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 1yj9_1_Q DATA FIRST_RESID 1 DATA SEQUENCE PSSNGPLEGT RGKLKNKPRD RGTSPPQRAV EEFDDGEKVH LKIDPSVPNG DATA SEQUENCE RFHPRFDGQT GTVEGKQGDA YKVDIVDGGK EKTIIVTAAH LRRQE 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 0.000 177.299 177.300 -0.002 0.000 1.155 1 P CA 0.000 63.099 63.100 -0.002 0.000 0.800 1 P CB 0.000 31.699 31.700 -0.001 0.000 0.726 2 S N -1.324 114.374 115.700 -0.003 0.000 2.501 2 S HA 0.365 4.835 4.470 -0.000 0.000 0.220 2 S C 0.644 175.243 174.600 -0.002 0.000 0.997 2 S CA 0.733 58.931 58.200 -0.003 0.000 0.919 2 S CB -0.191 63.007 63.200 -0.004 0.000 0.778 2 S HN 0.789 nan 8.310 nan 0.000 0.523 3 S N 0.411 116.109 115.700 -0.002 0.000 2.596 3 S HA 0.598 5.068 4.470 -0.000 0.000 0.270 3 S C -0.963 173.637 174.600 0.001 0.000 1.155 3 S CA -0.882 57.317 58.200 -0.002 0.000 0.827 3 S CB 1.288 64.486 63.200 -0.004 0.000 1.130 3 S HN 0.073 nan 8.310 nan 0.000 0.467 4 N N 0.146 118.849 118.700 0.004 0.000 2.541 4 N HA 0.366 5.106 4.740 -0.000 0.000 0.297 4 N C 0.196 175.716 175.510 0.017 0.000 1.503 4 N CA -0.012 53.045 53.050 0.011 0.000 0.919 4 N CB 0.440 38.934 38.487 0.012 0.000 1.305 4 N HN 0.911 nan 8.380 nan 0.000 0.501 5 G N 0.198 109.000 108.800 0.004 0.000 2.537 5 G HA2 0.222 4.182 3.960 -0.000 0.000 0.273 5 G HA3 0.222 4.182 3.960 -0.000 0.000 0.273 5 G C -1.331 173.559 174.900 -0.017 0.000 1.189 5 G CA -1.010 44.088 45.100 -0.004 0.000 0.881 5 G HN 0.103 nan 8.290 nan 0.000 0.535 6 P HA -0.066 nan 4.420 nan 0.000 0.217 6 P C 1.420 178.585 177.300 -0.226 0.000 1.148 6 P CA 0.950 63.927 63.100 -0.205 0.000 0.828 6 P CB 0.130 31.675 31.700 -0.258 0.000 0.783 7 L N -1.384 119.758 121.223 -0.135 0.000 2.653 7 L HA 0.134 4.474 4.340 -0.000 0.000 0.231 7 L C 1.082 177.912 176.870 -0.065 0.000 1.153 7 L CA -0.293 54.481 54.840 -0.110 0.000 0.933 7 L CB -0.553 41.451 42.059 -0.092 0.000 1.175 7 L HN 0.005 nan 8.230 nan 0.000 0.473 8 E N 2.152 122.324 120.200 -0.047 0.000 2.417 8 E HA 0.015 4.365 4.350 -0.000 0.000 0.261 8 E C 0.850 177.437 176.600 -0.022 0.000 1.000 8 E CA 0.883 57.268 56.400 -0.026 0.000 0.919 8 E CB 0.797 30.490 29.700 -0.012 0.000 0.955 8 E HN 0.381 nan 8.360 nan 0.000 0.455 9 G N 3.916 112.704 108.800 -0.020 0.000 2.246 9 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.273 9 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.273 9 G C 0.467 175.355 174.900 -0.020 0.000 1.055 9 G CA 0.769 45.859 45.100 -0.016 0.000 0.851 9 G HN 0.740 nan 8.290 nan 0.000 0.500 10 T N -3.401 111.136 114.554 -0.029 0.000 3.339 10 T HA 0.399 4.749 4.350 -0.000 0.000 0.292 10 T C 1.483 176.165 174.700 -0.029 0.000 1.012 10 T CA 0.518 62.598 62.100 -0.033 0.000 0.937 10 T CB 0.500 69.335 68.868 -0.055 0.000 1.164 10 T HN 0.368 nan 8.240 nan 0.000 0.509 11 R N 1.232 121.718 120.500 -0.022 0.000 2.073 11 R HA -0.021 4.319 4.340 -0.000 0.000 0.234 11 R C 2.396 178.686 176.300 -0.015 0.000 1.134 11 R CA 1.969 58.057 56.100 -0.019 0.000 0.952 11 R CB -0.993 29.299 30.300 -0.014 0.000 0.850 11 R HN 0.521 nan 8.270 nan 0.000 0.433 12 G N 1.819 110.612 108.800 -0.012 0.000 2.552 12 G HA2 -0.339 3.621 3.960 -0.000 0.000 0.216 12 G HA3 -0.339 3.621 3.960 -0.000 0.000 0.216 12 G C 1.312 176.209 174.900 -0.006 0.000 1.240 12 G CA 1.378 46.473 45.100 -0.007 0.000 0.796 12 G HN 0.504 nan 8.290 nan 0.000 0.568 13 K N 0.174 120.571 120.400 -0.006 0.000 2.209 13 K HA 0.107 4.427 4.320 -0.000 0.000 0.204 13 K C 1.709 178.302 176.600 -0.012 0.000 1.048 13 K CA 0.951 57.237 56.287 -0.002 0.000 0.940 13 K CB -0.300 32.204 32.500 0.006 0.000 0.729 13 K HN 0.352 nan 8.250 nan 0.000 0.451 14 L N 1.040 122.247 121.223 -0.027 0.000 2.783 14 L HA 0.274 4.614 4.340 -0.000 0.000 0.236 14 L C 0.142 176.997 176.870 -0.025 0.000 1.225 14 L CA -0.394 54.423 54.840 -0.038 0.000 1.026 14 L CB 0.016 42.037 42.059 -0.063 0.000 1.314 14 L HN 0.178 nan 8.230 nan 0.000 0.489 15 K N 0.337 120.729 120.400 -0.014 0.000 2.395 15 K HA 0.409 4.729 4.320 -0.000 0.000 0.247 15 K C -0.860 175.739 176.600 -0.002 0.000 0.973 15 K CA -0.669 55.612 56.287 -0.009 0.000 0.828 15 K CB 2.231 34.725 32.500 -0.009 0.000 1.272 15 K HN -0.002 nan 8.250 nan 0.000 0.439 16 N N 1.150 119.849 118.700 -0.000 0.000 2.430 16 N HA 0.220 4.960 4.740 -0.000 0.000 0.298 16 N C -1.336 174.175 175.510 0.002 0.000 1.130 16 N CA -0.798 52.254 53.050 0.003 0.000 0.894 16 N CB 1.353 39.842 38.487 0.004 0.000 1.209 16 N HN 0.233 nan 8.380 nan 0.000 0.503 17 K N 1.770 122.172 120.400 0.003 0.000 2.298 17 K HA 0.154 4.474 4.320 -0.000 0.000 0.280 17 K C -1.696 174.905 176.600 0.002 0.000 1.032 17 K CA -1.585 54.703 56.287 0.002 0.000 0.958 17 K CB 0.749 33.251 32.500 0.003 0.000 0.978 17 K HN 0.265 nan 8.250 nan 0.000 0.472 18 P HA -0.287 nan 4.420 nan 0.000 0.222 18 P C 0.335 177.636 177.300 0.001 0.000 1.155 18 P CA 1.638 64.738 63.100 0.001 0.000 0.890 18 P CB 0.201 31.901 31.700 0.000 0.000 0.790 19 R N -1.274 119.227 120.500 0.002 0.000 2.276 19 R HA -0.029 4.311 4.340 -0.000 0.000 0.203 19 R C 0.645 176.946 176.300 0.003 0.000 1.017 19 R CA 0.983 57.084 56.100 0.002 0.000 1.010 19 R CB -0.337 29.965 30.300 0.002 0.000 0.900 19 R HN 0.302 nan 8.270 nan 0.000 0.469 20 D N -0.256 120.146 120.400 0.003 0.000 2.368 20 D HA 0.022 4.662 4.640 -0.000 0.000 0.218 20 D C 0.280 176.583 176.300 0.004 0.000 1.112 20 D CA -0.113 53.890 54.000 0.004 0.000 0.834 20 D CB 0.390 41.194 40.800 0.006 0.000 0.953 20 D HN -0.042 nan 8.370 nan 0.000 0.505 21 R N 1.035 121.536 120.500 0.003 0.000 2.784 21 R HA 0.341 4.681 4.340 -0.000 0.000 0.266 21 R C 0.568 176.869 176.300 0.002 0.000 1.044 21 R CA 0.925 57.026 56.100 0.002 0.000 1.151 21 R CB 0.133 30.434 30.300 0.001 0.000 1.037 21 R HN 0.212 nan 8.270 nan 0.000 0.478 22 G N 1.119 109.920 108.800 0.002 0.000 2.787 22 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.685 22 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.685 22 G C -0.623 174.277 174.900 0.001 0.000 1.437 22 G CA -0.341 44.760 45.100 0.001 0.000 0.872 22 G HN 0.722 nan 8.290 nan 0.000 0.566 23 T N 1.596 116.151 114.554 0.001 0.000 2.872 23 T HA 0.335 4.685 4.350 -0.000 0.000 0.292 23 T C 1.120 175.819 174.700 -0.001 0.000 1.036 23 T CA 0.952 63.052 62.100 0.000 0.000 1.136 23 T CB 0.279 69.147 68.868 0.000 0.000 1.052 23 T HN 1.018 nan 8.240 nan 0.000 0.512 24 S N 3.992 119.689 115.700 -0.005 0.000 2.632 24 S HA 0.410 4.880 4.470 -0.000 0.000 0.271 24 S C -1.963 172.633 174.600 -0.006 0.000 1.260 24 S CA -1.189 57.007 58.200 -0.007 0.000 1.010 24 S CB 0.512 63.703 63.200 -0.015 0.000 0.965 24 S HN 0.517 nan 8.310 nan 0.000 0.534 25 P HA 0.220 nan 4.420 nan 0.000 0.269 25 P C -2.037 175.261 177.300 -0.005 0.000 1.209 25 P CA -0.961 62.137 63.100 -0.003 0.000 0.776 25 P CB 0.047 31.746 31.700 -0.000 0.000 0.876 26 P HA -0.069 nan 4.420 nan 0.000 0.227 26 P C 1.462 178.762 177.300 -0.001 0.000 1.161 26 P CA 0.523 63.622 63.100 -0.002 0.000 0.788 26 P CB 0.202 31.902 31.700 -0.000 0.000 0.822 27 Q N 1.432 121.230 119.800 -0.002 0.000 2.096 27 Q HA -0.235 4.105 4.340 -0.000 0.000 0.208 27 Q C 2.257 178.254 176.000 -0.005 0.000 0.993 27 Q CA 2.123 57.922 55.803 -0.006 0.000 0.862 27 Q CB -0.429 28.305 28.738 -0.007 0.000 0.915 27 Q HN 0.249 nan 8.270 nan 0.000 0.416 28 R N -0.983 119.520 120.500 0.006 0.000 2.153 28 R HA 0.145 4.485 4.340 -0.000 0.000 0.218 28 R C 1.909 178.232 176.300 0.038 0.000 1.072 28 R CA 0.997 57.111 56.100 0.024 0.000 0.990 28 R CB -0.472 29.851 30.300 0.038 0.000 0.889 28 R HN 0.192 nan 8.270 nan 0.000 0.452 29 A N 1.207 124.037 122.820 0.017 0.000 2.239 29 A HA 0.089 4.409 4.320 -0.000 0.000 0.209 29 A C 1.541 179.158 177.584 0.055 0.000 1.171 29 A CA 0.697 52.747 52.037 0.022 0.000 0.768 29 A CB 0.151 19.148 19.000 -0.006 0.000 0.790 29 A HN 0.201 nan 8.150 nan 0.000 0.478 30 V N -0.780 119.158 119.914 0.040 0.000 3.432 30 V HA 0.097 4.217 4.120 -0.000 0.000 0.298 30 V C 0.457 176.559 176.094 0.012 0.000 1.464 30 V CA -0.090 62.233 62.300 0.040 0.000 1.046 30 V CB -0.203 31.629 31.823 0.015 0.000 0.887 30 V HN 0.456 nan 8.190 nan 0.000 0.441 31 E N 2.275 122.454 120.200 -0.034 0.000 2.467 31 E HA -0.019 4.331 4.350 -0.000 0.000 0.264 31 E C -0.035 176.401 176.600 -0.274 0.000 1.020 31 E CA 0.642 56.902 56.400 -0.234 0.000 0.945 31 E CB 0.348 29.809 29.700 -0.398 0.000 0.942 31 E HN 0.290 nan 8.360 nan 0.000 0.449 32 E N 3.499 123.470 120.200 -0.381 0.000 2.141 32 E HA 0.214 4.564 4.350 -0.000 0.000 0.259 32 E C -0.788 175.610 176.600 -0.337 0.000 0.883 32 E CA -0.352 55.961 56.400 -0.144 0.000 0.744 32 E CB 0.354 30.037 29.700 -0.028 0.000 1.150 32 E HN 0.320 nan 8.360 nan 0.000 0.420 33 F N 1.066 121.048 119.950 0.053 0.000 2.380 33 F HA 0.342 4.868 4.527 -0.000 0.000 0.319 33 F C 1.006 176.878 175.800 0.120 0.000 1.113 33 F CA -0.432 57.533 58.000 -0.058 0.000 1.056 33 F CB 1.048 39.827 39.000 -0.368 0.000 1.289 33 F HN 0.107 nan 8.300 nan 0.000 0.515 34 D N -0.318 120.230 120.400 0.246 0.000 2.619 34 D HA 0.171 4.811 4.640 -0.000 0.000 0.241 34 D C -1.423 174.961 176.300 0.141 0.000 1.087 34 D CA -0.607 53.498 54.000 0.175 0.000 0.851 34 D CB 1.689 42.547 40.800 0.098 0.000 1.474 34 D HN 0.347 nan 8.370 nan 0.000 0.478 35 D N 0.295 120.768 120.400 0.121 0.000 2.586 35 D HA 0.286 4.926 4.640 -0.000 0.000 0.234 35 D C 1.526 177.855 176.300 0.048 0.000 1.132 35 D CA 1.442 55.490 54.000 0.080 0.000 0.860 35 D CB 0.398 41.233 40.800 0.059 0.000 1.159 35 D HN 0.740 nan 8.370 nan 0.000 0.490 36 G N 2.112 110.928 108.800 0.027 0.000 2.259 36 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.217 36 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.217 36 G C 0.240 175.137 174.900 -0.004 0.000 1.001 36 G CA -0.348 44.756 45.100 0.007 0.000 0.627 36 G HN 0.533 nan 8.290 nan 0.000 0.501 37 E N 1.448 121.653 120.200 0.010 0.000 2.392 37 E HA 0.301 4.651 4.350 -0.000 0.000 0.264 37 E C 0.005 176.562 176.600 -0.072 0.000 1.024 37 E CA 0.078 56.476 56.400 -0.005 0.000 0.903 37 E CB 0.551 30.286 29.700 0.059 0.000 0.963 37 E HN 0.082 nan 8.360 nan 0.000 0.432 38 K N 2.075 122.417 120.400 -0.096 0.000 2.234 38 K HA 0.298 4.618 4.320 -0.000 0.000 0.282 38 K C -0.226 176.219 176.600 -0.258 0.000 1.039 38 K CA -0.370 55.817 56.287 -0.166 0.000 0.928 38 K CB 1.270 33.678 32.500 -0.152 0.000 1.039 38 K HN 0.381 nan 8.250 nan 0.000 0.470 39 V N -0.315 119.396 119.914 -0.338 0.000 3.078 39 V HA 0.493 4.613 4.120 -0.000 0.000 0.311 39 V C -0.750 175.105 176.094 -0.398 0.000 1.138 39 V CA -1.100 60.945 62.300 -0.425 0.000 1.007 39 V CB 1.679 33.172 31.823 -0.551 0.000 1.045 39 V HN 0.784 nan 8.190 nan 0.000 0.432 40 H N 2.285 121.278 119.070 -0.128 0.000 2.473 40 H HA 0.722 5.278 4.556 -0.000 0.000 0.327 40 H C -1.007 174.285 175.328 -0.059 0.000 1.105 40 H CA -0.523 55.481 56.048 -0.072 0.000 1.280 40 H CB 1.760 31.510 29.762 -0.021 0.000 1.450 40 H HN 0.518 nan 8.280 nan 0.000 0.492 41 L N 3.543 124.812 121.223 0.078 0.000 2.265 41 L HA 0.335 4.675 4.340 -0.000 0.000 0.289 41 L C -0.392 176.670 176.870 0.320 0.000 1.033 41 L CA -0.304 54.587 54.840 0.085 0.000 0.814 41 L CB 0.757 42.599 42.059 -0.363 0.000 1.203 41 L HN 0.500 nan 8.230 nan 0.000 0.423 42 K N 4.230 124.898 120.400 0.447 0.000 2.656 42 K HA 0.478 4.798 4.320 -0.000 0.000 0.253 42 K C -1.014 175.767 176.600 0.301 0.000 1.002 42 K CA -0.285 56.215 56.287 0.354 0.000 0.880 42 K CB 0.767 33.382 32.500 0.192 0.000 1.232 42 K HN 0.416 nan 8.250 nan 0.000 0.456 43 I N 2.677 123.312 120.570 0.108 0.000 2.710 43 I HA 0.002 4.172 4.170 -0.000 0.000 0.286 43 I C 0.338 176.552 176.117 0.161 0.000 1.181 43 I CA 0.301 61.568 61.300 -0.056 0.000 1.430 43 I CB 0.506 38.244 38.000 -0.436 0.000 1.367 43 I HN 0.625 nan 8.210 nan 0.000 0.577 44 D N 8.787 129.408 120.400 0.367 0.000 2.359 44 D HA 0.199 4.839 4.640 -0.000 0.000 0.230 44 D C -1.745 174.619 176.300 0.107 0.000 1.118 44 D CA -2.115 51.975 54.000 0.149 0.000 0.844 44 D CB 1.776 42.596 40.800 0.033 0.000 1.059 44 D HN 0.172 nan 8.370 nan 0.000 0.493 45 P HA -0.132 nan 4.420 nan 0.000 0.217 45 P C 1.099 178.413 177.300 0.024 0.000 1.148 45 P CA 1.037 64.148 63.100 0.019 0.000 0.834 45 P CB 0.391 32.095 31.700 0.007 0.000 0.783 46 S N -1.473 114.243 115.700 0.026 0.000 2.436 46 S HA 0.000 4.470 4.470 -0.000 0.000 0.228 46 S C 0.890 175.505 174.600 0.024 0.000 1.014 46 S CA 0.467 58.677 58.200 0.017 0.000 0.950 46 S CB -0.311 62.894 63.200 0.007 0.000 0.784 46 S HN -0.060 nan 8.310 nan 0.000 0.504 47 V N 3.763 123.704 119.914 0.045 0.000 2.368 47 V HA 0.191 4.311 4.120 -0.000 0.000 0.266 47 V C -1.797 174.374 176.094 0.128 0.000 1.045 47 V CA -1.415 60.918 62.300 0.056 0.000 0.899 47 V CB 0.997 32.790 31.823 -0.050 0.000 1.006 47 V HN 0.151 nan 8.190 nan 0.000 0.470 48 P HA -0.011 nan 4.420 nan 0.000 0.219 48 P C 0.309 177.641 177.300 0.055 0.000 1.150 48 P CA 0.957 64.085 63.100 0.045 0.000 0.814 48 P CB 0.298 32.012 31.700 0.023 0.000 0.787 49 N N -1.339 117.421 118.700 0.099 0.000 2.485 49 N HA 0.335 5.075 4.740 -0.000 0.000 0.280 49 N C 0.982 176.608 175.510 0.193 0.000 1.205 49 N CA 0.130 53.240 53.050 0.100 0.000 0.959 49 N CB 0.512 39.044 38.487 0.075 0.000 1.206 49 N HN 0.017 nan 8.380 nan 0.000 0.545 50 G N 0.257 109.137 108.800 0.133 0.000 2.168 50 G HA2 -0.310 3.650 3.960 -0.000 0.000 0.257 50 G HA3 -0.310 3.650 3.960 -0.000 0.000 0.257 50 G C 0.235 175.194 174.900 0.098 0.000 0.997 50 G CA 0.281 45.491 45.100 0.184 0.000 0.708 50 G HN 0.533 nan 8.290 nan 0.000 0.520 51 R N -0.983 119.428 120.500 -0.148 0.000 2.652 51 R HA 0.690 5.030 4.340 -0.000 0.000 0.272 51 R C 0.608 176.793 176.300 -0.191 0.000 1.162 51 R CA 0.351 56.146 56.100 -0.509 0.000 1.199 51 R CB 0.267 30.247 30.300 -0.533 0.000 1.166 51 R HN 0.482 nan 8.270 nan 0.000 0.597 52 F N -2.983 116.919 119.950 -0.080 0.000 2.691 52 F HA 0.329 4.856 4.527 -0.000 0.000 0.334 52 F C -0.035 175.828 175.800 0.105 0.000 1.107 52 F CA -1.430 56.620 58.000 0.083 0.000 0.991 52 F CB 0.296 39.393 39.000 0.161 0.000 1.400 52 F HN 0.265 nan 8.300 nan 0.000 0.503 53 H N 2.682 122.029 119.070 0.462 0.000 3.026 53 H HA 0.182 4.738 4.556 -0.000 0.000 0.289 53 H C -1.908 173.483 175.328 0.105 0.000 1.022 53 H CA -1.571 54.561 56.048 0.140 0.000 1.477 53 H CB 1.277 31.024 29.762 -0.024 0.000 1.510 53 H HN 0.299 nan 8.280 nan 0.000 0.535 54 P HA -0.288 nan 4.420 nan 0.000 0.222 54 P C 1.639 179.011 177.300 0.120 0.000 1.154 54 P CA 1.908 65.030 63.100 0.037 0.000 0.874 54 P CB 0.016 31.653 31.700 -0.106 0.000 0.787 55 R N -1.000 119.558 120.500 0.097 0.000 2.154 55 R HA -0.191 4.149 4.340 -0.000 0.000 0.248 55 R C 1.393 177.578 176.300 -0.192 0.000 1.155 55 R CA 1.649 57.658 56.100 -0.152 0.000 0.979 55 R CB -0.658 29.372 30.300 -0.450 0.000 0.869 55 R HN 0.164 nan 8.270 nan 0.000 0.452 56 F N 0.440 120.511 119.950 0.202 0.000 2.797 56 F HA 0.171 4.698 4.527 0.000 0.000 0.302 56 F C 0.288 176.117 175.800 0.047 0.000 1.130 56 F CA -0.582 57.440 58.000 0.037 0.000 1.387 56 F CB -0.446 38.468 39.000 -0.143 0.000 1.107 56 F HN -0.107 nan 8.300 nan 0.000 0.577 57 D N 0.112 120.752 120.400 0.401 0.000 2.472 57 D HA 0.357 4.997 4.640 -0.000 0.000 0.248 57 D C 1.203 177.618 176.300 0.192 0.000 1.174 57 D CA 1.762 55.999 54.000 0.394 0.000 0.883 57 D CB 0.388 41.360 40.800 0.287 0.000 1.149 57 D HN 0.417 nan 8.370 nan 0.000 0.488 58 G N 2.681 111.571 108.800 0.149 0.000 2.253 58 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.209 58 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.209 58 G C 0.416 175.358 174.900 0.069 0.000 0.997 58 G CA -0.450 44.704 45.100 0.090 0.000 0.640 58 G HN 0.497 nan 8.290 nan 0.000 0.496 59 Q N 0.748 120.572 119.800 0.041 0.000 2.492 59 Q HA 0.497 4.837 4.340 -0.000 0.000 0.238 59 Q C -0.296 175.707 176.000 0.004 0.000 1.045 59 Q CA 0.929 56.732 55.803 0.000 0.000 0.934 59 Q CB 0.685 29.380 28.738 -0.072 0.000 1.276 59 Q HN 0.293 nan 8.270 nan 0.000 0.521 60 T N 0.956 115.500 114.554 -0.018 0.000 3.009 60 T HA 0.470 4.820 4.350 -0.000 0.000 0.346 60 T C 0.100 174.730 174.700 -0.116 0.000 1.092 60 T CA -0.535 61.535 62.100 -0.051 0.000 1.080 60 T CB 1.036 69.910 68.868 0.011 0.000 1.037 60 T HN 0.635 nan 8.240 nan 0.000 0.487 61 G N 1.374 110.075 108.800 -0.165 0.000 2.641 61 G HA2 0.662 4.622 3.960 -0.000 0.000 0.239 61 G HA3 0.662 4.622 3.960 -0.000 0.000 0.239 61 G C -0.747 174.060 174.900 -0.155 0.000 1.402 61 G CA -0.566 44.437 45.100 -0.162 0.000 1.046 61 G HN 0.522 nan 8.290 nan 0.000 0.565 62 T N 0.204 114.678 114.554 -0.134 0.000 3.031 62 T HA 0.382 4.732 4.350 -0.000 0.000 0.305 62 T C -0.214 174.436 174.700 -0.084 0.000 0.985 62 T CA -0.313 61.724 62.100 -0.105 0.000 1.008 62 T CB 1.537 70.361 68.868 -0.073 0.000 1.005 62 T HN 0.392 nan 8.240 nan 0.000 0.444 63 V N 3.857 123.724 119.914 -0.080 0.000 2.617 63 V HA 0.125 4.245 4.120 -0.000 0.000 0.304 63 V C 0.675 176.788 176.094 0.031 0.000 1.040 63 V CA 0.389 62.681 62.300 -0.014 0.000 1.149 63 V CB 0.203 32.041 31.823 0.025 0.000 0.914 63 V HN 0.823 nan 8.190 nan 0.000 0.487 64 E N 3.564 123.794 120.200 0.049 0.000 4.170 64 E HA 0.449 4.799 4.350 -0.000 0.000 0.215 64 E C 0.391 177.020 176.600 0.047 0.000 1.119 64 E CA 0.510 56.931 56.400 0.036 0.000 1.396 64 E CB 1.073 30.776 29.700 0.005 0.000 1.182 64 E HN 1.069 nan 8.360 nan 0.000 0.438 65 G N 1.774 110.623 108.800 0.082 0.000 2.525 65 G HA2 -0.119 3.841 3.960 -0.000 0.000 0.685 65 G HA3 -0.119 3.841 3.960 -0.000 0.000 0.685 65 G C -0.762 174.162 174.900 0.039 0.000 1.290 65 G CA -0.495 44.634 45.100 0.048 0.000 0.915 65 G HN 0.219 nan 8.290 nan 0.000 0.548 66 K N -1.300 119.071 120.400 -0.049 0.000 2.466 66 K HA 0.826 5.145 4.320 -0.000 0.000 0.260 66 K C -0.749 175.800 176.600 -0.084 0.000 1.011 66 K CA -1.071 55.139 56.287 -0.127 0.000 0.871 66 K CB 2.219 34.464 32.500 -0.426 0.000 1.404 66 K HN 0.659 nan 8.250 nan 0.000 0.450 67 Q N 0.552 120.308 119.800 -0.072 0.000 2.347 67 Q HA 0.393 4.733 4.340 -0.000 0.000 0.265 67 Q C -0.121 175.854 176.000 -0.042 0.000 1.024 67 Q CA 0.295 56.075 55.803 -0.038 0.000 0.731 67 Q CB 1.501 30.235 28.738 -0.006 0.000 1.245 67 Q HN 0.980 nan 8.270 nan 0.000 0.472 68 G N 3.382 112.155 108.800 -0.045 0.000 2.547 68 G HA2 -0.340 3.620 3.960 -0.000 0.000 0.271 68 G HA3 -0.340 3.620 3.960 -0.000 0.000 0.271 68 G C 0.242 175.099 174.900 -0.071 0.000 1.209 68 G CA 0.289 45.366 45.100 -0.038 0.000 0.959 68 G HN 0.709 nan 8.290 nan 0.000 0.563 69 D N 1.170 121.541 120.400 -0.049 0.000 2.137 69 D HA 0.272 4.912 4.640 -0.000 0.000 0.202 69 D C 2.000 178.241 176.300 -0.098 0.000 0.970 69 D CA 1.299 55.257 54.000 -0.071 0.000 0.837 69 D CB -0.754 40.045 40.800 -0.002 0.000 0.981 69 D HN 0.985 nan 8.370 nan 0.000 0.475 70 A N 0.241 123.062 122.820 0.002 0.000 2.583 70 A HA 0.054 4.374 4.320 -0.000 0.000 0.231 70 A C -0.420 177.170 177.584 0.009 0.000 1.065 70 A CA 0.395 52.485 52.037 0.089 0.000 0.760 70 A CB -0.161 18.902 19.000 0.105 0.000 1.001 70 A HN 0.060 nan 8.150 nan 0.000 0.509 71 Y N -0.081 120.264 120.300 0.075 0.000 2.488 71 Y HA 0.443 4.993 4.550 -0.000 0.000 0.325 71 Y C 0.652 176.564 175.900 0.021 0.000 1.204 71 Y CA -0.292 57.839 58.100 0.052 0.000 1.229 71 Y CB 1.586 40.076 38.460 0.051 0.000 1.274 71 Y HN 0.522 nan 8.280 nan 0.000 0.493 72 K N 1.951 122.448 120.400 0.162 0.000 2.404 72 K HA 0.476 4.796 4.320 -0.000 0.000 0.257 72 K C -1.531 175.090 176.600 0.036 0.000 1.026 72 K CA -0.471 55.856 56.287 0.067 0.000 0.951 72 K CB 1.191 33.710 32.500 0.032 0.000 1.203 72 K HN 0.307 nan 8.250 nan 0.000 0.446 73 V N 3.097 122.999 119.914 -0.019 0.000 2.394 73 V HA 0.135 4.255 4.120 -0.000 0.000 0.282 73 V C -0.108 175.909 176.094 -0.128 0.000 1.031 73 V CA -0.888 61.359 62.300 -0.088 0.000 0.881 73 V CB 1.347 33.079 31.823 -0.151 0.000 0.982 73 V HN 0.609 nan 8.190 nan 0.000 0.451 74 D N 5.142 125.474 120.400 -0.113 0.000 2.264 74 D HA 0.590 5.230 4.640 -0.000 0.000 0.250 74 D C -0.030 176.178 176.300 -0.152 0.000 1.113 74 D CA 0.179 54.105 54.000 -0.123 0.000 0.871 74 D CB 1.870 42.619 40.800 -0.085 0.000 1.167 74 D HN 0.603 nan 8.370 nan 0.000 0.447 75 I N -2.170 118.288 120.570 -0.187 0.000 3.264 75 I HA 0.651 4.821 4.170 -0.000 0.000 0.315 75 I C -1.088 174.937 176.117 -0.153 0.000 1.154 75 I CA -1.147 60.041 61.300 -0.187 0.000 0.962 75 I CB 2.170 40.006 38.000 -0.273 0.000 1.265 75 I HN -0.055 nan 8.210 nan 0.000 0.463 76 V N 2.140 121.988 119.914 -0.110 0.000 2.380 76 V HA 0.297 4.417 4.120 -0.000 0.000 0.286 76 V C -0.986 175.084 176.094 -0.040 0.000 1.015 76 V CA -0.239 62.019 62.300 -0.071 0.000 0.834 76 V CB 1.087 32.882 31.823 -0.047 0.000 1.009 76 V HN 0.726 nan 8.190 nan 0.000 0.428 77 D N 4.025 124.409 120.400 -0.026 0.000 2.336 77 D HA 0.454 5.094 4.640 -0.000 0.000 0.249 77 D C 1.089 177.407 176.300 0.031 0.000 1.213 77 D CA 1.727 55.755 54.000 0.046 0.000 0.870 77 D CB 1.379 42.249 40.800 0.116 0.000 1.076 77 D HN 0.762 nan 8.370 nan 0.000 0.483 78 G N 4.121 112.939 108.800 0.030 0.000 2.686 78 G HA2 -0.321 3.639 3.960 -0.000 0.000 0.329 78 G HA3 -0.321 3.639 3.960 -0.000 0.000 0.329 78 G C 0.907 175.811 174.900 0.006 0.000 1.187 78 G CA 0.508 45.618 45.100 0.017 0.000 0.965 78 G HN 0.834 nan 8.290 nan 0.000 0.549 79 G N 0.318 109.119 108.800 0.003 0.000 3.324 79 G HA2 0.491 4.451 3.960 -0.000 0.000 0.251 79 G HA3 0.491 4.451 3.960 -0.000 0.000 0.251 79 G C 0.397 175.292 174.900 -0.008 0.000 1.072 79 G CA 1.056 46.154 45.100 -0.003 0.000 0.787 79 G HN 0.676 nan 8.290 nan 0.000 0.537 80 K N 1.404 121.800 120.400 -0.007 0.000 2.206 80 K HA 0.342 4.662 4.320 -0.000 0.000 0.264 80 K C -0.344 176.237 176.600 -0.031 0.000 0.967 80 K CA -0.466 55.813 56.287 -0.013 0.000 0.844 80 K CB 1.250 33.748 32.500 -0.003 0.000 1.099 80 K HN 0.115 nan 8.250 nan 0.000 0.441 81 E N 3.129 123.306 120.200 -0.038 0.000 2.373 81 E HA 0.121 4.471 4.350 -0.000 0.000 0.267 81 E C -0.842 175.712 176.600 -0.077 0.000 1.032 81 E CA 0.195 56.560 56.400 -0.059 0.000 0.889 81 E CB 1.089 30.760 29.700 -0.048 0.000 0.984 81 E HN 0.334 nan 8.360 nan 0.000 0.425 82 K N 1.237 121.563 120.400 -0.122 0.000 2.523 82 K HA 0.306 4.626 4.320 -0.000 0.000 0.257 82 K C -1.275 175.216 176.600 -0.181 0.000 0.932 82 K CA -0.635 55.557 56.287 -0.158 0.000 0.812 82 K CB 2.352 34.705 32.500 -0.245 0.000 1.326 82 K HN 0.303 nan 8.250 nan 0.000 0.433 83 T N 2.753 117.222 114.554 -0.141 0.000 2.749 83 T HA 0.469 4.819 4.350 -0.000 0.000 0.287 83 T C -0.085 174.533 174.700 -0.137 0.000 0.970 83 T CA -0.458 61.570 62.100 -0.119 0.000 0.980 83 T CB 0.278 69.108 68.868 -0.064 0.000 0.924 83 T HN 0.303 nan 8.240 nan 0.000 0.456 84 I N 4.370 124.844 120.570 -0.160 0.000 2.362 84 I HA 0.363 4.533 4.170 -0.000 0.000 0.289 84 I C -0.206 175.896 176.117 -0.024 0.000 0.994 84 I CA -1.017 60.201 61.300 -0.136 0.000 1.158 84 I CB 1.435 39.263 38.000 -0.286 0.000 1.315 84 I HN 0.355 nan 8.210 nan 0.000 0.451 85 I N 7.249 127.846 120.570 0.045 0.000 2.352 85 I HA 0.355 4.525 4.170 -0.000 0.000 0.290 85 I C -0.006 176.205 176.117 0.157 0.000 1.036 85 I CA -0.068 61.286 61.300 0.090 0.000 1.336 85 I CB 1.069 39.119 38.000 0.083 0.000 1.407 85 I HN 0.279 nan 8.210 nan 0.000 0.497 86 V N 6.307 126.335 119.914 0.191 0.000 3.077 86 V HA 0.531 4.651 4.120 -0.000 0.000 0.299 86 V C -0.132 176.145 176.094 0.304 0.000 1.276 86 V CA -0.433 62.030 62.300 0.272 0.000 0.993 86 V CB 2.609 34.642 31.823 0.349 0.000 1.076 86 V HN 0.917 nan 8.190 nan 0.000 0.434 87 T N 3.000 117.755 114.554 0.335 0.000 2.899 87 T HA 0.661 5.011 4.350 -0.000 0.000 0.284 87 T C 1.369 176.244 174.700 0.291 0.000 1.004 87 T CA 0.191 62.484 62.100 0.322 0.000 1.043 87 T CB 1.587 70.602 68.868 0.245 0.000 1.013 87 T HN 1.647 nan 8.240 nan 0.000 0.518 88 A N 1.697 124.703 122.820 0.310 0.000 1.917 88 A HA 0.042 4.362 4.320 -0.000 0.000 0.219 88 A C 2.670 180.331 177.584 0.128 0.000 1.182 88 A CA 2.164 54.367 52.037 0.277 0.000 0.633 88 A CB -1.661 17.555 19.000 0.359 0.000 0.819 88 A HN 1.441 nan 8.150 nan 0.000 0.448 89 A N -1.271 121.547 122.820 -0.004 0.000 2.104 89 A HA -0.233 4.087 4.320 -0.000 0.000 0.223 89 A C 1.507 178.865 177.584 -0.377 0.000 1.164 89 A CA 1.771 53.667 52.037 -0.234 0.000 0.659 89 A CB -0.782 17.974 19.000 -0.407 0.000 0.808 89 A HN 0.725 nan 8.150 nan 0.000 0.465 90 H N -1.855 117.284 119.070 0.116 0.000 2.467 90 H HA 0.541 5.097 4.556 -0.000 0.000 0.275 90 H C -0.827 174.590 175.328 0.148 0.000 1.131 90 H CA -0.110 56.019 56.048 0.135 0.000 0.989 90 H CB -0.134 29.720 29.762 0.153 0.000 1.696 90 H HN 0.308 nan 8.280 nan 0.000 0.574 91 L N 1.259 122.557 121.223 0.124 0.000 2.445 91 L HA 0.529 4.869 4.340 -0.000 0.000 0.262 91 L C -0.432 176.468 176.870 0.051 0.000 0.974 91 L CA -0.950 53.875 54.840 -0.025 0.000 0.822 91 L CB 2.430 44.260 42.059 -0.382 0.000 1.339 91 L HN -0.072 nan 8.230 nan 0.000 0.409 92 R N 1.772 122.296 120.500 0.040 0.000 2.744 92 R HA 0.543 4.883 4.340 -0.000 0.000 0.279 92 R C -0.808 175.558 176.300 0.110 0.000 0.977 92 R CA -0.963 55.234 56.100 0.162 0.000 0.906 92 R CB 2.146 32.560 30.300 0.190 0.000 1.197 92 R HN 0.559 nan 8.270 nan 0.000 0.463 93 R N 1.286 121.916 120.500 0.217 0.000 2.543 93 R HA 0.068 4.408 4.340 -0.000 0.000 0.277 93 R C 0.325 176.645 176.300 0.033 0.000 1.074 93 R CA -0.148 56.030 56.100 0.130 0.000 1.076 93 R CB 0.791 31.201 30.300 0.183 0.000 0.993 93 R HN 0.473 nan 8.270 nan 0.000 0.459 94 Q N 2.691 122.402 119.800 -0.148 0.000 2.314 94 Q HA 0.037 4.377 4.340 -0.000 0.000 0.258 94 Q C -0.756 175.259 176.000 0.024 0.000 0.954 94 Q CA 0.089 55.801 55.803 -0.152 0.000 0.890 94 Q CB 0.686 29.217 28.738 -0.345 0.000 1.210 94 Q HN 0.532 nan 8.270 nan 0.000 0.410 95 E N 0.000 120.265 120.200 0.108 0.000 2.725 95 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 95 E CA 0.000 56.444 56.400 0.073 0.000 0.976 95 E CB 0.000 29.723 29.700 0.038 0.000 0.812 95 E HN 0.000 nan 8.360 nan 0.000 0.440