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 2rg1_1_A DATA FIRST_RESID 1 DATA SEQUENCE AKVLVLYYSM YGHIETMARA VAEGASKVDG AEVVVKRVPE TXXXXXXXXX DATA SEQUENCE XGKTQTAPVA TPQELADYDA IIFGTPTRFG NMSGQMRTFL DQTGGLWASG DATA SEQUENCE ALYGKLASVF SSTGXXGGQE QTITSTWTTL AHHGMVIVPI GYAXXXXXXX DATA SEQUENCE XXXXXGTPYG ATTIAXXXXS RQPSQEELSI ARYQGEYVAG LAVKLN 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.601 177.584 0.028 0.000 1.274 1 A CA 0.000 52.042 52.037 0.009 0.000 0.836 1 A CB 0.000 19.000 19.000 -0.000 0.000 0.831 2 K N 1.367 121.792 120.400 0.041 0.000 2.253 2 K HA 0.603 4.924 4.320 0.001 0.000 0.277 2 K C -1.319 175.427 176.600 0.244 0.000 1.053 2 K CA -0.246 56.108 56.287 0.111 0.000 0.892 2 K CB 2.146 34.636 32.500 -0.015 0.000 1.102 2 K HN 0.120 nan 8.250 nan 0.000 0.469 3 V N 4.775 124.825 119.914 0.226 0.000 2.409 3 V HA 0.282 4.403 4.120 0.001 0.000 0.291 3 V C -0.752 175.318 176.094 -0.039 0.000 1.020 3 V CA -1.030 61.329 62.300 0.098 0.000 0.848 3 V CB 1.435 33.268 31.823 0.017 0.000 0.990 3 V HN 0.552 nan 8.190 nan 0.000 0.430 4 L N 6.653 127.692 121.223 -0.308 0.000 2.282 4 L HA 0.669 5.010 4.340 0.001 0.000 0.288 4 L C -0.393 176.278 176.870 -0.332 0.000 1.033 4 L CA 0.068 54.545 54.840 -0.606 0.000 0.807 4 L CB 1.725 43.068 42.059 -1.192 0.000 1.209 4 L HN 0.445 nan 8.230 nan 0.000 0.423 5 V N 6.538 126.331 119.914 -0.202 0.000 2.350 5 V HA 0.414 4.535 4.120 0.001 0.000 0.276 5 V C -0.355 175.710 176.094 -0.048 0.000 1.028 5 V CA -0.469 61.797 62.300 -0.056 0.000 0.860 5 V CB 1.163 33.008 31.823 0.037 0.000 0.990 5 V HN 0.655 nan 8.190 nan 0.000 0.453 6 L N 7.989 129.144 121.223 -0.112 0.000 2.356 6 L HA 0.754 5.095 4.340 0.001 0.000 0.277 6 L C -0.836 176.010 176.870 -0.041 0.000 0.996 6 L CA -0.214 54.511 54.840 -0.193 0.000 0.822 6 L CB 1.393 43.214 42.059 -0.398 0.000 1.256 6 L HN 0.675 nan 8.230 nan 0.000 0.413 7 Y N 3.346 123.572 120.300 -0.123 0.000 2.609 7 Y HA 0.686 5.236 4.550 -0.000 0.000 0.342 7 Y C -1.963 173.909 175.900 -0.048 0.000 1.058 7 Y CA -1.514 56.530 58.100 -0.094 0.000 1.055 7 Y CB 1.150 39.590 38.460 -0.035 0.000 1.292 7 Y HN 0.584 nan 8.280 nan 0.000 0.476 8 Y N 1.233 121.535 120.300 0.003 0.000 2.376 8 Y HA 0.689 5.239 4.550 0.001 0.000 0.340 8 Y C -1.075 174.917 175.900 0.153 0.000 0.965 8 Y CA -1.038 57.045 58.100 -0.028 0.000 1.078 8 Y CB 2.117 40.526 38.460 -0.086 0.000 1.193 8 Y HN 0.832 nan 8.280 nan 0.000 0.452 9 S N 6.969 122.183 115.700 -0.810 0.000 2.594 9 S HA 0.357 4.828 4.470 0.001 0.000 0.296 9 S C 0.216 174.280 174.600 -0.893 0.000 1.124 9 S CA -0.702 57.150 58.200 -0.580 0.000 1.011 9 S CB 1.057 64.173 63.200 -0.140 0.000 1.016 9 S HN 1.057 nan 8.310 nan 0.000 0.485 10 M N 3.897 123.084 119.600 -0.687 0.000 2.325 10 M HA 0.197 4.678 4.480 0.001 0.000 0.265 10 M C 0.003 175.942 176.300 -0.602 0.000 1.094 10 M CA 1.314 56.225 55.300 -0.647 0.000 1.161 10 M CB 0.134 32.311 32.600 -0.705 0.000 1.358 10 M HN 0.879 nan 8.290 nan 0.000 0.446 11 Y N -0.931 119.237 120.300 -0.220 0.000 2.500 11 Y HA 0.415 4.966 4.550 0.001 0.000 0.246 11 Y C 1.368 176.961 175.900 -0.511 0.000 1.146 11 Y CA 0.147 58.054 58.100 -0.321 0.000 1.230 11 Y CB 0.548 38.818 38.460 -0.316 0.000 1.214 11 Y HN 0.449 nan 8.280 nan 0.000 0.526 12 G N -0.651 107.987 108.800 -0.271 0.000 2.213 12 G HA2 -0.346 3.615 3.960 0.001 0.000 0.236 12 G HA3 -0.346 3.615 3.960 0.001 0.000 0.236 12 G C 0.923 175.711 174.900 -0.188 0.000 0.991 12 G CA 0.573 45.533 45.100 -0.233 0.000 0.629 12 G HN 0.542 nan 8.290 nan 0.000 0.517 13 H N 0.020 119.100 119.070 0.017 0.000 2.363 13 H HA 0.216 4.772 4.556 0.001 0.000 0.301 13 H C 2.680 178.006 175.328 -0.002 0.000 1.074 13 H CA 1.075 57.132 56.048 0.015 0.000 1.354 13 H CB 0.071 29.865 29.762 0.054 0.000 1.397 13 H HN 0.343 nan 8.280 nan 0.000 0.516 14 I N 1.240 121.865 120.570 0.091 0.000 2.286 14 I HA -0.219 3.952 4.170 0.001 0.000 0.248 14 I C 2.399 178.441 176.117 -0.125 0.000 1.115 14 I CA 1.286 62.625 61.300 0.065 0.000 1.392 14 I CB -0.811 37.210 38.000 0.035 0.000 1.065 14 I HN 0.457 nan 8.210 nan 0.000 0.418 15 E N 0.630 120.640 120.200 -0.317 0.000 2.058 15 E HA -0.224 4.127 4.350 0.001 0.000 0.194 15 E C 2.021 178.428 176.600 -0.321 0.000 0.997 15 E CA 2.161 58.197 56.400 -0.606 0.000 0.801 15 E CB 0.150 29.618 29.700 -0.387 0.000 0.746 15 E HN 0.401 nan 8.360 nan 0.000 0.450 16 T N 1.321 115.788 114.554 -0.145 0.000 2.684 16 T HA -0.175 4.176 4.350 0.001 0.000 0.267 16 T C 1.887 176.536 174.700 -0.084 0.000 1.036 16 T CA 1.536 63.588 62.100 -0.081 0.000 1.148 16 T CB -0.106 68.758 68.868 -0.007 0.000 0.863 16 T HN 0.187 nan 8.240 nan 0.000 0.436 17 M N 1.114 120.690 119.600 -0.040 0.000 2.108 17 M HA -0.039 4.442 4.480 0.001 0.000 0.261 17 M C 2.860 179.018 176.300 -0.237 0.000 1.066 17 M CA 1.566 56.822 55.300 -0.072 0.000 1.107 17 M CB -1.337 31.327 32.600 0.107 0.000 1.356 17 M HN 0.332 nan 8.290 nan 0.000 0.406 18 A N 0.323 123.062 122.820 -0.135 0.000 1.933 18 A HA -0.163 4.158 4.320 0.001 0.000 0.218 18 A C 2.277 179.751 177.584 -0.184 0.000 1.175 18 A CA 1.465 53.410 52.037 -0.154 0.000 0.628 18 A CB -0.597 18.320 19.000 -0.139 0.000 0.814 18 A HN 0.484 nan 8.150 nan 0.000 0.444 19 R N -0.596 119.799 120.500 -0.176 0.000 2.115 19 R HA 0.004 4.344 4.340 0.001 0.000 0.230 19 R C 2.393 178.627 176.300 -0.111 0.000 1.111 19 R CA 0.985 57.014 56.100 -0.118 0.000 0.976 19 R CB -0.376 29.864 30.300 -0.099 0.000 0.870 19 R HN 0.514 nan 8.270 nan 0.000 0.445 20 A N 0.827 123.566 122.820 -0.134 0.000 1.898 20 A HA -0.077 4.244 4.320 0.001 0.000 0.216 20 A C 2.339 179.833 177.584 -0.150 0.000 1.181 20 A CA 1.037 53.001 52.037 -0.121 0.000 0.620 20 A CB -0.452 18.481 19.000 -0.112 0.000 0.819 20 A HN 0.080 nan 8.150 nan 0.000 0.442 21 V N 0.044 119.810 119.914 -0.247 0.000 2.287 21 V HA -0.308 3.813 4.120 0.001 0.000 0.248 21 V C 3.063 179.069 176.094 -0.147 0.000 1.053 21 V CA 2.161 64.305 62.300 -0.259 0.000 1.027 21 V CB -1.237 30.307 31.823 -0.465 0.000 0.646 21 V HN 0.617 nan 8.190 nan 0.000 0.447 22 A N -0.805 121.943 122.820 -0.120 0.000 1.898 22 A HA -0.257 4.064 4.320 0.001 0.000 0.216 22 A C 2.294 179.844 177.584 -0.057 0.000 1.181 22 A CA 1.864 53.859 52.037 -0.071 0.000 0.620 22 A CB -0.519 18.451 19.000 -0.049 0.000 0.819 22 A HN 0.626 nan 8.150 nan 0.000 0.442 23 E N -0.473 119.691 120.200 -0.060 0.000 2.085 23 E HA -0.149 4.202 4.350 0.001 0.000 0.194 23 E C 2.059 178.634 176.600 -0.041 0.000 0.994 23 E CA 1.106 57.479 56.400 -0.044 0.000 0.801 23 E CB -0.388 29.286 29.700 -0.043 0.000 0.743 23 E HN 0.529 nan 8.360 nan 0.000 0.453 24 G N 0.647 109.414 108.800 -0.054 0.000 2.421 24 G HA2 -0.245 3.716 3.960 0.001 0.000 0.216 24 G HA3 -0.245 3.716 3.960 0.001 0.000 0.216 24 G C 1.659 176.528 174.900 -0.052 0.000 1.171 24 G CA 0.928 45.998 45.100 -0.050 0.000 0.775 24 G HN 0.409 nan 8.290 nan 0.000 0.543 25 A N 0.807 123.592 122.820 -0.058 0.000 1.933 25 A HA 0.001 4.322 4.320 0.001 0.000 0.218 25 A C 2.641 180.207 177.584 -0.031 0.000 1.175 25 A CA 2.222 54.230 52.037 -0.049 0.000 0.628 25 A CB -0.585 18.386 19.000 -0.048 0.000 0.814 25 A HN 0.301 nan 8.150 nan 0.000 0.444 26 S N -0.332 115.352 115.700 -0.026 0.000 2.474 26 S HA -0.093 4.378 4.470 0.001 0.000 0.235 26 S C 1.670 176.263 174.600 -0.013 0.000 0.997 26 S CA 1.285 59.476 58.200 -0.015 0.000 0.949 26 S CB -0.170 63.021 63.200 -0.014 0.000 0.766 26 S HN 0.636 nan 8.310 nan 0.000 0.517 27 K N 0.962 121.352 120.400 -0.016 0.000 2.362 27 K HA 0.036 4.357 4.320 0.001 0.000 0.200 27 K C 0.025 176.620 176.600 -0.008 0.000 1.046 27 K CA 0.406 56.687 56.287 -0.011 0.000 0.952 27 K CB 0.025 32.518 32.500 -0.010 0.000 0.753 27 K HN 0.156 nan 8.250 nan 0.000 0.466 28 V N 2.708 122.615 119.914 -0.012 0.000 2.408 28 V HA 0.000 4.121 4.120 0.001 0.000 0.267 28 V C -0.170 175.921 176.094 -0.005 0.000 1.047 28 V CA -0.779 61.515 62.300 -0.009 0.000 0.937 28 V CB 0.949 32.762 31.823 -0.017 0.000 0.999 28 V HN 0.135 nan 8.190 nan 0.000 0.472 29 D N 4.231 124.631 120.400 -0.001 0.000 2.434 29 D HA 0.374 5.014 4.640 0.001 0.000 0.252 29 D C 1.110 177.409 176.300 -0.000 0.000 1.185 29 D CA 1.844 55.844 54.000 0.000 0.000 0.886 29 D CB 0.586 41.387 40.800 0.002 0.000 1.148 29 D HN 0.909 nan 8.370 nan 0.000 0.483 30 G N 2.343 111.143 108.800 0.000 0.000 2.179 30 G HA2 -0.096 3.864 3.960 0.001 0.000 0.220 30 G HA3 -0.096 3.864 3.960 0.001 0.000 0.220 30 G C 0.303 175.204 174.900 0.002 0.000 0.990 30 G CA 0.086 45.186 45.100 0.001 0.000 0.646 30 G HN 0.902 nan 8.290 nan 0.000 0.517 31 A N 0.307 123.129 122.820 0.002 0.000 2.301 31 A HA 0.712 5.033 4.320 0.001 0.000 0.298 31 A C 0.103 177.695 177.584 0.015 0.000 1.185 31 A CA 0.333 52.373 52.037 0.006 0.000 0.830 31 A CB 0.754 19.753 19.000 -0.003 0.000 1.112 31 A HN 0.590 nan 8.150 nan 0.000 0.508 32 E N 2.791 123.009 120.200 0.029 0.000 2.092 32 E HA 0.506 4.857 4.350 0.001 0.000 0.271 32 E C -1.463 175.179 176.600 0.070 0.000 0.919 32 E CA -0.405 56.020 56.400 0.042 0.000 0.760 32 E CB 1.043 30.766 29.700 0.039 0.000 1.106 32 E HN 0.383 nan 8.360 nan 0.000 0.408 33 V N 5.447 125.391 119.914 0.050 0.000 2.459 33 V HA 0.432 4.553 4.120 0.001 0.000 0.295 33 V C -0.131 175.989 176.094 0.043 0.000 1.029 33 V CA -0.723 61.601 62.300 0.038 0.000 0.874 33 V CB 1.390 33.217 31.823 0.006 0.000 0.985 33 V HN 0.577 nan 8.190 nan 0.000 0.438 34 V N 4.156 124.085 119.914 0.026 0.000 2.876 34 V HA 0.854 4.975 4.120 0.001 0.000 0.312 34 V C -0.945 175.115 176.094 -0.056 0.000 1.085 34 V CA -0.545 61.763 62.300 0.013 0.000 0.945 34 V CB 2.297 34.177 31.823 0.094 0.000 1.017 34 V HN 0.517 nan 8.190 nan 0.000 0.428 35 V N 4.974 124.879 119.914 -0.016 0.000 2.448 35 V HA 0.676 4.797 4.120 0.001 0.000 0.295 35 V C -0.013 176.081 176.094 -0.000 0.000 1.025 35 V CA -0.551 61.758 62.300 0.016 0.000 0.859 35 V CB 1.532 33.404 31.823 0.080 0.000 0.988 35 V HN 1.057 nan 8.190 nan 0.000 0.431 36 K N 3.793 124.156 120.400 -0.062 0.000 2.512 36 K HA 0.689 5.010 4.320 0.001 0.000 0.263 36 K C -0.967 175.390 176.600 -0.406 0.000 0.966 36 K CA -1.075 55.112 56.287 -0.166 0.000 0.851 36 K CB 3.441 35.838 32.500 -0.173 0.000 1.395 36 K HN 0.806 nan 8.250 nan 0.000 0.440 37 R N -0.825 119.352 120.500 -0.538 0.000 2.787 37 R HA 0.580 4.921 4.340 0.001 0.000 0.271 37 R C -0.125 175.859 176.300 -0.527 0.000 0.993 37 R CA -0.877 54.735 56.100 -0.814 0.000 0.993 37 R CB 1.030 30.771 30.300 -0.932 0.000 1.155 37 R HN 0.379 nan 8.270 nan 0.000 0.486 38 V N -1.313 118.297 119.914 -0.507 0.000 2.732 38 V HA 0.444 4.565 4.120 0.001 0.000 0.297 38 V C -2.315 173.679 176.094 -0.165 0.000 1.060 38 V CA -2.269 59.736 62.300 -0.490 0.000 1.038 38 V CB 0.447 31.930 31.823 -0.567 0.000 1.003 38 V HN 0.701 nan 8.190 nan 0.000 0.481 39 P HA 0.166 nan 4.420 nan 0.000 0.268 39 P C -0.351 176.945 177.300 -0.006 0.000 1.208 39 P CA 0.090 63.192 63.100 0.004 0.000 0.777 39 P CB 0.360 32.093 31.700 0.055 0.000 0.875 40 E N 1.015 121.228 120.200 0.021 0.000 2.418 40 E HA 0.181 4.532 4.350 0.001 0.000 0.261 40 E C -0.270 176.300 176.600 -0.050 0.000 1.070 40 E CA 0.576 56.976 56.400 -0.000 0.000 0.931 40 E CB 0.159 29.889 29.700 0.049 0.000 0.954 40 E HN 0.314 nan 8.360 nan 0.000 0.439 53 K N 0.462 120.855 120.400 -0.011 0.000 2.144 53 K HA 0.607 4.928 4.320 0.001 0.000 0.270 53 K C 0.939 177.524 176.600 -0.025 0.000 1.005 53 K CA -0.321 55.953 56.287 -0.021 0.000 0.932 53 K CB 1.037 33.509 32.500 -0.048 0.000 1.021 53 K HN 0.657 nan 8.250 nan 0.000 0.462 54 T N 2.403 116.949 114.554 -0.013 0.000 2.928 54 T HA 0.013 4.364 4.350 0.001 0.000 0.305 54 T C -0.029 174.666 174.700 -0.009 0.000 1.035 54 T CA -0.428 61.667 62.100 -0.008 0.000 1.145 54 T CB 0.584 69.451 68.868 -0.002 0.000 0.963 54 T HN 0.410 nan 8.240 nan 0.000 0.545 55 Q N 2.955 122.752 119.800 -0.005 0.000 2.340 55 Q HA 0.258 4.599 4.340 0.001 0.000 0.249 55 Q C 1.336 177.348 176.000 0.020 0.000 0.957 55 Q CA 0.041 55.848 55.803 0.006 0.000 0.882 55 Q CB 1.553 30.287 28.738 -0.007 0.000 1.235 55 Q HN 1.028 nan 8.270 nan 0.000 0.439 56 T N -2.295 112.290 114.554 0.052 0.000 3.238 56 T HA 0.321 4.672 4.350 0.001 0.000 0.242 56 T C 0.783 175.517 174.700 0.055 0.000 0.980 56 T CA 0.323 62.454 62.100 0.052 0.000 1.235 56 T CB -0.234 68.667 68.868 0.055 0.000 1.069 56 T HN 0.595 nan 8.240 nan 0.000 0.407 57 A N 3.672 126.555 122.820 0.104 0.000 2.425 57 A HA 0.578 4.898 4.320 0.001 0.000 0.242 57 A C -2.418 175.158 177.584 -0.014 0.000 1.077 57 A CA -1.139 50.939 52.037 0.067 0.000 0.781 57 A CB -0.641 18.450 19.000 0.151 0.000 1.020 57 A HN 0.390 nan 8.150 nan 0.000 0.494 58 P HA 0.164 nan 4.420 nan 0.000 0.267 58 P C -0.205 177.054 177.300 -0.068 0.000 1.200 58 P CA -0.081 63.004 63.100 -0.026 0.000 0.772 58 P CB 0.526 32.223 31.700 -0.006 0.000 0.855 59 V N 1.797 121.679 119.914 -0.053 0.000 2.498 59 V HA 0.613 4.733 4.120 0.001 0.000 0.279 59 V C -0.074 175.999 176.094 -0.035 0.000 1.048 59 V CA -0.553 61.701 62.300 -0.075 0.000 0.967 59 V CB 0.353 32.147 31.823 -0.048 0.000 0.988 59 V HN 0.664 nan 8.190 nan 0.000 0.473 60 A N 5.072 127.847 122.820 -0.075 0.000 2.322 60 A HA 0.743 5.064 4.320 0.001 0.000 0.269 60 A C 0.537 178.264 177.584 0.239 0.000 1.094 60 A CA 0.152 52.209 52.037 0.034 0.000 0.807 60 A CB 0.557 19.516 19.000 -0.069 0.000 1.047 60 A HN 1.476 nan 8.150 nan 0.000 0.487 61 T N -0.681 114.033 114.554 0.267 0.000 2.925 61 T HA 0.551 4.902 4.350 0.001 0.000 0.285 61 T C -2.207 172.644 174.700 0.253 0.000 1.021 61 T CA -1.783 60.478 62.100 0.269 0.000 1.042 61 T CB 1.456 70.399 68.868 0.126 0.000 1.037 61 T HN 0.266 nan 8.240 nan 0.000 0.481 62 P HA -0.147 nan 4.420 nan 0.000 0.216 62 P C 1.587 178.875 177.300 -0.020 0.000 1.154 62 P CA 1.290 64.191 63.100 -0.331 0.000 0.865 62 P CB 0.076 31.497 31.700 -0.465 0.000 0.789 63 Q N -0.812 119.002 119.800 0.023 0.000 2.369 63 Q HA -0.122 4.219 4.340 0.001 0.000 0.206 63 Q C 1.953 178.016 176.000 0.105 0.000 0.963 63 Q CA 0.711 56.549 55.803 0.058 0.000 0.894 63 Q CB -0.292 28.471 28.738 0.043 0.000 0.965 63 Q HN 0.471 nan 8.270 nan 0.000 0.475 64 E N 0.725 121.014 120.200 0.148 0.000 2.209 64 E HA -0.187 4.164 4.350 0.001 0.000 0.196 64 E C 1.924 178.702 176.600 0.298 0.000 0.993 64 E CA 0.696 57.221 56.400 0.208 0.000 0.819 64 E CB -0.093 29.752 29.700 0.242 0.000 0.745 64 E HN 0.387 nan 8.360 nan 0.000 0.477 65 L N 0.325 121.704 121.223 0.260 0.000 2.127 65 L HA -0.202 4.139 4.340 0.001 0.000 0.211 65 L C 2.543 179.563 176.870 0.251 0.000 1.089 65 L CA 1.051 56.052 54.840 0.269 0.000 0.757 65 L CB -0.732 41.452 42.059 0.209 0.000 0.899 65 L HN 0.148 nan 8.230 nan 0.000 0.434 66 A N -0.354 122.562 122.820 0.160 0.000 2.125 66 A HA -0.181 4.139 4.320 0.001 0.000 0.219 66 A C 1.621 179.234 177.584 0.048 0.000 1.156 66 A CA 1.518 53.618 52.037 0.104 0.000 0.671 66 A CB -0.379 18.666 19.000 0.075 0.000 0.794 66 A HN 0.362 nan 8.150 nan 0.000 0.459 67 D N -1.807 118.593 120.400 0.000 0.000 2.355 67 D HA 0.105 4.746 4.640 0.001 0.000 0.218 67 D C -0.427 175.579 176.300 -0.491 0.000 1.004 67 D CA 0.572 54.420 54.000 -0.254 0.000 0.880 67 D CB -0.042 40.525 40.800 -0.390 0.000 0.911 67 D HN 0.536 nan 8.370 nan 0.000 0.528 68 Y N 0.369 120.676 120.300 0.013 0.000 2.487 68 Y HA 0.218 4.766 4.550 -0.003 0.000 0.337 68 Y C 1.344 177.247 175.900 0.005 0.000 1.076 68 Y CA -0.891 57.209 58.100 0.001 0.000 1.115 68 Y CB 1.450 39.901 38.460 -0.015 0.000 1.235 68 Y HN -0.281 nan 8.280 nan 0.000 0.468 69 D N 0.985 121.466 120.400 0.135 0.000 2.271 69 D HA 0.205 4.846 4.640 0.001 0.000 0.206 69 D C 0.012 176.356 176.300 0.074 0.000 0.967 69 D CA 0.678 54.723 54.000 0.075 0.000 0.867 69 D CB 0.525 41.348 40.800 0.039 0.000 0.960 69 D HN 0.459 nan 8.370 nan 0.000 0.509 70 A N 0.473 123.349 122.820 0.094 0.000 2.486 70 A HA 0.671 4.992 4.320 0.001 0.000 0.300 70 A C -1.182 176.406 177.584 0.007 0.000 1.048 70 A CA -0.554 51.511 52.037 0.045 0.000 0.696 70 A CB 1.546 20.550 19.000 0.007 0.000 1.278 70 A HN 0.009 nan 8.150 nan 0.000 0.405 71 I N 2.188 122.736 120.570 -0.036 0.000 2.466 71 I HA 0.408 4.579 4.170 0.001 0.000 0.289 71 I C -0.952 175.017 176.117 -0.247 0.000 1.026 71 I CA -0.283 60.854 61.300 -0.272 0.000 1.078 71 I CB 1.986 39.710 38.000 -0.460 0.000 1.249 71 I HN 0.502 nan 8.210 nan 0.000 0.429 72 I N 6.018 126.450 120.570 -0.230 0.000 2.355 72 I HA 0.353 4.524 4.170 0.001 0.000 0.288 72 I C -0.882 175.261 176.117 0.043 0.000 0.999 72 I CA -0.362 60.974 61.300 0.059 0.000 1.163 72 I CB 0.763 38.855 38.000 0.152 0.000 1.316 72 I HN 0.324 nan 8.210 nan 0.000 0.454 73 F N 3.885 123.938 119.950 0.171 0.000 2.410 73 F HA 0.593 5.123 4.527 0.004 0.000 0.349 73 F C 0.973 176.547 175.800 -0.377 0.000 1.117 73 F CA -0.541 57.454 58.000 -0.010 0.000 1.104 73 F CB 1.705 40.707 39.000 0.004 0.000 1.122 73 F HN 0.407 nan 8.300 nan 0.000 0.483 74 G N 1.254 109.759 108.800 -0.492 0.000 2.478 74 G HA2 0.534 4.495 3.960 0.001 0.000 0.317 74 G HA3 0.534 4.495 3.960 0.001 0.000 0.317 74 G C -1.300 173.351 174.900 -0.414 0.000 1.259 74 G CA -0.555 43.755 45.100 -1.318 0.000 0.933 74 G HN 0.602 nan 8.290 nan 0.000 0.478 75 T N 2.756 117.128 114.554 -0.303 0.000 2.956 75 T HA 0.683 5.034 4.350 0.001 0.000 0.312 75 T C -2.904 171.783 174.700 -0.021 0.000 1.151 75 T CA -1.311 60.753 62.100 -0.060 0.000 1.024 75 T CB 2.324 71.179 68.868 -0.021 0.000 1.140 75 T HN 0.258 nan 8.240 nan 0.000 0.473 76 P HA 0.268 nan 4.420 nan 0.000 0.272 76 P C -0.368 176.936 177.300 0.007 0.000 1.230 76 P CA -0.207 62.920 63.100 0.045 0.000 0.788 76 P CB 0.390 32.134 31.700 0.073 0.000 0.949 77 T N 1.143 115.690 114.554 -0.011 0.000 2.910 77 T HA 0.348 4.699 4.350 0.001 0.000 0.293 77 T C -0.164 174.465 174.700 -0.118 0.000 1.015 77 T CA -0.295 61.776 62.100 -0.048 0.000 1.094 77 T CB -0.051 68.798 68.868 -0.033 0.000 0.968 77 T HN 0.199 nan 8.240 nan 0.000 0.521 78 R N 3.553 123.958 120.500 -0.159 0.000 2.352 78 R HA 0.411 4.752 4.340 0.001 0.000 0.304 78 R C -0.651 175.483 176.300 -0.278 0.000 1.104 78 R CA -0.769 55.112 56.100 -0.365 0.000 0.991 78 R CB -0.951 29.195 30.300 -0.257 0.000 1.140 78 R HN 0.706 nan 8.270 nan 0.000 0.540 79 F N 2.676 122.631 119.950 0.008 0.000 3.090 79 F HA -0.205 4.323 4.527 0.002 0.000 0.282 79 F C 1.312 177.106 175.800 -0.010 0.000 0.923 79 F CA 1.314 59.314 58.000 0.000 0.000 0.977 79 F CB -1.733 37.265 39.000 -0.003 0.000 0.954 79 F HN 0.865 nan 8.300 nan 0.000 0.695 80 G N -0.981 107.872 108.800 0.089 0.000 2.159 80 G HA2 -0.344 3.616 3.960 0.001 0.000 0.256 80 G HA3 -0.344 3.616 3.960 0.001 0.000 0.256 80 G C -0.025 174.879 174.900 0.007 0.000 0.977 80 G CA 0.274 45.398 45.100 0.040 0.000 0.652 80 G HN 0.779 nan 8.290 nan 0.000 0.531 81 N N -0.223 118.483 118.700 0.011 0.000 2.432 81 N HA 0.734 5.475 4.740 0.001 0.000 0.292 81 N C 0.906 176.394 175.510 -0.038 0.000 1.193 81 N CA -0.517 52.524 53.050 -0.015 0.000 0.878 81 N CB 0.650 39.142 38.487 0.008 0.000 1.252 81 N HN 0.464 nan 8.380 nan 0.000 0.520 82 M N 0.143 119.714 119.600 -0.047 0.000 2.245 82 M HA 0.226 4.707 4.480 0.001 0.000 0.312 82 M C 0.215 176.485 176.300 -0.049 0.000 1.070 82 M CA -0.408 54.864 55.300 -0.048 0.000 1.162 82 M CB 0.117 32.688 32.600 -0.049 0.000 1.448 82 M HN 0.513 nan 8.290 nan 0.000 0.446 83 S N 1.507 117.180 115.700 -0.046 0.000 2.566 83 S HA 0.214 4.685 4.470 0.001 0.000 0.280 83 S C 1.194 175.727 174.600 -0.111 0.000 1.343 83 S CA -0.386 57.768 58.200 -0.077 0.000 1.036 83 S CB 0.665 63.840 63.200 -0.041 0.000 0.866 83 S HN 0.923 nan 8.310 nan 0.000 0.526 84 G N 1.344 110.062 108.800 -0.137 0.000 2.442 84 G HA2 -0.207 3.754 3.960 0.001 0.000 0.219 84 G HA3 -0.207 3.754 3.960 0.001 0.000 0.219 84 G C 1.257 176.055 174.900 -0.170 0.000 1.141 84 G CA 0.944 45.968 45.100 -0.126 0.000 0.763 84 G HN 0.750 nan 8.290 nan 0.000 0.554 85 Q N -0.765 118.839 119.800 -0.327 0.000 2.050 85 Q HA 0.017 4.358 4.340 0.001 0.000 0.202 85 Q C 2.383 178.278 176.000 -0.174 0.000 0.980 85 Q CA 1.614 57.179 55.803 -0.397 0.000 0.840 85 Q CB -0.339 27.778 28.738 -1.036 0.000 0.898 85 Q HN 0.513 nan 8.270 nan 0.000 0.424 86 M N 0.124 119.651 119.600 -0.122 0.000 2.200 86 M HA -0.062 4.419 4.480 0.001 0.000 0.265 86 M C 1.948 178.291 176.300 0.071 0.000 1.066 86 M CA 1.533 56.844 55.300 0.019 0.000 1.127 86 M CB -0.023 32.596 32.600 0.031 0.000 1.379 86 M HN 0.045 nan 8.290 nan 0.000 0.420 87 R N -1.059 119.441 120.500 0.001 0.000 2.066 87 R HA -0.120 4.221 4.340 0.001 0.000 0.232 87 R C 1.674 177.984 176.300 0.016 0.000 1.131 87 R CA 2.108 58.208 56.100 -0.000 0.000 0.955 87 R CB -0.608 29.673 30.300 -0.031 0.000 0.851 87 R HN 0.396 nan 8.270 nan 0.000 0.432 88 T N 0.730 115.288 114.554 0.007 0.000 2.746 88 T HA -0.166 4.185 4.350 0.001 0.000 0.267 88 T C 1.316 176.048 174.700 0.054 0.000 1.039 88 T CA 1.516 63.621 62.100 0.009 0.000 1.142 88 T CB -0.369 68.491 68.868 -0.013 0.000 0.866 88 T HN 0.264 nan 8.240 nan 0.000 0.444 89 F N 1.574 121.499 119.950 -0.041 0.000 2.102 89 F HA -0.006 4.522 4.527 0.001 0.000 0.298 89 F C 1.897 177.707 175.800 0.016 0.000 1.105 89 F CA 1.191 59.185 58.000 -0.010 0.000 1.239 89 F CB -0.370 38.628 39.000 -0.003 0.000 0.991 89 F HN 0.040 nan 8.300 nan 0.000 0.474 90 L N -0.205 121.113 121.223 0.158 0.000 2.201 90 L HA -0.175 4.166 4.340 0.001 0.000 0.212 90 L C 1.792 178.662 176.870 -0.001 0.000 1.105 90 L CA 0.902 55.785 54.840 0.071 0.000 0.775 90 L CB -0.775 41.342 42.059 0.096 0.000 0.913 90 L HN 0.053 nan 8.230 nan 0.000 0.440 91 D N 0.133 120.518 120.400 -0.024 0.000 2.218 91 D HA -0.186 4.455 4.640 0.001 0.000 0.204 91 D C 1.714 177.973 176.300 -0.068 0.000 0.976 91 D CA 1.080 55.050 54.000 -0.050 0.000 0.853 91 D CB -0.053 40.715 40.800 -0.053 0.000 0.939 91 D HN 0.424 nan 8.370 nan 0.000 0.481 92 Q N -0.508 119.217 119.800 -0.125 0.000 2.247 92 Q HA 0.061 4.402 4.340 0.001 0.000 0.205 92 Q C 0.805 176.726 176.000 -0.133 0.000 0.896 92 Q CA 0.263 55.977 55.803 -0.148 0.000 0.950 92 Q CB 0.266 28.872 28.738 -0.220 0.000 1.054 92 Q HN 0.225 nan 8.270 nan 0.000 0.482 93 T N -4.716 109.808 114.554 -0.050 0.000 3.186 93 T HA 0.186 4.536 4.350 0.001 0.000 0.257 93 T C 1.552 176.389 174.700 0.227 0.000 1.029 93 T CA 0.193 62.336 62.100 0.071 0.000 0.916 93 T CB 0.568 69.488 68.868 0.086 0.000 1.041 93 T HN 0.242 nan 8.240 nan 0.000 0.562 94 G N 1.788 110.662 108.800 0.123 0.000 2.442 94 G HA2 -0.001 3.960 3.960 0.001 0.000 0.219 94 G HA3 -0.001 3.960 3.960 0.001 0.000 0.219 94 G C 1.509 176.545 174.900 0.228 0.000 1.141 94 G CA 0.524 45.711 45.100 0.144 0.000 0.763 94 G HN 0.610 nan 8.290 nan 0.000 0.554 95 G N 0.746 109.636 108.800 0.149 0.000 2.408 95 G HA2 -0.099 3.862 3.960 0.001 0.000 0.217 95 G HA3 -0.099 3.862 3.960 0.001 0.000 0.217 95 G C 1.788 176.782 174.900 0.157 0.000 1.150 95 G CA 0.651 45.830 45.100 0.131 0.000 0.776 95 G HN 0.427 nan 8.290 nan 0.000 0.542 96 L N -1.329 120.010 121.223 0.193 0.000 2.017 96 L HA -0.040 4.301 4.340 0.001 0.000 0.208 96 L C 2.609 179.656 176.870 0.296 0.000 1.073 96 L CA 1.300 56.273 54.840 0.221 0.000 0.745 96 L CB -0.474 41.723 42.059 0.230 0.000 0.894 96 L HN 0.415 nan 8.230 nan 0.000 0.432 97 W N 1.152 122.571 121.300 0.197 0.000 2.335 97 W HA -0.276 4.385 4.660 0.001 0.000 0.311 97 W C 2.526 179.063 176.519 0.031 0.000 1.213 97 W CA 2.072 59.444 57.345 0.045 0.000 1.274 97 W CB -0.146 29.220 29.460 -0.158 0.000 1.148 97 W HN 0.107 nan 8.180 nan 0.000 0.498 98 A N -0.501 122.430 122.820 0.186 0.000 2.121 98 A HA -0.124 4.196 4.320 0.001 0.000 0.218 98 A C 1.916 179.432 177.584 -0.113 0.000 1.154 98 A CA 1.979 54.015 52.037 -0.001 0.000 0.679 98 A CB -1.101 17.998 19.000 0.165 0.000 0.795 98 A HN 0.365 nan 8.150 nan 0.000 0.458 99 S N -2.485 113.182 115.700 -0.055 0.000 2.539 99 S HA 0.412 4.883 4.470 0.001 0.000 0.221 99 S C 1.238 175.791 174.600 -0.080 0.000 0.987 99 S CA 0.909 59.075 58.200 -0.057 0.000 0.929 99 S CB -0.171 63.028 63.200 -0.001 0.000 0.832 99 S HN 1.831 nan 8.310 nan 0.000 0.492 100 G N 1.106 109.834 108.800 -0.121 0.000 2.198 100 G HA2 -0.229 3.732 3.960 0.001 0.000 0.260 100 G HA3 -0.229 3.732 3.960 0.001 0.000 0.260 100 G C 0.931 175.873 174.900 0.071 0.000 1.025 100 G CA 0.184 45.241 45.100 -0.070 0.000 0.769 100 G HN 1.126 nan 8.290 nan 0.000 0.507 101 A N -0.746 122.136 122.820 0.104 0.000 1.933 101 A HA 0.267 4.587 4.320 0.001 0.000 0.218 101 A C 2.247 179.921 177.584 0.150 0.000 1.175 101 A CA 1.668 53.774 52.037 0.115 0.000 0.628 101 A CB -0.143 18.924 19.000 0.112 0.000 0.814 101 A HN 0.843 nan 8.150 nan 0.000 0.444 102 L N -2.012 119.337 121.223 0.210 0.000 2.607 102 L HA 0.150 4.490 4.340 0.001 0.000 0.228 102 L C 0.511 177.490 176.870 0.180 0.000 1.123 102 L CA -0.467 54.483 54.840 0.183 0.000 0.890 102 L CB -0.328 41.819 42.059 0.147 0.000 1.103 102 L HN 0.429 nan 8.230 nan 0.000 0.468 103 Y N 1.478 121.833 120.300 0.092 0.000 2.805 103 Y HA 0.108 4.659 4.550 0.001 0.000 0.331 103 Y C 1.481 177.408 175.900 0.045 0.000 1.241 103 Y CA 1.218 59.353 58.100 0.058 0.000 1.546 103 Y CB 0.489 38.953 38.460 0.007 0.000 1.248 103 Y HN 0.287 nan 8.280 nan 0.000 0.559 104 G N 3.696 112.280 108.800 -0.360 0.000 2.184 104 G HA2 -0.316 3.645 3.960 0.001 0.000 0.264 104 G HA3 -0.316 3.645 3.960 0.001 0.000 0.264 104 G C 0.325 175.194 174.900 -0.051 0.000 0.975 104 G CA 0.293 45.293 45.100 -0.168 0.000 0.642 104 G HN 0.579 nan 8.290 nan 0.000 0.536 105 K N -0.037 120.358 120.400 -0.009 0.000 2.202 105 K HA 0.582 4.903 4.320 0.001 0.000 0.264 105 K C 0.838 177.448 176.600 0.017 0.000 1.010 105 K CA -0.608 55.696 56.287 0.028 0.000 0.940 105 K CB 0.847 33.392 32.500 0.075 0.000 0.983 105 K HN 0.205 nan 8.250 nan 0.000 0.475 106 L N 1.828 123.063 121.223 0.020 0.000 2.380 106 L HA 0.298 4.639 4.340 0.001 0.000 0.273 106 L C 0.089 177.006 176.870 0.078 0.000 1.138 106 L CA -0.322 54.525 54.840 0.011 0.000 0.832 106 L CB 0.950 42.996 42.059 -0.023 0.000 1.124 106 L HN 0.681 nan 8.230 nan 0.000 0.454 107 A N 2.673 125.552 122.820 0.098 0.000 2.386 107 A HA 0.795 5.116 4.320 0.001 0.000 0.311 107 A C -0.697 177.015 177.584 0.214 0.000 1.068 107 A CA -0.411 51.771 52.037 0.242 0.000 0.743 107 A CB 2.066 21.228 19.000 0.270 0.000 1.258 107 A HN 0.546 nan 8.150 nan 0.000 0.429 108 S N -0.331 115.577 115.700 0.346 0.000 2.556 108 S HA 0.711 5.182 4.470 0.001 0.000 0.271 108 S C -1.668 173.235 174.600 0.504 0.000 1.135 108 S CA -0.103 58.317 58.200 0.367 0.000 0.858 108 S CB 1.713 65.067 63.200 0.256 0.000 1.114 108 S HN 2.089 nan 8.310 nan 0.000 0.468 109 V N 4.472 124.700 119.914 0.523 0.000 2.789 109 V HA 0.972 5.093 4.120 0.001 0.000 0.311 109 V C -1.770 174.596 176.094 0.454 0.000 1.073 109 V CA -0.772 61.797 62.300 0.448 0.000 0.921 109 V CB 1.528 33.529 31.823 0.296 0.000 1.009 109 V HN 0.884 nan 8.190 nan 0.000 0.426 110 F N 3.340 123.407 119.950 0.195 0.000 2.603 110 F HA 0.988 5.517 4.527 0.003 0.000 0.317 110 F C -0.296 175.572 175.800 0.113 0.000 1.066 110 F CA -0.223 57.862 58.000 0.142 0.000 0.941 110 F CB 1.599 40.671 39.000 0.120 0.000 1.291 110 F HN 0.786 nan 8.300 nan 0.000 0.472 111 S N 0.407 116.214 115.700 0.179 0.000 2.671 111 S HA 0.913 5.384 4.470 0.001 0.000 0.277 111 S C -1.133 173.530 174.600 0.105 0.000 1.165 111 S CA -0.212 58.021 58.200 0.055 0.000 0.822 111 S CB 1.273 64.488 63.200 0.025 0.000 1.150 111 S HN 1.586 nan 8.310 nan 0.000 0.479 112 S N -0.078 115.664 115.700 0.070 0.000 2.618 112 S HA 0.795 5.266 4.470 0.001 0.000 0.277 112 S C -0.248 174.386 174.600 0.056 0.000 1.138 112 S CA -0.418 57.830 58.200 0.079 0.000 0.844 112 S CB 0.898 64.166 63.200 0.113 0.000 1.127 112 S HN 1.445 nan 8.310 nan 0.000 0.474 113 T N -0.808 113.776 114.554 0.049 0.000 2.868 113 T HA 0.757 5.108 4.350 0.001 0.000 0.292 113 T C 0.554 175.284 174.700 0.050 0.000 1.028 113 T CA -0.043 62.078 62.100 0.036 0.000 1.059 113 T CB 0.687 69.571 68.868 0.025 0.000 0.991 113 T HN 1.514 nan 8.240 nan 0.000 0.531 118 G N -0.612 108.208 108.800 0.034 0.000 2.175 118 G HA2 -0.237 3.724 3.960 0.001 0.000 0.244 118 G HA3 -0.237 3.724 3.960 0.001 0.000 0.244 118 G C 1.278 176.185 174.900 0.011 0.000 0.982 118 G CA 1.586 46.702 45.100 0.026 0.000 0.641 118 G HN 1.421 nan 8.290 nan 0.000 0.527 119 Q N -0.147 119.667 119.800 0.023 0.000 2.124 119 Q HA 0.004 4.345 4.340 0.001 0.000 0.202 119 Q C 1.943 177.953 176.000 0.017 0.000 0.977 119 Q CA 1.578 57.396 55.803 0.024 0.000 0.850 119 Q CB -0.315 28.450 28.738 0.045 0.000 0.901 119 Q HN 0.642 nan 8.270 nan 0.000 0.429 120 E N 0.651 120.874 120.200 0.039 0.000 2.046 120 E HA -0.147 4.204 4.350 0.001 0.000 0.190 120 E C 2.319 178.830 176.600 -0.149 0.000 0.982 120 E CA 0.982 57.409 56.400 0.046 0.000 0.800 120 E CB 0.080 29.872 29.700 0.154 0.000 0.756 120 E HN 0.380 nan 8.360 nan 0.000 0.449 121 Q N 0.142 119.877 119.800 -0.108 0.000 2.124 121 Q HA -0.114 4.227 4.340 0.001 0.000 0.202 121 Q C 2.270 178.178 176.000 -0.153 0.000 0.977 121 Q CA 1.343 57.063 55.803 -0.138 0.000 0.850 121 Q CB -0.603 28.096 28.738 -0.066 0.000 0.901 121 Q HN 0.267 nan 8.270 nan 0.000 0.429 122 T N 1.685 116.172 114.554 -0.111 0.000 2.720 122 T HA -0.091 4.260 4.350 0.001 0.000 0.268 122 T C 2.046 176.638 174.700 -0.180 0.000 1.037 122 T CA 1.037 63.072 62.100 -0.108 0.000 1.144 122 T CB -0.168 68.663 68.868 -0.063 0.000 0.864 122 T HN 0.195 nan 8.240 nan 0.000 0.444 123 I N 1.519 121.941 120.570 -0.246 0.000 2.193 123 I HA -0.162 4.009 4.170 0.001 0.000 0.240 123 I C 3.008 178.636 176.117 -0.815 0.000 1.084 123 I CA 1.599 62.647 61.300 -0.420 0.000 1.365 123 I CB -0.748 37.048 38.000 -0.339 0.000 1.064 123 I HN 0.383 nan 8.210 nan 0.000 0.410 124 T N -1.390 112.639 114.554 -0.874 0.000 2.788 124 T HA -0.158 4.193 4.350 0.001 0.000 0.268 124 T C 2.005 176.507 174.700 -0.329 0.000 1.044 124 T CA 1.416 62.989 62.100 -0.880 0.000 1.139 124 T CB -0.736 67.708 68.868 -0.707 0.000 0.867 124 T HN 0.450 nan 8.240 nan 0.000 0.454 125 S N 1.268 116.826 115.700 -0.237 0.000 2.383 125 S HA -0.127 4.343 4.470 0.001 0.000 0.227 125 S C 2.142 176.707 174.600 -0.059 0.000 1.026 125 S CA 1.411 59.550 58.200 -0.101 0.000 0.981 125 S CB -1.446 61.704 63.200 -0.083 0.000 0.818 125 S HN 0.567 nan 8.310 nan 0.000 0.472 126 T N 0.912 115.402 114.554 -0.107 0.000 2.746 126 T HA -0.056 4.295 4.350 0.001 0.000 0.267 126 T C 1.325 176.074 174.700 0.082 0.000 1.039 126 T CA 1.250 63.315 62.100 -0.059 0.000 1.142 126 T CB -0.439 68.369 68.868 -0.101 0.000 0.866 126 T HN 0.507 nan 8.240 nan 0.000 0.444 127 W N 2.021 123.292 121.300 -0.048 0.000 2.318 127 W HA -0.151 4.509 4.660 0.001 0.000 0.313 127 W C 2.921 179.441 176.519 0.002 0.000 1.221 127 W CA 1.592 58.922 57.345 -0.023 0.000 1.266 127 W CB -1.829 27.625 29.460 -0.010 0.000 1.150 127 W HN 0.434 nan 8.180 nan 0.000 0.496 128 T N -3.202 111.506 114.554 0.256 0.000 2.746 128 T HA -0.179 4.172 4.350 0.001 0.000 0.267 128 T C 1.684 176.537 174.700 0.255 0.000 1.039 128 T CA 2.255 64.482 62.100 0.212 0.000 1.142 128 T CB -0.983 67.979 68.868 0.158 0.000 0.866 128 T HN 0.002 nan 8.240 nan 0.000 0.444 129 T N 2.562 117.207 114.554 0.151 0.000 2.684 129 T HA 0.076 4.426 4.350 0.001 0.000 0.267 129 T C 1.877 176.696 174.700 0.199 0.000 1.036 129 T CA 1.448 63.617 62.100 0.114 0.000 1.148 129 T CB -0.514 68.358 68.868 0.007 0.000 0.863 129 T HN 0.328 nan 8.240 nan 0.000 0.436 130 L N 0.671 121.974 121.223 0.134 0.000 2.291 130 L HA 0.073 4.414 4.340 0.001 0.000 0.214 130 L C 2.970 179.952 176.870 0.188 0.000 1.120 130 L CA 0.620 55.543 54.840 0.139 0.000 0.799 130 L CB -0.643 41.414 42.059 -0.003 0.000 0.925 130 L HN 0.232 nan 8.230 nan 0.000 0.446 131 A N -0.756 122.157 122.820 0.155 0.000 2.019 131 A HA -0.221 4.100 4.320 0.001 0.000 0.219 131 A C 2.049 179.678 177.584 0.075 0.000 1.164 131 A CA 1.233 53.314 52.037 0.073 0.000 0.644 131 A CB -0.743 18.271 19.000 0.025 0.000 0.805 131 A HN 0.440 nan 8.150 nan 0.000 0.449 132 H N -1.504 117.651 119.070 0.142 0.000 2.491 132 H HA -0.077 4.480 4.556 0.001 0.000 0.290 132 H C 1.090 176.591 175.328 0.288 0.000 1.050 132 H CA 1.355 57.509 56.048 0.176 0.000 1.309 132 H CB -0.011 29.777 29.762 0.044 0.000 1.392 132 H HN 0.634 nan 8.280 nan 0.000 0.554 133 H N -0.357 118.933 119.070 0.366 0.000 2.539 133 H HA 0.056 4.613 4.556 0.002 0.000 0.267 133 H C 1.297 176.709 175.328 0.141 0.000 0.982 133 H CA 0.657 56.901 56.048 0.328 0.000 1.146 133 H CB 0.510 30.426 29.762 0.257 0.000 1.382 133 H HN 0.524 nan 8.280 nan 0.000 0.577 134 G N 1.541 110.409 108.800 0.114 0.000 2.179 134 G HA2 -0.307 3.654 3.960 0.001 0.000 0.257 134 G HA3 -0.307 3.654 3.960 0.001 0.000 0.257 134 G C 0.359 175.039 174.900 -0.368 0.000 1.010 134 G CA 0.270 45.214 45.100 -0.258 0.000 0.736 134 G HN 0.257 nan 8.290 nan 0.000 0.513 135 M N 0.005 119.546 119.600 -0.097 0.000 2.242 135 M HA 0.365 4.846 4.480 0.001 0.000 0.344 135 M C 0.868 177.097 176.300 -0.118 0.000 1.140 135 M CA -0.327 54.927 55.300 -0.077 0.000 1.160 135 M CB 1.247 33.873 32.600 0.045 0.000 1.491 135 M HN -0.084 nan 8.290 nan 0.000 0.459 136 V N 4.287 124.132 119.914 -0.115 0.000 2.555 136 V HA 0.203 4.324 4.120 0.001 0.000 0.286 136 V C 0.127 176.150 176.094 -0.119 0.000 1.044 136 V CA -0.131 62.096 62.300 -0.122 0.000 1.026 136 V CB 0.551 32.313 31.823 -0.102 0.000 0.981 136 V HN 0.602 nan 8.190 nan 0.000 0.480 137 I N 5.203 125.654 120.570 -0.198 0.000 2.331 137 I HA 0.332 4.502 4.170 0.001 0.000 0.292 137 I C -0.380 175.566 176.117 -0.285 0.000 0.998 137 I CA -0.414 60.693 61.300 -0.322 0.000 1.267 137 I CB 1.689 39.308 38.000 -0.634 0.000 1.386 137 I HN 0.284 nan 8.210 nan 0.000 0.476 138 V N 8.671 128.492 119.914 -0.155 0.000 2.293 138 V HA 0.333 4.454 4.120 0.001 0.000 0.275 138 V C -1.999 174.171 176.094 0.126 0.000 1.021 138 V CA -1.425 60.858 62.300 -0.028 0.000 0.815 138 V CB 0.801 32.595 31.823 -0.047 0.000 1.025 138 V HN 0.587 nan 8.190 nan 0.000 0.448 139 P HA 0.442 nan 4.420 nan 0.000 0.279 139 P C 0.725 178.268 177.300 0.405 0.000 1.276 139 P CA -0.499 62.829 63.100 0.379 0.000 0.801 139 P CB 1.591 33.522 31.700 0.384 0.000 1.127 140 I N -4.829 115.968 120.570 0.378 0.000 4.070 140 I HA 0.343 4.514 4.170 0.001 0.000 0.328 140 I C 1.062 177.292 176.117 0.190 0.000 1.298 140 I CA 0.102 61.609 61.300 0.345 0.000 1.173 140 I CB -0.493 37.733 38.000 0.377 0.000 1.051 140 I HN 0.509 nan 8.210 nan 0.000 0.409 141 G N 3.100 111.992 108.800 0.154 0.000 2.564 141 G HA2 -0.396 3.564 3.960 0.001 0.000 0.273 141 G HA3 -0.396 3.564 3.960 0.001 0.000 0.273 141 G C 0.295 175.270 174.900 0.125 0.000 1.242 141 G CA 0.676 45.829 45.100 0.088 0.000 0.951 141 G HN 0.629 nan 8.290 nan 0.000 0.564 142 Y N 0.803 121.048 120.300 -0.093 0.000 2.462 142 Y HA 0.743 5.293 4.550 0.000 0.000 0.293 142 Y C 1.205 176.995 175.900 -0.183 0.000 1.195 142 Y CA -0.169 57.860 58.100 -0.118 0.000 1.276 142 Y CB -1.404 37.002 38.460 -0.090 0.000 1.082 142 Y HN 1.093 nan 8.280 nan 0.000 0.514 157 T N -0.145 114.385 114.554 -0.041 0.000 2.932 157 T HA 0.682 5.033 4.350 0.001 0.000 0.289 157 T C -1.946 172.637 174.700 -0.195 0.000 1.039 157 T CA -1.122 60.879 62.100 -0.165 0.000 1.024 157 T CB 2.912 71.696 68.868 -0.138 0.000 1.090 157 T HN 0.169 nan 8.240 nan 0.000 0.496 158 P HA 0.010 nan 4.420 nan 0.000 0.234 158 P C 0.655 177.940 177.300 -0.026 0.000 1.167 158 P CA 0.732 63.708 63.100 -0.206 0.000 0.763 158 P CB -0.233 31.328 31.700 -0.231 0.000 0.835 159 Y N 0.070 120.498 120.300 0.213 0.000 2.475 159 Y HA 0.316 4.867 4.550 0.001 0.000 0.289 159 Y C 1.640 177.766 175.900 0.376 0.000 1.121 159 Y CA 0.140 58.434 58.100 0.323 0.000 1.257 159 Y CB 0.050 38.483 38.460 -0.047 0.000 1.026 159 Y HN 0.015 nan 8.280 nan 0.000 0.555 160 G N -0.736 108.272 108.800 0.347 0.000 2.325 160 G HA2 0.463 4.423 3.960 0.001 0.000 0.297 160 G HA3 0.463 4.423 3.960 0.001 0.000 0.297 160 G C -1.668 173.379 174.900 0.246 0.000 1.448 160 G CA -0.685 44.618 45.100 0.339 0.000 0.838 160 G HN 0.200 nan 8.290 nan 0.000 0.579 161 A N -0.133 122.840 122.820 0.255 0.000 2.445 161 A HA 0.802 5.123 4.320 0.001 0.000 0.242 161 A C 0.890 178.602 177.584 0.212 0.000 1.075 161 A CA 1.030 53.180 52.037 0.188 0.000 0.777 161 A CB 0.161 19.237 19.000 0.127 0.000 1.013 161 A HN 2.222 nan 8.150 nan 0.000 0.493 162 T N -1.454 113.185 114.554 0.142 0.000 2.883 162 T HA 0.724 5.075 4.350 0.001 0.000 0.301 162 T C -0.432 174.322 174.700 0.090 0.000 1.158 162 T CA -0.217 61.960 62.100 0.129 0.000 1.007 162 T CB 1.754 70.677 68.868 0.091 0.000 1.186 162 T HN 1.067 nan 8.240 nan 0.000 0.499 163 T N 0.417 115.020 114.554 0.081 0.000 2.896 163 T HA 0.661 5.012 4.350 0.001 0.000 0.297 163 T C -1.204 173.501 174.700 0.010 0.000 1.108 163 T CA -0.932 61.189 62.100 0.035 0.000 1.004 163 T CB 0.977 69.865 68.868 0.032 0.000 1.159 163 T HN 0.673 nan 8.240 nan 0.000 0.499 164 I N 3.473 124.026 120.570 -0.028 0.000 2.297 164 I HA 0.579 4.750 4.170 0.001 0.000 0.291 164 I C 0.626 176.670 176.117 -0.122 0.000 1.033 164 I CA -0.495 60.776 61.300 -0.048 0.000 1.253 164 I CB 0.864 38.840 38.000 -0.040 0.000 1.396 164 I HN 0.723 nan 8.210 nan 0.000 0.476 171 R N 2.399 122.825 120.500 -0.124 0.000 2.401 171 R HA 0.345 4.686 4.340 0.001 0.000 0.299 171 R C -0.605 175.524 176.300 -0.285 0.000 1.064 171 R CA 0.135 56.145 56.100 -0.151 0.000 1.000 171 R CB 0.389 30.605 30.300 -0.140 0.000 0.973 171 R HN 0.510 nan 8.270 nan 0.000 0.438 172 Q N 4.248 123.964 119.800 -0.141 0.000 2.260 172 Q HA 0.292 4.633 4.340 0.001 0.000 0.238 172 Q C -2.151 173.786 176.000 -0.105 0.000 0.948 172 Q CA -1.892 53.852 55.803 -0.099 0.000 0.895 172 Q CB 0.915 29.676 28.738 0.038 0.000 1.218 172 Q HN 0.502 nan 8.270 nan 0.000 0.470 173 P HA -0.070 nan 4.420 nan 0.000 0.265 173 P C -0.837 176.448 177.300 -0.026 0.000 1.193 173 P CA 0.147 63.226 63.100 -0.035 0.000 0.765 173 P CB 0.599 32.304 31.700 0.007 0.000 0.823 174 S N 2.625 118.307 115.700 -0.029 0.000 2.600 174 S HA 0.070 4.541 4.470 0.001 0.000 0.265 174 S C 1.213 175.802 174.600 -0.019 0.000 1.325 174 S CA -0.454 57.732 58.200 -0.024 0.000 1.002 174 S CB 0.572 63.756 63.200 -0.026 0.000 0.921 174 S HN 0.325 nan 8.310 nan 0.000 0.554 175 Q N 0.881 120.670 119.800 -0.018 0.000 2.181 175 Q HA -0.127 4.214 4.340 0.001 0.000 0.205 175 Q C 1.864 177.853 176.000 -0.018 0.000 0.980 175 Q CA 1.774 57.566 55.803 -0.017 0.000 0.862 175 Q CB -0.664 28.064 28.738 -0.017 0.000 0.905 175 Q HN 0.836 nan 8.270 nan 0.000 0.429 176 E N 0.834 121.022 120.200 -0.021 0.000 2.051 176 E HA -0.152 4.199 4.350 0.001 0.000 0.192 176 E C 1.921 178.511 176.600 -0.017 0.000 0.991 176 E CA 1.138 57.524 56.400 -0.023 0.000 0.799 176 E CB -0.119 29.565 29.700 -0.027 0.000 0.748 176 E HN 0.468 nan 8.360 nan 0.000 0.449 177 E N 0.208 120.400 120.200 -0.014 0.000 2.110 177 E HA -0.129 4.222 4.350 0.001 0.000 0.193 177 E C 2.018 178.615 176.600 -0.005 0.000 0.988 177 E CA 0.747 57.145 56.400 -0.004 0.000 0.804 177 E CB -0.109 29.591 29.700 0.001 0.000 0.745 177 E HN 0.207 nan 8.360 nan 0.000 0.458 178 L N 0.490 121.704 121.223 -0.014 0.000 2.156 178 L HA -0.121 4.220 4.340 0.001 0.000 0.208 178 L C 2.416 179.275 176.870 -0.019 0.000 1.095 178 L CA 0.589 55.414 54.840 -0.025 0.000 0.770 178 L CB -0.175 41.868 42.059 -0.026 0.000 0.914 178 L HN 0.059 nan 8.230 nan 0.000 0.439 179 S N 0.156 115.851 115.700 -0.008 0.000 2.382 179 S HA -0.111 4.360 4.470 0.001 0.000 0.228 179 S C 1.939 176.562 174.600 0.039 0.000 1.027 179 S CA 1.195 59.399 58.200 0.007 0.000 0.991 179 S CB -0.181 63.017 63.200 -0.004 0.000 0.823 179 S HN 0.290 nan 8.310 nan 0.000 0.469 180 I N 1.479 122.066 120.570 0.028 0.000 2.286 180 I HA -0.145 4.026 4.170 0.001 0.000 0.245 180 I C 2.636 178.810 176.117 0.096 0.000 1.104 180 I CA 0.928 62.267 61.300 0.066 0.000 1.397 180 I CB -0.449 37.570 38.000 0.032 0.000 1.072 180 I HN 0.241 nan 8.210 nan 0.000 0.417 181 A N 0.726 123.553 122.820 0.012 0.000 1.883 181 A HA -0.261 4.060 4.320 0.001 0.000 0.217 181 A C 2.432 179.970 177.584 -0.076 0.000 1.186 181 A CA 1.806 53.792 52.037 -0.085 0.000 0.624 181 A CB -0.661 18.234 19.000 -0.175 0.000 0.822 181 A HN 0.295 nan 8.150 nan 0.000 0.444 182 R N -2.153 118.328 120.500 -0.032 0.000 2.073 182 R HA -0.189 4.151 4.340 0.001 0.000 0.234 182 R C 2.122 178.431 176.300 0.015 0.000 1.134 182 R CA 1.889 57.975 56.100 -0.023 0.000 0.952 182 R CB -0.518 29.779 30.300 -0.005 0.000 0.850 182 R HN 0.686 nan 8.270 nan 0.000 0.433 183 Y N 1.332 121.623 120.300 -0.016 0.000 2.081 183 Y HA -0.362 4.191 4.550 0.006 0.000 0.280 183 Y C 2.463 178.406 175.900 0.071 0.000 1.163 183 Y CA 2.336 60.446 58.100 0.017 0.000 1.135 183 Y CB -0.470 37.989 38.460 -0.000 0.000 0.970 183 Y HN 0.165 nan 8.280 nan 0.000 0.498 184 Q N -0.279 119.555 119.800 0.056 0.000 2.061 184 Q HA -0.170 4.171 4.340 0.001 0.000 0.204 184 Q C 2.455 178.422 176.000 -0.056 0.000 0.984 184 Q CA 2.013 57.846 55.803 0.051 0.000 0.846 184 Q CB -0.751 28.068 28.738 0.135 0.000 0.902 184 Q HN 0.650 nan 8.270 nan 0.000 0.421 185 G N 0.433 109.179 108.800 -0.091 0.000 2.446 185 G HA2 -0.336 3.625 3.960 0.001 0.000 0.217 185 G HA3 -0.336 3.625 3.960 0.001 0.000 0.217 185 G C 1.205 176.041 174.900 -0.106 0.000 1.168 185 G CA 0.939 45.980 45.100 -0.098 0.000 0.771 185 G HN 0.535 nan 8.290 nan 0.000 0.551 186 E N -0.837 119.284 120.200 -0.132 0.000 2.051 186 E HA -0.208 4.143 4.350 0.001 0.000 0.192 186 E C 2.123 178.647 176.600 -0.127 0.000 0.991 186 E CA 1.000 57.325 56.400 -0.124 0.000 0.799 186 E CB -0.306 29.319 29.700 -0.125 0.000 0.748 186 E HN 0.455 nan 8.360 nan 0.000 0.449 187 Y N 1.011 121.055 120.300 -0.426 0.000 2.097 187 Y HA -0.231 4.319 4.550 -0.000 0.000 0.282 187 Y C 2.090 177.892 175.900 -0.162 0.000 1.152 187 Y CA 1.472 59.353 58.100 -0.365 0.000 1.136 187 Y CB -0.716 37.383 38.460 -0.603 0.000 0.975 187 Y HN -0.095 nan 8.280 nan 0.000 0.498 188 V N 0.694 120.429 119.914 -0.299 0.000 2.295 188 V HA -0.325 3.796 4.120 0.001 0.000 0.246 188 V C 2.758 178.736 176.094 -0.192 0.000 1.049 188 V CA 1.941 64.059 62.300 -0.304 0.000 1.024 188 V CB -1.704 30.036 31.823 -0.138 0.000 0.648 188 V HN 0.562 nan 8.190 nan 0.000 0.447 189 A N 0.467 123.214 122.820 -0.123 0.000 1.940 189 A HA -0.118 4.203 4.320 0.001 0.000 0.219 189 A C 2.412 179.953 177.584 -0.071 0.000 1.176 189 A CA 2.006 53.997 52.037 -0.075 0.000 0.631 189 A CB -1.195 17.774 19.000 -0.052 0.000 0.814 189 A HN 0.543 nan 8.150 nan 0.000 0.446 190 G N -0.573 108.180 108.800 -0.078 0.000 2.408 190 G HA2 -0.087 3.874 3.960 0.001 0.000 0.217 190 G HA3 -0.087 3.874 3.960 0.001 0.000 0.217 190 G C 1.390 176.253 174.900 -0.062 0.000 1.150 190 G CA 1.082 46.155 45.100 -0.044 0.000 0.776 190 G HN 0.348 nan 8.290 nan 0.000 0.542 191 L N 1.350 122.491 121.223 -0.136 0.000 2.046 191 L HA 0.125 4.466 4.340 0.001 0.000 0.208 191 L C 3.227 180.044 176.870 -0.088 0.000 1.077 191 L CA 1.628 56.383 54.840 -0.141 0.000 0.747 191 L CB -1.019 40.871 42.059 -0.282 0.000 0.896 191 L HN 0.283 nan 8.230 nan 0.000 0.432 192 A N -1.244 121.526 122.820 -0.084 0.000 1.883 192 A HA -0.184 4.137 4.320 0.001 0.000 0.217 192 A C 2.353 179.922 177.584 -0.026 0.000 1.186 192 A CA 2.132 54.143 52.037 -0.044 0.000 0.624 192 A CB -0.970 18.012 19.000 -0.029 0.000 0.822 192 A HN 0.242 nan 8.150 nan 0.000 0.444 193 V N -0.133 119.766 119.914 -0.025 0.000 2.358 193 V HA -0.236 3.885 4.120 0.001 0.000 0.246 193 V C 2.488 178.575 176.094 -0.011 0.000 1.047 193 V CA 2.283 64.575 62.300 -0.013 0.000 1.035 193 V CB -0.623 31.194 31.823 -0.011 0.000 0.658 193 V HN 0.593 nan 8.190 nan 0.000 0.452 194 K N -0.694 119.697 120.400 -0.014 0.000 2.103 194 K HA -0.182 4.139 4.320 0.001 0.000 0.207 194 K C 2.022 178.618 176.600 -0.007 0.000 1.048 194 K CA 1.331 57.614 56.287 -0.007 0.000 0.930 194 K CB -0.112 32.384 32.500 -0.006 0.000 0.716 194 K HN 0.224 nan 8.250 nan 0.000 0.444 195 L N 0.639 121.854 121.223 -0.013 0.000 2.209 195 L HA 0.065 4.406 4.340 0.001 0.000 0.207 195 L C 0.546 177.413 176.870 -0.004 0.000 1.094 195 L CA 1.174 56.009 54.840 -0.009 0.000 0.790 195 L CB -0.283 41.766 42.059 -0.016 0.000 0.932 195 L HN 0.139 nan 8.230 nan 0.000 0.447 196 N N 0.000 118.697 118.700 -0.005 0.000 1.763 196 N HA 0.000 4.741 4.740 0.001 0.000 0.220 196 N CA 0.000 53.049 53.050 -0.002 0.000 0.885 196 N CB 0.000 38.486 38.487 -0.001 0.000 1.341 196 N HN 0.000 nan 8.380 nan 0.000 0.667