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 1hsi_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 0.000 177.372 177.300 0.120 0.000 1.155 1 P CA 0.000 63.207 63.100 0.178 0.000 0.800 1 P CB 0.000 31.881 31.700 0.302 0.000 0.726 2 Q N 0.930 120.798 119.800 0.114 0.000 2.365 2 Q HA 0.739 5.078 4.340 -0.002 0.000 0.269 2 Q C -1.255 174.884 176.000 0.231 0.000 1.061 2 Q CA -0.888 54.879 55.803 -0.060 0.000 0.816 2 Q CB 1.968 30.663 28.738 -0.071 0.000 1.325 2 Q HN 0.196 nan 8.270 nan 0.000 0.446 3 F N 0.983 120.945 119.950 0.020 0.000 2.404 3 F HA 0.406 4.932 4.527 -0.001 0.000 0.354 3 F C 0.643 176.446 175.800 0.005 0.000 1.122 3 F CA -1.564 56.451 58.000 0.025 0.000 1.080 3 F CB 1.154 40.165 39.000 0.020 0.000 1.131 3 F HN 0.681 nan 8.300 nan 0.000 0.471 4 S N 2.789 118.605 115.700 0.194 0.000 2.608 4 S HA 0.457 4.926 4.470 -0.002 0.000 0.261 4 S C 0.270 174.868 174.600 -0.003 0.000 1.314 4 S CA -0.663 57.565 58.200 0.046 0.000 0.992 4 S CB 0.854 64.135 63.200 0.135 0.000 0.935 4 S HN 0.648 nan 8.310 nan 0.000 0.564 5 L N 0.194 121.277 121.223 -0.233 0.000 3.017 5 L HA 0.304 4.643 4.340 -0.002 0.000 0.255 5 L C 0.707 177.481 176.870 -0.160 0.000 1.247 5 L CA -0.269 54.477 54.840 -0.157 0.000 1.038 5 L CB -0.437 41.521 42.059 -0.168 0.000 1.380 5 L HN 0.795 nan 8.230 nan 0.000 0.548 6 W N 0.915 122.235 121.300 0.034 0.000 2.358 6 W HA -0.115 4.545 4.660 -0.000 0.000 0.303 6 W C 1.271 177.799 176.519 0.016 0.000 1.208 6 W CA 0.328 57.686 57.345 0.021 0.000 1.274 6 W CB 0.056 29.527 29.460 0.019 0.000 1.138 6 W HN -0.027 nan 8.180 nan 0.000 0.515 7 K N 0.353 120.889 120.400 0.227 0.000 2.139 7 K HA 0.249 4.568 4.320 -0.002 0.000 0.243 7 K C 0.178 176.821 176.600 0.071 0.000 0.983 7 K CA -0.737 55.624 56.287 0.125 0.000 0.890 7 K CB 0.612 33.170 32.500 0.097 0.000 1.090 7 K HN -0.275 nan 8.250 nan 0.000 0.445 8 R N 2.390 122.916 120.500 0.044 0.000 2.537 8 R HA 0.016 4.355 4.340 -0.002 0.000 0.281 8 R C -2.056 174.256 176.300 0.020 0.000 0.988 8 R CA -0.924 55.190 56.100 0.024 0.000 1.077 8 R CB -0.472 29.833 30.300 0.008 0.000 0.932 8 R HN 0.438 nan 8.270 nan 0.000 0.409 9 P HA 0.087 nan 4.420 nan 0.000 0.252 9 P C -0.585 176.707 177.300 -0.013 0.000 1.727 9 P CA -0.018 63.101 63.100 0.033 0.000 1.134 9 P CB 0.388 32.150 31.700 0.103 0.000 1.876 10 V N 4.694 124.578 119.914 -0.050 0.000 2.398 10 V HA 0.407 4.526 4.120 -0.002 0.000 0.286 10 V C 0.667 176.688 176.094 -0.123 0.000 1.026 10 V CA -0.659 61.589 62.300 -0.086 0.000 0.868 10 V CB 2.003 33.781 31.823 -0.075 0.000 0.982 10 V HN 0.390 nan 8.190 nan 0.000 0.443 11 V N 1.601 121.420 119.914 -0.157 0.000 3.040 11 V HA 0.729 4.849 4.120 -0.002 0.000 0.312 11 V C -0.085 175.885 176.094 -0.207 0.000 1.115 11 V CA -0.772 61.426 62.300 -0.169 0.000 0.998 11 V CB 2.093 33.821 31.823 -0.159 0.000 1.042 11 V HN 0.787 nan 8.190 nan 0.000 0.433 12 T N 1.858 116.297 114.554 -0.192 0.000 2.727 12 T HA 0.729 5.078 4.350 -0.002 0.000 0.295 12 T C 0.247 174.739 174.700 -0.346 0.000 0.915 12 T CA 0.336 62.265 62.100 -0.284 0.000 1.066 12 T CB 0.550 69.258 68.868 -0.266 0.000 0.891 12 T HN 1.479 nan 8.240 nan 0.000 0.516 13 A N 3.201 125.782 122.820 -0.399 0.000 2.269 13 A HA 0.712 5.031 4.320 -0.002 0.000 0.319 13 A C -1.008 176.241 177.584 -0.560 0.000 1.110 13 A CA -0.886 50.977 52.037 -0.290 0.000 0.847 13 A CB 0.512 19.415 19.000 -0.161 0.000 1.161 13 A HN 0.810 nan 8.150 nan 0.000 0.497 14 Y N 0.341 120.681 120.300 0.068 0.000 2.328 14 Y HA 0.498 5.047 4.550 -0.002 0.000 0.333 14 Y C -0.072 175.876 175.900 0.079 0.000 0.958 14 Y CA -0.305 57.826 58.100 0.052 0.000 1.167 14 Y CB 1.439 39.920 38.460 0.035 0.000 1.151 14 Y HN 0.399 nan 8.280 nan 0.000 0.470 15 I N 4.244 124.893 120.570 0.132 0.000 2.354 15 I HA 0.195 4.364 4.170 -0.002 0.000 0.286 15 I C -0.211 175.955 176.117 0.082 0.000 1.007 15 I CA -0.668 60.699 61.300 0.111 0.000 1.167 15 I CB 1.270 39.322 38.000 0.088 0.000 1.320 15 I HN 0.662 nan 8.210 nan 0.000 0.458 16 E N 5.013 125.257 120.200 0.073 0.000 2.294 16 E HA -0.289 4.060 4.350 -0.002 0.000 0.228 16 E C 1.131 177.773 176.600 0.069 0.000 1.253 16 E CA 1.007 57.437 56.400 0.051 0.000 0.716 16 E CB -1.347 28.360 29.700 0.012 0.000 1.184 16 E HN 1.212 nan 8.360 nan 0.000 0.374 17 G N -0.023 108.853 108.800 0.126 0.000 2.253 17 G HA2 -0.399 3.560 3.960 -0.002 0.000 0.251 17 G HA3 -0.399 3.560 3.960 -0.002 0.000 0.251 17 G C 0.207 175.249 174.900 0.236 0.000 0.998 17 G CA 0.539 45.724 45.100 0.143 0.000 0.621 17 G HN 0.423 nan 8.290 nan 0.000 0.524 18 Q N 1.759 121.658 119.800 0.166 0.000 2.295 18 Q HA 0.485 4.824 4.340 -0.002 0.000 0.259 18 Q C -2.468 173.570 176.000 0.064 0.000 0.976 18 Q CA -1.912 53.961 55.803 0.117 0.000 0.923 18 Q CB 1.293 30.055 28.738 0.042 0.000 1.185 18 Q HN 0.262 nan 8.270 nan 0.000 0.410 19 P HA 0.086 nan 4.420 nan 0.000 0.281 19 P C -1.205 175.969 177.300 -0.210 0.000 1.252 19 P CA -0.232 62.690 63.100 -0.295 0.000 0.778 19 P CB 1.075 32.666 31.700 -0.182 0.000 0.895 20 V N -0.019 119.732 119.914 -0.272 0.000 3.007 20 V HA 0.582 4.701 4.120 -0.002 0.000 0.311 20 V C -0.474 175.467 176.094 -0.255 0.000 1.120 20 V CA -1.347 60.832 62.300 -0.202 0.000 0.980 20 V CB 2.162 33.896 31.823 -0.149 0.000 1.033 20 V HN 0.249 nan 8.190 nan 0.000 0.429 21 E N 1.526 121.604 120.200 -0.203 0.000 2.259 21 E HA 0.592 4.941 4.350 -0.002 0.000 0.281 21 E C -0.353 176.096 176.600 -0.252 0.000 1.037 21 E CA -0.162 56.111 56.400 -0.212 0.000 0.854 21 E CB 1.531 31.144 29.700 -0.145 0.000 1.051 21 E HN 1.041 nan 8.360 nan 0.000 0.409 22 V N 1.800 121.512 119.914 -0.337 0.000 2.914 22 V HA 0.560 4.679 4.120 -0.002 0.000 0.314 22 V C -0.939 174.997 176.094 -0.263 0.000 1.084 22 V CA -1.319 60.742 62.300 -0.397 0.000 0.963 22 V CB 1.610 32.906 31.823 -0.877 0.000 1.025 22 V HN 0.536 nan 8.190 nan 0.000 0.432 23 L N 3.947 125.071 121.223 -0.166 0.000 2.260 23 L HA 0.533 4.872 4.340 -0.002 0.000 0.289 23 L C -0.269 176.596 176.870 -0.009 0.000 1.057 23 L CA -0.157 54.642 54.840 -0.069 0.000 0.811 23 L CB 0.622 42.661 42.059 -0.033 0.000 1.184 23 L HN 0.705 nan 8.230 nan 0.000 0.429 24 L N 5.218 126.460 121.223 0.032 0.000 2.515 24 L HA 0.209 4.548 4.340 -0.002 0.000 0.281 24 L C -0.253 176.672 176.870 0.091 0.000 1.131 24 L CA 0.104 55.013 54.840 0.114 0.000 0.905 24 L CB -0.152 42.003 42.059 0.160 0.000 1.246 24 L HN 0.611 nan 8.230 nan 0.000 0.463 25 D N 1.919 122.377 120.400 0.096 0.000 2.458 25 D HA 0.073 4.712 4.640 -0.002 0.000 0.258 25 D C 1.360 177.694 176.300 0.056 0.000 1.134 25 D CA -0.374 53.664 54.000 0.064 0.000 0.915 25 D CB 1.183 42.018 40.800 0.058 0.000 1.028 25 D HN 0.561 nan 8.370 nan 0.000 0.508 26 T N -0.459 114.119 114.554 0.041 0.000 2.977 26 T HA -0.059 4.290 4.350 -0.002 0.000 0.271 26 T C 1.803 176.514 174.700 0.018 0.000 1.105 26 T CA 0.904 63.019 62.100 0.025 0.000 1.116 26 T CB -0.092 68.782 68.868 0.010 0.000 0.878 26 T HN 0.276 nan 8.240 nan 0.000 0.509 27 G N 0.687 109.498 108.800 0.019 0.000 2.744 27 G HA2 0.443 4.402 3.960 -0.002 0.000 0.211 27 G HA3 0.443 4.402 3.960 -0.002 0.000 0.211 27 G C 0.465 175.377 174.900 0.020 0.000 1.143 27 G CA 0.122 45.230 45.100 0.015 0.000 0.788 27 G HN 0.875 nan 8.290 nan 0.000 0.534 28 A N 0.130 122.967 122.820 0.029 0.000 2.304 28 A HA 0.567 4.886 4.320 -0.002 0.000 0.323 28 A C 0.605 178.205 177.584 0.028 0.000 1.195 28 A CA -0.500 51.556 52.037 0.032 0.000 0.826 28 A CB 1.108 20.136 19.000 0.046 0.000 1.184 28 A HN 0.014 nan 8.150 nan 0.000 0.496 29 D N 0.827 121.240 120.400 0.023 0.000 2.084 29 D HA -0.046 4.593 4.640 -0.002 0.000 0.196 29 D C 0.050 176.359 176.300 0.016 0.000 0.985 29 D CA 1.558 55.568 54.000 0.016 0.000 0.826 29 D CB 0.190 40.998 40.800 0.014 0.000 0.978 29 D HN 0.622 nan 8.370 nan 0.000 0.456 30 D N -0.645 119.769 120.400 0.023 0.000 2.569 30 D HA 0.442 5.082 4.640 -0.002 0.000 0.266 30 D C -0.428 175.896 176.300 0.040 0.000 1.164 30 D CA -0.403 53.610 54.000 0.022 0.000 1.071 30 D CB 1.443 42.257 40.800 0.023 0.000 1.183 30 D HN -0.212 nan 8.370 nan 0.000 0.613 31 S N -0.157 115.569 115.700 0.043 0.000 2.536 31 S HA 0.704 5.173 4.470 -0.002 0.000 0.287 31 S C -0.497 174.164 174.600 0.103 0.000 1.101 31 S CA -0.725 57.531 58.200 0.093 0.000 0.950 31 S CB 1.618 64.853 63.200 0.059 0.000 1.056 31 S HN 0.442 nan 8.310 nan 0.000 0.481 32 I N 2.667 123.315 120.570 0.131 0.000 2.610 32 I HA 0.669 4.838 4.170 -0.002 0.000 0.289 32 I C -1.506 174.671 176.117 0.101 0.000 1.163 32 I CA -0.822 60.539 61.300 0.101 0.000 1.044 32 I CB 1.382 39.422 38.000 0.067 0.000 1.251 32 I HN 0.582 nan 8.210 nan 0.000 0.424 33 V N 4.082 124.051 119.914 0.092 0.000 2.823 33 V HA 1.003 5.122 4.120 -0.002 0.000 0.312 33 V C -0.114 176.000 176.094 0.033 0.000 1.072 33 V CA -0.275 62.058 62.300 0.056 0.000 0.937 33 V CB 1.250 33.114 31.823 0.067 0.000 1.013 33 V HN 0.888 nan 8.190 nan 0.000 0.430 34 A N 2.302 125.127 122.820 0.010 0.000 2.281 34 A HA 0.872 5.191 4.320 -0.002 0.000 0.329 34 A C 1.271 178.850 177.584 -0.007 0.000 1.122 34 A CA -0.052 51.987 52.037 0.003 0.000 0.850 34 A CB 0.755 19.754 19.000 -0.002 0.000 1.207 34 A HN 2.788 nan 8.150 nan 0.000 0.495 35 G N -0.873 107.922 108.800 -0.009 0.000 2.212 35 G HA2 -0.180 3.779 3.960 -0.002 0.000 0.266 35 G HA3 -0.180 3.779 3.960 -0.002 0.000 0.266 35 G C 0.123 175.012 174.900 -0.019 0.000 0.978 35 G CA 0.453 45.544 45.100 -0.014 0.000 0.632 35 G HN 0.650 nan 8.290 nan 0.000 0.537 36 I N 0.864 121.422 120.570 -0.021 0.000 2.428 36 I HA 0.436 4.605 4.170 -0.002 0.000 0.296 36 I C -0.010 176.074 176.117 -0.054 0.000 0.985 36 I CA -0.718 60.561 61.300 -0.036 0.000 1.260 36 I CB 1.544 39.523 38.000 -0.035 0.000 1.389 36 I HN -0.023 nan 8.210 nan 0.000 0.484 37 E N 6.324 126.483 120.200 -0.069 0.000 2.183 37 E HA 0.290 4.639 4.350 -0.002 0.000 0.250 37 E C 0.324 176.836 176.600 -0.148 0.000 0.901 37 E CA -0.219 56.133 56.400 -0.080 0.000 0.741 37 E CB 1.522 31.199 29.700 -0.038 0.000 1.182 37 E HN 0.532 nan 8.360 nan 0.000 0.425 38 L N 1.340 122.378 121.223 -0.309 0.000 2.554 38 L HA 0.252 4.591 4.340 -0.002 0.000 0.225 38 L C 1.026 177.649 176.870 -0.412 0.000 1.104 38 L CA 0.423 54.952 54.840 -0.519 0.000 0.866 38 L CB 0.338 41.771 42.059 -1.043 0.000 1.047 38 L HN 0.647 nan 8.230 nan 0.000 0.468 39 G N 0.017 108.724 108.800 -0.155 0.000 2.331 39 G HA2 -0.210 3.749 3.960 -0.002 0.000 0.479 39 G HA3 -0.210 3.749 3.960 -0.002 0.000 0.479 39 G C -0.506 174.667 174.900 0.454 0.000 1.262 39 G CA -0.305 44.861 45.100 0.110 0.000 1.029 39 G HN 0.019 nan 8.290 nan 0.000 0.487 40 N N -0.072 118.857 118.700 0.381 0.000 2.184 40 N HA 0.126 4.865 4.740 -0.002 0.000 0.206 40 N C 0.452 176.054 175.510 0.154 0.000 1.151 40 N CA 0.136 53.404 53.050 0.363 0.000 0.878 40 N CB 0.439 39.023 38.487 0.162 0.000 1.014 40 N HN 0.480 nan 8.380 nan 0.000 0.512 41 N N 1.080 119.934 118.700 0.256 0.000 2.719 41 N HA 0.067 4.806 4.740 -0.002 0.000 0.243 41 N C -1.424 174.201 175.510 0.192 0.000 1.104 41 N CA -0.200 52.923 53.050 0.122 0.000 0.981 41 N CB 0.155 38.715 38.487 0.121 0.000 1.290 41 N HN 0.133 nan 8.380 nan 0.000 0.513 42 Y N -0.383 119.858 120.300 -0.097 0.000 2.625 42 Y HA 0.535 5.083 4.550 -0.002 0.000 0.338 42 Y C -1.110 174.657 175.900 -0.221 0.000 1.123 42 Y CA -1.363 56.517 58.100 -0.367 0.000 1.046 42 Y CB 0.564 38.498 38.460 -0.876 0.000 1.299 42 Y HN 0.099 nan 8.280 nan 0.000 0.464 43 S N 1.293 117.005 115.700 0.020 0.000 2.503 43 S HA 0.690 5.159 4.470 -0.002 0.000 0.301 43 S C -3.098 171.564 174.600 0.104 0.000 1.087 43 S CA -1.768 56.444 58.200 0.021 0.000 1.042 43 S CB 1.849 65.032 63.200 -0.029 0.000 1.043 43 S HN 0.624 nan 8.310 nan 0.000 0.489 44 P HA 0.329 nan 4.420 nan 0.000 0.271 44 P C -0.946 176.362 177.300 0.012 0.000 1.220 44 P CA -0.278 62.870 63.100 0.082 0.000 0.768 44 P CB 0.539 32.287 31.700 0.081 0.000 0.848 45 K N 2.343 122.739 120.400 -0.007 0.000 2.444 45 K HA 0.697 5.016 4.320 -0.002 0.000 0.252 45 K C -0.476 176.113 176.600 -0.018 0.000 0.993 45 K CA -1.102 55.175 56.287 -0.017 0.000 0.847 45 K CB 2.263 34.754 32.500 -0.015 0.000 1.340 45 K HN 0.507 nan 8.250 nan 0.000 0.446 46 I N -0.398 120.156 120.570 -0.026 0.000 2.499 46 I HA 0.471 4.640 4.170 -0.002 0.000 0.288 46 I C -1.584 174.551 176.117 0.030 0.000 1.048 46 I CA -0.796 60.497 61.300 -0.012 0.000 1.062 46 I CB 1.829 39.777 38.000 -0.086 0.000 1.238 46 I HN 0.308 nan 8.210 nan 0.000 0.426 47 V N 6.266 126.229 119.914 0.082 0.000 2.555 47 V HA 0.786 4.905 4.120 -0.002 0.000 0.302 47 V C 0.494 176.684 176.094 0.160 0.000 1.038 47 V CA -0.141 62.218 62.300 0.097 0.000 0.887 47 V CB 1.760 33.621 31.823 0.063 0.000 0.991 47 V HN 0.956 nan 8.190 nan 0.000 0.434 48 G N 4.510 113.408 108.800 0.163 0.000 2.351 48 G HA2 0.544 4.503 3.960 -0.002 0.000 0.287 48 G HA3 0.544 4.503 3.960 -0.002 0.000 0.287 48 G C 0.153 175.084 174.900 0.051 0.000 1.159 48 G CA 0.272 45.457 45.100 0.142 0.000 0.929 48 G HN 1.218 nan 8.290 nan 0.000 0.435 49 G N 1.265 110.073 108.800 0.015 0.000 2.461 49 G HA2 0.466 4.425 3.960 -0.002 0.000 0.329 49 G HA3 0.466 4.425 3.960 -0.002 0.000 0.329 49 G C 0.308 175.181 174.900 -0.045 0.000 1.170 49 G CA -1.078 44.017 45.100 -0.008 0.000 0.935 49 G HN 0.955 nan 8.290 nan 0.000 0.492 50 I N 0.717 121.268 120.570 -0.033 0.000 2.907 50 I HA 0.270 4.439 4.170 -0.002 0.000 0.285 50 I C 1.198 177.279 176.117 -0.059 0.000 1.189 50 I CA 1.639 62.913 61.300 -0.043 0.000 1.376 50 I CB -0.347 37.638 38.000 -0.026 0.000 1.420 50 I HN 1.067 nan 8.210 nan 0.000 0.544 51 G N 3.579 112.326 108.800 -0.088 0.000 2.144 51 G HA2 0.028 3.987 3.960 -0.002 0.000 0.218 51 G HA3 0.028 3.987 3.960 -0.002 0.000 0.218 51 G C 0.327 175.137 174.900 -0.149 0.000 0.988 51 G CA -0.273 44.767 45.100 -0.101 0.000 0.659 51 G HN 1.837 nan 8.290 nan 0.000 0.522 52 G N -1.585 107.083 108.800 -0.221 0.000 2.333 52 G HA2 0.512 4.472 3.960 -0.002 0.000 0.330 52 G HA3 0.512 4.472 3.960 -0.002 0.000 0.330 52 G C -0.397 174.324 174.900 -0.300 0.000 1.465 52 G CA -0.293 44.586 45.100 -0.369 0.000 0.996 52 G HN 1.017 nan 8.290 nan 0.000 0.655 53 F N 0.159 120.110 119.950 0.002 0.000 2.444 53 F HA 0.638 5.164 4.527 -0.002 0.000 0.331 53 F C 1.424 177.226 175.800 0.002 0.000 1.167 53 F CA -0.337 57.664 58.000 0.002 0.000 1.262 53 F CB 0.538 39.539 39.000 0.002 0.000 1.196 53 F HN 0.529 nan 8.300 nan 0.000 0.583 54 I N -0.521 120.169 120.570 0.200 0.000 2.689 54 I HA 0.499 4.669 4.170 -0.002 0.000 0.299 54 I C -0.663 175.512 176.117 0.098 0.000 1.059 54 I CA -1.161 60.211 61.300 0.121 0.000 1.055 54 I CB 1.821 39.862 38.000 0.068 0.000 1.243 54 I HN 0.367 nan 8.210 nan 0.000 0.425 55 N N 2.906 121.644 118.700 0.063 0.000 2.499 55 N HA 0.452 5.191 4.740 -0.002 0.000 0.281 55 N C -0.699 174.816 175.510 0.009 0.000 1.098 55 N CA 0.138 53.205 53.050 0.028 0.000 0.979 55 N CB 1.471 39.971 38.487 0.021 0.000 1.121 55 N HN 0.916 nan 8.380 nan 0.000 0.466 56 T N -0.723 113.826 114.554 -0.009 0.000 2.887 56 T HA 0.584 4.933 4.350 -0.002 0.000 0.292 56 T C -0.544 174.102 174.700 -0.090 0.000 1.087 56 T CA -0.929 61.151 62.100 -0.033 0.000 1.009 56 T CB 1.733 70.595 68.868 -0.010 0.000 1.203 56 T HN 0.263 nan 8.240 nan 0.000 0.518 57 K N 0.697 120.995 120.400 -0.170 0.000 2.292 57 K HA 0.465 4.784 4.320 -0.002 0.000 0.257 57 K C -0.726 175.668 176.600 -0.343 0.000 0.940 57 K CA -0.656 55.402 56.287 -0.382 0.000 0.811 57 K CB 2.119 34.105 32.500 -0.857 0.000 1.120 57 K HN 0.644 nan 8.250 nan 0.000 0.428 58 E N 3.231 123.243 120.200 -0.313 0.000 2.133 58 E HA 0.211 4.560 4.350 -0.002 0.000 0.274 58 E C -1.333 175.062 176.600 -0.341 0.000 0.930 58 E CA -0.644 55.631 56.400 -0.208 0.000 0.770 58 E CB 0.763 30.416 29.700 -0.078 0.000 1.104 58 E HN 0.413 nan 8.360 nan 0.000 0.403 59 Y N 2.831 123.165 120.300 0.056 0.000 2.377 59 Y HA 0.336 4.885 4.550 -0.001 0.000 0.339 59 Y C 0.309 176.231 175.900 0.037 0.000 1.011 59 Y CA -0.953 57.186 58.100 0.065 0.000 1.093 59 Y CB 1.279 39.771 38.460 0.054 0.000 1.201 59 Y HN 0.220 nan 8.280 nan 0.000 0.455 60 K N 0.970 121.469 120.400 0.164 0.000 2.166 60 K HA 0.306 4.626 4.320 -0.002 0.000 0.245 60 K C -0.074 176.581 176.600 0.091 0.000 0.967 60 K CA -1.104 55.239 56.287 0.094 0.000 0.863 60 K CB 1.266 33.800 32.500 0.056 0.000 1.107 60 K HN 0.752 nan 8.250 nan 0.000 0.436 61 N N -0.861 117.872 118.700 0.054 0.000 2.741 61 N HA -0.191 4.548 4.740 -0.002 0.000 0.250 61 N C -0.481 175.053 175.510 0.040 0.000 1.115 61 N CA 0.803 53.877 53.050 0.040 0.000 0.724 61 N CB -0.921 37.590 38.487 0.040 0.000 1.090 61 N HN 0.481 nan 8.380 nan 0.000 0.558 62 V N -1.167 118.773 119.914 0.043 0.000 2.583 62 V HA 0.330 4.449 4.120 -0.002 0.000 0.287 62 V C 0.684 176.791 176.094 0.021 0.000 1.051 62 V CA -0.624 61.695 62.300 0.032 0.000 1.010 62 V CB 1.788 33.631 31.823 0.034 0.000 0.988 62 V HN 0.263 nan 8.190 nan 0.000 0.478 63 E N 5.315 125.531 120.200 0.026 0.000 2.166 63 E HA 0.295 4.645 4.350 -0.002 0.000 0.279 63 E C -0.721 175.913 176.600 0.056 0.000 1.095 63 E CA -0.566 55.854 56.400 0.034 0.000 0.888 63 E CB 0.600 30.321 29.700 0.035 0.000 1.041 63 E HN 0.741 nan 8.360 nan 0.000 0.414 64 I N 3.898 124.499 120.570 0.052 0.000 2.392 64 I HA 0.281 4.450 4.170 -0.002 0.000 0.295 64 I C 0.181 176.372 176.117 0.125 0.000 0.985 64 I CA -0.407 60.950 61.300 0.095 0.000 1.221 64 I CB 1.510 39.520 38.000 0.018 0.000 1.366 64 I HN 0.614 nan 8.210 nan 0.000 0.467 65 E N 5.471 125.791 120.200 0.201 0.000 2.267 65 E HA 0.468 4.817 4.350 -0.002 0.000 0.248 65 E C -1.631 175.134 176.600 0.276 0.000 0.899 65 E CA -0.341 56.189 56.400 0.216 0.000 0.764 65 E CB 2.120 31.959 29.700 0.232 0.000 1.227 65 E HN 0.327 nan 8.360 nan 0.000 0.421 66 V N 4.542 124.586 119.914 0.217 0.000 2.588 66 V HA 0.291 4.410 4.120 -0.002 0.000 0.304 66 V C 0.739 176.930 176.094 0.161 0.000 1.042 66 V CA -0.864 61.560 62.300 0.206 0.000 0.877 66 V CB 1.624 33.600 31.823 0.254 0.000 0.996 66 V HN 0.794 nan 8.190 nan 0.000 0.425 67 L N 4.285 125.588 121.223 0.134 0.000 3.833 67 L HA -0.301 4.038 4.340 -0.002 0.000 0.447 67 L C 0.971 177.903 176.870 0.103 0.000 1.213 67 L CA 1.047 55.950 54.840 0.104 0.000 0.801 67 L CB -1.693 40.432 42.059 0.110 0.000 1.676 67 L HN 1.090 nan 8.230 nan 0.000 0.883 68 N N -2.507 116.252 118.700 0.099 0.000 2.878 68 N HA -0.182 4.557 4.740 -0.002 0.000 0.247 68 N C 0.205 175.755 175.510 0.066 0.000 1.021 68 N CA 0.917 54.008 53.050 0.067 0.000 0.873 68 N CB -0.237 38.282 38.487 0.053 0.000 1.128 68 N HN 0.326 nan 8.380 nan 0.000 0.571 69 K N 1.837 122.288 120.400 0.085 0.000 2.394 69 K HA 0.313 4.632 4.320 -0.002 0.000 0.260 69 K C -0.830 175.816 176.600 0.076 0.000 0.967 69 K CA -0.285 56.046 56.287 0.073 0.000 0.855 69 K CB 1.383 33.932 32.500 0.082 0.000 1.101 69 K HN 0.069 nan 8.250 nan 0.000 0.433 70 K N 3.465 123.899 120.400 0.056 0.000 2.213 70 K HA 0.372 4.691 4.320 -0.002 0.000 0.270 70 K C -0.348 176.274 176.600 0.036 0.000 1.002 70 K CA -0.616 55.703 56.287 0.052 0.000 0.868 70 K CB 0.948 33.471 32.500 0.039 0.000 1.093 70 K HN 0.399 nan 8.250 nan 0.000 0.454 71 V N 0.538 120.470 119.914 0.031 0.000 3.167 71 V HA 0.679 4.798 4.120 -0.002 0.000 0.310 71 V C -1.103 174.994 176.094 0.004 0.000 1.207 71 V CA -1.245 61.062 62.300 0.011 0.000 1.059 71 V CB 1.929 33.750 31.823 -0.004 0.000 1.079 71 V HN 0.729 nan 8.190 nan 0.000 0.446 72 R N 0.604 121.101 120.500 -0.005 0.000 2.670 72 R HA 0.930 5.269 4.340 -0.002 0.000 0.289 72 R C -0.628 175.658 176.300 -0.023 0.000 0.965 72 R CA -0.219 55.877 56.100 -0.006 0.000 0.899 72 R CB 2.037 32.340 30.300 0.005 0.000 1.173 72 R HN 1.339 nan 8.270 nan 0.000 0.456 73 A N 1.046 123.850 122.820 -0.027 0.000 2.586 73 A HA 0.543 4.862 4.320 -0.002 0.000 0.290 73 A C -0.924 176.648 177.584 -0.020 0.000 1.086 73 A CA -0.612 51.397 52.037 -0.046 0.000 0.665 73 A CB 1.919 20.852 19.000 -0.112 0.000 1.279 73 A HN 0.482 nan 8.150 nan 0.000 0.423 74 T N 1.301 115.843 114.554 -0.020 0.000 2.909 74 T HA 0.635 4.984 4.350 -0.002 0.000 0.289 74 T C -0.511 174.192 174.700 0.004 0.000 1.005 74 T CA 0.111 62.218 62.100 0.012 0.000 1.084 74 T CB 0.384 69.257 68.868 0.008 0.000 0.975 74 T HN 0.464 nan 8.240 nan 0.000 0.509 75 I N 2.581 123.185 120.570 0.058 0.000 2.743 75 I HA 0.312 4.481 4.170 -0.002 0.000 0.292 75 I C -0.984 175.211 176.117 0.130 0.000 1.343 75 I CA -0.555 60.792 61.300 0.078 0.000 1.038 75 I CB 2.252 40.304 38.000 0.085 0.000 1.311 75 I HN 0.633 nan 8.210 nan 0.000 0.426 76 M N 4.615 124.277 119.600 0.104 0.000 2.578 76 M HA 0.543 5.022 4.480 -0.002 0.000 0.321 76 M C -0.156 176.211 176.300 0.111 0.000 1.182 76 M CA -0.649 54.706 55.300 0.091 0.000 0.965 76 M CB 2.400 35.024 32.600 0.041 0.000 1.694 76 M HN 0.632 nan 8.290 nan 0.000 0.461 77 T N -1.052 113.564 114.554 0.104 0.000 2.907 77 T HA 0.969 5.318 4.350 -0.002 0.000 0.292 77 T C -0.310 174.408 174.700 0.030 0.000 1.043 77 T CA -0.724 61.422 62.100 0.077 0.000 1.003 77 T CB 2.189 71.116 68.868 0.098 0.000 1.084 77 T HN 1.009 nan 8.240 nan 0.000 0.483 78 G N 0.247 109.060 108.800 0.022 0.000 2.322 78 G HA2 0.395 4.355 3.960 -0.002 0.000 0.295 78 G HA3 0.395 4.355 3.960 -0.002 0.000 0.295 78 G C -2.021 172.886 174.900 0.013 0.000 1.369 78 G CA -0.868 44.238 45.100 0.011 0.000 0.821 78 G HN 0.683 nan 8.290 nan 0.000 0.536 79 D N 1.231 121.638 120.400 0.012 0.000 2.453 79 D HA 0.411 5.050 4.640 -0.002 0.000 0.223 79 D C -0.174 176.133 176.300 0.012 0.000 1.183 79 D CA 0.637 54.643 54.000 0.010 0.000 0.933 79 D CB 1.293 42.098 40.800 0.009 0.000 1.038 79 D HN 0.356 nan 8.370 nan 0.000 0.513 80 T N 1.700 116.261 114.554 0.011 0.000 2.823 80 T HA 0.353 4.702 4.350 -0.002 0.000 0.279 80 T C -1.465 173.236 174.700 0.002 0.000 0.998 80 T CA -1.935 60.171 62.100 0.010 0.000 0.994 80 T CB 1.791 70.670 68.868 0.017 0.000 0.960 80 T HN 0.081 nan 8.240 nan 0.000 0.448 81 P HA 0.172 nan 4.420 nan 0.000 0.229 81 P C -0.215 177.078 177.300 -0.011 0.000 1.160 81 P CA 0.477 63.573 63.100 -0.006 0.000 0.777 81 P CB -0.027 31.669 31.700 -0.006 0.000 0.814 82 I N -0.908 119.657 120.570 -0.009 0.000 2.619 82 I HA 0.318 4.487 4.170 -0.002 0.000 0.292 82 I C -0.417 175.691 176.117 -0.014 0.000 1.100 82 I CA -1.142 60.148 61.300 -0.016 0.000 1.043 82 I CB 1.438 39.431 38.000 -0.012 0.000 1.239 82 I HN -0.350 nan 8.210 nan 0.000 0.420 83 N N 5.618 124.297 118.700 -0.036 0.000 2.406 83 N HA 0.468 5.207 4.740 -0.002 0.000 0.251 83 N C -0.799 174.690 175.510 -0.036 0.000 1.069 83 N CA -0.098 52.929 53.050 -0.037 0.000 0.947 83 N CB 1.040 39.472 38.487 -0.092 0.000 1.111 83 N HN 0.498 nan 8.380 nan 0.000 0.497 84 I N 2.290 122.884 120.570 0.040 0.000 2.359 84 I HA 0.259 4.429 4.170 -0.002 0.000 0.294 84 I C -0.242 176.029 176.117 0.257 0.000 0.987 84 I CA -0.524 60.828 61.300 0.086 0.000 1.225 84 I CB 0.871 38.919 38.000 0.079 0.000 1.366 84 I HN 0.219 nan 8.210 nan 0.000 0.466 85 F N 4.949 124.906 119.950 0.010 0.000 2.303 85 F HA 0.486 5.013 4.527 -0.001 0.000 0.368 85 F C 0.916 176.727 175.800 0.019 0.000 1.105 85 F CA -1.114 56.896 58.000 0.016 0.000 1.153 85 F CB 0.529 39.541 39.000 0.020 0.000 1.362 85 F HN 0.492 nan 8.300 nan 0.000 0.511 86 G N 3.324 112.219 108.800 0.159 0.000 2.516 86 G HA2 0.127 4.086 3.960 -0.002 0.000 0.276 86 G HA3 0.127 4.086 3.960 -0.002 0.000 0.276 86 G C 1.150 176.074 174.900 0.040 0.000 1.390 86 G CA -0.482 44.668 45.100 0.083 0.000 1.050 86 G HN 0.559 nan 8.290 nan 0.000 0.519 87 R N 0.156 120.670 120.500 0.023 0.000 2.148 87 R HA -0.107 4.232 4.340 -0.002 0.000 0.227 87 R C 2.342 178.633 176.300 -0.014 0.000 1.103 87 R CA 1.192 57.298 56.100 0.009 0.000 0.983 87 R CB -0.122 30.182 30.300 0.007 0.000 0.874 87 R HN 0.676 nan 8.270 nan 0.000 0.451 88 N N 0.925 119.609 118.700 -0.026 0.000 2.381 88 N HA -0.158 4.581 4.740 -0.002 0.000 0.182 88 N C 1.358 176.819 175.510 -0.080 0.000 1.025 88 N CA 1.369 54.393 53.050 -0.044 0.000 0.888 88 N CB -0.091 38.371 38.487 -0.040 0.000 0.965 88 N HN 0.309 nan 8.380 nan 0.000 0.438 89 I N -0.099 120.399 120.570 -0.121 0.000 3.339 89 I HA 0.055 4.224 4.170 -0.002 0.000 0.285 89 I C 2.086 178.146 176.117 -0.095 0.000 1.201 89 I CA -0.030 61.152 61.300 -0.198 0.000 1.434 89 I CB 0.096 37.786 38.000 -0.517 0.000 1.152 89 I HN -0.055 nan 8.210 nan 0.000 0.443 90 L N 0.926 122.134 121.223 -0.026 0.000 2.042 90 L HA -0.208 4.131 4.340 -0.002 0.000 0.210 90 L C 2.857 179.729 176.870 0.004 0.000 1.076 90 L CA 2.187 57.042 54.840 0.024 0.000 0.749 90 L CB -1.296 40.789 42.059 0.043 0.000 0.893 90 L HN 0.447 nan 8.230 nan 0.000 0.432 91 T N -2.401 112.146 114.554 -0.011 0.000 2.777 91 T HA -0.096 4.253 4.350 -0.002 0.000 0.266 91 T C 1.988 176.680 174.700 -0.014 0.000 1.040 91 T CA 0.916 63.008 62.100 -0.013 0.000 1.141 91 T CB -0.356 68.503 68.868 -0.015 0.000 0.868 91 T HN 0.295 nan 8.240 nan 0.000 0.444 92 A N 1.578 124.383 122.820 -0.025 0.000 1.972 92 A HA 0.205 4.524 4.320 -0.002 0.000 0.219 92 A C 2.320 179.900 177.584 -0.008 0.000 1.169 92 A CA 1.189 53.212 52.037 -0.023 0.000 0.635 92 A CB -0.862 18.113 19.000 -0.043 0.000 0.810 92 A HN 0.589 nan 8.150 nan 0.000 0.446 93 L N -1.158 120.066 121.223 0.002 0.000 2.554 93 L HA 0.184 4.524 4.340 -0.002 0.000 0.226 93 L C 1.541 178.428 176.870 0.029 0.000 1.137 93 L CA 0.487 55.346 54.840 0.031 0.000 0.863 93 L CB -0.382 41.717 42.059 0.067 0.000 0.985 93 L HN 0.536 nan 8.230 nan 0.000 0.451 94 G N 0.938 109.745 108.800 0.012 0.000 2.225 94 G HA2 -0.331 3.628 3.960 -0.002 0.000 0.264 94 G HA3 -0.331 3.628 3.960 -0.002 0.000 0.264 94 G C -0.039 174.857 174.900 -0.008 0.000 1.060 94 G CA 0.194 45.295 45.100 0.003 0.000 0.833 94 G HN 0.277 nan 8.290 nan 0.000 0.498 95 M N 1.423 121.018 119.600 -0.008 0.000 2.318 95 M HA 0.624 5.103 4.480 -0.002 0.000 0.347 95 M C 0.557 176.826 176.300 -0.052 0.000 1.175 95 M CA -0.082 55.196 55.300 -0.037 0.000 1.075 95 M CB 1.291 33.887 32.600 -0.006 0.000 1.614 95 M HN 0.694 nan 8.290 nan 0.000 0.456 96 S N 4.520 120.167 115.700 -0.089 0.000 2.548 96 S HA 0.621 5.090 4.470 -0.002 0.000 0.286 96 S C -0.889 173.652 174.600 -0.099 0.000 1.098 96 S CA -1.092 57.063 58.200 -0.075 0.000 0.930 96 S CB 1.378 64.539 63.200 -0.064 0.000 1.070 96 S HN 0.790 nan 8.310 nan 0.000 0.480 97 L N 2.271 123.451 121.223 -0.072 0.000 2.305 97 L HA 0.457 4.796 4.340 -0.002 0.000 0.281 97 L C -0.605 176.223 176.870 -0.070 0.000 1.085 97 L CA -0.348 54.448 54.840 -0.074 0.000 0.813 97 L CB 0.789 42.816 42.059 -0.053 0.000 1.157 97 L HN 0.777 nan 8.230 nan 0.000 0.436 98 N N 2.816 121.469 118.700 -0.078 0.000 2.240 98 N HA 0.659 5.398 4.740 -0.002 0.000 0.302 98 N C -1.270 174.206 175.510 -0.056 0.000 1.106 98 N CA -0.560 52.452 53.050 -0.064 0.000 0.778 98 N CB 2.310 40.756 38.487 -0.069 0.000 1.431 98 N HN 0.265 nan 8.380 nan 0.000 0.479 99 L N 0.000 121.197 121.223 -0.043 0.000 2.949 99 L HA 0.000 4.339 4.340 -0.002 0.000 0.249 99 L CA 0.000 54.818 54.840 -0.037 0.000 0.813 99 L CB 0.000 42.039 42.059 -0.033 0.000 0.961 99 L HN 0.000 nan 8.230 nan 0.000 0.502