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 2f0t_1_A DATA FIRST_RESID 7 DATA SEQUENCE LHKEPATLIK AIDGDTVKLM YKGQPMTFRL LLVDTPETKH PKKGVEKYGP DATA SEQUENCE EASAFTKKML ENAKKIEVEF DKGQRTDKYG RGLAYIYADG KMINEALVRQ DATA SEQUENCE GLAKVAYVYK PNNTHEQHLR KSEAQAKKEK LNIWS 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 7 L HA 0.000 nan 4.340 nan 0.000 0.249 7 L C 0.000 177.012 176.870 0.236 0.000 1.165 7 L CA 0.000 54.964 54.840 0.206 0.000 0.813 7 L CB 0.000 42.176 42.059 0.196 0.000 0.961 8 H N 1.059 120.207 119.070 0.129 0.000 2.573 8 H HA 0.581 5.137 4.556 0.000 0.000 0.351 8 H C -1.442 173.956 175.328 0.117 0.000 1.163 8 H CA -0.950 55.157 56.048 0.098 0.000 1.205 8 H CB 2.117 31.933 29.762 0.090 0.000 1.605 8 H HN 0.493 nan 8.280 nan 0.000 0.525 9 K N 2.129 122.495 120.400 -0.056 0.000 2.205 9 K HA 0.280 4.600 4.320 0.001 0.000 0.279 9 K C -0.428 176.125 176.600 -0.077 0.000 1.027 9 K CA -0.378 55.840 56.287 -0.114 0.000 0.932 9 K CB 1.200 33.611 32.500 -0.148 0.000 1.032 9 K HN 0.629 nan 8.250 nan 0.000 0.466 10 E N 3.121 123.292 120.200 -0.049 0.000 2.288 10 E HA 0.307 4.657 4.350 0.001 0.000 0.268 10 E C -2.545 174.109 176.600 0.090 0.000 0.885 10 E CA -2.322 54.123 56.400 0.076 0.000 0.767 10 E CB 1.899 31.730 29.700 0.217 0.000 1.220 10 E HN 0.325 nan 8.360 nan 0.000 0.427 11 P HA 0.301 nan 4.420 nan 0.000 0.274 11 P C -1.242 176.118 177.300 0.100 0.000 1.231 11 P CA -0.221 62.916 63.100 0.062 0.000 0.790 11 P CB 1.160 32.886 31.700 0.043 0.000 0.951 12 A N 1.123 123.979 122.820 0.060 0.000 2.602 12 A HA 0.771 5.091 4.320 0.001 0.000 0.290 12 A C -1.066 176.536 177.584 0.029 0.000 1.114 12 A CA -0.428 51.653 52.037 0.073 0.000 0.683 12 A CB 1.088 20.106 19.000 0.030 0.000 1.281 12 A HN 0.418 nan 8.150 nan 0.000 0.416 13 T N 0.955 115.533 114.554 0.040 0.000 2.861 13 T HA 0.502 4.853 4.350 0.001 0.000 0.287 13 T C -0.679 174.035 174.700 0.023 0.000 1.003 13 T CA -0.366 61.749 62.100 0.025 0.000 0.977 13 T CB 1.251 70.138 68.868 0.032 0.000 0.996 13 T HN 0.812 nan 8.240 nan 0.000 0.448 14 L N 3.811 125.039 121.223 0.008 0.000 2.453 14 L HA 0.380 4.720 4.340 0.001 0.000 0.272 14 L C 0.372 177.256 176.870 0.023 0.000 1.182 14 L CA 0.577 55.422 54.840 0.008 0.000 0.858 14 L CB -0.100 41.956 42.059 -0.004 0.000 1.120 14 L HN 0.765 nan 8.230 nan 0.000 0.474 15 I N 2.482 123.072 120.570 0.034 0.000 3.136 15 I HA 0.219 4.389 4.170 0.001 0.000 0.262 15 I C 0.219 176.352 176.117 0.026 0.000 1.132 15 I CA -0.055 61.266 61.300 0.036 0.000 1.450 15 I CB 0.163 38.194 38.000 0.051 0.000 1.315 15 I HN 0.594 nan 8.210 nan 0.000 0.460 16 K N 1.112 121.529 120.400 0.029 0.000 2.570 16 K HA 0.568 4.889 4.320 0.001 0.000 0.256 16 K C -1.562 175.050 176.600 0.020 0.000 0.939 16 K CA -0.559 55.740 56.287 0.020 0.000 0.833 16 K CB 1.845 34.357 32.500 0.020 0.000 1.318 16 K HN 0.050 nan 8.250 nan 0.000 0.433 17 A N 4.903 127.730 122.820 0.012 0.000 2.366 17 A HA 0.386 4.707 4.320 0.001 0.000 0.272 17 A C 0.647 178.239 177.584 0.013 0.000 1.135 17 A CA -0.458 51.587 52.037 0.012 0.000 0.804 17 A CB -0.038 18.966 19.000 0.007 0.000 1.064 17 A HN 0.817 nan 8.150 nan 0.000 0.499 18 I N 0.442 121.020 120.570 0.014 0.000 2.729 18 I HA 0.126 4.296 4.170 0.001 0.000 0.256 18 I C 0.550 176.670 176.117 0.005 0.000 1.115 18 I CA 0.778 62.082 61.300 0.007 0.000 1.446 18 I CB 0.078 38.080 38.000 0.003 0.000 1.176 18 I HN 0.891 nan 8.210 nan 0.000 0.446 19 D N -1.492 118.913 120.400 0.008 0.000 3.145 19 D HA 0.106 4.746 4.640 0.001 0.000 0.345 19 D C 0.926 177.236 176.300 0.017 0.000 1.391 19 D CA 0.096 54.102 54.000 0.010 0.000 0.930 19 D CB 0.034 40.836 40.800 0.004 0.000 1.451 19 D HN -0.084 nan 8.370 nan 0.000 0.555 20 G N -0.674 108.137 108.800 0.018 0.000 2.442 20 G HA2 -0.128 3.833 3.960 0.001 0.000 0.219 20 G HA3 -0.128 3.833 3.960 0.001 0.000 0.219 20 G C 0.577 175.487 174.900 0.017 0.000 1.141 20 G CA 1.695 46.810 45.100 0.025 0.000 0.763 20 G HN 0.733 nan 8.290 nan 0.000 0.554 21 D N -1.464 118.938 120.400 0.004 0.000 2.599 21 D HA 0.193 4.833 4.640 0.001 0.000 0.249 21 D C 0.022 176.325 176.300 0.006 0.000 1.313 21 D CA -0.253 53.747 54.000 -0.000 0.000 0.815 21 D CB -0.030 40.762 40.800 -0.014 0.000 1.077 21 D HN 0.005 nan 8.370 nan 0.000 0.492 22 T N 0.072 114.633 114.554 0.011 0.000 2.928 22 T HA 0.568 4.918 4.350 0.001 0.000 0.296 22 T C -1.274 173.445 174.700 0.032 0.000 1.000 22 T CA -0.765 61.348 62.100 0.022 0.000 0.989 22 T CB 2.363 71.232 68.868 0.002 0.000 1.005 22 T HN 0.009 nan 8.240 nan 0.000 0.442 23 V N 2.838 122.789 119.914 0.062 0.000 2.888 23 V HA 0.760 4.881 4.120 0.001 0.000 0.309 23 V C -1.384 174.780 176.094 0.117 0.000 1.114 23 V CA -0.984 61.353 62.300 0.062 0.000 0.940 23 V CB 2.271 34.110 31.823 0.028 0.000 1.021 23 V HN 0.775 nan 8.190 nan 0.000 0.426 24 K N 5.268 125.725 120.400 0.094 0.000 2.211 24 K HA 0.770 5.091 4.320 0.001 0.000 0.275 24 K C -1.340 175.339 176.600 0.133 0.000 1.024 24 K CA -0.237 56.126 56.287 0.126 0.000 0.887 24 K CB 1.017 33.563 32.500 0.077 0.000 1.084 24 K HN 0.703 nan 8.250 nan 0.000 0.463 25 L N 3.185 124.537 121.223 0.215 0.000 2.333 25 L HA 0.555 4.896 4.340 0.001 0.000 0.263 25 L C -0.639 176.363 176.870 0.221 0.000 1.014 25 L CA -1.457 53.481 54.840 0.165 0.000 0.820 25 L CB 1.787 43.882 42.059 0.061 0.000 1.352 25 L HN 0.543 nan 8.230 nan 0.000 0.421 26 M N 2.436 122.134 119.600 0.163 0.000 2.108 26 M HA 0.291 4.771 4.480 0.001 0.000 0.347 26 M C -1.439 175.006 176.300 0.242 0.000 1.326 26 M CA -0.074 55.328 55.300 0.169 0.000 1.126 26 M CB 0.011 32.669 32.600 0.097 0.000 1.606 26 M HN 0.355 nan 8.290 nan 0.000 0.462 27 Y N 4.713 125.108 120.300 0.160 0.000 2.338 27 Y HA 0.390 4.940 4.550 0.001 0.000 0.333 27 Y C -0.222 175.769 175.900 0.153 0.000 0.968 27 Y CA -0.928 57.284 58.100 0.187 0.000 1.123 27 Y CB 1.017 39.696 38.460 0.365 0.000 1.165 27 Y HN 0.788 nan 8.280 nan 0.000 0.452 28 K N 5.105 125.246 120.400 -0.433 0.000 3.311 28 K HA -0.247 4.073 4.320 0.001 0.000 0.270 28 K C 0.935 177.463 176.600 -0.119 0.000 0.927 28 K CA 1.071 57.157 56.287 -0.336 0.000 0.706 28 K CB -1.621 30.583 32.500 -0.494 0.000 1.418 28 K HN 1.367 nan 8.250 nan 0.000 0.459 29 G N -0.884 107.890 108.800 -0.044 0.000 2.205 29 G HA2 -0.327 3.633 3.960 0.001 0.000 0.261 29 G HA3 -0.327 3.633 3.960 0.001 0.000 0.261 29 G C -0.055 174.864 174.900 0.032 0.000 0.980 29 G CA 0.614 45.714 45.100 -0.001 0.000 0.632 29 G HN 0.381 nan 8.290 nan 0.000 0.533 30 Q N 0.200 120.038 119.800 0.065 0.000 2.387 30 Q HA 0.499 4.839 4.340 0.001 0.000 0.273 30 Q C -2.715 173.357 176.000 0.120 0.000 1.089 30 Q CA -1.850 54.003 55.803 0.083 0.000 0.824 30 Q CB 2.711 31.500 28.738 0.084 0.000 1.367 30 Q HN 0.157 nan 8.270 nan 0.000 0.443 31 P HA 0.245 nan 4.420 nan 0.000 0.275 31 P C -0.851 176.521 177.300 0.119 0.000 1.227 31 P CA 0.072 63.237 63.100 0.110 0.000 0.781 31 P CB 0.579 32.323 31.700 0.072 0.000 0.906 32 M N 1.512 121.207 119.600 0.159 0.000 2.371 32 M HA 0.301 4.782 4.480 0.001 0.000 0.287 32 M C -1.162 175.187 176.300 0.082 0.000 1.149 32 M CA -0.296 55.053 55.300 0.082 0.000 0.929 32 M CB 2.072 34.719 32.600 0.078 0.000 1.683 32 M HN 0.111 nan 8.290 nan 0.000 0.470 33 T N 4.176 118.712 114.554 -0.030 0.000 2.780 33 T HA 0.512 4.863 4.350 0.001 0.000 0.294 33 T C -1.063 173.567 174.700 -0.117 0.000 0.949 33 T CA 0.149 62.252 62.100 0.005 0.000 1.074 33 T CB 0.041 68.904 68.868 -0.009 0.000 0.910 33 T HN 0.328 nan 8.240 nan 0.000 0.501 34 F N 2.033 121.966 119.950 -0.028 0.000 2.469 34 F HA 0.612 5.140 4.527 0.000 0.000 0.332 34 F C 0.435 176.201 175.800 -0.056 0.000 1.103 34 F CA -1.239 56.725 58.000 -0.059 0.000 0.979 34 F CB 1.680 40.613 39.000 -0.113 0.000 1.137 34 F HN 0.290 nan 8.300 nan 0.000 0.463 35 R N 3.214 123.773 120.500 0.099 0.000 2.346 35 R HA 0.544 4.885 4.340 0.001 0.000 0.311 35 R C -1.474 174.841 176.300 0.024 0.000 0.983 35 R CA -0.395 55.731 56.100 0.042 0.000 0.880 35 R CB 0.622 30.931 30.300 0.015 0.000 1.100 35 R HN 0.736 nan 8.270 nan 0.000 0.453 36 L N 5.550 126.772 121.223 -0.002 0.000 2.410 36 L HA 0.184 4.525 4.340 0.001 0.000 0.273 36 L C 0.291 177.122 176.870 -0.066 0.000 1.144 36 L CA -0.247 54.568 54.840 -0.042 0.000 0.863 36 L CB 0.456 42.497 42.059 -0.030 0.000 1.140 36 L HN 0.550 nan 8.230 nan 0.000 0.463 37 L N 5.337 126.465 121.223 -0.158 0.000 2.456 37 L HA 0.014 4.354 4.340 0.001 0.000 0.272 37 L C 1.001 177.852 176.870 -0.032 0.000 1.189 37 L CA 0.157 54.890 54.840 -0.179 0.000 0.846 37 L CB 0.456 42.189 42.059 -0.545 0.000 1.111 37 L HN 0.691 nan 8.230 nan 0.000 0.475 38 L N 1.925 123.166 121.223 0.029 0.000 5.044 38 L HA -0.181 4.159 4.340 0.001 0.000 0.412 38 L C -0.281 176.612 176.870 0.038 0.000 0.971 38 L CA 0.376 55.263 54.840 0.078 0.000 1.411 38 L CB -1.757 40.406 42.059 0.174 0.000 1.884 38 L HN 0.559 nan 8.230 nan 0.000 0.631 39 V N -4.167 115.751 119.914 0.006 0.000 2.876 39 V HA 0.850 4.970 4.120 0.001 0.000 0.312 39 V C -0.699 175.366 176.094 -0.048 0.000 1.085 39 V CA -0.698 61.590 62.300 -0.019 0.000 0.945 39 V CB 2.777 34.591 31.823 -0.016 0.000 1.017 39 V HN 0.058 nan 8.190 nan 0.000 0.428 40 D N 2.723 123.080 120.400 -0.072 0.000 2.492 40 D HA 0.607 5.247 4.640 0.001 0.000 0.248 40 D C 0.075 176.325 176.300 -0.084 0.000 1.101 40 D CA 0.095 54.043 54.000 -0.087 0.000 0.840 40 D CB 2.096 42.818 40.800 -0.130 0.000 1.209 40 D HN 1.043 nan 8.370 nan 0.000 0.524 41 T N -0.548 113.965 114.554 -0.069 0.000 2.943 41 T HA 0.690 5.040 4.350 0.001 0.000 0.284 41 T C -2.522 172.142 174.700 -0.061 0.000 1.015 41 T CA -2.063 59.992 62.100 -0.074 0.000 1.042 41 T CB 1.525 70.361 68.868 -0.052 0.000 1.055 41 T HN -0.051 nan 8.240 nan 0.000 0.500 42 P HA 0.289 nan 4.420 nan 0.000 0.269 42 P C -0.408 176.881 177.300 -0.020 0.000 1.209 42 P CA -0.259 62.820 63.100 -0.035 0.000 0.776 42 P CB 0.319 32.014 31.700 -0.008 0.000 0.876 43 E N 0.110 120.300 120.200 -0.016 0.000 2.283 43 E HA 0.162 4.513 4.350 0.001 0.000 0.278 43 E C 0.860 177.460 176.600 0.001 0.000 1.027 43 E CA -0.128 56.271 56.400 -0.002 0.000 0.843 43 E CB 0.511 30.219 29.700 0.013 0.000 1.062 43 E HN 0.469 nan 8.360 nan 0.000 0.401 44 T N 0.555 115.112 114.554 0.004 0.000 3.051 44 T HA 0.105 4.456 4.350 0.001 0.000 0.255 44 T C 0.473 175.178 174.700 0.009 0.000 1.085 44 T CA 0.277 62.378 62.100 0.002 0.000 1.109 44 T CB 0.088 68.956 68.868 0.000 0.000 0.921 44 T HN 0.367 nan 8.240 nan 0.000 0.488 45 K N -0.453 119.959 120.400 0.020 0.000 2.209 45 K HA 0.523 4.844 4.320 0.001 0.000 0.252 45 K C -0.795 175.869 176.600 0.107 0.000 1.062 45 K CA -1.210 55.097 56.287 0.033 0.000 1.003 45 K CB 0.114 32.615 32.500 0.002 0.000 1.495 45 K HN 0.023 nan 8.250 nan 0.000 0.641 46 H N 0.395 119.445 119.070 -0.033 0.000 4.024 46 H HA -0.050 4.506 4.556 0.001 0.000 0.307 46 H C -2.456 172.857 175.328 -0.024 0.000 0.778 46 H CA -0.486 55.542 56.048 -0.032 0.000 0.888 46 H CB -0.586 29.154 29.762 -0.037 0.000 1.321 46 H HN 0.416 nan 8.280 nan 0.000 0.330 47 P HA -0.096 nan 4.420 nan 0.000 0.215 47 P C 0.247 177.579 177.300 0.053 0.000 1.153 47 P CA 1.432 64.624 63.100 0.154 0.000 0.853 47 P CB 0.202 31.981 31.700 0.131 0.000 0.788 48 K N 1.242 121.629 120.400 -0.021 0.000 2.079 48 K HA 0.029 4.350 4.320 0.001 0.000 0.255 48 K C 0.246 176.616 176.600 -0.384 0.000 1.114 48 K CA 0.685 56.778 56.287 -0.324 0.000 1.056 48 K CB -0.142 32.042 32.500 -0.526 0.000 1.176 48 K HN 0.146 nan 8.250 nan 0.000 0.353 49 K N -0.814 119.492 120.400 -0.158 0.000 8.074 49 K HA -0.125 4.196 4.320 0.001 0.000 0.188 49 K C 0.600 177.179 176.600 -0.035 0.000 1.601 49 K CA 0.273 56.505 56.287 -0.091 0.000 0.929 49 K CB -1.377 31.070 32.500 -0.088 0.000 0.359 49 K HN 0.669 nan 8.250 nan 0.000 0.418 50 G N -0.500 108.297 108.800 -0.005 0.000 2.254 50 G HA2 -0.012 3.949 3.960 0.001 0.000 0.193 50 G HA3 -0.012 3.949 3.960 0.001 0.000 0.193 50 G C -1.506 173.396 174.900 0.003 0.000 1.233 50 G CA -0.385 44.720 45.100 0.007 0.000 1.290 50 G HN 0.615 nan 8.290 nan 0.000 0.517 51 V N 3.118 123.025 119.914 -0.011 0.000 2.320 51 V HA 0.406 4.527 4.120 0.001 0.000 0.265 51 V C 0.407 176.481 176.094 -0.033 0.000 1.048 51 V CA -0.187 62.102 62.300 -0.019 0.000 0.865 51 V CB 0.298 32.106 31.823 -0.024 0.000 1.043 51 V HN 0.583 nan 8.190 nan 0.000 0.474 52 E N 3.207 123.388 120.200 -0.031 0.000 2.371 52 E HA 0.311 4.662 4.350 0.001 0.000 0.257 52 E C -0.116 176.448 176.600 -0.060 0.000 1.134 52 E CA -0.913 55.462 56.400 -0.042 0.000 0.919 52 E CB 1.195 30.874 29.700 -0.034 0.000 1.025 52 E HN 0.485 nan 8.360 nan 0.000 0.438 53 K N 0.909 121.255 120.400 -0.089 0.000 2.451 53 K HA -0.110 4.210 4.320 0.001 0.000 0.280 53 K C -0.930 175.602 176.600 -0.114 0.000 1.020 53 K CA 0.297 56.464 56.287 -0.200 0.000 1.008 53 K CB 0.013 32.358 32.500 -0.259 0.000 0.917 53 K HN 0.616 nan 8.250 nan 0.000 0.478 54 Y N 0.508 120.763 120.300 -0.075 0.000 4.936 54 Y HA -0.271 4.279 4.550 0.000 0.000 0.260 54 Y C 1.391 177.246 175.900 -0.075 0.000 0.928 54 Y CA 1.213 59.261 58.100 -0.086 0.000 1.869 54 Y CB -2.018 36.363 38.460 -0.130 0.000 1.344 54 Y HN 0.864 nan 8.280 nan 0.000 0.521 55 G N -0.024 108.797 108.800 0.036 0.000 2.433 55 G HA2 -0.174 3.787 3.960 0.001 0.000 0.216 55 G HA3 -0.174 3.787 3.960 0.001 0.000 0.216 55 G C -0.502 174.409 174.900 0.018 0.000 1.186 55 G CA 1.584 46.693 45.100 0.016 0.000 0.779 55 G HN 0.393 nan 8.290 nan 0.000 0.543 56 P HA -0.041 nan 4.420 nan 0.000 0.216 56 P C 1.464 178.788 177.300 0.039 0.000 1.150 56 P CA 1.354 64.461 63.100 0.013 0.000 0.837 56 P CB 0.065 31.761 31.700 -0.007 0.000 0.786 57 E N -0.378 119.856 120.200 0.056 0.000 2.047 57 E HA -0.119 4.231 4.350 0.001 0.000 0.191 57 E C 2.182 178.841 176.600 0.097 0.000 0.987 57 E CA 1.521 57.977 56.400 0.092 0.000 0.799 57 E CB -1.156 28.629 29.700 0.143 0.000 0.752 57 E HN 0.104 nan 8.360 nan 0.000 0.449 58 A N 0.283 123.138 122.820 0.059 0.000 1.933 58 A HA -0.221 4.099 4.320 0.001 0.000 0.218 58 A C 2.308 179.945 177.584 0.089 0.000 1.175 58 A CA 1.945 54.000 52.037 0.030 0.000 0.628 58 A CB -0.813 18.177 19.000 -0.017 0.000 0.814 58 A HN 0.253 nan 8.150 nan 0.000 0.444 59 S N -0.584 115.156 115.700 0.066 0.000 2.368 59 S HA 0.023 4.493 4.470 0.001 0.000 0.224 59 S C 2.139 176.785 174.600 0.076 0.000 1.029 59 S CA 1.439 59.675 58.200 0.059 0.000 0.988 59 S CB -0.415 62.805 63.200 0.033 0.000 0.838 59 S HN 0.789 nan 8.310 nan 0.000 0.462 60 A N 0.181 123.053 122.820 0.086 0.000 1.968 60 A HA 0.088 4.408 4.320 0.001 0.000 0.217 60 A C 1.931 179.578 177.584 0.105 0.000 1.169 60 A CA 1.149 53.231 52.037 0.075 0.000 0.638 60 A CB -0.913 18.126 19.000 0.065 0.000 0.812 60 A HN 0.675 nan 8.150 nan 0.000 0.446 61 F N 1.177 121.125 119.950 -0.004 0.000 2.102 61 F HA -0.156 4.372 4.527 0.001 0.000 0.298 61 F C 2.472 178.262 175.800 -0.017 0.000 1.105 61 F CA 2.269 60.264 58.000 -0.009 0.000 1.239 61 F CB -0.402 38.591 39.000 -0.011 0.000 0.991 61 F HN 0.197 nan 8.300 nan 0.000 0.474 62 T N 0.529 115.224 114.554 0.235 0.000 2.746 62 T HA -0.238 4.113 4.350 0.001 0.000 0.267 62 T C 1.975 176.671 174.700 -0.007 0.000 1.039 62 T CA 1.677 63.836 62.100 0.100 0.000 1.142 62 T CB -0.330 68.598 68.868 0.100 0.000 0.866 62 T HN 0.236 nan 8.240 nan 0.000 0.444 63 K N 0.760 121.163 120.400 0.005 0.000 2.032 63 K HA -0.169 4.151 4.320 0.001 0.000 0.209 63 K C 2.207 178.776 176.600 -0.052 0.000 1.048 63 K CA 1.201 57.478 56.287 -0.017 0.000 0.927 63 K CB 0.046 32.545 32.500 -0.001 0.000 0.712 63 K HN 0.016 nan 8.250 nan 0.000 0.441 64 K N 0.477 120.829 120.400 -0.080 0.000 2.057 64 K HA -0.090 4.230 4.320 0.001 0.000 0.206 64 K C 2.083 178.592 176.600 -0.151 0.000 1.050 64 K CA 1.355 57.575 56.287 -0.110 0.000 0.935 64 K CB -0.299 32.124 32.500 -0.129 0.000 0.715 64 K HN 0.309 nan 8.250 nan 0.000 0.439 65 M N 0.161 119.623 119.600 -0.230 0.000 2.159 65 M HA -0.125 4.355 4.480 0.001 0.000 0.263 65 M C 1.773 177.999 176.300 -0.124 0.000 1.063 65 M CA 1.159 56.324 55.300 -0.224 0.000 1.110 65 M CB -0.002 32.424 32.600 -0.291 0.000 1.374 65 M HN 0.007 nan 8.290 nan 0.000 0.411 66 L N -0.514 120.652 121.223 -0.096 0.000 2.131 66 L HA -0.118 4.223 4.340 0.001 0.000 0.206 66 L C 1.964 178.804 176.870 -0.049 0.000 1.087 66 L CA 1.594 56.397 54.840 -0.062 0.000 0.767 66 L CB -1.155 40.875 42.059 -0.048 0.000 0.917 66 L HN 0.377 nan 8.230 nan 0.000 0.441 67 E N -0.048 120.122 120.200 -0.050 0.000 2.358 67 E HA -0.129 4.221 4.350 0.001 0.000 0.195 67 E C 0.953 177.531 176.600 -0.036 0.000 1.010 67 E CA 0.585 56.963 56.400 -0.036 0.000 0.856 67 E CB -0.026 29.656 29.700 -0.031 0.000 0.795 67 E HN 0.602 nan 8.360 nan 0.000 0.504 68 N N 0.248 118.919 118.700 -0.049 0.000 2.235 68 N HA 0.148 4.888 4.740 0.001 0.000 0.209 68 N C -0.359 175.127 175.510 -0.040 0.000 1.122 68 N CA -0.437 52.586 53.050 -0.045 0.000 0.845 68 N CB 0.888 39.341 38.487 -0.056 0.000 1.004 68 N HN -0.018 nan 8.380 nan 0.000 0.499 69 A N 0.831 123.628 122.820 -0.038 0.000 2.340 69 A HA 0.238 4.558 4.320 0.001 0.000 0.268 69 A C 1.041 178.614 177.584 -0.019 0.000 1.100 69 A CA -0.399 51.620 52.037 -0.029 0.000 0.803 69 A CB 0.770 19.753 19.000 -0.028 0.000 1.043 69 A HN 0.114 nan 8.150 nan 0.000 0.488 70 K N 0.743 121.134 120.400 -0.014 0.000 2.044 70 K HA 0.007 4.327 4.320 0.001 0.000 0.204 70 K C -0.050 176.546 176.600 -0.005 0.000 1.049 70 K CA 1.090 57.372 56.287 -0.009 0.000 0.945 70 K CB -0.054 32.442 32.500 -0.007 0.000 0.724 70 K HN 0.598 nan 8.250 nan 0.000 0.440 71 K N 0.856 121.254 120.400 -0.003 0.000 2.443 71 K HA 0.445 4.765 4.320 0.001 0.000 0.252 71 K C -0.941 175.661 176.600 0.003 0.000 0.933 71 K CA -0.348 55.940 56.287 0.000 0.000 0.792 71 K CB 2.391 34.891 32.500 0.001 0.000 1.185 71 K HN -0.080 nan 8.250 nan 0.000 0.425 72 I N 2.186 122.756 120.570 -0.000 0.000 2.441 72 I HA 0.310 4.480 4.170 0.001 0.000 0.295 72 I C -0.430 175.686 176.117 -0.002 0.000 0.994 72 I CA -0.565 60.733 61.300 -0.005 0.000 1.144 72 I CB 1.907 39.889 38.000 -0.030 0.000 1.314 72 I HN 0.516 nan 8.210 nan 0.000 0.445 73 E N 4.383 124.595 120.200 0.020 0.000 2.317 73 E HA 0.595 4.946 4.350 0.001 0.000 0.270 73 E C -1.368 175.229 176.600 -0.005 0.000 0.885 73 E CA -0.853 55.552 56.400 0.009 0.000 0.760 73 E CB 3.187 32.883 29.700 -0.008 0.000 1.227 73 E HN 0.397 nan 8.360 nan 0.000 0.434 74 V N -0.968 118.885 119.914 -0.102 0.000 2.628 74 V HA 0.627 4.747 4.120 0.001 0.000 0.306 74 V C -0.571 175.422 176.094 -0.168 0.000 1.045 74 V CA -0.659 61.483 62.300 -0.264 0.000 0.905 74 V CB 1.762 33.175 31.823 -0.684 0.000 0.997 74 V HN 0.784 nan 8.190 nan 0.000 0.436 75 E N 3.195 123.343 120.200 -0.086 0.000 2.220 75 E HA 0.489 4.840 4.350 0.001 0.000 0.256 75 E C -1.481 175.137 176.600 0.029 0.000 0.881 75 E CA -0.653 55.789 56.400 0.070 0.000 0.766 75 E CB 1.300 31.233 29.700 0.388 0.000 1.187 75 E HN 0.693 nan 8.360 nan 0.000 0.419 76 F N 2.128 122.137 119.950 0.097 0.000 2.406 76 F HA 0.149 4.676 4.527 0.000 0.000 0.327 76 F C 1.360 177.250 175.800 0.151 0.000 1.153 76 F CA 0.044 58.096 58.000 0.087 0.000 1.218 76 F CB 0.618 39.655 39.000 0.062 0.000 1.215 76 F HN 0.488 nan 8.300 nan 0.000 0.570 77 D N 0.488 121.070 120.400 0.303 0.000 2.496 77 D HA 0.185 4.826 4.640 0.001 0.000 0.283 77 D C 0.665 177.081 176.300 0.194 0.000 1.214 77 D CA -0.218 53.938 54.000 0.261 0.000 1.089 77 D CB 0.918 41.845 40.800 0.211 0.000 1.141 77 D HN 0.425 nan 8.370 nan 0.000 0.580 78 K N -0.549 119.935 120.400 0.141 0.000 2.418 78 K HA 0.201 4.521 4.320 0.001 0.000 0.195 78 K C 1.091 177.739 176.600 0.079 0.000 1.035 78 K CA -0.032 56.317 56.287 0.103 0.000 1.003 78 K CB 0.404 32.952 32.500 0.081 0.000 0.793 78 K HN 0.261 nan 8.250 nan 0.000 0.494 79 G N 1.499 110.348 108.800 0.081 0.000 2.695 79 G HA2 0.041 4.002 3.960 0.001 0.000 0.213 79 G HA3 0.041 4.002 3.960 0.001 0.000 0.213 79 G C -0.689 174.233 174.900 0.036 0.000 1.406 79 G CA -0.599 44.535 45.100 0.057 0.000 1.049 79 G HN 0.188 nan 8.290 nan 0.000 0.573 80 Q N -0.589 119.222 119.800 0.017 0.000 2.395 80 Q HA 0.222 4.563 4.340 0.001 0.000 0.271 80 Q C 0.135 176.141 176.000 0.009 0.000 1.026 80 Q CA 0.106 55.904 55.803 -0.008 0.000 0.900 80 Q CB 1.136 29.858 28.738 -0.026 0.000 1.266 80 Q HN 0.515 nan 8.270 nan 0.000 0.430 81 R N 0.416 120.899 120.500 -0.028 0.000 2.362 81 R HA 0.113 4.454 4.340 0.001 0.000 0.227 81 R C 0.049 176.373 176.300 0.040 0.000 0.905 81 R CA 0.646 56.754 56.100 0.013 0.000 1.067 81 R CB 0.803 30.913 30.300 -0.317 0.000 1.078 81 R HN 0.877 nan 8.270 nan 0.000 0.516 82 T N -1.353 113.188 114.554 -0.022 0.000 2.903 82 T HA 0.312 4.662 4.350 0.001 0.000 0.299 82 T C -0.721 173.952 174.700 -0.044 0.000 1.093 82 T CA -1.131 60.946 62.100 -0.039 0.000 1.002 82 T CB 2.451 71.279 68.868 -0.066 0.000 1.127 82 T HN -0.008 nan 8.240 nan 0.000 0.488 83 D N 0.533 120.910 120.400 -0.038 0.000 2.539 83 D HA 0.258 4.899 4.640 0.001 0.000 0.276 83 D C 1.260 177.507 176.300 -0.088 0.000 1.206 83 D CA -0.973 52.998 54.000 -0.048 0.000 1.081 83 D CB 0.689 41.493 40.800 0.008 0.000 1.142 83 D HN 0.758 nan 8.370 nan 0.000 0.595 84 K N -1.107 119.186 120.400 -0.178 0.000 2.439 84 K HA -0.095 4.226 4.320 0.001 0.000 0.197 84 K C 0.806 177.159 176.600 -0.411 0.000 1.041 84 K CA 0.811 56.906 56.287 -0.321 0.000 0.970 84 K CB -0.450 31.791 32.500 -0.431 0.000 0.773 84 K HN 0.418 nan 8.250 nan 0.000 0.479 85 Y N 0.633 120.903 120.300 -0.049 0.000 2.457 85 Y HA 0.217 4.767 4.550 0.000 0.000 0.263 85 Y C 1.381 177.249 175.900 -0.053 0.000 1.164 85 Y CA 0.203 58.276 58.100 -0.046 0.000 1.274 85 Y CB 0.947 39.382 38.460 -0.043 0.000 1.097 85 Y HN 0.364 nan 8.280 nan 0.000 0.523 86 G N 0.914 109.730 108.800 0.027 0.000 2.159 86 G HA2 -0.289 3.671 3.960 0.001 0.000 0.256 86 G HA3 -0.289 3.671 3.960 0.001 0.000 0.256 86 G C 0.193 175.067 174.900 -0.043 0.000 0.977 86 G CA -0.414 44.677 45.100 -0.015 0.000 0.652 86 G HN 0.319 nan 8.290 nan 0.000 0.531 87 R N 0.540 121.028 120.500 -0.019 0.000 2.438 87 R HA 0.479 4.820 4.340 0.001 0.000 0.287 87 R C 1.156 177.354 176.300 -0.170 0.000 1.077 87 R CA 0.061 56.102 56.100 -0.099 0.000 1.034 87 R CB 0.740 31.022 30.300 -0.031 0.000 0.993 87 R HN 0.302 nan 8.270 nan 0.000 0.459 88 G N 2.879 111.429 108.800 -0.416 0.000 2.380 88 G HA2 0.160 4.121 3.960 0.001 0.000 0.242 88 G HA3 0.160 4.121 3.960 0.001 0.000 0.242 88 G C -0.229 174.626 174.900 -0.075 0.000 1.298 88 G CA -0.473 44.382 45.100 -0.408 0.000 0.878 88 G HN 0.390 nan 8.290 nan 0.000 0.542 89 L N 2.078 123.360 121.223 0.097 0.000 2.276 89 L HA 0.655 4.995 4.340 0.001 0.000 0.286 89 L C 0.414 177.276 176.870 -0.013 0.000 1.024 89 L CA -0.362 54.505 54.840 0.045 0.000 0.826 89 L CB 1.159 43.236 42.059 0.030 0.000 1.211 89 L HN 0.708 nan 8.230 nan 0.000 0.422 90 A N 2.649 125.383 122.820 -0.144 0.000 2.609 90 A HA 0.741 5.062 4.320 0.001 0.000 0.291 90 A C -1.857 175.493 177.584 -0.389 0.000 1.096 90 A CA -0.532 51.309 52.037 -0.326 0.000 0.684 90 A CB 1.057 19.799 19.000 -0.430 0.000 1.282 90 A HN 0.413 nan 8.150 nan 0.000 0.412 91 Y N 0.263 120.525 120.300 -0.063 0.000 2.313 91 Y HA 0.624 5.174 4.550 0.000 0.000 0.332 91 Y C 0.332 176.108 175.900 -0.207 0.000 1.071 91 Y CA -0.219 57.817 58.100 -0.106 0.000 1.169 91 Y CB 0.984 39.462 38.460 0.030 0.000 1.192 91 Y HN 0.422 nan 8.280 nan 0.000 0.487 92 I N 3.727 124.184 120.570 -0.188 0.000 2.474 92 I HA 0.338 4.508 4.170 0.001 0.000 0.294 92 I C -1.201 174.743 176.117 -0.289 0.000 1.005 92 I CA -1.033 60.153 61.300 -0.190 0.000 1.113 92 I CB 1.608 39.488 38.000 -0.200 0.000 1.289 92 I HN 0.504 nan 8.210 nan 0.000 0.436 93 Y N 3.742 124.000 120.300 -0.070 0.000 2.364 93 Y HA 0.666 5.217 4.550 0.000 0.000 0.340 93 Y C 0.173 176.040 175.900 -0.056 0.000 0.975 93 Y CA -0.836 57.235 58.100 -0.049 0.000 1.089 93 Y CB 2.124 40.560 38.460 -0.041 0.000 1.192 93 Y HN 0.564 nan 8.280 nan 0.000 0.454 94 A N 2.353 125.220 122.820 0.078 0.000 2.291 94 A HA 0.499 4.819 4.320 0.001 0.000 0.311 94 A C -0.429 177.179 177.584 0.039 0.000 1.224 94 A CA -0.730 51.323 52.037 0.027 0.000 0.821 94 A CB 0.187 19.171 19.000 -0.027 0.000 1.172 94 A HN 0.912 nan 8.150 nan 0.000 0.494 95 D N 2.050 122.467 120.400 0.029 0.000 2.702 95 D HA -0.225 4.415 4.640 0.001 0.000 0.233 95 D C 1.207 177.532 176.300 0.041 0.000 1.164 95 D CA 2.497 56.510 54.000 0.022 0.000 0.638 95 D CB -1.188 39.614 40.800 0.004 0.000 1.041 95 D HN 1.888 nan 8.370 nan 0.000 0.422 96 G N -0.939 107.906 108.800 0.074 0.000 2.179 96 G HA2 -0.382 3.579 3.960 0.001 0.000 0.260 96 G HA3 -0.382 3.579 3.960 0.001 0.000 0.260 96 G C 0.243 175.263 174.900 0.200 0.000 0.977 96 G CA 0.789 45.943 45.100 0.089 0.000 0.641 96 G HN 0.464 nan 8.290 nan 0.000 0.533 97 K N 0.253 120.757 120.400 0.174 0.000 2.213 97 K HA 0.645 4.966 4.320 0.001 0.000 0.270 97 K C 0.404 177.035 176.600 0.051 0.000 1.002 97 K CA -0.564 55.798 56.287 0.124 0.000 0.868 97 K CB 1.589 34.118 32.500 0.049 0.000 1.093 97 K HN 0.219 nan 8.250 nan 0.000 0.454 98 M N 5.098 124.650 119.600 -0.078 0.000 2.251 98 M HA 0.087 4.568 4.480 0.001 0.000 0.346 98 M C 0.217 176.381 176.300 -0.226 0.000 1.499 98 M CA 0.119 55.138 55.300 -0.469 0.000 1.128 98 M CB 0.300 32.548 32.600 -0.587 0.000 1.809 98 M HN 0.718 nan 8.290 nan 0.000 0.464 99 I N 3.648 124.101 120.570 -0.196 0.000 2.361 99 I HA -0.308 3.863 4.170 0.001 0.000 0.251 99 I C 1.480 177.580 176.117 -0.028 0.000 1.133 99 I CA 1.060 62.333 61.300 -0.045 0.000 1.413 99 I CB -0.510 37.469 38.000 -0.034 0.000 1.073 99 I HN 0.705 nan 8.210 nan 0.000 0.424 100 N N 0.612 119.260 118.700 -0.088 0.000 2.120 100 N HA -0.220 4.520 4.740 0.001 0.000 0.188 100 N C 1.836 177.307 175.510 -0.065 0.000 1.024 100 N CA 1.117 54.143 53.050 -0.041 0.000 0.852 100 N CB -0.362 38.140 38.487 0.026 0.000 1.003 100 N HN 0.369 nan 8.380 nan 0.000 0.424 101 E N 0.905 121.031 120.200 -0.123 0.000 2.072 101 E HA -0.024 4.326 4.350 0.001 0.000 0.190 101 E C 1.789 178.338 176.600 -0.084 0.000 0.982 101 E CA 0.870 57.172 56.400 -0.162 0.000 0.803 101 E CB -0.136 29.399 29.700 -0.275 0.000 0.755 101 E HN 0.301 nan 8.360 nan 0.000 0.453 102 A N 1.399 124.213 122.820 -0.010 0.000 1.908 102 A HA -0.178 4.143 4.320 0.001 0.000 0.218 102 A C 2.435 180.009 177.584 -0.016 0.000 1.181 102 A CA 1.406 53.502 52.037 0.100 0.000 0.627 102 A CB -0.777 18.389 19.000 0.276 0.000 0.818 102 A HN 0.302 nan 8.150 nan 0.000 0.445 103 L N -0.864 120.317 121.223 -0.070 0.000 2.046 103 L HA -0.160 4.181 4.340 0.001 0.000 0.208 103 L C 2.531 179.259 176.870 -0.238 0.000 1.077 103 L CA 1.097 55.757 54.840 -0.300 0.000 0.747 103 L CB -0.454 41.510 42.059 -0.158 0.000 0.896 103 L HN 0.255 nan 8.230 nan 0.000 0.432 104 V N -0.388 119.453 119.914 -0.121 0.000 2.379 104 V HA -0.234 3.886 4.120 0.001 0.000 0.245 104 V C 2.624 178.695 176.094 -0.039 0.000 1.044 104 V CA 1.588 63.853 62.300 -0.058 0.000 1.036 104 V CB -0.491 31.309 31.823 -0.039 0.000 0.664 104 V HN 0.394 nan 8.190 nan 0.000 0.453 105 R N 0.283 120.745 120.500 -0.064 0.000 2.159 105 R HA -0.133 4.207 4.340 0.001 0.000 0.237 105 R C 1.998 178.271 176.300 -0.044 0.000 1.131 105 R CA 1.347 57.424 56.100 -0.038 0.000 0.982 105 R CB -0.333 29.953 30.300 -0.024 0.000 0.868 105 R HN 0.366 nan 8.270 nan 0.000 0.453 106 Q N -0.698 119.028 119.800 -0.123 0.000 2.403 106 Q HA 0.218 4.558 4.340 0.001 0.000 0.203 106 Q C 0.611 176.510 176.000 -0.168 0.000 0.932 106 Q CA 0.798 56.497 55.803 -0.174 0.000 0.945 106 Q CB 0.560 29.060 28.738 -0.396 0.000 1.045 106 Q HN 0.551 nan 8.270 nan 0.000 0.511 107 G N 0.962 109.710 108.800 -0.088 0.000 2.160 107 G HA2 -0.258 3.702 3.960 0.001 0.000 0.251 107 G HA3 -0.258 3.702 3.960 0.001 0.000 0.251 107 G C 0.489 175.159 174.900 -0.383 0.000 1.008 107 G CA 0.521 45.543 45.100 -0.130 0.000 0.724 107 G HN 0.421 nan 8.290 nan 0.000 0.514 108 L N -0.552 120.463 121.223 -0.346 0.000 2.728 108 L HA 0.656 4.997 4.340 0.001 0.000 0.238 108 L C 1.067 177.780 176.870 -0.262 0.000 1.143 108 L CA 0.597 55.225 54.840 -0.353 0.000 0.937 108 L CB 0.277 42.096 42.059 -0.399 0.000 1.225 108 L HN 0.614 nan 8.230 nan 0.000 0.507 109 A N -0.127 122.557 122.820 -0.226 0.000 2.604 109 A HA 0.610 4.930 4.320 0.001 0.000 0.295 109 A C -1.326 176.202 177.584 -0.094 0.000 1.067 109 A CA -0.637 51.309 52.037 -0.151 0.000 0.683 109 A CB 1.627 20.562 19.000 -0.108 0.000 1.281 109 A HN -0.024 nan 8.150 nan 0.000 0.407 110 K N 0.594 120.953 120.400 -0.068 0.000 2.123 110 K HA 0.636 4.956 4.320 0.001 0.000 0.259 110 K C -0.572 176.049 176.600 0.035 0.000 0.960 110 K CA -0.463 55.851 56.287 0.045 0.000 0.872 110 K CB 1.557 34.058 32.500 0.001 0.000 1.079 110 K HN 0.525 nan 8.250 nan 0.000 0.440 111 V N 3.668 123.628 119.914 0.077 0.000 2.585 111 V HA 0.153 4.273 4.120 0.001 0.000 0.296 111 V C 0.594 176.690 176.094 0.004 0.000 1.035 111 V CA -0.172 62.153 62.300 0.042 0.000 1.084 111 V CB 0.595 32.453 31.823 0.059 0.000 0.953 111 V HN 0.945 nan 8.190 nan 0.000 0.483 112 A N 4.981 127.777 122.820 -0.039 0.000 2.280 112 A HA 0.529 4.849 4.320 0.001 0.000 0.268 112 A C -0.288 177.249 177.584 -0.078 0.000 1.111 112 A CA -0.444 51.496 52.037 -0.162 0.000 0.814 112 A CB 0.105 19.034 19.000 -0.119 0.000 1.093 112 A HN 0.748 nan 8.150 nan 0.000 0.498 113 Y N -0.259 120.038 120.300 -0.005 0.000 2.526 113 Y HA 0.343 4.894 4.550 0.001 0.000 0.330 113 Y C 0.338 176.108 175.900 -0.218 0.000 1.156 113 Y CA -0.615 57.409 58.100 -0.128 0.000 1.419 113 Y CB 0.221 38.577 38.460 -0.175 0.000 1.250 113 Y HN 0.239 nan 8.280 nan 0.000 0.540 114 V N 4.378 124.228 119.914 -0.108 0.000 2.481 114 V HA 0.175 4.295 4.120 0.001 0.000 0.286 114 V C -0.801 175.145 176.094 -0.245 0.000 1.042 114 V CA -1.025 61.226 62.300 -0.081 0.000 0.928 114 V CB 0.568 32.396 31.823 0.008 0.000 0.986 114 V HN 0.569 nan 8.190 nan 0.000 0.462 115 Y N 3.630 123.979 120.300 0.081 0.000 2.555 115 Y HA 0.397 4.948 4.550 0.001 0.000 0.326 115 Y C 0.705 176.638 175.900 0.056 0.000 0.984 115 Y CA -0.976 57.163 58.100 0.065 0.000 1.298 115 Y CB 1.051 39.547 38.460 0.059 0.000 1.094 115 Y HN 0.503 nan 8.280 nan 0.000 0.500 116 K N 3.577 124.070 120.400 0.155 0.000 2.469 116 K HA 0.040 4.361 4.320 0.001 0.000 0.274 116 K C -1.897 174.774 176.600 0.118 0.000 0.983 116 K CA -0.988 55.368 56.287 0.115 0.000 0.974 116 K CB 0.476 33.022 32.500 0.077 0.000 0.913 116 K HN 0.364 nan 8.250 nan 0.000 0.493 117 P HA 0.090 nan 4.420 nan 0.000 0.254 117 P C -0.671 176.688 177.300 0.098 0.000 1.494 117 P CA -0.049 63.101 63.100 0.084 0.000 0.961 117 P CB 0.104 31.844 31.700 0.066 0.000 1.493 118 N N 2.669 121.441 118.700 0.120 0.000 3.124 118 N HA 0.043 4.783 4.740 0.001 0.000 0.284 118 N C 0.383 175.985 175.510 0.152 0.000 1.209 118 N CA 0.122 53.248 53.050 0.128 0.000 1.149 118 N CB -0.482 38.072 38.487 0.110 0.000 1.434 118 N HN 0.265 nan 8.380 nan 0.000 0.529 119 N N -1.669 117.116 118.700 0.142 0.000 2.286 119 N HA 0.022 4.762 4.740 0.001 0.000 0.245 119 N C 0.511 176.081 175.510 0.101 0.000 1.363 119 N CA -0.239 52.894 53.050 0.139 0.000 0.822 119 N CB -0.275 38.272 38.487 0.101 0.000 1.345 119 N HN -0.161 nan 8.380 nan 0.000 0.494 120 T N -0.020 114.570 114.554 0.060 0.000 2.720 120 T HA -0.112 4.239 4.350 0.001 0.000 0.268 120 T C 0.546 175.144 174.700 -0.169 0.000 1.037 120 T CA 1.374 63.408 62.100 -0.109 0.000 1.144 120 T CB -0.282 68.432 68.868 -0.256 0.000 0.864 120 T HN 0.410 nan 8.240 nan 0.000 0.444 121 H N 0.544 119.627 119.070 0.023 0.000 2.537 121 H HA 0.310 4.866 4.556 0.001 0.000 0.295 121 H C 1.785 177.147 175.328 0.057 0.000 1.054 121 H CA -0.154 55.871 56.048 -0.039 0.000 1.156 121 H CB -0.067 29.514 29.762 -0.302 0.000 1.468 121 H HN 0.551 nan 8.280 nan 0.000 0.551 122 E N 0.870 121.168 120.200 0.164 0.000 2.058 122 E HA -0.208 4.143 4.350 0.001 0.000 0.194 122 E C 1.444 178.110 176.600 0.111 0.000 0.997 122 E CA 1.068 57.547 56.400 0.131 0.000 0.801 122 E CB 0.477 30.237 29.700 0.099 0.000 0.746 122 E HN 0.219 nan 8.360 nan 0.000 0.450 123 Q N -0.183 119.686 119.800 0.115 0.000 2.020 123 Q HA -0.193 4.147 4.340 0.001 0.000 0.202 123 Q C 2.144 178.226 176.000 0.136 0.000 0.982 123 Q CA 1.696 57.559 55.803 0.100 0.000 0.838 123 Q CB -0.869 27.920 28.738 0.084 0.000 0.899 123 Q HN 0.463 nan 8.270 nan 0.000 0.423 124 H N 0.739 119.833 119.070 0.040 0.000 2.319 124 H HA -0.060 4.496 4.556 0.001 0.000 0.297 124 H C 1.969 177.305 175.328 0.013 0.000 1.097 124 H CA 1.574 57.634 56.048 0.019 0.000 1.285 124 H CB -0.353 29.416 29.762 0.011 0.000 1.368 124 H HN 0.129 nan 8.280 nan 0.000 0.495 125 L N -0.302 120.893 121.223 -0.047 0.000 2.093 125 L HA -0.120 4.220 4.340 0.001 0.000 0.208 125 L C 2.822 179.670 176.870 -0.037 0.000 1.085 125 L CA 1.188 55.959 54.840 -0.115 0.000 0.755 125 L CB -0.337 41.708 42.059 -0.024 0.000 0.904 125 L HN 0.264 nan 8.230 nan 0.000 0.435 126 R N 0.045 120.554 120.500 0.016 0.000 2.115 126 R HA -0.130 4.210 4.340 0.001 0.000 0.230 126 R C 2.287 178.585 176.300 -0.003 0.000 1.111 126 R CA 0.944 57.051 56.100 0.012 0.000 0.976 126 R CB -0.079 30.236 30.300 0.025 0.000 0.870 126 R HN 0.353 nan 8.270 nan 0.000 0.445 127 K N 0.036 120.451 120.400 0.024 0.000 2.026 127 K HA -0.068 4.252 4.320 0.001 0.000 0.208 127 K C 2.139 178.739 176.600 -0.001 0.000 1.048 127 K CA 1.624 57.927 56.287 0.027 0.000 0.929 127 K CB -0.027 32.527 32.500 0.091 0.000 0.713 127 K HN 0.029 nan 8.250 nan 0.000 0.439 128 S N 0.943 116.634 115.700 -0.014 0.000 2.402 128 S HA -0.145 4.325 4.470 0.001 0.000 0.229 128 S C 1.827 176.404 174.600 -0.039 0.000 1.021 128 S CA 0.971 59.149 58.200 -0.036 0.000 0.974 128 S CB -0.054 63.091 63.200 -0.091 0.000 0.800 128 S HN 0.355 nan 8.310 nan 0.000 0.484 129 E N 1.258 121.436 120.200 -0.036 0.000 2.106 129 E HA -0.089 4.261 4.350 0.001 0.000 0.192 129 E C 2.105 178.602 176.600 -0.170 0.000 0.984 129 E CA 0.855 57.237 56.400 -0.030 0.000 0.806 129 E CB -0.180 29.530 29.700 0.017 0.000 0.750 129 E HN 0.485 nan 8.360 nan 0.000 0.458 130 A N 0.749 123.477 122.820 -0.152 0.000 1.930 130 A HA -0.226 4.094 4.320 0.001 0.000 0.217 130 A C 2.096 179.567 177.584 -0.188 0.000 1.175 130 A CA 1.613 53.528 52.037 -0.204 0.000 0.627 130 A CB -0.499 18.424 19.000 -0.129 0.000 0.815 130 A HN 0.247 nan 8.150 nan 0.000 0.443 131 Q N -0.043 119.688 119.800 -0.115 0.000 2.050 131 Q HA -0.027 4.313 4.340 0.001 0.000 0.202 131 Q C 2.081 178.027 176.000 -0.090 0.000 0.980 131 Q CA 2.192 57.946 55.803 -0.081 0.000 0.840 131 Q CB -0.645 28.070 28.738 -0.039 0.000 0.898 131 Q HN 0.548 nan 8.270 nan 0.000 0.424 132 A N 0.304 123.075 122.820 -0.082 0.000 1.933 132 A HA -0.216 4.104 4.320 0.001 0.000 0.218 132 A C 1.918 179.431 177.584 -0.117 0.000 1.175 132 A CA 1.747 53.773 52.037 -0.018 0.000 0.628 132 A CB -0.421 18.649 19.000 0.117 0.000 0.814 132 A HN 0.422 nan 8.150 nan 0.000 0.444 133 K N -0.245 119.874 120.400 -0.469 0.000 2.026 133 K HA -0.123 4.197 4.320 0.001 0.000 0.208 133 K C 2.072 178.508 176.600 -0.274 0.000 1.048 133 K CA 1.646 57.514 56.287 -0.699 0.000 0.929 133 K CB -0.161 31.784 32.500 -0.925 0.000 0.713 133 K HN 0.318 nan 8.250 nan 0.000 0.439 134 K N 1.337 121.614 120.400 -0.205 0.000 2.103 134 K HA -0.144 4.177 4.320 0.001 0.000 0.207 134 K C 1.489 178.052 176.600 -0.061 0.000 1.048 134 K CA 1.461 57.681 56.287 -0.113 0.000 0.930 134 K CB 0.127 32.570 32.500 -0.094 0.000 0.716 134 K HN 0.184 nan 8.250 nan 0.000 0.444 135 E N 0.149 120.322 120.200 -0.045 0.000 2.489 135 E HA 0.008 4.358 4.350 0.001 0.000 0.193 135 E C -0.529 176.083 176.600 0.019 0.000 1.057 135 E CA 0.024 56.419 56.400 -0.009 0.000 0.866 135 E CB 0.269 29.968 29.700 -0.002 0.000 0.916 135 E HN 0.115 nan 8.360 nan 0.000 0.500 136 K N 0.962 121.381 120.400 0.032 0.000 3.148 136 K HA -0.194 4.126 4.320 0.001 0.000 0.267 136 K C -0.651 176.010 176.600 0.103 0.000 0.996 136 K CA 0.201 56.544 56.287 0.094 0.000 0.737 136 K CB -1.489 31.049 32.500 0.063 0.000 1.308 136 K HN 0.245 nan 8.250 nan 0.000 0.470 137 L N 1.044 122.338 121.223 0.118 0.000 2.331 137 L HA 0.126 4.466 4.340 0.001 0.000 0.278 137 L C 1.487 178.309 176.870 -0.081 0.000 1.106 137 L CA -0.365 54.498 54.840 0.037 0.000 0.824 137 L CB 0.667 42.742 42.059 0.027 0.000 1.142 137 L HN 0.377 nan 8.230 nan 0.000 0.443 138 N N 1.996 120.569 118.700 -0.212 0.000 2.057 138 N HA -0.352 4.389 4.740 0.001 0.000 0.158 138 N C 1.147 176.047 175.510 -1.016 0.000 0.489 138 N CA 2.619 55.272 53.050 -0.661 0.000 1.377 138 N CB -0.732 37.346 38.487 -0.682 0.000 1.348 138 N HN 0.816 nan 8.380 nan 0.000 0.413 139 I N -2.453 117.423 120.570 -1.158 0.000 2.614 139 I HA -0.048 4.122 4.170 0.001 0.000 0.258 139 I C 1.539 177.297 176.117 -0.598 0.000 1.189 139 I CA 1.381 62.141 61.300 -0.900 0.000 1.462 139 I CB -0.657 36.782 38.000 -0.936 0.000 1.092 139 I HN 0.371 nan 8.210 nan 0.000 0.442 140 W N 2.879 124.067 121.300 -0.188 0.000 3.377 140 W HA 0.181 4.841 4.660 0.001 0.000 0.277 140 W C 1.586 178.070 176.519 -0.059 0.000 1.311 140 W CA -0.214 57.074 57.345 -0.095 0.000 1.703 140 W CB -0.177 29.228 29.460 -0.090 0.000 1.095 140 W HN 0.196 nan 8.180 nan 0.000 0.715 141 S N 0.000 115.750 115.700 0.084 0.000 2.498 141 S HA 0.000 4.470 4.470 0.001 0.000 0.327 141 S CA 0.000 58.257 58.200 0.095 0.000 1.107 141 S CB 0.000 63.248 63.200 0.080 0.000 0.593 141 S HN 0.000 nan 8.310 nan 0.000 0.517