.103 0.000 2.174 58 E HA 0.186 4.537 4.350 0.000 0.000 0.282 58 E C -1.309 175.206 176.600 -0.143 0.000 0.992 58 E CA -0.556 55.825 56.400 -0.031 0.000 0.803 58 E CB 0.685 30.387 29.700 0.002 0.000 1.090 58 E HN 0.405 nan 8.360 nan 0.000 0.396 59 Y N 2.651 122.994 120.300 0.072 0.000 2.409 59 Y HA 0.353 4.904 4.550 0.000 0.000 0.343 59 Y C -0.068 175.854 175.900 0.036 0.000 0.973 59 Y CA -0.909 57.233 58.100 0.071 0.000 1.064 59 Y CB 1.839 40.336 38.460 0.063 0.000 1.207 59 Y HN 0.358 nan 8.280 nan 0.000 0.452 60 K N 2.162 122.672 120.400 0.183 0.000 2.123 60 K HA 0.351 4.671 4.320 0.000 0.000 0.248 60 K C -0.289 176.363 176.600 0.087 0.000 0.969 60 K CA -0.736 55.611 56.287 0.100 0.000 0.882 60 K CB 0.679 33.214 32.500 0.059 0.000 1.080 60 K HN 0.681 nan 8.250 nan 0.000 0.441 61 N N -0.372 118.357 118.700 0.048 0.000 2.714 61 N HA -0.178 4.562 4.740 0.000 0.000 0.252 61 N C -0.871 174.660 175.510 0.036 0.000 1.014 61 N CA 0.419 53.489 53.050 0.033 0.000 0.735 61 N CB -1.684 36.820 38.487 0.028 0.000 0.924 61 N HN 0.125 nan 8.380 nan 0.000 0.540 62 V N 0.342 120.275 119.914 0.032 0.000 2.614 62 V HA 0.059 4.179 4.120 0.000 0.000 0.291 62 V C 1.102 177.202 176.094 0.009 0.000 1.049 62 V CA -0.318 61.994 62.300 0.019 0.000 1.038 62 V CB 1.633 33.461 31.823 0.008 0.000 0.980 62 V HN 0.257 nan 8.190 nan 0.000 0.481 63 E N 4.500 124.710 120.200 0.016 0.000 2.180 63 E HA 0.406 4.756 4.350 0.000 0.000 0.283 63 E C -1.109 175.519 176.600 0.046 0.000 1.061 63 E CA -0.329 56.086 56.400 0.024 0.000 0.861 63 E CB 0.597 30.312 29.700 0.025 0.000 1.056 63 E HN 0.573 nan 8.360 nan 0.000 0.407 64 I N 4.060 124.660 120.570 0.050 0.000 2.465 64 I HA 0.240 4.410 4.170 0.000 0.000 0.291 64 I C -0.740 175.452 176.117 0.125 0.000 1.014 64 I CA -0.711 60.650 61.300 0.102 0.000 1.093 64 I CB 2.064 40.101 38.000 0.061 0.000 1.267 64 I HN 0.460 nan 8.210 nan 0.000 0.431 65 E N 5.230 125.546 120.200 0.193 0.000 2.165 65 E HA 0.682 5.032 4.350 0.000 0.000 0.266 65 E C -1.410 175.355 176.600 0.275 0.000 0.889 65 E CA -0.385 56.129 56.400 0.191 0.000 0.756 65 E CB 2.022 31.805 29.700 0.138 0.000 1.131 65 E HN 0.312 nan 8.360 nan 0.000 0.411 66 V N 2.015 122.061 119.914 0.220 0.000 3.012 66 V HA 0.316 4.436 4.120 0.000 0.000 0.307 66 V C 0.266 176.462 176.094 0.170 0.000 1.166 66 V CA -1.298 61.133 62.300 0.217 0.000 0.974 66 V CB 1.605 33.593 31.823 0.277 0.000 1.040 66 V HN 0.770 nan 8.190 nan 0.000 0.428 67 L N 1.425 122.743 121.223 0.158 0.000 3.781 67 L HA -0.256 4.084 4.340 0.000 0.000 0.426 67 L C 0.941 177.880 176.870 0.115 0.000 1.197 67 L CA 1.139 56.066 54.840 0.146 0.000 0.907 67 L CB -1.567 40.591 42.059 0.165 0.000 1.812 67 L HN 1.227 nan 8.230 nan 0.000 0.956 68 N N -0.347 118.418 118.700 0.109 0.000 2.754 68 N HA -0.193 4.547 4.740 0.000 0.000 0.248 68 N C -0.271 175.280 175.510 0.068 0.000 1.093 68 N CA 1.625 54.721 53.050 0.078 0.000 0.699 68 N CB -0.053 38.469 38.487 0.059 0.000 1.016 68 N HN 0.599 nan 8.380 nan 0.000 0.552 69 K N 0.224 120.673 120.400 0.081 0.000 2.477 69 K HA 0.413 4.734 4.320 0.000 0.000 0.255 69 K C -0.905 175.736 176.600 0.068 0.000 0.952 69 K CA -0.878 55.449 56.287 0.067 0.000 0.826 69 K CB 2.054 34.595 32.500 0.069 0.000 1.331 69 K HN 0.056 nan 8.250 nan 0.000 0.437 70 K N 2.258 122.686 120.400 0.047 0.000 2.502 70 K HA 0.387 4.707 4.320 0.000 0.000 0.254 70 K C -0.992 175.624 176.600 0.027 0.000 0.947 70 K CA -0.588 55.723 56.287 0.040 0.000 0.834 70 K CB 1.409 33.925 32.500 0.027 0.000 1.112 70 K HN 0.510 nan 8.250 nan 0.000 0.427 71 V N 0.350 120.277 119.914 0.022 0.000 3.141 71 V HA 0.703 4.823 4.120 0.000 0.000 0.312 71 V C -1.100 174.991 176.094 -0.006 0.000 1.157 71 V CA -1.161 61.140 62.300 0.001 0.000 1.041 71 V CB 2.068 33.880 31.823 -0.018 0.000 1.071 71 V HN 0.712 nan 8.190 nan 0.000 0.441 72 R N 0.834 121.325 120.500 -0.014 0.000 2.599 72 R HA 0.908 5.248 4.340 0.000 0.000 0.295 72 R C -0.645 175.636 176.300 -0.031 0.000 0.963 72 R CA -0.131 55.961 56.100 -0.014 0.000 0.883 72 R CB 1.935 32.234 30.300 -0.001 0.000 1.171 72 R HN 1.330 nan 8.270 nan 0.000 0.450 73 A N 1.204 124.000 122.820 -0.040 0.000 2.564 73 A HA 0.514 4.834 4.320 0.000 0.000 0.291 73 A C -0.974 176.590 177.584 -0.034 0.000 1.102 73 A CA -0.687 51.317 52.037 -0.055 0.000 0.660 73 A CB 1.652 20.583 19.000 -0.116 0.000 1.283 73 A HN 0.486 nan 8.150 nan 0.000 0.430 74 T N 0.986 115.524 114.554 -0.026 0.000 2.832 74 T HA 0.559 4.909 4.350 0.000 0.000 0.296 74 T C -0.246 174.456 174.700 0.002 0.000 0.968 74 T CA 0.601 62.709 62.100 0.012 0.000 1.107 74 T CB -0.050 68.830 68.868 0.021 0.000 0.916 74 T HN 0.409 nan 8.240 nan 0.000 0.517 75 I N 2.671 123.279 120.570 0.064 0.000 2.608 75 I HA 0.433 4.603 4.170 0.000 0.000 0.295 75 I C -0.263 175.953 176.117 0.164 0.000 1.049 75 I CA -0.790 60.552 61.300 0.071 0.000 1.063 75 I CB 2.076 40.102 38.000 0.044 0.000 1.248 75 I HN 0.433 nan 8.210 nan 0.000 0.424 76 M N 4.141 123.819 119.600 0.130 0.000 2.472 76 M HA 0.451 4.931 4.480 0.000 0.000 0.331 76 M C -0.393 175.990 176.300 0.139 0.000 1.170 76 M CA -0.610 54.778 55.300 0.147 0.000 1.009 76 M CB 2.083 34.733 32.600 0.083 0.000 1.672 76 M HN 0.583 nan 8.290 nan 0.000 0.453 77 T N -0.519 114.128 114.554 0.156 0.000 2.888 77 T HA 0.950 5.300 4.350 0.000 0.000 0.284 77 T C -0.169 174.557 174.700 0.043 0.000 1.017 77 T CA -0.711 61.443 62.100 0.091 0.000 1.022 77 T CB 1.945 70.866 68.868 0.090 0.000 1.013 77 T HN 0.957 nan 8.240 nan 0.000 0.465 78 G N 0.643 109.456 108.800 0.021 0.000 2.328 78 G HA2 0.373 4.333 3.960 0.000 0.000 0.295 78 G HA3 0.373 4.333 3.960 0.000 0.000 0.295 78 G C -1.743 173.159 174.900 0.003 0.000 1.413 78 G CA -0.858 44.247 45.100 0.009 0.000 0.817 78 G HN 0.737 nan 8.290 nan 0.000 0.546 79 D N 0.721 121.121 120.400 0.001 0.000 2.498 79 D HA 0.406 5.046 4.640 0.000 0.000 0.229 79 D C 0.288 176.585 176.300 -0.005 0.000 1.188 79 D CA 0.304 54.302 54.000 -0.004 0.000 1.028 79 D CB 0.225 41.022 40.800 -0.004 0.000 1.087 79 D HN 0.438 nan 8.370 nan 0.000 0.510 80 T N 2.586 117.135 114.554 -0.007 0.000 2.823 80 T HA 0.453 4.803 4.350 0.000 0.000 0.279 80 T C -1.569 173.119 174.700 -0.020 0.000 0.998 80 T CA -1.891 60.202 62.100 -0.011 0.000 0.994 80 T CB 1.585 70.451 68.868 -0.004 0.000 0.960 80 T HN 0.038 nan 8.240 nan 0.000 0.448 81 P HA 0.210 nan 4.420 nan 0.000 0.217 81 P C -0.039 177.240 177.300 -0.036 0.000 1.150 81 P CA 0.933 64.015 63.100 -0.030 0.000 0.832 81 P CB 0.172 31.852 31.700 -0.033 0.000 0.787 82 I N -1.544 119.002 120.570 -0.039 0.000 2.828 82 I HA 0.209 4.379 4.170 0.000 0.000 0.302 82 I C -0.309 175.780 176.117 -0.046 0.000 1.101 82 I CA -1.153 60.118 61.300 -0.050 0.000 1.031 82 I CB 2.307 40.275 38.000 -0.055 0.000 1.231 82 I HN -0.305 nan 8.210 nan 0.000 0.427 83 N N 4.333 122.994 118.700 -0.065 0.000 2.472 83 N HA 0.525 5.265 4.740 0.000 0.000 0.277 83 N C -1.123 174.353 175.510 -0.056 0.000 1.081 83 N CA -0.335 52.682 53.050 -0.054 0.000 0.973 83 N CB 1.257 39.691 38.487 -0.088 0.000 1.105 83 N HN 0.341 nan 8.380 nan 0.000 0.470 84 I N 2.254 122.834 120.570 0.017 0.000 2.404 84 I HA 0.308 4.478 4.170 0.000 0.000 0.293 84 I C -0.851 175.404 176.117 0.230 0.000 0.992 84 I CA -0.636 60.697 61.300 0.055 0.000 1.149 84 I CB 1.003 39.030 38.000 0.045 0.000 1.315 84 I HN 0.336 nan 8.210 nan 0.000 0.446 85 F N 4.439 124.360 119.950 -0.048 0.000 2.332 85 F HA 0.509 5.036 4.527 -0.000 0.000 0.368 85 F C 0.841 176.616 175.800 -0.042 0.000 1.110 85 F CA -1.134 56.841 58.000 -0.042 0.000 1.087 85 F CB 1.085 40.054 39.000 -0.051 0.000 1.235 85 F HN 0.436 nan 8.300 nan 0.000 0.470 86 G N 3.311 112.174 108.800 0.105 0.000 2.510 86 G HA2 0.234 4.194 3.960 0.000 0.000 0.280 86 G HA3 0.234 4.194 3.960 0.000 0.000 0.280 86 G C 0.908 175.813 174.900 0.008 0.000 1.386 86 G CA -0.658 44.467 45.100 0.041 0.000 1.047 86 G HN 0.597 nan 8.290 nan 0.000 0.527 87 R N -0.359 120.141 120.500 0.000 0.000 2.328 87 R HA -0.092 4.248 4.340 0.000 0.000 0.207 87 R C 2.121 178.408 176.300 -0.022 0.000 1.056 87 R CA 1.247 57.343 56.100 -0.007 0.000 1.016 87 R CB -0.310 29.989 30.300 -0.002 0.000 0.872 87 R HN 0.763 nan 8.270 nan 0.000 0.471 88 N N 0.688 119.365 118.700 -0.038 0.000 2.142 88 N HA -0.135 4.605 4.740 0.000 0.000 0.186 88 N C 1.610 177.068 175.510 -0.087 0.000 1.023 88 N CA 1.057 54.074 53.050 -0.055 0.000 0.852 88 N CB -0.125 38.329 38.487 -0.054 0.000 0.998 88 N HN 0.159 nan 8.380 nan 0.000 0.424 89 I N 0.267 120.753 120.570 -0.140 0.000 2.480 89 I HA -0.076 4.094 4.170 0.000 0.000 0.251 89 I C 1.945 178.015 176.117 -0.079 0.000 1.124 89 I CA 0.431 61.619 61.300 -0.187 0.000 1.444 89 I CB -0.168 37.561 38.000 -0.452 0.000 1.098 89 I HN 0.165 nan 8.210 nan 0.000 0.428 90 L N 0.256 121.459 121.223 -0.033 0.000 2.079 90 L HA -0.191 4.149 4.340 0.000 0.000 0.210 90 L C 2.533 179.404 176.870 0.002 0.000 1.081 90 L CA 1.502 56.345 54.840 0.005 0.000 0.752 90 L CB -1.297 40.770 42.059 0.013 0.000 0.896 90 L HN 0.239 nan 8.230 nan 0.000 0.433 91 T N -0.047 114.502 114.554 -0.009 0.000 2.867 91 T HA -0.061 4.289 4.350 0.000 0.000 0.268 91 T C 2.039 176.735 174.700 -0.006 0.000 1.057 91 T CA 1.146 63.243 62.100 -0.004 0.000 1.136 91 T CB -0.170 68.693 68.868 -0.007 0.000 0.874 91 T HN 0.437 nan 8.240 nan 0.000 0.466 92 A N 1.082 123.891 122.820 -0.019 0.000 2.014 92 A HA 0.171 4.491 4.320 0.000 0.000 0.218 92 A C 2.161 179.745 177.584 -0.000 0.000 1.163 92 A CA 0.809 52.836 52.037 -0.016 0.000 0.652 92 A CB -0.612 18.367 19.000 -0.035 0.000 0.808 92 A HN 0.484 nan 8.150 nan 0.000 0.449 93 L N -1.638 119.590 121.223 0.009 0.000 2.341 93 L HA 0.176 4.516 4.340 0.000 0.000 0.214 93 L C 1.621 178.513 176.870 0.037 0.000 1.115 93 L CA 0.663 55.523 54.840 0.032 0.000 0.820 93 L CB -0.240 41.852 42.059 0.055 0.000 0.944 93 L HN 0.560 nan 8.230 nan 0.000 0.452 94 G N 0.188 109.006 108.800 0.029 0.000 2.140 94 G HA2 -0.229 3.732 3.960 0.000 0.000 0.211 94 G HA3 -0.229 3.732 3.960 0.000 0.000 0.211 94 G C 0.111 175.035 174.900 0.042 0.000 1.013 94 G CA -0.338 44.781 45.100 0.032 0.000 0.705 94 G HN 0.125 nan 8.290 nan 0.000 0.508 95 M N 1.123 120.748 119.600 0.042 0.000 2.274 95 M HA 0.540 5.020 4.480 0.000 0.000 0.344 95 M C 0.722 177.046 176.300 0.040 0.000 1.161 95 M CA -0.016 55.314 55.300 0.051 0.000 1.126 95 M CB 1.564 34.191 32.600 0.045 0.000 1.522 95 M HN 0.560 nan 8.290 nan 0.000 0.461 96 S N 2.345 118.073 115.700 0.047 0.000 2.599 96 S HA 0.691 5.161 4.470 0.000 0.000 0.287 96 S C -0.879 173.748 174.600 0.046 0.000 1.105 96 S CA -1.103 57.120 58.200 0.039 0.000 0.899 96 S CB 1.769 64.990 63.200 0.035 0.000 1.100 96 S HN 0.733 nan 8.310 nan 0.000 0.482 97 L N 2.289 123.534 121.223 0.036 0.000 2.264 97 L HA 0.503 4.843 4.340 0.000 0.000 0.289 97 L C -0.612 176.280 176.870 0.037 0.000 1.044 97 L CA -0.370 54.492 54.840 0.038 0.000 0.807 97 L CB 0.657 42.733 42.059 0.027 0.000 1.192 97 L HN 0.776 nan 8.230 nan 0.000 0.425 98 N N 4.189 122.914 118.700 0.043 0.000 2.292 98 N HA 0.554 5.294 4.740 0.000 0.000 0.303 98 N C -1.304 174.227 175.510 0.036 0.000 1.140 98 N CA -0.715 52.357 53.050 0.037 0.000 0.788 98 N CB 3.116 41.626 38.487 0.039 0.000 1.361 98 N HN 0.234 nan 8.380 nan 0.000 0.489 99 L N 0.000 121.240 121.223 0.029 0.000 2.949 99 L HA 0.000 4.340 4.340 0.000 0.000 0.249 99 L CA 0.000 54.856 54.840 0.026 0.000 0.813 99 L CB 0.000 42.073 42.059 0.023 0.000 0.961 99 L HN 0.000 nan 8.230 nan 0.000 0.502