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 1ouj_1_A DATA FIRST_RESID 1 DATA SEQUENCE KVFERcELAR TLKRLGMDGY RGISLANWMc LAKWESGYNT RATNYNAGDR DATA SEQUENCE STDYGIFQIN SRYWcNDGKT PGAVNAcHLS cSALLQDNIA DAVAcAKRAV DATA SEQUENCE RDPQGIRAWV AWRNRcQNRD VRQYVQGcGV 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 K HA 0.000 nan 4.320 nan 0.000 0.191 1 K C 0.000 176.587 176.600 -0.022 0.000 0.988 1 K CA 0.000 56.238 56.287 -0.081 0.000 0.838 1 K CB 0.000 32.370 32.500 -0.216 0.000 1.064 2 V N 5.238 125.129 119.914 -0.037 0.000 2.318 2 V HA 0.382 4.505 4.120 0.005 0.000 0.271 2 V C -0.282 175.836 176.094 0.040 0.000 1.030 2 V CA -0.511 61.824 62.300 0.058 0.000 0.844 2 V CB 0.045 31.895 31.823 0.045 0.000 1.015 2 V HN 0.565 nan 8.190 nan 0.000 0.460 3 F N 2.613 122.563 119.950 0.001 0.000 2.459 3 F HA 0.241 4.770 4.527 0.004 0.000 0.346 3 F C 1.221 176.977 175.800 -0.074 0.000 1.128 3 F CA 0.141 58.104 58.000 -0.062 0.000 1.268 3 F CB 0.644 39.562 39.000 -0.138 0.000 1.161 3 F HN 0.449 nan 8.300 nan 0.000 0.583 4 E N 1.944 122.203 120.200 0.099 0.000 2.319 4 E HA 0.167 4.520 4.350 0.005 0.000 0.268 4 E C 0.941 177.479 176.600 -0.104 0.000 1.050 4 E CA -0.627 55.786 56.400 0.021 0.000 0.878 4 E CB 1.329 31.035 29.700 0.010 0.000 1.066 4 E HN 0.575 nan 8.360 nan 0.000 0.406 5 R N 1.410 121.816 120.500 -0.157 0.000 2.122 5 R HA -0.239 4.104 4.340 0.005 0.000 0.236 5 R C 1.892 178.080 176.300 -0.187 0.000 1.129 5 R CA 2.484 58.413 56.100 -0.284 0.000 0.925 5 R CB -0.507 29.760 30.300 -0.054 0.000 0.850 5 R HN 0.663 nan 8.270 nan 0.000 0.431 6 c N 0.494 119.050 118.600 -0.073 0.000 2.422 6 c HA -0.044 4.529 4.570 0.005 0.000 0.279 6 c C 2.550 176.622 174.090 -0.030 0.000 1.305 6 c CA 0.789 57.095 56.329 -0.040 0.000 1.757 6 c CB -0.926 41.577 42.510 -0.012 0.000 1.962 6 c HN 0.669 nan 8.230 nan 0.000 0.499 7 E N 0.745 120.940 120.200 -0.008 0.000 2.058 7 E HA -0.252 4.101 4.350 0.005 0.000 0.194 7 E C 2.058 178.699 176.600 0.067 0.000 0.997 7 E CA 1.248 57.682 56.400 0.057 0.000 0.801 7 E CB -0.211 29.553 29.700 0.107 0.000 0.746 7 E HN 0.517 nan 8.360 nan 0.000 0.450 8 L N 0.885 122.089 121.223 -0.032 0.000 2.056 8 L HA -0.051 4.292 4.340 0.005 0.000 0.207 8 L C 2.304 179.042 176.870 -0.220 0.000 1.078 8 L CA 2.109 56.770 54.840 -0.299 0.000 0.749 8 L CB -0.719 40.983 42.059 -0.595 0.000 0.901 8 L HN 0.194 nan 8.230 nan 0.000 0.433 9 A N -0.232 122.501 122.820 -0.145 0.000 1.883 9 A HA -0.244 4.079 4.320 0.005 0.000 0.217 9 A C 2.429 179.986 177.584 -0.045 0.000 1.186 9 A CA 1.988 53.984 52.037 -0.069 0.000 0.624 9 A CB -0.573 18.412 19.000 -0.025 0.000 0.822 9 A HN 0.520 nan 8.150 nan 0.000 0.444 10 R N -1.116 119.364 120.500 -0.033 0.000 2.075 10 R HA -0.075 4.268 4.340 0.005 0.000 0.232 10 R C 2.281 178.566 176.300 -0.024 0.000 1.126 10 R CA 1.733 57.823 56.100 -0.016 0.000 0.963 10 R CB -0.738 29.562 30.300 -0.000 0.000 0.858 10 R HN 0.548 nan 8.270 nan 0.000 0.435 11 T N 1.793 116.326 114.554 -0.034 0.000 2.708 11 T HA -0.079 4.273 4.350 0.005 0.000 0.266 11 T C 1.922 176.570 174.700 -0.088 0.000 1.037 11 T CA 1.021 63.096 62.100 -0.041 0.000 1.146 11 T CB -0.146 68.707 68.868 -0.024 0.000 0.865 11 T HN 0.124 nan 8.240 nan 0.000 0.435 12 L N 0.609 121.756 121.223 -0.126 0.000 2.046 12 L HA -0.099 4.244 4.340 0.005 0.000 0.208 12 L C 2.704 179.510 176.870 -0.107 0.000 1.077 12 L CA 1.381 56.135 54.840 -0.143 0.000 0.747 12 L CB -0.494 41.483 42.059 -0.137 0.000 0.896 12 L HN 0.231 nan 8.230 nan 0.000 0.432 13 K N 0.505 120.871 120.400 -0.057 0.000 2.057 13 K HA -0.236 4.087 4.320 0.005 0.000 0.207 13 K C 2.328 178.908 176.600 -0.032 0.000 1.049 13 K CA 1.436 57.707 56.287 -0.027 0.000 0.931 13 K CB -0.039 32.459 32.500 -0.003 0.000 0.714 13 K HN 0.058 nan 8.250 nan 0.000 0.440 14 R N 0.357 120.836 120.500 -0.035 0.000 2.115 14 R HA -0.024 4.319 4.340 0.005 0.000 0.230 14 R C 1.762 178.035 176.300 -0.046 0.000 1.111 14 R CA 1.017 57.099 56.100 -0.029 0.000 0.976 14 R CB -0.045 30.243 30.300 -0.021 0.000 0.870 14 R HN 0.230 nan 8.270 nan 0.000 0.445 15 L N -0.276 120.901 121.223 -0.076 0.000 2.599 15 L HA 0.190 4.533 4.340 0.005 0.000 0.230 15 L C 0.880 177.671 176.870 -0.132 0.000 1.141 15 L CA 0.456 55.232 54.840 -0.107 0.000 0.877 15 L CB 0.251 42.227 42.059 -0.139 0.000 1.009 15 L HN 0.504 nan 8.230 nan 0.000 0.447 16 G N -0.253 108.491 108.800 -0.092 0.000 2.212 16 G HA2 -0.272 3.691 3.960 0.005 0.000 0.255 16 G HA3 -0.272 3.691 3.960 0.005 0.000 0.255 16 G C 0.719 175.571 174.900 -0.081 0.000 1.062 16 G CA 0.166 45.230 45.100 -0.060 0.000 0.815 16 G HN 0.136 nan 8.290 nan 0.000 0.497 17 M N -0.106 119.408 119.600 -0.143 0.000 2.476 17 M HA 0.132 4.615 4.480 0.005 0.000 0.262 17 M C 0.903 177.268 176.300 0.108 0.000 1.111 17 M CA 0.205 55.375 55.300 -0.216 0.000 1.127 17 M CB -0.441 31.808 32.600 -0.587 0.000 1.376 17 M HN 0.279 nan 8.290 nan 0.000 0.465 18 D N 1.213 121.680 120.400 0.110 0.000 2.363 18 D HA 0.288 4.931 4.640 0.005 0.000 0.263 18 D C 1.195 177.603 176.300 0.180 0.000 1.258 18 D CA 1.320 55.422 54.000 0.170 0.000 0.907 18 D CB 0.157 41.019 40.800 0.104 0.000 1.107 18 D HN 0.573 nan 8.370 nan 0.000 0.495 19 G N 3.588 112.517 108.800 0.216 0.000 2.159 19 G HA2 -0.337 3.626 3.960 0.005 0.000 0.256 19 G HA3 -0.337 3.626 3.960 0.005 0.000 0.256 19 G C 0.283 175.277 174.900 0.156 0.000 0.977 19 G CA 0.168 45.355 45.100 0.145 0.000 0.652 19 G HN 0.596 nan 8.290 nan 0.000 0.531 20 Y N 2.405 122.808 120.300 0.173 0.000 2.729 20 Y HA 0.332 4.885 4.550 0.005 0.000 0.331 20 Y C 1.550 177.526 175.900 0.126 0.000 1.208 20 Y CA 0.469 58.657 58.100 0.146 0.000 1.521 20 Y CB 0.362 38.921 38.460 0.165 0.000 1.233 20 Y HN 0.352 nan 8.280 nan 0.000 0.539 21 R N 3.933 124.106 120.500 -0.546 0.000 3.516 21 R HA -0.219 4.124 4.340 0.005 0.000 0.271 21 R C 1.029 177.232 176.300 -0.161 0.000 1.098 21 R CA 1.007 56.893 56.100 -0.357 0.000 0.732 21 R CB -2.270 27.835 30.300 -0.324 0.000 1.152 21 R HN 1.436 nan 8.270 nan 0.000 0.455 22 G N -0.674 108.063 108.800 -0.105 0.000 2.159 22 G HA2 -0.326 3.637 3.960 0.005 0.000 0.256 22 G HA3 -0.326 3.637 3.960 0.005 0.000 0.256 22 G C 0.241 175.100 174.900 -0.069 0.000 0.977 22 G CA 0.305 45.363 45.100 -0.069 0.000 0.652 22 G HN 0.411 nan 8.290 nan 0.000 0.531 23 I N 2.521 123.057 120.570 -0.057 0.000 2.304 23 I HA 0.414 4.587 4.170 0.005 0.000 0.291 23 I C 1.167 177.278 176.117 -0.011 0.000 1.018 23 I CA -0.261 60.940 61.300 -0.166 0.000 1.260 23 I CB 1.526 39.221 38.000 -0.509 0.000 1.390 23 I HN 0.313 nan 8.210 nan 0.000 0.475 24 S N 5.572 121.262 115.700 -0.017 0.000 2.579 24 S HA 0.088 4.561 4.470 0.005 0.000 0.275 24 S C 0.994 175.700 174.600 0.176 0.000 1.345 24 S CA -0.634 57.618 58.200 0.087 0.000 1.031 24 S CB 1.145 64.390 63.200 0.075 0.000 0.892 24 S HN 0.621 nan 8.310 nan 0.000 0.529 25 L N 2.637 124.001 121.223 0.235 0.000 2.042 25 L HA -0.007 4.336 4.340 0.005 0.000 0.210 25 L C 2.672 179.687 176.870 0.240 0.000 1.076 25 L CA 2.469 57.483 54.840 0.289 0.000 0.749 25 L CB -1.550 40.614 42.059 0.175 0.000 0.893 25 L HN 0.972 nan 8.230 nan 0.000 0.432 26 A N -0.739 122.190 122.820 0.181 0.000 1.978 26 A HA -0.239 4.084 4.320 0.005 0.000 0.220 26 A C 2.126 179.803 177.584 0.155 0.000 1.170 26 A CA 1.958 54.112 52.037 0.195 0.000 0.636 26 A CB -0.759 18.361 19.000 0.199 0.000 0.810 26 A HN 0.654 nan 8.150 nan 0.000 0.448 27 N N -1.243 117.524 118.700 0.111 0.000 2.171 27 N HA -0.146 4.597 4.740 0.005 0.000 0.184 27 N C 1.609 177.123 175.510 0.007 0.000 1.021 27 N CA 1.315 54.412 53.050 0.079 0.000 0.854 27 N CB -0.346 38.132 38.487 -0.016 0.000 0.994 27 N HN 0.781 nan 8.380 nan 0.000 0.426 28 W N 1.197 122.497 121.300 0.001 0.000 2.388 28 W HA 0.020 4.682 4.660 0.004 0.000 0.294 28 W C 2.391 178.932 176.519 0.038 0.000 1.212 28 W CA 0.148 57.472 57.345 -0.035 0.000 1.271 28 W CB -0.109 29.326 29.460 -0.043 0.000 1.126 28 W HN 0.000 nan 8.180 nan 0.000 0.535 29 M N -0.805 118.941 119.600 0.243 0.000 2.099 29 M HA -0.192 4.291 4.480 0.005 0.000 0.262 29 M C 2.231 178.481 176.300 -0.084 0.000 1.067 29 M CA 1.242 56.626 55.300 0.140 0.000 1.124 29 M CB -1.937 30.759 32.600 0.160 0.000 1.353 29 M HN 0.191 nan 8.290 nan 0.000 0.410 30 c N 0.666 119.040 118.600 -0.377 0.000 2.429 30 c HA -0.166 4.407 4.570 0.005 0.000 0.277 30 c C 2.828 176.858 174.090 -0.101 0.000 1.262 30 c CA 0.916 56.826 56.329 -0.699 0.000 1.733 30 c CB -1.268 40.955 42.510 -0.478 0.000 2.010 30 c HN 0.526 nan 8.230 nan 0.000 0.483 31 L N 2.077 123.336 121.223 0.060 0.000 1.989 31 L HA 0.029 4.371 4.340 0.005 0.000 0.211 31 L C 2.666 179.575 176.870 0.066 0.000 1.071 31 L CA 2.740 57.633 54.840 0.089 0.000 0.749 31 L CB -1.037 40.986 42.059 -0.061 0.000 0.890 31 L HN 0.352 nan 8.230 nan 0.000 0.431 32 A N -0.537 122.355 122.820 0.119 0.000 1.933 32 A HA -0.257 4.066 4.320 0.005 0.000 0.218 32 A C 2.316 179.803 177.584 -0.162 0.000 1.175 32 A CA 1.964 54.014 52.037 0.022 0.000 0.628 32 A CB -0.644 18.378 19.000 0.036 0.000 0.814 32 A HN 0.512 nan 8.150 nan 0.000 0.444 33 K N -0.788 119.426 120.400 -0.310 0.000 2.026 33 K HA -0.173 4.150 4.320 0.005 0.000 0.208 33 K C 1.575 177.745 176.600 -0.716 0.000 1.048 33 K CA 1.969 57.746 56.287 -0.849 0.000 0.929 33 K CB -0.637 31.420 32.500 -0.738 0.000 0.713 33 K HN 0.615 nan 8.250 nan 0.000 0.439 34 W N 1.188 122.388 121.300 -0.168 0.000 2.476 34 W HA 0.053 4.715 4.660 0.002 0.000 0.281 34 W C 2.100 178.588 176.519 -0.051 0.000 1.230 34 W CA 0.407 57.699 57.345 -0.088 0.000 1.287 34 W CB 0.184 29.612 29.460 -0.054 0.000 1.108 34 W HN 0.107 nan 8.180 nan 0.000 0.567 35 E N -0.316 119.949 120.200 0.108 0.000 2.072 35 E HA -0.115 4.238 4.350 0.005 0.000 0.190 35 E C 1.938 178.565 176.600 0.045 0.000 0.982 35 E CA 1.843 58.309 56.400 0.109 0.000 0.803 35 E CB -0.449 29.318 29.700 0.111 0.000 0.755 35 E HN 0.337 nan 8.360 nan 0.000 0.453 36 S N -2.350 113.321 115.700 -0.048 0.000 2.744 36 S HA 0.321 4.794 4.470 0.005 0.000 0.265 36 S C 1.295 175.818 174.600 -0.129 0.000 1.065 36 S CA 0.450 58.617 58.200 -0.056 0.000 1.191 36 S CB 1.029 64.209 63.200 -0.033 0.000 1.150 36 S HN 0.244 nan 8.310 nan 0.000 0.646 37 G N 1.480 110.104 108.800 -0.294 0.000 2.221 37 G HA2 -0.322 3.641 3.960 0.005 0.000 0.265 37 G HA3 -0.322 3.641 3.960 0.005 0.000 0.265 37 G C 0.265 174.992 174.900 -0.288 0.000 1.041 37 G CA 0.060 44.904 45.100 -0.426 0.000 0.807 37 G HN 1.024 nan 8.290 nan 0.000 0.502 38 Y N -3.132 117.112 120.300 -0.093 0.000 4.272 38 Y HA -0.251 4.302 4.550 0.006 0.000 0.232 38 Y C 0.962 176.876 175.900 0.024 0.000 1.149 38 Y CA 0.461 58.520 58.100 -0.067 0.000 1.961 38 Y CB -1.777 36.677 38.460 -0.011 0.000 1.611 38 Y HN 0.589 nan 8.280 nan 0.000 0.682 39 N N 1.187 119.947 118.700 0.099 0.000 2.424 39 N HA 0.207 4.950 4.740 0.005 0.000 0.271 39 N C 0.875 176.429 175.510 0.073 0.000 0.985 39 N CA 0.246 53.352 53.050 0.093 0.000 0.921 39 N CB 1.375 39.890 38.487 0.046 0.000 1.149 39 N HN 0.211 nan 8.380 nan 0.000 0.492 40 T N 1.200 115.818 114.554 0.108 0.000 2.995 40 T HA -0.121 4.232 4.350 0.005 0.000 0.269 40 T C 1.255 176.003 174.700 0.081 0.000 1.091 40 T CA 0.909 63.062 62.100 0.088 0.000 1.128 40 T CB -0.085 68.860 68.868 0.128 0.000 0.891 40 T HN 0.675 nan 8.240 nan 0.000 0.492 41 R N 1.326 121.870 120.500 0.073 0.000 2.359 41 R HA 0.648 4.991 4.340 0.005 0.000 0.231 41 R C 0.729 177.077 176.300 0.080 0.000 0.913 41 R CA 0.024 56.171 56.100 0.078 0.000 1.075 41 R CB -0.343 29.991 30.300 0.058 0.000 1.087 41 R HN 0.287 nan 8.270 nan 0.000 0.515 42 A N 1.427 124.289 122.820 0.070 0.000 2.524 42 A HA 0.337 4.660 4.320 0.005 0.000 0.250 42 A C 0.106 177.728 177.584 0.062 0.000 1.078 42 A CA 0.339 52.411 52.037 0.057 0.000 0.761 42 A CB 0.001 19.028 19.000 0.045 0.000 1.012 42 A HN 0.526 nan 8.150 nan 0.000 0.500 43 T N 0.262 114.833 114.554 0.029 0.000 2.893 43 T HA 0.669 5.022 4.350 0.005 0.000 0.291 43 T C -0.777 173.903 174.700 -0.033 0.000 1.028 43 T CA -0.880 61.194 62.100 -0.043 0.000 0.995 43 T CB 1.487 70.319 68.868 -0.060 0.000 1.051 43 T HN 0.526 nan 8.240 nan 0.000 0.470 44 N N 0.800 119.458 118.700 -0.069 0.000 2.533 44 N HA 0.322 5.065 4.740 0.005 0.000 0.289 44 N C -1.932 173.585 175.510 0.012 0.000 1.103 44 N CA -0.612 52.438 53.050 -0.001 0.000 0.877 44 N CB 1.417 39.917 38.487 0.022 0.000 1.419 44 N HN 0.783 nan 8.380 nan 0.000 0.517 45 Y N 2.681 122.938 120.300 -0.072 0.000 2.335 45 Y HA 0.331 4.883 4.550 0.004 0.000 0.331 45 Y C -0.338 175.548 175.900 -0.023 0.000 1.094 45 Y CA -0.352 57.713 58.100 -0.058 0.000 1.253 45 Y CB 0.596 39.032 38.460 -0.041 0.000 1.203 45 Y HN 0.438 nan 8.280 nan 0.000 0.508 46 N N 6.180 124.499 118.700 -0.635 0.000 2.589 46 N HA 0.175 4.918 4.740 0.005 0.000 0.232 46 N C 0.496 175.510 175.510 -0.827 0.000 1.015 46 N CA 0.308 53.053 53.050 -0.508 0.000 0.931 46 N CB 1.648 39.978 38.487 -0.263 0.000 1.150 46 N HN 0.897 nan 8.380 nan 0.000 0.512 47 A N 2.176 124.606 122.820 -0.650 0.000 1.986 47 A HA -0.124 4.199 4.320 0.005 0.000 0.220 47 A C 2.107 179.564 177.584 -0.213 0.000 1.171 47 A CA 1.998 53.802 52.037 -0.389 0.000 0.640 47 A CB -0.680 18.287 19.000 -0.055 0.000 0.811 47 A HN 0.605 nan 8.150 nan 0.000 0.451 48 G N 0.244 108.939 108.800 -0.176 0.000 2.440 48 G HA2 -0.230 3.732 3.960 0.005 0.000 0.218 48 G HA3 -0.230 3.732 3.960 0.005 0.000 0.218 48 G C 1.089 175.933 174.900 -0.092 0.000 1.154 48 G CA 1.472 46.512 45.100 -0.099 0.000 0.767 48 G HN 0.721 nan 8.290 nan 0.000 0.552 49 D N -1.697 118.623 120.400 -0.132 0.000 2.503 49 D HA 0.053 4.696 4.640 0.005 0.000 0.218 49 D C 0.949 177.195 176.300 -0.090 0.000 1.183 49 D CA -0.423 53.523 54.000 -0.091 0.000 0.827 49 D CB -0.169 40.590 40.800 -0.069 0.000 1.034 49 D HN 0.275 nan 8.370 nan 0.000 0.510 50 R N 0.067 120.478 120.500 -0.147 0.000 3.776 50 R HA -0.136 4.207 4.340 0.005 0.000 0.312 50 R C -0.156 176.175 176.300 0.052 0.000 1.181 50 R CA 0.997 57.092 56.100 -0.009 0.000 0.836 50 R CB -2.826 27.530 30.300 0.094 0.000 1.324 50 R HN 0.492 nan 8.270 nan 0.000 0.501 51 S N -0.968 114.687 115.700 -0.075 0.000 2.681 51 S HA 0.740 5.213 4.470 0.005 0.000 0.299 51 S C 0.053 174.661 174.600 0.013 0.000 1.113 51 S CA -0.560 57.643 58.200 0.004 0.000 1.013 51 S CB 2.876 66.053 63.200 -0.038 0.000 1.076 51 S HN 0.102 nan 8.310 nan 0.000 0.534 52 T N 1.706 116.304 114.554 0.073 0.000 2.893 52 T HA 0.486 4.839 4.350 0.005 0.000 0.293 52 T C -1.639 172.973 174.700 -0.146 0.000 1.027 52 T CA -0.724 61.338 62.100 -0.065 0.000 0.988 52 T CB 1.365 70.115 68.868 -0.197 0.000 1.043 52 T HN 0.636 nan 8.240 nan 0.000 0.461 53 D N 1.780 122.081 120.400 -0.165 0.000 2.198 53 D HA 0.359 5.002 4.640 0.005 0.000 0.245 53 D C -0.897 175.322 176.300 -0.135 0.000 1.079 53 D CA 0.022 54.021 54.000 -0.001 0.000 0.854 53 D CB 1.045 41.898 40.800 0.089 0.000 1.148 53 D HN 0.436 nan 8.370 nan 0.000 0.456 54 Y N 0.435 120.847 120.300 0.187 0.000 2.376 54 Y HA 0.499 5.052 4.550 0.006 0.000 0.340 54 Y C 1.153 177.146 175.900 0.155 0.000 0.965 54 Y CA -0.362 57.831 58.100 0.156 0.000 1.078 54 Y CB 2.100 40.646 38.460 0.143 0.000 1.193 54 Y HN 0.648 nan 8.280 nan 0.000 0.452 55 G N 1.978 110.937 108.800 0.265 0.000 2.681 55 G HA2 -0.293 3.669 3.960 0.005 0.000 0.220 55 G HA3 -0.293 3.669 3.960 0.005 0.000 0.220 55 G C 0.614 175.558 174.900 0.073 0.000 1.353 55 G CA -0.108 45.090 45.100 0.164 0.000 0.872 55 G HN 0.838 nan 8.290 nan 0.000 0.557 56 I N -0.543 119.991 120.570 -0.059 0.000 2.335 56 I HA -0.024 4.148 4.170 0.005 0.000 0.251 56 I C 2.062 177.975 176.117 -0.340 0.000 1.129 56 I CA 1.937 63.077 61.300 -0.266 0.000 1.402 56 I CB -0.151 37.557 38.000 -0.487 0.000 1.069 56 I HN 0.409 nan 8.210 nan 0.000 0.424 57 F N 0.006 119.993 119.950 0.062 0.000 2.695 57 F HA 0.187 4.718 4.527 0.005 0.000 0.303 57 F C 0.592 176.528 175.800 0.226 0.000 1.091 57 F CA -0.465 57.557 58.000 0.037 0.000 1.300 57 F CB 0.303 39.322 39.000 0.032 0.000 1.071 57 F HN -0.048 nan 8.300 nan 0.000 0.578 58 Q N 1.352 121.370 119.800 0.363 0.000 2.453 58 Q HA -0.203 4.140 4.340 0.005 0.000 0.330 58 Q C -0.314 175.990 176.000 0.507 0.000 1.417 58 Q CA 0.644 56.670 55.803 0.372 0.000 0.902 58 Q CB -1.894 27.032 28.738 0.314 0.000 1.154 58 Q HN 0.518 nan 8.270 nan 0.000 0.395 59 I N 1.136 122.005 120.570 0.498 0.000 2.496 59 I HA 0.048 4.221 4.170 0.005 0.000 0.285 59 I C 1.313 177.709 176.117 0.465 0.000 1.080 59 I CA 0.046 61.624 61.300 0.464 0.000 1.404 59 I CB 0.499 38.730 38.000 0.384 0.000 1.403 59 I HN 0.165 nan 8.210 nan 0.000 0.539 60 N N 3.929 122.916 118.700 0.479 0.000 2.514 60 N HA 0.001 4.744 4.740 0.005 0.000 0.277 60 N C 1.026 176.754 175.510 0.362 0.000 1.126 60 N CA -0.066 53.220 53.050 0.393 0.000 0.978 60 N CB 1.265 39.946 38.487 0.323 0.000 1.106 60 N HN 0.707 nan 8.380 nan 0.000 0.461 61 S N 3.311 119.185 115.700 0.289 0.000 2.515 61 S HA -0.096 4.377 4.470 0.005 0.000 0.231 61 S C 1.705 176.293 174.600 -0.019 0.000 0.987 61 S CA 0.399 58.723 58.200 0.206 0.000 0.936 61 S CB 0.000 63.389 63.200 0.315 0.000 0.766 61 S HN 0.690 nan 8.310 nan 0.000 0.528 62 R N -0.112 120.282 120.500 -0.178 0.000 2.115 62 R HA -0.003 4.340 4.340 0.005 0.000 0.226 62 R C 1.059 176.883 176.300 -0.793 0.000 1.100 62 R CA 1.495 57.272 56.100 -0.539 0.000 0.980 62 R CB -0.095 29.721 30.300 -0.806 0.000 0.875 62 R HN 0.634 nan 8.270 nan 0.000 0.445 63 Y N -3.614 116.463 120.300 -0.373 0.000 2.585 63 Y HA 0.152 4.705 4.550 0.004 0.000 0.272 63 Y C 1.222 176.643 175.900 -0.799 0.000 1.119 63 Y CA -0.541 57.110 58.100 -0.748 0.000 1.255 63 Y CB 0.046 37.732 38.460 -1.290 0.000 1.284 63 Y HN 0.007 nan 8.280 nan 0.000 0.499 64 W N 0.138 121.510 121.300 0.121 0.000 2.640 64 W HA 0.259 4.921 4.660 0.004 0.000 0.271 64 W C 0.555 177.084 176.519 0.017 0.000 1.218 64 W CA 0.078 57.458 57.345 0.058 0.000 1.382 64 W CB 0.104 29.611 29.460 0.077 0.000 1.067 64 W HN -0.004 nan 8.180 nan 0.000 0.590 65 c N -0.403 118.315 118.600 0.196 0.000 2.994 65 c HA 0.648 5.221 4.570 0.005 0.000 0.304 65 c C -0.550 173.557 174.090 0.028 0.000 1.273 65 c CA -1.389 54.994 56.329 0.091 0.000 1.537 65 c CB 0.942 43.486 42.510 0.057 0.000 2.001 65 c HN 0.172 nan 8.230 nan 0.000 0.471 66 N N 1.040 119.739 118.700 -0.002 0.000 2.426 66 N HA 0.457 5.200 4.740 0.005 0.000 0.275 66 N C 0.051 175.542 175.510 -0.033 0.000 1.019 66 N CA -0.040 53.005 53.050 -0.008 0.000 0.941 66 N CB 1.010 39.499 38.487 0.004 0.000 1.123 66 N HN 0.874 nan 8.380 nan 0.000 0.486 67 D N 1.988 122.390 120.400 0.002 0.000 2.503 67 D HA 0.197 4.840 4.640 0.005 0.000 0.218 67 D C 1.181 177.504 176.300 0.038 0.000 1.183 67 D CA 0.258 54.269 54.000 0.018 0.000 0.827 67 D CB -0.365 40.501 40.800 0.109 0.000 1.034 67 D HN 0.673 nan 8.370 nan 0.000 0.510 68 G N 2.183 110.998 108.800 0.025 0.000 2.382 68 G HA2 -0.467 3.496 3.960 0.005 0.000 0.259 68 G HA3 -0.467 3.496 3.960 0.005 0.000 0.259 68 G C 1.078 175.994 174.900 0.026 0.000 1.009 68 G CA 1.026 46.138 45.100 0.020 0.000 0.625 68 G HN 0.632 nan 8.290 nan 0.000 0.541 69 K N 0.036 120.464 120.400 0.045 0.000 2.358 69 K HA 0.344 4.667 4.320 0.005 0.000 0.197 69 K C 0.148 176.783 176.600 0.059 0.000 1.025 69 K CA 0.596 56.912 56.287 0.048 0.000 1.104 69 K CB 0.339 32.869 32.500 0.050 0.000 0.855 69 K HN 0.231 nan 8.250 nan 0.000 0.531 70 T N 4.132 118.718 114.554 0.053 0.000 2.743 70 T HA 0.276 4.629 4.350 0.005 0.000 0.293 70 T C -2.557 172.138 174.700 -0.009 0.000 0.945 70 T CA -1.484 60.636 62.100 0.034 0.000 1.030 70 T CB 1.342 70.224 68.868 0.024 0.000 0.912 70 T HN 0.060 nan 8.240 nan 0.000 0.483 71 P HA 0.258 nan 4.420 nan 0.000 0.268 71 P C 0.951 178.214 177.300 -0.061 0.000 1.205 71 P CA 0.188 63.272 63.100 -0.027 0.000 0.771 71 P CB 0.305 31.995 31.700 -0.017 0.000 0.858 72 G N 1.709 110.476 108.800 -0.055 0.000 2.379 72 G HA2 -0.098 3.865 3.960 0.005 0.000 0.297 72 G HA3 -0.098 3.865 3.960 0.005 0.000 0.297 72 G C 0.406 175.234 174.900 -0.120 0.000 1.004 72 G CA 0.189 45.246 45.100 -0.072 0.000 0.921 72 G HN 0.831 nan 8.290 nan 0.000 0.511 73 A N -1.264 121.483 122.820 -0.122 0.000 2.279 73 A HA 0.941 5.264 4.320 0.005 0.000 0.303 73 A C 0.629 178.132 177.584 -0.136 0.000 1.108 73 A CA 0.091 52.020 52.037 -0.180 0.000 0.830 73 A CB 1.585 20.495 19.000 -0.150 0.000 1.106 73 A HN 1.806 nan 8.150 nan 0.000 0.493 74 V N -0.921 118.889 119.914 -0.174 0.000 3.166 74 V HA 0.760 4.883 4.120 0.005 0.000 0.317 74 V C -0.334 175.696 176.094 -0.108 0.000 1.136 74 V CA -0.899 61.333 62.300 -0.113 0.000 1.035 74 V CB 2.010 33.770 31.823 -0.105 0.000 1.110 74 V HN 0.816 nan 8.190 nan 0.000 0.450 75 N N 0.135 118.795 118.700 -0.067 0.000 2.791 75 N HA 0.526 5.269 4.740 0.005 0.000 0.265 75 N C 0.532 175.965 175.510 -0.129 0.000 1.580 75 N CA 0.212 53.236 53.050 -0.043 0.000 0.809 75 N CB 0.985 39.485 38.487 0.021 0.000 1.178 75 N HN 1.000 nan 8.380 nan 0.000 0.499 76 A N 0.212 122.949 122.820 -0.138 0.000 2.019 76 A HA -0.096 4.227 4.320 0.005 0.000 0.219 76 A C 1.845 179.258 177.584 -0.285 0.000 1.164 76 A CA 1.147 53.074 52.037 -0.183 0.000 0.644 76 A CB -0.455 18.524 19.000 -0.035 0.000 0.805 76 A HN 0.645 nan 8.150 nan 0.000 0.449 77 c N -1.650 116.917 118.600 -0.055 0.000 2.618 77 c HA 0.221 4.794 4.570 0.005 0.000 0.264 77 c C 0.621 174.680 174.090 -0.052 0.000 1.334 77 c CA 0.147 56.463 56.329 -0.023 0.000 1.731 77 c CB -2.044 40.538 42.510 0.119 0.000 1.852 77 c HN 0.809 nan 8.230 nan 0.000 0.566 78 H N -0.860 118.264 119.070 0.091 0.000 2.677 78 H HA -0.149 4.410 4.556 0.005 0.000 0.321 78 H C -0.459 174.894 175.328 0.042 0.000 1.171 78 H CA 0.237 56.318 56.048 0.054 0.000 1.139 78 H CB -1.713 28.076 29.762 0.044 0.000 1.515 78 H HN 0.464 nan 8.280 nan 0.000 0.423 79 L N -0.214 121.072 121.223 0.106 0.000 2.393 79 L HA 0.445 4.788 4.340 0.005 0.000 0.260 79 L C 0.321 177.206 176.870 0.024 0.000 1.002 79 L CA -0.930 53.948 54.840 0.063 0.000 0.818 79 L CB 2.172 44.264 42.059 0.054 0.000 1.369 79 L HN 0.216 nan 8.230 nan 0.000 0.412 80 S N -0.264 115.435 115.700 -0.002 0.000 2.580 80 S HA 0.080 4.552 4.470 0.005 0.000 0.274 80 S C 1.074 175.610 174.600 -0.107 0.000 1.329 80 S CA -0.641 57.533 58.200 -0.044 0.000 1.036 80 S CB 0.995 64.173 63.200 -0.036 0.000 0.919 80 S HN 0.724 nan 8.310 nan 0.000 0.515 81 c N 3.408 121.871 118.600 -0.227 0.000 2.419 81 c HA -0.008 4.565 4.570 0.005 0.000 0.283 81 c C 3.010 176.846 174.090 -0.423 0.000 1.373 81 c CA 0.943 56.977 56.329 -0.493 0.000 1.781 81 c CB -1.884 39.939 42.510 -1.145 0.000 1.886 81 c HN 0.996 nan 8.230 nan 0.000 0.520 82 S N 1.031 116.591 115.700 -0.233 0.000 2.383 82 S HA -0.146 4.327 4.470 0.005 0.000 0.229 82 S C 2.057 176.629 174.600 -0.046 0.000 1.030 82 S CA 1.475 59.614 58.200 -0.102 0.000 1.002 82 S CB -0.252 62.919 63.200 -0.049 0.000 0.829 82 S HN 0.652 nan 8.310 nan 0.000 0.467 83 A N 0.931 123.726 122.820 -0.043 0.000 2.076 83 A HA 0.070 4.393 4.320 0.005 0.000 0.220 83 A C 1.833 179.428 177.584 0.020 0.000 1.160 83 A CA 1.122 53.157 52.037 -0.003 0.000 0.653 83 A CB -0.561 18.442 19.000 0.004 0.000 0.801 83 A HN 0.607 nan 8.150 nan 0.000 0.455 84 L N -0.870 120.363 121.223 0.016 0.000 2.627 84 L HA 0.184 4.527 4.340 0.005 0.000 0.232 84 L C 0.881 177.815 176.870 0.106 0.000 1.150 84 L CA 0.015 54.901 54.840 0.077 0.000 0.917 84 L CB -0.049 42.082 42.059 0.120 0.000 1.104 84 L HN 0.318 nan 8.230 nan 0.000 0.445 85 L N -1.129 120.143 121.223 0.082 0.000 2.906 85 L HA 0.222 4.565 4.340 0.005 0.000 0.255 85 L C 0.595 177.505 176.870 0.067 0.000 1.166 85 L CA -0.148 54.751 54.840 0.098 0.000 0.977 85 L CB 0.251 42.380 42.059 0.117 0.000 1.313 85 L HN 0.282 nan 8.230 nan 0.000 0.549 86 Q N 0.182 120.015 119.800 0.054 0.000 2.382 86 Q HA 0.020 4.363 4.340 0.005 0.000 0.229 86 Q C 0.140 176.171 176.000 0.051 0.000 1.006 86 Q CA -0.351 55.478 55.803 0.042 0.000 0.916 86 Q CB 1.220 29.979 28.738 0.035 0.000 1.235 86 Q HN 0.011 nan 8.270 nan 0.000 0.512 87 D N 0.140 120.559 120.400 0.032 0.000 2.194 87 D HA -0.086 4.557 4.640 0.005 0.000 0.204 87 D C 0.151 176.491 176.300 0.067 0.000 0.964 87 D CA 0.833 54.846 54.000 0.022 0.000 0.846 87 D CB 0.069 40.848 40.800 -0.036 0.000 0.962 87 D HN 0.326 nan 8.370 nan 0.000 0.490 88 N N 1.292 120.025 118.700 0.054 0.000 2.430 88 N HA 0.014 4.756 4.740 0.005 0.000 0.265 88 N C 0.797 176.353 175.510 0.077 0.000 1.100 88 N CA -0.118 52.974 53.050 0.069 0.000 0.961 88 N CB 0.697 39.205 38.487 0.035 0.000 1.075 88 N HN 0.134 nan 8.380 nan 0.000 0.478 89 I N 1.324 121.951 120.570 0.095 0.000 3.810 89 I HA 0.211 4.384 4.170 0.005 0.000 0.322 89 I C 1.434 177.559 176.117 0.012 0.000 1.288 89 I CA -0.294 61.030 61.300 0.040 0.000 1.143 89 I CB -0.029 37.951 38.000 -0.033 0.000 1.012 89 I HN 0.335 nan 8.210 nan 0.000 0.423 90 A N 2.108 124.934 122.820 0.010 0.000 1.873 90 A HA -0.230 4.093 4.320 0.005 0.000 0.218 90 A C 1.951 179.527 177.584 -0.014 0.000 1.193 90 A CA 2.346 54.375 52.037 -0.013 0.000 0.629 90 A CB -0.622 18.373 19.000 -0.007 0.000 0.826 90 A HN 0.524 nan 8.150 nan 0.000 0.447 91 D N -0.176 120.229 120.400 0.008 0.000 2.144 91 D HA -0.005 4.638 4.640 0.005 0.000 0.200 91 D C 2.236 178.554 176.300 0.030 0.000 0.978 91 D CA 1.369 55.378 54.000 0.015 0.000 0.833 91 D CB -0.447 40.369 40.800 0.026 0.000 0.961 91 D HN 0.441 nan 8.370 nan 0.000 0.470 92 A N 0.810 123.666 122.820 0.060 0.000 1.902 92 A HA -0.134 4.189 4.320 0.005 0.000 0.217 92 A C 2.544 180.205 177.584 0.128 0.000 1.181 92 A CA 1.097 53.214 52.037 0.134 0.000 0.623 92 A CB -0.719 18.370 19.000 0.149 0.000 0.818 92 A HN 0.138 nan 8.150 nan 0.000 0.443 93 V N -0.317 119.624 119.914 0.044 0.000 2.358 93 V HA -0.210 3.913 4.120 0.005 0.000 0.246 93 V C 3.051 179.002 176.094 -0.239 0.000 1.047 93 V CA 1.865 64.089 62.300 -0.126 0.000 1.035 93 V CB -1.049 30.676 31.823 -0.165 0.000 0.658 93 V HN 0.614 nan 8.190 nan 0.000 0.452 94 A N -1.392 121.339 122.820 -0.149 0.000 1.933 94 A HA -0.285 4.038 4.320 0.005 0.000 0.218 94 A C 2.383 179.892 177.584 -0.124 0.000 1.175 94 A CA 2.079 54.027 52.037 -0.148 0.000 0.628 94 A CB -1.085 17.871 19.000 -0.073 0.000 0.814 94 A HN 0.611 nan 8.150 nan 0.000 0.444 95 c N -0.984 117.572 118.600 -0.075 0.000 2.457 95 c HA 0.228 4.801 4.570 0.005 0.000 0.278 95 c C 3.159 177.154 174.090 -0.158 0.000 1.309 95 c CA 0.935 57.231 56.329 -0.056 0.000 1.735 95 c CB -1.239 41.289 42.510 0.030 0.000 1.992 95 c HN 0.671 nan 8.230 nan 0.000 0.493 96 A N 0.341 123.049 122.820 -0.187 0.000 1.933 96 A HA -0.166 4.157 4.320 0.005 0.000 0.218 96 A C 2.217 179.691 177.584 -0.182 0.000 1.175 96 A CA 1.714 53.612 52.037 -0.230 0.000 0.628 96 A CB -0.550 18.052 19.000 -0.663 0.000 0.814 96 A HN 0.750 nan 8.150 nan 0.000 0.444 97 K N -0.892 119.325 120.400 -0.305 0.000 2.057 97 K HA -0.177 4.146 4.320 0.005 0.000 0.207 97 K C 2.340 178.943 176.600 0.006 0.000 1.049 97 K CA 1.532 57.659 56.287 -0.266 0.000 0.931 97 K CB -0.149 31.967 32.500 -0.639 0.000 0.714 97 K HN 0.351 nan 8.250 nan 0.000 0.440 98 R N 1.491 121.948 120.500 -0.070 0.000 2.081 98 R HA -0.076 4.267 4.340 0.005 0.000 0.235 98 R C 1.950 178.179 176.300 -0.119 0.000 1.131 98 R CA 1.835 57.926 56.100 -0.014 0.000 0.960 98 R CB -0.793 29.517 30.300 0.016 0.000 0.856 98 R HN 0.173 nan 8.270 nan 0.000 0.436 99 A N 0.292 122.842 122.820 -0.450 0.000 1.908 99 A HA -0.124 4.199 4.320 0.005 0.000 0.218 99 A C 2.157 179.541 177.584 -0.333 0.000 1.181 99 A CA 1.967 53.440 52.037 -0.941 0.000 0.627 99 A CB -0.908 17.301 19.000 -1.319 0.000 0.818 99 A HN 0.376 nan 8.150 nan 0.000 0.445 100 V N -3.097 116.782 119.914 -0.057 0.000 3.573 100 V HA 0.110 4.233 4.120 0.005 0.000 0.270 100 V C 1.845 177.965 176.094 0.043 0.000 1.221 100 V CA 1.469 63.791 62.300 0.037 0.000 1.163 100 V CB -0.897 31.021 31.823 0.159 0.000 0.847 100 V HN 0.472 nan 8.190 nan 0.000 0.468 101 R N 0.305 120.847 120.500 0.070 0.000 2.316 101 R HA 0.049 4.392 4.340 0.005 0.000 0.202 101 R C 0.204 176.527 176.300 0.040 0.000 1.029 101 R CA 0.433 56.571 56.100 0.063 0.000 1.018 101 R CB -0.049 30.312 30.300 0.101 0.000 0.888 101 R HN 0.566 nan 8.270 nan 0.000 0.471 102 D N -0.426 120.000 120.400 0.043 0.000 2.329 102 D HA 0.059 4.702 4.640 0.005 0.000 0.246 102 D C -1.308 174.989 176.300 -0.004 0.000 1.111 102 D CA -1.902 52.124 54.000 0.043 0.000 0.941 102 D CB 1.041 41.898 40.800 0.094 0.000 1.169 102 D HN -0.118 nan 8.370 nan 0.000 0.441 103 P HA -0.226 nan 4.420 nan 0.000 0.217 103 P C 0.926 178.202 177.300 -0.041 0.000 1.151 103 P CA 1.383 64.467 63.100 -0.027 0.000 0.849 103 P CB 0.383 32.069 31.700 -0.023 0.000 0.787 104 Q N -0.761 119.012 119.800 -0.046 0.000 2.167 104 Q HA 0.033 4.375 4.340 0.005 0.000 0.202 104 Q C 1.519 177.466 176.000 -0.089 0.000 0.970 104 Q CA 0.975 56.743 55.803 -0.058 0.000 0.855 104 Q CB -0.439 28.260 28.738 -0.064 0.000 0.911 104 Q HN 0.298 nan 8.270 nan 0.000 0.438 105 G N 1.123 109.866 108.800 -0.096 0.000 2.550 105 G HA2 -0.378 3.585 3.960 0.005 0.000 0.277 105 G HA3 -0.378 3.585 3.960 0.005 0.000 0.277 105 G C 0.479 175.278 174.900 -0.169 0.000 1.190 105 G CA 0.159 45.178 45.100 -0.135 0.000 0.971 105 G HN 0.404 nan 8.290 nan 0.000 0.559 106 I N 1.418 121.780 120.570 -0.346 0.000 2.916 106 I HA 0.079 4.252 4.170 0.005 0.000 0.267 106 I C 2.604 178.549 176.117 -0.286 0.000 1.263 106 I CA 1.390 62.413 61.300 -0.463 0.000 1.471 106 I CB -0.161 37.122 38.000 -1.196 0.000 1.089 106 I HN 0.472 nan 8.210 nan 0.000 0.468 107 R N 0.320 120.697 120.500 -0.204 0.000 2.285 107 R HA -0.009 4.334 4.340 0.005 0.000 0.213 107 R C 2.244 178.601 176.300 0.094 0.000 1.068 107 R CA 0.808 56.945 56.100 0.062 0.000 1.004 107 R CB -0.298 30.042 30.300 0.065 0.000 0.873 107 R HN 0.438 nan 8.270 nan 0.000 0.467 108 A N 0.600 123.412 122.820 -0.013 0.000 2.024 108 A HA -0.135 4.188 4.320 0.005 0.000 0.220 108 A C 0.373 177.897 177.584 -0.100 0.000 1.164 108 A CA 0.653 52.604 52.037 -0.143 0.000 0.643 108 A CB -0.173 18.598 19.000 -0.382 0.000 0.806 108 A HN 0.294 nan 8.150 nan 0.000 0.451 109 W N 0.138 121.471 121.300 0.055 0.000 2.308 109 W HA 0.374 5.036 4.660 0.004 0.000 0.311 109 W C 0.604 177.219 176.519 0.160 0.000 1.088 109 W CA -0.766 56.649 57.345 0.118 0.000 1.309 109 W CB 1.125 30.665 29.460 0.133 0.000 1.229 109 W HN -0.019 nan 8.180 nan 0.000 0.427 110 V N 3.773 123.868 119.914 0.302 0.000 2.490 110 V HA -0.315 3.808 4.120 0.005 0.000 0.250 110 V C 2.298 178.508 176.094 0.193 0.000 1.061 110 V CA 2.421 64.845 62.300 0.207 0.000 1.064 110 V CB -0.940 30.958 31.823 0.125 0.000 0.670 110 V HN 0.710 nan 8.190 nan 0.000 0.461 111 A N -0.959 122.005 122.820 0.240 0.000 1.972 111 A HA -0.280 4.043 4.320 0.005 0.000 0.219 111 A C 1.921 179.572 177.584 0.112 0.000 1.169 111 A CA 1.834 53.963 52.037 0.154 0.000 0.635 111 A CB -0.813 18.317 19.000 0.215 0.000 0.810 111 A HN 0.757 nan 8.150 nan 0.000 0.446 112 W N 0.656 121.995 121.300 0.066 0.000 2.381 112 W HA -0.152 4.511 4.660 0.005 0.000 0.301 112 W C 2.255 178.755 176.519 -0.032 0.000 1.205 112 W CA 1.860 59.205 57.345 -0.001 0.000 1.285 112 W CB -0.136 29.331 29.460 0.011 0.000 1.133 112 W HN 0.256 nan 8.180 nan 0.000 0.521 113 R N 0.207 120.730 120.500 0.040 0.000 2.073 113 R HA -0.181 4.162 4.340 0.005 0.000 0.234 113 R C 2.007 178.153 176.300 -0.257 0.000 1.134 113 R CA 1.994 58.009 56.100 -0.143 0.000 0.952 113 R CB -0.772 29.566 30.300 0.063 0.000 0.850 113 R HN 0.175 nan 8.270 nan 0.000 0.433 114 N N 0.218 118.806 118.700 -0.187 0.000 2.106 114 N HA -0.114 4.629 4.740 0.005 0.000 0.188 114 N C 1.428 176.728 175.510 -0.350 0.000 1.029 114 N CA 1.274 54.188 53.050 -0.227 0.000 0.848 114 N CB -0.061 38.315 38.487 -0.185 0.000 1.007 114 N HN 0.208 nan 8.380 nan 0.000 0.423 115 R N -0.690 119.537 120.500 -0.456 0.000 2.308 115 R HA 0.324 4.666 4.340 0.005 0.000 0.202 115 R C 1.157 177.178 176.300 -0.465 0.000 0.898 115 R CA 0.196 55.922 56.100 -0.624 0.000 1.046 115 R CB -0.302 29.235 30.300 -1.272 0.000 1.026 115 R HN 0.288 nan 8.270 nan 0.000 0.512 116 c N 0.034 118.294 118.600 -0.566 0.000 2.878 116 c HA 0.189 4.762 4.570 0.005 0.000 0.490 116 c C 1.214 174.854 174.090 -0.749 0.000 1.339 116 c CA -0.461 55.513 56.329 -0.591 0.000 2.353 116 c CB 0.076 42.156 42.510 -0.718 0.000 3.174 116 c HN 0.409 nan 8.230 nan 0.000 0.569 117 Q N 2.022 121.102 119.800 -1.200 0.000 2.286 117 Q HA 0.010 4.353 4.340 0.005 0.000 0.290 117 Q C 0.102 175.856 176.000 -0.411 0.000 1.049 117 Q CA 0.998 56.217 55.803 -0.974 0.000 0.923 117 Q CB -0.055 28.108 28.738 -0.958 0.000 1.183 117 Q HN 0.678 nan 8.270 nan 0.000 0.383 118 N N 1.215 119.780 118.700 -0.225 0.000 2.778 118 N HA -0.240 4.503 4.740 0.005 0.000 0.249 118 N C -0.899 174.554 175.510 -0.095 0.000 1.069 118 N CA 0.860 53.841 53.050 -0.115 0.000 0.831 118 N CB -0.472 37.953 38.487 -0.102 0.000 1.142 118 N HN 0.562 nan 8.380 nan 0.000 0.573 119 R N 0.463 120.897 120.500 -0.109 0.000 2.691 119 R HA 0.301 4.644 4.340 0.005 0.000 0.259 119 R C -0.529 175.772 176.300 0.001 0.000 1.048 119 R CA -0.804 55.263 56.100 -0.056 0.000 1.086 119 R CB 0.599 30.860 30.300 -0.064 0.000 1.166 119 R HN -0.029 nan 8.270 nan 0.000 0.526 120 D N 1.614 122.027 120.400 0.022 0.000 2.402 120 D HA 0.051 4.694 4.640 0.005 0.000 0.235 120 D C 0.773 177.129 176.300 0.093 0.000 1.226 120 D CA -0.255 53.771 54.000 0.043 0.000 0.918 120 D CB 0.995 41.807 40.800 0.020 0.000 1.043 120 D HN 0.370 nan 8.370 nan 0.000 0.506 121 V N 1.932 121.937 119.914 0.152 0.000 3.633 121 V HA 0.172 4.295 4.120 0.005 0.000 0.283 121 V C 1.913 178.173 176.094 0.276 0.000 1.305 121 V CA 0.035 62.525 62.300 0.318 0.000 1.153 121 V CB -0.553 31.466 31.823 0.328 0.000 0.950 121 V HN 0.301 nan 8.190 nan 0.000 0.432 122 R N 1.829 122.408 120.500 0.132 0.000 2.127 122 R HA -0.212 4.131 4.340 0.005 0.000 0.238 122 R C 2.430 178.761 176.300 0.052 0.000 1.134 122 R CA 2.040 58.197 56.100 0.094 0.000 0.975 122 R CB -0.432 29.900 30.300 0.053 0.000 0.865 122 R HN 0.879 nan 8.270 nan 0.000 0.447 123 Q N -0.242 119.533 119.800 -0.042 0.000 2.248 123 Q HA -0.224 4.119 4.340 0.005 0.000 0.208 123 Q C 1.070 176.973 176.000 -0.163 0.000 0.984 123 Q CA 1.720 57.432 55.803 -0.152 0.000 0.875 123 Q CB -0.463 28.104 28.738 -0.284 0.000 0.910 123 Q HN 0.436 nan 8.270 nan 0.000 0.433 124 Y N 0.904 121.256 120.300 0.085 0.000 2.439 124 Y HA -0.049 4.503 4.550 0.004 0.000 0.292 124 Y C 2.192 178.133 175.900 0.068 0.000 1.130 124 Y CA 1.086 59.246 58.100 0.100 0.000 1.254 124 Y CB 0.355 38.898 38.460 0.139 0.000 1.000 124 Y HN 0.253 nan 8.280 nan 0.000 0.554 125 V N -4.095 115.924 119.914 0.175 0.000 3.556 125 V HA 0.212 4.334 4.120 0.005 0.000 0.287 125 V C 0.363 176.494 176.094 0.062 0.000 1.422 125 V CA -0.360 62.005 62.300 0.109 0.000 1.038 125 V CB -0.101 31.790 31.823 0.113 0.000 0.850 125 V HN -0.093 nan 8.190 nan 0.000 0.437 126 Q N 2.100 121.927 119.800 0.046 0.000 2.263 126 Q HA 0.371 4.713 4.340 0.005 0.000 0.289 126 Q C 1.450 177.460 176.000 0.018 0.000 1.061 126 Q CA 1.460 57.278 55.803 0.025 0.000 0.927 126 Q CB 0.359 29.103 28.738 0.010 0.000 1.154 126 Q HN 1.039 nan 8.270 nan 0.000 0.378 127 G N 1.869 110.679 108.800 0.016 0.000 2.184 127 G HA2 -0.320 3.643 3.960 0.005 0.000 0.264 127 G HA3 -0.320 3.643 3.960 0.005 0.000 0.264 127 G C 0.746 175.653 174.900 0.012 0.000 0.975 127 G CA 0.223 45.330 45.100 0.012 0.000 0.642 127 G HN 0.664 nan 8.290 nan 0.000 0.536 128 c N 0.608 119.217 118.600 0.016 0.000 2.618 128 c HA 0.542 5.115 4.570 0.005 0.000 0.264 128 c C 2.277 176.374 174.090 0.012 0.000 1.334 128 c CA 0.517 56.853 56.329 0.012 0.000 1.731 128 c CB -0.916 41.601 42.510 0.012 0.000 1.852 128 c HN 2.081 nan 8.230 nan 0.000 0.566 129 G N 1.429 110.238 108.800 0.015 0.000 2.225 129 G HA2 -0.142 3.821 3.960 0.005 0.000 0.264 129 G HA3 -0.142 3.821 3.960 0.005 0.000 0.264 129 G C -0.019 174.890 174.900 0.016 0.000 1.060 129 G CA 0.611 45.719 45.100 0.014 0.000 0.833 129 G HN 0.964 nan 8.290 nan 0.000 0.498 130 V N 0.000 119.927 119.914 0.021 0.000 2.409 130 V HA 0.000 4.123 4.120 0.005 0.000 0.244 130 V CA 0.000 62.315 62.300 0.025 0.000 1.235 130 V CB 0.000 31.839 31.823 0.027 0.000 1.184 130 V HN 0.000 nan 8.190 nan 0.000 0.556