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 1ui5_1_A DATA FIRST_RESID 5 DATA SEQUENCE LRAEQTRATI IGAAADLFDR RGYESTTLSE IVAHAGVTKG ALYFHFAAKE DATA SEQUENCE DLAHAILEIQ SRTSRRLAKD LDGRGYSSLE ALXRLTFGXA RLCVQGPVLR DATA SEQUENCE AGLRLATAGV PVRPXLPHPF TEWREIATSR LLDAVRQSDV HQDIDVDSVA DATA SEQUENCE HTLVCSVVGT RVVXXXXXXX XREPRRLAEX WYILIRGXVP VTRRARYVTL DATA SEQUENCE AARLEQET 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 5 L HA 0.000 nan 4.340 nan 0.000 0.249 5 L C 0.000 176.831 176.870 -0.066 0.000 1.165 5 L CA 0.000 54.800 54.840 -0.067 0.000 0.813 5 L CB 0.000 42.053 42.059 -0.010 0.000 0.961 6 R N 0.716 121.157 120.500 -0.098 0.000 2.335 6 R HA 0.514 4.854 4.340 -0.001 0.000 0.210 6 R C 1.547 177.779 176.300 -0.113 0.000 0.892 6 R CA 0.688 56.741 56.100 -0.078 0.000 1.048 6 R CB -0.058 30.206 30.300 -0.059 0.000 1.067 6 R HN 0.351 nan 8.270 nan 0.000 0.524 7 A N 1.846 124.521 122.820 -0.242 0.000 2.067 7 A HA -0.084 4.236 4.320 -0.001 0.000 0.219 7 A C 1.787 179.259 177.584 -0.187 0.000 1.158 7 A CA 0.926 52.730 52.037 -0.388 0.000 0.661 7 A CB -0.117 18.320 19.000 -0.937 0.000 0.801 7 A HN 0.120 nan 8.150 nan 0.000 0.452 8 E N 0.132 120.288 120.200 -0.074 0.000 2.107 8 E HA -0.149 4.201 4.350 -0.001 0.000 0.191 8 E C 1.957 178.616 176.600 0.099 0.000 0.982 8 E CA 0.984 57.485 56.400 0.169 0.000 0.809 8 E CB -0.287 29.495 29.700 0.136 0.000 0.756 8 E HN 0.780 nan 8.360 nan 0.000 0.459 9 Q N 0.150 119.972 119.800 0.037 0.000 2.369 9 Q HA -0.056 4.284 4.340 -0.001 0.000 0.206 9 Q C 2.024 178.033 176.000 0.015 0.000 0.963 9 Q CA 1.462 57.274 55.803 0.015 0.000 0.894 9 Q CB -0.257 28.485 28.738 0.007 0.000 0.965 9 Q HN 0.295 nan 8.270 nan 0.000 0.475 10 T N -1.571 113.014 114.554 0.052 0.000 3.072 10 T HA -0.064 4.286 4.350 -0.001 0.000 0.266 10 T C 1.725 176.449 174.700 0.041 0.000 1.127 10 T CA 0.391 62.530 62.100 0.066 0.000 1.107 10 T CB 0.006 68.935 68.868 0.102 0.000 0.910 10 T HN 0.196 nan 8.240 nan 0.000 0.513 11 R N 1.150 121.573 120.500 -0.129 0.000 2.091 11 R HA 0.015 4.354 4.340 -0.001 0.000 0.238 11 R C 2.619 178.899 176.300 -0.035 0.000 1.136 11 R CA 1.512 57.419 56.100 -0.322 0.000 0.959 11 R CB -0.774 29.084 30.300 -0.736 0.000 0.856 11 R HN 0.477 nan 8.270 nan 0.000 0.437 12 A N -0.324 122.477 122.820 -0.032 0.000 1.969 12 A HA -0.077 4.243 4.320 -0.001 0.000 0.218 12 A C 2.111 179.701 177.584 0.011 0.000 1.169 12 A CA 1.752 53.792 52.037 0.005 0.000 0.635 12 A CB -0.606 18.395 19.000 0.001 0.000 0.810 12 A HN 0.450 nan 8.150 nan 0.000 0.445 13 T N 0.316 114.880 114.554 0.016 0.000 2.737 13 T HA -0.076 4.274 4.350 -0.001 0.000 0.265 13 T C 1.796 176.501 174.700 0.008 0.000 1.038 13 T CA 1.507 63.618 62.100 0.019 0.000 1.144 13 T CB -0.364 68.523 68.868 0.031 0.000 0.866 13 T HN 0.417 nan 8.240 nan 0.000 0.434 14 I N 0.494 121.090 120.570 0.043 0.000 2.179 14 I HA -0.136 4.034 4.170 -0.001 0.000 0.242 14 I C 2.273 178.356 176.117 -0.057 0.000 1.088 14 I CA 1.279 62.602 61.300 0.037 0.000 1.357 14 I CB -0.334 37.788 38.000 0.203 0.000 1.051 14 I HN 0.202 nan 8.210 nan 0.000 0.409 15 I N 0.579 121.143 120.570 -0.010 0.000 2.163 15 I HA -0.275 3.895 4.170 -0.001 0.000 0.243 15 I C 2.640 178.682 176.117 -0.124 0.000 1.085 15 I CA 1.792 63.045 61.300 -0.079 0.000 1.347 15 I CB -0.850 37.161 38.000 0.018 0.000 1.044 15 I HN 0.303 nan 8.210 nan 0.000 0.408 16 G N 0.230 108.980 108.800 -0.083 0.000 2.440 16 G HA2 -0.273 3.686 3.960 -0.001 0.000 0.218 16 G HA3 -0.273 3.686 3.960 -0.001 0.000 0.218 16 G C 1.817 176.599 174.900 -0.197 0.000 1.154 16 G CA 0.879 45.923 45.100 -0.092 0.000 0.767 16 G HN 0.517 nan 8.290 nan 0.000 0.552 17 A N 0.996 123.654 122.820 -0.271 0.000 1.898 17 A HA 0.341 4.661 4.320 -0.001 0.000 0.216 17 A C 2.802 180.020 177.584 -0.611 0.000 1.181 17 A CA 2.165 53.856 52.037 -0.576 0.000 0.620 17 A CB -0.709 18.029 19.000 -0.435 0.000 0.819 17 A HN 0.750 nan 8.150 nan 0.000 0.442 18 A N -0.110 122.398 122.820 -0.520 0.000 1.898 18 A HA 0.222 4.542 4.320 -0.001 0.000 0.216 18 A C 2.513 179.592 177.584 -0.841 0.000 1.181 18 A CA 1.922 53.463 52.037 -0.826 0.000 0.620 18 A CB -1.053 17.475 19.000 -0.787 0.000 0.819 18 A HN 1.020 nan 8.150 nan 0.000 0.442 19 A N 0.125 122.698 122.820 -0.412 0.000 1.883 19 A HA -0.251 4.068 4.320 -0.001 0.000 0.217 19 A C 1.853 179.364 177.584 -0.122 0.000 1.186 19 A CA 2.336 54.278 52.037 -0.159 0.000 0.624 19 A CB -0.807 18.154 19.000 -0.065 0.000 0.822 19 A HN 0.548 nan 8.150 nan 0.000 0.444 20 D N -0.537 119.755 120.400 -0.180 0.000 2.144 20 D HA -0.105 4.535 4.640 -0.001 0.000 0.199 20 D C 1.808 178.065 176.300 -0.071 0.000 0.984 20 D CA 1.277 55.218 54.000 -0.099 0.000 0.834 20 D CB -0.152 40.593 40.800 -0.091 0.000 0.955 20 D HN 0.436 nan 8.370 nan 0.000 0.465 21 L N -0.754 120.361 121.223 -0.181 0.000 2.044 21 L HA -0.066 4.274 4.340 -0.001 0.000 0.205 21 L C 2.212 179.129 176.870 0.080 0.000 1.075 21 L CA 0.456 55.247 54.840 -0.080 0.000 0.747 21 L CB -0.422 41.536 42.059 -0.169 0.000 0.903 21 L HN 0.051 nan 8.230 nan 0.000 0.435 22 F N 0.533 120.482 119.950 -0.002 0.000 2.161 22 F HA -0.263 4.263 4.527 -0.001 0.000 0.300 22 F C 2.402 178.227 175.800 0.042 0.000 1.089 22 F CA 1.403 59.429 58.000 0.044 0.000 1.282 22 F CB -1.023 38.021 39.000 0.074 0.000 1.010 22 F HN 0.240 nan 8.300 nan 0.000 0.485 23 D N -0.053 120.468 120.400 0.200 0.000 2.084 23 D HA -0.137 4.503 4.640 -0.001 0.000 0.196 23 D C 2.282 178.643 176.300 0.101 0.000 0.985 23 D CA 1.501 55.578 54.000 0.128 0.000 0.826 23 D CB -0.002 40.848 40.800 0.084 0.000 0.978 23 D HN 0.149 nan 8.370 nan 0.000 0.456 24 R N -1.014 119.537 120.500 0.086 0.000 2.080 24 R HA 0.229 4.569 4.340 -0.001 0.000 0.222 24 R C 2.077 178.420 176.300 0.072 0.000 1.107 24 R CA 0.723 56.864 56.100 0.069 0.000 0.980 24 R CB 0.189 30.524 30.300 0.059 0.000 0.879 24 R HN 0.044 nan 8.270 nan 0.000 0.439 25 R N -0.063 120.490 120.500 0.088 0.000 2.404 25 R HA 0.240 4.580 4.340 -0.001 0.000 0.237 25 R C 0.280 176.638 176.300 0.097 0.000 0.907 25 R CA 0.634 56.782 56.100 0.080 0.000 1.063 25 R CB 1.385 31.727 30.300 0.070 0.000 1.134 25 R HN 0.338 nan 8.270 nan 0.000 0.529 26 G N 0.809 109.691 108.800 0.137 0.000 2.730 26 G HA2 -0.348 3.611 3.960 -0.001 0.000 0.686 26 G HA3 -0.348 3.611 3.960 -0.001 0.000 0.686 26 G C -0.068 174.933 174.900 0.168 0.000 1.343 26 G CA -0.115 45.066 45.100 0.136 0.000 0.826 26 G HN 0.202 nan 8.290 nan 0.000 0.582 27 Y N 0.199 120.450 120.300 -0.081 0.000 2.153 27 Y HA 0.037 4.587 4.550 -0.000 0.000 0.289 27 Y C 2.783 178.611 175.900 -0.120 0.000 1.127 27 Y CA 2.557 60.484 58.100 -0.289 0.000 1.131 27 Y CB -0.181 38.008 38.460 -0.452 0.000 0.995 27 Y HN 0.819 nan 8.280 nan 0.000 0.505 28 E N -0.365 119.800 120.200 -0.058 0.000 2.085 28 E HA -0.207 4.142 4.350 -0.001 0.000 0.194 28 E C 1.933 178.460 176.600 -0.122 0.000 0.994 28 E CA 1.944 58.278 56.400 -0.110 0.000 0.801 28 E CB -0.128 29.575 29.700 0.005 0.000 0.743 28 E HN 0.591 nan 8.360 nan 0.000 0.453 29 S N -0.579 115.091 115.700 -0.049 0.000 2.528 29 S HA 0.033 4.503 4.470 -0.001 0.000 0.219 29 S C 0.808 175.401 174.600 -0.013 0.000 0.985 29 S CA 0.054 58.241 58.200 -0.022 0.000 0.914 29 S CB 0.372 63.576 63.200 0.008 0.000 0.776 29 S HN 0.012 nan 8.310 nan 0.000 0.526 30 T N 4.163 118.718 114.554 0.002 0.000 2.814 30 T HA 0.406 4.755 4.350 -0.001 0.000 0.297 30 T C 0.481 175.178 174.700 -0.006 0.000 0.956 30 T CA -0.131 61.994 62.100 0.041 0.000 1.123 30 T CB 0.922 69.900 68.868 0.184 0.000 0.902 30 T HN 0.544 nan 8.240 nan 0.000 0.528 31 T N 1.082 115.631 114.554 -0.008 0.000 2.944 31 T HA 0.493 4.843 4.350 -0.001 0.000 0.284 31 T C 1.577 176.269 174.700 -0.015 0.000 1.010 31 T CA -1.095 60.996 62.100 -0.015 0.000 1.025 31 T CB 0.787 69.651 68.868 -0.008 0.000 1.079 31 T HN 0.370 nan 8.240 nan 0.000 0.516 32 L N 0.600 121.819 121.223 -0.007 0.000 2.131 32 L HA -0.090 4.250 4.340 -0.001 0.000 0.210 32 L C 2.950 179.799 176.870 -0.036 0.000 1.092 32 L CA 1.112 55.940 54.840 -0.020 0.000 0.759 32 L CB -0.670 41.392 42.059 0.004 0.000 0.903 32 L HN 0.748 nan 8.230 nan 0.000 0.435 33 S N -0.494 115.197 115.700 -0.015 0.000 2.387 33 S HA -0.149 4.321 4.470 -0.001 0.000 0.226 33 S C 1.789 176.384 174.600 -0.008 0.000 1.026 33 S CA 0.990 59.184 58.200 -0.011 0.000 0.972 33 S CB -0.043 63.159 63.200 0.004 0.000 0.814 33 S HN 0.438 nan 8.310 nan 0.000 0.477 34 E N 0.943 121.140 120.200 -0.006 0.000 2.031 34 E HA -0.124 4.226 4.350 -0.001 0.000 0.193 34 E C 1.971 178.571 176.600 -0.000 0.000 0.994 34 E CA 1.242 57.645 56.400 0.005 0.000 0.800 34 E CB -0.310 29.392 29.700 0.004 0.000 0.752 34 E HN 0.440 nan 8.360 nan 0.000 0.447 35 I N 0.586 121.124 120.570 -0.053 0.000 2.208 35 I HA -0.278 3.892 4.170 -0.001 0.000 0.245 35 I C 2.367 178.456 176.117 -0.047 0.000 1.097 35 I CA 0.853 62.088 61.300 -0.108 0.000 1.363 35 I CB -0.217 37.680 38.000 -0.170 0.000 1.051 35 I HN 0.003 nan 8.210 nan 0.000 0.413 36 V N 0.751 120.644 119.914 -0.035 0.000 2.427 36 V HA -0.265 3.854 4.120 -0.001 0.000 0.248 36 V C 2.603 178.705 176.094 0.013 0.000 1.051 36 V CA 1.961 64.249 62.300 -0.019 0.000 1.048 36 V CB -0.753 31.042 31.823 -0.046 0.000 0.666 36 V HN 0.502 nan 8.190 nan 0.000 0.456 37 A N -0.996 121.837 122.820 0.022 0.000 1.929 37 A HA -0.244 4.076 4.320 -0.001 0.000 0.216 37 A C 2.074 179.695 177.584 0.062 0.000 1.176 37 A CA 1.888 53.943 52.037 0.029 0.000 0.628 37 A CB -0.807 18.204 19.000 0.019 0.000 0.816 37 A HN 0.761 nan 8.150 nan 0.000 0.444 38 H N -0.454 118.595 119.070 -0.035 0.000 2.321 38 H HA 0.029 4.585 4.556 -0.001 0.000 0.300 38 H C 2.070 177.379 175.328 -0.032 0.000 1.087 38 H CA 1.396 57.422 56.048 -0.036 0.000 1.319 38 H CB -0.043 29.688 29.762 -0.052 0.000 1.379 38 H HN 0.420 nan 8.280 nan 0.000 0.501 39 A N -0.024 122.918 122.820 0.203 0.000 2.168 39 A HA 0.136 4.455 4.320 -0.001 0.000 0.215 39 A C 1.921 179.547 177.584 0.069 0.000 1.152 39 A CA 0.990 53.101 52.037 0.123 0.000 0.716 39 A CB -0.832 18.196 19.000 0.047 0.000 0.794 39 A HN 0.807 nan 8.150 nan 0.000 0.465 40 G N -1.035 107.795 108.800 0.049 0.000 2.176 40 G HA2 -0.114 3.846 3.960 -0.001 0.000 0.252 40 G HA3 -0.114 3.846 3.960 -0.001 0.000 0.252 40 G C 0.343 175.254 174.900 0.017 0.000 1.024 40 G CA 0.884 45.997 45.100 0.023 0.000 0.755 40 G HN 1.737 nan 8.290 nan 0.000 0.507 41 V N -3.324 116.600 119.914 0.017 0.000 3.229 41 V HA 0.985 5.105 4.120 -0.001 0.000 0.310 41 V C 0.816 176.910 176.094 -0.000 0.000 1.206 41 V CA -0.008 62.298 62.300 0.010 0.000 1.051 41 V CB 1.285 33.122 31.823 0.022 0.000 1.183 41 V HN 1.010 nan 8.190 nan 0.000 0.466 42 T N -1.486 113.065 114.554 -0.005 0.000 2.847 42 T HA 0.409 4.759 4.350 -0.001 0.000 0.279 42 T C 0.757 175.434 174.700 -0.038 0.000 0.984 42 T CA -0.613 61.480 62.100 -0.011 0.000 0.988 42 T CB 1.001 69.869 68.868 -0.001 0.000 1.040 42 T HN 0.670 nan 8.240 nan 0.000 0.528 43 K N 0.883 121.251 120.400 -0.053 0.000 2.147 43 K HA -0.030 4.290 4.320 -0.001 0.000 0.205 43 K C 2.405 178.915 176.600 -0.150 0.000 1.049 43 K CA 1.407 57.593 56.287 -0.168 0.000 0.936 43 K CB -1.007 31.448 32.500 -0.076 0.000 0.722 43 K HN 0.861 nan 8.250 nan 0.000 0.446 44 G N 1.069 109.888 108.800 0.031 0.000 2.408 44 G HA2 -0.212 3.748 3.960 -0.001 0.000 0.217 44 G HA3 -0.212 3.748 3.960 -0.001 0.000 0.217 44 G C 1.676 176.628 174.900 0.086 0.000 1.150 44 G CA 0.970 46.141 45.100 0.118 0.000 0.776 44 G HN 0.357 nan 8.290 nan 0.000 0.542 45 A N 0.436 123.269 122.820 0.022 0.000 1.933 45 A HA 0.098 4.418 4.320 -0.001 0.000 0.218 45 A C 2.349 179.986 177.584 0.088 0.000 1.175 45 A CA 1.510 53.558 52.037 0.018 0.000 0.628 45 A CB -0.331 18.675 19.000 0.009 0.000 0.814 45 A HN 0.479 nan 8.150 nan 0.000 0.444 46 L N -2.137 119.107 121.223 0.035 0.000 2.044 46 L HA -0.086 4.254 4.340 -0.001 0.000 0.205 46 L C 2.311 179.262 176.870 0.136 0.000 1.075 46 L CA 1.531 56.427 54.840 0.094 0.000 0.747 46 L CB -0.375 41.644 42.059 -0.066 0.000 0.903 46 L HN 0.384 nan 8.230 nan 0.000 0.435 47 Y N -0.787 119.597 120.300 0.140 0.000 2.333 47 Y HA -0.231 4.318 4.550 -0.001 0.000 0.290 47 Y C 2.253 178.162 175.900 0.016 0.000 1.144 47 Y CA 1.111 59.265 58.100 0.090 0.000 1.228 47 Y CB -1.041 37.458 38.460 0.065 0.000 0.985 47 Y HN 0.296 nan 8.280 nan 0.000 0.542 48 F N 0.175 120.104 119.950 -0.035 0.000 2.161 48 F HA -0.292 4.235 4.527 -0.001 0.000 0.300 48 F C 2.241 177.804 175.800 -0.394 0.000 1.089 48 F CA 2.015 59.866 58.000 -0.249 0.000 1.282 48 F CB -0.130 38.620 39.000 -0.416 0.000 1.010 48 F HN 0.136 nan 8.300 nan 0.000 0.485 49 H N -2.233 116.792 119.070 -0.076 0.000 2.516 49 H HA 0.231 4.787 4.556 -0.000 0.000 0.284 49 H C -0.444 174.399 175.328 -0.807 0.000 0.999 49 H CA 0.451 56.159 56.048 -0.565 0.000 1.303 49 H CB 0.038 29.294 29.762 -0.844 0.000 1.452 49 H HN 0.137 nan 8.280 nan 0.000 0.530 50 F N -0.597 119.474 119.950 0.200 0.000 2.562 50 F HA 0.476 5.003 4.527 -0.001 0.000 0.319 50 F C 0.844 176.773 175.800 0.216 0.000 1.154 50 F CA -0.766 57.337 58.000 0.172 0.000 0.931 50 F CB 1.718 40.822 39.000 0.172 0.000 1.198 50 F HN -0.098 nan 8.300 nan 0.000 0.444 51 A N 2.407 125.404 122.820 0.293 0.000 2.015 51 A HA 0.526 4.846 4.320 -0.001 0.000 0.219 51 A C 0.973 178.720 177.584 0.272 0.000 1.163 51 A CA 1.440 53.611 52.037 0.224 0.000 0.646 51 A CB -0.128 18.926 19.000 0.089 0.000 0.806 51 A HN 0.896 nan 8.150 nan 0.000 0.448 52 A N -2.439 120.544 122.820 0.271 0.000 2.581 52 A HA 0.602 4.922 4.320 -0.001 0.000 0.290 52 A C 0.535 178.241 177.584 0.203 0.000 1.119 52 A CA 0.102 52.271 52.037 0.220 0.000 0.670 52 A CB 0.267 19.354 19.000 0.144 0.000 1.280 52 A HN 0.014 nan 8.150 nan 0.000 0.425 53 K N 0.107 120.609 120.400 0.169 0.000 2.063 53 K HA -0.207 4.113 4.320 -0.001 0.000 0.208 53 K C 1.742 178.500 176.600 0.264 0.000 1.048 53 K CA 2.337 58.733 56.287 0.181 0.000 0.928 53 K CB -0.144 32.401 32.500 0.075 0.000 0.713 53 K HN 0.806 nan 8.250 nan 0.000 0.442 54 E N 0.331 120.674 120.200 0.238 0.000 2.160 54 E HA -0.233 4.116 4.350 -0.001 0.000 0.195 54 E C 1.161 177.853 176.600 0.153 0.000 0.991 54 E CA 1.532 58.043 56.400 0.185 0.000 0.810 54 E CB -0.188 29.584 29.700 0.119 0.000 0.742 54 E HN 0.339 nan 8.360 nan 0.000 0.466 55 D N 1.020 121.523 120.400 0.172 0.000 2.178 55 D HA -0.078 4.562 4.640 -0.001 0.000 0.202 55 D C 2.145 178.551 176.300 0.177 0.000 0.974 55 D CA 0.825 54.957 54.000 0.220 0.000 0.841 55 D CB -0.005 40.985 40.800 0.317 0.000 0.953 55 D HN 0.274 nan 8.370 nan 0.000 0.478 56 L N 0.973 122.171 121.223 -0.040 0.000 2.093 56 L HA -0.106 4.234 4.340 -0.001 0.000 0.208 56 L C 2.637 179.540 176.870 0.054 0.000 1.085 56 L CA 0.921 55.586 54.840 -0.292 0.000 0.755 56 L CB -0.307 41.607 42.059 -0.241 0.000 0.904 56 L HN -0.045 nan 8.230 nan 0.000 0.435 57 A N -0.621 122.288 122.820 0.147 0.000 1.898 57 A HA -0.283 4.037 4.320 -0.001 0.000 0.216 57 A C 2.129 179.722 177.584 0.014 0.000 1.181 57 A CA 1.841 53.897 52.037 0.031 0.000 0.620 57 A CB -0.824 18.035 19.000 -0.235 0.000 0.819 57 A HN 0.539 nan 8.150 nan 0.000 0.442 58 H N -0.362 118.698 119.070 -0.017 0.000 2.389 58 H HA 0.116 4.672 4.556 -0.000 0.000 0.299 58 H C 2.086 177.432 175.328 0.030 0.000 1.081 58 H CA 1.589 57.633 56.048 -0.007 0.000 1.345 58 H CB -0.102 29.673 29.762 0.022 0.000 1.393 58 H HN 0.395 nan 8.280 nan 0.000 0.520 59 A N 0.501 123.437 122.820 0.194 0.000 1.930 59 A HA -0.083 4.237 4.320 -0.001 0.000 0.217 59 A C 2.420 180.035 177.584 0.051 0.000 1.175 59 A CA 1.505 53.651 52.037 0.181 0.000 0.627 59 A CB -0.667 18.512 19.000 0.298 0.000 0.815 59 A HN 0.519 nan 8.150 nan 0.000 0.443 60 I N -0.527 120.060 120.570 0.028 0.000 2.315 60 I HA -0.205 3.965 4.170 -0.001 0.000 0.248 60 I C 2.233 178.335 176.117 -0.024 0.000 1.117 60 I CA 0.879 62.193 61.300 0.023 0.000 1.404 60 I CB -0.151 37.891 38.000 0.070 0.000 1.071 60 I HN 0.273 nan 8.210 nan 0.000 0.419 61 L N -0.002 121.163 121.223 -0.096 0.000 2.156 61 L HA -0.161 4.179 4.340 -0.001 0.000 0.208 61 L C 2.419 179.182 176.870 -0.179 0.000 1.095 61 L CA 1.146 55.891 54.840 -0.158 0.000 0.770 61 L CB -0.482 41.434 42.059 -0.238 0.000 0.914 61 L HN 0.225 nan 8.230 nan 0.000 0.439 62 E N 0.415 120.482 120.200 -0.222 0.000 2.058 62 E HA -0.243 4.107 4.350 -0.001 0.000 0.194 62 E C 2.282 178.850 176.600 -0.053 0.000 0.997 62 E CA 1.408 57.714 56.400 -0.157 0.000 0.801 62 E CB -0.093 29.543 29.700 -0.106 0.000 0.746 62 E HN 0.465 nan 8.360 nan 0.000 0.450 63 I N 0.920 121.479 120.570 -0.018 0.000 2.252 63 I HA -0.298 3.872 4.170 -0.001 0.000 0.245 63 I C 2.811 178.946 176.117 0.030 0.000 1.102 63 I CA 1.100 62.410 61.300 0.017 0.000 1.385 63 I CB -0.229 37.790 38.000 0.031 0.000 1.064 63 I HN 0.161 nan 8.210 nan 0.000 0.414 64 Q N 0.241 120.060 119.800 0.031 0.000 2.135 64 Q HA -0.256 4.084 4.340 -0.001 0.000 0.204 64 Q C 2.258 178.316 176.000 0.097 0.000 0.981 64 Q CA 2.209 58.062 55.803 0.083 0.000 0.856 64 Q CB -0.052 28.739 28.738 0.089 0.000 0.902 64 Q HN 0.412 nan 8.270 nan 0.000 0.425 65 S N -0.362 115.349 115.700 0.018 0.000 2.362 65 S HA -0.055 4.415 4.470 -0.001 0.000 0.221 65 S C 1.918 176.541 174.600 0.037 0.000 1.032 65 S CA 0.605 58.807 58.200 0.003 0.000 0.973 65 S CB -0.102 63.054 63.200 -0.073 0.000 0.849 65 S HN 0.400 nan 8.310 nan 0.000 0.465 66 R N 0.135 120.650 120.500 0.025 0.000 2.096 66 R HA -0.086 4.253 4.340 -0.001 0.000 0.240 66 R C 2.429 178.762 176.300 0.054 0.000 1.139 66 R CA 2.018 58.139 56.100 0.035 0.000 0.952 66 R CB -1.070 29.247 30.300 0.028 0.000 0.854 66 R HN 0.444 nan 8.270 nan 0.000 0.436 67 T N 0.465 115.057 114.554 0.064 0.000 2.684 67 T HA -0.140 4.210 4.350 -0.001 0.000 0.267 67 T C 2.023 176.776 174.700 0.088 0.000 1.036 67 T CA 1.730 63.871 62.100 0.069 0.000 1.148 67 T CB -0.227 68.683 68.868 0.070 0.000 0.863 67 T HN 0.231 nan 8.240 nan 0.000 0.436 68 S N 0.978 116.763 115.700 0.141 0.000 2.359 68 S HA -0.138 4.332 4.470 -0.001 0.000 0.223 68 S C 2.204 176.885 174.600 0.135 0.000 1.039 68 S CA 1.286 59.603 58.200 0.195 0.000 1.042 68 S CB -0.259 63.184 63.200 0.404 0.000 0.915 68 S HN 0.436 nan 8.310 nan 0.000 0.439 69 R N 0.514 121.078 120.500 0.108 0.000 2.096 69 R HA 0.050 4.390 4.340 -0.001 0.000 0.235 69 R C 2.646 178.983 176.300 0.061 0.000 1.127 69 R CA 0.908 57.055 56.100 0.078 0.000 0.968 69 R CB -0.174 30.159 30.300 0.055 0.000 0.861 69 R HN 0.191 nan 8.270 nan 0.000 0.440 70 R N 0.776 121.310 120.500 0.056 0.000 2.062 70 R HA -0.093 4.246 4.340 -0.001 0.000 0.229 70 R C 2.123 178.450 176.300 0.046 0.000 1.128 70 R CA 1.159 57.286 56.100 0.044 0.000 0.960 70 R CB -0.382 29.942 30.300 0.040 0.000 0.855 70 R HN 0.148 nan 8.270 nan 0.000 0.432 71 L N 1.091 122.344 121.223 0.051 0.000 2.046 71 L HA -0.079 4.260 4.340 -0.001 0.000 0.208 71 L C 2.386 179.290 176.870 0.056 0.000 1.077 71 L CA 2.144 57.014 54.840 0.049 0.000 0.747 71 L CB -0.773 41.312 42.059 0.042 0.000 0.896 71 L HN 0.228 nan 8.230 nan 0.000 0.432 72 A N -1.053 121.804 122.820 0.061 0.000 1.902 72 A HA -0.266 4.054 4.320 -0.001 0.000 0.217 72 A C 2.445 180.064 177.584 0.058 0.000 1.181 72 A CA 2.035 54.111 52.037 0.064 0.000 0.623 72 A CB -0.507 18.537 19.000 0.074 0.000 0.818 72 A HN 0.446 nan 8.150 nan 0.000 0.443 73 K N -0.707 119.722 120.400 0.049 0.000 2.062 73 K HA -0.147 4.173 4.320 -0.001 0.000 0.205 73 K C 1.805 178.423 176.600 0.029 0.000 1.051 73 K CA 1.428 57.737 56.287 0.037 0.000 0.941 73 K CB -0.174 32.345 32.500 0.031 0.000 0.719 73 K HN 0.474 nan 8.250 nan 0.000 0.440 74 D N 0.401 120.820 120.400 0.031 0.000 2.097 74 D HA -0.150 4.490 4.640 -0.001 0.000 0.195 74 D C 1.621 177.937 176.300 0.028 0.000 0.989 74 D CA 1.155 55.168 54.000 0.022 0.000 0.827 74 D CB 0.045 40.862 40.800 0.029 0.000 0.966 74 D HN 0.136 nan 8.370 nan 0.000 0.456 75 L N -0.227 121.040 121.223 0.073 0.000 2.456 75 L HA -0.039 4.301 4.340 -0.001 0.000 0.224 75 L C 1.212 178.159 176.870 0.128 0.000 1.148 75 L CA 0.664 55.592 54.840 0.148 0.000 0.825 75 L CB -0.139 42.027 42.059 0.178 0.000 0.937 75 L HN 0.019 nan 8.230 nan 0.000 0.450 76 D N -0.527 119.909 120.400 0.060 0.000 2.349 76 D HA 0.030 4.669 4.640 -0.001 0.000 0.214 76 D C 1.728 178.021 176.300 -0.012 0.000 1.063 76 D CA 0.405 54.429 54.000 0.041 0.000 0.847 76 D CB 0.438 41.262 40.800 0.041 0.000 0.933 76 D HN 0.168 nan 8.370 nan 0.000 0.513 77 G N -0.520 108.251 108.800 -0.048 0.000 3.393 77 G HA2 0.016 3.976 3.960 -0.001 0.000 0.255 77 G HA3 0.016 3.976 3.960 -0.001 0.000 0.255 77 G C 1.013 175.819 174.900 -0.155 0.000 1.097 77 G CA -0.320 44.734 45.100 -0.076 0.000 0.780 77 G HN 0.067 nan 8.290 nan 0.000 0.540 78 R N 0.162 120.484 120.500 -0.296 0.000 2.507 78 R HA 0.242 4.582 4.340 -0.001 0.000 0.298 78 R C 1.448 177.412 176.300 -0.561 0.000 0.999 78 R CA 0.296 56.086 56.100 -0.515 0.000 1.082 78 R CB 0.680 30.450 30.300 -0.884 0.000 1.246 78 R HN 0.289 nan 8.270 nan 0.000 0.553 79 G N 1.045 109.666 108.800 -0.299 0.000 2.148 79 G HA2 -0.310 3.649 3.960 -0.001 0.000 0.254 79 G HA3 -0.310 3.649 3.960 -0.001 0.000 0.254 79 G C -0.106 174.763 174.900 -0.051 0.000 0.981 79 G CA 0.152 45.162 45.100 -0.150 0.000 0.670 79 G HN 0.237 nan 8.290 nan 0.000 0.528 80 Y N 1.643 121.942 120.300 -0.001 0.000 2.314 80 Y HA 0.501 5.050 4.550 -0.000 0.000 0.334 80 Y C 1.490 177.400 175.900 0.017 0.000 1.266 80 Y CA -0.997 57.105 58.100 0.002 0.000 1.391 80 Y CB 0.499 38.959 38.460 0.000 0.000 1.306 80 Y HN 0.442 nan 8.280 nan 0.000 0.558 81 S N -0.359 115.469 115.700 0.213 0.000 2.573 81 S HA -0.029 4.441 4.470 -0.001 0.000 0.277 81 S C 1.494 176.170 174.600 0.127 0.000 1.346 81 S CA -0.057 58.234 58.200 0.150 0.000 1.034 81 S CB 0.944 64.256 63.200 0.187 0.000 0.879 81 S HN 0.775 nan 8.310 nan 0.000 0.528 82 S N 1.633 117.380 115.700 0.080 0.000 2.383 82 S HA -0.139 4.331 4.470 -0.001 0.000 0.229 82 S C 1.623 176.226 174.600 0.005 0.000 1.030 82 S CA 1.320 59.551 58.200 0.051 0.000 1.002 82 S CB -0.796 62.425 63.200 0.035 0.000 0.829 82 S HN 0.758 nan 8.310 nan 0.000 0.467 83 L N 1.859 123.052 121.223 -0.050 0.000 2.156 83 L HA 0.138 4.478 4.340 -0.001 0.000 0.208 83 L C 2.245 178.996 176.870 -0.198 0.000 1.095 83 L CA 2.317 57.042 54.840 -0.192 0.000 0.770 83 L CB -0.807 40.975 42.059 -0.461 0.000 0.914 83 L HN 0.496 nan 8.230 nan 0.000 0.439 84 E N -0.567 119.615 120.200 -0.030 0.000 2.152 84 E HA -0.164 4.186 4.350 -0.001 0.000 0.192 84 E C 2.059 178.532 176.600 -0.212 0.000 0.983 84 E CA 0.960 57.301 56.400 -0.100 0.000 0.818 84 E CB -0.097 29.554 29.700 -0.082 0.000 0.758 84 E HN 0.570 nan 8.360 nan 0.000 0.467 85 A N 1.197 123.984 122.820 -0.056 0.000 1.873 85 A HA -0.038 4.282 4.320 -0.001 0.000 0.215 85 A C 1.351 178.928 177.584 -0.011 0.000 1.186 85 A CA 0.703 52.760 52.037 0.035 0.000 0.616 85 A CB -0.631 18.452 19.000 0.138 0.000 0.823 85 A HN 0.381 nan 8.150 nan 0.000 0.442 89 L N 2.099 123.345 121.223 0.039 0.000 2.046 89 L HA -0.083 4.257 4.340 -0.001 0.000 0.208 89 L C 2.176 179.053 176.870 0.011 0.000 1.077 89 L CA 2.711 57.571 54.840 0.032 0.000 0.747 89 L CB -0.457 41.617 42.059 0.026 0.000 0.896 89 L HN 0.361 nan 8.230 nan 0.000 0.432 90 T N -3.222 111.363 114.554 0.051 0.000 2.746 90 T HA -0.197 4.152 4.350 -0.001 0.000 0.267 90 T C 1.774 176.425 174.700 -0.082 0.000 1.039 90 T CA 1.667 63.748 62.100 -0.033 0.000 1.142 90 T CB -1.059 67.863 68.868 0.091 0.000 0.866 90 T HN 0.284 nan 8.240 nan 0.000 0.444 91 F N 2.387 122.329 119.950 -0.013 0.000 2.325 91 F HA 0.322 4.849 4.527 -0.000 0.000 0.299 91 F C 2.146 177.919 175.800 -0.045 0.000 1.090 91 F CA 0.172 58.154 58.000 -0.031 0.000 1.392 91 F CB -0.739 38.230 39.000 -0.052 0.000 1.053 91 F HN 0.338 nan 8.300 nan 0.000 0.521 95 R N 0.743 121.249 120.500 0.011 0.000 2.081 95 R HA 0.013 4.353 4.340 -0.001 0.000 0.235 95 R C 1.564 177.872 176.300 0.013 0.000 1.131 95 R CA 2.037 58.153 56.100 0.026 0.000 0.960 95 R CB -0.420 29.907 30.300 0.045 0.000 0.856 95 R HN 0.505 nan 8.270 nan 0.000 0.436 96 L N -0.006 121.220 121.223 0.006 0.000 2.156 96 L HA -0.154 4.186 4.340 -0.001 0.000 0.208 96 L C 2.587 179.460 176.870 0.006 0.000 1.095 96 L CA 0.713 55.558 54.840 0.008 0.000 0.770 96 L CB -0.224 41.841 42.059 0.010 0.000 0.914 96 L HN 0.379 nan 8.230 nan 0.000 0.439 97 C N -0.878 118.418 119.300 -0.007 0.000 2.457 97 C HA -0.080 4.379 4.460 -0.001 0.000 0.278 97 C C 2.720 177.712 174.990 0.003 0.000 1.309 97 C CA 0.749 59.764 59.018 -0.005 0.000 1.735 97 C CB -0.496 27.227 27.740 -0.029 0.000 1.992 97 C HN 0.542 nan 8.230 nan 0.000 0.493 98 V N -1.218 118.697 119.914 0.002 0.000 3.041 98 V HA -0.102 4.018 4.120 -0.001 0.000 0.260 98 V C 1.792 177.894 176.094 0.013 0.000 1.105 98 V CA 1.573 63.877 62.300 0.008 0.000 1.125 98 V CB -0.954 30.874 31.823 0.008 0.000 0.730 98 V HN 0.578 nan 8.190 nan 0.000 0.479 99 Q N 1.012 120.820 119.800 0.013 0.000 2.424 99 Q HA 0.385 4.724 4.340 -0.001 0.000 0.204 99 Q C 0.976 176.986 176.000 0.017 0.000 0.933 99 Q CA 0.682 56.495 55.803 0.015 0.000 0.929 99 Q CB 0.616 29.363 28.738 0.016 0.000 1.037 99 Q HN 0.808 nan 8.270 nan 0.000 0.511 100 G N 0.226 109.037 108.800 0.018 0.000 2.766 100 G HA2 0.244 4.204 3.960 -0.001 0.000 0.297 100 G HA3 0.244 4.204 3.960 -0.001 0.000 0.297 100 G C -2.662 172.252 174.900 0.023 0.000 1.431 100 G CA -0.921 44.191 45.100 0.020 0.000 1.042 100 G HN -0.255 nan 8.290 nan 0.000 0.542 101 P HA -0.062 nan 4.420 nan 0.000 0.225 101 P C 1.841 179.161 177.300 0.033 0.000 1.148 101 P CA 0.395 63.510 63.100 0.025 0.000 0.779 101 P CB 0.447 32.154 31.700 0.011 0.000 0.780 102 V N -0.201 119.730 119.914 0.029 0.000 2.407 102 V HA -0.208 3.912 4.120 -0.001 0.000 0.248 102 V C 2.512 178.641 176.094 0.059 0.000 1.055 102 V CA 1.558 63.881 62.300 0.038 0.000 1.049 102 V CB -1.058 30.784 31.823 0.031 0.000 0.662 102 V HN 0.017 nan 8.190 nan 0.000 0.455 103 L N -0.700 120.559 121.223 0.060 0.000 2.179 103 L HA 0.016 4.356 4.340 -0.001 0.000 0.208 103 L C 2.472 179.397 176.870 0.091 0.000 1.096 103 L CA 1.540 56.429 54.840 0.082 0.000 0.779 103 L CB -0.802 41.297 42.059 0.066 0.000 0.922 103 L HN 0.187 nan 8.230 nan 0.000 0.443 104 R N -0.410 120.132 120.500 0.071 0.000 2.066 104 R HA -0.078 4.261 4.340 -0.001 0.000 0.232 104 R C 2.345 178.703 176.300 0.097 0.000 1.131 104 R CA 1.295 57.440 56.100 0.076 0.000 0.955 104 R CB -0.701 29.633 30.300 0.057 0.000 0.851 104 R HN 0.345 nan 8.270 nan 0.000 0.432 105 A N 1.036 123.917 122.820 0.103 0.000 1.917 105 A HA -0.143 4.177 4.320 -0.001 0.000 0.219 105 A C 2.421 180.074 177.584 0.115 0.000 1.182 105 A CA 1.967 54.090 52.037 0.143 0.000 0.633 105 A CB -1.321 17.785 19.000 0.176 0.000 0.819 105 A HN 0.494 nan 8.150 nan 0.000 0.448 106 G N -0.409 108.450 108.800 0.098 0.000 2.440 106 G HA2 -0.173 3.786 3.960 -0.001 0.000 0.218 106 G HA3 -0.173 3.786 3.960 -0.001 0.000 0.218 106 G C 1.483 176.441 174.900 0.096 0.000 1.154 106 G CA 1.249 46.392 45.100 0.071 0.000 0.767 106 G HN 0.494 nan 8.290 nan 0.000 0.552 107 L N 0.174 121.495 121.223 0.163 0.000 2.093 107 L HA 0.131 4.470 4.340 -0.001 0.000 0.208 107 L C 2.774 179.735 176.870 0.151 0.000 1.085 107 L CA 1.553 56.531 54.840 0.229 0.000 0.755 107 L CB -0.352 41.842 42.059 0.226 0.000 0.904 107 L HN 0.004 nan 8.230 nan 0.000 0.435 108 R N -0.739 119.821 120.500 0.101 0.000 2.115 108 R HA 0.002 4.342 4.340 -0.001 0.000 0.230 108 R C 2.159 178.461 176.300 0.004 0.000 1.111 108 R CA 1.191 57.331 56.100 0.067 0.000 0.976 108 R CB -0.772 29.578 30.300 0.085 0.000 0.870 108 R HN 0.367 nan 8.270 nan 0.000 0.445 109 L N -0.620 120.579 121.223 -0.040 0.000 2.093 109 L HA -0.074 4.266 4.340 -0.001 0.000 0.208 109 L C 2.325 179.101 176.870 -0.158 0.000 1.085 109 L CA 1.332 56.072 54.840 -0.167 0.000 0.755 109 L CB -0.555 41.363 42.059 -0.236 0.000 0.904 109 L HN 0.187 nan 8.230 nan 0.000 0.435 110 A N 0.306 123.067 122.820 -0.098 0.000 1.898 110 A HA -0.215 4.105 4.320 -0.001 0.000 0.216 110 A C 2.473 179.996 177.584 -0.101 0.000 1.181 110 A CA 2.211 54.178 52.037 -0.116 0.000 0.620 110 A CB -1.021 17.966 19.000 -0.021 0.000 0.819 110 A HN 0.510 nan 8.150 nan 0.000 0.442 111 T N -2.307 112.219 114.554 -0.047 0.000 2.833 111 T HA 0.084 4.433 4.350 -0.001 0.000 0.269 111 T C 1.698 176.364 174.700 -0.057 0.000 1.054 111 T CA 1.571 63.639 62.100 -0.053 0.000 1.135 111 T CB -0.419 68.457 68.868 0.014 0.000 0.869 111 T HN 0.577 nan 8.240 nan 0.000 0.466 112 A N 0.651 123.437 122.820 -0.057 0.000 2.251 112 A HA 0.589 4.909 4.320 -0.001 0.000 0.209 112 A C 1.997 179.535 177.584 -0.076 0.000 1.187 112 A CA 0.604 52.609 52.037 -0.053 0.000 0.823 112 A CB -0.998 17.978 19.000 -0.039 0.000 0.846 112 A HN 1.465 nan 8.150 nan 0.000 0.486 113 G N -1.023 107.719 108.800 -0.097 0.000 2.147 113 G HA2 -0.193 3.767 3.960 -0.001 0.000 0.244 113 G HA3 -0.193 3.767 3.960 -0.001 0.000 0.244 113 G C 0.159 174.985 174.900 -0.122 0.000 1.005 113 G CA 0.095 45.142 45.100 -0.088 0.000 0.713 113 G HN 0.753 nan 8.290 nan 0.000 0.515 114 V N 1.931 121.721 119.914 -0.207 0.000 2.493 114 V HA 0.243 4.363 4.120 -0.001 0.000 0.292 114 V C -0.837 175.125 176.094 -0.220 0.000 1.016 114 V CA -0.604 61.520 62.300 -0.292 0.000 1.097 114 V CB 0.644 32.124 31.823 -0.571 0.000 0.947 114 V HN 0.276 nan 8.190 nan 0.000 0.479 115 P HA 0.126 nan 4.420 nan 0.000 0.266 115 P C -0.551 176.680 177.300 -0.115 0.000 1.195 115 P CA -0.044 62.995 63.100 -0.101 0.000 0.768 115 P CB 0.363 32.028 31.700 -0.060 0.000 0.838 116 V N 3.641 123.490 119.914 -0.109 0.000 2.567 116 V HA 0.290 4.410 4.120 -0.001 0.000 0.289 116 V C 0.909 176.989 176.094 -0.024 0.000 1.049 116 V CA -0.608 61.626 62.300 -0.110 0.000 0.969 116 V CB 0.922 32.637 31.823 -0.179 0.000 0.995 116 V HN 0.466 nan 8.190 nan 0.000 0.471 117 R N 4.677 125.209 120.500 0.053 0.000 2.389 117 R HA 0.357 4.697 4.340 -0.001 0.000 0.295 117 R C -2.380 173.960 176.300 0.067 0.000 1.075 117 R CA -1.197 54.964 56.100 0.101 0.000 1.005 117 R CB 1.022 31.476 30.300 0.257 0.000 0.987 117 R HN 0.525 nan 8.270 nan 0.000 0.452 121 P HA 0.204 nan 4.420 nan 0.000 0.276 121 P C -0.753 176.498 177.300 -0.080 0.000 1.252 121 P CA -0.313 62.760 63.100 -0.045 0.000 0.802 121 P CB 0.600 32.276 31.700 -0.040 0.000 1.035 122 H N 2.943 121.942 119.070 -0.118 0.000 3.034 122 H HA 0.001 4.557 4.556 -0.001 0.000 0.324 122 H C -1.204 173.985 175.328 -0.233 0.000 1.015 122 H CA -0.813 55.147 56.048 -0.147 0.000 1.429 122 H CB 0.648 30.344 29.762 -0.111 0.000 1.429 122 H HN 0.238 nan 8.280 nan 0.000 0.585 123 P HA -0.185 nan 4.420 nan 0.000 0.216 123 P C 1.464 178.276 177.300 -0.815 0.000 1.150 123 P CA 1.318 63.976 63.100 -0.736 0.000 0.837 123 P CB -0.084 31.087 31.700 -0.881 0.000 0.786 124 F N 0.102 119.883 119.950 -0.281 0.000 2.259 124 F HA -0.103 4.424 4.527 -0.000 0.000 0.298 124 F C 2.466 178.216 175.800 -0.085 0.000 1.088 124 F CA 1.217 59.166 58.000 -0.085 0.000 1.358 124 F CB -0.880 38.133 39.000 0.022 0.000 1.040 124 F HN -0.081 nan 8.300 nan 0.000 0.505 125 T N -0.826 113.779 114.554 0.086 0.000 2.812 125 T HA -0.202 4.147 4.350 -0.001 0.000 0.264 125 T C 1.764 176.447 174.700 -0.029 0.000 1.042 125 T CA 1.341 63.444 62.100 0.005 0.000 1.140 125 T CB -0.250 68.623 68.868 0.008 0.000 0.870 125 T HN 0.306 nan 8.240 nan 0.000 0.445 126 E N -0.301 119.842 120.200 -0.094 0.000 2.058 126 E HA -0.167 4.183 4.350 -0.001 0.000 0.194 126 E C 1.888 178.497 176.600 0.015 0.000 0.997 126 E CA 1.240 57.584 56.400 -0.093 0.000 0.801 126 E CB -0.033 29.541 29.700 -0.210 0.000 0.746 126 E HN 0.527 nan 8.360 nan 0.000 0.450 127 W N 0.844 122.124 121.300 -0.034 0.000 2.388 127 W HA -0.035 4.625 4.660 -0.001 0.000 0.294 127 W C 2.382 178.844 176.519 -0.095 0.000 1.212 127 W CA 0.329 57.625 57.345 -0.082 0.000 1.271 127 W CB -0.861 28.502 29.460 -0.161 0.000 1.126 127 W HN 0.164 nan 8.180 nan 0.000 0.535 128 R N 1.363 121.917 120.500 0.090 0.000 2.096 128 R HA -0.152 4.187 4.340 -0.001 0.000 0.235 128 R C 1.739 178.028 176.300 -0.019 0.000 1.127 128 R CA 1.548 57.620 56.100 -0.045 0.000 0.968 128 R CB -0.413 29.762 30.300 -0.209 0.000 0.861 128 R HN 0.258 nan 8.270 nan 0.000 0.440 129 E N -0.034 120.172 120.200 0.010 0.000 2.051 129 E HA -0.150 4.200 4.350 -0.001 0.000 0.192 129 E C 2.135 178.759 176.600 0.040 0.000 0.991 129 E CA 1.385 57.797 56.400 0.021 0.000 0.799 129 E CB -0.104 29.609 29.700 0.021 0.000 0.748 129 E HN 0.296 nan 8.360 nan 0.000 0.449 130 I N 0.893 121.503 120.570 0.067 0.000 2.127 130 I HA -0.309 3.861 4.170 -0.001 0.000 0.241 130 I C 2.473 178.627 176.117 0.061 0.000 1.075 130 I CA 1.203 62.549 61.300 0.076 0.000 1.334 130 I CB -0.247 37.825 38.000 0.120 0.000 1.040 130 I HN 0.107 nan 8.210 nan 0.000 0.405 131 A N -0.238 122.616 122.820 0.055 0.000 1.902 131 A HA -0.214 4.106 4.320 -0.001 0.000 0.217 131 A C 2.374 179.980 177.584 0.037 0.000 1.181 131 A CA 2.447 54.510 52.037 0.044 0.000 0.623 131 A CB -1.107 17.903 19.000 0.017 0.000 0.818 131 A HN 0.393 nan 8.150 nan 0.000 0.443 132 T N -0.664 113.906 114.554 0.027 0.000 2.746 132 T HA -0.134 4.215 4.350 -0.001 0.000 0.267 132 T C 2.297 177.017 174.700 0.033 0.000 1.039 132 T CA 1.808 63.925 62.100 0.028 0.000 1.142 132 T CB -0.292 68.590 68.868 0.024 0.000 0.866 132 T HN 0.561 nan 8.240 nan 0.000 0.444 133 S N 0.569 116.289 115.700 0.034 0.000 2.383 133 S HA -0.084 4.385 4.470 -0.001 0.000 0.227 133 S C 2.161 176.782 174.600 0.035 0.000 1.026 133 S CA 0.741 58.962 58.200 0.034 0.000 0.981 133 S CB -0.140 63.081 63.200 0.035 0.000 0.818 133 S HN 0.291 nan 8.310 nan 0.000 0.472 134 R N 0.644 121.168 120.500 0.040 0.000 2.115 134 R HA 0.148 4.488 4.340 -0.001 0.000 0.226 134 R C 2.273 178.592 176.300 0.031 0.000 1.100 134 R CA 0.699 56.823 56.100 0.039 0.000 0.980 134 R CB -0.920 29.409 30.300 0.049 0.000 0.875 134 R HN 0.450 nan 8.270 nan 0.000 0.445 135 L N 0.549 121.793 121.223 0.035 0.000 2.093 135 L HA -0.117 4.223 4.340 -0.001 0.000 0.208 135 L C 2.413 179.295 176.870 0.021 0.000 1.085 135 L CA 0.966 55.823 54.840 0.028 0.000 0.755 135 L CB -0.413 41.667 42.059 0.034 0.000 0.904 135 L HN 0.097 nan 8.230 nan 0.000 0.435 136 L N -0.634 120.605 121.223 0.025 0.000 2.056 136 L HA -0.210 4.129 4.340 -0.001 0.000 0.207 136 L C 2.238 179.121 176.870 0.022 0.000 1.078 136 L CA 1.020 55.874 54.840 0.024 0.000 0.749 136 L CB -0.597 41.478 42.059 0.026 0.000 0.901 136 L HN 0.248 nan 8.230 nan 0.000 0.433 137 D N 0.294 120.708 120.400 0.023 0.000 2.123 137 D HA -0.182 4.458 4.640 -0.001 0.000 0.196 137 D C 2.215 178.525 176.300 0.018 0.000 0.992 137 D CA 1.569 55.582 54.000 0.023 0.000 0.833 137 D CB -0.028 40.788 40.800 0.027 0.000 0.954 137 D HN 0.326 nan 8.370 nan 0.000 0.455 138 A N 0.507 123.332 122.820 0.007 0.000 1.933 138 A HA -0.124 4.196 4.320 -0.001 0.000 0.218 138 A C 2.549 180.128 177.584 -0.008 0.000 1.175 138 A CA 1.116 53.146 52.037 -0.012 0.000 0.628 138 A CB -0.681 18.290 19.000 -0.047 0.000 0.814 138 A HN 0.145 nan 8.150 nan 0.000 0.444 139 V N -0.009 119.906 119.914 0.002 0.000 2.295 139 V HA -0.262 3.858 4.120 -0.001 0.000 0.246 139 V C 2.635 178.742 176.094 0.022 0.000 1.049 139 V CA 2.312 64.619 62.300 0.013 0.000 1.024 139 V CB -0.776 31.060 31.823 0.023 0.000 0.648 139 V HN 0.669 nan 8.190 nan 0.000 0.447 140 R N -0.204 120.310 120.500 0.023 0.000 2.127 140 R HA -0.184 4.156 4.340 -0.001 0.000 0.238 140 R C 2.087 178.404 176.300 0.028 0.000 1.134 140 R CA 1.522 57.637 56.100 0.025 0.000 0.975 140 R CB -0.100 30.214 30.300 0.024 0.000 0.865 140 R HN 0.592 nan 8.270 nan 0.000 0.447 141 Q N -0.575 119.241 119.800 0.028 0.000 2.403 141 Q HA 0.118 4.457 4.340 -0.001 0.000 0.203 141 Q C -0.080 175.944 176.000 0.040 0.000 0.932 141 Q CA 0.377 56.201 55.803 0.035 0.000 0.945 141 Q CB 0.807 29.570 28.738 0.041 0.000 1.045 141 Q HN 0.227 nan 8.270 nan 0.000 0.511 142 S N 0.541 116.262 115.700 0.034 0.000 3.382 142 S HA -0.151 4.318 4.470 -0.001 0.000 0.293 142 S C 0.271 174.891 174.600 0.034 0.000 1.262 142 S CA 0.869 59.093 58.200 0.040 0.000 0.969 142 S CB -0.918 62.311 63.200 0.048 0.000 1.136 142 S HN 0.524 nan 8.310 nan 0.000 0.635 143 D N 0.146 120.554 120.400 0.014 0.000 2.333 143 D HA 0.211 4.851 4.640 -0.001 0.000 0.208 143 D C 0.487 176.719 176.300 -0.113 0.000 0.984 143 D CA 0.664 54.654 54.000 -0.017 0.000 0.873 143 D CB 0.450 41.222 40.800 -0.047 0.000 0.935 143 D HN 0.378 nan 8.370 nan 0.000 0.521 144 V N 1.678 121.529 119.914 -0.104 0.000 2.709 144 V HA 0.122 4.242 4.120 -0.001 0.000 0.308 144 V C -0.229 175.813 176.094 -0.087 0.000 1.062 144 V CA -0.967 61.237 62.300 -0.159 0.000 0.901 144 V CB 2.315 34.082 31.823 -0.093 0.000 1.003 144 V HN 0.131 nan 8.190 nan 0.000 0.425 145 H N 3.594 122.676 119.070 0.020 0.000 2.972 145 H HA 0.061 4.617 4.556 -0.001 0.000 0.343 145 H C 1.099 176.438 175.328 0.018 0.000 1.054 145 H CA 0.402 56.462 56.048 0.020 0.000 1.412 145 H CB 0.873 30.647 29.762 0.020 0.000 1.385 145 H HN 0.647 nan 8.280 nan 0.000 0.600 146 Q N 1.200 121.091 119.800 0.152 0.000 2.181 146 Q HA -0.147 4.192 4.340 -0.001 0.000 0.205 146 Q C 0.963 177.007 176.000 0.074 0.000 0.980 146 Q CA 1.691 57.546 55.803 0.086 0.000 0.862 146 Q CB 0.121 28.897 28.738 0.063 0.000 0.905 146 Q HN 0.702 nan 8.270 nan 0.000 0.429 147 D N -0.534 119.916 120.400 0.083 0.000 2.339 147 D HA -0.027 4.612 4.640 -0.001 0.000 0.217 147 D C 0.476 176.813 176.300 0.062 0.000 1.050 147 D CA -0.053 53.980 54.000 0.054 0.000 0.856 147 D CB 0.082 40.899 40.800 0.028 0.000 0.922 147 D HN 0.025 nan 8.370 nan 0.000 0.518 148 I N 2.105 122.727 120.570 0.086 0.000 2.533 148 I HA 0.003 4.173 4.170 -0.001 0.000 0.284 148 I C 0.500 176.647 176.117 0.049 0.000 1.109 148 I CA -0.266 61.078 61.300 0.074 0.000 1.412 148 I CB 0.471 38.518 38.000 0.078 0.000 1.396 148 I HN -0.074 nan 8.210 nan 0.000 0.543 149 D N 6.649 127.074 120.400 0.040 0.000 2.398 149 D HA 0.040 4.680 4.640 -0.001 0.000 0.250 149 D C 1.326 177.649 176.300 0.038 0.000 1.287 149 D CA -0.156 53.864 54.000 0.034 0.000 0.992 149 D CB 0.745 41.561 40.800 0.026 0.000 1.071 149 D HN 0.408 nan 8.370 nan 0.000 0.514 150 V N 1.855 121.793 119.914 0.039 0.000 2.343 150 V HA -0.207 3.912 4.120 -0.001 0.000 0.247 150 V C 1.845 177.971 176.094 0.054 0.000 1.051 150 V CA 2.021 64.345 62.300 0.040 0.000 1.036 150 V CB -0.764 31.080 31.823 0.036 0.000 0.654 150 V HN 0.459 nan 8.190 nan 0.000 0.451 151 D N 0.961 121.401 120.400 0.068 0.000 2.133 151 D HA -0.206 4.434 4.640 -0.001 0.000 0.192 151 D C 2.140 178.544 176.300 0.174 0.000 1.001 151 D CA 2.119 56.188 54.000 0.115 0.000 0.844 151 D CB -0.217 40.646 40.800 0.105 0.000 0.944 151 D HN 0.536 nan 8.370 nan 0.000 0.447 152 S N -1.069 114.689 115.700 0.097 0.000 2.383 152 S HA -0.104 4.365 4.470 -0.001 0.000 0.227 152 S C 2.122 176.769 174.600 0.078 0.000 1.026 152 S CA 0.782 59.027 58.200 0.074 0.000 0.981 152 S CB -0.139 63.074 63.200 0.021 0.000 0.818 152 S HN 0.186 nan 8.310 nan 0.000 0.472 153 V N 2.064 122.007 119.914 0.048 0.000 2.343 153 V HA -0.185 3.934 4.120 -0.001 0.000 0.247 153 V C 2.655 178.750 176.094 0.001 0.000 1.051 153 V CA 1.649 63.955 62.300 0.009 0.000 1.036 153 V CB -1.231 30.590 31.823 -0.003 0.000 0.654 153 V HN 0.529 nan 8.190 nan 0.000 0.451 154 A N -0.645 122.190 122.820 0.025 0.000 1.908 154 A HA -0.298 4.022 4.320 -0.001 0.000 0.218 154 A C 2.005 179.566 177.584 -0.039 0.000 1.181 154 A CA 2.353 54.381 52.037 -0.015 0.000 0.627 154 A CB -0.877 18.114 19.000 -0.015 0.000 0.818 154 A HN 0.679 nan 8.150 nan 0.000 0.445 155 H N -0.776 118.293 119.070 -0.002 0.000 2.352 155 H HA -0.078 4.478 4.556 -0.000 0.000 0.299 155 H C 2.344 177.665 175.328 -0.012 0.000 1.097 155 H CA 2.195 58.249 56.048 0.010 0.000 1.311 155 H CB -0.217 29.553 29.762 0.013 0.000 1.377 155 H HN 0.467 nan 8.280 nan 0.000 0.504 156 T N 0.516 115.116 114.554 0.077 0.000 2.812 156 T HA -0.071 4.278 4.350 -0.001 0.000 0.264 156 T C 2.194 176.844 174.700 -0.082 0.000 1.042 156 T CA 0.675 62.773 62.100 -0.002 0.000 1.140 156 T CB -0.238 68.613 68.868 -0.028 0.000 0.870 156 T HN 0.210 nan 8.240 nan 0.000 0.445 157 L N 0.946 122.090 121.223 -0.131 0.000 2.046 157 L HA -0.105 4.235 4.340 -0.001 0.000 0.208 157 L C 2.509 179.257 176.870 -0.204 0.000 1.077 157 L CA 1.356 56.056 54.840 -0.233 0.000 0.747 157 L CB -0.367 41.548 42.059 -0.240 0.000 0.896 157 L HN 0.167 nan 8.230 nan 0.000 0.432 158 V N -0.954 118.878 119.914 -0.136 0.000 2.307 158 V HA -0.339 3.781 4.120 -0.001 0.000 0.245 158 V C 2.653 178.663 176.094 -0.139 0.000 1.045 158 V CA 1.796 64.008 62.300 -0.147 0.000 1.024 158 V CB -0.264 31.513 31.823 -0.077 0.000 0.651 158 V HN 0.684 nan 8.190 nan 0.000 0.449 159 C N -0.488 118.795 119.300 -0.029 0.000 2.425 159 C HA -0.117 4.343 4.460 -0.001 0.000 0.277 159 C C 3.102 178.070 174.990 -0.037 0.000 1.280 159 C CA 1.503 60.545 59.018 0.040 0.000 1.744 159 C CB -0.964 26.830 27.740 0.091 0.000 1.989 159 C HN 0.600 nan 8.230 nan 0.000 0.491 160 S N 0.499 116.137 115.700 -0.103 0.000 2.335 160 S HA -0.127 4.343 4.470 -0.001 0.000 0.216 160 S C 1.851 176.338 174.600 -0.188 0.000 1.032 160 S CA 1.722 59.834 58.200 -0.147 0.000 1.000 160 S CB -0.545 62.531 63.200 -0.206 0.000 0.928 160 S HN 0.557 nan 8.310 nan 0.000 0.434 161 V N 1.593 121.353 119.914 -0.257 0.000 2.317 161 V HA -0.169 3.951 4.120 -0.001 0.000 0.251 161 V C 2.262 178.201 176.094 -0.259 0.000 1.065 161 V CA 1.510 63.633 62.300 -0.295 0.000 1.049 161 V CB -0.713 30.900 31.823 -0.349 0.000 0.651 161 V HN 0.324 nan 8.190 nan 0.000 0.450 162 V N -0.702 119.071 119.914 -0.235 0.000 2.720 162 V HA 0.152 4.272 4.120 -0.001 0.000 0.256 162 V C 1.092 177.142 176.094 -0.072 0.000 1.082 162 V CA 1.410 63.604 62.300 -0.178 0.000 1.101 162 V CB -0.707 31.028 31.823 -0.147 0.000 0.693 162 V HN 0.884 nan 8.190 nan 0.000 0.479 163 G N -0.926 107.834 108.800 -0.066 0.000 2.570 163 G HA2 -0.154 3.806 3.960 -0.001 0.000 0.686 163 G HA3 -0.154 3.806 3.960 -0.001 0.000 0.686 163 G C 0.359 175.255 174.900 -0.006 0.000 1.257 163 G CA 0.105 45.178 45.100 -0.044 0.000 0.846 163 G HN 0.487 nan 8.290 nan 0.000 0.627 164 T N -1.481 113.067 114.554 -0.009 0.000 3.085 164 T HA -0.004 4.346 4.350 -0.001 0.000 0.263 164 T C 2.083 176.795 174.700 0.019 0.000 1.127 164 T CA 1.534 63.636 62.100 0.004 0.000 1.103 164 T CB 0.034 68.900 68.868 -0.003 0.000 0.921 164 T HN 0.783 nan 8.240 nan 0.000 0.510 165 R N 0.878 121.392 120.500 0.024 0.000 2.096 165 R HA -0.010 4.330 4.340 -0.001 0.000 0.235 165 R C 1.994 178.324 176.300 0.050 0.000 1.127 165 R CA 1.199 57.321 56.100 0.035 0.000 0.968 165 R CB -0.594 29.730 30.300 0.039 0.000 0.861 165 R HN 0.353 nan 8.270 nan 0.000 0.440 166 V N 0.140 120.096 119.914 0.071 0.000 2.667 166 V HA -0.055 4.065 4.120 -0.001 0.000 0.252 166 V C 1.079 177.214 176.094 0.068 0.000 1.065 166 V CA 0.886 63.245 62.300 0.098 0.000 1.083 166 V CB 0.140 32.074 31.823 0.185 0.000 0.692 166 V HN 0.067 nan 8.190 nan 0.000 0.468 177 E N 1.219 121.416 120.200 -0.005 0.000 2.065 177 E HA -0.162 4.188 4.350 -0.001 0.000 0.201 177 E C -1.112 175.471 176.600 -0.029 0.000 1.016 177 E CA 2.232 58.612 56.400 -0.033 0.000 0.818 177 E CB -0.915 28.758 29.700 -0.046 0.000 0.749 177 E HN 0.310 nan 8.360 nan 0.000 0.453 178 P HA -0.164 nan 4.420 nan 0.000 0.216 178 P C 1.467 178.864 177.300 0.162 0.000 1.153 178 P CA 1.616 64.821 63.100 0.176 0.000 0.858 178 P CB -0.113 31.705 31.700 0.196 0.000 0.789 179 R N -0.347 120.205 120.500 0.087 0.000 2.070 179 R HA -0.067 4.273 4.340 -0.001 0.000 0.233 179 R C 2.501 178.816 176.300 0.026 0.000 1.137 179 R CA 1.418 57.560 56.100 0.070 0.000 0.945 179 R CB -0.659 29.676 30.300 0.058 0.000 0.845 179 R HN -0.078 nan 8.270 nan 0.000 0.430 180 R N -0.198 120.297 120.500 -0.009 0.000 2.083 180 R HA -0.163 4.177 4.340 -0.001 0.000 0.237 180 R C 2.031 178.267 176.300 -0.107 0.000 1.137 180 R CA 1.739 57.809 56.100 -0.049 0.000 0.951 180 R CB -0.438 29.826 30.300 -0.062 0.000 0.851 180 R HN 0.220 nan 8.270 nan 0.000 0.434 181 L N 0.378 121.505 121.223 -0.160 0.000 2.141 181 L HA -0.034 4.305 4.340 -0.001 0.000 0.209 181 L C 2.205 179.001 176.870 -0.124 0.000 1.094 181 L CA 1.864 56.532 54.840 -0.286 0.000 0.763 181 L CB -0.569 41.126 42.059 -0.607 0.000 0.908 181 L HN 0.202 nan 8.230 nan 0.000 0.437 182 A N -1.476 121.340 122.820 -0.006 0.000 1.969 182 A HA -0.060 4.260 4.320 -0.001 0.000 0.218 182 A C 1.395 178.650 177.584 -0.548 0.000 1.169 182 A CA 0.625 52.594 52.037 -0.114 0.000 0.635 182 A CB -0.373 18.554 19.000 -0.121 0.000 0.810 182 A HN 0.378 nan 8.150 nan 0.000 0.445 186 Y N 1.574 122.033 120.300 0.265 0.000 2.139 186 Y HA -0.282 4.267 4.550 -0.001 0.000 0.282 186 Y C 2.083 178.050 175.900 0.111 0.000 1.179 186 Y CA 1.744 59.942 58.100 0.162 0.000 1.161 186 Y CB -1.426 37.103 38.460 0.116 0.000 0.970 186 Y HN -0.006 nan 8.280 nan 0.000 0.511 187 I N -0.823 119.882 120.570 0.225 0.000 2.163 187 I HA -0.311 3.859 4.170 -0.001 0.000 0.240 187 I C 2.318 178.491 176.117 0.094 0.000 1.081 187 I CA 1.163 62.535 61.300 0.119 0.000 1.353 187 I CB -0.533 37.497 38.000 0.052 0.000 1.054 187 I HN 0.140 nan 8.210 nan 0.000 0.407 188 L N 0.281 121.546 121.223 0.069 0.000 2.042 188 L HA -0.246 4.094 4.340 -0.001 0.000 0.210 188 L C 2.527 179.470 176.870 0.121 0.000 1.076 188 L CA 1.559 56.435 54.840 0.059 0.000 0.749 188 L CB -0.521 41.533 42.059 -0.008 0.000 0.893 188 L HN 0.240 nan 8.230 nan 0.000 0.432 189 I N -0.479 120.211 120.570 0.201 0.000 2.179 189 I HA -0.299 3.871 4.170 -0.001 0.000 0.242 189 I C 2.759 178.945 176.117 0.114 0.000 1.088 189 I CA 1.345 62.744 61.300 0.165 0.000 1.357 189 I CB -0.309 37.834 38.000 0.238 0.000 1.051 189 I HN 0.191 nan 8.210 nan 0.000 0.409 190 R N 0.683 121.261 120.500 0.129 0.000 2.120 190 R HA -0.039 4.301 4.340 -0.001 0.000 0.234 190 R C 1.250 177.610 176.300 0.100 0.000 1.123 190 R CA 0.967 57.129 56.100 0.103 0.000 0.975 190 R CB -0.484 29.871 30.300 0.092 0.000 0.866 190 R HN 0.402 nan 8.270 nan 0.000 0.446 194 P HA 0.076 nan 4.420 nan 0.000 0.265 194 P C 0.939 178.312 177.300 0.121 0.000 1.187 194 P CA 0.366 63.562 63.100 0.161 0.000 0.766 194 P CB 0.907 32.694 31.700 0.146 0.000 0.820 195 V N 3.037 123.033 119.914 0.137 0.000 2.453 195 V HA -0.257 3.862 4.120 -0.001 0.000 0.252 195 V C 1.932 178.069 176.094 0.071 0.000 1.068 195 V CA 3.051 65.408 62.300 0.094 0.000 1.070 195 V CB -1.317 30.553 31.823 0.078 0.000 0.664 195 V HN 0.803 nan 8.190 nan 0.000 0.461 196 T N -2.476 112.119 114.554 0.068 0.000 2.985 196 T HA -0.043 4.307 4.350 -0.001 0.000 0.266 196 T C 1.818 176.548 174.700 0.051 0.000 1.076 196 T CA 0.388 62.518 62.100 0.050 0.000 1.135 196 T CB -0.318 68.576 68.868 0.043 0.000 0.890 196 T HN 0.393 nan 8.240 nan 0.000 0.480 197 R N 0.788 121.335 120.500 0.078 0.000 2.299 197 R HA 0.307 4.647 4.340 -0.001 0.000 0.197 197 R C 2.330 178.717 176.300 0.144 0.000 0.971 197 R CA 0.142 56.308 56.100 0.109 0.000 1.030 197 R CB -0.575 29.825 30.300 0.167 0.000 0.932 197 R HN 0.473 nan 8.270 nan 0.000 0.477 198 R N 0.929 121.497 120.500 0.113 0.000 2.062 198 R HA -0.054 4.285 4.340 -0.001 0.000 0.231 198 R C 2.029 178.387 176.300 0.097 0.000 1.136 198 R CA 1.599 57.775 56.100 0.127 0.000 0.948 198 R CB -0.206 30.149 30.300 0.091 0.000 0.845 198 R HN 0.156 nan 8.270 nan 0.000 0.430 199 A N 1.202 124.044 122.820 0.037 0.000 1.908 199 A HA -0.253 4.067 4.320 -0.001 0.000 0.218 199 A C 2.159 179.721 177.584 -0.037 0.000 1.181 199 A CA 1.798 53.837 52.037 0.003 0.000 0.627 199 A CB -0.668 18.323 19.000 -0.014 0.000 0.818 199 A HN 0.464 nan 8.150 nan 0.000 0.445 200 R N -1.823 118.612 120.500 -0.108 0.000 2.091 200 R HA -0.206 4.134 4.340 -0.001 0.000 0.238 200 R C 1.804 177.915 176.300 -0.314 0.000 1.136 200 R CA 2.198 58.142 56.100 -0.261 0.000 0.959 200 R CB -0.489 29.561 30.300 -0.418 0.000 0.856 200 R HN 0.555 nan 8.270 nan 0.000 0.437 201 Y N -0.409 119.868 120.300 -0.038 0.000 2.395 201 Y HA -0.031 4.518 4.550 -0.000 0.000 0.293 201 Y C 2.229 178.130 175.900 0.002 0.000 1.123 201 Y CA 0.682 58.748 58.100 -0.057 0.000 1.227 201 Y CB -0.114 38.312 38.460 -0.058 0.000 1.012 201 Y HN -0.114 nan 8.280 nan 0.000 0.552 202 V N -0.720 119.301 119.914 0.178 0.000 2.295 202 V HA -0.299 3.820 4.120 -0.001 0.000 0.246 202 V C 2.222 178.410 176.094 0.158 0.000 1.049 202 V CA 2.452 64.884 62.300 0.219 0.000 1.024 202 V CB -1.032 30.859 31.823 0.113 0.000 0.648 202 V HN 0.389 nan 8.190 nan 0.000 0.447 203 T N 0.547 115.126 114.554 0.042 0.000 2.699 203 T HA -0.238 4.112 4.350 -0.001 0.000 0.268 203 T C 1.879 176.551 174.700 -0.046 0.000 1.036 203 T CA 2.085 64.179 62.100 -0.010 0.000 1.147 203 T CB -0.383 68.451 68.868 -0.058 0.000 0.862 203 T HN 0.315 nan 8.240 nan 0.000 0.446 204 L N 1.286 122.458 121.223 -0.084 0.000 2.046 204 L HA 0.072 4.411 4.340 -0.001 0.000 0.208 204 L C 2.591 179.341 176.870 -0.200 0.000 1.077 204 L CA 1.966 56.712 54.840 -0.156 0.000 0.747 204 L CB -1.038 40.917 42.059 -0.173 0.000 0.896 204 L HN 0.212 nan 8.230 nan 0.000 0.432 205 A N -0.317 122.437 122.820 -0.109 0.000 1.883 205 A HA -0.139 4.181 4.320 -0.001 0.000 0.217 205 A C 2.463 179.967 177.584 -0.133 0.000 1.186 205 A CA 2.005 53.960 52.037 -0.136 0.000 0.624 205 A CB -1.284 17.728 19.000 0.020 0.000 0.822 205 A HN 0.595 nan 8.150 nan 0.000 0.444 206 A N -0.616 122.238 122.820 0.057 0.000 1.933 206 A HA -0.158 4.162 4.320 -0.001 0.000 0.218 206 A C 2.251 179.802 177.584 -0.056 0.000 1.175 206 A CA 1.729 53.818 52.037 0.086 0.000 0.628 206 A CB -0.472 18.619 19.000 0.152 0.000 0.814 206 A HN 0.556 nan 8.150 nan 0.000 0.444 207 R N -0.404 120.025 120.500 -0.119 0.000 2.075 207 R HA -0.020 4.319 4.340 -0.001 0.000 0.232 207 R C 1.893 178.041 176.300 -0.253 0.000 1.126 207 R CA 1.390 57.397 56.100 -0.156 0.000 0.963 207 R CB -0.334 29.873 30.300 -0.154 0.000 0.858 207 R HN 0.536 nan 8.270 nan 0.000 0.435 208 L N 0.475 121.422 121.223 -0.460 0.000 2.156 208 L HA -0.104 4.235 4.340 -0.001 0.000 0.208 208 L C 2.703 179.222 176.870 -0.584 0.000 1.095 208 L CA 0.993 55.398 54.840 -0.725 0.000 0.770 208 L CB -0.546 40.626 42.059 -1.478 0.000 0.914 208 L HN 0.324 nan 8.230 nan 0.000 0.439 209 E N 0.692 120.647 120.200 -0.408 0.000 2.051 209 E HA -0.256 4.094 4.350 -0.001 0.000 0.192 209 E C 2.068 178.654 176.600 -0.023 0.000 0.991 209 E CA 1.575 57.957 56.400 -0.029 0.000 0.799 209 E CB 0.003 29.746 29.700 0.071 0.000 0.748 209 E HN 0.562 nan 8.360 nan 0.000 0.449 210 Q N 0.099 119.866 119.800 -0.054 0.000 2.096 210 Q HA -0.159 4.180 4.340 -0.001 0.000 0.204 210 Q C 2.091 178.066 176.000 -0.041 0.000 0.982 210 Q CA 1.546 57.330 55.803 -0.033 0.000 0.850 210 Q CB -0.080 28.636 28.738 -0.038 0.000 0.901 210 Q HN 0.367 nan 8.270 nan 0.000 0.422 211 E N 0.140 120.293 120.200 -0.079 0.000 2.347 211 E HA -0.064 4.286 4.350 -0.001 0.000 0.196 211 E C 0.475 177.054 176.600 -0.034 0.000 1.008 211 E CA 1.004 57.365 56.400 -0.066 0.000 0.852 211 E CB 0.261 29.901 29.700 -0.099 0.000 0.783 211 E HN 0.387 nan 8.360 nan 0.000 0.505 212 T N 0.000 114.545 114.554 -0.014 0.000 3.816 212 T HA 0.000 4.350 4.350 -0.001 0.000 0.228 212 T CA 0.000 62.119 62.100 0.031 0.000 1.349 212 T CB 0.000 68.919 68.868 0.085 0.000 0.612 212 T HN 0.000 nan 8.240 nan 0.000 0.658