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 1y2i_1_E DATA FIRST_RESID 2 DATA SEQUENCE QFSTTPTLEG LTIVEYCGVV TGEAILGANI FRDFFAGIRD IVGGRSGAYE DATA SEQUENCE KELRKAREIA FEELGSQARA LGADAVVGID IDYETVGQNG SXLXVSVSGT DATA SEQUENCE AVKTRRNI 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 2 Q C 0.000 175.766 176.000 -0.389 0.000 1.003 2 Q CA 0.000 55.610 55.803 -0.321 0.000 1.022 2 Q CB 0.000 28.644 28.738 -0.157 0.000 1.108 3 F N 1.383 121.344 119.950 0.017 0.000 2.444 3 F HA 0.773 5.300 4.527 -0.000 0.000 0.342 3 F C 0.348 176.175 175.800 0.045 0.000 1.121 3 F CA -0.790 57.246 58.000 0.060 0.000 0.997 3 F CB 2.312 41.365 39.000 0.087 0.000 1.130 3 F HN 0.345 nan 8.300 nan 0.000 0.454 4 S N 0.443 116.293 115.700 0.251 0.000 2.540 4 S HA 0.291 4.761 4.470 -0.000 0.000 0.275 4 S C 0.465 175.155 174.600 0.151 0.000 1.123 4 S CA -0.363 57.932 58.200 0.158 0.000 0.907 4 S CB 1.478 64.735 63.200 0.094 0.000 1.081 4 S HN 0.775 nan 8.310 nan 0.000 0.476 5 T N 0.153 114.780 114.554 0.122 0.000 3.148 5 T HA 0.140 4.490 4.350 -0.000 0.000 0.253 5 T C 0.909 175.656 174.700 0.078 0.000 1.134 5 T CA 0.654 62.814 62.100 0.100 0.000 1.051 5 T CB -0.809 68.113 68.868 0.091 0.000 0.959 5 T HN 0.746 nan 8.240 nan 0.000 0.525 6 T N 0.244 114.842 114.554 0.074 0.000 2.910 6 T HA 0.401 4.751 4.350 -0.000 0.000 0.293 6 T C -1.571 173.170 174.700 0.069 0.000 1.015 6 T CA -1.679 60.458 62.100 0.062 0.000 1.094 6 T CB 1.594 70.492 68.868 0.050 0.000 0.968 6 T HN -0.082 nan 8.240 nan 0.000 0.521 7 P HA 0.091 nan 4.420 nan 0.000 0.224 7 P C 0.710 178.063 177.300 0.087 0.000 1.157 7 P CA 0.588 63.737 63.100 0.082 0.000 0.799 7 P CB 0.007 31.751 31.700 0.073 0.000 0.809 8 T N -2.317 112.275 114.554 0.065 0.000 2.926 8 T HA 0.664 5.014 4.350 -0.000 0.000 0.289 8 T C -0.560 174.159 174.700 0.032 0.000 1.054 8 T CA -0.920 61.211 62.100 0.051 0.000 1.015 8 T CB 1.474 70.374 68.868 0.052 0.000 1.167 8 T HN -0.155 nan 8.240 nan 0.000 0.526 9 L N 1.686 122.919 121.223 0.017 0.000 2.353 9 L HA 0.409 4.749 4.340 -0.000 0.000 0.270 9 L C 0.222 177.095 176.870 0.005 0.000 1.003 9 L CA -0.878 53.967 54.840 0.008 0.000 0.862 9 L CB 1.210 43.265 42.059 -0.006 0.000 1.221 9 L HN 0.742 nan 8.230 nan 0.000 0.430 10 E N 2.242 122.447 120.200 0.009 0.000 2.502 10 E HA 0.095 4.445 4.350 -0.000 0.000 0.261 10 E C 1.090 177.691 176.600 0.001 0.000 0.974 10 E CA 1.020 57.424 56.400 0.007 0.000 0.936 10 E CB 0.615 30.320 29.700 0.009 0.000 0.926 10 E HN 0.885 nan 8.360 nan 0.000 0.459 11 G N 2.527 111.327 108.800 -0.000 0.000 2.217 11 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.246 11 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.246 11 G C 0.113 175.008 174.900 -0.009 0.000 0.990 11 G CA -0.037 45.061 45.100 -0.004 0.000 0.627 11 G HN 0.380 nan 8.290 nan 0.000 0.522 12 L N 0.246 121.463 121.223 -0.010 0.000 2.301 12 L HA 0.789 5.129 4.340 -0.000 0.000 0.264 12 L C -0.191 176.671 176.870 -0.015 0.000 1.016 12 L CA -0.947 53.882 54.840 -0.018 0.000 0.821 12 L CB 2.418 44.461 42.059 -0.027 0.000 1.346 12 L HN 0.060 nan 8.230 nan 0.000 0.429 13 T N 1.509 116.050 114.554 -0.022 0.000 2.824 13 T HA 0.520 4.870 4.350 -0.000 0.000 0.282 13 T C -0.210 174.461 174.700 -0.049 0.000 0.993 13 T CA -0.363 61.725 62.100 -0.020 0.000 0.967 13 T CB 1.421 70.285 68.868 -0.008 0.000 0.960 13 T HN 0.241 nan 8.240 nan 0.000 0.441 14 I N 3.804 124.331 120.570 -0.070 0.000 2.436 14 I HA 0.044 4.214 4.170 -0.000 0.000 0.289 14 I C 1.583 177.619 176.117 -0.136 0.000 1.083 14 I CA -0.033 61.164 61.300 -0.172 0.000 1.372 14 I CB 0.901 38.700 38.000 -0.336 0.000 1.408 14 I HN 0.550 nan 8.210 nan 0.000 0.516 15 V N 1.611 121.450 119.914 -0.125 0.000 3.307 15 V HA 0.293 4.413 4.120 -0.000 0.000 0.253 15 V C 0.635 176.697 176.094 -0.053 0.000 1.149 15 V CA 0.500 62.764 62.300 -0.060 0.000 1.112 15 V CB -0.277 31.523 31.823 -0.040 0.000 0.777 15 V HN 0.774 nan 8.190 nan 0.000 0.464 16 E N -0.891 119.230 120.200 -0.132 0.000 2.343 16 E HA 0.484 4.834 4.350 -0.000 0.000 0.278 16 E C -2.080 174.388 176.600 -0.221 0.000 0.910 16 E CA -0.805 55.549 56.400 -0.076 0.000 0.757 16 E CB 2.485 32.170 29.700 -0.025 0.000 1.218 16 E HN 0.373 nan 8.360 nan 0.000 0.435 17 Y N 1.217 121.521 120.300 0.007 0.000 2.328 17 Y HA 0.267 4.817 4.550 -0.000 0.000 0.337 17 Y C 0.453 176.358 175.900 0.009 0.000 1.008 17 Y CA -0.449 57.656 58.100 0.009 0.000 1.129 17 Y CB 1.235 39.700 38.460 0.009 0.000 1.185 17 Y HN 0.514 nan 8.280 nan 0.000 0.476 18 C N 2.687 122.053 119.300 0.111 0.000 2.863 18 C HA 0.642 5.102 4.460 -0.000 0.000 0.284 18 C C 0.838 175.870 174.990 0.071 0.000 1.426 18 C CA 0.075 59.135 59.018 0.070 0.000 1.782 18 C CB -1.276 26.482 27.740 0.030 0.000 2.554 18 C HN 1.204 nan 8.230 nan 0.000 0.566 19 G N 0.536 109.394 108.800 0.095 0.000 2.663 19 G HA2 -0.005 3.955 3.960 -0.000 0.000 0.686 19 G HA3 -0.005 3.955 3.960 -0.000 0.000 0.686 19 G C -0.860 174.078 174.900 0.063 0.000 1.288 19 G CA -0.698 44.443 45.100 0.068 0.000 0.836 19 G HN 0.160 nan 8.290 nan 0.000 0.584 20 V N 0.791 120.731 119.914 0.044 0.000 2.530 20 V HA 0.532 4.652 4.120 -0.000 0.000 0.282 20 V C 1.195 177.303 176.094 0.023 0.000 1.048 20 V CA 0.268 62.589 62.300 0.034 0.000 0.997 20 V CB 0.911 32.745 31.823 0.019 0.000 0.987 20 V HN 1.612 nan 8.190 nan 0.000 0.477 21 V N 2.367 122.294 119.914 0.022 0.000 2.815 21 V HA 1.008 5.128 4.120 -0.000 0.000 0.314 21 V C -0.139 175.941 176.094 -0.023 0.000 1.064 21 V CA -0.392 61.914 62.300 0.010 0.000 0.952 21 V CB 1.971 33.815 31.823 0.035 0.000 1.020 21 V HN 0.924 nan 8.190 nan 0.000 0.439 22 T N -0.370 114.158 114.554 -0.043 0.000 2.896 22 T HA 0.930 5.280 4.350 -0.000 0.000 0.297 22 T C -0.140 174.495 174.700 -0.109 0.000 1.108 22 T CA -0.173 61.875 62.100 -0.087 0.000 1.004 22 T CB 1.658 70.480 68.868 -0.076 0.000 1.159 22 T HN 1.727 nan 8.240 nan 0.000 0.499 23 G N 0.508 109.205 108.800 -0.171 0.000 2.690 23 G HA2 0.726 4.686 3.960 -0.000 0.000 0.293 23 G HA3 0.726 4.686 3.960 -0.000 0.000 0.293 23 G C -1.659 173.124 174.900 -0.195 0.000 1.399 23 G CA -0.970 44.027 45.100 -0.172 0.000 0.890 23 G HN 1.060 nan 8.290 nan 0.000 0.485 24 E N -0.922 119.191 120.200 -0.145 0.000 2.416 24 E HA 0.657 5.007 4.350 -0.000 0.000 0.280 24 E C -1.382 175.166 176.600 -0.086 0.000 1.055 24 E CA -1.112 55.207 56.400 -0.134 0.000 0.825 24 E CB 1.594 31.225 29.700 -0.114 0.000 1.312 24 E HN 1.454 nan 8.360 nan 0.000 0.452 25 A N 1.442 124.219 122.820 -0.072 0.000 2.539 25 A HA 0.749 5.069 4.320 -0.000 0.000 0.296 25 A C -1.276 176.295 177.584 -0.021 0.000 1.073 25 A CA -0.807 51.210 52.037 -0.033 0.000 0.700 25 A CB 1.295 20.287 19.000 -0.013 0.000 1.296 25 A HN 0.522 nan 8.150 nan 0.000 0.405 26 I N 1.341 121.907 120.570 -0.006 0.000 2.433 26 I HA 0.322 4.492 4.170 -0.000 0.000 0.292 26 I C -1.168 174.962 176.117 0.021 0.000 1.001 26 I CA -0.668 60.632 61.300 0.000 0.000 1.119 26 I CB 1.809 39.803 38.000 -0.009 0.000 1.289 26 I HN 0.489 nan 8.210 nan 0.000 0.438 27 L N 5.868 127.109 121.223 0.029 0.000 2.265 27 L HA 0.467 4.807 4.340 -0.000 0.000 0.288 27 L C 0.817 177.714 176.870 0.045 0.000 1.058 27 L CA 0.156 55.027 54.840 0.052 0.000 0.809 27 L CB 1.145 43.233 42.059 0.050 0.000 1.179 27 L HN 0.615 nan 8.230 nan 0.000 0.429 28 G N 1.597 110.438 108.800 0.067 0.000 2.572 28 G HA2 0.395 4.355 3.960 -0.000 0.000 0.261 28 G HA3 0.395 4.355 3.960 -0.000 0.000 0.261 28 G C 0.952 175.905 174.900 0.088 0.000 1.197 28 G CA 0.036 45.171 45.100 0.059 0.000 0.870 28 G HN 0.849 nan 8.290 nan 0.000 0.548 29 A N 0.673 123.527 122.820 0.057 0.000 1.986 29 A HA -0.203 4.116 4.320 -0.000 0.000 0.220 29 A C 2.142 179.818 177.584 0.154 0.000 1.171 29 A CA 2.182 54.262 52.037 0.073 0.000 0.640 29 A CB -0.860 18.149 19.000 0.015 0.000 0.811 29 A HN 0.921 nan 8.150 nan 0.000 0.451 30 N N -0.351 118.429 118.700 0.133 0.000 2.166 30 N HA -0.148 4.592 4.740 -0.000 0.000 0.186 30 N C 1.490 177.131 175.510 0.219 0.000 1.019 30 N CA 1.648 54.784 53.050 0.143 0.000 0.856 30 N CB -0.301 38.251 38.487 0.108 0.000 0.993 30 N HN 0.348 nan 8.380 nan 0.000 0.426 31 I N 0.032 120.773 120.570 0.286 0.000 2.252 31 I HA -0.165 4.005 4.170 -0.000 0.000 0.245 31 I C 2.054 178.503 176.117 0.553 0.000 1.102 31 I CA 0.992 62.574 61.300 0.470 0.000 1.385 31 I CB -1.301 36.921 38.000 0.370 0.000 1.064 31 I HN 0.170 nan 8.210 nan 0.000 0.414 32 F N 2.296 122.385 119.950 0.231 0.000 2.046 32 F HA -0.255 4.272 4.527 -0.000 0.000 0.297 32 F C 2.882 178.827 175.800 0.242 0.000 1.123 32 F CA 1.819 59.922 58.000 0.171 0.000 1.199 32 F CB -0.236 38.721 39.000 -0.071 0.000 0.972 32 F HN -0.066 nan 8.300 nan 0.000 0.474 33 R N 0.031 120.765 120.500 0.390 0.000 2.103 33 R HA -0.200 4.140 4.340 -0.000 0.000 0.242 33 R C 1.661 177.999 176.300 0.065 0.000 1.142 33 R CA 1.823 58.052 56.100 0.215 0.000 0.960 33 R CB -0.681 29.705 30.300 0.143 0.000 0.858 33 R HN 0.339 nan 8.270 nan 0.000 0.439 34 D N -1.090 119.316 120.400 0.011 0.000 2.317 34 D HA -0.053 4.587 4.640 -0.000 0.000 0.211 34 D C 1.066 177.005 176.300 -0.602 0.000 0.966 34 D CA 1.092 54.898 54.000 -0.325 0.000 0.876 34 D CB 0.156 40.671 40.800 -0.475 0.000 0.927 34 D HN 0.222 nan 8.370 nan 0.000 0.519 35 F N -2.226 117.760 119.950 0.059 0.000 2.784 35 F HA 0.213 4.740 4.527 -0.000 0.000 0.316 35 F C 1.324 176.960 175.800 -0.273 0.000 1.026 35 F CA -0.244 57.709 58.000 -0.078 0.000 1.188 35 F CB 0.361 39.309 39.000 -0.087 0.000 0.999 35 F HN -0.190 nan 8.300 nan 0.000 0.605 36 F N -0.164 119.659 119.950 -0.211 0.000 2.514 36 F HA 0.342 4.869 4.527 -0.000 0.000 0.281 36 F C 2.330 177.857 175.800 -0.455 0.000 1.060 36 F CA 0.715 58.395 58.000 -0.533 0.000 1.397 36 F CB -0.967 37.255 39.000 -1.297 0.000 1.129 36 F HN -0.125 nan 8.300 nan 0.000 0.620 37 A N 0.272 122.995 122.820 -0.162 0.000 2.019 37 A HA 0.005 4.325 4.320 -0.000 0.000 0.219 37 A C 2.355 179.948 177.584 0.015 0.000 1.164 37 A CA 1.692 53.743 52.037 0.023 0.000 0.644 37 A CB -1.466 17.631 19.000 0.161 0.000 0.805 37 A HN 0.372 nan 8.150 nan 0.000 0.449 38 G N -0.902 107.886 108.800 -0.020 0.000 2.920 38 G HA2 0.295 4.255 3.960 -0.000 0.000 0.208 38 G HA3 0.295 4.255 3.960 -0.000 0.000 0.208 38 G C 0.473 175.364 174.900 -0.016 0.000 1.159 38 G CA -0.266 44.825 45.100 -0.015 0.000 0.784 38 G HN 0.425 nan 8.290 nan 0.000 0.535 39 I N 1.081 121.635 120.570 -0.028 0.000 2.648 39 I HA 0.154 4.324 4.170 -0.000 0.000 0.284 39 I C 0.607 176.720 176.117 -0.008 0.000 1.153 39 I CA 0.284 61.571 61.300 -0.022 0.000 1.426 39 I CB 0.693 38.661 38.000 -0.053 0.000 1.381 39 I HN -0.022 nan 8.210 nan 0.000 0.571 40 R N 5.129 125.629 120.500 -0.001 0.000 2.740 40 R HA 0.392 4.732 4.340 -0.000 0.000 0.282 40 R C -0.629 175.674 176.300 0.005 0.000 0.969 40 R CA -0.774 55.327 56.100 0.002 0.000 0.918 40 R CB 1.642 31.943 30.300 0.002 0.000 1.175 40 R HN 0.718 nan 8.270 nan 0.000 0.464 41 D N 0.309 120.712 120.400 0.005 0.000 3.369 41 D HA -0.244 4.396 4.640 -0.000 0.000 0.217 41 D C -0.291 176.014 176.300 0.008 0.000 1.532 41 D CA 1.104 55.107 54.000 0.006 0.000 1.126 41 D CB -0.315 40.489 40.800 0.006 0.000 0.683 41 D HN 0.387 nan 8.370 nan 0.000 0.827 42 I N 0.858 121.435 120.570 0.012 0.000 2.362 42 I HA 0.374 4.544 4.170 -0.000 0.000 0.289 42 I C -0.206 175.930 176.117 0.032 0.000 0.994 42 I CA -0.701 60.609 61.300 0.017 0.000 1.158 42 I CB 1.773 39.782 38.000 0.014 0.000 1.315 42 I HN 0.020 nan 8.210 nan 0.000 0.451 43 V N 5.471 125.420 119.914 0.059 0.000 2.407 43 V HA 0.555 4.675 4.120 -0.000 0.000 0.291 43 V C 0.595 176.792 176.094 0.172 0.000 1.018 43 V CA -0.531 61.832 62.300 0.106 0.000 0.842 43 V CB 1.535 33.448 31.823 0.151 0.000 0.996 43 V HN 0.878 nan 8.190 nan 0.000 0.426 44 G N 2.591 111.441 108.800 0.084 0.000 2.504 44 G HA2 0.486 4.446 3.960 -0.000 0.000 0.288 44 G HA3 0.486 4.446 3.960 -0.000 0.000 0.288 44 G C 1.056 175.933 174.900 -0.038 0.000 1.182 44 G CA 0.129 45.268 45.100 0.066 0.000 0.894 44 G HN 0.912 nan 8.290 nan 0.000 0.521 45 G N -0.121 108.648 108.800 -0.051 0.000 2.422 45 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.218 45 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.218 45 G C 1.785 176.556 174.900 -0.215 0.000 1.146 45 G CA 0.658 45.626 45.100 -0.221 0.000 0.769 45 G HN 0.586 nan 8.290 nan 0.000 0.547 46 R N 0.314 120.744 120.500 -0.117 0.000 2.117 46 R HA -0.097 4.243 4.340 -0.000 0.000 0.243 46 R C 2.595 178.824 176.300 -0.118 0.000 1.143 46 R CA 1.942 57.984 56.100 -0.098 0.000 0.968 46 R CB -0.051 30.214 30.300 -0.057 0.000 0.863 46 R HN 0.468 nan 8.270 nan 0.000 0.444 47 S N -1.492 114.130 115.700 -0.129 0.000 2.524 47 S HA 0.189 4.659 4.470 -0.000 0.000 0.222 47 S C 0.763 175.264 174.600 -0.164 0.000 1.040 47 S CA -0.075 58.056 58.200 -0.115 0.000 0.915 47 S CB 1.209 64.370 63.200 -0.066 0.000 0.831 47 S HN 0.380 nan 8.310 nan 0.000 0.492 48 G N 0.854 109.479 108.800 -0.293 0.000 2.415 48 G HA2 0.535 4.495 3.960 -0.000 0.000 0.269 48 G HA3 0.535 4.495 3.960 -0.000 0.000 0.269 48 G C 0.823 175.453 174.900 -0.450 0.000 1.209 48 G CA -0.099 44.768 45.100 -0.389 0.000 0.835 48 G HN 0.292 nan 8.290 nan 0.000 0.534 49 A N 1.936 124.624 122.820 -0.219 0.000 2.066 49 A HA 0.003 4.323 4.320 -0.000 0.000 0.218 49 A C 1.901 179.340 177.584 -0.243 0.000 1.157 49 A CA 1.629 53.593 52.037 -0.123 0.000 0.670 49 A CB -0.602 18.474 19.000 0.127 0.000 0.804 49 A HN 1.062 nan 8.150 nan 0.000 0.453 50 Y N -0.228 119.891 120.300 -0.302 0.000 2.333 50 Y HA -0.094 4.456 4.550 -0.000 0.000 0.290 50 Y C 1.750 177.413 175.900 -0.394 0.000 1.144 50 Y CA 1.331 59.052 58.100 -0.631 0.000 1.228 50 Y CB -0.681 37.031 38.460 -1.247 0.000 0.985 50 Y HN 0.306 nan 8.280 nan 0.000 0.542 51 E N 2.057 121.796 120.200 -0.768 0.000 2.077 51 E HA -0.214 4.136 4.350 -0.000 0.000 0.193 51 E C 1.953 178.427 176.600 -0.211 0.000 0.989 51 E CA 2.268 58.390 56.400 -0.464 0.000 0.800 51 E CB -0.250 29.136 29.700 -0.524 0.000 0.746 51 E HN 0.739 nan 8.360 nan 0.000 0.452 52 K N 0.193 120.449 120.400 -0.239 0.000 2.209 52 K HA -0.117 4.203 4.320 -0.000 0.000 0.204 52 K C 1.817 178.335 176.600 -0.136 0.000 1.048 52 K CA 1.397 57.583 56.287 -0.168 0.000 0.940 52 K CB -0.112 32.282 32.500 -0.177 0.000 0.729 52 K HN 0.003 nan 8.250 nan 0.000 0.451 53 E N 1.570 121.665 120.200 -0.175 0.000 2.047 53 E HA -0.086 4.264 4.350 -0.000 0.000 0.191 53 E C 2.202 178.857 176.600 0.091 0.000 0.987 53 E CA 0.989 57.348 56.400 -0.069 0.000 0.799 53 E CB -0.333 29.334 29.700 -0.055 0.000 0.752 53 E HN 0.343 nan 8.360 nan 0.000 0.449 54 L N 0.499 121.826 121.223 0.174 0.000 2.046 54 L HA -0.143 4.197 4.340 -0.000 0.000 0.208 54 L C 2.857 179.827 176.870 0.166 0.000 1.077 54 L CA 1.116 56.102 54.840 0.243 0.000 0.747 54 L CB -0.382 41.859 42.059 0.303 0.000 0.896 54 L HN 0.100 nan 8.230 nan 0.000 0.432 55 R N 0.240 120.794 120.500 0.090 0.000 2.083 55 R HA -0.207 4.133 4.340 -0.000 0.000 0.237 55 R C 2.476 178.812 176.300 0.060 0.000 1.137 55 R CA 1.486 57.624 56.100 0.062 0.000 0.951 55 R CB -0.071 30.232 30.300 0.005 0.000 0.851 55 R HN 0.130 nan 8.270 nan 0.000 0.434 56 K N 0.141 120.564 120.400 0.038 0.000 2.026 56 K HA -0.116 4.204 4.320 -0.000 0.000 0.208 56 K C 1.899 178.533 176.600 0.056 0.000 1.048 56 K CA 1.518 57.825 56.287 0.034 0.000 0.929 56 K CB -0.254 32.251 32.500 0.010 0.000 0.713 56 K HN 0.266 nan 8.250 nan 0.000 0.439 57 A N 1.373 124.239 122.820 0.076 0.000 1.908 57 A HA -0.176 4.144 4.320 -0.000 0.000 0.218 57 A C 2.231 179.857 177.584 0.070 0.000 1.181 57 A CA 1.473 53.554 52.037 0.072 0.000 0.627 57 A CB -0.454 18.604 19.000 0.097 0.000 0.818 57 A HN 0.314 nan 8.150 nan 0.000 0.445 58 R N -0.398 120.174 120.500 0.119 0.000 2.091 58 R HA -0.159 4.181 4.340 -0.000 0.000 0.238 58 R C 2.182 178.619 176.300 0.228 0.000 1.136 58 R CA 1.749 57.954 56.100 0.176 0.000 0.959 58 R CB -0.334 30.114 30.300 0.248 0.000 0.856 58 R HN 0.725 nan 8.270 nan 0.000 0.437 59 E N 0.356 120.646 120.200 0.150 0.000 2.051 59 E HA -0.205 4.145 4.350 -0.000 0.000 0.192 59 E C 2.051 178.713 176.600 0.104 0.000 0.991 59 E CA 1.276 57.750 56.400 0.124 0.000 0.799 59 E CB -0.197 29.543 29.700 0.067 0.000 0.748 59 E HN 0.315 nan 8.360 nan 0.000 0.449 60 I N 1.351 121.958 120.570 0.062 0.000 2.163 60 I HA -0.307 3.863 4.170 -0.000 0.000 0.243 60 I C 2.567 178.685 176.117 0.001 0.000 1.085 60 I CA 1.147 62.466 61.300 0.032 0.000 1.347 60 I CB -0.314 37.697 38.000 0.018 0.000 1.044 60 I HN 0.096 nan 8.210 nan 0.000 0.408 61 A N 0.459 123.256 122.820 -0.038 0.000 1.883 61 A HA -0.222 4.098 4.320 -0.000 0.000 0.217 61 A C 2.167 179.614 177.584 -0.229 0.000 1.186 61 A CA 1.609 53.553 52.037 -0.155 0.000 0.624 61 A CB -1.124 17.727 19.000 -0.247 0.000 0.822 61 A HN 0.357 nan 8.150 nan 0.000 0.444 62 F N -0.253 119.589 119.950 -0.180 0.000 2.171 62 F HA -0.126 4.401 4.527 0.000 0.000 0.300 62 F C 2.420 178.114 175.800 -0.178 0.000 1.090 62 F CA 1.703 59.507 58.000 -0.327 0.000 1.293 62 F CB -0.167 38.587 39.000 -0.410 0.000 1.013 62 F HN 0.317 nan 8.300 nan 0.000 0.486 63 E N 0.134 120.402 120.200 0.114 0.000 2.058 63 E HA -0.286 4.064 4.350 -0.000 0.000 0.194 63 E C 2.196 178.845 176.600 0.081 0.000 0.997 63 E CA 1.541 58.011 56.400 0.116 0.000 0.801 63 E CB -0.146 29.603 29.700 0.081 0.000 0.746 63 E HN 0.447 nan 8.360 nan 0.000 0.450 64 E N 0.148 120.360 120.200 0.021 0.000 2.077 64 E HA -0.219 4.131 4.350 -0.000 0.000 0.193 64 E C 2.194 178.796 176.600 0.003 0.000 0.989 64 E CA 0.788 57.188 56.400 0.001 0.000 0.800 64 E CB -0.043 29.636 29.700 -0.035 0.000 0.746 64 E HN 0.154 nan 8.360 nan 0.000 0.452 65 L N 0.583 121.780 121.223 -0.043 0.000 2.012 65 L HA -0.097 4.242 4.340 -0.000 0.000 0.210 65 L C 2.253 179.214 176.870 0.151 0.000 1.073 65 L CA 2.386 57.212 54.840 -0.023 0.000 0.748 65 L CB -0.916 41.021 42.059 -0.203 0.000 0.891 65 L HN 0.238 nan 8.230 nan 0.000 0.431 66 G N -1.215 107.748 108.800 0.271 0.000 2.514 66 G HA2 -0.359 3.600 3.960 -0.000 0.000 0.217 66 G HA3 -0.359 3.600 3.960 -0.000 0.000 0.217 66 G C 1.603 176.618 174.900 0.193 0.000 1.198 66 G CA 1.334 46.679 45.100 0.407 0.000 0.780 66 G HN 0.580 nan 8.290 nan 0.000 0.565 67 S N -0.192 115.585 115.700 0.128 0.000 2.402 67 S HA -0.078 4.392 4.470 -0.000 0.000 0.229 67 S C 2.166 176.801 174.600 0.059 0.000 1.021 67 S CA 1.409 59.656 58.200 0.077 0.000 0.974 67 S CB -0.356 62.878 63.200 0.057 0.000 0.800 67 S HN 0.519 nan 8.310 nan 0.000 0.484 68 Q N 1.189 121.024 119.800 0.059 0.000 2.061 68 Q HA -0.096 4.244 4.340 -0.000 0.000 0.204 68 Q C 2.598 178.628 176.000 0.050 0.000 0.984 68 Q CA 1.625 57.454 55.803 0.044 0.000 0.846 68 Q CB -0.556 28.202 28.738 0.033 0.000 0.902 68 Q HN 0.764 nan 8.270 nan 0.000 0.421 69 A N 0.892 123.758 122.820 0.077 0.000 1.902 69 A HA -0.211 4.109 4.320 -0.000 0.000 0.217 69 A C 1.998 179.606 177.584 0.039 0.000 1.181 69 A CA 1.374 53.452 52.037 0.068 0.000 0.623 69 A CB -0.465 18.597 19.000 0.103 0.000 0.818 69 A HN 0.231 nan 8.150 nan 0.000 0.443 70 R N -0.760 119.765 120.500 0.041 0.000 2.083 70 R HA -0.125 4.214 4.340 -0.000 0.000 0.237 70 R C 2.454 178.764 176.300 0.017 0.000 1.137 70 R CA 1.278 57.390 56.100 0.021 0.000 0.951 70 R CB -0.444 29.871 30.300 0.025 0.000 0.851 70 R HN 0.516 nan 8.270 nan 0.000 0.434 71 A N 0.715 123.549 122.820 0.022 0.000 2.024 71 A HA -0.123 4.197 4.320 -0.000 0.000 0.220 71 A C 1.924 179.516 177.584 0.014 0.000 1.164 71 A CA 1.184 53.231 52.037 0.017 0.000 0.643 71 A CB -0.358 18.653 19.000 0.018 0.000 0.806 71 A HN 0.238 nan 8.150 nan 0.000 0.451 72 L N -1.471 119.762 121.223 0.016 0.000 2.591 72 L HA 0.219 4.559 4.340 -0.000 0.000 0.228 72 L C 1.702 178.576 176.870 0.007 0.000 1.133 72 L CA 0.521 55.369 54.840 0.014 0.000 0.880 72 L CB -0.136 41.935 42.059 0.020 0.000 1.033 72 L HN 0.558 nan 8.230 nan 0.000 0.450 73 G N -0.178 108.623 108.800 0.003 0.000 2.176 73 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.253 73 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.253 73 G C 0.403 175.294 174.900 -0.014 0.000 0.979 73 G CA -0.016 45.081 45.100 -0.005 0.000 0.641 73 G HN 0.496 nan 8.290 nan 0.000 0.530 74 A N 0.371 123.184 122.820 -0.012 0.000 2.371 74 A HA 0.610 4.930 4.320 -0.000 0.000 0.257 74 A C 0.904 178.464 177.584 -0.040 0.000 1.089 74 A CA 0.794 52.815 52.037 -0.026 0.000 0.794 74 A CB 0.382 19.375 19.000 -0.011 0.000 1.029 74 A HN 0.873 nan 8.150 nan 0.000 0.488 75 D N -0.478 119.886 120.400 -0.060 0.000 2.433 75 D HA 0.484 5.124 4.640 -0.000 0.000 0.211 75 D C 0.057 176.288 176.300 -0.115 0.000 1.114 75 D CA 0.571 54.522 54.000 -0.081 0.000 0.837 75 D CB 0.497 41.253 40.800 -0.073 0.000 0.984 75 D HN 0.681 nan 8.370 nan 0.000 0.505 76 A N -0.128 122.632 122.820 -0.099 0.000 2.604 76 A HA 0.602 4.922 4.320 -0.000 0.000 0.295 76 A C -1.732 175.838 177.584 -0.023 0.000 1.067 76 A CA -0.803 51.169 52.037 -0.108 0.000 0.683 76 A CB 1.763 20.707 19.000 -0.093 0.000 1.281 76 A HN 0.086 nan 8.150 nan 0.000 0.407 77 V N 2.057 122.003 119.914 0.053 0.000 2.407 77 V HA 0.597 4.717 4.120 -0.000 0.000 0.291 77 V C 0.225 176.428 176.094 0.182 0.000 1.018 77 V CA -0.323 62.083 62.300 0.176 0.000 0.842 77 V CB 1.007 33.055 31.823 0.374 0.000 0.996 77 V HN 1.326 nan 8.190 nan 0.000 0.426 78 V N 1.559 121.546 119.914 0.121 0.000 3.234 78 V HA 1.007 5.127 4.120 -0.000 0.000 0.317 78 V C 1.032 177.194 176.094 0.114 0.000 1.147 78 V CA -0.144 62.223 62.300 0.111 0.000 1.037 78 V CB 1.233 33.103 31.823 0.078 0.000 1.148 78 V HN 1.528 nan 8.190 nan 0.000 0.455 79 G N 0.744 109.604 108.800 0.100 0.000 2.341 79 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.292 79 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.292 79 G C -0.083 174.862 174.900 0.075 0.000 1.021 79 G CA 0.707 45.857 45.100 0.084 0.000 0.905 79 G HN 0.894 nan 8.290 nan 0.000 0.508 80 I N 0.146 120.771 120.570 0.092 0.000 2.575 80 I HA 0.237 4.407 4.170 -0.000 0.000 0.285 80 I C 0.170 176.316 176.117 0.048 0.000 1.085 80 I CA 0.013 61.359 61.300 0.076 0.000 1.403 80 I CB 0.846 38.929 38.000 0.140 0.000 1.409 80 I HN 0.055 nan 8.210 nan 0.000 0.557 81 D N 6.530 126.929 120.400 -0.000 0.000 2.646 81 D HA 0.517 5.157 4.640 -0.000 0.000 0.245 81 D C -0.873 175.380 176.300 -0.079 0.000 1.099 81 D CA -0.360 53.630 54.000 -0.016 0.000 0.849 81 D CB 2.310 43.096 40.800 -0.024 0.000 1.448 81 D HN 0.220 nan 8.370 nan 0.000 0.489 82 I N 2.145 122.676 120.570 -0.065 0.000 2.378 82 I HA 0.305 4.475 4.170 -0.000 0.000 0.291 82 I C -0.417 175.593 176.117 -0.179 0.000 0.992 82 I CA -0.721 60.477 61.300 -0.171 0.000 1.154 82 I CB 1.830 39.756 38.000 -0.124 0.000 1.315 82 I HN 0.021 nan 8.210 nan 0.000 0.448 83 D N 4.914 125.141 120.400 -0.289 0.000 2.619 83 D HA 0.408 5.048 4.640 -0.000 0.000 0.241 83 D C -1.289 174.783 176.300 -0.379 0.000 1.087 83 D CA -0.308 53.576 54.000 -0.193 0.000 0.851 83 D CB 2.280 43.026 40.800 -0.090 0.000 1.474 83 D HN 0.225 nan 8.370 nan 0.000 0.478 84 Y N 0.577 120.875 120.300 -0.003 0.000 2.335 84 Y HA 0.345 4.895 4.550 -0.000 0.000 0.338 84 Y C 0.537 176.430 175.900 -0.011 0.000 0.977 84 Y CA -0.575 57.524 58.100 -0.002 0.000 1.114 84 Y CB 1.683 40.155 38.460 0.020 0.000 1.182 84 Y HN -0.013 nan 8.280 nan 0.000 0.463 85 E N 1.655 121.907 120.200 0.087 0.000 2.218 85 E HA 0.146 4.496 4.350 -0.000 0.000 0.263 85 E C -0.832 175.777 176.600 0.015 0.000 0.879 85 E CA -0.548 55.876 56.400 0.039 0.000 0.762 85 E CB 2.319 32.019 29.700 -0.001 0.000 1.166 85 E HN 0.554 nan 8.360 nan 0.000 0.415 86 T N 2.005 116.558 114.554 -0.001 0.000 2.834 86 T HA 0.334 4.684 4.350 -0.000 0.000 0.298 86 T C 0.045 174.705 174.700 -0.066 0.000 0.966 86 T CA -0.384 61.685 62.100 -0.052 0.000 1.141 86 T CB -0.083 68.744 68.868 -0.069 0.000 0.905 86 T HN 0.295 nan 8.240 nan 0.000 0.535 87 V N 2.561 122.423 119.914 -0.086 0.000 3.074 87 V HA 1.059 5.179 4.120 -0.000 0.000 0.314 87 V C 0.363 176.397 176.094 -0.099 0.000 1.117 87 V CA 0.116 62.370 62.300 -0.076 0.000 1.014 87 V CB 1.046 32.835 31.823 -0.056 0.000 1.057 87 V HN 1.480 nan 8.190 nan 0.000 0.438 88 G N 2.138 110.891 108.800 -0.079 0.000 2.661 88 G HA2 -0.052 3.908 3.960 -0.000 0.000 0.685 88 G HA3 -0.052 3.908 3.960 -0.000 0.000 0.685 88 G C 0.199 175.048 174.900 -0.084 0.000 1.298 88 G CA 0.220 45.272 45.100 -0.080 0.000 0.855 88 G HN 1.592 nan 8.290 nan 0.000 0.560 89 Q N 0.020 119.776 119.800 -0.073 0.000 2.170 89 Q HA -0.074 4.266 4.340 -0.000 0.000 0.203 89 Q C 1.152 177.106 176.000 -0.077 0.000 0.976 89 Q CA 2.011 57.776 55.803 -0.063 0.000 0.858 89 Q CB -0.168 28.541 28.738 -0.049 0.000 0.907 89 Q HN 0.604 nan 8.270 nan 0.000 0.433 90 N N 0.145 118.780 118.700 -0.108 0.000 2.282 90 N HA 0.186 4.926 4.740 -0.000 0.000 0.240 90 N C 0.146 175.535 175.510 -0.201 0.000 1.182 90 N CA 0.564 53.539 53.050 -0.125 0.000 0.874 90 N CB 1.134 39.556 38.487 -0.108 0.000 1.126 90 N HN 0.438 nan 8.380 nan 0.000 0.516 91 G N 0.896 109.576 108.800 -0.200 0.000 2.402 91 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.300 91 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.300 91 G C 0.077 174.655 174.900 -0.536 0.000 0.987 91 G CA 0.979 45.920 45.100 -0.264 0.000 0.881 91 G HN 0.332 nan 8.290 nan 0.000 0.512 97 S N 3.247 118.764 115.700 -0.305 0.000 2.500 97 S HA 0.954 5.424 4.470 -0.000 0.000 0.301 97 S C -0.841 173.569 174.600 -0.316 0.000 1.092 97 S CA -0.866 57.181 58.200 -0.255 0.000 1.030 97 S CB 2.239 65.334 63.200 -0.176 0.000 1.031 97 S HN 0.778 nan 8.310 nan 0.000 0.483 98 V N 2.166 121.873 119.914 -0.346 0.000 2.604 98 V HA 0.879 4.999 4.120 -0.000 0.000 0.305 98 V C -0.056 175.873 176.094 -0.276 0.000 1.043 98 V CA -0.633 61.424 62.300 -0.405 0.000 0.888 98 V CB 1.499 32.840 31.823 -0.803 0.000 0.995 98 V HN 1.171 nan 8.190 nan 0.000 0.429 99 S N 1.802 117.387 115.700 -0.192 0.000 2.627 99 S HA 1.036 5.506 4.470 -0.000 0.000 0.283 99 S C -0.302 174.262 174.600 -0.060 0.000 1.127 99 S CA -0.165 57.969 58.200 -0.110 0.000 0.863 99 S CB 2.360 65.516 63.200 -0.074 0.000 1.121 99 S HN 1.631 nan 8.310 nan 0.000 0.479 100 G N -0.153 108.641 108.800 -0.010 0.000 2.430 100 G HA2 0.554 4.514 3.960 -0.000 0.000 0.300 100 G HA3 0.554 4.514 3.960 -0.000 0.000 0.300 100 G C -1.701 173.235 174.900 0.061 0.000 1.330 100 G CA -0.624 44.502 45.100 0.042 0.000 0.813 100 G HN 0.826 nan 8.290 nan 0.000 0.487 101 T N 0.857 115.465 114.554 0.090 0.000 2.786 101 T HA 0.667 5.017 4.350 -0.000 0.000 0.283 101 T C 0.362 175.119 174.700 0.096 0.000 0.992 101 T CA 0.296 62.459 62.100 0.105 0.000 0.954 101 T CB 1.310 70.270 68.868 0.153 0.000 0.934 101 T HN 1.170 nan 8.240 nan 0.000 0.440 102 A N 3.256 126.124 122.820 0.079 0.000 2.409 102 A HA 0.674 4.994 4.320 -0.000 0.000 0.262 102 A C 0.342 177.929 177.584 0.005 0.000 1.113 102 A CA -0.452 51.615 52.037 0.050 0.000 0.790 102 A CB -0.101 18.928 19.000 0.049 0.000 1.046 102 A HN 0.979 nan 8.150 nan 0.000 0.496 103 V N -0.055 119.829 119.914 -0.051 0.000 3.007 103 V HA 0.680 4.800 4.120 -0.000 0.000 0.311 103 V C -0.694 175.325 176.094 -0.125 0.000 1.120 103 V CA -1.244 60.965 62.300 -0.152 0.000 0.980 103 V CB 1.762 33.415 31.823 -0.283 0.000 1.033 103 V HN 0.803 nan 8.190 nan 0.000 0.429 104 K N 2.016 122.330 120.400 -0.144 0.000 2.156 104 K HA 0.721 5.041 4.320 -0.000 0.000 0.271 104 K C -0.074 176.452 176.600 -0.124 0.000 0.995 104 K CA -0.223 55.999 56.287 -0.107 0.000 0.890 104 K CB 1.847 34.302 32.500 -0.076 0.000 1.073 104 K HN 1.077 nan 8.250 nan 0.000 0.454 105 T N -0.492 114.006 114.554 -0.094 0.000 2.930 105 T HA 0.489 4.839 4.350 -0.000 0.000 0.290 105 T C -0.544 174.121 174.700 -0.059 0.000 1.052 105 T CA -1.095 60.954 62.100 -0.085 0.000 1.017 105 T CB 1.831 70.652 68.868 -0.078 0.000 1.137 105 T HN 0.456 nan 8.240 nan 0.000 0.511 106 R N 1.164 121.635 120.500 -0.048 0.000 2.502 106 R HA 0.299 4.639 4.340 -0.000 0.000 0.298 106 R C -0.624 175.659 176.300 -0.028 0.000 1.018 106 R CA -0.796 55.284 56.100 -0.035 0.000 0.899 106 R CB 1.381 31.664 30.300 -0.028 0.000 1.181 106 R HN 0.619 nan 8.270 nan 0.000 0.444 107 R N 2.871 123.355 120.500 -0.026 0.000 2.494 107 R HA -0.078 4.262 4.340 -0.000 0.000 0.291 107 R C 0.369 176.659 176.300 -0.015 0.000 0.953 107 R CA 0.779 56.867 56.100 -0.021 0.000 1.098 107 R CB -0.041 30.247 30.300 -0.020 0.000 0.911 107 R HN 0.755 nan 8.270 nan 0.000 0.407 108 N N 2.593 121.285 118.700 -0.012 0.000 2.453 108 N HA -0.082 4.658 4.740 -0.000 0.000 0.183 108 N C 0.222 175.728 175.510 -0.007 0.000 1.041 108 N CA 0.574 53.619 53.050 -0.008 0.000 0.900 108 N CB 0.175 38.659 38.487 -0.005 0.000 0.961 108 N HN 0.430 nan 8.380 nan 0.000 0.443 109 I N 0.000 120.565 120.570 -0.008 0.000 2.984 109 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 109 I CA 0.000 61.296 61.300 -0.007 0.000 1.566 109 I CB 0.000 37.996 38.000 -0.007 0.000 1.214 109 I HN 0.000 nan 8.210 nan 0.000 0.494