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 1wy1_1_C DATA FIRST_RESID 25 DATA SEQUENCE SPIIEANGTL DELTSFIGEA KHYVDEEMKG ILEEIQNDIY KIMGEIGSKG DATA SEQUENCE KIEGISEERI KWLEGLISRY EEMVNLKSFV LPGGTLESAK LDVCRTIARR DATA SEQUENCE AERKVATVLR EFGIGKEALV YLNRLSDLLF LLARVIEI 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 25 S HA 0.000 nan 4.470 nan 0.000 0.327 25 S C 0.000 174.615 174.600 0.026 0.000 1.055 25 S CA 0.000 58.231 58.200 0.053 0.000 1.107 25 S CB 0.000 63.239 63.200 0.065 0.000 0.593 26 P HA 0.016 nan 4.420 nan 0.000 0.216 26 P C 1.449 178.677 177.300 -0.120 0.000 1.150 26 P CA 1.060 64.164 63.100 0.007 0.000 0.837 26 P CB -0.072 31.703 31.700 0.125 0.000 0.786 27 I N -0.934 119.480 120.570 -0.260 0.000 2.179 27 I HA -0.192 3.978 4.170 -0.001 0.000 0.242 27 I C 2.175 178.204 176.117 -0.146 0.000 1.088 27 I CA 1.546 62.666 61.300 -0.300 0.000 1.357 27 I CB -1.347 36.418 38.000 -0.391 0.000 1.051 27 I HN -0.046 nan 8.210 nan 0.000 0.409 28 I N 0.821 121.336 120.570 -0.091 0.000 2.252 28 I HA -0.229 3.941 4.170 -0.001 0.000 0.245 28 I C 2.480 178.578 176.117 -0.032 0.000 1.102 28 I CA 1.348 62.618 61.300 -0.049 0.000 1.385 28 I CB -1.189 36.797 38.000 -0.023 0.000 1.064 28 I HN 0.335 nan 8.210 nan 0.000 0.414 29 E N 1.022 121.206 120.200 -0.026 0.000 2.077 29 E HA -0.162 4.188 4.350 -0.001 0.000 0.193 29 E C 2.360 178.952 176.600 -0.013 0.000 0.989 29 E CA 1.336 57.730 56.400 -0.010 0.000 0.800 29 E CB -0.104 29.596 29.700 -0.001 0.000 0.746 29 E HN 0.475 nan 8.360 nan 0.000 0.452 30 A N 1.747 124.548 122.820 -0.033 0.000 1.858 30 A HA -0.227 4.093 4.320 -0.001 0.000 0.216 30 A C 1.941 179.510 177.584 -0.024 0.000 1.190 30 A CA 1.740 53.758 52.037 -0.031 0.000 0.617 30 A CB -0.554 18.411 19.000 -0.058 0.000 0.827 30 A HN 0.116 nan 8.150 nan 0.000 0.443 31 N N -0.061 118.615 118.700 -0.041 0.000 2.244 31 N HA -0.054 4.686 4.740 -0.001 0.000 0.183 31 N C 1.743 177.251 175.510 -0.003 0.000 1.016 31 N CA 1.298 54.330 53.050 -0.030 0.000 0.866 31 N CB -0.559 37.899 38.487 -0.049 0.000 0.980 31 N HN 0.448 nan 8.380 nan 0.000 0.430 32 G N -0.786 108.014 108.800 0.000 0.000 2.418 32 G HA2 -0.203 3.756 3.960 -0.001 0.000 0.217 32 G HA3 -0.203 3.756 3.960 -0.001 0.000 0.217 32 G C 1.533 176.455 174.900 0.037 0.000 1.158 32 G CA 1.343 46.453 45.100 0.018 0.000 0.771 32 G HN 0.277 nan 8.290 nan 0.000 0.545 33 T N 1.243 115.816 114.554 0.032 0.000 2.857 33 T HA 0.036 4.385 4.350 -0.001 0.000 0.266 33 T C 2.416 177.153 174.700 0.060 0.000 1.048 33 T CA 0.610 62.738 62.100 0.046 0.000 1.139 33 T CB -0.127 68.760 68.868 0.031 0.000 0.874 33 T HN 0.131 nan 8.240 nan 0.000 0.455 34 L N 0.895 122.146 121.223 0.046 0.000 2.093 34 L HA -0.076 4.264 4.340 -0.001 0.000 0.208 34 L C 2.550 179.464 176.870 0.073 0.000 1.085 34 L CA 1.066 55.940 54.840 0.056 0.000 0.755 34 L CB -0.415 41.662 42.059 0.030 0.000 0.904 34 L HN 0.171 nan 8.230 nan 0.000 0.435 35 D N 0.161 120.598 120.400 0.062 0.000 2.117 35 D HA -0.239 4.400 4.640 -0.001 0.000 0.197 35 D C 2.069 178.426 176.300 0.094 0.000 0.987 35 D CA 1.210 55.250 54.000 0.066 0.000 0.829 35 D CB 0.180 41.008 40.800 0.047 0.000 0.961 35 D HN 0.290 nan 8.370 nan 0.000 0.460 36 E N -0.706 119.566 120.200 0.121 0.000 2.058 36 E HA -0.192 4.158 4.350 -0.001 0.000 0.194 36 E C 2.185 178.968 176.600 0.305 0.000 0.997 36 E CA 0.725 57.253 56.400 0.214 0.000 0.801 36 E CB -0.192 29.639 29.700 0.219 0.000 0.746 36 E HN 0.217 nan 8.360 nan 0.000 0.450 37 L N 0.700 122.047 121.223 0.207 0.000 1.989 37 L HA -0.178 4.161 4.340 -0.001 0.000 0.211 37 L C 2.569 179.557 176.870 0.196 0.000 1.071 37 L CA 2.626 57.583 54.840 0.195 0.000 0.749 37 L CB -1.220 40.916 42.059 0.130 0.000 0.890 37 L HN 0.157 nan 8.230 nan 0.000 0.431 38 T N -1.966 112.676 114.554 0.147 0.000 2.881 38 T HA -0.127 4.222 4.350 -0.001 0.000 0.270 38 T C 1.955 176.718 174.700 0.104 0.000 1.068 38 T CA 1.577 63.751 62.100 0.123 0.000 1.131 38 T CB -0.246 68.684 68.868 0.103 0.000 0.871 38 T HN 0.524 nan 8.240 nan 0.000 0.479 39 S N 0.276 116.029 115.700 0.089 0.000 2.368 39 S HA 0.053 4.523 4.470 -0.001 0.000 0.224 39 S C 1.491 176.068 174.600 -0.038 0.000 1.029 39 S CA 0.927 59.125 58.200 -0.003 0.000 0.988 39 S CB -0.446 62.708 63.200 -0.077 0.000 0.838 39 S HN 0.561 nan 8.310 nan 0.000 0.462 40 F N 1.447 121.430 119.950 0.055 0.000 2.234 40 F HA 0.100 4.627 4.527 -0.000 0.000 0.299 40 F C 1.941 177.777 175.800 0.060 0.000 1.087 40 F CA 0.605 58.637 58.000 0.054 0.000 1.340 40 F CB -0.349 38.674 39.000 0.038 0.000 1.031 40 F HN 0.158 nan 8.300 nan 0.000 0.500 41 I N -0.751 119.951 120.570 0.220 0.000 2.353 41 I HA -0.186 3.984 4.170 -0.001 0.000 0.248 41 I C 2.684 178.858 176.117 0.095 0.000 1.119 41 I CA 1.295 62.682 61.300 0.145 0.000 1.417 41 I CB -1.031 37.046 38.000 0.128 0.000 1.078 41 I HN 0.161 nan 8.210 nan 0.000 0.421 42 G N 0.010 108.858 108.800 0.081 0.000 2.448 42 G HA2 -0.246 3.714 3.960 -0.001 0.000 0.219 42 G HA3 -0.246 3.714 3.960 -0.001 0.000 0.219 42 G C 1.604 176.573 174.900 0.116 0.000 1.127 42 G CA 0.455 45.589 45.100 0.056 0.000 0.766 42 G HN 0.333 nan 8.290 nan 0.000 0.552 43 E N 0.600 120.890 120.200 0.151 0.000 2.060 43 E HA 0.077 4.426 4.350 -0.001 0.000 0.189 43 E C 2.834 179.652 176.600 0.363 0.000 0.974 43 E CA 0.747 57.307 56.400 0.267 0.000 0.808 43 E CB -0.137 29.649 29.700 0.143 0.000 0.768 43 E HN 0.264 nan 8.360 nan 0.000 0.453 44 A N 2.474 125.443 122.820 0.248 0.000 1.972 44 A HA -0.203 4.117 4.320 -0.001 0.000 0.219 44 A C 2.075 179.783 177.584 0.207 0.000 1.169 44 A CA 1.870 54.057 52.037 0.251 0.000 0.635 44 A CB -0.600 18.485 19.000 0.141 0.000 0.810 44 A HN 0.352 nan 8.150 nan 0.000 0.446 45 K N -1.034 119.381 120.400 0.026 0.000 2.360 45 K HA -0.177 4.143 4.320 -0.001 0.000 0.201 45 K C 0.951 177.425 176.600 -0.211 0.000 1.046 45 K CA 1.547 57.762 56.287 -0.120 0.000 0.945 45 K CB -0.464 31.901 32.500 -0.225 0.000 0.750 45 K HN 0.607 nan 8.250 nan 0.000 0.464 46 H N -0.889 118.205 119.070 0.040 0.000 2.539 46 H HA 0.044 4.600 4.556 -0.001 0.000 0.267 46 H C 0.238 175.362 175.328 -0.339 0.000 0.982 46 H CA 0.521 56.471 56.048 -0.163 0.000 1.146 46 H CB 0.157 29.757 29.762 -0.270 0.000 1.382 46 H HN 0.363 nan 8.280 nan 0.000 0.577 47 Y N -0.134 120.212 120.300 0.077 0.000 2.500 47 Y HA 0.108 4.658 4.550 -0.000 0.000 0.246 47 Y C 1.131 177.044 175.900 0.022 0.000 1.146 47 Y CA -0.425 57.706 58.100 0.052 0.000 1.230 47 Y CB 0.966 39.455 38.460 0.049 0.000 1.214 47 Y HN -0.074 nan 8.280 nan 0.000 0.526 48 V N -2.015 117.973 119.914 0.123 0.000 3.211 48 V HA 0.501 4.621 4.120 -0.001 0.000 0.319 48 V C -0.059 176.057 176.094 0.036 0.000 1.096 48 V CA -1.250 61.089 62.300 0.065 0.000 1.029 48 V CB 1.023 32.868 31.823 0.037 0.000 1.137 48 V HN 0.147 nan 8.190 nan 0.000 0.453 49 D N -0.605 119.812 120.400 0.028 0.000 2.384 49 D HA 0.066 4.706 4.640 -0.001 0.000 0.244 49 D C 0.994 177.310 176.300 0.026 0.000 1.251 49 D CA 0.336 54.352 54.000 0.026 0.000 0.961 49 D CB 0.495 41.312 40.800 0.029 0.000 1.116 49 D HN 0.846 nan 8.370 nan 0.000 0.484 50 E N -0.604 119.612 120.200 0.027 0.000 2.085 50 E HA -0.326 4.024 4.350 -0.001 0.000 0.194 50 E C 1.689 178.314 176.600 0.041 0.000 0.994 50 E CA 1.443 57.860 56.400 0.028 0.000 0.801 50 E CB 0.009 29.725 29.700 0.026 0.000 0.743 50 E HN 0.667 nan 8.360 nan 0.000 0.453 51 E N -0.149 120.083 120.200 0.053 0.000 2.077 51 E HA -0.207 4.142 4.350 -0.001 0.000 0.193 51 E C 2.126 178.780 176.600 0.089 0.000 0.989 51 E CA 1.344 57.791 56.400 0.077 0.000 0.800 51 E CB -0.051 29.703 29.700 0.091 0.000 0.746 51 E HN 0.340 nan 8.360 nan 0.000 0.452 52 M N 0.348 119.987 119.600 0.066 0.000 2.229 52 M HA -0.117 4.363 4.480 -0.001 0.000 0.264 52 M C 2.439 178.767 176.300 0.047 0.000 1.063 52 M CA 1.188 56.517 55.300 0.047 0.000 1.114 52 M CB -0.151 32.449 32.600 -0.000 0.000 1.387 52 M HN 0.015 nan 8.290 nan 0.000 0.420 53 K N 0.539 120.958 120.400 0.032 0.000 2.057 53 K HA -0.127 4.192 4.320 -0.001 0.000 0.207 53 K C 1.962 178.581 176.600 0.032 0.000 1.049 53 K CA 1.629 57.920 56.287 0.007 0.000 0.931 53 K CB -0.302 32.188 32.500 -0.016 0.000 0.714 53 K HN 0.356 nan 8.250 nan 0.000 0.440 54 G N 1.252 110.088 108.800 0.060 0.000 2.418 54 G HA2 -0.212 3.748 3.960 -0.001 0.000 0.217 54 G HA3 -0.212 3.748 3.960 -0.001 0.000 0.217 54 G C 1.499 176.487 174.900 0.147 0.000 1.158 54 G CA 0.876 46.026 45.100 0.082 0.000 0.771 54 G HN 0.265 nan 8.290 nan 0.000 0.545 55 I N 0.378 121.066 120.570 0.197 0.000 2.179 55 I HA -0.146 4.024 4.170 -0.001 0.000 0.242 55 I C 2.703 179.003 176.117 0.304 0.000 1.088 55 I CA 0.760 62.259 61.300 0.332 0.000 1.357 55 I CB -0.193 37.943 38.000 0.227 0.000 1.051 55 I HN 0.130 nan 8.210 nan 0.000 0.409 56 L N 0.221 121.543 121.223 0.166 0.000 2.083 56 L HA -0.206 4.134 4.340 -0.001 0.000 0.209 56 L C 2.466 179.404 176.870 0.113 0.000 1.083 56 L CA 1.426 56.345 54.840 0.131 0.000 0.752 56 L CB -0.595 41.502 42.059 0.063 0.000 0.899 56 L HN 0.288 nan 8.230 nan 0.000 0.433 57 E N 0.008 120.253 120.200 0.076 0.000 2.106 57 E HA -0.215 4.135 4.350 -0.001 0.000 0.192 57 E C 2.040 178.663 176.600 0.037 0.000 0.984 57 E CA 1.011 57.432 56.400 0.036 0.000 0.806 57 E CB -0.021 29.684 29.700 0.008 0.000 0.750 57 E HN 0.525 nan 8.360 nan 0.000 0.458 58 E N 0.606 120.840 120.200 0.056 0.000 2.110 58 E HA -0.162 4.188 4.350 -0.001 0.000 0.193 58 E C 2.133 178.744 176.600 0.018 0.000 0.988 58 E CA 0.694 57.060 56.400 -0.057 0.000 0.804 58 E CB -0.067 29.492 29.700 -0.235 0.000 0.745 58 E HN 0.291 nan 8.360 nan 0.000 0.458 59 I N 1.270 121.968 120.570 0.213 0.000 2.226 59 I HA -0.302 3.867 4.170 -0.001 0.000 0.245 59 I C 2.479 178.702 176.117 0.176 0.000 1.100 59 I CA 1.186 62.671 61.300 0.308 0.000 1.374 59 I CB -0.210 38.000 38.000 0.350 0.000 1.057 59 I HN 0.115 nan 8.210 nan 0.000 0.413 60 Q N 0.246 120.116 119.800 0.116 0.000 2.124 60 Q HA -0.206 4.134 4.340 -0.001 0.000 0.202 60 Q C 2.031 178.070 176.000 0.066 0.000 0.977 60 Q CA 1.218 57.072 55.803 0.085 0.000 0.850 60 Q CB -0.235 28.534 28.738 0.051 0.000 0.901 60 Q HN 0.521 nan 8.270 nan 0.000 0.429 61 N N 0.714 119.428 118.700 0.023 0.000 2.120 61 N HA -0.146 4.594 4.740 -0.001 0.000 0.188 61 N C 1.213 176.739 175.510 0.027 0.000 1.024 61 N CA 1.223 54.277 53.050 0.007 0.000 0.852 61 N CB -0.006 38.444 38.487 -0.061 0.000 1.003 61 N HN 0.240 nan 8.380 nan 0.000 0.424 62 D N 0.960 121.334 120.400 -0.045 0.000 2.117 62 D HA -0.061 4.578 4.640 -0.001 0.000 0.197 62 D C 2.096 178.291 176.300 -0.175 0.000 0.987 62 D CA 0.514 54.401 54.000 -0.187 0.000 0.829 62 D CB -0.203 40.382 40.800 -0.358 0.000 0.961 62 D HN 0.334 nan 8.370 nan 0.000 0.460 63 I N 0.202 120.747 120.570 -0.040 0.000 2.286 63 I HA -0.290 3.880 4.170 -0.001 0.000 0.248 63 I C 2.368 178.497 176.117 0.020 0.000 1.115 63 I CA 0.813 62.114 61.300 0.001 0.000 1.392 63 I CB -0.266 37.784 38.000 0.083 0.000 1.065 63 I HN -0.014 nan 8.210 nan 0.000 0.418 64 Y N 2.077 122.344 120.300 -0.056 0.000 2.165 64 Y HA -0.329 4.220 4.550 -0.001 0.000 0.286 64 Y C 2.485 178.346 175.900 -0.065 0.000 1.155 64 Y CA 1.926 59.996 58.100 -0.049 0.000 1.164 64 Y CB -0.194 38.240 38.460 -0.044 0.000 0.978 64 Y HN -0.055 nan 8.280 nan 0.000 0.513 65 K N 0.527 120.869 120.400 -0.096 0.000 2.057 65 K HA -0.109 4.210 4.320 -0.001 0.000 0.206 65 K C 1.969 178.445 176.600 -0.206 0.000 1.050 65 K CA 1.921 58.098 56.287 -0.183 0.000 0.935 65 K CB -0.515 31.921 32.500 -0.107 0.000 0.715 65 K HN 0.486 nan 8.250 nan 0.000 0.439 66 I N 0.147 120.612 120.570 -0.174 0.000 2.226 66 I HA -0.299 3.871 4.170 -0.001 0.000 0.245 66 I C 2.263 178.298 176.117 -0.138 0.000 1.100 66 I CA 1.373 62.587 61.300 -0.142 0.000 1.374 66 I CB -0.202 37.727 38.000 -0.118 0.000 1.057 66 I HN 0.233 nan 8.210 nan 0.000 0.413 67 M N 0.181 119.691 119.600 -0.150 0.000 2.213 67 M HA -0.116 4.363 4.480 -0.001 0.000 0.263 67 M C 2.307 178.489 176.300 -0.197 0.000 1.062 67 M CA 1.771 56.984 55.300 -0.145 0.000 1.105 67 M CB -0.730 31.802 32.600 -0.113 0.000 1.385 67 M HN 0.367 nan 8.290 nan 0.000 0.417 68 G N 0.098 108.722 108.800 -0.293 0.000 2.421 68 G HA2 -0.240 3.720 3.960 -0.001 0.000 0.216 68 G HA3 -0.240 3.720 3.960 -0.001 0.000 0.216 68 G C 1.336 176.131 174.900 -0.174 0.000 1.171 68 G CA 1.008 45.938 45.100 -0.282 0.000 0.775 68 G HN 0.555 nan 8.290 nan 0.000 0.543 69 E N 0.068 120.178 120.200 -0.150 0.000 2.047 69 E HA -0.076 4.273 4.350 -0.001 0.000 0.191 69 E C 2.499 179.039 176.600 -0.101 0.000 0.987 69 E CA 0.696 57.033 56.400 -0.105 0.000 0.799 69 E CB -0.198 29.450 29.700 -0.086 0.000 0.752 69 E HN 0.495 nan 8.360 nan 0.000 0.449 70 I N 0.739 121.241 120.570 -0.113 0.000 2.202 70 I HA -0.154 4.016 4.170 -0.001 0.000 0.242 70 I C 2.551 178.581 176.117 -0.145 0.000 1.091 70 I CA 1.183 62.403 61.300 -0.133 0.000 1.368 70 I CB -0.489 37.436 38.000 -0.125 0.000 1.058 70 I HN 0.258 nan 8.210 nan 0.000 0.410 71 G N 0.094 108.819 108.800 -0.125 0.000 2.471 71 G HA2 -0.213 3.747 3.960 -0.001 0.000 0.219 71 G HA3 -0.213 3.747 3.960 -0.001 0.000 0.219 71 G C 1.587 176.433 174.900 -0.091 0.000 1.125 71 G CA 0.988 46.023 45.100 -0.108 0.000 0.775 71 G HN 0.518 nan 8.290 nan 0.000 0.548 72 S N -0.695 114.953 115.700 -0.088 0.000 2.556 72 S HA 0.218 4.687 4.470 -0.001 0.000 0.216 72 S C 0.950 175.522 174.600 -0.047 0.000 0.970 72 S CA 0.358 58.522 58.200 -0.061 0.000 0.912 72 S CB 0.006 63.170 63.200 -0.060 0.000 0.790 72 S HN 0.409 nan 8.310 nan 0.000 0.504 73 K N 0.537 120.896 120.400 -0.069 0.000 3.069 73 K HA -0.193 4.126 4.320 -0.001 0.000 0.267 73 K C 0.940 177.540 176.600 -0.001 0.000 1.082 73 K CA 0.368 56.629 56.287 -0.044 0.000 0.782 73 K CB -2.135 30.372 32.500 0.011 0.000 1.230 73 K HN 0.960 nan 8.250 nan 0.000 0.488 74 G N -0.510 108.276 108.800 -0.023 0.000 2.232 74 G HA2 -0.329 3.631 3.960 -0.001 0.000 0.226 74 G HA3 -0.329 3.631 3.960 -0.001 0.000 0.226 74 G C 0.817 175.709 174.900 -0.013 0.000 0.996 74 G CA 0.442 45.537 45.100 -0.009 0.000 0.626 74 G HN 0.213 nan 8.290 nan 0.000 0.509 75 K N 0.367 120.757 120.400 -0.015 0.000 2.103 75 K HA 0.198 4.518 4.320 -0.001 0.000 0.207 75 K C 1.330 177.915 176.600 -0.025 0.000 1.048 75 K CA 1.013 57.291 56.287 -0.015 0.000 0.930 75 K CB -0.098 32.393 32.500 -0.014 0.000 0.716 75 K HN 0.617 nan 8.250 nan 0.000 0.444 76 I N 1.091 121.637 120.570 -0.041 0.000 2.385 76 I HA 0.075 4.244 4.170 -0.001 0.000 0.294 76 I C 0.401 176.484 176.117 -0.056 0.000 0.988 76 I CA -0.844 60.424 61.300 -0.053 0.000 1.265 76 I CB 1.470 39.422 38.000 -0.080 0.000 1.388 76 I HN 0.136 nan 8.210 nan 0.000 0.480 77 E N 3.642 123.812 120.200 -0.049 0.000 2.413 77 E HA 0.207 4.556 4.350 -0.001 0.000 0.263 77 E C 0.114 176.675 176.600 -0.065 0.000 1.015 77 E CA -0.105 56.268 56.400 -0.045 0.000 0.916 77 E CB 0.950 30.630 29.700 -0.033 0.000 0.947 77 E HN 0.783 nan 8.360 nan 0.000 0.440 78 G N 3.505 112.270 108.800 -0.059 0.000 2.641 78 G HA2 0.375 4.335 3.960 -0.001 0.000 0.239 78 G HA3 0.375 4.335 3.960 -0.001 0.000 0.239 78 G C 0.189 175.045 174.900 -0.073 0.000 1.402 78 G CA -0.615 44.439 45.100 -0.076 0.000 1.046 78 G HN 0.732 nan 8.290 nan 0.000 0.565 79 I N -0.755 119.762 120.570 -0.089 0.000 2.882 79 I HA 0.464 4.634 4.170 -0.001 0.000 0.286 79 I C 0.587 176.684 176.117 -0.034 0.000 1.139 79 I CA -0.659 60.588 61.300 -0.090 0.000 1.379 79 I CB 1.079 38.982 38.000 -0.162 0.000 1.410 79 I HN 0.428 nan 8.210 nan 0.000 0.594 80 S N 1.774 117.464 115.700 -0.016 0.000 2.713 80 S HA 0.254 4.723 4.470 -0.001 0.000 0.283 80 S C 0.677 175.308 174.600 0.051 0.000 1.161 80 S CA -0.427 57.781 58.200 0.013 0.000 0.999 80 S CB 1.778 64.984 63.200 0.009 0.000 1.039 80 S HN 0.789 nan 8.310 nan 0.000 0.548 81 E N 0.521 120.755 120.200 0.056 0.000 2.204 81 E HA -0.129 4.220 4.350 -0.001 0.000 0.195 81 E C 1.554 178.217 176.600 0.105 0.000 0.990 81 E CA 1.312 57.759 56.400 0.079 0.000 0.821 81 E CB -0.273 29.463 29.700 0.059 0.000 0.750 81 E HN 0.647 nan 8.360 nan 0.000 0.477 82 E N 0.236 120.490 120.200 0.090 0.000 2.153 82 E HA -0.160 4.189 4.350 -0.001 0.000 0.194 82 E C 1.939 178.649 176.600 0.184 0.000 0.988 82 E CA 0.690 57.157 56.400 0.111 0.000 0.811 82 E CB -0.091 29.651 29.700 0.069 0.000 0.746 82 E HN 0.209 nan 8.360 nan 0.000 0.466 83 R N 0.449 121.061 120.500 0.187 0.000 2.092 83 R HA 0.017 4.356 4.340 -0.001 0.000 0.231 83 R C 2.488 179.085 176.300 0.496 0.000 1.119 83 R CA 0.542 56.835 56.100 0.322 0.000 0.970 83 R CB -0.787 29.636 30.300 0.204 0.000 0.864 83 R HN 0.294 nan 8.270 nan 0.000 0.440 84 I N 1.153 121.941 120.570 0.363 0.000 2.252 84 I HA -0.231 3.939 4.170 -0.001 0.000 0.245 84 I C 1.987 178.211 176.117 0.179 0.000 1.102 84 I CA 1.175 62.635 61.300 0.267 0.000 1.385 84 I CB -0.227 37.885 38.000 0.187 0.000 1.064 84 I HN -0.012 nan 8.210 nan 0.000 0.414 85 K N -0.041 120.466 120.400 0.179 0.000 2.209 85 K HA -0.222 4.097 4.320 -0.001 0.000 0.204 85 K C 1.707 178.407 176.600 0.167 0.000 1.048 85 K CA 1.193 57.560 56.287 0.134 0.000 0.940 85 K CB -0.600 31.972 32.500 0.120 0.000 0.729 85 K HN 0.463 nan 8.250 nan 0.000 0.451 86 W N 1.935 123.271 121.300 0.060 0.000 2.379 86 W HA -0.107 4.553 4.660 -0.000 0.000 0.307 86 W C 1.680 178.225 176.519 0.044 0.000 1.200 86 W CA 1.106 58.486 57.345 0.059 0.000 1.297 86 W CB -0.396 29.118 29.460 0.091 0.000 1.140 86 W HN -0.086 nan 8.180 nan 0.000 0.507 87 L N 0.491 121.692 121.223 -0.037 0.000 2.046 87 L HA -0.213 4.127 4.340 -0.001 0.000 0.208 87 L C 2.460 179.193 176.870 -0.228 0.000 1.077 87 L CA 1.914 56.570 54.840 -0.306 0.000 0.747 87 L CB -0.935 40.986 42.059 -0.230 0.000 0.896 87 L HN 0.046 nan 8.230 nan 0.000 0.432 88 E N -0.051 120.086 120.200 -0.105 0.000 2.110 88 E HA -0.178 4.171 4.350 -0.001 0.000 0.193 88 E C 2.199 178.743 176.600 -0.092 0.000 0.988 88 E CA 1.026 57.380 56.400 -0.076 0.000 0.804 88 E CB -0.307 29.378 29.700 -0.025 0.000 0.745 88 E HN 0.580 nan 8.360 nan 0.000 0.458 89 G N 1.435 110.169 108.800 -0.109 0.000 2.418 89 G HA2 -0.229 3.730 3.960 -0.001 0.000 0.217 89 G HA3 -0.229 3.730 3.960 -0.001 0.000 0.217 89 G C 1.595 176.388 174.900 -0.177 0.000 1.158 89 G CA 0.453 45.483 45.100 -0.116 0.000 0.771 89 G HN 0.082 nan 8.290 nan 0.000 0.545 90 L N 0.049 121.107 121.223 -0.274 0.000 2.093 90 L HA 0.018 4.357 4.340 -0.001 0.000 0.208 90 L C 2.845 179.677 176.870 -0.064 0.000 1.085 90 L CA 0.517 55.217 54.840 -0.233 0.000 0.755 90 L CB -0.361 41.499 42.059 -0.332 0.000 0.904 90 L HN 0.192 nan 8.230 nan 0.000 0.435 91 I N -0.615 119.913 120.570 -0.071 0.000 2.179 91 I HA -0.298 3.871 4.170 -0.001 0.000 0.242 91 I C 2.660 178.774 176.117 -0.006 0.000 1.088 91 I CA 1.299 62.596 61.300 -0.004 0.000 1.357 91 I CB -0.250 37.727 38.000 -0.038 0.000 1.051 91 I HN 0.185 nan 8.210 nan 0.000 0.409 92 S N 0.285 115.955 115.700 -0.050 0.000 2.370 92 S HA -0.252 4.217 4.470 -0.001 0.000 0.226 92 S C 2.043 176.598 174.600 -0.076 0.000 1.033 92 S CA 1.513 59.683 58.200 -0.051 0.000 1.011 92 S CB -0.426 62.740 63.200 -0.056 0.000 0.852 92 S HN 0.385 nan 8.310 nan 0.000 0.457 93 R N -0.037 120.374 120.500 -0.148 0.000 2.080 93 R HA -0.147 4.193 4.340 -0.001 0.000 0.236 93 R C 1.906 178.053 176.300 -0.255 0.000 1.137 93 R CA 1.716 57.662 56.100 -0.256 0.000 0.943 93 R CB -0.452 29.586 30.300 -0.437 0.000 0.846 93 R HN 0.410 nan 8.270 nan 0.000 0.431 94 Y N 0.784 121.046 120.300 -0.064 0.000 2.373 94 Y HA -0.103 4.447 4.550 -0.001 0.000 0.293 94 Y C 2.286 178.162 175.900 -0.040 0.000 1.129 94 Y CA 1.296 59.363 58.100 -0.056 0.000 1.226 94 Y CB -0.365 38.053 38.460 -0.070 0.000 1.000 94 Y HN 0.294 nan 8.280 nan 0.000 0.549 95 E N 1.572 121.828 120.200 0.093 0.000 2.085 95 E HA -0.257 4.093 4.350 -0.001 0.000 0.194 95 E C 1.795 178.418 176.600 0.037 0.000 0.994 95 E CA 1.899 58.336 56.400 0.060 0.000 0.801 95 E CB -0.347 29.372 29.700 0.033 0.000 0.743 95 E HN 0.673 nan 8.360 nan 0.000 0.453 96 E N -0.538 119.668 120.200 0.011 0.000 2.472 96 E HA -0.157 4.193 4.350 -0.001 0.000 0.200 96 E C 1.648 178.254 176.600 0.011 0.000 1.046 96 E CA 0.925 57.326 56.400 0.002 0.000 0.871 96 E CB -0.249 29.439 29.700 -0.020 0.000 0.806 96 E HN 0.381 nan 8.360 nan 0.000 0.533 97 M N 0.856 120.474 119.600 0.030 0.000 2.465 97 M HA 0.148 4.628 4.480 -0.001 0.000 0.249 97 M C -0.205 176.115 176.300 0.033 0.000 1.130 97 M CA 0.029 55.352 55.300 0.038 0.000 1.067 97 M CB 1.371 34.017 32.600 0.076 0.000 1.394 97 M HN -0.103 nan 8.290 nan 0.000 0.483 98 V N 1.548 121.482 119.914 0.034 0.000 2.398 98 V HA 0.253 4.373 4.120 -0.001 0.000 0.286 98 V C 0.291 176.402 176.094 0.029 0.000 1.026 98 V CA -0.622 61.691 62.300 0.021 0.000 0.868 98 V CB 1.333 33.165 31.823 0.014 0.000 0.982 98 V HN 0.282 nan 8.190 nan 0.000 0.443 99 N N 3.238 121.953 118.700 0.025 0.000 2.428 99 N HA 0.214 4.954 4.740 -0.001 0.000 0.181 99 N C 0.145 175.683 175.510 0.047 0.000 1.028 99 N CA 0.527 53.596 53.050 0.033 0.000 0.877 99 N CB 0.507 39.011 38.487 0.027 0.000 1.064 99 N HN 0.458 nan 8.380 nan 0.000 0.434 100 L N 1.420 122.672 121.223 0.048 0.000 2.272 100 L HA 0.347 4.687 4.340 -0.001 0.000 0.289 100 L C 0.779 177.700 176.870 0.085 0.000 1.032 100 L CA -0.111 54.772 54.840 0.073 0.000 0.810 100 L CB 1.574 43.677 42.059 0.073 0.000 1.205 100 L HN -0.062 nan 8.230 nan 0.000 0.422 101 K N 0.276 120.744 120.400 0.115 0.000 2.574 101 K HA 0.120 4.440 4.320 -0.001 0.000 0.215 101 K C 1.619 178.287 176.600 0.113 0.000 1.485 101 K CA 0.008 56.434 56.287 0.231 0.000 1.006 101 K CB 0.888 33.558 32.500 0.283 0.000 1.254 101 K HN 0.428 nan 8.250 nan 0.000 0.580 102 S N 0.942 116.590 115.700 -0.087 0.000 2.368 102 S HA 0.011 4.481 4.470 -0.001 0.000 0.224 102 S C 0.227 174.351 174.600 -0.794 0.000 1.029 102 S CA 1.005 58.910 58.200 -0.491 0.000 0.988 102 S CB -0.062 62.752 63.200 -0.645 0.000 0.838 102 S HN 0.140 nan 8.310 nan 0.000 0.462 103 F N 1.791 121.777 119.950 0.060 0.000 2.564 103 F HA 0.495 5.022 4.527 -0.000 0.000 0.368 103 F C -0.458 175.376 175.800 0.056 0.000 1.127 103 F CA -1.046 56.981 58.000 0.046 0.000 1.170 103 F CB 1.160 40.175 39.000 0.026 0.000 1.397 103 F HN -0.139 nan 8.300 nan 0.000 0.493 104 V N 0.612 120.624 119.914 0.164 0.000 2.709 104 V HA 0.644 4.764 4.120 -0.001 0.000 0.308 104 V C -0.756 175.401 176.094 0.104 0.000 1.062 104 V CA -1.027 61.351 62.300 0.130 0.000 0.901 104 V CB 2.137 34.030 31.823 0.117 0.000 1.003 104 V HN 0.435 nan 8.190 nan 0.000 0.425 105 L N 4.562 125.828 121.223 0.072 0.000 2.289 105 L HA 0.557 4.896 4.340 -0.001 0.000 0.285 105 L C -2.017 174.872 176.870 0.031 0.000 1.049 105 L CA -1.522 53.349 54.840 0.051 0.000 0.804 105 L CB 1.618 43.700 42.059 0.039 0.000 1.195 105 L HN 0.507 nan 8.230 nan 0.000 0.428 106 P HA 0.082 nan 4.420 nan 0.000 0.268 106 P C 0.487 177.781 177.300 -0.011 0.000 1.208 106 P CA 0.215 63.320 63.100 0.008 0.000 0.777 106 P CB 0.505 32.211 31.700 0.009 0.000 0.875 107 G N 1.193 109.976 108.800 -0.028 0.000 2.256 107 G HA2 -0.191 3.769 3.960 -0.001 0.000 0.272 107 G HA3 -0.191 3.769 3.960 -0.001 0.000 0.272 107 G C 1.085 175.968 174.900 -0.029 0.000 1.076 107 G CA 0.124 45.204 45.100 -0.033 0.000 0.882 107 G HN 0.828 nan 8.290 nan 0.000 0.497 108 G N -0.643 108.137 108.800 -0.033 0.000 2.450 108 G HA2 0.295 4.255 3.960 -0.001 0.000 0.220 108 G HA3 0.295 4.255 3.960 -0.001 0.000 0.220 108 G C 1.023 175.908 174.900 -0.024 0.000 1.130 108 G CA 2.070 47.154 45.100 -0.026 0.000 0.760 108 G HN 1.824 nan 8.290 nan 0.000 0.557 109 T N -3.563 110.973 114.554 -0.031 0.000 2.901 109 T HA 0.488 4.838 4.350 -0.001 0.000 0.293 109 T C 0.933 175.613 174.700 -0.033 0.000 1.084 109 T CA -0.429 61.656 62.100 -0.024 0.000 1.008 109 T CB 1.854 70.710 68.868 -0.020 0.000 1.170 109 T HN -0.002 nan 8.240 nan 0.000 0.509 110 L N 1.317 122.524 121.223 -0.027 0.000 1.989 110 L HA -0.067 4.272 4.340 -0.001 0.000 0.211 110 L C 2.693 179.515 176.870 -0.081 0.000 1.071 110 L CA 2.245 57.052 54.840 -0.055 0.000 0.749 110 L CB -1.020 41.016 42.059 -0.038 0.000 0.890 110 L HN 0.873 nan 8.230 nan 0.000 0.431 111 E N -0.181 120.000 120.200 -0.031 0.000 2.077 111 E HA -0.223 4.126 4.350 -0.001 0.000 0.193 111 E C 2.111 178.688 176.600 -0.038 0.000 0.989 111 E CA 1.643 58.037 56.400 -0.011 0.000 0.800 111 E CB -1.136 28.594 29.700 0.050 0.000 0.746 111 E HN 0.726 nan 8.360 nan 0.000 0.452 112 S N 1.556 117.227 115.700 -0.049 0.000 2.402 112 S HA 0.047 4.517 4.470 -0.001 0.000 0.229 112 S C 2.308 176.867 174.600 -0.069 0.000 1.021 112 S CA 0.973 59.130 58.200 -0.071 0.000 0.974 112 S CB -0.314 62.835 63.200 -0.085 0.000 0.800 112 S HN 0.411 nan 8.310 nan 0.000 0.484 113 A N 2.779 125.560 122.820 -0.064 0.000 1.902 113 A HA -0.065 4.254 4.320 -0.001 0.000 0.217 113 A C 2.264 179.811 177.584 -0.062 0.000 1.181 113 A CA 1.382 53.383 52.037 -0.061 0.000 0.623 113 A CB -0.502 18.460 19.000 -0.062 0.000 0.818 113 A HN 0.416 nan 8.150 nan 0.000 0.443 114 K N -0.031 120.322 120.400 -0.078 0.000 2.032 114 K HA -0.107 4.213 4.320 -0.001 0.000 0.209 114 K C 1.908 178.497 176.600 -0.017 0.000 1.048 114 K CA 1.347 57.600 56.287 -0.057 0.000 0.927 114 K CB -0.742 31.706 32.500 -0.087 0.000 0.712 114 K HN 0.566 nan 8.250 nan 0.000 0.441 115 L N 1.046 122.253 121.223 -0.027 0.000 2.093 115 L HA -0.174 4.166 4.340 -0.001 0.000 0.208 115 L C 2.061 178.914 176.870 -0.027 0.000 1.085 115 L CA 1.042 55.867 54.840 -0.024 0.000 0.755 115 L CB -0.468 41.559 42.059 -0.053 0.000 0.904 115 L HN 0.132 nan 8.230 nan 0.000 0.435 116 D N -0.134 120.244 120.400 -0.037 0.000 2.144 116 D HA -0.149 4.491 4.640 -0.001 0.000 0.199 116 D C 2.318 178.596 176.300 -0.038 0.000 0.984 116 D CA 1.086 55.074 54.000 -0.020 0.000 0.834 116 D CB 0.030 40.819 40.800 -0.019 0.000 0.955 116 D HN 0.094 nan 8.370 nan 0.000 0.465 117 V N 0.670 120.546 119.914 -0.063 0.000 2.295 117 V HA -0.273 3.847 4.120 -0.001 0.000 0.246 117 V C 2.726 178.732 176.094 -0.147 0.000 1.049 117 V CA 1.301 63.524 62.300 -0.129 0.000 1.024 117 V CB -0.445 31.290 31.823 -0.147 0.000 0.648 117 V HN 0.298 nan 8.190 nan 0.000 0.447 118 C N -0.508 118.753 119.300 -0.066 0.000 2.413 118 C HA -0.163 4.296 4.460 -0.001 0.000 0.277 118 C C 2.900 177.878 174.990 -0.019 0.000 1.265 118 C CA 1.404 60.411 59.018 -0.019 0.000 1.752 118 C CB -1.235 26.534 27.740 0.049 0.000 1.998 118 C HN 0.561 nan 8.230 nan 0.000 0.489 119 R N 1.162 121.654 120.500 -0.013 0.000 2.083 119 R HA -0.178 4.162 4.340 -0.001 0.000 0.237 119 R C 2.245 178.534 176.300 -0.019 0.000 1.137 119 R CA 2.425 58.526 56.100 0.003 0.000 0.951 119 R CB -0.592 29.730 30.300 0.038 0.000 0.851 119 R HN 0.713 nan 8.270 nan 0.000 0.434 120 T N -1.217 113.310 114.554 -0.045 0.000 2.821 120 T HA -0.063 4.287 4.350 -0.001 0.000 0.267 120 T C 2.012 176.671 174.700 -0.068 0.000 1.046 120 T CA 1.308 63.373 62.100 -0.059 0.000 1.139 120 T CB -0.319 68.503 68.868 -0.078 0.000 0.871 120 T HN 0.261 nan 8.240 nan 0.000 0.454 121 I N 1.719 122.232 120.570 -0.094 0.000 2.439 121 I HA -0.002 4.168 4.170 -0.001 0.000 0.251 121 I C 3.188 179.296 176.117 -0.014 0.000 1.139 121 I CA 0.924 62.178 61.300 -0.077 0.000 1.438 121 I CB -0.577 37.353 38.000 -0.117 0.000 1.085 121 I HN 0.330 nan 8.210 nan 0.000 0.427 122 A N 1.134 123.954 122.820 0.001 0.000 1.902 122 A HA -0.183 4.136 4.320 -0.001 0.000 0.217 122 A C 2.405 179.998 177.584 0.015 0.000 1.181 122 A CA 1.362 53.416 52.037 0.028 0.000 0.623 122 A CB -0.514 18.505 19.000 0.033 0.000 0.818 122 A HN 0.308 nan 8.150 nan 0.000 0.443 123 R N -1.078 119.419 120.500 -0.005 0.000 2.096 123 R HA -0.081 4.259 4.340 -0.001 0.000 0.235 123 R C 2.486 178.782 176.300 -0.007 0.000 1.127 123 R CA 1.341 57.434 56.100 -0.012 0.000 0.968 123 R CB -0.277 30.006 30.300 -0.027 0.000 0.861 123 R HN 0.509 nan 8.270 nan 0.000 0.440 124 R N 0.611 121.106 120.500 -0.010 0.000 2.073 124 R HA -0.052 4.288 4.340 -0.001 0.000 0.229 124 R C 2.160 178.464 176.300 0.008 0.000 1.120 124 R CA 1.275 57.372 56.100 -0.006 0.000 0.967 124 R CB -0.155 30.137 30.300 -0.013 0.000 0.862 124 R HN 0.195 nan 8.270 nan 0.000 0.436 125 A N 1.046 123.877 122.820 0.018 0.000 1.940 125 A HA -0.229 4.090 4.320 -0.001 0.000 0.219 125 A C 1.987 179.590 177.584 0.030 0.000 1.176 125 A CA 1.673 53.728 52.037 0.030 0.000 0.631 125 A CB -0.565 18.465 19.000 0.049 0.000 0.814 125 A HN 0.555 nan 8.150 nan 0.000 0.446 126 E N -0.276 119.942 120.200 0.030 0.000 2.058 126 E HA -0.244 4.105 4.350 -0.001 0.000 0.194 126 E C 2.284 178.897 176.600 0.022 0.000 0.997 126 E CA 1.335 57.753 56.400 0.030 0.000 0.801 126 E CB -0.118 29.594 29.700 0.021 0.000 0.746 126 E HN 0.615 nan 8.360 nan 0.000 0.450 127 R N 0.009 120.518 120.500 0.014 0.000 2.081 127 R HA -0.091 4.249 4.340 -0.001 0.000 0.235 127 R C 2.419 178.728 176.300 0.016 0.000 1.131 127 R CA 1.180 57.287 56.100 0.012 0.000 0.960 127 R CB -0.054 30.250 30.300 0.006 0.000 0.856 127 R HN 0.018 nan 8.270 nan 0.000 0.436 128 K N 0.370 120.779 120.400 0.014 0.000 2.057 128 K HA -0.063 4.257 4.320 -0.001 0.000 0.206 128 K C 2.087 178.693 176.600 0.010 0.000 1.050 128 K CA 0.976 57.270 56.287 0.012 0.000 0.935 128 K CB -0.379 32.125 32.500 0.007 0.000 0.715 128 K HN 0.074 nan 8.250 nan 0.000 0.439 129 V N 1.598 121.520 119.914 0.012 0.000 2.667 129 V HA -0.156 3.964 4.120 -0.001 0.000 0.252 129 V C 2.428 178.537 176.094 0.025 0.000 1.065 129 V CA 1.575 63.881 62.300 0.011 0.000 1.083 129 V CB -0.741 31.094 31.823 0.020 0.000 0.692 129 V HN 0.238 nan 8.190 nan 0.000 0.468 130 A N 0.132 122.969 122.820 0.028 0.000 1.902 130 A HA -0.225 4.094 4.320 -0.001 0.000 0.217 130 A C 2.412 180.023 177.584 0.045 0.000 1.181 130 A CA 2.533 54.590 52.037 0.033 0.000 0.623 130 A CB -0.910 18.105 19.000 0.026 0.000 0.818 130 A HN 0.491 nan 8.150 nan 0.000 0.443 131 T N -0.466 114.116 114.554 0.047 0.000 2.821 131 T HA -0.089 4.260 4.350 -0.001 0.000 0.267 131 T C 1.846 176.616 174.700 0.117 0.000 1.046 131 T CA 1.441 63.583 62.100 0.069 0.000 1.139 131 T CB -0.358 68.547 68.868 0.061 0.000 0.871 131 T HN 0.150 nan 8.240 nan 0.000 0.454 132 V N 1.571 121.536 119.914 0.084 0.000 2.407 132 V HA -0.099 4.021 4.120 -0.001 0.000 0.248 132 V C 2.357 178.557 176.094 0.177 0.000 1.055 132 V CA 1.197 63.555 62.300 0.096 0.000 1.049 132 V CB -0.608 31.175 31.823 -0.066 0.000 0.662 132 V HN 0.331 nan 8.190 nan 0.000 0.455 133 L N 1.344 122.629 121.223 0.104 0.000 2.056 133 L HA -0.158 4.182 4.340 -0.001 0.000 0.207 133 L C 2.688 179.618 176.870 0.101 0.000 1.078 133 L CA 2.336 57.233 54.840 0.095 0.000 0.749 133 L CB -0.763 41.331 42.059 0.058 0.000 0.901 133 L HN 0.463 nan 8.230 nan 0.000 0.433 134 R N -0.849 119.705 120.500 0.089 0.000 2.115 134 R HA -0.072 4.268 4.340 -0.001 0.000 0.226 134 R C 1.721 178.053 176.300 0.054 0.000 1.100 134 R CA 1.707 57.843 56.100 0.061 0.000 0.980 134 R CB -0.599 29.728 30.300 0.045 0.000 0.875 134 R HN 0.475 nan 8.270 nan 0.000 0.445 135 E N -0.798 119.470 120.200 0.114 0.000 2.415 135 E HA 0.057 4.407 4.350 -0.001 0.000 0.197 135 E C 0.338 176.815 176.600 -0.205 0.000 1.007 135 E CA 0.362 56.760 56.400 -0.003 0.000 0.890 135 E CB 0.351 30.096 29.700 0.074 0.000 0.891 135 E HN 0.356 nan 8.360 nan 0.000 0.496 136 F N -1.004 118.946 119.950 -0.001 0.000 2.817 136 F HA 0.301 4.828 4.527 -0.001 0.000 0.333 136 F C 1.367 177.165 175.800 -0.002 0.000 1.085 136 F CA 0.254 58.253 58.000 -0.002 0.000 1.170 136 F CB 1.211 40.209 39.000 -0.004 0.000 1.066 136 F HN -0.010 nan 8.300 nan 0.000 0.564 137 G N 2.272 111.164 108.800 0.153 0.000 2.179 137 G HA2 -0.309 3.651 3.960 -0.001 0.000 0.257 137 G HA3 -0.309 3.651 3.960 -0.001 0.000 0.257 137 G C 0.217 175.168 174.900 0.085 0.000 1.010 137 G CA 0.664 45.817 45.100 0.088 0.000 0.736 137 G HN 0.524 nan 8.290 nan 0.000 0.513 138 I N -4.892 115.741 120.570 0.105 0.000 2.740 138 I HA 0.821 4.990 4.170 -0.001 0.000 0.303 138 I C 1.048 177.186 176.117 0.036 0.000 1.044 138 I CA -0.608 60.727 61.300 0.059 0.000 1.064 138 I CB 2.131 40.160 38.000 0.049 0.000 1.249 138 I HN 1.279 nan 8.210 nan 0.000 0.433 139 G N 3.440 112.250 108.800 0.017 0.000 2.130 139 G HA2 -0.263 3.697 3.960 -0.001 0.000 0.216 139 G HA3 -0.263 3.697 3.960 -0.001 0.000 0.216 139 G C 0.622 175.538 174.900 0.027 0.000 0.999 139 G CA 0.385 45.492 45.100 0.011 0.000 0.686 139 G HN 0.987 nan 8.290 nan 0.000 0.515 140 K N 0.015 120.433 120.400 0.030 0.000 2.009 140 K HA -0.125 4.195 4.320 -0.001 0.000 0.210 140 K C 2.244 178.871 176.600 0.045 0.000 1.049 140 K CA 2.046 58.355 56.287 0.036 0.000 0.929 140 K CB -0.102 32.417 32.500 0.032 0.000 0.714 140 K HN 0.365 nan 8.250 nan 0.000 0.440 141 E N 0.329 120.555 120.200 0.044 0.000 2.077 141 E HA -0.137 4.212 4.350 -0.001 0.000 0.193 141 E C 1.818 178.474 176.600 0.093 0.000 0.989 141 E CA 1.380 57.819 56.400 0.064 0.000 0.800 141 E CB -0.313 29.415 29.700 0.048 0.000 0.746 141 E HN 0.448 nan 8.360 nan 0.000 0.452 142 A N 0.641 123.497 122.820 0.060 0.000 1.940 142 A HA -0.181 4.138 4.320 -0.001 0.000 0.219 142 A C 2.150 179.808 177.584 0.124 0.000 1.176 142 A CA 1.366 53.447 52.037 0.073 0.000 0.631 142 A CB -0.658 18.351 19.000 0.015 0.000 0.814 142 A HN 0.272 nan 8.150 nan 0.000 0.446 143 L N -0.099 121.174 121.223 0.085 0.000 2.046 143 L HA -0.114 4.226 4.340 -0.001 0.000 0.208 143 L C 2.418 179.340 176.870 0.087 0.000 1.077 143 L CA 1.928 56.813 54.840 0.075 0.000 0.747 143 L CB -0.496 41.593 42.059 0.051 0.000 0.896 143 L HN 0.170 nan 8.230 nan 0.000 0.432 144 V N -1.239 118.731 119.914 0.094 0.000 2.358 144 V HA -0.322 3.798 4.120 -0.001 0.000 0.246 144 V C 2.258 178.413 176.094 0.103 0.000 1.047 144 V CA 1.958 64.307 62.300 0.081 0.000 1.035 144 V CB -1.012 30.859 31.823 0.079 0.000 0.658 144 V HN 0.586 nan 8.190 nan 0.000 0.452 145 Y N 0.641 120.967 120.300 0.044 0.000 2.128 145 Y HA -0.245 4.304 4.550 -0.001 0.000 0.284 145 Y C 2.236 178.169 175.900 0.056 0.000 1.154 145 Y CA 1.814 59.951 58.100 0.063 0.000 1.149 145 Y CB -0.211 38.293 38.460 0.073 0.000 0.976 145 Y HN 0.139 nan 8.280 nan 0.000 0.505 146 L N 0.442 121.798 121.223 0.221 0.000 2.141 146 L HA -0.241 4.099 4.340 -0.001 0.000 0.209 146 L C 2.542 179.420 176.870 0.013 0.000 1.094 146 L CA 1.433 56.347 54.840 0.124 0.000 0.763 146 L CB -0.755 41.386 42.059 0.137 0.000 0.908 146 L HN 0.407 nan 8.230 nan 0.000 0.437 147 N N 0.550 119.254 118.700 0.007 0.000 2.084 147 N HA -0.195 4.545 4.740 -0.001 0.000 0.190 147 N C 1.968 177.444 175.510 -0.058 0.000 1.030 147 N CA 1.244 54.282 53.050 -0.020 0.000 0.849 147 N CB 0.119 38.601 38.487 -0.009 0.000 1.012 147 N HN 0.216 nan 8.380 nan 0.000 0.423 148 R N 0.753 121.198 120.500 -0.092 0.000 2.115 148 R HA -0.058 4.282 4.340 -0.001 0.000 0.226 148 R C 2.184 178.382 176.300 -0.170 0.000 1.100 148 R CA 0.239 56.262 56.100 -0.129 0.000 0.980 148 R CB -1.181 29.028 30.300 -0.153 0.000 0.875 148 R HN 0.308 nan 8.270 nan 0.000 0.445 149 L N 1.628 122.711 121.223 -0.233 0.000 2.042 149 L HA -0.183 4.157 4.340 -0.001 0.000 0.210 149 L C 2.275 179.098 176.870 -0.078 0.000 1.076 149 L CA 2.301 57.024 54.840 -0.195 0.000 0.749 149 L CB -0.778 41.188 42.059 -0.154 0.000 0.893 149 L HN 0.230 nan 8.230 nan 0.000 0.432 150 S N -1.686 113.985 115.700 -0.048 0.000 2.383 150 S HA -0.175 4.294 4.470 -0.001 0.000 0.227 150 S C 1.730 176.331 174.600 0.002 0.000 1.026 150 S CA 1.046 59.236 58.200 -0.016 0.000 0.981 150 S CB -0.797 62.389 63.200 -0.022 0.000 0.818 150 S HN 0.526 nan 8.310 nan 0.000 0.472 151 D N 1.540 121.925 120.400 -0.026 0.000 2.117 151 D HA -0.032 4.608 4.640 -0.001 0.000 0.197 151 D C 1.894 178.221 176.300 0.044 0.000 0.987 151 D CA 0.958 54.960 54.000 0.002 0.000 0.829 151 D CB -0.502 40.278 40.800 -0.033 0.000 0.961 151 D HN 0.384 nan 8.370 nan 0.000 0.460 152 L N 0.718 121.925 121.223 -0.025 0.000 2.027 152 L HA -0.081 4.258 4.340 -0.001 0.000 0.206 152 L C 2.193 179.026 176.870 -0.063 0.000 1.074 152 L CA 1.339 56.146 54.840 -0.055 0.000 0.745 152 L CB -0.642 41.345 42.059 -0.119 0.000 0.898 152 L HN -0.010 nan 8.230 nan 0.000 0.433 153 L N -1.526 119.678 121.223 -0.032 0.000 2.079 153 L HA -0.247 4.093 4.340 -0.001 0.000 0.210 153 L C 2.474 179.333 176.870 -0.019 0.000 1.081 153 L CA 1.543 56.363 54.840 -0.033 0.000 0.752 153 L CB -0.761 41.298 42.059 0.001 0.000 0.896 153 L HN 0.323 nan 8.230 nan 0.000 0.433 154 F N 0.702 120.597 119.950 -0.092 0.000 2.102 154 F HA -0.232 4.294 4.527 -0.001 0.000 0.298 154 F C 2.196 177.939 175.800 -0.096 0.000 1.105 154 F CA 1.582 59.532 58.000 -0.084 0.000 1.239 154 F CB -0.234 38.722 39.000 -0.074 0.000 0.991 154 F HN -0.137 nan 8.300 nan 0.000 0.474 155 L N -0.272 120.900 121.223 -0.084 0.000 2.046 155 L HA -0.240 4.100 4.340 -0.001 0.000 0.208 155 L C 2.500 179.176 176.870 -0.323 0.000 1.077 155 L CA 1.129 55.856 54.840 -0.188 0.000 0.747 155 L CB -0.763 41.283 42.059 -0.021 0.000 0.896 155 L HN 0.221 nan 8.230 nan 0.000 0.432 156 L N -0.512 120.496 121.223 -0.358 0.000 2.083 156 L HA -0.216 4.124 4.340 -0.001 0.000 0.209 156 L C 2.869 179.558 176.870 -0.302 0.000 1.083 156 L CA 1.180 55.761 54.840 -0.431 0.000 0.752 156 L CB -0.772 41.072 42.059 -0.358 0.000 0.899 156 L HN 0.258 nan 8.230 nan 0.000 0.433 157 A N -0.116 122.538 122.820 -0.275 0.000 1.902 157 A HA -0.161 4.158 4.320 -0.001 0.000 0.217 157 A C 2.377 179.800 177.584 -0.268 0.000 1.181 157 A CA 1.181 53.073 52.037 -0.241 0.000 0.623 157 A CB -0.335 18.525 19.000 -0.233 0.000 0.818 157 A HN 0.255 nan 8.150 nan 0.000 0.443 158 R N -0.362 119.908 120.500 -0.383 0.000 2.092 158 R HA -0.052 4.287 4.340 -0.001 0.000 0.231 158 R C 2.091 178.277 176.300 -0.191 0.000 1.119 158 R CA 1.348 57.254 56.100 -0.323 0.000 0.970 158 R CB -1.355 28.685 30.300 -0.433 0.000 0.864 158 R HN 0.424 nan 8.270 nan 0.000 0.440 159 V N 1.813 121.615 119.914 -0.187 0.000 2.343 159 V HA -0.218 3.901 4.120 -0.001 0.000 0.247 159 V C 2.460 178.502 176.094 -0.087 0.000 1.051 159 V CA 1.597 63.832 62.300 -0.108 0.000 1.036 159 V CB -0.444 31.303 31.823 -0.127 0.000 0.654 159 V HN 0.189 nan 8.190 nan 0.000 0.451 160 I N -0.068 120.434 120.570 -0.113 0.000 2.208 160 I HA -0.271 3.899 4.170 -0.001 0.000 0.245 160 I C 2.523 178.605 176.117 -0.057 0.000 1.097 160 I CA 1.753 63.009 61.300 -0.074 0.000 1.363 160 I CB -0.405 37.548 38.000 -0.078 0.000 1.051 160 I HN 0.422 nan 8.210 nan 0.000 0.413 161 E N 0.428 120.582 120.200 -0.076 0.000 2.150 161 E HA -0.102 4.248 4.350 -0.001 0.000 0.193 161 E C 0.964 177.539 176.600 -0.041 0.000 0.985 161 E CA 0.501 56.866 56.400 -0.058 0.000 0.814 161 E CB 0.134 29.790 29.700 -0.074 0.000 0.752 161 E HN 0.276 nan 8.360 nan 0.000 0.466 162 I N 0.000 120.544 120.570 -0.044 0.000 2.984 162 I HA 0.000 4.170 4.170 -0.001 0.000 0.288 162 I CA 0.000 61.285 61.300 -0.025 0.000 1.566 162 I CB 0.000 37.988 38.000 -0.020 0.000 1.214 162 I HN 0.000 nan 8.210 nan 0.000 0.494