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 2fy8_1_E DATA FIRST_RESID 115 DATA SEQUENCE SRHVVICGWS ESTLECLREL RGSEVFVLAE DENVRKKVLR SGANFVHGDP DATA SEQUENCE TRVSDLEKAN VRGARAVIVN LESDSETIHC ILGIRKIDES VRIIAEAERY DATA SEQUENCE ENIEQLRMAG ADQVISPFVI SGRLMSRSID DGYEAMFVQD VLAEESTRRM DATA SEQUENCE VEVPIPEGSK LEGVSVLDAD IHDVTGVIII GVGRGDELII DPPRDYSFRA DATA SEQUENCE GDIILGIGKP EEIERLKNYI SA 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 115 S HA 0.000 nan 4.470 nan 0.000 0.327 115 S C 0.000 174.486 174.600 -0.189 0.000 1.055 115 S CA 0.000 58.138 58.200 -0.103 0.000 1.107 115 S CB 0.000 63.168 63.200 -0.054 0.000 0.593 116 R N 1.039 121.451 120.500 -0.146 0.000 2.066 116 R HA 0.231 4.571 4.340 -0.000 0.000 0.224 116 R C 0.856 177.048 176.300 -0.180 0.000 1.122 116 R CA 1.929 57.961 56.100 -0.114 0.000 0.974 116 R CB -1.211 29.076 30.300 -0.021 0.000 0.871 116 R HN 0.893 nan 8.270 nan 0.000 0.435 117 H N -2.244 116.728 119.070 -0.162 0.000 2.671 117 H HA 0.471 5.027 4.556 -0.000 0.000 0.372 117 H C -0.569 174.649 175.328 -0.182 0.000 1.227 117 H CA -0.925 54.980 56.048 -0.238 0.000 1.426 117 H CB 0.611 30.064 29.762 -0.514 0.000 1.480 117 H HN -0.150 nan 8.280 nan 0.000 0.611 118 V N 1.777 121.675 119.914 -0.027 0.000 2.680 118 V HA 0.347 4.467 4.120 -0.000 0.000 0.309 118 V C -0.553 175.584 176.094 0.072 0.000 1.052 118 V CA -0.964 61.337 62.300 0.002 0.000 0.908 118 V CB 2.065 33.900 31.823 0.019 0.000 1.001 118 V HN 0.696 nan 8.190 nan 0.000 0.431 119 V N 5.489 125.454 119.914 0.085 0.000 2.448 119 V HA 0.537 4.657 4.120 -0.000 0.000 0.295 119 V C -0.354 175.810 176.094 0.117 0.000 1.025 119 V CA -0.414 61.962 62.300 0.126 0.000 0.859 119 V CB 1.765 33.657 31.823 0.114 0.000 0.988 119 V HN 0.651 nan 8.190 nan 0.000 0.431 120 I N 3.772 124.432 120.570 0.150 0.000 2.378 120 I HA 0.420 4.590 4.170 -0.000 0.000 0.291 120 I C -0.502 175.701 176.117 0.143 0.000 0.992 120 I CA -0.244 61.148 61.300 0.154 0.000 1.154 120 I CB 1.612 39.740 38.000 0.214 0.000 1.315 120 I HN 0.510 nan 8.210 nan 0.000 0.448 121 C N 5.572 124.943 119.300 0.118 0.000 2.264 121 C HA 0.832 5.291 4.460 -0.000 0.000 0.324 121 C C 0.741 175.812 174.990 0.134 0.000 1.267 121 C CA -0.339 58.740 59.018 0.102 0.000 1.618 121 C CB -0.376 27.401 27.740 0.061 0.000 2.278 121 C HN 1.106 nan 8.230 nan 0.000 0.499 122 G N 2.798 111.703 108.800 0.176 0.000 2.661 122 G HA2 -0.012 3.948 3.960 -0.000 0.000 0.685 122 G HA3 -0.012 3.948 3.960 -0.000 0.000 0.685 122 G C -1.139 173.983 174.900 0.370 0.000 1.298 122 G CA -0.375 44.859 45.100 0.224 0.000 0.855 122 G HN 0.983 nan 8.290 nan 0.000 0.560 123 W N 1.450 122.806 121.300 0.093 0.000 3.211 123 W HA 0.599 5.259 4.660 -0.000 0.000 0.335 123 W C 0.102 176.664 176.519 0.071 0.000 1.113 123 W CA 0.042 57.440 57.345 0.088 0.000 1.235 123 W CB 1.943 31.466 29.460 0.104 0.000 1.365 123 W HN 1.597 nan 8.180 nan 0.000 0.476 124 S N 1.925 117.340 115.700 -0.474 0.000 2.819 124 S HA 0.250 4.720 4.470 -0.000 0.000 0.299 124 S C 0.285 174.528 174.600 -0.595 0.000 1.192 124 S CA -0.425 57.538 58.200 -0.394 0.000 0.847 124 S CB 2.235 65.348 63.200 -0.146 0.000 1.224 124 S HN 0.485 nan 8.310 nan 0.000 0.537 125 E N 1.218 121.217 120.200 -0.335 0.000 2.110 125 E HA -0.017 4.333 4.350 -0.000 0.000 0.193 125 E C 1.871 178.306 176.600 -0.276 0.000 0.988 125 E CA 1.940 58.166 56.400 -0.289 0.000 0.804 125 E CB -0.664 28.936 29.700 -0.167 0.000 0.745 125 E HN 0.522 nan 8.360 nan 0.000 0.458 126 S N -0.490 115.079 115.700 -0.219 0.000 2.389 126 S HA -0.286 4.184 4.470 -0.000 0.000 0.229 126 S C 2.090 176.569 174.600 -0.202 0.000 1.048 126 S CA 2.508 60.608 58.200 -0.166 0.000 1.117 126 S CB -1.044 62.092 63.200 -0.106 0.000 1.020 126 S HN 0.737 nan 8.310 nan 0.000 0.430 127 T N 0.314 114.695 114.554 -0.289 0.000 2.915 127 T HA 0.021 4.371 4.350 -0.000 0.000 0.269 127 T C 1.746 176.228 174.700 -0.363 0.000 1.071 127 T CA 1.164 63.107 62.100 -0.262 0.000 1.132 127 T CB -0.408 68.358 68.868 -0.171 0.000 0.878 127 T HN 0.251 nan 8.240 nan 0.000 0.479 128 L N 1.002 121.849 121.223 -0.628 0.000 2.005 128 L HA 0.105 4.445 4.340 -0.000 0.000 0.207 128 L C 2.655 179.441 176.870 -0.141 0.000 1.072 128 L CA 1.844 56.446 54.840 -0.397 0.000 0.744 128 L CB -0.628 41.191 42.059 -0.401 0.000 0.895 128 L HN 0.075 nan 8.230 nan 0.000 0.433 129 E N -0.728 119.381 120.200 -0.151 0.000 2.118 129 E HA -0.256 4.094 4.350 -0.000 0.000 0.195 129 E C 2.343 178.912 176.600 -0.051 0.000 0.992 129 E CA 1.339 57.690 56.400 -0.083 0.000 0.804 129 E CB -0.868 28.778 29.700 -0.091 0.000 0.741 129 E HN 0.681 nan 8.360 nan 0.000 0.458 130 C N -0.377 118.888 119.300 -0.058 0.000 2.432 130 C HA -0.044 4.416 4.460 -0.000 0.000 0.277 130 C C 2.545 177.545 174.990 0.017 0.000 1.249 130 C CA 0.847 59.853 59.018 -0.019 0.000 1.725 130 C CB -1.155 26.576 27.740 -0.015 0.000 2.028 130 C HN 0.520 nan 8.230 nan 0.000 0.477 131 L N 0.281 121.528 121.223 0.040 0.000 2.465 131 L HA 0.014 4.354 4.340 -0.000 0.000 0.224 131 L C 2.825 179.739 176.870 0.073 0.000 1.145 131 L CA 0.708 55.602 54.840 0.091 0.000 0.834 131 L CB -0.562 41.603 42.059 0.178 0.000 0.944 131 L HN 0.383 nan 8.230 nan 0.000 0.451 132 R N 0.338 120.865 120.500 0.044 0.000 2.088 132 R HA -0.154 4.186 4.340 -0.000 0.000 0.232 132 R C 1.160 177.480 176.300 0.033 0.000 1.136 132 R CA 1.664 57.786 56.100 0.037 0.000 0.926 132 R CB -0.226 30.084 30.300 0.017 0.000 0.837 132 R HN 0.279 nan 8.270 nan 0.000 0.429 133 E N 1.495 121.709 120.200 0.023 0.000 2.354 133 E HA 0.080 4.430 4.350 -0.000 0.000 0.252 133 E C -0.495 176.121 176.600 0.026 0.000 1.330 133 E CA 0.116 56.529 56.400 0.021 0.000 1.658 133 E CB -0.188 29.519 29.700 0.012 0.000 1.460 133 E HN 0.252 nan 8.360 nan 0.000 0.435 134 L N 0.519 121.766 121.223 0.039 0.000 2.323 134 L HA 0.430 4.770 4.340 -0.000 0.000 0.265 134 L C 1.456 178.357 176.870 0.051 0.000 1.012 134 L CA -0.978 53.889 54.840 0.045 0.000 0.820 134 L CB 2.207 44.301 42.059 0.058 0.000 1.334 134 L HN 0.084 nan 8.230 nan 0.000 0.427 135 R N 0.823 121.352 120.500 0.048 0.000 2.357 135 R HA -0.053 4.287 4.340 -0.000 0.000 0.202 135 R C 1.245 177.583 176.300 0.063 0.000 1.047 135 R CA 0.981 57.109 56.100 0.048 0.000 1.034 135 R CB -0.168 30.155 30.300 0.039 0.000 0.875 135 R HN 1.056 nan 8.270 nan 0.000 0.473 136 G N -0.257 108.591 108.800 0.081 0.000 4.236 136 G HA2 -0.443 3.517 3.960 -0.000 0.000 0.222 136 G HA3 -0.443 3.517 3.960 -0.000 0.000 0.222 136 G C 1.128 176.096 174.900 0.114 0.000 1.354 136 G CA 0.787 45.946 45.100 0.098 0.000 0.966 136 G HN 0.412 nan 8.290 nan 0.000 0.624 137 S N 1.765 117.524 115.700 0.098 0.000 2.374 137 S HA -0.062 4.408 4.470 -0.000 0.000 0.227 137 S C 1.498 176.198 174.600 0.166 0.000 1.037 137 S CA 2.267 60.536 58.200 0.114 0.000 1.024 137 S CB -0.281 62.970 63.200 0.085 0.000 0.861 137 S HN 0.884 nan 8.310 nan 0.000 0.456 138 E N 0.684 120.961 120.200 0.128 0.000 2.338 138 E HA 0.328 4.678 4.350 -0.000 0.000 0.231 138 E C -0.979 175.676 176.600 0.093 0.000 1.231 138 E CA -0.212 56.248 56.400 0.099 0.000 1.490 138 E CB 0.355 30.085 29.700 0.049 0.000 1.360 138 E HN 0.064 nan 8.360 nan 0.000 0.435 139 V N 1.541 121.585 119.914 0.217 0.000 2.483 139 V HA 0.363 4.483 4.120 -0.000 0.000 0.297 139 V C -0.773 175.627 176.094 0.509 0.000 1.027 139 V CA -0.636 61.811 62.300 0.246 0.000 0.855 139 V CB 0.988 32.929 31.823 0.197 0.000 0.995 139 V HN 0.357 nan 8.190 nan 0.000 0.424 140 F N 3.535 123.524 119.950 0.065 0.000 2.426 140 F HA 0.588 5.115 4.527 -0.000 0.000 0.348 140 F C -0.005 175.813 175.800 0.029 0.000 1.124 140 F CA -1.186 56.826 58.000 0.019 0.000 1.008 140 F CB 2.137 41.118 39.000 -0.032 0.000 1.139 140 F HN 0.194 nan 8.300 nan 0.000 0.452 141 V N 5.212 125.221 119.914 0.157 0.000 2.394 141 V HA 0.304 4.423 4.120 -0.000 0.000 0.282 141 V C -0.479 175.550 176.094 -0.108 0.000 1.031 141 V CA -0.686 61.678 62.300 0.108 0.000 0.881 141 V CB 1.704 33.636 31.823 0.182 0.000 0.982 141 V HN 0.470 nan 8.190 nan 0.000 0.451 142 L N 5.124 126.311 121.223 -0.060 0.000 2.305 142 L HA 0.938 5.278 4.340 -0.000 0.000 0.284 142 L C -0.091 176.740 176.870 -0.065 0.000 1.013 142 L CA 0.067 54.805 54.840 -0.170 0.000 0.819 142 L CB 1.161 43.174 42.059 -0.077 0.000 1.227 142 L HN 0.841 nan 8.230 nan 0.000 0.417 143 A N 3.705 126.461 122.820 -0.107 0.000 2.589 143 A HA 0.516 4.836 4.320 -0.000 0.000 0.296 143 A C 0.097 177.804 177.584 0.204 0.000 1.062 143 A CA -0.295 51.818 52.037 0.127 0.000 0.686 143 A CB 1.408 20.595 19.000 0.311 0.000 1.282 143 A HN 0.728 nan 8.150 nan 0.000 0.404 144 E N 0.854 121.167 120.200 0.188 0.000 2.051 144 E HA -0.054 4.296 4.350 -0.000 0.000 0.189 144 E C 0.329 177.128 176.600 0.332 0.000 0.979 144 E CA 1.123 57.635 56.400 0.187 0.000 0.803 144 E CB 0.066 29.826 29.700 0.100 0.000 0.761 144 E HN 0.693 nan 8.360 nan 0.000 0.451 145 D N 0.341 120.890 120.400 0.249 0.000 2.401 145 D HA -0.057 4.582 4.640 -0.000 0.000 0.254 145 D C 0.686 177.061 176.300 0.124 0.000 1.192 145 D CA 0.158 54.265 54.000 0.178 0.000 0.885 145 D CB 0.978 41.857 40.800 0.131 0.000 1.147 145 D HN 0.034 nan 8.370 nan 0.000 0.478 146 E N 3.045 123.250 120.200 0.008 0.000 2.150 146 E HA -0.158 4.192 4.350 -0.000 0.000 0.193 146 E C 0.916 177.359 176.600 -0.261 0.000 0.985 146 E CA 1.120 57.392 56.400 -0.212 0.000 0.814 146 E CB -0.021 29.549 29.700 -0.218 0.000 0.752 146 E HN 0.437 nan 8.360 nan 0.000 0.466 147 N N -0.422 118.183 118.700 -0.159 0.000 2.550 147 N HA -0.072 4.668 4.740 -0.000 0.000 0.186 147 N C 1.262 176.630 175.510 -0.237 0.000 1.110 147 N CA 0.457 53.407 53.050 -0.167 0.000 0.912 147 N CB 0.151 38.592 38.487 -0.077 0.000 0.968 147 N HN 0.082 nan 8.380 nan 0.000 0.448 148 V N 0.794 120.521 119.914 -0.311 0.000 2.871 148 V HA -0.096 4.024 4.120 -0.000 0.000 0.256 148 V C 2.460 178.044 176.094 -0.851 0.000 1.082 148 V CA 0.788 62.805 62.300 -0.471 0.000 1.105 148 V CB -0.377 31.275 31.823 -0.286 0.000 0.713 148 V HN 0.290 nan 8.190 nan 0.000 0.473 149 R N 1.705 121.523 120.500 -1.137 0.000 2.112 149 R HA -0.267 4.072 4.340 -0.000 0.000 0.242 149 R C 2.413 178.279 176.300 -0.723 0.000 1.137 149 R CA 2.465 57.714 56.100 -1.419 0.000 0.944 149 R CB -0.395 29.245 30.300 -1.101 0.000 0.857 149 R HN 0.561 nan 8.270 nan 0.000 0.435 150 K N 1.013 121.130 120.400 -0.471 0.000 2.025 150 K HA -0.168 4.152 4.320 -0.000 0.000 0.207 150 K C 1.844 178.290 176.600 -0.257 0.000 1.049 150 K CA 1.793 57.906 56.287 -0.290 0.000 0.933 150 K CB -0.383 32.000 32.500 -0.194 0.000 0.714 150 K HN 0.231 nan 8.250 nan 0.000 0.438 151 K N 0.886 121.118 120.400 -0.279 0.000 2.059 151 K HA -0.134 4.186 4.320 -0.000 0.000 0.212 151 K C 2.231 178.661 176.600 -0.284 0.000 1.050 151 K CA 1.966 58.141 56.287 -0.188 0.000 0.927 151 K CB -0.272 32.154 32.500 -0.123 0.000 0.714 151 K HN -0.001 nan 8.250 nan 0.000 0.447 152 V N 1.345 120.888 119.914 -0.619 0.000 2.307 152 V HA -0.233 3.887 4.120 -0.000 0.000 0.245 152 V C 2.188 178.161 176.094 -0.202 0.000 1.045 152 V CA 1.583 63.559 62.300 -0.539 0.000 1.024 152 V CB -0.388 31.115 31.823 -0.533 0.000 0.651 152 V HN 0.291 nan 8.190 nan 0.000 0.449 153 L N 0.405 121.506 121.223 -0.203 0.000 2.012 153 L HA -0.215 4.125 4.340 -0.000 0.000 0.210 153 L C 2.673 179.508 176.870 -0.059 0.000 1.073 153 L CA 2.255 57.029 54.840 -0.109 0.000 0.748 153 L CB -0.610 41.373 42.059 -0.127 0.000 0.891 153 L HN 0.435 nan 8.230 nan 0.000 0.431 154 R N -1.034 119.431 120.500 -0.059 0.000 2.323 154 R HA 0.018 4.358 4.340 -0.000 0.000 0.198 154 R C 1.300 177.617 176.300 0.030 0.000 0.988 154 R CA 0.738 56.830 56.100 -0.013 0.000 1.041 154 R CB -0.103 30.188 30.300 -0.014 0.000 0.926 154 R HN 0.061 nan 8.270 nan 0.000 0.476 155 S N 0.129 115.858 115.700 0.047 0.000 2.577 155 S HA 0.207 4.677 4.470 -0.000 0.000 0.219 155 S C 0.906 175.559 174.600 0.088 0.000 0.962 155 S CA 0.316 58.581 58.200 0.108 0.000 0.921 155 S CB 1.023 64.361 63.200 0.230 0.000 0.789 155 S HN 0.722 nan 8.310 nan 0.000 0.497 156 G N 1.353 110.184 108.800 0.051 0.000 2.147 156 G HA2 -0.151 3.808 3.960 -0.000 0.000 0.244 156 G HA3 -0.151 3.808 3.960 -0.000 0.000 0.244 156 G C 0.047 174.989 174.900 0.070 0.000 1.005 156 G CA 0.137 45.268 45.100 0.052 0.000 0.713 156 G HN 0.824 nan 8.290 nan 0.000 0.515 157 A N -0.586 122.275 122.820 0.070 0.000 2.322 157 A HA 0.794 5.113 4.320 -0.000 0.000 0.327 157 A C 0.204 177.820 177.584 0.054 0.000 1.134 157 A CA -0.701 51.397 52.037 0.100 0.000 0.831 157 A CB 0.826 19.913 19.000 0.146 0.000 1.288 157 A HN 0.291 nan 8.150 nan 0.000 0.472 158 N N -0.075 118.656 118.700 0.051 0.000 2.530 158 N HA 0.383 5.123 4.740 -0.000 0.000 0.277 158 N C -1.662 173.816 175.510 -0.053 0.000 1.168 158 N CA 0.273 53.257 53.050 -0.110 0.000 0.979 158 N CB 1.332 39.524 38.487 -0.492 0.000 1.141 158 N HN 0.521 nan 8.380 nan 0.000 0.459 159 F N 1.725 121.538 119.950 -0.228 0.000 2.477 159 F HA 0.345 4.872 4.527 -0.000 0.000 0.335 159 F C -0.856 174.846 175.800 -0.164 0.000 1.130 159 F CA -0.751 57.141 58.000 -0.180 0.000 0.948 159 F CB 0.972 39.861 39.000 -0.184 0.000 1.154 159 F HN 0.057 nan 8.300 nan 0.000 0.439 160 V N 5.968 125.401 119.914 -0.801 0.000 2.398 160 V HA 0.216 4.336 4.120 -0.000 0.000 0.286 160 V C -0.119 175.441 176.094 -0.890 0.000 1.026 160 V CA -0.746 61.181 62.300 -0.622 0.000 0.868 160 V CB 1.206 32.820 31.823 -0.348 0.000 0.982 160 V HN 0.760 nan 8.190 nan 0.000 0.443 161 H N 3.564 122.288 119.070 -0.577 0.000 2.800 161 H HA 0.620 5.176 4.556 -0.000 0.000 0.291 161 H C 0.256 175.474 175.328 -0.183 0.000 1.076 161 H CA 0.385 56.253 56.048 -0.301 0.000 1.452 161 H CB 0.900 30.683 29.762 0.035 0.000 1.461 161 H HN 0.914 nan 8.280 nan 0.000 0.488 162 G N 3.631 112.280 108.800 -0.250 0.000 2.356 162 G HA2 -0.019 3.940 3.960 -0.000 0.000 0.294 162 G HA3 -0.019 3.940 3.960 -0.000 0.000 0.294 162 G C -1.808 173.009 174.900 -0.138 0.000 1.423 162 G CA -0.822 44.135 45.100 -0.239 0.000 0.806 162 G HN 0.561 nan 8.290 nan 0.000 0.527 163 D N 0.407 120.739 120.400 -0.113 0.000 2.396 163 D HA 0.494 5.134 4.640 -0.000 0.000 0.225 163 D C -1.420 174.843 176.300 -0.060 0.000 1.121 163 D CA -2.257 51.705 54.000 -0.065 0.000 0.853 163 D CB 2.053 42.818 40.800 -0.059 0.000 1.043 163 D HN -0.039 nan 8.370 nan 0.000 0.500 164 P HA -0.057 nan 4.420 nan 0.000 0.228 164 P C 1.027 178.272 177.300 -0.092 0.000 1.151 164 P CA 0.965 64.038 63.100 -0.044 0.000 0.770 164 P CB 0.125 31.822 31.700 -0.005 0.000 0.786 165 T N -4.432 110.054 114.554 -0.113 0.000 3.081 165 T HA 0.112 4.461 4.350 -0.000 0.000 0.250 165 T C 0.825 175.351 174.700 -0.290 0.000 1.100 165 T CA -0.235 61.702 62.100 -0.271 0.000 1.038 165 T CB -0.263 68.513 68.868 -0.154 0.000 0.962 165 T HN -0.108 nan 8.240 nan 0.000 0.516 166 R N 0.959 121.374 120.500 -0.142 0.000 2.229 166 R HA 0.569 4.908 4.340 -0.000 0.000 0.332 166 R C 0.879 177.129 176.300 -0.083 0.000 0.989 166 R CA -0.446 55.599 56.100 -0.092 0.000 0.842 166 R CB 0.546 30.812 30.300 -0.057 0.000 1.119 166 R HN -0.038 nan 8.270 nan 0.000 0.456 167 V N 3.000 122.873 119.914 -0.069 0.000 2.324 167 V HA -0.301 3.819 4.120 -0.000 0.000 0.250 167 V C 1.948 178.020 176.094 -0.037 0.000 1.060 167 V CA 2.590 64.859 62.300 -0.051 0.000 1.042 167 V CB -0.524 31.280 31.823 -0.031 0.000 0.650 167 V HN 0.987 nan 8.190 nan 0.000 0.450 168 S N -0.597 115.083 115.700 -0.032 0.000 2.402 168 S HA -0.212 4.258 4.470 -0.000 0.000 0.229 168 S C 1.624 176.203 174.600 -0.035 0.000 1.021 168 S CA 1.468 59.652 58.200 -0.027 0.000 0.974 168 S CB -0.460 62.725 63.200 -0.024 0.000 0.800 168 S HN 0.582 nan 8.310 nan 0.000 0.484 169 D N 1.760 122.132 120.400 -0.047 0.000 2.178 169 D HA 0.083 4.723 4.640 -0.000 0.000 0.202 169 D C 1.903 178.174 176.300 -0.048 0.000 0.974 169 D CA 0.702 54.667 54.000 -0.058 0.000 0.841 169 D CB -0.355 40.399 40.800 -0.077 0.000 0.953 169 D HN 0.383 nan 8.370 nan 0.000 0.478 170 L N 0.762 121.960 121.223 -0.042 0.000 1.994 170 L HA -0.152 4.187 4.340 -0.000 0.000 0.208 170 L C 2.345 179.211 176.870 -0.006 0.000 1.071 170 L CA 1.192 56.017 54.840 -0.024 0.000 0.745 170 L CB -0.397 41.643 42.059 -0.030 0.000 0.892 170 L HN -0.011 nan 8.230 nan 0.000 0.431 171 E N 0.101 120.296 120.200 -0.009 0.000 2.065 171 E HA -0.316 4.034 4.350 -0.000 0.000 0.201 171 E C 2.216 178.820 176.600 0.005 0.000 1.016 171 E CA 1.512 57.913 56.400 0.001 0.000 0.818 171 E CB -0.164 29.533 29.700 -0.004 0.000 0.749 171 E HN 0.275 nan 8.360 nan 0.000 0.453 172 K N 0.320 120.715 120.400 -0.008 0.000 2.113 172 K HA -0.152 4.168 4.320 -0.000 0.000 0.208 172 K C 1.805 178.409 176.600 0.006 0.000 1.047 172 K CA 1.253 57.533 56.287 -0.011 0.000 0.928 172 K CB -0.107 32.372 32.500 -0.035 0.000 0.716 172 K HN 0.095 nan 8.250 nan 0.000 0.446 173 A N 1.163 123.992 122.820 0.015 0.000 2.252 173 A HA -0.008 4.312 4.320 -0.000 0.000 0.207 173 A C -0.026 177.629 177.584 0.119 0.000 1.194 173 A CA 0.274 52.352 52.037 0.070 0.000 0.809 173 A CB -0.203 18.822 19.000 0.041 0.000 0.814 173 A HN 0.542 nan 8.150 nan 0.000 0.482 174 N N -1.499 117.242 118.700 0.068 0.000 2.780 174 N HA -0.155 4.585 4.740 -0.000 0.000 0.248 174 N C 0.809 176.404 175.510 0.141 0.000 1.102 174 N CA 0.811 53.897 53.050 0.060 0.000 0.697 174 N CB -1.870 36.546 38.487 -0.117 0.000 1.028 174 N HN 0.265 nan 8.380 nan 0.000 0.554 175 V N -0.155 119.812 119.914 0.089 0.000 2.392 175 V HA -0.312 3.808 4.120 -0.000 0.000 0.249 175 V C 2.530 178.659 176.094 0.058 0.000 1.059 175 V CA 2.383 64.726 62.300 0.071 0.000 1.051 175 V CB -0.323 31.521 31.823 0.034 0.000 0.658 175 V HN 0.419 nan 8.190 nan 0.000 0.455 176 R N 1.409 121.942 120.500 0.056 0.000 2.335 176 R HA -0.241 4.099 4.340 -0.000 0.000 0.219 176 R C 1.709 178.016 176.300 0.012 0.000 1.088 176 R CA 2.384 58.505 56.100 0.034 0.000 0.828 176 R CB -1.328 28.996 30.300 0.041 0.000 0.902 176 R HN 0.507 nan 8.270 nan 0.000 0.409 177 G N -1.447 107.359 108.800 0.010 0.000 3.820 177 G HA2 0.545 4.504 3.960 -0.000 0.000 0.293 177 G HA3 0.545 4.504 3.960 -0.000 0.000 0.293 177 G C -0.495 174.301 174.900 -0.174 0.000 1.152 177 G CA 0.134 45.203 45.100 -0.053 0.000 0.921 177 G HN 0.641 nan 8.290 nan 0.000 0.544 178 A N 0.085 122.786 122.820 -0.198 0.000 2.445 178 A HA 0.415 4.735 4.320 -0.000 0.000 0.242 178 A C 1.571 178.995 177.584 -0.268 0.000 1.075 178 A CA -0.157 51.635 52.037 -0.408 0.000 0.777 178 A CB 0.416 19.308 19.000 -0.180 0.000 1.013 178 A HN 0.435 nan 8.150 nan 0.000 0.493 179 R N 0.648 120.968 120.500 -0.301 0.000 2.105 179 R HA 0.071 4.410 4.340 -0.000 0.000 0.239 179 R C 0.491 176.731 176.300 -0.100 0.000 1.135 179 R CA 1.710 57.709 56.100 -0.168 0.000 0.967 179 R CB -0.120 30.089 30.300 -0.151 0.000 0.861 179 R HN 1.039 nan 8.270 nan 0.000 0.442 180 A N -1.115 121.653 122.820 -0.087 0.000 2.597 180 A HA 0.511 4.831 4.320 -0.000 0.000 0.292 180 A C -1.674 175.898 177.584 -0.019 0.000 1.057 180 A CA -0.776 51.236 52.037 -0.041 0.000 0.674 180 A CB 1.829 20.815 19.000 -0.023 0.000 1.278 180 A HN -0.024 nan 8.150 nan 0.000 0.416 181 V N 1.736 121.650 119.914 -0.000 0.000 2.487 181 V HA 0.485 4.605 4.120 -0.000 0.000 0.298 181 V C -0.544 175.567 176.094 0.028 0.000 1.028 181 V CA -0.189 62.124 62.300 0.022 0.000 0.860 181 V CB 1.401 33.237 31.823 0.021 0.000 0.991 181 V HN 0.674 nan 8.190 nan 0.000 0.427 182 I N 4.937 125.534 120.570 0.045 0.000 2.321 182 I HA 0.458 4.628 4.170 -0.000 0.000 0.291 182 I C -0.541 175.610 176.117 0.057 0.000 0.998 182 I CA -0.642 60.687 61.300 0.047 0.000 1.227 182 I CB 1.826 39.858 38.000 0.054 0.000 1.368 182 I HN 0.287 nan 8.210 nan 0.000 0.466 183 V N 5.662 125.604 119.914 0.047 0.000 2.378 183 V HA 0.416 4.536 4.120 -0.000 0.000 0.288 183 V C -0.415 175.710 176.094 0.053 0.000 1.016 183 V CA -0.529 61.801 62.300 0.049 0.000 0.840 183 V CB 1.428 33.272 31.823 0.036 0.000 0.994 183 V HN 0.721 nan 8.190 nan 0.000 0.431 184 N N 5.194 123.934 118.700 0.066 0.000 2.653 184 N HA 0.484 5.224 4.740 -0.000 0.000 0.261 184 N C -1.233 174.325 175.510 0.080 0.000 1.216 184 N CA -0.233 52.857 53.050 0.067 0.000 0.784 184 N CB 0.853 39.374 38.487 0.056 0.000 1.327 184 N HN 0.585 nan 8.380 nan 0.000 0.539 185 L N 0.951 122.217 121.223 0.071 0.000 2.335 185 L HA 0.497 4.836 4.340 -0.000 0.000 0.268 185 L C 1.517 178.427 176.870 0.067 0.000 1.016 185 L CA -0.926 53.959 54.840 0.075 0.000 0.805 185 L CB 0.974 43.071 42.059 0.064 0.000 1.311 185 L HN 0.355 nan 8.230 nan 0.000 0.456 186 E N 0.370 120.612 120.200 0.068 0.000 2.267 186 E HA -0.093 4.257 4.350 -0.000 0.000 0.197 186 E C 0.314 176.932 176.600 0.030 0.000 0.998 186 E CA 0.759 57.194 56.400 0.058 0.000 0.830 186 E CB 0.035 29.771 29.700 0.060 0.000 0.751 186 E HN 0.600 nan 8.360 nan 0.000 0.491 187 S N -1.039 114.675 115.700 0.024 0.000 2.596 187 S HA 0.255 4.725 4.470 -0.000 0.000 0.270 187 S C 0.157 174.759 174.600 0.003 0.000 1.155 187 S CA -0.874 57.324 58.200 -0.003 0.000 0.827 187 S CB 1.791 64.988 63.200 -0.004 0.000 1.130 187 S HN -0.302 nan 8.310 nan 0.000 0.467 188 D N 1.682 122.071 120.400 -0.017 0.000 2.149 188 D HA -0.053 4.586 4.640 -0.000 0.000 0.198 188 D C 1.888 178.195 176.300 0.011 0.000 0.990 188 D CA 1.699 55.694 54.000 -0.007 0.000 0.839 188 D CB -0.430 40.355 40.800 -0.024 0.000 0.948 188 D HN 0.512 nan 8.370 nan 0.000 0.460 189 S N 0.761 116.467 115.700 0.009 0.000 2.359 189 S HA -0.178 4.292 4.470 -0.000 0.000 0.224 189 S C 1.812 176.448 174.600 0.060 0.000 1.035 189 S CA 1.098 59.309 58.200 0.019 0.000 1.018 189 S CB -0.174 63.029 63.200 0.006 0.000 0.876 189 S HN 0.422 nan 8.310 nan 0.000 0.448 190 E N 0.445 120.684 120.200 0.065 0.000 2.107 190 E HA -0.075 4.275 4.350 -0.000 0.000 0.191 190 E C 2.165 178.817 176.600 0.087 0.000 0.982 190 E CA 1.349 57.807 56.400 0.097 0.000 0.809 190 E CB -0.415 29.329 29.700 0.074 0.000 0.756 190 E HN 0.422 nan 8.360 nan 0.000 0.459 191 T N 1.999 116.588 114.554 0.059 0.000 2.652 191 T HA -0.150 4.200 4.350 -0.000 0.000 0.267 191 T C 2.073 176.804 174.700 0.052 0.000 1.039 191 T CA 1.049 63.177 62.100 0.047 0.000 1.153 191 T CB -0.264 68.625 68.868 0.036 0.000 0.863 191 T HN 0.092 nan 8.240 nan 0.000 0.428 192 I N 0.277 120.881 120.570 0.058 0.000 2.163 192 I HA -0.252 3.918 4.170 -0.000 0.000 0.243 192 I C 2.541 178.724 176.117 0.110 0.000 1.085 192 I CA 1.652 62.988 61.300 0.060 0.000 1.347 192 I CB -0.477 37.548 38.000 0.041 0.000 1.044 192 I HN 0.429 nan 8.210 nan 0.000 0.408 193 H N -0.266 118.805 119.070 0.002 0.000 2.387 193 H HA -0.258 4.298 4.556 -0.000 0.000 0.299 193 H C 2.526 177.857 175.328 0.006 0.000 1.090 193 H CA 1.642 57.692 56.048 0.003 0.000 1.332 193 H CB 0.170 29.934 29.762 0.003 0.000 1.386 193 H HN 0.530 nan 8.280 nan 0.000 0.516 194 C N 0.557 119.846 119.300 -0.018 0.000 2.432 194 C HA -0.122 4.337 4.460 -0.000 0.000 0.277 194 C C 2.741 177.706 174.990 -0.043 0.000 1.249 194 C CA 0.987 59.955 59.018 -0.083 0.000 1.725 194 C CB -1.252 26.473 27.740 -0.026 0.000 2.028 194 C HN 0.591 nan 8.230 nan 0.000 0.477 195 I N 0.864 121.435 120.570 0.002 0.000 2.151 195 I HA -0.245 3.925 4.170 -0.000 0.000 0.243 195 I C 2.467 178.589 176.117 0.010 0.000 1.080 195 I CA 1.776 63.081 61.300 0.009 0.000 1.339 195 I CB -0.451 37.560 38.000 0.018 0.000 1.039 195 I HN 0.369 nan 8.210 nan 0.000 0.409 196 L N 0.324 121.566 121.223 0.031 0.000 2.079 196 L HA -0.167 4.173 4.340 -0.000 0.000 0.210 196 L C 2.691 179.570 176.870 0.015 0.000 1.081 196 L CA 1.616 56.482 54.840 0.044 0.000 0.752 196 L CB -1.260 40.862 42.059 0.104 0.000 0.896 196 L HN 0.346 nan 8.230 nan 0.000 0.433 197 G N 0.508 109.290 108.800 -0.029 0.000 2.459 197 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.217 197 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.217 197 G C 1.569 176.452 174.900 -0.029 0.000 1.183 197 G CA 1.023 46.089 45.100 -0.057 0.000 0.776 197 G HN 0.302 nan 8.290 nan 0.000 0.552 198 I N 0.374 120.929 120.570 -0.025 0.000 2.151 198 I HA -0.204 3.966 4.170 -0.000 0.000 0.243 198 I C 2.996 179.110 176.117 -0.005 0.000 1.080 198 I CA 1.096 62.389 61.300 -0.011 0.000 1.339 198 I CB -0.188 37.808 38.000 -0.006 0.000 1.039 198 I HN 0.032 nan 8.210 nan 0.000 0.409 199 R N 0.665 121.164 120.500 -0.001 0.000 2.120 199 R HA -0.133 4.207 4.340 -0.000 0.000 0.234 199 R C 2.170 178.471 176.300 0.002 0.000 1.123 199 R CA 0.885 56.986 56.100 0.002 0.000 0.975 199 R CB -0.537 29.767 30.300 0.005 0.000 0.866 199 R HN 0.310 nan 8.270 nan 0.000 0.446 200 K N 0.911 121.312 120.400 0.002 0.000 2.147 200 K HA -0.025 4.295 4.320 -0.000 0.000 0.205 200 K C 2.047 178.647 176.600 0.000 0.000 1.049 200 K CA 1.010 57.299 56.287 0.003 0.000 0.936 200 K CB -0.072 32.430 32.500 0.004 0.000 0.722 200 K HN 0.242 nan 8.250 nan 0.000 0.446 201 I N -0.333 120.236 120.570 -0.002 0.000 2.494 201 I HA -0.087 4.083 4.170 -0.000 0.000 0.250 201 I C 0.348 176.465 176.117 0.000 0.000 1.112 201 I CA 0.417 61.716 61.300 -0.001 0.000 1.438 201 I CB 0.205 38.204 38.000 -0.002 0.000 1.111 201 I HN -0.027 nan 8.210 nan 0.000 0.431 202 D N 0.323 120.722 120.400 -0.001 0.000 2.613 202 D HA 0.117 4.757 4.640 -0.000 0.000 0.230 202 D C 0.083 176.381 176.300 -0.004 0.000 1.365 202 D CA -0.230 53.769 54.000 -0.003 0.000 0.976 202 D CB 1.336 42.133 40.800 -0.005 0.000 1.415 202 D HN 0.043 nan 8.370 nan 0.000 0.589 203 E N 0.973 121.171 120.200 -0.003 0.000 2.418 203 E HA -0.011 4.339 4.350 -0.000 0.000 0.197 203 E C 0.875 177.472 176.600 -0.005 0.000 1.026 203 E CA 0.556 56.954 56.400 -0.003 0.000 0.862 203 E CB 0.494 30.193 29.700 -0.002 0.000 0.799 203 E HN 0.281 nan 8.360 nan 0.000 0.518 204 S N -0.072 115.623 115.700 -0.008 0.000 2.506 204 S HA 0.026 4.496 4.470 -0.000 0.000 0.230 204 S C 0.736 175.327 174.600 -0.015 0.000 1.066 204 S CA -0.351 57.843 58.200 -0.011 0.000 0.940 204 S CB 0.520 63.713 63.200 -0.013 0.000 0.818 204 S HN 0.109 nan 8.310 nan 0.000 0.518 205 V N 4.022 123.926 119.914 -0.018 0.000 2.790 205 V HA -0.020 4.100 4.120 -0.000 0.000 0.304 205 V C 0.522 176.605 176.094 -0.018 0.000 1.142 205 V CA 0.243 62.528 62.300 -0.025 0.000 1.282 205 V CB 0.121 31.929 31.823 -0.026 0.000 0.877 205 V HN 0.370 nan 8.190 nan 0.000 0.504 206 R N 6.020 126.507 120.500 -0.022 0.000 2.449 206 R HA 0.351 4.691 4.340 -0.000 0.000 0.296 206 R C -0.566 175.728 176.300 -0.009 0.000 1.047 206 R CA -0.061 56.030 56.100 -0.015 0.000 1.018 206 R CB 0.219 30.508 30.300 -0.017 0.000 0.962 206 R HN 0.763 nan 8.270 nan 0.000 0.428 207 I N 6.800 127.368 120.570 -0.003 0.000 2.382 207 I HA 0.277 4.447 4.170 -0.000 0.000 0.286 207 I C -0.503 175.618 176.117 0.007 0.000 1.002 207 I CA -0.751 60.551 61.300 0.003 0.000 1.135 207 I CB 1.740 39.743 38.000 0.005 0.000 1.288 207 I HN 0.535 nan 8.210 nan 0.000 0.448 208 I N 6.014 126.591 120.570 0.011 0.000 2.354 208 I HA 0.663 4.833 4.170 -0.000 0.000 0.292 208 I C 0.086 176.215 176.117 0.020 0.000 0.989 208 I CA -0.190 61.118 61.300 0.014 0.000 1.188 208 I CB 1.689 39.698 38.000 0.014 0.000 1.342 208 I HN 0.598 nan 8.210 nan 0.000 0.457 209 A N 5.140 127.971 122.820 0.019 0.000 2.393 209 A HA 0.599 4.919 4.320 -0.000 0.000 0.306 209 A C -0.731 176.871 177.584 0.029 0.000 1.050 209 A CA -0.601 51.451 52.037 0.024 0.000 0.724 209 A CB 1.346 20.358 19.000 0.020 0.000 1.248 209 A HN 0.732 nan 8.150 nan 0.000 0.424 210 E N 1.688 121.911 120.200 0.039 0.000 2.301 210 E HA 0.638 4.987 4.350 -0.000 0.000 0.275 210 E C -0.217 176.417 176.600 0.058 0.000 1.030 210 E CA -0.405 56.028 56.400 0.055 0.000 0.852 210 E CB 1.211 30.952 29.700 0.067 0.000 1.060 210 E HN 0.882 nan 8.360 nan 0.000 0.401 211 A N 3.724 126.585 122.820 0.069 0.000 2.374 211 A HA 0.251 4.571 4.320 -0.000 0.000 0.317 211 A C 0.280 177.910 177.584 0.077 0.000 1.094 211 A CA -0.579 51.487 52.037 0.048 0.000 0.765 211 A CB 1.651 20.662 19.000 0.018 0.000 1.268 211 A HN 0.933 nan 8.150 nan 0.000 0.438 212 E N 1.152 121.343 120.200 -0.015 0.000 2.110 212 E HA 0.072 4.422 4.350 -0.000 0.000 0.193 212 E C 0.285 176.822 176.600 -0.105 0.000 0.950 212 E CA 0.256 56.555 56.400 -0.168 0.000 0.840 212 E CB 0.223 29.692 29.700 -0.384 0.000 0.809 212 E HN 0.693 nan 8.360 nan 0.000 0.465 213 R N -0.029 120.433 120.500 -0.064 0.000 2.428 213 R HA 0.139 4.479 4.340 -0.000 0.000 0.294 213 R C 0.432 176.769 176.300 0.062 0.000 1.000 213 R CA -0.338 55.760 56.100 -0.002 0.000 0.960 213 R CB 0.759 31.048 30.300 -0.019 0.000 1.076 213 R HN 0.189 nan 8.270 nan 0.000 0.475 214 Y N 2.973 123.272 120.300 -0.003 0.000 2.114 214 Y HA -0.284 4.266 4.550 -0.000 0.000 0.284 214 Y C 1.866 177.768 175.900 0.005 0.000 1.143 214 Y CA 2.342 60.448 58.100 0.010 0.000 1.135 214 Y CB 0.132 38.601 38.460 0.015 0.000 0.980 214 Y HN 0.732 nan 8.280 nan 0.000 0.499 215 E N -0.846 119.416 120.200 0.102 0.000 2.233 215 E HA -0.268 4.082 4.350 -0.000 0.000 0.199 215 E C 1.212 177.771 176.600 -0.068 0.000 1.004 215 E CA 1.588 57.998 56.400 0.017 0.000 0.819 215 E CB -0.525 29.209 29.700 0.057 0.000 0.738 215 E HN 0.471 nan 8.360 nan 0.000 0.478 216 N N 0.258 118.918 118.700 -0.067 0.000 2.336 216 N HA 0.132 4.872 4.740 -0.000 0.000 0.189 216 N C 1.458 176.915 175.510 -0.088 0.000 1.113 216 N CA 0.187 53.199 53.050 -0.063 0.000 0.858 216 N CB 0.196 38.661 38.487 -0.037 0.000 0.970 216 N HN 0.288 nan 8.380 nan 0.000 0.471 217 I N 0.842 121.316 120.570 -0.160 0.000 2.179 217 I HA -0.226 3.944 4.170 -0.000 0.000 0.242 217 I C 2.345 178.391 176.117 -0.119 0.000 1.088 217 I CA 1.151 62.357 61.300 -0.156 0.000 1.357 217 I CB 0.045 37.891 38.000 -0.256 0.000 1.051 217 I HN -0.046 nan 8.210 nan 0.000 0.409 218 E N 0.469 120.590 120.200 -0.133 0.000 2.153 218 E HA -0.211 4.139 4.350 -0.000 0.000 0.194 218 E C 2.140 178.709 176.600 -0.052 0.000 0.988 218 E CA 1.180 57.530 56.400 -0.083 0.000 0.811 218 E CB -0.023 29.631 29.700 -0.077 0.000 0.746 218 E HN 0.350 nan 8.360 nan 0.000 0.466 219 Q N -0.469 119.302 119.800 -0.049 0.000 2.119 219 Q HA -0.083 4.257 4.340 -0.000 0.000 0.201 219 Q C 2.174 178.163 176.000 -0.019 0.000 0.972 219 Q CA 0.755 56.541 55.803 -0.029 0.000 0.847 219 Q CB -0.301 28.422 28.738 -0.025 0.000 0.903 219 Q HN 0.288 nan 8.270 nan 0.000 0.433 220 L N 0.405 121.614 121.223 -0.023 0.000 2.131 220 L HA -0.131 4.209 4.340 -0.000 0.000 0.210 220 L C 2.456 179.320 176.870 -0.010 0.000 1.092 220 L CA 1.496 56.329 54.840 -0.011 0.000 0.759 220 L CB -0.396 41.656 42.059 -0.012 0.000 0.903 220 L HN 0.098 nan 8.230 nan 0.000 0.435 221 R N -1.342 119.146 120.500 -0.020 0.000 2.062 221 R HA -0.086 4.254 4.340 -0.000 0.000 0.229 221 R C 2.266 178.560 176.300 -0.010 0.000 1.128 221 R CA 1.402 57.493 56.100 -0.016 0.000 0.960 221 R CB -0.289 29.997 30.300 -0.023 0.000 0.855 221 R HN 0.269 nan 8.270 nan 0.000 0.432 222 M N -0.186 119.407 119.600 -0.012 0.000 2.159 222 M HA -0.139 4.341 4.480 -0.000 0.000 0.263 222 M C 2.290 178.589 176.300 -0.000 0.000 1.063 222 M CA 1.741 57.037 55.300 -0.007 0.000 1.110 222 M CB -0.106 32.489 32.600 -0.008 0.000 1.374 222 M HN 0.213 nan 8.290 nan 0.000 0.411 223 A N -0.558 122.263 122.820 0.002 0.000 2.067 223 A HA 0.188 4.508 4.320 -0.000 0.000 0.219 223 A C 1.702 179.291 177.584 0.009 0.000 1.158 223 A CA 1.371 53.414 52.037 0.011 0.000 0.661 223 A CB -0.683 18.327 19.000 0.018 0.000 0.801 223 A HN 0.660 nan 8.150 nan 0.000 0.452 224 G N -2.810 105.992 108.800 0.004 0.000 2.148 224 G HA2 0.282 4.242 3.960 -0.000 0.000 0.120 224 G HA3 0.282 4.242 3.960 -0.000 0.000 0.120 224 G C 0.106 175.008 174.900 0.002 0.000 1.034 224 G CA -0.022 45.080 45.100 0.003 0.000 0.710 224 G HN 1.368 nan 8.290 nan 0.000 0.495 225 A N 0.544 123.365 122.820 0.001 0.000 2.354 225 A HA 0.572 4.891 4.320 -0.000 0.000 0.281 225 A C 1.185 178.769 177.584 -0.000 0.000 1.174 225 A CA 0.452 52.490 52.037 0.002 0.000 0.828 225 A CB 0.278 19.280 19.000 0.003 0.000 1.099 225 A HN 0.249 nan 8.150 nan 0.000 0.516 226 D N 0.649 121.050 120.400 0.000 0.000 2.219 226 D HA -0.072 4.568 4.640 -0.000 0.000 0.205 226 D C 0.432 176.732 176.300 0.001 0.000 0.970 226 D CA 1.392 55.392 54.000 0.000 0.000 0.851 226 D CB 0.382 41.182 40.800 -0.001 0.000 0.943 226 D HN 0.642 nan 8.370 nan 0.000 0.488 227 Q N 0.242 120.044 119.800 0.003 0.000 2.284 227 Q HA 0.350 4.690 4.340 -0.000 0.000 0.269 227 Q C -1.810 174.194 176.000 0.006 0.000 1.026 227 Q CA -0.489 55.316 55.803 0.004 0.000 0.831 227 Q CB 2.430 31.172 28.738 0.006 0.000 1.322 227 Q HN -0.236 nan 8.270 nan 0.000 0.419 228 V N 5.135 125.052 119.914 0.004 0.000 2.628 228 V HA 0.647 4.767 4.120 -0.000 0.000 0.306 228 V C -0.391 175.711 176.094 0.014 0.000 1.045 228 V CA -0.599 61.705 62.300 0.006 0.000 0.905 228 V CB 1.825 33.644 31.823 -0.007 0.000 0.997 228 V HN 0.777 nan 8.190 nan 0.000 0.436 229 I N 2.621 123.205 120.570 0.024 0.000 2.509 229 I HA 0.463 4.633 4.170 -0.000 0.000 0.293 229 I C -0.106 176.045 176.117 0.057 0.000 1.020 229 I CA -0.222 61.098 61.300 0.034 0.000 1.088 229 I CB 2.325 40.342 38.000 0.028 0.000 1.267 229 I HN 0.517 nan 8.210 nan 0.000 0.430 230 S N 6.569 122.311 115.700 0.071 0.000 2.080 230 S HA 0.246 4.716 4.470 -0.000 0.000 0.162 230 S C -1.813 172.864 174.600 0.128 0.000 1.618 230 S CA -1.056 57.214 58.200 0.117 0.000 1.200 230 S CB 0.327 63.601 63.200 0.124 0.000 1.135 230 S HN 0.512 nan 8.310 nan 0.000 0.455 231 P HA -0.111 nan 4.420 nan 0.000 0.215 231 P C 0.993 178.292 177.300 -0.000 0.000 1.153 231 P CA 1.185 64.289 63.100 0.007 0.000 0.853 231 P CB -0.056 31.592 31.700 -0.087 0.000 0.788 232 F N -0.267 119.696 119.950 0.021 0.000 2.216 232 F HA -0.137 4.390 4.527 -0.000 0.000 0.300 232 F C 2.494 178.315 175.800 0.035 0.000 1.085 232 F CA 0.987 59.002 58.000 0.024 0.000 1.326 232 F CB -1.130 37.886 39.000 0.026 0.000 1.027 232 F HN -0.272 nan 8.300 nan 0.000 0.497 233 V N -0.010 120.056 119.914 0.253 0.000 2.323 233 V HA -0.254 3.866 4.120 -0.000 0.000 0.244 233 V C 2.234 178.397 176.094 0.113 0.000 1.041 233 V CA 1.485 63.894 62.300 0.181 0.000 1.025 233 V CB -0.593 31.370 31.823 0.234 0.000 0.656 233 V HN 0.227 nan 8.190 nan 0.000 0.451 234 I N 0.361 120.989 120.570 0.097 0.000 2.087 234 I HA -0.332 3.838 4.170 -0.000 0.000 0.240 234 I C 2.807 178.943 176.117 0.032 0.000 1.054 234 I CA 2.183 63.517 61.300 0.057 0.000 1.311 234 I CB -0.498 37.526 38.000 0.039 0.000 1.024 234 I HN 0.337 nan 8.210 nan 0.000 0.402 235 S N 0.512 116.220 115.700 0.013 0.000 2.353 235 S HA -0.179 4.291 4.470 -0.000 0.000 0.222 235 S C 2.189 176.797 174.600 0.014 0.000 1.035 235 S CA 1.755 59.948 58.200 -0.013 0.000 1.025 235 S CB -0.908 62.249 63.200 -0.072 0.000 0.902 235 S HN 0.586 nan 8.310 nan 0.000 0.440 236 G N 1.565 110.393 108.800 0.046 0.000 2.469 236 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.219 236 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.219 236 G C 1.681 176.595 174.900 0.023 0.000 1.150 236 G CA 0.672 45.800 45.100 0.045 0.000 0.763 236 G HN 0.507 nan 8.290 nan 0.000 0.561 237 R N -0.343 120.170 120.500 0.022 0.000 2.075 237 R HA 0.198 4.538 4.340 -0.000 0.000 0.226 237 R C 2.662 178.969 176.300 0.011 0.000 1.114 237 R CA 0.390 56.496 56.100 0.010 0.000 0.972 237 R CB -0.523 29.782 30.300 0.008 0.000 0.869 237 R HN 0.339 nan 8.270 nan 0.000 0.437 238 L N 0.520 121.753 121.223 0.016 0.000 2.127 238 L HA -0.193 4.146 4.340 -0.000 0.000 0.211 238 L C 2.569 179.441 176.870 0.003 0.000 1.089 238 L CA 1.294 56.143 54.840 0.014 0.000 0.757 238 L CB -0.390 41.677 42.059 0.014 0.000 0.899 238 L HN 0.222 nan 8.230 nan 0.000 0.434 239 M N -0.332 119.268 119.600 0.000 0.000 2.065 239 M HA -0.219 4.261 4.480 -0.000 0.000 0.259 239 M C 2.610 178.907 176.300 -0.005 0.000 1.069 239 M CA 2.434 57.731 55.300 -0.004 0.000 1.110 239 M CB -0.349 32.251 32.600 0.000 0.000 1.328 239 M HN 0.383 nan 8.290 nan 0.000 0.405 240 S N -0.423 115.275 115.700 -0.002 0.000 2.453 240 S HA -0.071 4.398 4.470 -0.000 0.000 0.231 240 S C 1.683 176.280 174.600 -0.004 0.000 1.005 240 S CA 0.748 58.946 58.200 -0.005 0.000 0.949 240 S CB -0.369 62.828 63.200 -0.006 0.000 0.774 240 S HN 0.374 nan 8.310 nan 0.000 0.510 241 R N 0.744 121.243 120.500 -0.001 0.000 2.363 241 R HA 0.358 4.698 4.340 -0.000 0.000 0.236 241 R C 0.530 176.827 176.300 -0.005 0.000 0.966 241 R CA 0.327 56.429 56.100 0.003 0.000 1.100 241 R CB 0.121 30.430 30.300 0.014 0.000 1.125 241 R HN 0.351 nan 8.270 nan 0.000 0.514 242 S N -0.905 114.785 115.700 -0.016 0.000 2.900 242 S HA 0.153 4.623 4.470 -0.000 0.000 0.253 242 S C 0.928 175.503 174.600 -0.041 0.000 1.029 242 S CA -0.345 57.833 58.200 -0.037 0.000 1.096 242 S CB 0.319 63.497 63.200 -0.037 0.000 1.067 242 S HN 0.101 nan 8.310 nan 0.000 0.610 243 I N 2.456 123.010 120.570 -0.027 0.000 2.335 243 I HA -0.185 3.985 4.170 -0.000 0.000 0.251 243 I C 1.615 177.714 176.117 -0.030 0.000 1.129 243 I CA 1.640 62.925 61.300 -0.024 0.000 1.402 243 I CB 0.093 38.084 38.000 -0.015 0.000 1.069 243 I HN 0.267 nan 8.210 nan 0.000 0.424 244 D N -1.207 119.172 120.400 -0.035 0.000 3.194 244 D HA 0.033 4.673 4.640 -0.000 0.000 0.290 244 D C 1.159 177.414 176.300 -0.075 0.000 1.280 244 D CA 0.448 54.425 54.000 -0.038 0.000 1.058 244 D CB -0.035 40.756 40.800 -0.015 0.000 1.241 244 D HN 0.155 nan 8.370 nan 0.000 0.421 245 D N 0.127 120.472 120.400 -0.092 0.000 2.844 245 D HA 0.191 4.831 4.640 -0.000 0.000 0.271 245 D C 1.165 177.264 176.300 -0.336 0.000 1.386 245 D CA 1.212 55.078 54.000 -0.224 0.000 1.053 245 D CB -0.241 40.517 40.800 -0.070 0.000 1.107 245 D HN 0.256 nan 8.370 nan 0.000 0.395 246 G N 0.675 109.362 108.800 -0.188 0.000 2.289 246 G HA2 -0.311 3.649 3.960 -0.000 0.000 0.280 246 G HA3 -0.311 3.649 3.960 -0.000 0.000 0.280 246 G C 0.267 175.071 174.900 -0.160 0.000 1.089 246 G CA 0.444 45.468 45.100 -0.127 0.000 0.939 246 G HN 0.261 nan 8.290 nan 0.000 0.499 247 Y N -0.639 119.679 120.300 0.030 0.000 2.373 247 Y HA 0.009 4.559 4.550 -0.000 0.000 0.293 247 Y C 2.532 178.481 175.900 0.081 0.000 1.129 247 Y CA 1.580 59.707 58.100 0.045 0.000 1.226 247 Y CB 0.041 38.515 38.460 0.023 0.000 1.000 247 Y HN 0.591 nan 8.280 nan 0.000 0.549 248 E N 0.583 120.897 120.200 0.190 0.000 2.017 248 E HA -0.258 4.092 4.350 -0.000 0.000 0.193 248 E C 2.444 179.156 176.600 0.186 0.000 0.997 248 E CA 1.185 57.691 56.400 0.177 0.000 0.804 248 E CB -0.228 29.539 29.700 0.112 0.000 0.757 248 E HN 0.388 nan 8.360 nan 0.000 0.448 249 A N 1.213 124.091 122.820 0.098 0.000 1.892 249 A HA -0.279 4.041 4.320 -0.000 0.000 0.218 249 A C 2.253 179.873 177.584 0.061 0.000 1.188 249 A CA 2.168 54.238 52.037 0.056 0.000 0.631 249 A CB -0.768 18.238 19.000 0.010 0.000 0.822 249 A HN 0.532 nan 8.150 nan 0.000 0.447 250 M N -1.944 117.702 119.600 0.077 0.000 2.149 250 M HA -0.110 4.370 4.480 -0.000 0.000 0.261 250 M C 1.915 178.296 176.300 0.134 0.000 1.064 250 M CA 2.198 57.548 55.300 0.083 0.000 1.102 250 M CB -0.249 32.405 32.600 0.090 0.000 1.369 250 M HN 0.482 nan 8.290 nan 0.000 0.408 251 F N 0.239 120.219 119.950 0.049 0.000 2.039 251 F HA -0.152 4.375 4.527 -0.000 0.000 0.294 251 F C 1.880 177.693 175.800 0.022 0.000 1.130 251 F CA 1.975 60.000 58.000 0.041 0.000 1.189 251 F CB -0.959 38.068 39.000 0.045 0.000 0.983 251 F HN -0.066 nan 8.300 nan 0.000 0.471 252 V N 0.638 120.499 119.914 -0.089 0.000 2.250 252 V HA -0.387 3.733 4.120 -0.000 0.000 0.250 252 V C 2.451 178.420 176.094 -0.209 0.000 1.060 252 V CA 2.386 64.562 62.300 -0.207 0.000 1.030 252 V CB -1.035 30.784 31.823 -0.007 0.000 0.643 252 V HN 0.434 nan 8.190 nan 0.000 0.445 253 Q N 0.260 119.994 119.800 -0.111 0.000 2.096 253 Q HA -0.210 4.130 4.340 -0.000 0.000 0.204 253 Q C 1.624 177.554 176.000 -0.115 0.000 0.982 253 Q CA 2.114 57.862 55.803 -0.092 0.000 0.850 253 Q CB -0.474 28.234 28.738 -0.051 0.000 0.901 253 Q HN 0.677 nan 8.270 nan 0.000 0.422 254 D N -1.480 118.842 120.400 -0.130 0.000 2.340 254 D HA -0.002 4.638 4.640 -0.000 0.000 0.220 254 D C 1.106 177.314 176.300 -0.153 0.000 1.039 254 D CA 0.693 54.631 54.000 -0.104 0.000 0.866 254 D CB 0.812 41.589 40.800 -0.039 0.000 0.913 254 D HN 0.239 nan 8.370 nan 0.000 0.523 255 V N -1.828 117.928 119.914 -0.263 0.000 3.294 255 V HA 0.192 4.312 4.120 -0.000 0.000 0.255 255 V C 1.150 177.113 176.094 -0.217 0.000 1.528 255 V CA 0.016 62.158 62.300 -0.263 0.000 1.086 255 V CB -0.026 31.568 31.823 -0.381 0.000 0.906 255 V HN 0.023 nan 8.190 nan 0.000 0.433 256 L N 0.620 121.701 121.223 -0.236 0.000 2.354 256 L HA 0.493 4.833 4.340 -0.000 0.000 0.212 256 L C 2.424 179.231 176.870 -0.106 0.000 1.091 256 L CA 1.262 56.011 54.840 -0.151 0.000 0.828 256 L CB -0.014 41.958 42.059 -0.145 0.000 0.973 256 L HN 0.467 nan 8.230 nan 0.000 0.461 257 A N -0.313 122.441 122.820 -0.109 0.000 1.963 257 A HA 0.038 4.358 4.320 -0.000 0.000 0.211 257 A C 1.993 179.536 177.584 -0.068 0.000 1.380 257 A CA 0.343 52.332 52.037 -0.081 0.000 0.690 257 A CB -0.052 18.901 19.000 -0.079 0.000 1.060 257 A HN 0.208 nan 8.150 nan 0.000 0.498 258 E N -0.590 119.568 120.200 -0.070 0.000 2.166 258 E HA 0.064 4.414 4.350 -0.000 0.000 0.192 258 E C -0.602 175.969 176.600 -0.047 0.000 0.967 258 E CA 0.321 56.690 56.400 -0.052 0.000 0.840 258 E CB 0.135 29.808 29.700 -0.046 0.000 0.795 258 E HN 0.562 nan 8.360 nan 0.000 0.470 259 E N 0.289 120.453 120.200 -0.060 0.000 2.271 259 E HA -0.208 4.142 4.350 -0.000 0.000 0.223 259 E C 0.853 177.435 176.600 -0.030 0.000 1.223 259 E CA 0.248 56.619 56.400 -0.049 0.000 0.704 259 E CB -1.458 28.219 29.700 -0.039 0.000 1.194 259 E HN 0.324 nan 8.360 nan 0.000 0.375 260 S N -1.418 114.266 115.700 -0.027 0.000 2.368 260 S HA -0.185 4.285 4.470 -0.000 0.000 0.224 260 S C 1.860 176.458 174.600 -0.004 0.000 1.029 260 S CA 1.564 59.755 58.200 -0.013 0.000 0.988 260 S CB -0.034 63.160 63.200 -0.010 0.000 0.838 260 S HN 0.521 nan 8.310 nan 0.000 0.462 261 T N -2.329 112.225 114.554 -0.000 0.000 3.075 261 T HA 0.451 4.800 4.350 -0.000 0.000 0.251 261 T C 0.654 175.361 174.700 0.012 0.000 0.979 261 T CA -0.448 61.658 62.100 0.010 0.000 1.033 261 T CB 0.110 68.991 68.868 0.023 0.000 1.104 261 T HN 0.174 nan 8.240 nan 0.000 0.473 262 R N 0.381 120.886 120.500 0.008 0.000 2.787 262 R HA 0.804 5.144 4.340 -0.000 0.000 0.271 262 R C -0.504 175.788 176.300 -0.014 0.000 0.993 262 R CA -0.778 55.330 56.100 0.014 0.000 0.993 262 R CB 1.490 31.817 30.300 0.046 0.000 1.155 262 R HN 0.179 nan 8.270 nan 0.000 0.486 263 R N 0.961 121.459 120.500 -0.002 0.000 2.888 263 R HA 0.527 4.867 4.340 -0.000 0.000 0.264 263 R C -1.255 175.045 176.300 -0.000 0.000 1.045 263 R CA -0.907 55.183 56.100 -0.016 0.000 0.962 263 R CB 1.991 32.287 30.300 -0.006 0.000 1.210 263 R HN 0.512 nan 8.270 nan 0.000 0.479 264 M N 2.442 122.037 119.600 -0.008 0.000 2.393 264 M HA 0.428 4.907 4.480 -0.000 0.000 0.316 264 M C -1.529 174.780 176.300 0.015 0.000 1.087 264 M CA -0.799 54.511 55.300 0.016 0.000 0.937 264 M CB 1.839 34.446 32.600 0.012 0.000 1.668 264 M HN 0.358 nan 8.290 nan 0.000 0.438 265 V N 1.874 121.803 119.914 0.026 0.000 2.789 265 V HA 0.514 4.634 4.120 -0.000 0.000 0.311 265 V C -0.817 175.291 176.094 0.024 0.000 1.073 265 V CA -0.931 61.382 62.300 0.021 0.000 0.921 265 V CB 1.776 33.611 31.823 0.020 0.000 1.009 265 V HN 0.823 nan 8.190 nan 0.000 0.426 266 E N 2.144 122.355 120.200 0.018 0.000 2.044 266 E HA 0.513 4.862 4.350 -0.000 0.000 0.282 266 E C -1.198 175.412 176.600 0.016 0.000 1.031 266 E CA -0.319 56.093 56.400 0.019 0.000 0.824 266 E CB 1.846 31.556 29.700 0.016 0.000 1.076 266 E HN 0.542 nan 8.360 nan 0.000 0.395 267 V N 6.154 126.078 119.914 0.016 0.000 2.378 267 V HA 0.311 4.431 4.120 -0.000 0.000 0.288 267 V C -2.209 173.886 176.094 0.003 0.000 1.016 267 V CA -2.055 60.250 62.300 0.008 0.000 0.840 267 V CB 1.536 33.362 31.823 0.006 0.000 0.994 267 V HN 0.559 nan 8.190 nan 0.000 0.431 268 P HA 0.413 nan 4.420 nan 0.000 0.290 268 P C -0.501 176.788 177.300 -0.019 0.000 1.276 268 P CA -0.530 62.571 63.100 0.001 0.000 0.808 268 P CB 1.152 32.855 31.700 0.005 0.000 0.966 269 I N 6.131 126.689 120.570 -0.020 0.000 2.581 269 I HA 0.107 4.277 4.170 -0.000 0.000 0.285 269 I C -1.795 174.308 176.117 -0.023 0.000 1.129 269 I CA -1.389 59.884 61.300 -0.045 0.000 1.397 269 I CB -0.435 37.547 38.000 -0.031 0.000 1.399 269 I HN 0.255 nan 8.210 nan 0.000 0.537 270 P HA 0.022 nan 4.420 nan 0.000 0.272 270 P C 0.503 177.795 177.300 -0.013 0.000 1.230 270 P CA -0.335 62.754 63.100 -0.019 0.000 0.788 270 P CB 0.599 32.284 31.700 -0.024 0.000 0.949 271 E N 1.064 121.259 120.200 -0.007 0.000 2.448 271 E HA -0.108 4.242 4.350 -0.000 0.000 0.203 271 E C 1.275 177.870 176.600 -0.008 0.000 1.046 271 E CA 1.208 57.606 56.400 -0.005 0.000 0.871 271 E CB -0.922 28.776 29.700 -0.003 0.000 0.790 271 E HN 0.573 nan 8.360 nan 0.000 0.545 272 G N -0.833 107.959 108.800 -0.013 0.000 2.608 272 G HA2 0.142 4.102 3.960 -0.000 0.000 0.212 272 G HA3 0.142 4.102 3.960 -0.000 0.000 0.212 272 G C 0.716 175.604 174.900 -0.020 0.000 1.572 272 G CA 0.944 46.035 45.100 -0.016 0.000 1.064 272 G HN 0.388 nan 8.290 nan 0.000 0.556 273 S N -2.867 112.815 115.700 -0.029 0.000 2.391 273 S HA 0.121 4.591 4.470 -0.000 0.000 0.275 273 S C 1.268 175.836 174.600 -0.053 0.000 1.032 273 S CA 0.504 58.685 58.200 -0.032 0.000 1.421 273 S CB -0.126 63.063 63.200 -0.019 0.000 1.176 273 S HN 0.423 nan 8.310 nan 0.000 0.615 274 K N 1.109 121.467 120.400 -0.069 0.000 2.587 274 K HA 0.098 4.418 4.320 -0.000 0.000 0.196 274 K C 0.777 177.290 176.600 -0.145 0.000 1.046 274 K CA 1.111 57.344 56.287 -0.091 0.000 0.930 274 K CB -0.277 32.170 32.500 -0.089 0.000 0.771 274 K HN 0.529 nan 8.250 nan 0.000 0.492 275 L N -0.152 120.984 121.223 -0.144 0.000 3.217 275 L HA 0.133 4.473 4.340 -0.000 0.000 0.288 275 L C -0.440 176.436 176.870 0.010 0.000 1.202 275 L CA -0.328 54.428 54.840 -0.141 0.000 1.027 275 L CB 0.660 42.510 42.059 -0.348 0.000 1.427 275 L HN -0.001 nan 8.230 nan 0.000 0.600 276 E N 0.899 121.102 120.200 0.004 0.000 2.493 276 E HA 0.096 4.446 4.350 -0.000 0.000 0.255 276 E C 1.107 177.730 176.600 0.038 0.000 0.999 276 E CA 1.152 57.573 56.400 0.035 0.000 0.934 276 E CB 0.704 30.409 29.700 0.008 0.000 0.940 276 E HN 0.412 nan 8.360 nan 0.000 0.473 277 G N 2.405 111.231 108.800 0.044 0.000 2.320 277 G HA2 -0.325 3.635 3.960 -0.000 0.000 0.242 277 G HA3 -0.325 3.635 3.960 -0.000 0.000 0.242 277 G C 0.532 175.447 174.900 0.025 0.000 1.033 277 G CA 0.160 45.264 45.100 0.007 0.000 0.620 277 G HN 0.469 nan 8.290 nan 0.000 0.517 278 V N 2.715 122.684 119.914 0.093 0.000 2.763 278 V HA 0.431 4.551 4.120 -0.000 0.000 0.306 278 V C 1.262 177.440 176.094 0.141 0.000 1.059 278 V CA 0.551 62.927 62.300 0.127 0.000 1.138 278 V CB 1.285 33.197 31.823 0.149 0.000 0.940 278 V HN 1.122 nan 8.190 nan 0.000 0.489 279 S N 3.302 119.043 115.700 0.069 0.000 2.646 279 S HA 0.336 4.806 4.470 -0.000 0.000 0.276 279 S C 0.824 175.482 174.600 0.097 0.000 1.222 279 S CA -0.236 57.951 58.200 -0.021 0.000 1.014 279 S CB 1.650 64.837 63.200 -0.022 0.000 0.991 279 S HN 0.588 nan 8.310 nan 0.000 0.533 280 V N 1.756 121.671 119.914 0.003 0.000 2.867 280 V HA -0.077 4.043 4.120 -0.000 0.000 0.260 280 V C 1.811 177.998 176.094 0.156 0.000 1.099 280 V CA 1.787 64.192 62.300 0.175 0.000 1.122 280 V CB -0.748 31.141 31.823 0.111 0.000 0.708 280 V HN 0.850 nan 8.190 nan 0.000 0.490 281 L N 0.508 121.788 121.223 0.094 0.000 1.988 281 L HA -0.102 4.238 4.340 -0.000 0.000 0.207 281 L C 2.020 178.952 176.870 0.102 0.000 1.071 281 L CA 2.617 57.507 54.840 0.083 0.000 0.744 281 L CB -0.862 41.227 42.059 0.051 0.000 0.893 281 L HN 0.329 nan 8.230 nan 0.000 0.433 282 D N -0.382 120.080 120.400 0.103 0.000 2.219 282 D HA -0.082 4.558 4.640 -0.000 0.000 0.205 282 D C 2.106 178.497 176.300 0.153 0.000 0.970 282 D CA 1.192 55.257 54.000 0.108 0.000 0.851 282 D CB -0.065 40.788 40.800 0.088 0.000 0.943 282 D HN 0.521 nan 8.370 nan 0.000 0.488 283 A N 0.335 123.281 122.820 0.209 0.000 1.930 283 A HA -0.066 4.254 4.320 -0.000 0.000 0.215 283 A C 1.119 178.868 177.584 0.276 0.000 1.176 283 A CA 1.007 53.198 52.037 0.257 0.000 0.632 283 A CB -0.052 19.142 19.000 0.323 0.000 0.819 283 A HN 0.129 nan 8.150 nan 0.000 0.445 284 D N -1.377 119.151 120.400 0.213 0.000 2.792 284 D HA -0.197 4.442 4.640 -0.000 0.000 0.231 284 D C 0.713 177.116 176.300 0.172 0.000 1.160 284 D CA 0.920 55.020 54.000 0.167 0.000 0.697 284 D CB -1.648 39.222 40.800 0.118 0.000 1.070 284 D HN 0.538 nan 8.370 nan 0.000 0.426 285 I N -0.754 119.953 120.570 0.229 0.000 2.121 285 I HA -0.424 3.746 4.170 -0.000 0.000 0.243 285 I C 2.259 178.457 176.117 0.135 0.000 1.047 285 I CA 2.089 63.522 61.300 0.221 0.000 1.308 285 I CB -0.456 37.680 38.000 0.228 0.000 1.015 285 I HN 0.337 nan 8.210 nan 0.000 0.410 286 H N 0.994 120.103 119.070 0.066 0.000 2.289 286 H HA -0.236 4.320 4.556 -0.000 0.000 0.296 286 H C 1.772 177.104 175.328 0.007 0.000 1.091 286 H CA 2.441 58.510 56.048 0.034 0.000 1.274 286 H CB -0.275 29.506 29.762 0.031 0.000 1.364 286 H HN 0.294 nan 8.280 nan 0.000 0.490 287 D N -0.982 119.359 120.400 -0.099 0.000 2.224 287 D HA -0.081 4.559 4.640 -0.000 0.000 0.205 287 D C 2.278 178.477 176.300 -0.168 0.000 0.965 287 D CA 1.040 54.939 54.000 -0.169 0.000 0.852 287 D CB 0.085 40.861 40.800 -0.041 0.000 0.947 287 D HN 0.289 nan 8.370 nan 0.000 0.494 288 V N -0.678 119.146 119.914 -0.149 0.000 2.548 288 V HA -0.099 4.021 4.120 -0.000 0.000 0.249 288 V C 2.079 178.009 176.094 -0.275 0.000 1.055 288 V CA 1.772 63.922 62.300 -0.250 0.000 1.065 288 V CB -0.142 31.429 31.823 -0.421 0.000 0.681 288 V HN 0.226 nan 8.190 nan 0.000 0.462 289 T N -2.417 112.011 114.554 -0.211 0.000 2.969 289 T HA 0.371 4.721 4.350 -0.000 0.000 0.258 289 T C 1.328 175.950 174.700 -0.130 0.000 0.962 289 T CA 1.231 63.235 62.100 -0.160 0.000 0.903 289 T CB 0.569 69.382 68.868 -0.093 0.000 1.177 289 T HN 0.710 nan 8.240 nan 0.000 0.511 290 G N 1.080 109.751 108.800 -0.214 0.000 2.225 290 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.254 290 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.254 290 G C 0.140 175.029 174.900 -0.020 0.000 0.988 290 G CA 0.256 45.224 45.100 -0.220 0.000 0.625 290 G HN 0.655 nan 8.290 nan 0.000 0.527 291 V N 2.726 122.678 119.914 0.063 0.000 2.530 291 V HA 0.444 4.564 4.120 -0.000 0.000 0.282 291 V C 1.200 177.460 176.094 0.277 0.000 1.048 291 V CA -0.464 61.924 62.300 0.147 0.000 0.997 291 V CB 1.405 33.285 31.823 0.096 0.000 0.987 291 V HN 0.324 nan 8.190 nan 0.000 0.477 292 I N 5.399 126.094 120.570 0.208 0.000 2.474 292 I HA 0.239 4.409 4.170 -0.000 0.000 0.287 292 I C -0.307 175.860 176.117 0.082 0.000 1.048 292 I CA -0.218 61.143 61.300 0.101 0.000 1.383 292 I CB 0.921 38.925 38.000 0.007 0.000 1.412 292 I HN 0.350 nan 8.210 nan 0.000 0.531 293 I N 7.200 127.807 120.570 0.062 0.000 2.330 293 I HA 0.152 4.322 4.170 -0.000 0.000 0.286 293 I C 1.013 177.149 176.117 0.032 0.000 1.025 293 I CA -0.200 61.139 61.300 0.066 0.000 1.197 293 I CB 1.114 39.173 38.000 0.098 0.000 1.358 293 I HN 0.608 nan 8.210 nan 0.000 0.467 294 I N 2.430 123.018 120.570 0.031 0.000 3.030 294 I HA 0.471 4.641 4.170 -0.000 0.000 0.270 294 I C 0.883 177.000 176.117 0.000 0.000 1.211 294 I CA 0.257 61.565 61.300 0.013 0.000 1.479 294 I CB 0.158 38.175 38.000 0.028 0.000 1.105 294 I HN 0.542 nan 8.210 nan 0.000 0.447 295 G N 0.204 109.007 108.800 0.005 0.000 2.342 295 G HA2 0.518 4.478 3.960 -0.000 0.000 0.297 295 G HA3 0.518 4.478 3.960 -0.000 0.000 0.297 295 G C -1.790 173.098 174.900 -0.019 0.000 1.313 295 G CA -0.394 44.690 45.100 -0.026 0.000 0.830 295 G HN -0.084 nan 8.290 nan 0.000 0.506 296 V N -0.505 119.365 119.914 -0.074 0.000 2.841 296 V HA 0.829 4.949 4.120 -0.000 0.000 0.310 296 V C 0.454 176.524 176.094 -0.039 0.000 1.090 296 V CA -0.093 62.175 62.300 -0.052 0.000 0.930 296 V CB 2.019 33.723 31.823 -0.199 0.000 1.014 296 V HN 1.472 nan 8.190 nan 0.000 0.425 297 G N 2.241 111.057 108.800 0.028 0.000 2.422 297 G HA2 0.660 4.620 3.960 -0.000 0.000 0.317 297 G HA3 0.660 4.620 3.960 -0.000 0.000 0.317 297 G C -0.813 174.129 174.900 0.071 0.000 1.210 297 G CA -0.680 44.442 45.100 0.036 0.000 0.930 297 G HN 0.639 nan 8.290 nan 0.000 0.468 298 R N 2.188 122.730 120.500 0.070 0.000 2.435 298 R HA 0.532 4.872 4.340 -0.000 0.000 0.308 298 R C 0.787 177.121 176.300 0.056 0.000 0.975 298 R CA 0.188 56.341 56.100 0.088 0.000 0.867 298 R CB 0.900 31.281 30.300 0.135 0.000 1.171 298 R HN 1.122 nan 8.270 nan 0.000 0.470 299 G N 3.801 112.628 108.800 0.045 0.000 2.441 299 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.298 299 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.298 299 G C -0.092 174.822 174.900 0.024 0.000 0.949 299 G CA 0.906 46.025 45.100 0.031 0.000 1.072 299 G HN 0.906 nan 8.290 nan 0.000 0.512 300 D N -1.626 118.787 120.400 0.023 0.000 2.981 300 D HA -0.122 4.518 4.640 -0.000 0.000 0.203 300 D C 0.460 176.770 176.300 0.016 0.000 1.049 300 D CA 1.723 55.733 54.000 0.017 0.000 1.003 300 D CB -0.727 40.080 40.800 0.012 0.000 1.085 300 D HN 0.748 nan 8.370 nan 0.000 0.432 301 E N 0.271 120.483 120.200 0.021 0.000 2.197 301 E HA 0.462 4.812 4.350 -0.000 0.000 0.281 301 E C 0.150 176.755 176.600 0.009 0.000 0.995 301 E CA -0.725 55.685 56.400 0.016 0.000 0.808 301 E CB 1.866 31.581 29.700 0.024 0.000 1.093 301 E HN 0.135 nan 8.360 nan 0.000 0.394 302 L N 4.243 125.465 121.223 -0.001 0.000 2.301 302 L HA 0.361 4.701 4.340 -0.000 0.000 0.278 302 L C -0.830 176.020 176.870 -0.034 0.000 1.022 302 L CA -0.255 54.577 54.840 -0.014 0.000 0.854 302 L CB 0.372 42.429 42.059 -0.004 0.000 1.226 302 L HN 0.444 nan 8.230 nan 0.000 0.429 303 I N 5.846 126.374 120.570 -0.070 0.000 2.379 303 I HA 0.225 4.395 4.170 -0.000 0.000 0.290 303 I C -0.056 175.997 176.117 -0.106 0.000 1.063 303 I CA 0.063 61.300 61.300 -0.105 0.000 1.351 303 I CB 0.656 38.541 38.000 -0.192 0.000 1.410 303 I HN 0.483 nan 8.210 nan 0.000 0.505 304 I N 5.897 126.426 120.570 -0.069 0.000 2.385 304 I HA 0.122 4.292 4.170 -0.000 0.000 0.294 304 I C 0.319 176.401 176.117 -0.058 0.000 0.988 304 I CA -0.014 61.255 61.300 -0.052 0.000 1.265 304 I CB 0.976 38.960 38.000 -0.027 0.000 1.388 304 I HN 0.663 nan 8.210 nan 0.000 0.480 305 D N 5.456 125.825 120.400 -0.052 0.000 2.737 305 D HA -0.121 4.519 4.640 -0.000 0.000 0.238 305 D C -2.182 174.080 176.300 -0.064 0.000 1.157 305 D CA -0.135 53.837 54.000 -0.046 0.000 0.694 305 D CB -0.258 40.520 40.800 -0.036 0.000 1.021 305 D HN 0.134 nan 8.370 nan 0.000 0.420 306 P HA 0.199 nan 4.420 nan 0.000 0.267 306 P C -2.290 174.966 177.300 -0.073 0.000 1.205 306 P CA -0.858 62.146 63.100 -0.159 0.000 0.765 306 P CB 0.285 31.786 31.700 -0.333 0.000 0.828 307 P HA 0.058 nan 4.420 nan 0.000 0.268 307 P C 1.226 178.535 177.300 0.015 0.000 1.208 307 P CA -0.182 62.916 63.100 -0.004 0.000 0.777 307 P CB 0.420 32.125 31.700 0.008 0.000 0.875 308 R N 1.840 122.350 120.500 0.016 0.000 2.159 308 R HA -0.136 4.203 4.340 -0.000 0.000 0.237 308 R C 0.920 177.228 176.300 0.014 0.000 1.131 308 R CA 1.598 57.711 56.100 0.021 0.000 0.982 308 R CB -0.869 29.445 30.300 0.023 0.000 0.868 308 R HN 0.505 nan 8.270 nan 0.000 0.453 309 D N 0.147 120.555 120.400 0.013 0.000 2.340 309 D HA -0.142 4.498 4.640 -0.000 0.000 0.220 309 D C 0.181 176.464 176.300 -0.028 0.000 1.039 309 D CA -0.294 53.700 54.000 -0.009 0.000 0.866 309 D CB -0.404 40.391 40.800 -0.009 0.000 0.913 309 D HN 0.299 nan 8.370 nan 0.000 0.523 310 Y N 2.535 122.747 120.300 -0.147 0.000 2.511 310 Y HA 0.214 4.764 4.550 -0.000 0.000 0.332 310 Y C 0.216 175.909 175.900 -0.344 0.000 1.177 310 Y CA -0.292 57.681 58.100 -0.213 0.000 1.422 310 Y CB 0.695 39.022 38.460 -0.222 0.000 1.271 310 Y HN -0.030 nan 8.280 nan 0.000 0.550 311 S N 6.080 121.244 115.700 -0.893 0.000 2.500 311 S HA 0.564 5.034 4.470 -0.000 0.000 0.301 311 S C -1.094 173.029 174.600 -0.796 0.000 1.092 311 S CA -0.888 56.897 58.200 -0.692 0.000 1.030 311 S CB 0.455 63.450 63.200 -0.341 0.000 1.031 311 S HN 0.516 nan 8.310 nan 0.000 0.483 312 F N 1.928 121.782 119.950 -0.160 0.000 2.484 312 F HA 0.534 5.061 4.527 -0.000 0.000 0.360 312 F C 1.197 176.949 175.800 -0.081 0.000 1.101 312 F CA -0.495 57.482 58.000 -0.039 0.000 1.251 312 F CB 0.592 39.618 39.000 0.045 0.000 1.132 312 F HN 0.473 nan 8.300 nan 0.000 0.570 313 R N 1.075 121.653 120.500 0.130 0.000 2.828 313 R HA 0.733 5.073 4.340 -0.000 0.000 0.264 313 R C -0.712 175.641 176.300 0.088 0.000 1.022 313 R CA -0.951 55.190 56.100 0.068 0.000 1.021 313 R CB 1.386 31.698 30.300 0.021 0.000 1.163 313 R HN 0.752 nan 8.270 nan 0.000 0.494 314 A N 0.582 123.430 122.820 0.046 0.000 2.450 314 A HA 0.454 4.774 4.320 -0.000 0.000 0.255 314 A C 0.980 178.586 177.584 0.038 0.000 1.096 314 A CA 0.802 52.859 52.037 0.033 0.000 0.778 314 A CB -0.453 18.555 19.000 0.014 0.000 1.031 314 A HN 0.883 nan 8.150 nan 0.000 0.494 315 G N 2.226 111.049 108.800 0.038 0.000 2.179 315 G HA2 -0.160 3.800 3.960 -0.000 0.000 0.220 315 G HA3 -0.160 3.800 3.960 -0.000 0.000 0.220 315 G C -0.180 174.756 174.900 0.061 0.000 0.990 315 G CA 0.142 45.266 45.100 0.039 0.000 0.646 315 G HN 0.773 nan 8.290 nan 0.000 0.517 316 D N 0.137 120.592 120.400 0.092 0.000 2.362 316 D HA 0.565 5.205 4.640 -0.000 0.000 0.242 316 D C 0.242 176.598 176.300 0.095 0.000 1.132 316 D CA 0.203 54.282 54.000 0.133 0.000 0.907 316 D CB 1.283 42.231 40.800 0.248 0.000 1.195 316 D HN 0.142 nan 8.370 nan 0.000 0.429 317 I N 1.835 122.459 120.570 0.089 0.000 2.389 317 I HA 0.243 4.412 4.170 -0.000 0.000 0.288 317 I C -0.146 176.012 176.117 0.069 0.000 0.999 317 I CA -0.378 60.958 61.300 0.059 0.000 1.129 317 I CB 1.282 39.306 38.000 0.041 0.000 1.288 317 I HN 0.184 nan 8.210 nan 0.000 0.444 318 I N 6.721 127.324 120.570 0.055 0.000 2.416 318 I HA 0.209 4.379 4.170 -0.000 0.000 0.288 318 I C -0.505 175.639 176.117 0.045 0.000 1.051 318 I CA -0.519 60.818 61.300 0.060 0.000 1.375 318 I CB 0.876 38.897 38.000 0.034 0.000 1.407 318 I HN 0.316 nan 8.210 nan 0.000 0.516 319 L N 6.854 128.105 121.223 0.046 0.000 2.298 319 L HA 0.814 5.154 4.340 -0.000 0.000 0.284 319 L C -0.018 176.882 176.870 0.050 0.000 1.013 319 L CA 0.340 55.205 54.840 0.041 0.000 0.824 319 L CB 1.074 43.153 42.059 0.033 0.000 1.221 319 L HN 0.673 nan 8.230 nan 0.000 0.418 320 G N 4.701 113.534 108.800 0.055 0.000 2.684 320 G HA2 0.621 4.581 3.960 -0.000 0.000 0.290 320 G HA3 0.621 4.581 3.960 -0.000 0.000 0.290 320 G C -1.698 173.248 174.900 0.076 0.000 1.425 320 G CA -0.630 44.511 45.100 0.068 0.000 0.822 320 G HN 0.479 nan 8.290 nan 0.000 0.482 321 I N 0.484 121.111 120.570 0.095 0.000 2.433 321 I HA 0.736 4.906 4.170 -0.000 0.000 0.292 321 I C 0.528 176.707 176.117 0.102 0.000 1.001 321 I CA -0.318 61.049 61.300 0.112 0.000 1.119 321 I CB 2.158 40.265 38.000 0.178 0.000 1.289 321 I HN 0.819 nan 8.210 nan 0.000 0.438 322 G N 4.398 113.247 108.800 0.081 0.000 2.601 322 G HA2 0.382 4.342 3.960 -0.000 0.000 0.291 322 G HA3 0.382 4.342 3.960 -0.000 0.000 0.291 322 G C -1.580 173.349 174.900 0.048 0.000 1.456 322 G CA -0.930 44.212 45.100 0.070 0.000 0.804 322 G HN 0.414 nan 8.290 nan 0.000 0.499 323 K N 1.372 121.796 120.400 0.040 0.000 2.276 323 K HA 0.227 4.547 4.320 -0.000 0.000 0.259 323 K C -1.322 175.288 176.600 0.017 0.000 1.001 323 K CA -1.278 55.024 56.287 0.025 0.000 0.927 323 K CB 1.428 33.940 32.500 0.020 0.000 0.969 323 K HN 0.176 nan 8.250 nan 0.000 0.490 324 P HA -0.224 nan 4.420 nan 0.000 0.216 324 P C 0.255 177.558 177.300 0.005 0.000 1.150 324 P CA 1.693 64.797 63.100 0.007 0.000 0.843 324 P CB 0.178 31.880 31.700 0.004 0.000 0.787 325 E N -0.437 119.764 120.200 0.002 0.000 2.479 325 E HA -0.006 4.344 4.350 -0.000 0.000 0.193 325 E C 1.643 178.238 176.600 -0.008 0.000 1.049 325 E CA 0.427 56.825 56.400 -0.003 0.000 0.870 325 E CB -0.822 28.874 29.700 -0.006 0.000 0.944 325 E HN 0.365 nan 8.360 nan 0.000 0.492 326 E N 0.558 120.756 120.200 -0.003 0.000 2.122 326 E HA 0.051 4.401 4.350 -0.000 0.000 0.190 326 E C 1.722 178.325 176.600 0.004 0.000 0.977 326 E CA 0.557 56.953 56.400 -0.007 0.000 0.820 326 E CB -0.080 29.623 29.700 0.004 0.000 0.770 326 E HN 0.295 nan 8.360 nan 0.000 0.462 327 I N 1.405 121.983 120.570 0.013 0.000 2.394 327 I HA -0.204 3.966 4.170 -0.000 0.000 0.251 327 I C 2.311 178.438 176.117 0.016 0.000 1.136 327 I CA 0.722 62.033 61.300 0.019 0.000 1.425 327 I CB -0.068 37.943 38.000 0.019 0.000 1.079 327 I HN -0.019 nan 8.210 nan 0.000 0.425 328 E N 1.196 121.401 120.200 0.008 0.000 2.038 328 E HA -0.207 4.143 4.350 -0.000 0.000 0.195 328 E C 2.317 178.923 176.600 0.009 0.000 1.000 328 E CA 1.370 57.774 56.400 0.007 0.000 0.803 328 E CB -0.263 29.437 29.700 0.001 0.000 0.750 328 E HN 0.428 nan 8.360 nan 0.000 0.448 329 R N 0.248 120.745 120.500 -0.004 0.000 2.105 329 R HA -0.089 4.251 4.340 -0.000 0.000 0.239 329 R C 2.616 178.931 176.300 0.025 0.000 1.135 329 R CA 0.941 57.031 56.100 -0.018 0.000 0.967 329 R CB -0.445 29.817 30.300 -0.064 0.000 0.861 329 R HN 0.183 nan 8.270 nan 0.000 0.442 330 L N 0.951 122.200 121.223 0.044 0.000 2.046 330 L HA -0.195 4.145 4.340 -0.000 0.000 0.208 330 L C 2.250 179.177 176.870 0.094 0.000 1.077 330 L CA 1.445 56.346 54.840 0.102 0.000 0.747 330 L CB -0.137 41.962 42.059 0.068 0.000 0.896 330 L HN 0.147 nan 8.230 nan 0.000 0.432 331 K N -0.136 120.294 120.400 0.050 0.000 2.026 331 K HA -0.159 4.161 4.320 -0.000 0.000 0.208 331 K C 1.800 178.423 176.600 0.038 0.000 1.048 331 K CA 1.267 57.572 56.287 0.030 0.000 0.929 331 K CB -0.414 32.096 32.500 0.018 0.000 0.713 331 K HN 0.444 nan 8.250 nan 0.000 0.439 332 N N 0.408 119.141 118.700 0.054 0.000 2.166 332 N HA -0.194 4.546 4.740 -0.000 0.000 0.186 332 N C 1.608 177.184 175.510 0.111 0.000 1.019 332 N CA 0.900 53.987 53.050 0.062 0.000 0.856 332 N CB -0.266 38.252 38.487 0.053 0.000 0.993 332 N HN 0.204 nan 8.380 nan 0.000 0.426 333 Y N 1.708 121.986 120.300 -0.036 0.000 2.578 333 Y HA 0.109 4.658 4.550 -0.000 0.000 0.297 333 Y C 1.648 177.511 175.900 -0.061 0.000 1.176 333 Y CA 0.204 58.277 58.100 -0.044 0.000 1.315 333 Y CB -0.350 38.082 38.460 -0.047 0.000 1.031 333 Y HN 0.053 nan 8.280 nan 0.000 0.524 334 I N -1.596 118.931 120.570 -0.072 0.000 3.708 334 I HA 0.191 4.361 4.170 -0.000 0.000 0.302 334 I C 0.406 176.452 176.117 -0.119 0.000 1.255 334 I CA 0.445 61.646 61.300 -0.165 0.000 1.362 334 I CB -0.056 37.862 38.000 -0.137 0.000 1.100 334 I HN 0.063 nan 8.210 nan 0.000 0.434 335 S N 0.363 116.027 115.700 -0.061 0.000 2.686 335 S HA 0.822 5.292 4.470 -0.000 0.000 0.273 335 S C -1.005 173.585 174.600 -0.017 0.000 1.060 335 S CA -0.230 57.945 58.200 -0.042 0.000 0.845 335 S CB 1.492 64.668 63.200 -0.041 0.000 1.086 335 S HN 0.507 nan 8.310 nan 0.000 0.461 336 A N 0.000 122.813 122.820 -0.011 0.000 2.254 336 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 336 A CA 0.000 52.036 52.037 -0.002 0.000 0.836 336 A CB 0.000 19.004 19.000 0.006 0.000 0.831 336 A HN 0.000 nan 8.150 nan 0.000 0.486