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 1gaz_1_A DATA FIRST_RESID 1 DATA SEQUENCE KIFERcELAR TLKRLGMDGY RGISLANWMc LAKWESGYNT RATNYNAGDR DATA SEQUENCE STDYGIFQIN SRYWcNDGKT PGAVNAcHLS cSALLQDNIA DAVAcAKRVV 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 0.000 176.564 176.600 -0.059 0.000 0.988 1 K CA 0.000 56.218 56.287 -0.114 0.000 0.838 1 K CB 0.000 32.341 32.500 -0.265 0.000 1.064 2 I N 5.658 126.190 120.570 -0.063 0.000 2.390 2 I HA 0.348 4.521 4.170 0.005 0.000 0.283 2 I C -1.069 175.070 176.117 0.036 0.000 1.016 2 I CA -0.555 60.777 61.300 0.053 0.000 1.151 2 I CB 0.047 38.081 38.000 0.056 0.000 1.293 2 I HN 0.600 nan 8.210 nan 0.000 0.458 3 F N 5.797 125.750 119.950 0.006 0.000 2.545 3 F HA 0.135 4.664 4.527 0.004 0.000 0.348 3 F C 1.301 177.069 175.800 -0.052 0.000 1.163 3 F CA 0.290 58.255 58.000 -0.058 0.000 1.331 3 F CB 0.507 39.412 39.000 -0.157 0.000 1.138 3 F HN 0.411 nan 8.300 nan 0.000 0.602 4 E N 1.533 121.803 120.200 0.117 0.000 2.283 4 E HA 0.167 4.519 4.350 0.005 0.000 0.271 4 E C 0.913 177.468 176.600 -0.075 0.000 1.031 4 E CA -0.631 55.797 56.400 0.047 0.000 0.868 4 E CB 1.447 31.163 29.700 0.026 0.000 1.094 4 E HN 0.567 nan 8.360 nan 0.000 0.401 5 R N 1.441 121.880 120.500 -0.103 0.000 2.154 5 R HA -0.243 4.100 4.340 0.005 0.000 0.236 5 R C 1.927 178.129 176.300 -0.163 0.000 1.121 5 R CA 2.592 58.561 56.100 -0.218 0.000 0.915 5 R CB -0.583 29.726 30.300 0.015 0.000 0.856 5 R HN 0.663 nan 8.270 nan 0.000 0.431 6 c N 0.856 119.423 118.600 -0.056 0.000 2.422 6 c HA -0.084 4.489 4.570 0.005 0.000 0.279 6 c C 2.548 176.621 174.090 -0.028 0.000 1.305 6 c CA 1.142 57.452 56.329 -0.032 0.000 1.757 6 c CB -1.136 41.371 42.510 -0.005 0.000 1.962 6 c HN 0.744 nan 8.230 nan 0.000 0.499 7 E N 1.030 121.228 120.200 -0.004 0.000 2.106 7 E HA -0.220 4.133 4.350 0.005 0.000 0.192 7 E C 1.976 178.609 176.600 0.054 0.000 0.984 7 E CA 1.139 57.571 56.400 0.053 0.000 0.806 7 E CB -0.472 29.285 29.700 0.095 0.000 0.750 7 E HN 0.489 nan 8.360 nan 0.000 0.458 8 L N 1.273 122.463 121.223 -0.055 0.000 2.056 8 L HA 0.032 4.374 4.340 0.005 0.000 0.207 8 L C 2.477 179.192 176.870 -0.259 0.000 1.078 8 L CA 2.025 56.655 54.840 -0.350 0.000 0.749 8 L CB -0.769 40.896 42.059 -0.657 0.000 0.901 8 L HN 0.238 nan 8.230 nan 0.000 0.433 9 A N -0.197 122.524 122.820 -0.164 0.000 1.883 9 A HA -0.247 4.076 4.320 0.005 0.000 0.217 9 A C 2.436 179.987 177.584 -0.055 0.000 1.186 9 A CA 2.033 54.022 52.037 -0.080 0.000 0.624 9 A CB -0.578 18.409 19.000 -0.023 0.000 0.822 9 A HN 0.524 nan 8.150 nan 0.000 0.444 10 R N -1.219 119.256 120.500 -0.041 0.000 2.092 10 R HA -0.056 4.286 4.340 0.005 0.000 0.231 10 R C 2.245 178.524 176.300 -0.034 0.000 1.119 10 R CA 1.610 57.697 56.100 -0.022 0.000 0.970 10 R CB -0.651 29.646 30.300 -0.004 0.000 0.864 10 R HN 0.530 nan 8.270 nan 0.000 0.440 11 T N 1.703 116.228 114.554 -0.049 0.000 2.746 11 T HA -0.088 4.265 4.350 0.005 0.000 0.267 11 T C 1.870 176.506 174.700 -0.106 0.000 1.039 11 T CA 1.045 63.113 62.100 -0.054 0.000 1.142 11 T CB -0.103 68.739 68.868 -0.045 0.000 0.866 11 T HN 0.128 nan 8.240 nan 0.000 0.444 12 L N 0.498 121.630 121.223 -0.151 0.000 2.093 12 L HA -0.039 4.303 4.340 0.005 0.000 0.208 12 L C 2.685 179.485 176.870 -0.117 0.000 1.085 12 L CA 1.242 55.983 54.840 -0.166 0.000 0.755 12 L CB -0.428 41.531 42.059 -0.168 0.000 0.904 12 L HN 0.200 nan 8.230 nan 0.000 0.435 13 K N 0.445 120.808 120.400 -0.062 0.000 2.026 13 K HA -0.180 4.143 4.320 0.005 0.000 0.208 13 K C 2.281 178.863 176.600 -0.031 0.000 1.048 13 K CA 1.318 57.589 56.287 -0.026 0.000 0.929 13 K CB 0.018 32.517 32.500 -0.002 0.000 0.713 13 K HN 0.155 nan 8.250 nan 0.000 0.439 14 R N 0.236 120.716 120.500 -0.034 0.000 2.152 14 R HA -0.069 4.274 4.340 0.005 0.000 0.232 14 R C 1.951 178.226 176.300 -0.041 0.000 1.117 14 R CA 1.011 57.094 56.100 -0.027 0.000 0.981 14 R CB -0.156 30.132 30.300 -0.020 0.000 0.870 14 R HN 0.255 nan 8.270 nan 0.000 0.451 15 L N -0.388 120.792 121.223 -0.072 0.000 2.599 15 L HA 0.144 4.486 4.340 0.005 0.000 0.230 15 L C 0.967 177.766 176.870 -0.118 0.000 1.141 15 L CA 0.336 55.116 54.840 -0.099 0.000 0.877 15 L CB 0.282 42.261 42.059 -0.133 0.000 1.009 15 L HN 0.432 nan 8.230 nan 0.000 0.447 16 G N -0.781 107.972 108.800 -0.079 0.000 2.132 16 G HA2 -0.271 3.692 3.960 0.005 0.000 0.228 16 G HA3 -0.271 3.692 3.960 0.005 0.000 0.228 16 G C 0.777 175.651 174.900 -0.044 0.000 1.000 16 G CA 0.174 45.250 45.100 -0.041 0.000 0.693 16 G HN 0.125 nan 8.290 nan 0.000 0.515 17 M N 0.310 119.838 119.600 -0.121 0.000 2.506 17 M HA 0.139 4.622 4.480 0.005 0.000 0.260 17 M C 0.839 177.242 176.300 0.171 0.000 1.104 17 M CA 0.276 55.482 55.300 -0.157 0.000 1.112 17 M CB -0.498 31.761 32.600 -0.568 0.000 1.401 17 M HN 0.244 nan 8.290 nan 0.000 0.473 18 D N 1.220 121.703 120.400 0.138 0.000 2.346 18 D HA 0.300 4.943 4.640 0.005 0.000 0.267 18 D C 1.163 177.576 176.300 0.188 0.000 1.320 18 D CA 1.121 55.230 54.000 0.181 0.000 0.951 18 D CB 0.062 40.927 40.800 0.108 0.000 1.079 18 D HN 0.569 nan 8.370 nan 0.000 0.509 19 G N 3.699 112.632 108.800 0.223 0.000 2.159 19 G HA2 -0.333 3.629 3.960 0.005 0.000 0.256 19 G HA3 -0.333 3.629 3.960 0.005 0.000 0.256 19 G C 0.270 175.267 174.900 0.161 0.000 0.977 19 G CA 0.134 45.321 45.100 0.145 0.000 0.652 19 G HN 0.596 nan 8.290 nan 0.000 0.531 20 Y N 2.520 122.926 120.300 0.177 0.000 2.650 20 Y HA 0.343 4.896 4.550 0.005 0.000 0.331 20 Y C 1.436 177.409 175.900 0.122 0.000 1.165 20 Y CA 0.365 58.557 58.100 0.154 0.000 1.473 20 Y CB 0.353 38.931 38.460 0.196 0.000 1.224 20 Y HN 0.354 nan 8.280 nan 0.000 0.533 21 R N 4.146 124.356 120.500 -0.484 0.000 3.416 21 R HA -0.206 4.136 4.340 0.005 0.000 0.263 21 R C 1.028 177.236 176.300 -0.153 0.000 1.053 21 R CA 0.940 56.837 56.100 -0.337 0.000 0.705 21 R CB -2.303 27.787 30.300 -0.349 0.000 1.124 21 R HN 1.442 nan 8.270 nan 0.000 0.444 22 G N -0.615 108.127 108.800 -0.097 0.000 2.155 22 G HA2 -0.336 3.627 3.960 0.005 0.000 0.257 22 G HA3 -0.336 3.627 3.960 0.005 0.000 0.257 22 G C 0.291 175.146 174.900 -0.075 0.000 0.983 22 G CA 0.449 45.508 45.100 -0.067 0.000 0.676 22 G HN 0.454 nan 8.290 nan 0.000 0.528 23 I N 2.395 122.919 120.570 -0.076 0.000 2.304 23 I HA 0.384 4.557 4.170 0.005 0.000 0.291 23 I C 1.226 177.302 176.117 -0.068 0.000 1.018 23 I CA -0.196 60.977 61.300 -0.211 0.000 1.260 23 I CB 1.406 39.075 38.000 -0.553 0.000 1.390 23 I HN 0.319 nan 8.210 nan 0.000 0.475 24 S N 5.513 121.178 115.700 -0.058 0.000 2.589 24 S HA 0.103 4.575 4.470 0.005 0.000 0.265 24 S C 0.936 175.613 174.600 0.129 0.000 1.342 24 S CA -0.601 57.632 58.200 0.055 0.000 1.005 24 S CB 1.106 64.340 63.200 0.058 0.000 0.909 24 S HN 0.589 nan 8.310 nan 0.000 0.555 25 L N 1.898 123.246 121.223 0.208 0.000 2.083 25 L HA 0.080 4.423 4.340 0.005 0.000 0.209 25 L C 2.689 179.692 176.870 0.222 0.000 1.083 25 L CA 2.234 57.239 54.840 0.275 0.000 0.752 25 L CB -1.596 40.567 42.059 0.174 0.000 0.899 25 L HN 0.970 nan 8.230 nan 0.000 0.433 26 A N -0.750 122.170 122.820 0.167 0.000 1.940 26 A HA -0.224 4.099 4.320 0.005 0.000 0.219 26 A C 2.138 179.801 177.584 0.132 0.000 1.176 26 A CA 1.868 54.015 52.037 0.182 0.000 0.631 26 A CB -0.684 18.431 19.000 0.192 0.000 0.814 26 A HN 0.592 nan 8.150 nan 0.000 0.446 27 N N -1.091 117.666 118.700 0.095 0.000 2.142 27 N HA -0.165 4.578 4.740 0.005 0.000 0.186 27 N C 1.641 177.167 175.510 0.026 0.000 1.023 27 N CA 1.425 54.532 53.050 0.095 0.000 0.852 27 N CB -0.363 38.116 38.487 -0.014 0.000 0.998 27 N HN 0.782 nan 8.380 nan 0.000 0.424 28 W N 1.144 122.446 121.300 0.002 0.000 2.388 28 W HA 0.024 4.686 4.660 0.004 0.000 0.294 28 W C 2.411 178.933 176.519 0.004 0.000 1.212 28 W CA 0.099 57.410 57.345 -0.057 0.000 1.271 28 W CB -0.116 29.301 29.460 -0.072 0.000 1.126 28 W HN 0.001 nan 8.180 nan 0.000 0.535 29 M N -0.799 118.931 119.600 0.216 0.000 2.132 29 M HA -0.186 4.296 4.480 0.005 0.000 0.263 29 M C 2.215 178.435 176.300 -0.134 0.000 1.065 29 M CA 1.208 56.571 55.300 0.105 0.000 1.122 29 M CB -1.914 30.759 32.600 0.122 0.000 1.365 29 M HN 0.195 nan 8.290 nan 0.000 0.411 30 c N 0.690 119.041 118.600 -0.415 0.000 2.425 30 c HA -0.150 4.423 4.570 0.005 0.000 0.277 30 c C 2.802 176.860 174.090 -0.054 0.000 1.280 30 c CA 0.788 56.740 56.329 -0.628 0.000 1.744 30 c CB -1.247 41.021 42.510 -0.403 0.000 1.989 30 c HN 0.518 nan 8.230 nan 0.000 0.491 31 L N 2.093 123.370 121.223 0.090 0.000 1.994 31 L HA 0.088 4.431 4.340 0.005 0.000 0.208 31 L C 2.667 179.601 176.870 0.106 0.000 1.071 31 L CA 2.699 57.617 54.840 0.130 0.000 0.745 31 L CB -1.085 40.977 42.059 0.005 0.000 0.892 31 L HN 0.320 nan 8.230 nan 0.000 0.431 32 A N -0.656 122.261 122.820 0.162 0.000 1.933 32 A HA -0.243 4.080 4.320 0.005 0.000 0.218 32 A C 2.323 179.867 177.584 -0.067 0.000 1.175 32 A CA 1.917 54.012 52.037 0.097 0.000 0.628 32 A CB -0.614 18.459 19.000 0.122 0.000 0.814 32 A HN 0.476 nan 8.150 nan 0.000 0.444 33 K N -0.768 119.509 120.400 -0.204 0.000 2.002 33 K HA -0.162 4.161 4.320 0.005 0.000 0.209 33 K C 1.561 177.798 176.600 -0.606 0.000 1.048 33 K CA 1.887 57.726 56.287 -0.747 0.000 0.930 33 K CB -0.590 31.503 32.500 -0.679 0.000 0.714 33 K HN 0.631 nan 8.250 nan 0.000 0.438 34 W N 0.982 122.197 121.300 -0.142 0.000 2.584 34 W HA 0.038 4.699 4.660 0.002 0.000 0.264 34 W C 2.029 178.526 176.519 -0.037 0.000 1.264 34 W CA 0.181 57.481 57.345 -0.074 0.000 1.306 34 W CB 0.280 29.713 29.460 -0.046 0.000 1.110 34 W HN 0.118 nan 8.180 nan 0.000 0.606 35 E N -0.441 119.846 120.200 0.145 0.000 2.076 35 E HA -0.095 4.257 4.350 0.005 0.000 0.190 35 E C 1.919 178.558 176.600 0.066 0.000 0.979 35 E CA 1.732 58.211 56.400 0.131 0.000 0.807 35 E CB -0.290 29.482 29.700 0.120 0.000 0.761 35 E HN 0.304 nan 8.360 nan 0.000 0.454 36 S N -2.477 113.210 115.700 -0.021 0.000 2.817 36 S HA 0.313 4.786 4.470 0.005 0.000 0.262 36 S C 1.242 175.777 174.600 -0.108 0.000 1.051 36 S CA 0.456 58.634 58.200 -0.038 0.000 1.185 36 S CB 0.956 64.141 63.200 -0.023 0.000 1.152 36 S HN 0.225 nan 8.310 nan 0.000 0.653 37 G N 1.483 110.126 108.800 -0.262 0.000 2.198 37 G HA2 -0.324 3.639 3.960 0.005 0.000 0.260 37 G HA3 -0.324 3.639 3.960 0.005 0.000 0.260 37 G C 0.265 174.999 174.900 -0.278 0.000 1.025 37 G CA 0.074 44.932 45.100 -0.403 0.000 0.769 37 G HN 1.047 nan 8.290 nan 0.000 0.507 38 Y N -3.001 117.254 120.300 -0.075 0.000 4.032 38 Y HA -0.242 4.312 4.550 0.006 0.000 0.230 38 Y C 0.927 176.849 175.900 0.037 0.000 1.202 38 Y CA 0.381 58.455 58.100 -0.043 0.000 1.878 38 Y CB -1.705 36.767 38.460 0.019 0.000 1.586 38 Y HN 0.550 nan 8.280 nan 0.000 0.673 39 N N 1.229 119.992 118.700 0.105 0.000 2.469 39 N HA 0.182 4.925 4.740 0.005 0.000 0.253 39 N C 0.876 176.422 175.510 0.059 0.000 0.970 39 N CA 0.297 53.398 53.050 0.084 0.000 0.940 39 N CB 1.250 39.760 38.487 0.038 0.000 1.128 39 N HN 0.236 nan 8.380 nan 0.000 0.503 40 T N 1.064 115.671 114.554 0.089 0.000 2.962 40 T HA -0.039 4.314 4.350 0.005 0.000 0.270 40 T C 1.252 175.991 174.700 0.064 0.000 1.088 40 T CA 1.008 63.148 62.100 0.066 0.000 1.127 40 T CB -0.001 68.928 68.868 0.101 0.000 0.883 40 T HN 0.456 nan 8.240 nan 0.000 0.493 41 R N 1.077 121.611 120.500 0.058 0.000 2.317 41 R HA 0.498 4.841 4.340 0.005 0.000 0.208 41 R C 0.951 177.288 176.300 0.061 0.000 0.914 41 R CA 0.053 56.190 56.100 0.062 0.000 1.060 41 R CB 0.012 30.337 30.300 0.043 0.000 1.015 41 R HN 0.462 nan 8.270 nan 0.000 0.498 42 A N 1.774 124.625 122.820 0.052 0.000 2.540 42 A HA 0.171 4.494 4.320 0.005 0.000 0.239 42 A C 0.388 177.994 177.584 0.036 0.000 1.061 42 A CA 0.480 52.541 52.037 0.040 0.000 0.758 42 A CB 0.152 19.173 19.000 0.034 0.000 0.991 42 A HN 0.283 nan 8.150 nan 0.000 0.502 43 T N -0.246 114.311 114.554 0.005 0.000 2.923 43 T HA 0.611 4.964 4.350 0.005 0.000 0.311 43 T C -0.974 173.702 174.700 -0.040 0.000 1.183 43 T CA -0.886 61.175 62.100 -0.065 0.000 1.020 43 T CB 1.581 70.392 68.868 -0.096 0.000 1.165 43 T HN 0.729 nan 8.240 nan 0.000 0.482 44 N N 0.677 119.337 118.700 -0.067 0.000 2.519 44 N HA 0.336 5.079 4.740 0.005 0.000 0.291 44 N C -1.906 173.614 175.510 0.016 0.000 1.107 44 N CA -0.687 52.363 53.050 0.000 0.000 0.904 44 N CB 1.388 39.887 38.487 0.021 0.000 1.500 44 N HN 0.830 nan 8.380 nan 0.000 0.510 45 Y N 3.091 123.353 120.300 -0.064 0.000 2.316 45 Y HA 0.436 4.988 4.550 0.003 0.000 0.331 45 Y C -0.434 175.455 175.900 -0.018 0.000 1.083 45 Y CA -0.472 57.598 58.100 -0.051 0.000 1.206 45 Y CB 0.759 39.197 38.460 -0.037 0.000 1.195 45 Y HN 0.464 nan 8.280 nan 0.000 0.497 46 N N 5.940 124.251 118.700 -0.649 0.000 2.699 46 N HA 0.195 4.938 4.740 0.005 0.000 0.232 46 N C 0.377 175.387 175.510 -0.833 0.000 1.027 46 N CA 0.233 52.976 53.050 -0.511 0.000 0.920 46 N CB 1.657 39.991 38.487 -0.254 0.000 1.148 46 N HN 0.879 nan 8.380 nan 0.000 0.509 47 A N 1.727 124.113 122.820 -0.724 0.000 2.024 47 A HA -0.077 4.245 4.320 0.005 0.000 0.220 47 A C 2.080 179.541 177.584 -0.204 0.000 1.164 47 A CA 1.822 53.597 52.037 -0.437 0.000 0.643 47 A CB -0.517 18.451 19.000 -0.053 0.000 0.806 47 A HN 0.588 nan 8.150 nan 0.000 0.451 48 G N 0.369 109.064 108.800 -0.175 0.000 2.418 48 G HA2 -0.204 3.759 3.960 0.005 0.000 0.217 48 G HA3 -0.204 3.759 3.960 0.005 0.000 0.217 48 G C 1.046 175.894 174.900 -0.087 0.000 1.158 48 G CA 1.390 46.433 45.100 -0.095 0.000 0.771 48 G HN 0.709 nan 8.290 nan 0.000 0.545 49 D N -1.635 118.690 120.400 -0.124 0.000 2.513 49 D HA 0.058 4.701 4.640 0.005 0.000 0.222 49 D C 0.872 177.120 176.300 -0.088 0.000 1.210 49 D CA -0.499 53.448 54.000 -0.088 0.000 0.825 49 D CB -0.245 40.511 40.800 -0.074 0.000 1.037 49 D HN 0.260 nan 8.370 nan 0.000 0.506 50 R N 0.074 120.495 120.500 -0.130 0.000 3.770 50 R HA -0.146 4.197 4.340 0.005 0.000 0.305 50 R C -0.090 176.245 176.300 0.058 0.000 1.184 50 R CA 1.014 57.117 56.100 0.005 0.000 0.823 50 R CB -2.772 27.585 30.300 0.095 0.000 1.285 50 R HN 0.514 nan 8.270 nan 0.000 0.499 51 S N -1.200 114.457 115.700 -0.071 0.000 2.704 51 S HA 0.761 5.233 4.470 0.005 0.000 0.305 51 S C 0.048 174.675 174.600 0.046 0.000 1.107 51 S CA -0.587 57.623 58.200 0.018 0.000 0.993 51 S CB 2.875 66.055 63.200 -0.033 0.000 1.110 51 S HN 0.095 nan 8.310 nan 0.000 0.534 52 T N 1.467 116.089 114.554 0.112 0.000 2.912 52 T HA 0.488 4.841 4.350 0.005 0.000 0.299 52 T C -1.804 172.846 174.700 -0.084 0.000 1.052 52 T CA -0.732 61.360 62.100 -0.014 0.000 0.996 52 T CB 1.427 70.222 68.868 -0.122 0.000 1.070 52 T HN 0.634 nan 8.240 nan 0.000 0.465 53 D N 1.823 122.136 120.400 -0.144 0.000 2.198 53 D HA 0.383 5.025 4.640 0.005 0.000 0.245 53 D C -0.851 175.358 176.300 -0.151 0.000 1.079 53 D CA -0.013 53.994 54.000 0.012 0.000 0.854 53 D CB 1.150 42.005 40.800 0.092 0.000 1.148 53 D HN 0.432 nan 8.370 nan 0.000 0.456 54 Y N 0.329 120.735 120.300 0.176 0.000 2.429 54 Y HA 0.492 5.046 4.550 0.006 0.000 0.342 54 Y C 1.255 177.237 175.900 0.137 0.000 1.004 54 Y CA -0.368 57.818 58.100 0.143 0.000 1.075 54 Y CB 2.096 40.636 38.460 0.133 0.000 1.214 54 Y HN 0.640 nan 8.280 nan 0.000 0.455 55 G N 1.941 110.889 108.800 0.247 0.000 2.645 55 G HA2 -0.324 3.639 3.960 0.005 0.000 0.239 55 G HA3 -0.324 3.639 3.960 0.005 0.000 0.239 55 G C 0.693 175.616 174.900 0.038 0.000 1.331 55 G CA 0.075 45.255 45.100 0.134 0.000 0.890 55 G HN 0.883 nan 8.290 nan 0.000 0.572 56 I N -0.480 120.025 120.570 -0.108 0.000 2.423 56 I HA 0.013 4.186 4.170 0.005 0.000 0.254 56 I C 1.965 177.852 176.117 -0.384 0.000 1.151 56 I CA 1.777 62.894 61.300 -0.304 0.000 1.421 56 I CB -0.154 37.538 38.000 -0.513 0.000 1.079 56 I HN 0.402 nan 8.210 nan 0.000 0.431 57 F N 0.064 120.039 119.950 0.041 0.000 2.678 57 F HA 0.205 4.735 4.527 0.005 0.000 0.305 57 F C 0.605 176.518 175.800 0.187 0.000 1.090 57 F CA -0.490 57.507 58.000 -0.005 0.000 1.272 57 F CB 0.285 39.261 39.000 -0.039 0.000 1.060 57 F HN -0.056 nan 8.300 nan 0.000 0.576 58 Q N 1.334 121.327 119.800 0.322 0.000 2.452 58 Q HA -0.199 4.144 4.340 0.005 0.000 0.318 58 Q C -0.310 175.963 176.000 0.455 0.000 1.386 58 Q CA 0.635 56.635 55.803 0.330 0.000 0.872 58 Q CB -1.892 27.011 28.738 0.276 0.000 1.151 58 Q HN 0.526 nan 8.270 nan 0.000 0.417 59 I N 1.083 121.936 120.570 0.471 0.000 2.496 59 I HA 0.059 4.232 4.170 0.005 0.000 0.285 59 I C 1.321 177.707 176.117 0.448 0.000 1.080 59 I CA 0.029 61.593 61.300 0.441 0.000 1.404 59 I CB 0.550 38.771 38.000 0.368 0.000 1.403 59 I HN 0.159 nan 8.210 nan 0.000 0.539 60 N N 3.806 122.786 118.700 0.466 0.000 2.520 60 N HA -0.002 4.741 4.740 0.005 0.000 0.273 60 N C 1.056 176.812 175.510 0.408 0.000 1.155 60 N CA -0.051 53.251 53.050 0.420 0.000 0.967 60 N CB 1.241 39.947 38.487 0.364 0.000 1.092 60 N HN 0.724 nan 8.380 nan 0.000 0.457 61 S N 3.515 119.403 115.700 0.313 0.000 2.453 61 S HA -0.126 4.347 4.470 0.005 0.000 0.231 61 S C 1.786 176.390 174.600 0.006 0.000 1.005 61 S CA 0.450 58.780 58.200 0.216 0.000 0.949 61 S CB -0.057 63.323 63.200 0.300 0.000 0.774 61 S HN 0.716 nan 8.310 nan 0.000 0.510 62 R N 0.069 120.483 120.500 -0.143 0.000 2.120 62 R HA -0.088 4.255 4.340 0.005 0.000 0.234 62 R C 1.088 176.990 176.300 -0.663 0.000 1.123 62 R CA 1.815 57.617 56.100 -0.497 0.000 0.975 62 R CB -0.175 29.616 30.300 -0.850 0.000 0.866 62 R HN 0.649 nan 8.270 nan 0.000 0.446 63 Y N -3.922 116.198 120.300 -0.302 0.000 2.585 63 Y HA 0.179 4.732 4.550 0.004 0.000 0.272 63 Y C 1.152 176.600 175.900 -0.754 0.000 1.119 63 Y CA -0.598 57.106 58.100 -0.659 0.000 1.255 63 Y CB -0.064 37.740 38.460 -1.093 0.000 1.284 63 Y HN 0.008 nan 8.280 nan 0.000 0.499 64 W N 0.147 121.521 121.300 0.124 0.000 2.683 64 W HA 0.300 4.963 4.660 0.004 0.000 0.267 64 W C 0.493 177.014 176.519 0.003 0.000 1.243 64 W CA 0.022 57.399 57.345 0.052 0.000 1.380 64 W CB 0.211 29.719 29.460 0.079 0.000 1.063 64 W HN 0.006 nan 8.180 nan 0.000 0.599 65 c N -0.410 118.302 118.600 0.188 0.000 2.994 65 c HA 0.663 5.236 4.570 0.005 0.000 0.304 65 c C -0.602 173.489 174.090 0.003 0.000 1.273 65 c CA -1.379 54.992 56.329 0.069 0.000 1.537 65 c CB 0.944 43.478 42.510 0.041 0.000 2.001 65 c HN 0.172 nan 8.230 nan 0.000 0.471 66 N N 1.002 119.683 118.700 -0.032 0.000 2.426 66 N HA 0.466 5.209 4.740 0.005 0.000 0.275 66 N C 0.168 175.644 175.510 -0.057 0.000 1.019 66 N CA -0.064 52.966 53.050 -0.033 0.000 0.941 66 N CB 1.045 39.520 38.487 -0.021 0.000 1.123 66 N HN 0.856 nan 8.380 nan 0.000 0.486 67 D N 2.057 122.443 120.400 -0.024 0.000 2.469 67 D HA 0.188 4.831 4.640 0.005 0.000 0.213 67 D C 1.150 177.464 176.300 0.023 0.000 1.135 67 D CA 0.255 54.250 54.000 -0.009 0.000 0.834 67 D CB -0.361 40.482 40.800 0.072 0.000 1.009 67 D HN 0.688 nan 8.370 nan 0.000 0.507 68 G N 1.994 110.803 108.800 0.014 0.000 2.228 68 G HA2 -0.406 3.557 3.960 0.005 0.000 0.270 68 G HA3 -0.406 3.557 3.960 0.005 0.000 0.270 68 G C 0.807 175.721 174.900 0.022 0.000 0.976 68 G CA 0.916 46.024 45.100 0.014 0.000 0.636 68 G HN 0.633 nan 8.290 nan 0.000 0.542 69 K N -0.488 119.937 120.400 0.042 0.000 2.506 69 K HA 0.424 4.746 4.320 0.005 0.000 0.204 69 K C -0.169 176.468 176.600 0.061 0.000 1.045 69 K CA 0.075 56.391 56.287 0.047 0.000 1.074 69 K CB 0.606 33.138 32.500 0.052 0.000 0.842 69 K HN 0.153 nan 8.250 nan 0.000 0.514 70 T N 3.522 118.103 114.554 0.045 0.000 2.772 70 T HA 0.323 4.675 4.350 0.005 0.000 0.288 70 T C -2.722 171.970 174.700 -0.012 0.000 0.994 70 T CA -1.714 60.402 62.100 0.028 0.000 0.951 70 T CB 1.535 70.413 68.868 0.017 0.000 0.933 70 T HN 0.021 nan 8.240 nan 0.000 0.447 71 P HA 0.217 nan 4.420 nan 0.000 0.264 71 P C 1.079 178.346 177.300 -0.055 0.000 1.193 71 P CA 0.474 63.558 63.100 -0.026 0.000 0.763 71 P CB 0.202 31.892 31.700 -0.017 0.000 0.810 72 G N 2.150 110.921 108.800 -0.048 0.000 2.269 72 G HA2 -0.184 3.779 3.960 0.005 0.000 0.277 72 G HA3 -0.184 3.779 3.960 0.005 0.000 0.277 72 G C 0.519 175.361 174.900 -0.097 0.000 1.008 72 G CA 0.157 45.221 45.100 -0.060 0.000 0.774 72 G HN 0.867 nan 8.290 nan 0.000 0.511 73 A N -1.189 121.567 122.820 -0.106 0.000 2.332 73 A HA 0.822 5.145 4.320 0.005 0.000 0.258 73 A C 0.869 178.379 177.584 -0.123 0.000 1.087 73 A CA 0.333 52.278 52.037 -0.154 0.000 0.802 73 A CB 0.978 19.902 19.000 -0.127 0.000 1.042 73 A HN 1.822 nan 8.150 nan 0.000 0.489 74 V N -0.977 118.845 119.914 -0.154 0.000 3.204 74 V HA 0.771 4.894 4.120 0.005 0.000 0.316 74 V C -0.229 175.779 176.094 -0.144 0.000 1.160 74 V CA -0.832 61.392 62.300 -0.127 0.000 1.044 74 V CB 1.975 33.725 31.823 -0.121 0.000 1.136 74 V HN 0.834 nan 8.190 nan 0.000 0.455 75 N N -0.143 118.455 118.700 -0.169 0.000 2.752 75 N HA 0.519 5.262 4.740 0.005 0.000 0.260 75 N C 0.499 175.770 175.510 -0.398 0.000 1.562 75 N CA 0.226 53.162 53.050 -0.191 0.000 0.788 75 N CB 0.963 39.375 38.487 -0.126 0.000 1.192 75 N HN 1.008 nan 8.380 nan 0.000 0.503 76 A N 0.128 122.778 122.820 -0.285 0.000 2.019 76 A HA -0.103 4.220 4.320 0.005 0.000 0.219 76 A C 1.818 179.342 177.584 -0.099 0.000 1.164 76 A CA 1.239 53.137 52.037 -0.231 0.000 0.644 76 A CB -0.457 18.447 19.000 -0.159 0.000 0.805 76 A HN 0.644 nan 8.150 nan 0.000 0.449 77 c N -1.921 116.713 118.600 0.056 0.000 2.618 77 c HA 0.242 4.815 4.570 0.005 0.000 0.264 77 c C 0.576 174.740 174.090 0.123 0.000 1.334 77 c CA 0.012 56.428 56.329 0.146 0.000 1.731 77 c CB -1.916 40.712 42.510 0.195 0.000 1.852 77 c HN 0.797 nan 8.230 nan 0.000 0.566 78 H N -0.528 118.599 119.070 0.095 0.000 2.672 78 H HA -0.138 4.421 4.556 0.005 0.000 0.325 78 H C -0.515 174.840 175.328 0.045 0.000 1.158 78 H CA 0.504 56.585 56.048 0.056 0.000 1.134 78 H CB -1.632 28.157 29.762 0.045 0.000 1.553 78 H HN 0.471 nan 8.280 nan 0.000 0.419 79 L N -0.326 120.948 121.223 0.086 0.000 2.424 79 L HA 0.438 4.780 4.340 0.005 0.000 0.258 79 L C 0.275 177.151 176.870 0.011 0.000 0.995 79 L CA -0.978 53.895 54.840 0.055 0.000 0.821 79 L CB 2.192 44.284 42.059 0.056 0.000 1.383 79 L HN 0.244 nan 8.230 nan 0.000 0.410 80 S N -0.308 115.386 115.700 -0.009 0.000 2.565 80 S HA 0.078 4.551 4.470 0.005 0.000 0.276 80 S C 1.093 175.625 174.600 -0.112 0.000 1.326 80 S CA -0.640 57.529 58.200 -0.052 0.000 1.045 80 S CB 0.971 64.147 63.200 -0.040 0.000 0.918 80 S HN 0.715 nan 8.310 nan 0.000 0.505 81 c N 3.519 121.977 118.600 -0.237 0.000 2.419 81 c HA -0.025 4.548 4.570 0.005 0.000 0.283 81 c C 3.041 176.898 174.090 -0.388 0.000 1.373 81 c CA 1.001 57.033 56.329 -0.494 0.000 1.781 81 c CB -1.912 39.880 42.510 -1.196 0.000 1.886 81 c HN 1.008 nan 8.230 nan 0.000 0.520 82 S N 1.125 116.695 115.700 -0.217 0.000 2.383 82 S HA -0.163 4.310 4.470 0.005 0.000 0.229 82 S C 2.021 176.599 174.600 -0.036 0.000 1.030 82 S CA 1.557 59.706 58.200 -0.085 0.000 1.002 82 S CB -0.264 62.910 63.200 -0.042 0.000 0.829 82 S HN 0.650 nan 8.310 nan 0.000 0.467 83 A N 0.962 123.760 122.820 -0.036 0.000 2.070 83 A HA 0.120 4.443 4.320 0.005 0.000 0.220 83 A C 1.880 179.477 177.584 0.022 0.000 1.159 83 A CA 1.058 53.096 52.037 0.000 0.000 0.656 83 A CB -0.549 18.455 19.000 0.008 0.000 0.800 83 A HN 0.616 nan 8.150 nan 0.000 0.453 84 L N -0.901 120.334 121.223 0.020 0.000 2.612 84 L HA 0.175 4.518 4.340 0.005 0.000 0.230 84 L C 0.875 177.809 176.870 0.106 0.000 1.140 84 L CA 0.083 54.971 54.840 0.080 0.000 0.896 84 L CB -0.100 42.037 42.059 0.130 0.000 1.065 84 L HN 0.321 nan 8.230 nan 0.000 0.447 85 L N -0.814 120.458 121.223 0.082 0.000 2.959 85 L HA 0.230 4.572 4.340 0.005 0.000 0.259 85 L C 0.428 177.334 176.870 0.060 0.000 1.185 85 L CA -0.104 54.793 54.840 0.095 0.000 0.998 85 L CB 0.330 42.459 42.059 0.116 0.000 1.337 85 L HN 0.282 nan 8.230 nan 0.000 0.555 86 Q N -0.020 119.809 119.800 0.048 0.000 2.306 86 Q HA 0.062 4.405 4.340 0.005 0.000 0.241 86 Q C 0.116 176.141 176.000 0.040 0.000 0.948 86 Q CA -0.507 55.317 55.803 0.035 0.000 0.886 86 Q CB 1.547 30.303 28.738 0.030 0.000 1.227 86 Q HN 0.003 nan 8.270 nan 0.000 0.457 87 D N 0.371 120.783 120.400 0.019 0.000 2.144 87 D HA -0.113 4.530 4.640 0.005 0.000 0.200 87 D C 0.218 176.550 176.300 0.053 0.000 0.978 87 D CA 0.956 54.956 54.000 0.001 0.000 0.833 87 D CB 0.074 40.840 40.800 -0.056 0.000 0.961 87 D HN 0.373 nan 8.370 nan 0.000 0.470 88 N N 1.222 119.949 118.700 0.045 0.000 2.420 88 N HA 0.001 4.744 4.740 0.005 0.000 0.262 88 N C 0.911 176.463 175.510 0.071 0.000 1.144 88 N CA -0.063 53.025 53.050 0.064 0.000 0.952 88 N CB 0.744 39.250 38.487 0.032 0.000 1.081 88 N HN 0.148 nan 8.380 nan 0.000 0.480 89 I N 1.476 122.099 120.570 0.089 0.000 3.735 89 I HA 0.169 4.342 4.170 0.005 0.000 0.310 89 I C 1.588 177.707 176.117 0.002 0.000 1.270 89 I CA -0.271 61.045 61.300 0.027 0.000 1.207 89 I CB -0.016 37.950 38.000 -0.057 0.000 1.013 89 I HN 0.334 nan 8.210 nan 0.000 0.452 90 A N 2.141 124.963 122.820 0.003 0.000 1.873 90 A HA -0.243 4.080 4.320 0.005 0.000 0.218 90 A C 1.951 179.526 177.584 -0.014 0.000 1.193 90 A CA 2.390 54.417 52.037 -0.017 0.000 0.629 90 A CB -0.664 18.329 19.000 -0.012 0.000 0.826 90 A HN 0.502 nan 8.150 nan 0.000 0.447 91 D N -0.231 120.174 120.400 0.009 0.000 2.144 91 D HA -0.018 4.625 4.640 0.005 0.000 0.200 91 D C 2.214 178.538 176.300 0.040 0.000 0.978 91 D CA 1.413 55.425 54.000 0.020 0.000 0.833 91 D CB -0.413 40.404 40.800 0.029 0.000 0.961 91 D HN 0.447 nan 8.370 nan 0.000 0.470 92 A N 0.608 123.467 122.820 0.064 0.000 1.930 92 A HA -0.109 4.214 4.320 0.005 0.000 0.217 92 A C 2.518 180.198 177.584 0.161 0.000 1.175 92 A CA 0.933 53.057 52.037 0.144 0.000 0.627 92 A CB -0.624 18.454 19.000 0.130 0.000 0.815 92 A HN 0.136 nan 8.150 nan 0.000 0.443 93 V N -0.247 119.704 119.914 0.062 0.000 2.358 93 V HA -0.213 3.910 4.120 0.005 0.000 0.246 93 V C 3.043 179.004 176.094 -0.221 0.000 1.047 93 V CA 1.808 64.037 62.300 -0.118 0.000 1.035 93 V CB -1.030 30.691 31.823 -0.170 0.000 0.658 93 V HN 0.610 nan 8.190 nan 0.000 0.452 94 A N -1.290 121.455 122.820 -0.125 0.000 1.902 94 A HA -0.291 4.032 4.320 0.005 0.000 0.217 94 A C 2.405 179.940 177.584 -0.083 0.000 1.181 94 A CA 2.135 54.104 52.037 -0.114 0.000 0.623 94 A CB -1.153 17.820 19.000 -0.044 0.000 0.818 94 A HN 0.599 nan 8.150 nan 0.000 0.443 95 c N -0.900 117.682 118.600 -0.030 0.000 2.446 95 c HA 0.172 4.744 4.570 0.005 0.000 0.277 95 c C 3.190 177.224 174.090 -0.094 0.000 1.275 95 c CA 1.029 57.357 56.329 -0.001 0.000 1.727 95 c CB -1.279 41.276 42.510 0.074 0.000 2.010 95 c HN 0.675 nan 8.230 nan 0.000 0.486 96 A N 0.237 122.981 122.820 -0.126 0.000 1.933 96 A HA -0.189 4.134 4.320 0.005 0.000 0.218 96 A C 2.197 179.715 177.584 -0.111 0.000 1.175 96 A CA 1.825 53.764 52.037 -0.162 0.000 0.628 96 A CB -0.544 18.017 19.000 -0.732 0.000 0.814 96 A HN 0.767 nan 8.150 nan 0.000 0.444 97 K N -0.979 119.264 120.400 -0.261 0.000 2.057 97 K HA -0.150 4.173 4.320 0.005 0.000 0.206 97 K C 2.323 178.951 176.600 0.047 0.000 1.050 97 K CA 1.401 57.555 56.287 -0.222 0.000 0.935 97 K CB -0.143 31.975 32.500 -0.638 0.000 0.715 97 K HN 0.327 nan 8.250 nan 0.000 0.439 98 R N 1.475 121.965 120.500 -0.016 0.000 2.091 98 R HA -0.113 4.230 4.340 0.005 0.000 0.238 98 R C 1.867 178.143 176.300 -0.040 0.000 1.136 98 R CA 1.429 57.560 56.100 0.051 0.000 0.959 98 R CB -0.839 29.523 30.300 0.104 0.000 0.856 98 R HN -0.023 nan 8.270 nan 0.000 0.437 99 V N 0.640 120.334 119.914 -0.366 0.000 2.261 99 V HA -0.242 3.881 4.120 0.005 0.000 0.246 99 V C 2.319 178.245 176.094 -0.280 0.000 1.047 99 V CA 1.912 63.735 62.300 -0.794 0.000 1.015 99 V CB -0.731 30.383 31.823 -1.183 0.000 0.642 99 V HN 0.455 nan 8.190 nan 0.000 0.446 100 V N -1.302 118.587 119.914 -0.043 0.000 3.078 100 V HA -0.087 4.036 4.120 0.005 0.000 0.265 100 V C 2.200 178.333 176.094 0.065 0.000 1.122 100 V CA 1.415 63.748 62.300 0.055 0.000 1.141 100 V CB -1.064 30.888 31.823 0.214 0.000 0.735 100 V HN 0.430 nan 8.190 nan 0.000 0.498 101 R N 0.403 120.965 120.500 0.102 0.000 2.280 101 R HA 0.061 4.404 4.340 0.005 0.000 0.207 101 R C 0.347 176.676 176.300 0.049 0.000 1.043 101 R CA 0.538 56.688 56.100 0.084 0.000 1.006 101 R CB -0.183 30.193 30.300 0.125 0.000 0.885 101 R HN 0.552 nan 8.270 nan 0.000 0.467 102 D N 0.094 120.524 120.400 0.050 0.000 2.377 102 D HA 0.038 4.681 4.640 0.005 0.000 0.245 102 D C -1.183 175.115 176.300 -0.004 0.000 1.196 102 D CA -1.794 52.232 54.000 0.044 0.000 0.962 102 D CB 0.454 41.312 40.800 0.097 0.000 1.127 102 D HN -0.133 nan 8.370 nan 0.000 0.471 103 P HA -0.229 nan 4.420 nan 0.000 0.216 103 P C 0.923 178.197 177.300 -0.044 0.000 1.157 103 P CA 1.554 64.638 63.100 -0.027 0.000 0.880 103 P CB 0.292 31.977 31.700 -0.025 0.000 0.791 104 Q N -0.706 119.062 119.800 -0.052 0.000 2.226 104 Q HA 0.033 4.375 4.340 0.005 0.000 0.204 104 Q C 1.500 177.437 176.000 -0.106 0.000 0.975 104 Q CA 0.905 56.667 55.803 -0.069 0.000 0.866 104 Q CB -0.487 28.206 28.738 -0.074 0.000 0.915 104 Q HN 0.346 nan 8.270 nan 0.000 0.440 105 G N 1.128 109.860 108.800 -0.113 0.000 2.547 105 G HA2 -0.366 3.597 3.960 0.005 0.000 0.271 105 G HA3 -0.366 3.597 3.960 0.005 0.000 0.271 105 G C 0.459 175.232 174.900 -0.211 0.000 1.209 105 G CA 0.077 45.085 45.100 -0.154 0.000 0.959 105 G HN 0.325 nan 8.290 nan 0.000 0.563 106 I N 1.728 122.060 120.570 -0.396 0.000 2.567 106 I HA -0.007 4.165 4.170 0.005 0.000 0.257 106 I C 2.603 178.482 176.117 -0.396 0.000 1.184 106 I CA 1.863 62.814 61.300 -0.581 0.000 1.451 106 I CB -0.288 36.914 38.000 -1.330 0.000 1.089 106 I HN 0.491 nan 8.210 nan 0.000 0.441 107 R N 0.179 120.502 120.500 -0.296 0.000 2.328 107 R HA -0.024 4.318 4.340 0.005 0.000 0.207 107 R C 2.242 178.566 176.300 0.040 0.000 1.056 107 R CA 0.759 56.859 56.100 0.001 0.000 1.016 107 R CB -0.440 29.875 30.300 0.024 0.000 0.872 107 R HN 0.458 nan 8.270 nan 0.000 0.471 108 A N 0.823 123.592 122.820 -0.085 0.000 1.940 108 A HA -0.142 4.181 4.320 0.005 0.000 0.219 108 A C 0.426 177.896 177.584 -0.190 0.000 1.176 108 A CA 0.715 52.604 52.037 -0.247 0.000 0.631 108 A CB -0.226 18.402 19.000 -0.619 0.000 0.814 108 A HN 0.303 nan 8.150 nan 0.000 0.446 109 W N 0.234 121.558 121.300 0.039 0.000 2.358 109 W HA 0.366 5.029 4.660 0.004 0.000 0.307 109 W C 0.739 177.352 176.519 0.157 0.000 1.203 109 W CA -0.741 56.670 57.345 0.111 0.000 1.279 109 W CB 0.965 30.506 29.460 0.136 0.000 1.264 109 W HN 0.012 nan 8.180 nan 0.000 0.474 110 V N 3.851 123.940 119.914 0.291 0.000 2.407 110 V HA -0.324 3.798 4.120 0.005 0.000 0.248 110 V C 2.323 178.537 176.094 0.200 0.000 1.055 110 V CA 2.477 64.901 62.300 0.206 0.000 1.049 110 V CB -1.021 30.880 31.823 0.130 0.000 0.662 110 V HN 0.726 nan 8.190 nan 0.000 0.455 111 A N -1.064 121.901 122.820 0.241 0.000 2.019 111 A HA -0.278 4.045 4.320 0.005 0.000 0.219 111 A C 1.928 179.592 177.584 0.133 0.000 1.164 111 A CA 1.821 53.952 52.037 0.156 0.000 0.644 111 A CB -0.816 18.308 19.000 0.207 0.000 0.805 111 A HN 0.770 nan 8.150 nan 0.000 0.449 112 W N 0.743 122.101 121.300 0.096 0.000 2.381 112 W HA -0.137 4.526 4.660 0.005 0.000 0.301 112 W C 2.301 178.816 176.519 -0.006 0.000 1.205 112 W CA 1.765 59.129 57.345 0.033 0.000 1.285 112 W CB -0.077 29.414 29.460 0.051 0.000 1.133 112 W HN 0.255 nan 8.180 nan 0.000 0.521 113 R N 0.031 120.638 120.500 0.178 0.000 2.096 113 R HA -0.160 4.183 4.340 0.005 0.000 0.235 113 R C 1.836 178.016 176.300 -0.199 0.000 1.127 113 R CA 1.649 57.729 56.100 -0.034 0.000 0.968 113 R CB -0.799 29.571 30.300 0.117 0.000 0.861 113 R HN 0.215 nan 8.270 nan 0.000 0.440 114 N N 0.645 119.256 118.700 -0.148 0.000 2.142 114 N HA -0.101 4.642 4.740 0.005 0.000 0.186 114 N C 1.247 176.557 175.510 -0.333 0.000 1.023 114 N CA 1.248 54.177 53.050 -0.203 0.000 0.852 114 N CB 0.026 38.415 38.487 -0.164 0.000 0.998 114 N HN 0.276 nan 8.380 nan 0.000 0.424 115 R N -1.422 118.820 120.500 -0.430 0.000 2.509 115 R HA 0.352 4.695 4.340 0.005 0.000 0.297 115 R C 0.543 176.572 176.300 -0.451 0.000 0.951 115 R CA 0.001 55.758 56.100 -0.571 0.000 1.103 115 R CB 0.518 30.153 30.300 -1.108 0.000 1.283 115 R HN 0.185 nan 8.270 nan 0.000 0.534 116 c N -0.360 117.883 118.600 -0.596 0.000 3.054 116 c HA 0.113 4.686 4.570 0.005 0.000 0.527 116 c C 1.014 174.567 174.090 -0.894 0.000 1.347 116 c CA -0.313 55.607 56.329 -0.682 0.000 2.453 116 c CB 0.134 42.101 42.510 -0.904 0.000 3.406 116 c HN 0.396 nan 8.230 nan 0.000 0.562 117 Q N 2.262 121.256 119.800 -1.343 0.000 2.263 117 Q HA 0.048 4.391 4.340 0.005 0.000 0.289 117 Q C -0.153 175.586 176.000 -0.435 0.000 1.061 117 Q CA 0.907 56.070 55.803 -1.067 0.000 0.927 117 Q CB -0.167 28.034 28.738 -0.895 0.000 1.154 117 Q HN 0.658 nan 8.270 nan 0.000 0.378 118 N N 2.099 120.657 118.700 -0.236 0.000 2.740 118 N HA -0.212 4.531 4.740 0.005 0.000 0.248 118 N C -1.193 174.248 175.510 -0.115 0.000 1.062 118 N CA 0.395 53.373 53.050 -0.120 0.000 0.704 118 N CB -0.280 38.149 38.487 -0.097 0.000 0.968 118 N HN 0.523 nan 8.380 nan 0.000 0.547 119 R N 0.300 120.729 120.500 -0.118 0.000 2.888 119 R HA 0.302 4.644 4.340 0.005 0.000 0.266 119 R C -0.702 175.595 176.300 -0.004 0.000 1.020 119 R CA -0.759 55.300 56.100 -0.069 0.000 0.963 119 R CB 0.780 31.028 30.300 -0.087 0.000 1.197 119 R HN 0.025 nan 8.270 nan 0.000 0.481 120 D N 2.089 122.503 120.400 0.024 0.000 2.422 120 D HA 0.074 4.717 4.640 0.005 0.000 0.227 120 D C 0.821 177.183 176.300 0.103 0.000 1.190 120 D CA -0.162 53.866 54.000 0.047 0.000 0.905 120 D CB 0.818 41.634 40.800 0.026 0.000 1.034 120 D HN 0.346 nan 8.370 nan 0.000 0.507 121 V N 1.998 122.005 119.914 0.154 0.000 3.514 121 V HA 0.214 4.336 4.120 0.005 0.000 0.301 121 V C 1.944 178.208 176.094 0.284 0.000 1.346 121 V CA -0.106 62.387 62.300 0.322 0.000 1.156 121 V CB -0.412 31.604 31.823 0.321 0.000 1.029 121 V HN 0.285 nan 8.190 nan 0.000 0.428 122 R N 1.857 122.438 120.500 0.136 0.000 2.103 122 R HA -0.232 4.110 4.340 0.005 0.000 0.242 122 R C 2.461 178.797 176.300 0.060 0.000 1.142 122 R CA 2.399 58.555 56.100 0.094 0.000 0.960 122 R CB -0.444 29.887 30.300 0.051 0.000 0.858 122 R HN 0.879 nan 8.270 nan 0.000 0.439 123 Q N -0.455 119.326 119.800 -0.031 0.000 2.308 123 Q HA -0.225 4.118 4.340 0.005 0.000 0.209 123 Q C 1.204 177.113 176.000 -0.152 0.000 0.985 123 Q CA 1.685 57.409 55.803 -0.132 0.000 0.881 123 Q CB -0.458 28.134 28.738 -0.243 0.000 0.917 123 Q HN 0.449 nan 8.270 nan 0.000 0.443 124 Y N 1.128 121.474 120.300 0.077 0.000 2.352 124 Y HA -0.081 4.472 4.550 0.004 0.000 0.292 124 Y C 2.251 178.188 175.900 0.063 0.000 1.136 124 Y CA 1.228 59.383 58.100 0.091 0.000 1.227 124 Y CB 0.307 38.843 38.460 0.127 0.000 0.991 124 Y HN 0.239 nan 8.280 nan 0.000 0.545 125 V N -3.565 116.455 119.914 0.177 0.000 3.528 125 V HA 0.225 4.348 4.120 0.005 0.000 0.294 125 V C 0.241 176.374 176.094 0.065 0.000 1.404 125 V CA -0.374 61.993 62.300 0.112 0.000 1.065 125 V CB -0.153 31.737 31.823 0.112 0.000 0.904 125 V HN -0.063 nan 8.190 nan 0.000 0.435 126 Q N 2.025 121.854 119.800 0.048 0.000 2.274 126 Q HA 0.397 4.740 4.340 0.005 0.000 0.280 126 Q C 1.417 177.428 176.000 0.019 0.000 1.047 126 Q CA 1.303 57.122 55.803 0.026 0.000 0.907 126 Q CB 0.514 29.259 28.738 0.010 0.000 1.171 126 Q HN 1.008 nan 8.270 nan 0.000 0.381 127 G N 1.923 110.733 108.800 0.018 0.000 2.162 127 G HA2 -0.317 3.646 3.960 0.005 0.000 0.260 127 G HA3 -0.317 3.646 3.960 0.005 0.000 0.260 127 G C 0.695 175.604 174.900 0.014 0.000 0.976 127 G CA 0.243 45.350 45.100 0.013 0.000 0.655 127 G HN 0.667 nan 8.290 nan 0.000 0.533 128 c N 0.300 118.911 118.600 0.018 0.000 2.696 128 c HA 0.554 5.127 4.570 0.005 0.000 0.264 128 c C 2.305 176.404 174.090 0.014 0.000 1.288 128 c CA 0.527 56.865 56.329 0.015 0.000 1.717 128 c CB -0.839 41.681 42.510 0.017 0.000 1.893 128 c HN 2.066 nan 8.230 nan 0.000 0.577 129 G N 1.370 110.180 108.800 0.017 0.000 2.176 129 G HA2 -0.169 3.794 3.960 0.005 0.000 0.252 129 G HA3 -0.169 3.794 3.960 0.005 0.000 0.252 129 G C 0.053 174.964 174.900 0.018 0.000 1.024 129 G CA 0.598 45.707 45.100 0.016 0.000 0.755 129 G HN 0.863 nan 8.290 nan 0.000 0.507 130 V N 0.000 119.929 119.914 0.024 0.000 2.409 130 V HA 0.000 4.123 4.120 0.005 0.000 0.244 130 V CA 0.000 62.317 62.300 0.029 0.000 1.235 130 V CB 0.000 31.843 31.823 0.033 0.000 1.184 130 V HN 0.000 nan 8.190 nan 0.000 0.556