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 3lgh_1_B DATA FIRST_RESID 9 DATA SEQUENCE SIIRFSVSLQ QNLLDELDNR IIKNGYSSRS ELVRDMIREK LVEDNWAEDN DATA SEQUENCE PNDESKIAVL VVIYDHHQRE LNQRMIDIQH ASGTHVLCTT HIHMDEHNCL DATA SEQUENCE ETIILQGNSF EIQRLQLEIG GLRGVKFAKL TKASSFEYN 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 9 S HA 0.000 nan 4.470 nan 0.000 0.327 9 S C 0.000 174.625 174.600 0.041 0.000 1.055 9 S CA 0.000 58.223 58.200 0.039 0.000 1.107 9 S CB 0.000 63.222 63.200 0.037 0.000 0.593 10 I N 1.078 121.678 120.570 0.050 0.000 8.603 10 I HA -0.165 3.996 4.170 -0.015 0.000 0.126 10 I C -1.403 174.751 176.117 0.062 0.000 1.853 10 I CA 0.377 61.711 61.300 0.057 0.000 2.050 10 I CB -0.445 37.583 38.000 0.046 0.000 3.850 10 I HN 0.470 nan 8.210 nan 0.000 0.173 11 I N 6.940 127.562 120.570 0.087 0.000 2.468 11 I HA 0.371 4.532 4.170 -0.015 0.000 0.284 11 I C 0.577 176.799 176.117 0.174 0.000 1.038 11 I CA -0.324 61.038 61.300 0.104 0.000 1.083 11 I CB 1.639 39.687 38.000 0.080 0.000 1.223 11 I HN 0.518 nan 8.210 nan 0.000 0.443 12 R N 5.814 126.393 120.500 0.130 0.000 2.594 12 R HA 0.533 4.864 4.340 -0.015 0.000 0.272 12 R C -0.733 175.707 176.300 0.234 0.000 1.074 12 R CA 0.199 56.369 56.100 0.117 0.000 1.105 12 R CB 0.833 31.158 30.300 0.042 0.000 1.008 12 R HN 0.528 nan 8.270 nan 0.000 0.472 13 F N -2.357 117.591 119.950 -0.003 0.000 2.817 13 F HA 0.517 5.035 4.527 -0.015 0.000 0.317 13 F C -1.306 174.491 175.800 -0.007 0.000 1.168 13 F CA -1.095 56.902 58.000 -0.005 0.000 0.911 13 F CB 1.360 40.356 39.000 -0.006 0.000 1.337 13 F HN 0.221 nan 8.300 nan 0.000 0.464 14 S N 0.679 116.374 115.700 -0.008 0.000 2.578 14 S HA 0.836 5.297 4.470 -0.015 0.000 0.301 14 S C -1.304 173.261 174.600 -0.059 0.000 1.091 14 S CA -0.689 57.443 58.200 -0.114 0.000 1.032 14 S CB 1.988 65.180 63.200 -0.014 0.000 1.064 14 S HN 0.581 nan 8.310 nan 0.000 0.508 15 V N 2.423 122.268 119.914 -0.115 0.000 2.577 15 V HA 0.453 4.564 4.120 -0.015 0.000 0.303 15 V C -0.452 175.623 176.094 -0.032 0.000 1.042 15 V CA -0.672 61.599 62.300 -0.047 0.000 0.872 15 V CB 2.049 33.816 31.823 -0.093 0.000 0.998 15 V HN 0.877 nan 8.190 nan 0.000 0.423 16 S N 5.174 120.872 115.700 -0.003 0.000 2.508 16 S HA 0.864 5.325 4.470 -0.015 0.000 0.284 16 S C -0.663 173.934 174.600 -0.005 0.000 1.192 16 S CA -0.441 57.757 58.200 -0.005 0.000 1.070 16 S CB 1.346 64.549 63.200 0.005 0.000 1.004 16 S HN 0.546 nan 8.310 nan 0.000 0.493 17 L N 2.253 123.470 121.223 -0.010 0.000 2.643 17 L HA 0.280 4.611 4.340 -0.015 0.000 0.257 17 L C -1.139 175.726 176.870 -0.010 0.000 0.922 17 L CA -0.383 54.450 54.840 -0.010 0.000 0.909 17 L CB 1.858 43.906 42.059 -0.019 0.000 1.424 17 L HN 0.518 nan 8.230 nan 0.000 0.422 18 Q N 2.273 122.069 119.800 -0.007 0.000 2.304 18 Q HA -0.065 4.266 4.340 -0.015 0.000 0.301 18 Q C 0.476 176.470 176.000 -0.009 0.000 1.063 18 Q CA 0.268 56.067 55.803 -0.007 0.000 0.947 18 Q CB 1.045 29.780 28.738 -0.005 0.000 1.201 18 Q HN 0.651 nan 8.270 nan 0.000 0.389 19 Q N 3.834 123.628 119.800 -0.009 0.000 2.062 19 Q HA -0.274 4.057 4.340 -0.015 0.000 0.209 19 Q C 1.562 177.557 176.000 -0.009 0.000 0.996 19 Q CA 2.593 58.391 55.803 -0.010 0.000 0.859 19 Q CB -0.203 28.530 28.738 -0.008 0.000 0.920 19 Q HN 0.839 nan 8.270 nan 0.000 0.415 20 N N -0.408 118.288 118.700 -0.007 0.000 2.223 20 N HA -0.197 4.534 4.740 -0.015 0.000 0.185 20 N C 1.826 177.332 175.510 -0.007 0.000 1.016 20 N CA 1.474 54.520 53.050 -0.006 0.000 0.863 20 N CB -0.401 38.084 38.487 -0.004 0.000 0.983 20 N HN 0.370 nan 8.380 nan 0.000 0.429 21 L N 0.607 121.826 121.223 -0.008 0.000 2.093 21 L HA 0.001 4.332 4.340 -0.015 0.000 0.208 21 L C 2.435 179.297 176.870 -0.013 0.000 1.085 21 L CA 0.884 55.718 54.840 -0.009 0.000 0.755 21 L CB -0.659 41.395 42.059 -0.008 0.000 0.904 21 L HN 0.163 nan 8.230 nan 0.000 0.435 22 L N -0.544 120.669 121.223 -0.016 0.000 2.083 22 L HA -0.185 4.146 4.340 -0.015 0.000 0.209 22 L C 1.933 178.792 176.870 -0.019 0.000 1.083 22 L CA 1.779 56.606 54.840 -0.022 0.000 0.752 22 L CB -0.856 41.188 42.059 -0.025 0.000 0.899 22 L HN 0.304 nan 8.230 nan 0.000 0.433 23 D N -0.299 120.093 120.400 -0.013 0.000 2.097 23 D HA -0.204 4.427 4.640 -0.015 0.000 0.195 23 D C 2.070 178.365 176.300 -0.008 0.000 0.989 23 D CA 1.521 55.515 54.000 -0.010 0.000 0.827 23 D CB -0.153 40.643 40.800 -0.007 0.000 0.966 23 D HN 0.455 nan 8.370 nan 0.000 0.456 24 E N -0.063 120.132 120.200 -0.007 0.000 2.097 24 E HA -0.175 4.166 4.350 -0.015 0.000 0.196 24 E C 2.059 178.655 176.600 -0.008 0.000 1.000 24 E CA 0.547 56.944 56.400 -0.005 0.000 0.804 24 E CB -0.130 29.568 29.700 -0.004 0.000 0.740 24 E HN 0.124 nan 8.360 nan 0.000 0.454 25 L N 1.223 122.438 121.223 -0.014 0.000 2.027 25 L HA -0.178 4.153 4.340 -0.015 0.000 0.206 25 L C 1.521 178.377 176.870 -0.023 0.000 1.074 25 L CA 1.860 56.687 54.840 -0.022 0.000 0.745 25 L CB -0.263 41.777 42.059 -0.032 0.000 0.898 25 L HN -0.020 nan 8.230 nan 0.000 0.433 26 D N -0.137 120.250 120.400 -0.021 0.000 2.158 26 D HA -0.262 4.369 4.640 -0.015 0.000 0.197 26 D C 1.655 177.953 176.300 -0.004 0.000 0.995 26 D CA 1.421 55.411 54.000 -0.016 0.000 0.846 26 D CB -0.516 40.276 40.800 -0.014 0.000 0.941 26 D HN 0.521 nan 8.370 nan 0.000 0.456 27 N N 0.347 119.047 118.700 -0.001 0.000 2.551 27 N HA -0.065 4.666 4.740 -0.015 0.000 0.199 27 N C 1.049 176.568 175.510 0.014 0.000 1.277 27 N CA 0.043 53.098 53.050 0.007 0.000 0.870 27 N CB 0.173 38.663 38.487 0.006 0.000 1.028 27 N HN 0.026 nan 8.380 nan 0.000 0.452 28 R N -0.026 120.482 120.500 0.014 0.000 2.221 28 R HA 0.188 4.519 4.340 -0.015 0.000 0.195 28 R C 2.030 178.365 176.300 0.058 0.000 0.956 28 R CA -0.169 55.948 56.100 0.029 0.000 1.064 28 R CB -0.252 30.054 30.300 0.010 0.000 1.049 28 R HN 0.266 nan 8.270 nan 0.000 0.534 29 I N 1.036 121.631 120.570 0.042 0.000 2.091 29 I HA -0.370 3.791 4.170 -0.015 0.000 0.240 29 I C 2.365 178.563 176.117 0.134 0.000 1.046 29 I CA 1.695 63.044 61.300 0.082 0.000 1.306 29 I CB -0.361 37.667 38.000 0.046 0.000 1.018 29 I HN 0.058 nan 8.210 nan 0.000 0.404 30 I N 0.610 121.228 120.570 0.080 0.000 2.333 30 I HA -0.208 3.953 4.170 -0.015 0.000 0.246 30 I C 2.323 178.475 176.117 0.059 0.000 1.106 30 I CA 1.692 63.031 61.300 0.064 0.000 1.411 30 I CB -0.358 37.665 38.000 0.037 0.000 1.082 30 I HN 0.016 nan 8.210 nan 0.000 0.420 31 K N 0.487 120.921 120.400 0.056 0.000 2.103 31 K HA -0.135 4.176 4.320 -0.015 0.000 0.207 31 K C 1.569 178.206 176.600 0.061 0.000 1.048 31 K CA 1.679 57.994 56.287 0.046 0.000 0.930 31 K CB -0.300 32.223 32.500 0.039 0.000 0.716 31 K HN 0.292 nan 8.250 nan 0.000 0.444 32 N N -0.464 118.305 118.700 0.114 0.000 2.521 32 N HA 0.010 4.741 4.740 -0.015 0.000 0.188 32 N C 0.538 176.080 175.510 0.054 0.000 1.146 32 N CA 1.035 54.180 53.050 0.158 0.000 0.893 32 N CB 0.746 39.426 38.487 0.322 0.000 0.975 32 N HN 0.367 nan 8.380 nan 0.000 0.451 33 G N -0.884 107.927 108.800 0.019 0.000 2.132 33 G HA2 -0.276 3.675 3.960 -0.015 0.000 0.228 33 G HA3 -0.276 3.675 3.960 -0.015 0.000 0.228 33 G C -0.458 174.329 174.900 -0.189 0.000 1.000 33 G CA -0.196 44.840 45.100 -0.106 0.000 0.693 33 G HN 0.331 nan 8.290 nan 0.000 0.515 34 Y N -0.019 120.283 120.300 0.002 0.000 2.534 34 Y HA 0.540 5.081 4.550 -0.016 0.000 0.329 34 Y C 1.614 177.515 175.900 0.001 0.000 1.154 34 Y CA -0.078 58.023 58.100 0.003 0.000 1.192 34 Y CB 1.935 40.398 38.460 0.004 0.000 1.275 34 Y HN 0.134 nan 8.280 nan 0.000 0.491 35 S N -1.349 114.459 115.700 0.180 0.000 2.512 35 S HA 0.203 4.664 4.470 -0.015 0.000 0.216 35 S C -0.077 174.568 174.600 0.075 0.000 1.006 35 S CA 0.038 58.294 58.200 0.093 0.000 0.915 35 S CB 0.010 63.246 63.200 0.059 0.000 0.824 35 S HN 0.521 nan 8.310 nan 0.000 0.497 36 S N 0.242 115.995 115.700 0.088 0.000 2.596 36 S HA 0.550 5.011 4.470 -0.015 0.000 0.270 36 S C 0.143 174.743 174.600 -0.000 0.000 1.155 36 S CA -0.994 57.228 58.200 0.037 0.000 0.827 36 S CB 2.090 65.307 63.200 0.028 0.000 1.130 36 S HN 0.050 nan 8.310 nan 0.000 0.467 37 R N 0.787 121.270 120.500 -0.029 0.000 2.075 37 R HA -0.068 4.263 4.340 -0.015 0.000 0.232 37 R C 1.774 178.018 176.300 -0.094 0.000 1.126 37 R CA 2.010 58.070 56.100 -0.067 0.000 0.963 37 R CB -0.759 29.505 30.300 -0.059 0.000 0.858 37 R HN 0.770 nan 8.270 nan 0.000 0.435 38 S N 1.151 116.811 115.700 -0.066 0.000 2.359 38 S HA -0.171 4.290 4.470 -0.015 0.000 0.224 38 S C 1.647 176.207 174.600 -0.066 0.000 1.035 38 S CA 1.712 59.874 58.200 -0.064 0.000 1.018 38 S CB -0.274 62.904 63.200 -0.036 0.000 0.876 38 S HN 0.492 nan 8.310 nan 0.000 0.448 39 E N 0.782 120.955 120.200 -0.045 0.000 2.106 39 E HA -0.098 4.243 4.350 -0.015 0.000 0.192 39 E C 2.118 178.573 176.600 -0.241 0.000 0.984 39 E CA 0.803 57.194 56.400 -0.015 0.000 0.806 39 E CB -0.297 29.488 29.700 0.140 0.000 0.750 39 E HN 0.307 nan 8.360 nan 0.000 0.458 40 L N 0.860 121.787 121.223 -0.494 0.000 2.005 40 L HA -0.147 4.184 4.340 -0.015 0.000 0.207 40 L C 2.276 178.894 176.870 -0.419 0.000 1.072 40 L CA 1.435 55.737 54.840 -0.897 0.000 0.744 40 L CB -0.411 41.257 42.059 -0.651 0.000 0.895 40 L HN -0.084 nan 8.230 nan 0.000 0.433 41 V N 1.183 120.956 119.914 -0.235 0.000 2.343 41 V HA -0.276 3.835 4.120 -0.015 0.000 0.247 41 V C 2.881 178.934 176.094 -0.068 0.000 1.051 41 V CA 2.152 64.376 62.300 -0.127 0.000 1.036 41 V CB -0.945 30.818 31.823 -0.101 0.000 0.654 41 V HN 0.664 nan 8.190 nan 0.000 0.451 42 R N 0.008 120.477 120.500 -0.051 0.000 2.148 42 R HA -0.168 4.163 4.340 -0.015 0.000 0.227 42 R C 1.630 177.948 176.300 0.031 0.000 1.103 42 R CA 2.003 58.113 56.100 0.016 0.000 0.983 42 R CB -0.524 29.797 30.300 0.036 0.000 0.874 42 R HN 0.418 nan 8.270 nan 0.000 0.451 43 D N 0.864 121.261 120.400 -0.004 0.000 2.162 43 D HA -0.117 4.514 4.640 -0.015 0.000 0.203 43 D C 1.934 178.254 176.300 0.032 0.000 0.967 43 D CA 1.066 55.091 54.000 0.042 0.000 0.840 43 D CB -0.121 40.737 40.800 0.097 0.000 0.972 43 D HN 0.288 nan 8.370 nan 0.000 0.482 44 M N 0.385 119.975 119.600 -0.016 0.000 2.108 44 M HA -0.168 4.303 4.480 -0.015 0.000 0.261 44 M C 1.901 178.220 176.300 0.031 0.000 1.066 44 M CA 1.414 56.714 55.300 0.000 0.000 1.107 44 M CB -0.037 32.545 32.600 -0.031 0.000 1.356 44 M HN -0.079 nan 8.290 nan 0.000 0.406 45 I N -0.462 120.131 120.570 0.039 0.000 2.353 45 I HA -0.261 3.900 4.170 -0.015 0.000 0.248 45 I C 2.665 178.835 176.117 0.088 0.000 1.119 45 I CA 1.027 62.362 61.300 0.058 0.000 1.417 45 I CB -0.536 37.506 38.000 0.070 0.000 1.078 45 I HN 0.377 nan 8.210 nan 0.000 0.421 46 R N 1.154 121.720 120.500 0.109 0.000 2.083 46 R HA -0.237 4.094 4.340 -0.015 0.000 0.237 46 R C 2.283 178.680 176.300 0.161 0.000 1.137 46 R CA 1.894 58.094 56.100 0.166 0.000 0.951 46 R CB -0.234 30.152 30.300 0.142 0.000 0.851 46 R HN 0.335 nan 8.270 nan 0.000 0.434 47 E N 0.014 120.276 120.200 0.103 0.000 2.110 47 E HA -0.208 4.133 4.350 -0.015 0.000 0.193 47 E C 1.614 178.263 176.600 0.082 0.000 0.988 47 E CA 1.237 57.683 56.400 0.076 0.000 0.804 47 E CB 0.203 29.934 29.700 0.052 0.000 0.745 47 E HN 0.115 nan 8.360 nan 0.000 0.458 48 K N 0.325 120.772 120.400 0.080 0.000 2.062 48 K HA -0.006 4.305 4.320 -0.015 0.000 0.205 48 K C 2.054 178.712 176.600 0.097 0.000 1.051 48 K CA 0.621 56.951 56.287 0.072 0.000 0.941 48 K CB -0.213 32.316 32.500 0.049 0.000 0.719 48 K HN 0.119 nan 8.250 nan 0.000 0.440 49 L N -0.114 121.175 121.223 0.110 0.000 2.083 49 L HA -0.186 4.145 4.340 -0.015 0.000 0.209 49 L C 2.080 179.134 176.870 0.306 0.000 1.083 49 L CA 0.809 55.710 54.840 0.102 0.000 0.752 49 L CB -0.485 41.537 42.059 -0.061 0.000 0.899 49 L HN -0.033 nan 8.230 nan 0.000 0.433 50 V N 0.165 120.319 119.914 0.401 0.000 2.237 50 V HA -0.322 3.789 4.120 -0.015 0.000 0.245 50 V C 2.511 178.792 176.094 0.311 0.000 1.046 50 V CA 2.169 64.705 62.300 0.394 0.000 1.007 50 V CB -0.498 31.427 31.823 0.170 0.000 0.638 50 V HN 0.549 nan 8.190 nan 0.000 0.445 51 E N 0.415 120.706 120.200 0.153 0.000 2.065 51 E HA -0.342 3.999 4.350 -0.015 0.000 0.201 51 E C 1.798 178.529 176.600 0.218 0.000 1.016 51 E CA 2.325 58.805 56.400 0.133 0.000 0.818 51 E CB -0.337 29.404 29.700 0.067 0.000 0.749 51 E HN 0.639 nan 8.360 nan 0.000 0.453 52 D N 0.042 120.546 120.400 0.174 0.000 2.133 52 D HA -0.198 4.433 4.640 -0.015 0.000 0.195 52 D C 1.710 178.118 176.300 0.181 0.000 0.997 52 D CA 1.246 55.334 54.000 0.146 0.000 0.840 52 D CB -0.366 40.486 40.800 0.087 0.000 0.947 52 D HN 0.262 nan 8.370 nan 0.000 0.452 53 N N -0.758 118.102 118.700 0.265 0.000 2.223 53 N HA -0.143 4.588 4.740 -0.015 0.000 0.185 53 N C 1.255 176.898 175.510 0.222 0.000 1.016 53 N CA 0.865 54.075 53.050 0.266 0.000 0.863 53 N CB -0.044 38.709 38.487 0.443 0.000 0.983 53 N HN 0.256 nan 8.380 nan 0.000 0.429 54 W N 0.839 122.198 121.300 0.098 0.000 2.576 54 W HA 0.318 4.967 4.660 -0.019 0.000 0.270 54 W C 1.911 178.477 176.519 0.078 0.000 1.255 54 W CA 0.210 57.605 57.345 0.083 0.000 1.314 54 W CB -0.331 29.173 29.460 0.075 0.000 1.101 54 W HN 0.027 nan 8.180 nan 0.000 0.595 55 A N 0.477 123.456 122.820 0.265 0.000 2.346 55 A HA 0.129 4.440 4.320 -0.015 0.000 0.242 55 A C 0.125 177.774 177.584 0.109 0.000 1.323 55 A CA 0.210 52.350 52.037 0.171 0.000 0.940 55 A CB -0.977 18.104 19.000 0.136 0.000 0.943 55 A HN 0.236 nan 8.150 nan 0.000 0.501 56 E N 0.634 120.887 120.200 0.088 0.000 2.199 56 E HA 0.305 4.646 4.350 -0.015 0.000 0.265 56 E C -1.540 175.064 176.600 0.006 0.000 0.882 56 E CA -0.762 55.660 56.400 0.036 0.000 0.759 56 E CB 0.862 30.577 29.700 0.025 0.000 1.148 56 E HN 0.121 nan 8.360 nan 0.000 0.412 57 D N 4.343 124.736 120.400 -0.012 0.000 2.470 57 D HA 0.153 4.784 4.640 -0.015 0.000 0.226 57 D C -0.906 175.363 176.300 -0.051 0.000 1.196 57 D CA 0.030 54.003 54.000 -0.044 0.000 0.979 57 D CB 0.147 40.909 40.800 -0.063 0.000 1.059 57 D HN 0.280 nan 8.370 nan 0.000 0.515 58 N N 2.793 121.461 118.700 -0.053 0.000 2.800 58 N HA 0.159 4.890 4.740 -0.015 0.000 0.240 58 N C -1.705 173.773 175.510 -0.053 0.000 1.096 58 N CA -1.254 51.764 53.050 -0.052 0.000 0.877 58 N CB 1.771 40.226 38.487 -0.053 0.000 1.138 58 N HN 0.017 nan 8.380 nan 0.000 0.509 59 P HA -0.110 nan 4.420 nan 0.000 0.217 59 P C -0.148 177.136 177.300 -0.028 0.000 1.151 59 P CA 1.329 64.393 63.100 -0.059 0.000 0.849 59 P CB 0.355 32.014 31.700 -0.068 0.000 0.787 60 N N 0.318 119.003 118.700 -0.025 0.000 3.012 60 N HA 0.091 4.822 4.740 -0.015 0.000 0.270 60 N C -0.872 174.629 175.510 -0.016 0.000 1.469 60 N CA -0.108 52.935 53.050 -0.012 0.000 0.928 60 N CB 0.382 38.865 38.487 -0.007 0.000 1.219 60 N HN -0.001 nan 8.380 nan 0.000 0.492 61 D N 1.118 121.504 120.400 -0.024 0.000 2.378 61 D HA 0.114 4.745 4.640 -0.015 0.000 0.265 61 D C 0.425 176.702 176.300 -0.039 0.000 1.229 61 D CA -0.271 53.706 54.000 -0.039 0.000 0.914 61 D CB 0.686 41.445 40.800 -0.069 0.000 1.140 61 D HN 0.098 nan 8.370 nan 0.000 0.516 62 E N 0.758 120.955 120.200 -0.005 0.000 2.476 62 E HA 0.056 4.397 4.350 -0.015 0.000 0.191 62 E C 0.855 177.469 176.600 0.025 0.000 1.064 62 E CA 0.074 56.488 56.400 0.023 0.000 0.866 62 E CB 0.320 30.058 29.700 0.064 0.000 0.952 62 E HN 0.213 nan 8.360 nan 0.000 0.492 63 S N 0.696 116.397 115.700 0.001 0.000 2.562 63 S HA 0.035 4.496 4.470 -0.015 0.000 0.221 63 S C 0.773 175.395 174.600 0.036 0.000 0.975 63 S CA 0.183 58.397 58.200 0.025 0.000 0.918 63 S CB 0.229 63.445 63.200 0.026 0.000 0.772 63 S HN 0.166 nan 8.310 nan 0.000 0.531 64 K N 1.886 122.270 120.400 -0.027 0.000 2.298 64 K HA 0.263 4.574 4.320 -0.015 0.000 0.280 64 K C -0.501 176.169 176.600 0.117 0.000 1.032 64 K CA 0.122 56.390 56.287 -0.032 0.000 0.958 64 K CB 0.553 32.811 32.500 -0.404 0.000 0.978 64 K HN 0.123 nan 8.250 nan 0.000 0.472 65 I N 1.909 122.622 120.570 0.237 0.000 2.441 65 I HA 0.495 4.656 4.170 -0.015 0.000 0.295 65 I C -0.080 176.223 176.117 0.310 0.000 0.994 65 I CA -0.616 60.807 61.300 0.205 0.000 1.144 65 I CB 1.346 39.389 38.000 0.070 0.000 1.314 65 I HN 0.671 nan 8.210 nan 0.000 0.445 66 A N 5.560 128.507 122.820 0.211 0.000 2.587 66 A HA 0.796 5.107 4.320 -0.015 0.000 0.293 66 A C -1.422 176.190 177.584 0.046 0.000 1.087 66 A CA -0.520 51.590 52.037 0.122 0.000 0.692 66 A CB 1.976 21.066 19.000 0.149 0.000 1.291 66 A HN 0.350 nan 8.150 nan 0.000 0.407 67 V N 1.721 121.633 119.914 -0.003 0.000 2.409 67 V HA 0.467 4.578 4.120 -0.015 0.000 0.291 67 V C -0.796 175.288 176.094 -0.016 0.000 1.020 67 V CA -0.430 61.867 62.300 -0.005 0.000 0.848 67 V CB 1.225 33.042 31.823 -0.009 0.000 0.990 67 V HN 0.795 nan 8.190 nan 0.000 0.430 68 L N 7.053 128.272 121.223 -0.006 0.000 2.264 68 L HA 0.633 4.964 4.340 -0.015 0.000 0.289 68 L C -0.357 176.521 176.870 0.013 0.000 1.044 68 L CA 0.233 55.065 54.840 -0.014 0.000 0.807 68 L CB 1.509 43.557 42.059 -0.019 0.000 1.192 68 L HN 0.442 nan 8.230 nan 0.000 0.425 69 V N 6.099 126.034 119.914 0.036 0.000 2.398 69 V HA 0.606 4.717 4.120 -0.015 0.000 0.286 69 V C -0.368 175.815 176.094 0.148 0.000 1.026 69 V CA -0.565 61.798 62.300 0.105 0.000 0.868 69 V CB 1.730 33.661 31.823 0.179 0.000 0.982 69 V HN 0.551 nan 8.190 nan 0.000 0.443 70 V N 6.258 126.270 119.914 0.164 0.000 2.709 70 V HA 0.552 4.663 4.120 -0.015 0.000 0.308 70 V C -0.484 175.756 176.094 0.245 0.000 1.062 70 V CA -0.462 61.961 62.300 0.205 0.000 0.901 70 V CB 2.193 34.107 31.823 0.152 0.000 1.003 70 V HN 0.686 nan 8.190 nan 0.000 0.425 71 I N 5.660 126.411 120.570 0.302 0.000 2.406 71 I HA 0.649 4.810 4.170 -0.015 0.000 0.290 71 I C -0.896 175.377 176.117 0.259 0.000 0.999 71 I CA -0.602 60.808 61.300 0.182 0.000 1.124 71 I CB 1.591 39.657 38.000 0.109 0.000 1.289 71 I HN 0.821 nan 8.210 nan 0.000 0.441 72 Y N 2.952 123.288 120.300 0.060 0.000 2.670 72 Y HA 0.549 5.090 4.550 -0.016 0.000 0.334 72 Y C -1.404 174.555 175.900 0.098 0.000 1.185 72 Y CA -1.399 56.746 58.100 0.075 0.000 1.053 72 Y CB 1.043 39.542 38.460 0.066 0.000 1.298 72 Y HN 0.340 nan 8.280 nan 0.000 0.459 73 D N 1.426 121.951 120.400 0.208 0.000 2.317 73 D HA 0.083 4.714 4.640 -0.015 0.000 0.234 73 D C 0.839 177.250 176.300 0.186 0.000 1.112 73 D CA -0.123 53.958 54.000 0.136 0.000 0.840 73 D CB 0.509 41.420 40.800 0.186 0.000 1.078 73 D HN 0.894 nan 8.370 nan 0.000 0.486 74 H N 3.702 122.785 119.070 0.020 0.000 2.559 74 H HA -0.051 4.496 4.556 -0.015 0.000 0.273 74 H C 0.422 175.732 175.328 -0.031 0.000 1.000 74 H CA 0.667 56.748 56.048 0.054 0.000 1.195 74 H CB 0.142 29.866 29.762 -0.063 0.000 1.368 74 H HN 0.499 nan 8.280 nan 0.000 0.592 75 H N 0.586 119.411 119.070 -0.407 0.000 2.495 75 H HA -0.031 4.517 4.556 -0.014 0.000 0.287 75 H C 0.605 175.921 175.328 -0.020 0.000 1.033 75 H CA 0.600 56.508 56.048 -0.233 0.000 1.307 75 H CB 0.154 29.794 29.762 -0.203 0.000 1.401 75 H HN 0.381 nan 8.280 nan 0.000 0.555 76 Q N 2.251 122.133 119.800 0.137 0.000 2.286 76 Q HA 0.024 4.355 4.340 -0.015 0.000 0.265 76 Q C -0.178 175.884 176.000 0.103 0.000 1.080 76 Q CA -0.220 55.655 55.803 0.120 0.000 0.906 76 Q CB 0.226 29.040 28.738 0.126 0.000 1.227 76 Q HN 0.043 nan 8.270 nan 0.000 0.409 77 R N 3.587 124.136 120.500 0.082 0.000 2.623 77 R HA -0.039 4.292 4.340 -0.015 0.000 0.271 77 R C 0.260 176.591 176.300 0.052 0.000 1.043 77 R CA 0.703 56.844 56.100 0.068 0.000 1.083 77 R CB 0.045 30.378 30.300 0.056 0.000 0.974 77 R HN 0.974 nan 8.270 nan 0.000 0.436 78 E N -0.754 119.473 120.200 0.046 0.000 4.129 78 E HA -0.306 4.035 4.350 -0.015 0.000 0.360 78 E C 1.117 177.725 176.600 0.013 0.000 0.598 78 E CA 1.124 57.541 56.400 0.028 0.000 1.308 78 E CB -1.163 28.550 29.700 0.022 0.000 1.777 78 E HN 0.437 nan 8.360 nan 0.000 0.397 79 L N 2.173 123.405 121.223 0.015 0.000 1.989 79 L HA -0.164 4.167 4.340 -0.015 0.000 0.211 79 L C 1.965 178.777 176.870 -0.097 0.000 1.071 79 L CA 2.809 57.630 54.840 -0.032 0.000 0.749 79 L CB -0.759 41.293 42.059 -0.012 0.000 0.890 79 L HN 0.362 nan 8.230 nan 0.000 0.431 80 N N -0.925 117.730 118.700 -0.074 0.000 2.061 80 N HA -0.303 4.427 4.740 -0.015 0.000 0.193 80 N C 1.971 177.445 175.510 -0.061 0.000 1.030 80 N CA 1.773 54.765 53.050 -0.096 0.000 0.856 80 N CB -0.045 38.464 38.487 0.037 0.000 1.023 80 N HN 0.517 nan 8.380 nan 0.000 0.424 81 Q N 1.157 120.946 119.800 -0.019 0.000 2.124 81 Q HA -0.020 4.311 4.340 -0.015 0.000 0.202 81 Q C 2.078 178.066 176.000 -0.020 0.000 0.977 81 Q CA 1.355 57.154 55.803 -0.007 0.000 0.850 81 Q CB -0.081 28.665 28.738 0.014 0.000 0.901 81 Q HN 0.328 nan 8.270 nan 0.000 0.429 82 R N -0.746 119.735 120.500 -0.032 0.000 2.083 82 R HA -0.146 4.185 4.340 -0.015 0.000 0.237 82 R C 2.379 178.642 176.300 -0.063 0.000 1.137 82 R CA 1.944 58.021 56.100 -0.038 0.000 0.951 82 R CB -0.361 29.916 30.300 -0.039 0.000 0.851 82 R HN 0.375 nan 8.270 nan 0.000 0.434 83 M N 0.120 119.659 119.600 -0.102 0.000 2.086 83 M HA -0.179 4.292 4.480 -0.015 0.000 0.261 83 M C 2.234 178.461 176.300 -0.121 0.000 1.067 83 M CA 1.454 56.678 55.300 -0.126 0.000 1.116 83 M CB -0.287 32.198 32.600 -0.192 0.000 1.348 83 M HN 0.104 nan 8.290 nan 0.000 0.407 84 I N 0.630 121.132 120.570 -0.113 0.000 2.163 84 I HA -0.312 3.849 4.170 -0.015 0.000 0.243 84 I C 1.875 177.913 176.117 -0.130 0.000 1.085 84 I CA 1.801 63.007 61.300 -0.158 0.000 1.347 84 I CB -1.420 36.538 38.000 -0.069 0.000 1.044 84 I HN 0.305 nan 8.210 nan 0.000 0.408 85 D N 0.820 121.213 120.400 -0.011 0.000 2.117 85 D HA -0.119 4.512 4.640 -0.015 0.000 0.197 85 D C 2.328 178.643 176.300 0.025 0.000 0.987 85 D CA 1.043 55.078 54.000 0.057 0.000 0.829 85 D CB -0.222 40.602 40.800 0.040 0.000 0.961 85 D HN 0.315 nan 8.370 nan 0.000 0.460 86 I N 0.780 121.335 120.570 -0.025 0.000 2.208 86 I HA -0.264 3.897 4.170 -0.015 0.000 0.245 86 I C 2.536 178.627 176.117 -0.043 0.000 1.097 86 I CA 1.053 62.333 61.300 -0.034 0.000 1.363 86 I CB -0.117 37.852 38.000 -0.053 0.000 1.051 86 I HN 0.002 nan 8.210 nan 0.000 0.413 87 Q N 0.556 120.306 119.800 -0.083 0.000 2.083 87 Q HA -0.223 4.108 4.340 -0.015 0.000 0.198 87 Q C 2.066 178.029 176.000 -0.062 0.000 0.969 87 Q CA 1.783 57.525 55.803 -0.102 0.000 0.838 87 Q CB -0.289 28.351 28.738 -0.164 0.000 0.900 87 Q HN 0.605 nan 8.270 nan 0.000 0.436 88 H N -0.471 118.582 119.070 -0.028 0.000 2.387 88 H HA -0.067 4.478 4.556 -0.018 0.000 0.299 88 H C 1.314 176.622 175.328 -0.033 0.000 1.099 88 H CA 1.092 57.125 56.048 -0.026 0.000 1.315 88 H CB 0.195 29.949 29.762 -0.014 0.000 1.380 88 H HN 0.370 nan 8.280 nan 0.000 0.513 89 A N 0.295 123.171 122.820 0.093 0.000 2.327 89 A HA 0.044 4.355 4.320 -0.015 0.000 0.228 89 A C 1.842 179.431 177.584 0.007 0.000 1.275 89 A CA 0.581 52.641 52.037 0.038 0.000 0.875 89 A CB -0.182 18.835 19.000 0.028 0.000 0.925 89 A HN 0.477 nan 8.150 nan 0.000 0.493 90 S N -2.732 112.964 115.700 -0.008 0.000 2.506 90 S HA 0.399 4.860 4.470 -0.015 0.000 0.219 90 S C 1.549 176.124 174.600 -0.042 0.000 1.031 90 S CA 1.110 59.290 58.200 -0.033 0.000 0.911 90 S CB -0.016 63.155 63.200 -0.049 0.000 0.812 90 S HN 1.703 nan 8.310 nan 0.000 0.497 91 G N 0.989 109.750 108.800 -0.064 0.000 2.225 91 G HA2 -0.246 3.705 3.960 -0.015 0.000 0.254 91 G HA3 -0.246 3.705 3.960 -0.015 0.000 0.254 91 G C 0.254 175.022 174.900 -0.220 0.000 0.988 91 G CA 0.355 45.386 45.100 -0.115 0.000 0.625 91 G HN 0.691 nan 8.290 nan 0.000 0.527 92 T N 2.369 116.829 114.554 -0.157 0.000 2.898 92 T HA 0.501 4.842 4.350 -0.015 0.000 0.301 92 T C -0.092 174.477 174.700 -0.218 0.000 1.049 92 T CA 0.028 62.046 62.100 -0.137 0.000 1.095 92 T CB 0.797 69.640 68.868 -0.042 0.000 0.976 92 T HN 0.300 nan 8.240 nan 0.000 0.539 93 H N 1.122 120.211 119.070 0.032 0.000 2.504 93 H HA 0.363 4.921 4.556 0.003 0.000 0.322 93 H C -0.458 174.884 175.328 0.023 0.000 1.055 93 H CA -0.454 55.613 56.048 0.032 0.000 1.231 93 H CB 1.029 30.809 29.762 0.030 0.000 1.417 93 H HN 0.247 nan 8.280 nan 0.000 0.472 94 V N 5.677 125.670 119.914 0.132 0.000 2.488 94 V HA 0.007 4.118 4.120 -0.015 0.000 0.277 94 V C 1.614 177.752 176.094 0.075 0.000 1.046 94 V CA -0.065 62.279 62.300 0.074 0.000 0.986 94 V CB 0.946 32.788 31.823 0.031 0.000 0.989 94 V HN 0.702 nan 8.190 nan 0.000 0.475 95 L N 3.309 124.564 121.223 0.053 0.000 2.354 95 L HA 0.281 4.612 4.340 -0.015 0.000 0.212 95 L C 0.736 177.620 176.870 0.023 0.000 1.091 95 L CA 0.746 55.606 54.840 0.034 0.000 0.828 95 L CB 0.444 42.517 42.059 0.023 0.000 0.973 95 L HN 0.742 nan 8.230 nan 0.000 0.461 96 C N -0.295 119.019 119.300 0.023 0.000 3.268 96 C HA 0.456 4.907 4.460 -0.015 0.000 0.374 96 C C -0.798 174.203 174.990 0.019 0.000 1.126 96 C CA -0.514 58.515 59.018 0.018 0.000 1.162 96 C CB 1.226 28.972 27.740 0.010 0.000 1.503 96 C HN 0.417 nan 8.230 nan 0.000 0.538 97 T N 1.668 116.235 114.554 0.022 0.000 2.971 97 T HA 0.732 5.073 4.350 -0.015 0.000 0.304 97 T C -0.682 174.038 174.700 0.034 0.000 1.038 97 T CA -0.308 61.809 62.100 0.029 0.000 1.007 97 T CB 1.572 70.465 68.868 0.041 0.000 1.055 97 T HN 0.807 nan 8.240 nan 0.000 0.451 98 T N 2.633 117.203 114.554 0.027 0.000 2.859 98 T HA 0.511 4.852 4.350 -0.015 0.000 0.281 98 T C -0.928 173.794 174.700 0.037 0.000 1.005 98 T CA -0.533 61.582 62.100 0.025 0.000 1.025 98 T CB 0.869 69.737 68.868 0.001 0.000 0.977 98 T HN 0.870 nan 8.240 nan 0.000 0.458 99 H N 2.180 121.198 119.070 -0.088 0.000 2.547 99 H HA 0.554 5.100 4.556 -0.017 0.000 0.342 99 H C -1.093 174.064 175.328 -0.284 0.000 1.048 99 H CA -1.022 54.934 56.048 -0.153 0.000 1.204 99 H CB 0.541 30.208 29.762 -0.158 0.000 1.493 99 H HN 0.311 nan 8.280 nan 0.000 0.511 100 I N 5.584 125.964 120.570 -0.317 0.000 2.355 100 I HA 0.102 4.263 4.170 -0.015 0.000 0.288 100 I C -0.158 175.802 176.117 -0.261 0.000 0.999 100 I CA -0.731 60.431 61.300 -0.231 0.000 1.163 100 I CB 1.027 38.934 38.000 -0.154 0.000 1.316 100 I HN 0.755 nan 8.210 nan 0.000 0.454 101 H N 7.276 126.419 119.070 0.121 0.000 3.291 101 H HA 0.216 4.764 4.556 -0.014 0.000 0.256 101 H C 0.925 176.246 175.328 -0.012 0.000 1.315 101 H CA 0.021 56.099 56.048 0.049 0.000 1.521 101 H CB 0.584 30.355 29.762 0.014 0.000 1.621 101 H HN 0.570 nan 8.280 nan 0.000 0.498 102 M N 1.437 121.056 119.600 0.032 0.000 2.077 102 M HA -0.131 4.340 4.480 -0.015 0.000 0.261 102 M C 0.275 176.594 176.300 0.032 0.000 1.070 102 M CA 1.766 57.068 55.300 0.004 0.000 1.125 102 M CB 0.129 32.708 32.600 -0.035 0.000 1.339 102 M HN 0.551 nan 8.290 nan 0.000 0.409 103 D N -3.011 117.418 120.400 0.049 0.000 3.103 103 D HA 0.077 4.708 4.640 -0.015 0.000 0.337 103 D C 0.183 176.527 176.300 0.072 0.000 1.356 103 D CA -0.672 53.361 54.000 0.056 0.000 0.951 103 D CB 0.234 41.067 40.800 0.056 0.000 1.438 103 D HN 0.024 nan 8.370 nan 0.000 0.562 104 E N -1.473 118.765 120.200 0.062 0.000 2.110 104 E HA -0.184 4.157 4.350 -0.015 0.000 0.193 104 E C 0.389 176.949 176.600 -0.068 0.000 0.988 104 E CA 1.033 57.451 56.400 0.030 0.000 0.804 104 E CB 0.004 29.689 29.700 -0.025 0.000 0.745 104 E HN 0.374 nan 8.360 nan 0.000 0.458 105 H N -0.380 118.779 119.070 0.149 0.000 2.469 105 H HA 0.319 4.866 4.556 -0.015 0.000 0.286 105 H C -0.548 174.810 175.328 0.049 0.000 1.106 105 H CA -0.122 55.996 56.048 0.116 0.000 1.055 105 H CB 0.168 29.981 29.762 0.086 0.000 1.618 105 H HN 0.018 nan 8.280 nan 0.000 0.559 106 N N 0.871 119.630 118.700 0.098 0.000 2.503 106 N HA 0.133 4.864 4.740 -0.015 0.000 0.287 106 N C -1.203 174.253 175.510 -0.091 0.000 1.096 106 N CA -0.205 52.841 53.050 -0.007 0.000 0.936 106 N CB 2.114 40.601 38.487 0.001 0.000 1.570 106 N HN 0.050 nan 8.380 nan 0.000 0.504 107 C N 1.894 121.009 119.300 -0.310 0.000 2.456 107 C HA 0.615 5.066 4.460 -0.015 0.000 0.325 107 C C 0.288 174.985 174.990 -0.488 0.000 1.217 107 C CA -0.756 57.971 59.018 -0.484 0.000 1.687 107 C CB 0.965 28.237 27.740 -0.781 0.000 2.270 107 C HN 0.658 nan 8.230 nan 0.000 0.499 108 L N 2.797 123.756 121.223 -0.440 0.000 2.322 108 L HA 0.600 4.931 4.340 -0.015 0.000 0.281 108 L C -0.406 176.276 176.870 -0.313 0.000 1.014 108 L CA 0.224 54.904 54.840 -0.267 0.000 0.815 108 L CB 0.917 42.875 42.059 -0.168 0.000 1.247 108 L HN 0.710 nan 8.230 nan 0.000 0.421 109 E N 2.283 122.418 120.200 -0.107 0.000 2.222 109 E HA 0.395 4.736 4.350 -0.015 0.000 0.267 109 E C -1.127 175.476 176.600 0.006 0.000 0.884 109 E CA -0.698 55.676 56.400 -0.043 0.000 0.764 109 E CB 2.016 31.757 29.700 0.068 0.000 1.169 109 E HN 0.632 nan 8.360 nan 0.000 0.413 110 T N 0.527 115.080 114.554 -0.001 0.000 2.788 110 T HA 0.563 4.904 4.350 -0.015 0.000 0.296 110 T C -0.099 174.609 174.700 0.014 0.000 1.009 110 T CA -0.665 61.441 62.100 0.010 0.000 0.949 110 T CB 0.001 68.869 68.868 -0.000 0.000 0.946 110 T HN 0.281 nan 8.240 nan 0.000 0.453 111 I N 4.590 125.169 120.570 0.016 0.000 2.330 111 I HA 0.377 4.538 4.170 -0.015 0.000 0.289 111 I C 0.114 176.240 176.117 0.014 0.000 1.001 111 I CA -1.078 60.231 61.300 0.014 0.000 1.193 111 I CB 1.302 39.306 38.000 0.007 0.000 1.345 111 I HN 0.550 nan 8.210 nan 0.000 0.461 112 I N 7.342 127.921 120.570 0.017 0.000 2.396 112 I HA 0.283 4.444 4.170 -0.015 0.000 0.289 112 I C -0.296 175.842 176.117 0.036 0.000 1.056 112 I CA -0.154 61.159 61.300 0.021 0.000 1.365 112 I CB 0.568 38.575 38.000 0.013 0.000 1.407 112 I HN 0.370 nan 8.210 nan 0.000 0.509 113 L N 6.648 127.902 121.223 0.052 0.000 2.362 113 L HA 0.536 4.867 4.340 -0.015 0.000 0.271 113 L C -0.428 176.501 176.870 0.098 0.000 1.002 113 L CA -0.520 54.363 54.840 0.072 0.000 0.818 113 L CB 2.017 44.117 42.059 0.069 0.000 1.298 113 L HN 0.565 nan 8.230 nan 0.000 0.420 114 Q N 1.118 120.985 119.800 0.112 0.000 2.353 114 Q HA 0.786 5.117 4.340 -0.015 0.000 0.268 114 Q C -0.648 175.426 176.000 0.124 0.000 1.045 114 Q CA -0.390 55.484 55.803 0.120 0.000 0.811 114 Q CB 2.635 31.440 28.738 0.111 0.000 1.305 114 Q HN 0.833 nan 8.270 nan 0.000 0.447 115 G N 2.005 110.857 108.800 0.087 0.000 2.333 115 G HA2 0.068 4.019 3.960 -0.015 0.000 0.288 115 G HA3 0.068 4.019 3.960 -0.015 0.000 0.288 115 G C -1.718 173.181 174.900 -0.002 0.000 1.286 115 G CA -0.634 44.498 45.100 0.053 0.000 0.865 115 G HN 0.826 nan 8.290 nan 0.000 0.506 116 N N -1.205 117.492 118.700 -0.006 0.000 2.493 116 N HA 0.454 5.185 4.740 -0.015 0.000 0.275 116 N C 1.524 177.001 175.510 -0.054 0.000 1.186 116 N CA 0.575 53.593 53.050 -0.053 0.000 0.978 116 N CB 1.883 40.368 38.487 -0.003 0.000 1.184 116 N HN 0.817 nan 8.380 nan 0.000 0.487 117 S N 0.755 116.354 115.700 -0.169 0.000 2.382 117 S HA -0.214 4.247 4.470 -0.015 0.000 0.228 117 S C 1.524 176.237 174.600 0.187 0.000 1.027 117 S CA 0.555 58.681 58.200 -0.122 0.000 0.991 117 S CB -0.932 62.077 63.200 -0.318 0.000 0.823 117 S HN 0.632 nan 8.310 nan 0.000 0.469 118 F N 2.418 122.380 119.950 0.021 0.000 2.084 118 F HA -0.004 4.514 4.527 -0.016 0.000 0.296 118 F C 2.391 178.221 175.800 0.050 0.000 1.111 118 F CA 1.798 59.825 58.000 0.046 0.000 1.224 118 F CB -0.307 38.702 39.000 0.015 0.000 0.991 118 F HN 0.171 nan 8.300 nan 0.000 0.471 119 E N 0.610 120.792 120.200 -0.029 0.000 2.077 119 E HA -0.200 4.141 4.350 -0.015 0.000 0.193 119 E C 2.268 178.807 176.600 -0.102 0.000 0.989 119 E CA 1.707 58.023 56.400 -0.140 0.000 0.800 119 E CB -0.206 29.496 29.700 0.003 0.000 0.746 119 E HN 0.519 nan 8.360 nan 0.000 0.452 120 I N 0.873 121.454 120.570 0.017 0.000 2.179 120 I HA -0.310 3.851 4.170 -0.015 0.000 0.242 120 I C 2.451 178.595 176.117 0.045 0.000 1.088 120 I CA 1.267 62.616 61.300 0.081 0.000 1.357 120 I CB -0.209 37.940 38.000 0.247 0.000 1.051 120 I HN 0.129 nan 8.210 nan 0.000 0.409 121 Q N 0.153 119.992 119.800 0.064 0.000 2.079 121 Q HA -0.224 4.107 4.340 -0.015 0.000 0.200 121 Q C 2.348 178.286 176.000 -0.104 0.000 0.974 121 Q CA 1.373 57.180 55.803 0.007 0.000 0.840 121 Q CB -0.165 28.616 28.738 0.071 0.000 0.898 121 Q HN 0.330 nan 8.270 nan 0.000 0.430 122 R N 0.355 120.713 120.500 -0.237 0.000 2.091 122 R HA -0.196 4.135 4.340 -0.015 0.000 0.238 122 R C 2.164 178.365 176.300 -0.166 0.000 1.136 122 R CA 1.123 57.055 56.100 -0.280 0.000 0.959 122 R CB -0.256 29.740 30.300 -0.507 0.000 0.856 122 R HN 0.194 nan 8.270 nan 0.000 0.437 123 L N 1.103 122.246 121.223 -0.134 0.000 2.083 123 L HA -0.209 4.122 4.340 -0.015 0.000 0.209 123 L C 2.421 179.242 176.870 -0.082 0.000 1.083 123 L CA 1.806 56.591 54.840 -0.093 0.000 0.752 123 L CB -0.550 41.468 42.059 -0.070 0.000 0.899 123 L HN 0.290 nan 8.230 nan 0.000 0.433 124 Q N -0.656 119.097 119.800 -0.078 0.000 2.084 124 Q HA -0.215 4.116 4.340 -0.015 0.000 0.202 124 Q C 2.271 178.217 176.000 -0.091 0.000 0.978 124 Q CA 2.084 57.835 55.803 -0.085 0.000 0.844 124 Q CB -0.160 28.526 28.738 -0.086 0.000 0.898 124 Q HN 0.583 nan 8.270 nan 0.000 0.426 125 L N 0.375 121.546 121.223 -0.087 0.000 2.093 125 L HA -0.178 4.153 4.340 -0.015 0.000 0.208 125 L C 2.494 179.322 176.870 -0.070 0.000 1.085 125 L CA 1.476 56.270 54.840 -0.077 0.000 0.755 125 L CB -0.330 41.686 42.059 -0.072 0.000 0.904 125 L HN 0.251 nan 8.230 nan 0.000 0.435 126 E N 0.647 120.802 120.200 -0.074 0.000 2.015 126 E HA -0.206 4.135 4.350 -0.015 0.000 0.191 126 E C 2.218 178.781 176.600 -0.061 0.000 0.991 126 E CA 1.260 57.622 56.400 -0.063 0.000 0.802 126 E CB 0.008 29.668 29.700 -0.067 0.000 0.759 126 E HN 0.201 nan 8.360 nan 0.000 0.447 127 I N 1.109 121.636 120.570 -0.071 0.000 2.208 127 I HA -0.187 3.973 4.170 -0.015 0.000 0.245 127 I C 2.474 178.552 176.117 -0.065 0.000 1.097 127 I CA 1.726 62.983 61.300 -0.073 0.000 1.363 127 I CB -1.706 36.246 38.000 -0.081 0.000 1.051 127 I HN 0.363 nan 8.210 nan 0.000 0.413 128 G N 0.414 109.170 108.800 -0.073 0.000 2.448 128 G HA2 -0.164 3.787 3.960 -0.015 0.000 0.219 128 G HA3 -0.164 3.787 3.960 -0.015 0.000 0.219 128 G C 1.641 176.512 174.900 -0.048 0.000 1.127 128 G CA 0.803 45.859 45.100 -0.074 0.000 0.766 128 G HN 0.516 nan 8.290 nan 0.000 0.552 129 G N -0.074 108.700 108.800 -0.043 0.000 2.813 129 G HA2 0.263 4.214 3.960 -0.015 0.000 0.209 129 G HA3 0.263 4.214 3.960 -0.015 0.000 0.209 129 G C 0.657 175.545 174.900 -0.020 0.000 1.150 129 G CA -0.417 44.666 45.100 -0.029 0.000 0.785 129 G HN 0.375 nan 8.290 nan 0.000 0.535 130 L N 0.796 122.005 121.223 -0.023 0.000 2.426 130 L HA 0.288 4.619 4.340 -0.015 0.000 0.271 130 L C 1.050 177.921 176.870 0.002 0.000 1.169 130 L CA -0.789 54.040 54.840 -0.017 0.000 0.836 130 L CB 0.797 42.835 42.059 -0.035 0.000 1.112 130 L HN 0.045 nan 8.230 nan 0.000 0.465 131 R N 1.700 122.205 120.500 0.009 0.000 2.438 131 R HA 0.236 4.567 4.340 -0.015 0.000 0.287 131 R C 0.848 177.174 176.300 0.044 0.000 1.077 131 R CA 0.965 57.080 56.100 0.024 0.000 1.034 131 R CB 0.581 30.893 30.300 0.020 0.000 0.993 131 R HN 0.892 nan 8.270 nan 0.000 0.459 132 G N 2.459 111.298 108.800 0.064 0.000 2.284 132 G HA2 -0.275 3.676 3.960 -0.015 0.000 0.247 132 G HA3 -0.275 3.676 3.960 -0.015 0.000 0.247 132 G C -0.117 174.873 174.900 0.150 0.000 1.012 132 G CA 0.148 45.313 45.100 0.108 0.000 0.618 132 G HN 0.535 nan 8.290 nan 0.000 0.521 133 V N 1.840 121.820 119.914 0.110 0.000 2.427 133 V HA 0.310 4.421 4.120 -0.015 0.000 0.268 133 V C 1.381 177.545 176.094 0.116 0.000 1.046 133 V CA 0.941 63.319 62.300 0.130 0.000 0.970 133 V CB 1.263 33.118 31.823 0.055 0.000 1.001 133 V HN 0.435 nan 8.190 nan 0.000 0.476 134 K N 3.972 124.468 120.400 0.160 0.000 2.284 134 K HA 0.233 4.544 4.320 -0.015 0.000 0.198 134 K C -0.047 176.687 176.600 0.224 0.000 1.048 134 K CA 0.712 57.092 56.287 0.155 0.000 0.987 134 K CB 0.494 33.080 32.500 0.143 0.000 0.800 134 K HN 0.516 nan 8.250 nan 0.000 0.486 135 F N 0.077 120.051 119.950 0.039 0.000 2.622 135 F HA 0.461 4.978 4.527 -0.017 0.000 0.318 135 F C -2.103 173.711 175.800 0.022 0.000 1.135 135 F CA -0.841 57.171 58.000 0.021 0.000 1.015 135 F CB 1.700 40.707 39.000 0.012 0.000 1.275 135 F HN -0.190 nan 8.300 nan 0.000 0.457 136 A N 6.018 128.490 122.820 -0.580 0.000 2.442 136 A HA 0.694 5.005 4.320 -0.015 0.000 0.284 136 A C -1.727 175.503 177.584 -0.589 0.000 1.058 136 A CA -0.656 51.138 52.037 -0.405 0.000 0.738 136 A CB 1.571 20.457 19.000 -0.189 0.000 1.242 136 A HN 0.744 nan 8.150 nan 0.000 0.421 137 K N 2.699 122.831 120.400 -0.448 0.000 2.523 137 K HA 0.650 4.961 4.320 -0.015 0.000 0.257 137 K C -1.787 174.727 176.600 -0.143 0.000 0.932 137 K CA -0.613 55.474 56.287 -0.332 0.000 0.812 137 K CB 1.686 33.960 32.500 -0.376 0.000 1.326 137 K HN 0.674 nan 8.250 nan 0.000 0.433 138 L N 2.894 124.032 121.223 -0.142 0.000 2.289 138 L HA 0.407 4.738 4.340 -0.015 0.000 0.285 138 L C -0.603 176.178 176.870 -0.149 0.000 1.049 138 L CA -0.466 54.291 54.840 -0.137 0.000 0.804 138 L CB 1.976 43.930 42.059 -0.176 0.000 1.195 138 L HN 0.720 nan 8.230 nan 0.000 0.428 139 T N 3.877 118.353 114.554 -0.130 0.000 2.770 139 T HA 0.301 4.642 4.350 -0.015 0.000 0.297 139 T C -0.223 174.352 174.700 -0.209 0.000 0.997 139 T CA -0.634 61.383 62.100 -0.139 0.000 0.949 139 T CB 0.719 69.546 68.868 -0.068 0.000 0.941 139 T HN 0.392 nan 8.240 nan 0.000 0.457 140 K N 2.038 122.219 120.400 -0.365 0.000 2.218 140 K HA 0.655 4.966 4.320 -0.015 0.000 0.276 140 K C -0.160 176.339 176.600 -0.169 0.000 1.022 140 K CA -0.573 55.371 56.287 -0.570 0.000 0.946 140 K CB 1.062 32.781 32.500 -1.303 0.000 1.000 140 K HN 0.594 nan 8.250 nan 0.000 0.468 141 A N 2.015 124.908 122.820 0.122 0.000 2.291 141 A HA 0.378 4.689 4.320 -0.015 0.000 0.311 141 A C -0.581 177.291 177.584 0.481 0.000 1.224 141 A CA -0.549 51.630 52.037 0.237 0.000 0.821 141 A CB 1.040 20.133 19.000 0.155 0.000 1.172 141 A HN 0.539 nan 8.150 nan 0.000 0.494 142 S N 0.401 116.269 115.700 0.279 0.000 2.565 142 S HA 0.397 4.858 4.470 -0.015 0.000 0.290 142 S C 1.628 176.016 174.600 -0.355 0.000 1.150 142 S CA 0.099 58.360 58.200 0.101 0.000 1.058 142 S CB 1.507 64.710 63.200 0.004 0.000 1.032 142 S HN 1.170 nan 8.310 nan 0.000 0.510 143 S N 2.467 117.927 115.700 -0.399 0.000 2.402 143 S HA -0.143 4.318 4.470 -0.015 0.000 0.229 143 S C 1.665 175.850 174.600 -0.692 0.000 1.021 143 S CA 1.268 58.974 58.200 -0.822 0.000 0.974 143 S CB -0.795 62.197 63.200 -0.347 0.000 0.800 143 S HN 0.815 nan 8.310 nan 0.000 0.484 144 F N 1.887 121.677 119.950 -0.266 0.000 2.494 144 F HA 0.242 4.762 4.527 -0.012 0.000 0.298 144 F C 1.741 177.459 175.800 -0.136 0.000 1.106 144 F CA 0.673 58.574 58.000 -0.165 0.000 1.452 144 F CB -0.814 38.141 39.000 -0.075 0.000 1.085 144 F HN 0.221 nan 8.300 nan 0.000 0.569 145 E N -0.500 119.349 120.200 -0.587 0.000 2.371 145 E HA -0.061 4.280 4.350 -0.015 0.000 0.194 145 E C 0.725 177.313 176.600 -0.020 0.000 1.012 145 E CA 1.173 57.422 56.400 -0.253 0.000 0.860 145 E CB -0.144 29.413 29.700 -0.239 0.000 0.811 145 E HN 0.830 nan 8.360 nan 0.000 0.502 146 Y N -2.672 117.598 120.300 -0.051 0.000 2.463 146 Y HA 0.254 4.798 4.550 -0.009 0.000 0.288 146 Y C 0.368 176.269 175.900 0.001 0.000 1.041 146 Y CA -0.769 57.320 58.100 -0.019 0.000 1.054 146 Y CB -0.253 38.191 38.460 -0.027 0.000 1.380 146 Y HN -0.162 nan 8.280 nan 0.000 0.581 147 N N 0.000 118.532 118.700 -0.280 0.000 1.763 147 N HA 0.000 4.731 4.740 -0.015 0.000 0.220 147 N CA 0.000 52.992 53.050 -0.096 0.000 0.885 147 N CB 0.000 38.373 38.487 -0.190 0.000 1.341 147 N HN 0.000 nan 8.380 nan 0.000 0.667