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 1rpu_1_A DATA FIRST_RESID 8 DATA SEQUENCE NDTREQANGE RWDGGSGGIT SPFKLPDESP SWTEWRLYND EXXXXXXNPL DATA SEQUENCE GFKESWGFGK VVFKRYLRYD RTEASLHRVL GSWTGDSVNY AASRFLGANQ DATA SEQUENCE VGCTYSIRFR GVSVTISGGS RTLQHLCEMA IRSKQELLQL TPVEV 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 8 N HA 0.000 nan 4.740 nan 0.000 0.220 8 N C 0.000 175.500 175.510 -0.016 0.000 1.280 8 N CA 0.000 nan 53.050 nan 0.000 0.885 8 N CB 0.000 nan 38.487 nan 0.000 1.341 9 D N -0.596 119.803 120.400 -0.001 0.000 2.077 9 D HA -0.087 4.553 4.640 0.000 0.000 0.193 9 D C 1.753 178.057 176.300 0.007 0.000 0.989 9 D CA 3.267 57.271 54.000 0.008 0.000 0.831 9 D CB -0.242 40.570 40.800 0.020 0.000 0.979 9 D HN 0.583 nan 8.370 nan 0.000 0.449 10 T N -0.306 114.259 114.554 0.019 0.000 2.881 10 T HA -0.146 4.204 4.350 0.000 0.000 0.270 10 T C 1.888 176.541 174.700 -0.079 0.000 1.068 10 T CA 1.119 63.234 62.100 0.025 0.000 1.131 10 T CB -0.292 68.633 68.868 0.096 0.000 0.871 10 T HN 0.196 nan 8.240 nan 0.000 0.479 11 R N 1.123 121.568 120.500 -0.091 0.000 2.075 11 R HA -0.083 4.257 4.340 0.000 0.000 0.232 11 R C 2.128 178.348 176.300 -0.134 0.000 1.126 11 R CA 1.504 57.515 56.100 -0.148 0.000 0.963 11 R CB -0.050 30.189 30.300 -0.102 0.000 0.858 11 R HN 0.458 nan 8.270 nan 0.000 0.435 12 E N 0.127 120.286 120.200 -0.070 0.000 2.106 12 E HA -0.198 4.152 4.350 0.000 0.000 0.192 12 E C 2.193 178.773 176.600 -0.033 0.000 0.984 12 E CA 1.260 57.636 56.400 -0.040 0.000 0.806 12 E CB 0.035 29.729 29.700 -0.011 0.000 0.750 12 E HN 0.479 nan 8.360 nan 0.000 0.458 13 Q N 0.485 120.267 119.800 -0.030 0.000 1.993 13 Q HA -0.148 4.192 4.340 0.000 0.000 0.202 13 Q C 2.373 178.344 176.000 -0.048 0.000 0.984 13 Q CA 1.404 57.208 55.803 0.003 0.000 0.837 13 Q CB -0.270 28.495 28.738 0.046 0.000 0.902 13 Q HN 0.264 nan 8.270 nan 0.000 0.423 14 A N 1.228 123.922 122.820 -0.211 0.000 1.986 14 A HA -0.296 4.024 4.320 0.000 0.000 0.220 14 A C 1.754 179.119 177.584 -0.364 0.000 1.171 14 A CA 1.978 53.690 52.037 -0.541 0.000 0.640 14 A CB -0.879 17.363 19.000 -1.262 0.000 0.811 14 A HN 0.481 nan 8.150 nan 0.000 0.451 15 N N -0.563 118.005 118.700 -0.221 0.000 2.106 15 N HA -0.029 4.711 4.740 0.000 0.000 0.188 15 N C 1.719 177.216 175.510 -0.022 0.000 1.029 15 N CA 1.686 54.670 53.050 -0.110 0.000 0.848 15 N CB -0.467 37.993 38.487 -0.045 0.000 1.007 15 N HN 0.277 nan 8.380 nan 0.000 0.423 16 G N 0.107 108.938 108.800 0.051 0.000 2.534 16 G HA2 -0.192 3.768 3.960 0.000 0.000 0.217 16 G HA3 -0.192 3.768 3.960 0.000 0.000 0.217 16 G C 1.254 176.222 174.900 0.113 0.000 1.128 16 G CA 0.153 45.360 45.100 0.178 0.000 0.784 16 G HN 0.368 nan 8.290 nan 0.000 0.542 17 E N 1.292 121.529 120.200 0.061 0.000 2.171 17 E HA -0.214 4.136 4.350 0.000 0.000 0.197 17 E C 2.312 178.917 176.600 0.008 0.000 0.997 17 E CA 0.804 57.272 56.400 0.112 0.000 0.810 17 E CB -0.250 29.603 29.700 0.255 0.000 0.738 17 E HN 0.524 nan 8.360 nan 0.000 0.467 18 R N -0.593 119.777 120.500 -0.217 0.000 2.200 18 R HA -0.159 4.181 4.340 0.000 0.000 0.234 18 R C 0.774 176.691 176.300 -0.639 0.000 1.127 18 R CA 1.712 57.470 56.100 -0.571 0.000 0.989 18 R CB -0.214 29.462 30.300 -1.039 0.000 0.869 18 R HN 0.184 nan 8.270 nan 0.000 0.459 19 W N -0.402 120.938 121.300 0.067 0.000 2.926 19 W HA 0.275 4.935 4.660 0.000 0.000 0.419 19 W C 0.126 176.678 176.519 0.054 0.000 0.993 19 W CA -0.875 56.499 57.345 0.048 0.000 2.025 19 W CB 0.626 30.104 29.460 0.030 0.000 1.152 19 W HN -0.067 nan 8.180 nan 0.000 0.659 20 D N 0.173 120.686 120.400 0.188 0.000 2.340 20 D HA 0.096 4.736 4.640 0.000 0.000 0.220 20 D C 2.053 178.428 176.300 0.125 0.000 1.039 20 D CA 1.240 55.331 54.000 0.151 0.000 0.866 20 D CB -0.178 40.699 40.800 0.129 0.000 0.913 20 D HN 0.186 nan 8.370 nan 0.000 0.523 21 G N 0.969 109.843 108.800 0.123 0.000 2.685 21 G HA2 -0.396 3.565 3.960 0.000 0.000 0.329 21 G HA3 -0.396 3.565 3.960 0.000 0.000 0.329 21 G C 1.265 176.213 174.900 0.081 0.000 1.271 21 G CA 0.859 46.018 45.100 0.099 0.000 1.003 21 G HN 0.428 nan 8.290 nan 0.000 0.549 22 G N 0.273 109.117 108.800 0.072 0.000 2.496 22 G HA2 0.292 4.252 3.960 0.000 0.000 0.214 22 G HA3 0.292 4.252 3.960 0.000 0.000 0.214 22 G C 1.605 176.543 174.900 0.063 0.000 1.234 22 G CA 2.633 47.770 45.100 0.062 0.000 0.807 22 G HN 1.988 nan 8.290 nan 0.000 0.543 23 S N -0.329 115.408 115.700 0.063 0.000 2.658 23 S HA 0.481 4.951 4.470 0.000 0.000 0.249 23 S C 0.445 175.090 174.600 0.074 0.000 1.363 23 S CA 0.358 58.595 58.200 0.062 0.000 0.964 23 S CB 0.334 63.569 63.200 0.058 0.000 0.973 23 S HN 1.906 nan 8.310 nan 0.000 0.588 24 G N -1.904 106.940 108.800 0.074 0.000 2.375 24 G HA2 0.459 4.419 3.960 0.000 0.000 0.663 24 G HA3 0.459 4.419 3.960 0.000 0.000 0.663 24 G C -0.007 174.942 174.900 0.082 0.000 1.391 24 G CA -0.139 45.014 45.100 0.088 0.000 0.949 24 G HN 1.486 nan 8.290 nan 0.000 0.646 25 G N -0.834 108.022 108.800 0.093 0.000 2.663 25 G HA2 0.448 4.408 3.960 0.000 0.000 0.200 25 G HA3 0.448 4.408 3.960 0.000 0.000 0.200 25 G C 0.799 175.763 174.900 0.106 0.000 1.114 25 G CA 0.526 45.677 45.100 0.085 0.000 0.861 25 G HN 1.269 nan 8.290 nan 0.000 0.702 26 I N 3.423 124.080 120.570 0.145 0.000 2.587 26 I HA 0.220 4.390 4.170 0.000 0.000 0.284 26 I C 0.171 176.421 176.117 0.222 0.000 1.134 26 I CA -0.148 61.274 61.300 0.204 0.000 1.410 26 I CB 0.713 38.880 38.000 0.278 0.000 1.392 26 I HN -0.059 nan 8.210 nan 0.000 0.545 27 T N 6.064 120.726 114.554 0.179 0.000 2.933 27 T HA 0.033 4.383 4.350 0.000 0.000 0.306 27 T C 0.003 174.782 174.700 0.132 0.000 1.045 27 T CA 0.124 62.299 62.100 0.125 0.000 1.143 27 T CB 0.454 69.309 68.868 -0.021 0.000 1.003 27 T HN 0.708 nan 8.240 nan 0.000 0.540 28 S N 2.520 118.203 115.700 -0.027 0.000 2.570 28 S HA 0.555 5.025 4.470 0.000 0.000 0.286 28 S C -2.140 172.243 174.600 -0.363 0.000 1.099 28 S CA -1.746 56.255 58.200 -0.331 0.000 0.913 28 S CB 1.695 64.850 63.200 -0.075 0.000 1.085 28 S HN 0.331 nan 8.310 nan 0.000 0.480 29 P HA 0.198 nan 4.420 nan 0.000 0.227 29 P C -0.361 176.713 177.300 -0.376 0.000 1.161 29 P CA 0.532 63.295 63.100 -0.561 0.000 0.788 29 P CB -0.011 31.205 31.700 -0.807 0.000 0.822 30 F N 0.233 120.174 119.950 -0.015 0.000 2.375 30 F HA 0.256 4.783 4.527 0.000 0.000 0.333 30 F C 1.688 177.535 175.800 0.078 0.000 1.104 30 F CA -0.371 57.700 58.000 0.118 0.000 1.149 30 F CB 1.117 40.199 39.000 0.136 0.000 1.190 30 F HN -0.357 nan 8.300 nan 0.000 0.533 31 K N 3.106 123.699 120.400 0.322 0.000 2.413 31 K HA 0.366 4.686 4.320 0.000 0.000 0.204 31 K C -0.733 175.946 176.600 0.131 0.000 1.041 31 K CA 0.151 56.539 56.287 0.167 0.000 1.082 31 K CB 0.737 33.304 32.500 0.111 0.000 0.871 31 K HN 0.478 nan 8.250 nan 0.000 0.535 32 L N 2.761 124.074 121.223 0.150 0.000 2.436 32 L HA 0.403 4.743 4.340 0.000 0.000 0.268 32 L C -2.500 174.395 176.870 0.041 0.000 0.974 32 L CA -2.228 52.657 54.840 0.074 0.000 0.826 32 L CB 2.288 44.376 42.059 0.048 0.000 1.291 32 L HN -0.121 nan 8.230 nan 0.000 0.406 33 P HA -0.021 nan 4.420 nan 0.000 0.269 33 P C -0.816 176.462 177.300 -0.037 0.000 1.215 33 P CA -0.161 62.947 63.100 0.013 0.000 0.780 33 P CB 0.931 32.653 31.700 0.037 0.000 0.898 34 D N 0.551 120.909 120.400 -0.070 0.000 2.390 34 D HA -0.041 4.599 4.640 0.000 0.000 0.236 34 D C 0.179 176.477 176.300 -0.004 0.000 1.189 34 D CA 0.471 54.408 54.000 -0.105 0.000 0.887 34 D CB 0.355 41.039 40.800 -0.194 0.000 1.198 34 D HN 0.325 nan 8.370 nan 0.000 0.444 35 E N 0.456 120.679 120.200 0.038 0.000 3.191 35 E HA 0.140 4.490 4.350 0.000 0.000 0.192 35 E C -0.829 175.863 176.600 0.154 0.000 0.972 35 E CA -0.333 56.126 56.400 0.099 0.000 1.266 35 E CB 0.766 30.511 29.700 0.075 0.000 1.076 35 E HN 0.254 nan 8.360 nan 0.000 0.462 36 S N 3.957 119.732 115.700 0.126 0.000 2.546 36 S HA 0.081 4.551 4.470 0.000 0.000 0.290 36 S C -1.652 172.938 174.600 -0.017 0.000 1.290 36 S CA -0.711 57.469 58.200 -0.034 0.000 1.069 36 S CB 0.019 63.301 63.200 0.137 0.000 0.846 36 S HN 0.213 nan 8.310 nan 0.000 0.495 37 P HA 0.166 nan 4.420 nan 0.000 0.274 37 P C -0.177 177.156 177.300 0.055 0.000 1.231 37 P CA -0.543 62.563 63.100 0.010 0.000 0.790 37 P CB 0.652 32.376 31.700 0.041 0.000 0.951 38 S N 1.069 116.824 115.700 0.092 0.000 2.600 38 S HA 0.023 4.493 4.470 0.000 0.000 0.265 38 S C 0.994 175.727 174.600 0.222 0.000 1.325 38 S CA -0.659 57.608 58.200 0.112 0.000 1.002 38 S CB 0.110 63.361 63.200 0.084 0.000 0.921 38 S HN 0.654 nan 8.310 nan 0.000 0.554 39 W N 2.205 123.515 121.300 0.017 0.000 2.325 39 W HA -0.143 4.517 4.660 0.000 0.000 0.299 39 W C 2.026 178.644 176.519 0.165 0.000 1.215 39 W CA 2.105 59.491 57.345 0.068 0.000 1.244 39 W CB -1.705 27.761 29.460 0.010 0.000 1.140 39 W HN 0.792 nan 8.180 nan 0.000 0.523 40 T N 0.171 114.744 114.554 0.032 0.000 2.674 40 T HA -0.300 4.050 4.350 0.000 0.000 0.265 40 T C 1.598 176.311 174.700 0.023 0.000 1.039 40 T CA 1.927 63.956 62.100 -0.118 0.000 1.150 40 T CB -0.592 68.216 68.868 -0.099 0.000 0.864 40 T HN 0.393 nan 8.240 nan 0.000 0.427 41 E N -0.592 119.665 120.200 0.095 0.000 2.204 41 E HA -0.161 4.189 4.350 0.000 0.000 0.195 41 E C 1.840 178.550 176.600 0.184 0.000 0.990 41 E CA 0.735 57.203 56.400 0.113 0.000 0.821 41 E CB -0.127 29.634 29.700 0.100 0.000 0.750 41 E HN 0.646 nan 8.360 nan 0.000 0.477 42 W N 2.278 123.630 121.300 0.087 0.000 2.376 42 W HA -0.190 4.470 4.660 0.000 0.000 0.324 42 W C 2.517 179.140 176.519 0.174 0.000 1.191 42 W CA 2.643 60.073 57.345 0.141 0.000 1.282 42 W CB -0.474 29.101 29.460 0.191 0.000 1.185 42 W HN -0.037 nan 8.180 nan 0.000 0.458 43 R N 0.468 121.119 120.500 0.251 0.000 2.139 43 R HA -0.225 4.115 4.340 0.000 0.000 0.243 43 R C 2.266 178.490 176.300 -0.126 0.000 1.145 43 R CA 1.964 58.044 56.100 -0.033 0.000 0.976 43 R CB -1.606 28.789 30.300 0.158 0.000 0.866 43 R HN 0.445 nan 8.270 nan 0.000 0.449 44 L N 0.133 121.325 121.223 -0.052 0.000 2.141 44 L HA -0.155 4.185 4.340 0.000 0.000 0.209 44 L C 2.384 179.223 176.870 -0.051 0.000 1.094 44 L CA 1.271 56.080 54.840 -0.051 0.000 0.763 44 L CB -0.235 41.813 42.059 -0.018 0.000 0.908 44 L HN 0.191 nan 8.230 nan 0.000 0.437 45 Y N 0.423 120.622 120.300 -0.168 0.000 2.314 45 Y HA -0.068 4.482 4.550 0.000 0.000 0.293 45 Y C 1.295 177.056 175.900 -0.232 0.000 1.129 45 Y CA 0.919 58.920 58.100 -0.165 0.000 1.201 45 Y CB 0.024 38.399 38.460 -0.142 0.000 0.999 45 Y HN 0.206 nan 8.280 nan 0.000 0.541 46 N N 1.737 120.253 118.700 -0.306 0.000 3.259 46 N HA 0.011 4.751 4.740 0.000 0.000 0.308 46 N C -0.554 174.796 175.510 -0.266 0.000 1.334 46 N CA 0.515 53.341 53.050 -0.374 0.000 1.202 46 N CB 0.190 38.311 38.487 -0.609 0.000 1.485 46 N HN 0.505 nan 8.380 nan 0.000 0.549 47 D N -1.105 119.144 120.400 -0.253 0.000 2.204 47 D HA -0.006 4.634 4.640 0.000 0.000 0.337 47 D C 0.521 176.706 176.300 -0.191 0.000 1.054 47 D CA 0.018 53.912 54.000 -0.176 0.000 0.869 47 D CB 1.133 41.850 40.800 -0.137 0.000 1.548 47 D HN 0.375 nan 8.370 nan 0.000 0.530 56 P HA -0.008 nan 4.420 nan 0.000 0.266 56 P C 0.535 178.020 177.300 0.309 0.000 1.186 56 P CA -0.338 62.946 63.100 0.305 0.000 0.767 56 P CB 0.667 32.509 31.700 0.236 0.000 0.820 57 L N 1.457 122.783 121.223 0.172 0.000 2.095 57 L HA 0.227 4.567 4.340 0.000 0.000 0.204 57 L C 1.094 178.069 176.870 0.176 0.000 1.080 57 L CA 2.333 57.135 54.840 -0.064 0.000 0.759 57 L CB -0.706 41.228 42.059 -0.209 0.000 0.914 57 L HN 0.687 nan 8.230 nan 0.000 0.439 58 G N -2.792 106.185 108.800 0.295 0.000 2.500 58 G HA2 0.346 4.306 3.960 0.000 0.000 0.299 58 G HA3 0.346 4.306 3.960 0.000 0.000 0.299 58 G C -1.569 173.388 174.900 0.096 0.000 1.242 58 G CA -0.070 45.099 45.100 0.115 0.000 0.859 58 G HN 0.126 nan 8.290 nan 0.000 0.481 59 F N -0.919 118.794 119.950 -0.394 0.000 2.664 59 F HA 0.935 5.462 4.527 0.000 0.000 0.329 59 F C -0.520 174.981 175.800 -0.497 0.000 1.090 59 F CA -1.370 56.479 58.000 -0.252 0.000 0.978 59 F CB 2.225 41.102 39.000 -0.206 0.000 1.378 59 F HN 0.592 nan 8.300 nan 0.000 0.495 60 K N 0.798 121.200 120.400 0.004 0.000 2.371 60 K HA 0.518 4.838 4.320 0.000 0.000 0.251 60 K C -1.605 175.057 176.600 0.103 0.000 0.934 60 K CA -0.437 55.809 56.287 -0.067 0.000 0.798 60 K CB 2.293 34.840 32.500 0.077 0.000 1.204 60 K HN 0.979 nan 8.250 nan 0.000 0.427 61 E N 0.802 121.014 120.200 0.019 0.000 2.433 61 E HA 0.537 4.887 4.350 0.000 0.000 0.278 61 E C -1.632 174.966 176.600 -0.004 0.000 0.976 61 E CA -1.029 55.373 56.400 0.003 0.000 0.793 61 E CB 1.914 31.780 29.700 0.278 0.000 1.311 61 E HN 0.564 nan 8.360 nan 0.000 0.460 62 S N 0.070 115.684 115.700 -0.143 0.000 2.537 62 S HA 0.587 5.057 4.470 0.000 0.000 0.271 62 S C -1.806 172.686 174.600 -0.179 0.000 1.148 62 S CA -0.970 57.252 58.200 0.036 0.000 0.868 62 S CB 0.694 63.862 63.200 -0.053 0.000 1.115 62 S HN 0.637 nan 8.310 nan 0.000 0.461 63 W N 0.585 121.880 121.300 -0.008 0.000 2.785 63 W HA 0.693 5.353 4.660 0.000 0.000 0.333 63 W C 0.126 176.453 176.519 -0.321 0.000 1.062 63 W CA -0.381 56.792 57.345 -0.286 0.000 1.233 63 W CB 2.674 31.833 29.460 -0.501 0.000 1.413 63 W HN 1.146 nan 8.180 nan 0.000 0.489 64 G N 2.458 111.115 108.800 -0.237 0.000 2.666 64 G HA2 0.642 4.602 3.960 0.000 0.000 0.303 64 G HA3 0.642 4.602 3.960 0.000 0.000 0.303 64 G C -1.899 172.733 174.900 -0.445 0.000 1.412 64 G CA -0.629 44.322 45.100 -0.249 0.000 0.979 64 G HN 0.307 nan 8.290 nan 0.000 0.507 65 F N 2.967 122.975 119.950 0.097 0.000 2.310 65 F HA 0.547 5.075 4.527 0.000 0.000 0.365 65 F C 1.232 177.046 175.800 0.023 0.000 1.080 65 F CA 0.305 58.352 58.000 0.079 0.000 1.187 65 F CB 1.228 40.292 39.000 0.106 0.000 1.465 65 F HN 1.013 nan 8.300 nan 0.000 0.496 66 G N 2.174 111.033 108.800 0.099 0.000 2.536 66 G HA2 -0.386 3.574 3.960 0.000 0.000 0.277 66 G HA3 -0.386 3.574 3.960 0.000 0.000 0.277 66 G C 0.989 175.891 174.900 0.002 0.000 1.155 66 G CA 0.377 45.510 45.100 0.056 0.000 0.960 66 G HN 0.518 nan 8.290 nan 0.000 0.544 67 K N 0.016 120.411 120.400 -0.009 0.000 2.365 67 K HA 0.368 4.688 4.320 0.000 0.000 0.197 67 K C 1.048 177.583 176.600 -0.108 0.000 1.042 67 K CA 0.758 57.016 56.287 -0.049 0.000 0.987 67 K CB 0.017 32.496 32.500 -0.035 0.000 0.779 67 K HN 0.351 nan 8.250 nan 0.000 0.484 68 V N 2.899 122.733 119.914 -0.134 0.000 2.326 68 V HA 0.097 4.217 4.120 0.000 0.000 0.249 68 V C -0.295 175.605 176.094 -0.324 0.000 1.114 68 V CA -0.407 61.703 62.300 -0.316 0.000 1.028 68 V CB 0.480 32.011 31.823 -0.487 0.000 1.170 68 V HN -0.108 nan 8.190 nan 0.000 0.494 69 V N 5.564 125.270 119.914 -0.347 0.000 2.481 69 V HA 0.528 4.648 4.120 0.000 0.000 0.286 69 V C -0.227 175.654 176.094 -0.356 0.000 1.042 69 V CA -0.340 61.821 62.300 -0.232 0.000 0.928 69 V CB 1.376 33.117 31.823 -0.136 0.000 0.986 69 V HN 0.589 nan 8.190 nan 0.000 0.462 70 F N 3.372 123.354 119.950 0.054 0.000 2.508 70 F HA 0.695 5.222 4.527 0.000 0.000 0.325 70 F C 0.356 176.319 175.800 0.272 0.000 1.090 70 F CA -0.718 57.383 58.000 0.168 0.000 0.945 70 F CB 1.814 40.971 39.000 0.262 0.000 1.156 70 F HN 0.289 nan 8.300 nan 0.000 0.463 71 K N 2.288 122.890 120.400 0.336 0.000 2.444 71 K HA 0.743 5.063 4.320 0.000 0.000 0.252 71 K C -1.017 175.486 176.600 -0.161 0.000 0.993 71 K CA -1.338 55.022 56.287 0.122 0.000 0.847 71 K CB 2.855 35.342 32.500 -0.022 0.000 1.340 71 K HN 0.425 nan 8.250 nan 0.000 0.446 72 R N 1.202 121.514 120.500 -0.314 0.000 2.604 72 R HA 0.253 4.593 4.340 0.000 0.000 0.270 72 R C -1.850 174.271 176.300 -0.298 0.000 1.052 72 R CA -0.756 55.071 56.100 -0.456 0.000 0.902 72 R CB 1.571 31.334 30.300 -0.896 0.000 1.233 72 R HN 0.717 nan 8.270 nan 0.000 0.455 73 Y N 3.046 123.142 120.300 -0.341 0.000 2.328 73 Y HA 0.554 5.104 4.550 0.000 0.000 0.336 73 Y C -1.124 174.556 175.900 -0.367 0.000 0.960 73 Y CA -0.635 57.282 58.100 -0.305 0.000 1.134 73 Y CB 1.164 39.535 38.460 -0.149 0.000 1.166 73 Y HN 0.469 nan 8.280 nan 0.000 0.464 74 L N 6.722 127.420 121.223 -0.876 0.000 2.365 74 L HA 0.594 4.934 4.340 0.000 0.000 0.273 74 L C -0.556 176.019 176.870 -0.492 0.000 1.000 74 L CA -1.340 53.137 54.840 -0.605 0.000 0.819 74 L CB 1.456 43.083 42.059 -0.720 0.000 1.284 74 L HN 0.560 nan 8.230 nan 0.000 0.418 75 R N 1.985 122.422 120.500 -0.105 0.000 2.543 75 R HA 0.271 4.611 4.340 0.000 0.000 0.277 75 R C -1.067 175.297 176.300 0.107 0.000 1.074 75 R CA -0.287 55.833 56.100 0.033 0.000 1.076 75 R CB 0.349 30.693 30.300 0.074 0.000 0.993 75 R HN 0.485 nan 8.270 nan 0.000 0.459 76 Y N 2.061 122.366 120.300 0.010 0.000 2.323 76 Y HA 0.147 4.697 4.550 0.000 0.000 0.322 76 Y C -0.675 175.279 175.900 0.090 0.000 1.133 76 Y CA -1.778 56.355 58.100 0.054 0.000 1.093 76 Y CB 1.215 39.727 38.460 0.086 0.000 1.203 76 Y HN 0.693 nan 8.280 nan 0.000 0.427 77 D N 3.950 124.175 120.400 -0.292 0.000 2.358 77 D HA 0.155 4.795 4.640 0.000 0.000 0.224 77 D C 0.386 176.407 176.300 -0.465 0.000 1.123 77 D CA 0.139 53.976 54.000 -0.271 0.000 0.833 77 D CB -0.004 40.748 40.800 -0.080 0.000 0.946 77 D HN 0.745 nan 8.370 nan 0.000 0.505 78 R N -1.372 118.425 120.500 -1.172 0.000 3.922 78 R HA -0.164 4.176 4.340 0.000 0.000 0.447 78 R C 0.157 176.325 176.300 -0.222 0.000 1.035 78 R CA 1.339 56.987 56.100 -0.753 0.000 1.289 78 R CB -2.994 27.139 30.300 -0.278 0.000 1.906 78 R HN 0.548 nan 8.270 nan 0.000 0.540 79 T N -2.687 111.777 114.554 -0.149 0.000 2.849 79 T HA 0.259 4.609 4.350 0.000 0.000 0.284 79 T C 1.137 175.876 174.700 0.066 0.000 1.004 79 T CA -0.479 61.613 62.100 -0.014 0.000 1.021 79 T CB 1.857 70.724 68.868 -0.002 0.000 1.013 79 T HN 0.179 nan 8.240 nan 0.000 0.527 80 E N 0.560 120.797 120.200 0.062 0.000 2.051 80 E HA -0.085 4.266 4.350 0.000 0.000 0.192 80 E C 2.466 179.126 176.600 0.100 0.000 0.991 80 E CA 1.277 57.723 56.400 0.077 0.000 0.799 80 E CB -0.484 29.239 29.700 0.038 0.000 0.748 80 E HN 0.798 nan 8.360 nan 0.000 0.449 81 A N 0.474 123.341 122.820 0.078 0.000 1.865 81 A HA -0.266 4.054 4.320 0.000 0.000 0.217 81 A C 2.281 179.955 177.584 0.149 0.000 1.191 81 A CA 2.065 54.160 52.037 0.096 0.000 0.623 81 A CB -0.958 18.081 19.000 0.065 0.000 0.826 81 A HN 0.267 nan 8.150 nan 0.000 0.444 82 S N -0.897 114.889 115.700 0.143 0.000 2.370 82 S HA -0.162 4.308 4.470 0.000 0.000 0.226 82 S C 1.938 176.717 174.600 0.299 0.000 1.033 82 S CA 1.590 59.912 58.200 0.203 0.000 1.011 82 S CB -0.515 62.783 63.200 0.163 0.000 0.852 82 S HN 0.529 nan 8.310 nan 0.000 0.457 83 L N 1.978 123.399 121.223 0.331 0.000 1.989 83 L HA -0.122 4.218 4.340 0.000 0.000 0.211 83 L C 2.309 179.241 176.870 0.104 0.000 1.071 83 L CA 2.541 57.523 54.840 0.236 0.000 0.749 83 L CB -1.182 41.004 42.059 0.211 0.000 0.890 83 L HN 0.538 nan 8.230 nan 0.000 0.431 84 H N -0.243 118.849 119.070 0.036 0.000 2.387 84 H HA -0.220 4.336 4.556 0.000 0.000 0.299 84 H C 2.428 177.756 175.328 -0.001 0.000 1.099 84 H CA 1.974 58.022 56.048 -0.000 0.000 1.315 84 H CB 0.189 29.954 29.762 0.006 0.000 1.380 84 H HN 0.377 nan 8.280 nan 0.000 0.513 85 R N 0.854 121.373 120.500 0.031 0.000 2.070 85 R HA -0.110 4.230 4.340 0.000 0.000 0.233 85 R C 2.576 178.850 176.300 -0.045 0.000 1.137 85 R CA 1.900 57.988 56.100 -0.021 0.000 0.945 85 R CB -0.385 29.955 30.300 0.067 0.000 0.845 85 R HN 0.303 nan 8.270 nan 0.000 0.430 86 V N -0.854 119.068 119.914 0.014 0.000 2.759 86 V HA -0.073 4.048 4.120 0.000 0.000 0.256 86 V C 2.060 178.131 176.094 -0.037 0.000 1.080 86 V CA 1.302 63.629 62.300 0.046 0.000 1.101 86 V CB -0.519 31.412 31.823 0.179 0.000 0.698 86 V HN 0.270 nan 8.190 nan 0.000 0.477 87 L N 1.148 122.280 121.223 -0.152 0.000 2.456 87 L HA 0.090 4.430 4.340 0.000 0.000 0.224 87 L C 2.344 179.022 176.870 -0.319 0.000 1.148 87 L CA 1.198 55.883 54.840 -0.259 0.000 0.825 87 L CB -0.698 41.214 42.059 -0.246 0.000 0.937 87 L HN 0.574 nan 8.230 nan 0.000 0.450 88 G N -1.963 106.693 108.800 -0.240 0.000 3.141 88 G HA2 -0.101 3.859 3.960 0.000 0.000 0.218 88 G HA3 -0.101 3.859 3.960 0.000 0.000 0.218 88 G C 1.483 176.339 174.900 -0.074 0.000 1.170 88 G CA 0.463 45.442 45.100 -0.201 0.000 0.769 88 G HN 0.248 nan 8.290 nan 0.000 0.546 89 S N 0.325 116.017 115.700 -0.014 0.000 2.387 89 S HA -0.011 4.459 4.470 0.000 0.000 0.230 89 S C 0.856 175.739 174.600 0.472 0.000 1.035 89 S CA 1.275 59.614 58.200 0.232 0.000 1.014 89 S CB -0.180 63.235 63.200 0.358 0.000 0.836 89 S HN 0.619 nan 8.310 nan 0.000 0.466 90 W N -0.743 120.695 121.300 0.229 0.000 3.005 90 W HA 0.541 5.201 4.660 0.000 0.000 0.343 90 W C -1.073 175.468 176.519 0.037 0.000 1.243 90 W CA -0.282 57.144 57.345 0.135 0.000 1.186 90 W CB 0.216 29.767 29.460 0.153 0.000 1.453 90 W HN 0.114 nan 8.180 nan 0.000 0.575 91 T N -3.150 111.576 114.554 0.285 0.000 2.812 91 T HA 0.488 4.838 4.350 0.000 0.000 0.294 91 T C 0.766 175.613 174.700 0.246 0.000 1.159 91 T CA 0.049 62.207 62.100 0.098 0.000 1.008 91 T CB 1.544 70.406 68.868 -0.009 0.000 1.289 91 T HN 0.845 nan 8.240 nan 0.000 0.514 92 G N 0.315 109.203 108.800 0.147 0.000 2.440 92 G HA2 -0.135 3.825 3.960 0.000 0.000 0.218 92 G HA3 -0.135 3.825 3.960 0.000 0.000 0.218 92 G C 0.970 175.884 174.900 0.023 0.000 1.154 92 G CA 0.986 46.151 45.100 0.108 0.000 0.767 92 G HN 0.804 nan 8.290 nan 0.000 0.552 93 D N 0.847 121.256 120.400 0.014 0.000 2.084 93 D HA -0.142 4.498 4.640 0.000 0.000 0.194 93 D C 3.019 179.315 176.300 -0.006 0.000 0.990 93 D CA 1.781 55.778 54.000 -0.005 0.000 0.826 93 D CB -0.558 40.231 40.800 -0.018 0.000 0.971 93 D HN 0.443 nan 8.370 nan 0.000 0.453 94 S N 0.452 116.150 115.700 -0.003 0.000 2.383 94 S HA -0.138 4.332 4.470 0.000 0.000 0.229 94 S C 2.248 176.784 174.600 -0.107 0.000 1.030 94 S CA 1.235 59.425 58.200 -0.016 0.000 1.002 94 S CB -0.682 62.526 63.200 0.014 0.000 0.829 94 S HN 0.090 nan 8.310 nan 0.000 0.467 95 V N 2.766 122.571 119.914 -0.182 0.000 2.379 95 V HA -0.093 4.027 4.120 0.000 0.000 0.245 95 V C 2.703 178.601 176.094 -0.325 0.000 1.044 95 V CA 1.715 63.769 62.300 -0.409 0.000 1.036 95 V CB -0.915 30.463 31.823 -0.742 0.000 0.664 95 V HN 0.535 nan 8.190 nan 0.000 0.453 96 N N -0.464 118.122 118.700 -0.190 0.000 2.106 96 N HA -0.195 4.545 4.740 0.000 0.000 0.188 96 N C 1.885 177.283 175.510 -0.186 0.000 1.029 96 N CA 1.773 54.729 53.050 -0.156 0.000 0.848 96 N CB -0.321 38.122 38.487 -0.074 0.000 1.007 96 N HN 0.594 nan 8.380 nan 0.000 0.423 97 Y N 1.883 122.052 120.300 -0.218 0.000 2.128 97 Y HA -0.172 4.378 4.550 0.000 0.000 0.284 97 Y C 2.341 178.062 175.900 -0.298 0.000 1.154 97 Y CA 1.746 59.716 58.100 -0.217 0.000 1.149 97 Y CB -0.536 37.821 38.460 -0.171 0.000 0.976 97 Y HN 0.063 nan 8.280 nan 0.000 0.505 98 A N 0.277 122.832 122.820 -0.441 0.000 1.969 98 A HA -0.056 4.264 4.320 0.000 0.000 0.218 98 A C 2.405 179.557 177.584 -0.719 0.000 1.169 98 A CA 1.676 53.378 52.037 -0.558 0.000 0.635 98 A CB -1.397 17.326 19.000 -0.462 0.000 0.810 98 A HN 0.606 nan 8.150 nan 0.000 0.445 99 A N 0.504 122.815 122.820 -0.847 0.000 1.898 99 A HA -0.084 4.236 4.320 0.000 0.000 0.216 99 A C 2.502 179.824 177.584 -0.438 0.000 1.181 99 A CA 2.225 53.775 52.037 -0.812 0.000 0.620 99 A CB -1.059 17.632 19.000 -0.515 0.000 0.819 99 A HN 1.021 nan 8.150 nan 0.000 0.442 100 S N -0.242 115.200 115.700 -0.431 0.000 2.402 100 S HA -0.207 4.263 4.470 0.000 0.000 0.233 100 S C 1.894 176.235 174.600 -0.432 0.000 1.030 100 S CA 1.263 59.250 58.200 -0.355 0.000 1.003 100 S CB -0.481 62.516 63.200 -0.338 0.000 0.813 100 S HN 0.499 nan 8.310 nan 0.000 0.477 101 R N 0.260 120.350 120.500 -0.682 0.000 2.235 101 R HA 0.151 4.491 4.340 0.000 0.000 0.213 101 R C 0.662 176.433 176.300 -0.882 0.000 1.059 101 R CA 0.811 56.404 56.100 -0.844 0.000 0.997 101 R CB -0.518 29.093 30.300 -1.147 0.000 0.884 101 R HN 0.672 nan 8.270 nan 0.000 0.462 102 F N -0.905 118.923 119.950 -0.204 0.000 2.746 102 F HA 0.290 4.817 4.527 0.000 0.000 0.320 102 F C 0.542 176.304 175.800 -0.063 0.000 1.097 102 F CA -0.363 57.580 58.000 -0.095 0.000 1.195 102 F CB 0.470 39.451 39.000 -0.031 0.000 1.056 102 F HN -0.273 nan 8.300 nan 0.000 0.562 103 L N 0.856 122.090 121.223 0.018 0.000 2.275 103 L HA 0.562 4.902 4.340 0.000 0.000 0.288 103 L C 0.987 177.852 176.870 -0.009 0.000 1.046 103 L CA -0.580 54.276 54.840 0.027 0.000 0.805 103 L CB 0.959 43.019 42.059 0.002 0.000 1.193 103 L HN 0.180 nan 8.230 nan 0.000 0.426 104 G N 1.651 110.460 108.800 0.015 0.000 2.546 104 G HA2 0.333 4.293 3.960 0.000 0.000 0.239 104 G HA3 0.333 4.293 3.960 0.000 0.000 0.239 104 G C 0.778 175.675 174.900 -0.006 0.000 1.476 104 G CA 0.260 45.360 45.100 -0.001 0.000 1.064 104 G HN 0.722 nan 8.290 nan 0.000 0.561 105 A N -0.857 121.960 122.820 -0.005 0.000 2.251 105 A HA 0.266 4.586 4.320 0.000 0.000 0.209 105 A C 0.998 178.583 177.584 0.003 0.000 1.187 105 A CA 0.041 52.074 52.037 -0.006 0.000 0.823 105 A CB -0.333 18.663 19.000 -0.007 0.000 0.846 105 A HN 0.400 nan 8.150 nan 0.000 0.486 106 N N -0.091 118.615 118.700 0.010 0.000 2.485 106 N HA 0.323 5.063 4.740 0.000 0.000 0.280 106 N C -0.400 175.125 175.510 0.025 0.000 1.205 106 N CA -0.333 52.727 53.050 0.017 0.000 0.959 106 N CB 0.749 39.247 38.487 0.019 0.000 1.206 106 N HN 0.472 nan 8.380 nan 0.000 0.545 107 Q N 0.676 120.493 119.800 0.028 0.000 2.256 107 Q HA 0.589 4.929 4.340 0.000 0.000 0.257 107 Q C -1.066 174.960 176.000 0.043 0.000 0.936 107 Q CA -0.673 55.152 55.803 0.037 0.000 0.903 107 Q CB 1.056 29.813 28.738 0.032 0.000 1.263 107 Q HN 0.457 nan 8.270 nan 0.000 0.440 108 V N -0.016 119.933 119.914 0.058 0.000 3.130 108 V HA 0.854 4.974 4.120 0.000 0.000 0.310 108 V C 0.136 176.268 176.094 0.062 0.000 1.158 108 V CA -0.737 61.599 62.300 0.059 0.000 1.029 108 V CB 1.397 33.264 31.823 0.075 0.000 1.057 108 V HN 0.847 nan 8.190 nan 0.000 0.436 109 G N -0.133 108.694 108.800 0.046 0.000 2.378 109 G HA2 0.474 4.434 3.960 0.000 0.000 0.255 109 G HA3 0.474 4.434 3.960 0.000 0.000 0.255 109 G C -0.275 174.649 174.900 0.039 0.000 1.270 109 G CA -0.014 45.107 45.100 0.035 0.000 0.876 109 G HN 1.011 nan 8.290 nan 0.000 0.521 110 C N 0.572 119.897 119.300 0.042 0.000 2.562 110 C HA 0.932 5.392 4.460 0.000 0.000 0.332 110 C C 0.232 175.213 174.990 -0.016 0.000 1.201 110 C CA -0.406 58.625 59.018 0.023 0.000 1.803 110 C CB 1.839 29.643 27.740 0.106 0.000 2.328 110 C HN 0.829 nan 8.230 nan 0.000 0.500 111 T N 0.911 115.418 114.554 -0.079 0.000 3.012 111 T HA 0.435 4.785 4.350 0.000 0.000 0.330 111 T C -1.847 172.638 174.700 -0.358 0.000 1.321 111 T CA -0.367 61.638 62.100 -0.157 0.000 1.067 111 T CB 1.193 69.964 68.868 -0.162 0.000 1.235 111 T HN 0.591 nan 8.240 nan 0.000 0.479 112 Y N 1.622 121.511 120.300 -0.685 0.000 2.391 112 Y HA 0.725 5.275 4.550 0.000 0.000 0.341 112 Y C -0.657 174.880 175.900 -0.604 0.000 0.965 112 Y CA -0.592 56.808 58.100 -1.166 0.000 1.067 112 Y CB 1.879 39.258 38.460 -1.802 0.000 1.199 112 Y HN 0.646 nan 8.280 nan 0.000 0.450 113 S N 7.561 122.476 115.700 -1.308 0.000 2.548 113 S HA 0.709 5.179 4.470 0.000 0.000 0.276 113 S C -1.896 172.209 174.600 -0.824 0.000 1.129 113 S CA -0.642 57.067 58.200 -0.819 0.000 0.931 113 S CB 0.811 63.759 63.200 -0.420 0.000 1.068 113 S HN 0.824 nan 8.310 nan 0.000 0.480 114 I N 3.877 124.156 120.570 -0.484 0.000 2.647 114 I HA 0.672 4.842 4.170 0.000 0.000 0.295 114 I C -1.044 175.043 176.117 -0.050 0.000 1.078 114 I CA -0.819 60.352 61.300 -0.214 0.000 1.048 114 I CB 1.753 39.691 38.000 -0.105 0.000 1.239 114 I HN 0.799 nan 8.210 nan 0.000 0.421 115 R N 6.439 126.977 120.500 0.064 0.000 2.575 115 R HA 0.571 4.911 4.340 0.000 0.000 0.293 115 R C -2.355 174.113 176.300 0.280 0.000 0.983 115 R CA -0.460 55.712 56.100 0.120 0.000 0.887 115 R CB 1.785 32.137 30.300 0.087 0.000 1.184 115 R HN 0.591 nan 8.270 nan 0.000 0.445 116 F N 3.066 123.049 119.950 0.055 0.000 2.635 116 F HA 0.347 4.874 4.527 0.000 0.000 0.314 116 F C -0.338 175.514 175.800 0.088 0.000 1.119 116 F CA -0.777 57.279 58.000 0.094 0.000 1.000 116 F CB 1.373 40.405 39.000 0.053 0.000 1.278 116 F HN 0.757 nan 8.300 nan 0.000 0.446 117 R N 3.760 123.896 120.500 -0.606 0.000 3.405 117 R HA -0.185 4.155 4.340 0.000 0.000 0.258 117 R C 1.062 177.270 176.300 -0.154 0.000 1.030 117 R CA 1.237 57.063 56.100 -0.456 0.000 0.691 117 R CB -1.607 28.339 30.300 -0.589 0.000 1.093 117 R HN 1.687 nan 8.270 nan 0.000 0.448 118 G N -1.777 106.990 108.800 -0.055 0.000 2.498 118 G HA2 -0.368 3.592 3.960 0.000 0.000 0.229 118 G HA3 -0.368 3.592 3.960 0.000 0.000 0.229 118 G C 0.297 175.204 174.900 0.011 0.000 1.156 118 G CA -0.066 45.031 45.100 -0.005 0.000 0.680 118 G HN 0.299 nan 8.290 nan 0.000 0.512 119 V N 1.639 121.560 119.914 0.010 0.000 2.655 119 V HA 0.528 4.648 4.120 0.000 0.000 0.300 119 V C 0.747 176.864 176.094 0.038 0.000 1.044 119 V CA 0.840 63.154 62.300 0.024 0.000 1.095 119 V CB 1.520 33.362 31.823 0.032 0.000 0.952 119 V HN 0.994 nan 8.190 nan 0.000 0.485 120 S N 4.283 119.994 115.700 0.019 0.000 2.561 120 S HA 0.669 5.139 4.470 0.000 0.000 0.303 120 S C -1.035 173.556 174.600 -0.014 0.000 1.110 120 S CA -0.577 57.625 58.200 0.004 0.000 1.034 120 S CB 1.529 64.724 63.200 -0.009 0.000 1.010 120 S HN 0.464 nan 8.310 nan 0.000 0.482 121 V N 4.595 124.492 119.914 -0.029 0.000 2.459 121 V HA 0.599 4.719 4.120 0.000 0.000 0.295 121 V C -0.060 175.987 176.094 -0.079 0.000 1.029 121 V CA -0.485 61.798 62.300 -0.029 0.000 0.874 121 V CB 1.811 33.639 31.823 0.009 0.000 0.985 121 V HN 0.957 nan 8.190 nan 0.000 0.438 122 T N 6.061 120.574 114.554 -0.068 0.000 2.841 122 T HA 0.582 4.932 4.350 0.000 0.000 0.285 122 T C -0.580 174.083 174.700 -0.062 0.000 0.991 122 T CA -0.303 61.732 62.100 -0.108 0.000 0.966 122 T CB 1.022 69.824 68.868 -0.109 0.000 0.962 122 T HN 0.293 nan 8.240 nan 0.000 0.438 123 I N 4.022 124.554 120.570 -0.063 0.000 2.377 123 I HA 0.609 4.779 4.170 0.000 0.000 0.293 123 I C 0.467 176.558 176.117 -0.042 0.000 0.987 123 I CA -0.559 60.728 61.300 -0.022 0.000 1.185 123 I CB 1.109 39.120 38.000 0.018 0.000 1.341 123 I HN 0.778 nan 8.210 nan 0.000 0.455 124 S N 3.433 119.126 115.700 -0.011 0.000 2.570 124 S HA 0.993 5.463 4.470 0.000 0.000 0.270 124 S C -0.471 174.143 174.600 0.024 0.000 1.149 124 S CA -0.590 57.607 58.200 -0.005 0.000 0.837 124 S CB 2.681 65.864 63.200 -0.028 0.000 1.124 124 S HN 1.155 nan 8.310 nan 0.000 0.465 125 G N -0.593 108.228 108.800 0.034 0.000 2.313 125 G HA2 0.558 4.518 3.960 0.000 0.000 0.296 125 G HA3 0.558 4.518 3.960 0.000 0.000 0.296 125 G C -0.180 174.752 174.900 0.054 0.000 1.356 125 G CA -0.255 44.872 45.100 0.045 0.000 0.833 125 G HN 1.262 nan 8.290 nan 0.000 0.552 126 G N -0.703 108.129 108.800 0.053 0.000 2.594 126 G HA2 0.493 4.453 3.960 0.000 0.000 0.243 126 G HA3 0.493 4.453 3.960 0.000 0.000 0.243 126 G C 1.466 176.409 174.900 0.072 0.000 1.229 126 G CA 1.036 46.169 45.100 0.056 0.000 0.843 126 G HN 1.757 nan 8.290 nan 0.000 0.578 127 S N 0.005 115.752 115.700 0.078 0.000 2.465 127 S HA -0.161 4.309 4.470 0.000 0.000 0.241 127 S C 2.457 177.095 174.600 0.064 0.000 1.000 127 S CA 1.464 59.719 58.200 0.093 0.000 0.964 127 S CB -0.409 62.851 63.200 0.099 0.000 0.763 127 S HN 0.953 nan 8.310 nan 0.000 0.512 128 R N 1.631 122.159 120.500 0.046 0.000 2.148 128 R HA 0.018 4.358 4.340 0.000 0.000 0.227 128 R C 2.318 178.630 176.300 0.019 0.000 1.103 128 R CA 1.762 57.877 56.100 0.026 0.000 0.983 128 R CB -1.995 28.318 30.300 0.022 0.000 0.874 128 R HN 0.848 nan 8.270 nan 0.000 0.451 129 T N -2.421 112.161 114.554 0.047 0.000 3.163 129 T HA 0.160 4.510 4.350 0.000 0.000 0.252 129 T C 1.659 176.407 174.700 0.080 0.000 1.056 129 T CA 0.367 62.502 62.100 0.059 0.000 0.947 129 T CB 0.139 69.078 68.868 0.118 0.000 1.016 129 T HN 0.178 nan 8.240 nan 0.000 0.554 130 L N 1.222 122.489 121.223 0.074 0.000 2.137 130 L HA -0.137 4.203 4.340 0.000 0.000 0.213 130 L C 2.551 179.472 176.870 0.084 0.000 1.085 130 L CA 1.915 56.814 54.840 0.100 0.000 0.760 130 L CB -0.686 41.422 42.059 0.081 0.000 0.893 130 L HN 0.290 nan 8.230 nan 0.000 0.434 131 Q N -1.367 118.443 119.800 0.016 0.000 2.079 131 Q HA -0.213 4.127 4.340 0.000 0.000 0.200 131 Q C 2.223 178.289 176.000 0.109 0.000 0.974 131 Q CA 1.830 57.638 55.803 0.010 0.000 0.840 131 Q CB -0.247 28.435 28.738 -0.092 0.000 0.898 131 Q HN 0.619 nan 8.270 nan 0.000 0.430 132 H N -0.368 118.745 119.070 0.071 0.000 2.389 132 H HA -0.023 4.533 4.556 0.000 0.000 0.299 132 H C 1.933 177.319 175.328 0.096 0.000 1.081 132 H CA 1.300 57.391 56.048 0.072 0.000 1.345 132 H CB -0.231 29.565 29.762 0.055 0.000 1.393 132 H HN 0.248 nan 8.280 nan 0.000 0.520 133 L N -0.714 120.658 121.223 0.248 0.000 2.079 133 L HA -0.208 4.132 4.340 0.000 0.000 0.210 133 L C 2.665 179.694 176.870 0.265 0.000 1.081 133 L CA 1.017 55.991 54.840 0.222 0.000 0.752 133 L CB -0.466 41.743 42.059 0.250 0.000 0.896 133 L HN 0.278 nan 8.230 nan 0.000 0.433 134 C N -0.277 119.196 119.300 0.288 0.000 2.435 134 C HA -0.106 4.354 4.460 0.000 0.000 0.279 134 C C 2.634 177.809 174.990 0.307 0.000 1.321 134 C CA 0.507 59.732 59.018 0.345 0.000 1.752 134 C CB -0.630 27.265 27.740 0.258 0.000 1.959 134 C HN 0.510 nan 8.230 nan 0.000 0.500 135 E N -0.029 120.302 120.200 0.219 0.000 2.046 135 E HA -0.133 4.217 4.350 0.000 0.000 0.190 135 E C 2.312 178.988 176.600 0.126 0.000 0.982 135 E CA 1.046 57.541 56.400 0.158 0.000 0.800 135 E CB -0.112 29.678 29.700 0.150 0.000 0.756 135 E HN 0.441 nan 8.360 nan 0.000 0.449 136 M N 0.314 119.985 119.600 0.120 0.000 2.117 136 M HA -0.095 4.385 4.480 0.000 0.000 0.262 136 M C 2.424 178.778 176.300 0.090 0.000 1.065 136 M CA 1.346 56.694 55.300 0.080 0.000 1.114 136 M CB -1.008 31.631 32.600 0.064 0.000 1.361 136 M HN 0.148 nan 8.290 nan 0.000 0.408 137 A N -0.012 122.873 122.820 0.108 0.000 1.902 137 A HA -0.170 4.150 4.320 0.000 0.000 0.217 137 A C 2.208 179.872 177.584 0.134 0.000 1.181 137 A CA 1.535 53.586 52.037 0.023 0.000 0.623 137 A CB -0.869 17.925 19.000 -0.342 0.000 0.818 137 A HN 0.401 nan 8.150 nan 0.000 0.443 138 I N -0.226 120.486 120.570 0.238 0.000 2.315 138 I HA -0.182 3.988 4.170 0.000 0.000 0.248 138 I C 2.425 178.533 176.117 -0.015 0.000 1.117 138 I CA 1.302 62.618 61.300 0.026 0.000 1.404 138 I CB -0.293 37.644 38.000 -0.105 0.000 1.071 138 I HN 0.242 nan 8.210 nan 0.000 0.419 139 R N -0.380 120.133 120.500 0.021 0.000 2.066 139 R HA -0.069 4.271 4.340 0.000 0.000 0.232 139 R C 2.352 178.657 176.300 0.008 0.000 1.131 139 R CA 1.596 57.698 56.100 0.004 0.000 0.955 139 R CB -0.713 29.596 30.300 0.015 0.000 0.851 139 R HN 0.321 nan 8.270 nan 0.000 0.432 140 S N 1.363 117.085 115.700 0.037 0.000 2.359 140 S HA -0.202 4.268 4.470 0.000 0.000 0.224 140 S C 1.825 176.441 174.600 0.027 0.000 1.035 140 S CA 1.483 59.710 58.200 0.045 0.000 1.018 140 S CB -0.185 63.065 63.200 0.084 0.000 0.876 140 S HN 0.318 nan 8.310 nan 0.000 0.448 141 K N 1.323 121.750 120.400 0.045 0.000 2.020 141 K HA -0.258 4.062 4.320 0.000 0.000 0.212 141 K C 2.440 178.948 176.600 -0.152 0.000 1.050 141 K CA 1.886 58.151 56.287 -0.036 0.000 0.929 141 K CB -0.274 32.227 32.500 0.002 0.000 0.714 141 K HN 0.574 nan 8.250 nan 0.000 0.443 142 Q N -0.053 119.674 119.800 -0.121 0.000 2.119 142 Q HA -0.171 4.169 4.340 0.000 0.000 0.201 142 Q C 1.779 177.734 176.000 -0.075 0.000 0.972 142 Q CA 1.473 57.202 55.803 -0.124 0.000 0.847 142 Q CB -0.206 28.478 28.738 -0.090 0.000 0.903 142 Q HN 0.470 nan 8.270 nan 0.000 0.433 143 E N 1.092 121.269 120.200 -0.039 0.000 2.047 143 E HA -0.159 4.191 4.350 0.000 0.000 0.191 143 E C 2.012 178.616 176.600 0.007 0.000 0.987 143 E CA 0.965 57.362 56.400 -0.006 0.000 0.799 143 E CB -0.121 29.582 29.700 0.005 0.000 0.752 143 E HN 0.178 nan 8.360 nan 0.000 0.449 144 L N 1.052 122.272 121.223 -0.005 0.000 2.079 144 L HA -0.165 4.175 4.340 0.000 0.000 0.210 144 L C 1.895 178.805 176.870 0.067 0.000 1.081 144 L CA 1.621 56.483 54.840 0.036 0.000 0.752 144 L CB -0.212 41.855 42.059 0.014 0.000 0.896 144 L HN 0.118 nan 8.230 nan 0.000 0.433 145 L N -1.256 119.904 121.223 -0.104 0.000 2.552 145 L HA -0.036 4.304 4.340 0.000 0.000 0.227 145 L C 1.434 178.360 176.870 0.092 0.000 1.146 145 L CA 0.413 55.146 54.840 -0.178 0.000 0.858 145 L CB -0.319 41.364 42.059 -0.627 0.000 0.969 145 L HN 0.410 nan 8.230 nan 0.000 0.451 146 Q N -0.193 119.657 119.800 0.084 0.000 2.135 146 Q HA 0.284 4.624 4.340 0.000 0.000 0.222 146 Q C -0.125 175.938 176.000 0.105 0.000 0.808 146 Q CA -0.250 55.619 55.803 0.109 0.000 1.049 146 Q CB 0.987 29.761 28.738 0.060 0.000 1.168 146 Q HN 0.393 nan 8.270 nan 0.000 0.483 147 L N 2.072 123.370 121.223 0.124 0.000 2.455 147 L HA 0.055 4.395 4.340 0.000 0.000 0.272 147 L C 0.315 177.240 176.870 0.092 0.000 1.174 147 L CA 0.082 54.978 54.840 0.094 0.000 0.869 147 L CB 0.362 42.477 42.059 0.094 0.000 1.130 147 L HN 0.171 nan 8.230 nan 0.000 0.474 148 T N 5.130 119.722 114.554 0.063 0.000 2.196 148 T HA -0.104 4.247 4.350 0.000 0.000 0.176 148 T C -2.006 172.732 174.700 0.062 0.000 1.047 148 T CA -0.837 61.295 62.100 0.053 0.000 1.355 148 T CB -0.844 68.046 68.868 0.036 0.000 0.970 148 T HN 0.463 nan 8.240 nan 0.000 0.419 149 P HA -0.045 nan 4.420 nan 0.000 0.265 149 P C 1.179 178.508 177.300 0.049 0.000 1.167 149 P CA -0.137 63.003 63.100 0.067 0.000 0.760 149 P CB 0.525 32.255 31.700 0.050 0.000 0.783 150 V N 2.583 122.527 119.914 0.050 0.000 2.332 150 V HA -0.271 3.849 4.120 0.000 0.000 0.248 150 V C 2.358 178.461 176.094 0.016 0.000 1.055 150 V CA 2.253 64.567 62.300 0.023 0.000 1.038 150 V CB -1.418 30.414 31.823 0.016 0.000 0.651 150 V HN 0.466 nan 8.190 nan 0.000 0.450 151 E N 0.293 120.505 120.200 0.020 0.000 2.048 151 E HA -0.158 4.192 4.350 0.000 0.000 0.202 151 E C 1.011 177.618 176.600 0.011 0.000 1.021 151 E CA 1.275 57.683 56.400 0.013 0.000 0.825 151 E CB -0.579 29.129 29.700 0.015 0.000 0.756 151 E HN 0.495 nan 8.360 nan 0.000 0.454 152 V N 0.000 119.923 119.914 0.014 0.000 2.409 152 V HA 0.000 4.120 4.120 0.000 0.000 0.244 152 V CA 0.000 62.307 62.300 0.012 0.000 1.235 152 V CB 0.000 31.831 31.823 0.014 0.000 1.184 152 V HN 0.000 nan 8.190 nan 0.000 0.556