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_A 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 0.000 174.635 174.600 0.058 0.000 1.055 115 S CA 0.000 58.241 58.200 0.068 0.000 1.107 115 S CB 0.000 63.212 63.200 0.020 0.000 0.593 116 R N 0.958 121.537 120.500 0.133 0.000 2.576 116 R HA 0.294 4.634 4.340 -0.000 0.000 0.237 116 R C 0.245 176.623 176.300 0.131 0.000 0.917 116 R CA 0.448 56.610 56.100 0.103 0.000 1.002 116 R CB 0.096 30.462 30.300 0.110 0.000 1.428 116 R HN 0.775 nan 8.270 nan 0.000 0.603 117 H N -1.479 117.639 119.070 0.080 0.000 2.629 117 H HA 0.539 5.095 4.556 -0.000 0.000 0.357 117 H C -0.635 174.759 175.328 0.111 0.000 1.121 117 H CA -0.873 55.258 56.048 0.140 0.000 1.406 117 H CB 1.155 31.029 29.762 0.187 0.000 1.456 117 H HN -0.196 nan 8.280 nan 0.000 0.579 118 V N 3.884 123.879 119.914 0.134 0.000 2.604 118 V HA 0.251 4.370 4.120 -0.000 0.000 0.305 118 V C -0.360 175.830 176.094 0.160 0.000 1.043 118 V CA -0.980 61.353 62.300 0.055 0.000 0.888 118 V CB 1.861 33.726 31.823 0.069 0.000 0.995 118 V HN 0.703 nan 8.190 nan 0.000 0.429 119 V N 5.981 125.948 119.914 0.089 0.000 2.435 119 V HA 0.521 4.641 4.120 -0.000 0.000 0.290 119 V C -0.202 175.959 176.094 0.111 0.000 1.030 119 V CA -0.388 61.990 62.300 0.131 0.000 0.881 119 V CB 1.700 33.562 31.823 0.066 0.000 0.983 119 V HN 0.656 nan 8.190 nan 0.000 0.445 120 I N 3.767 124.425 120.570 0.147 0.000 2.378 120 I HA 0.384 4.554 4.170 -0.000 0.000 0.291 120 I C -0.507 175.694 176.117 0.139 0.000 0.992 120 I CA -0.234 61.155 61.300 0.148 0.000 1.154 120 I CB 1.650 39.775 38.000 0.209 0.000 1.315 120 I HN 0.530 nan 8.210 nan 0.000 0.448 121 C N 5.836 125.204 119.300 0.113 0.000 2.239 121 C HA 0.782 5.241 4.460 -0.000 0.000 0.325 121 C C 0.867 175.939 174.990 0.137 0.000 1.231 121 C CA -0.265 58.812 59.018 0.099 0.000 1.652 121 C CB -0.654 27.120 27.740 0.057 0.000 2.284 121 C HN 1.098 nan 8.230 nan 0.000 0.499 122 G N 2.975 111.882 108.800 0.178 0.000 2.728 122 G HA2 -0.064 3.896 3.960 -0.000 0.000 0.294 122 G HA3 -0.064 3.896 3.960 -0.000 0.000 0.294 122 G C -1.005 174.121 174.900 0.377 0.000 1.342 122 G CA -0.148 45.093 45.100 0.234 0.000 0.866 122 G HN 1.025 nan 8.290 nan 0.000 0.534 123 W N 0.645 122.000 121.300 0.091 0.000 3.372 123 W HA 0.595 5.255 4.660 -0.000 0.000 0.315 123 W C 0.001 176.560 176.519 0.066 0.000 1.223 123 W CA 0.160 57.556 57.345 0.084 0.000 1.202 123 W CB 1.817 31.339 29.460 0.103 0.000 1.367 123 W HN 1.880 nan 8.180 nan 0.000 0.531 124 S N 1.643 116.909 115.700 -0.723 0.000 2.669 124 S HA 0.103 4.573 4.470 -0.000 0.000 0.266 124 S C 0.014 174.193 174.600 -0.701 0.000 1.149 124 S CA -0.373 57.506 58.200 -0.535 0.000 0.842 124 S CB 1.822 64.900 63.200 -0.204 0.000 1.160 124 S HN 0.532 nan 8.310 nan 0.000 0.487 125 E N 1.202 121.163 120.200 -0.399 0.000 2.153 125 E HA 0.002 4.352 4.350 -0.000 0.000 0.194 125 E C 1.819 178.246 176.600 -0.288 0.000 0.988 125 E CA 1.966 58.173 56.400 -0.322 0.000 0.811 125 E CB -0.489 29.096 29.700 -0.192 0.000 0.746 125 E HN 0.513 nan 8.360 nan 0.000 0.466 126 S N -0.752 114.802 115.700 -0.243 0.000 2.359 126 S HA -0.205 4.265 4.470 -0.000 0.000 0.223 126 S C 2.016 176.496 174.600 -0.200 0.000 1.039 126 S CA 2.030 60.124 58.200 -0.176 0.000 1.042 126 S CB -0.669 62.463 63.200 -0.115 0.000 0.915 126 S HN 0.704 nan 8.310 nan 0.000 0.439 127 T N 0.308 114.681 114.554 -0.302 0.000 2.951 127 T HA 0.086 4.436 4.350 -0.000 0.000 0.268 127 T C 1.763 176.262 174.700 -0.334 0.000 1.073 127 T CA 0.808 62.758 62.100 -0.250 0.000 1.134 127 T CB -0.431 68.346 68.868 -0.152 0.000 0.884 127 T HN 0.218 nan 8.240 nan 0.000 0.479 128 L N 1.097 121.929 121.223 -0.653 0.000 1.994 128 L HA -0.052 4.288 4.340 -0.000 0.000 0.208 128 L C 2.775 179.581 176.870 -0.107 0.000 1.071 128 L CA 1.801 56.428 54.840 -0.354 0.000 0.745 128 L CB -0.441 41.406 42.059 -0.354 0.000 0.892 128 L HN 0.063 nan 8.230 nan 0.000 0.431 129 E N -0.758 119.363 120.200 -0.131 0.000 2.118 129 E HA -0.284 4.066 4.350 -0.000 0.000 0.195 129 E C 2.327 178.906 176.600 -0.034 0.000 0.992 129 E CA 1.446 57.805 56.400 -0.068 0.000 0.804 129 E CB -0.956 28.696 29.700 -0.080 0.000 0.741 129 E HN 0.689 nan 8.360 nan 0.000 0.458 130 C N 0.809 120.086 119.300 -0.039 0.000 2.413 130 C HA -0.128 4.332 4.460 -0.000 0.000 0.277 130 C C 2.761 177.772 174.990 0.036 0.000 1.228 130 C CA 0.586 59.604 59.018 0.000 0.000 1.731 130 C CB -1.203 26.541 27.740 0.007 0.000 2.042 130 C HN 0.395 nan 8.230 nan 0.000 0.468 131 L N 0.039 121.304 121.223 0.070 0.000 2.127 131 L HA -0.138 4.202 4.340 -0.000 0.000 0.211 131 L C 2.870 179.782 176.870 0.071 0.000 1.089 131 L CA 1.496 56.399 54.840 0.106 0.000 0.757 131 L CB -0.657 41.518 42.059 0.195 0.000 0.899 131 L HN 0.340 nan 8.230 nan 0.000 0.434 132 R N 0.955 121.485 120.500 0.050 0.000 2.115 132 R HA -0.231 4.109 4.340 -0.000 0.000 0.239 132 R C 1.813 178.130 176.300 0.027 0.000 1.133 132 R CA 2.022 58.143 56.100 0.034 0.000 0.935 132 R CB -0.518 29.792 30.300 0.016 0.000 0.853 132 R HN 0.589 nan 8.270 nan 0.000 0.433 133 E N 0.287 120.500 120.200 0.021 0.000 2.403 133 E HA 0.114 4.463 4.350 -0.000 0.000 0.188 133 E C -0.607 176.006 176.600 0.023 0.000 1.056 133 E CA -0.084 56.327 56.400 0.018 0.000 0.892 133 E CB -0.104 29.602 29.700 0.009 0.000 1.049 133 E HN 0.226 nan 8.360 nan 0.000 0.465 134 L N -2.712 118.530 121.223 0.032 0.000 2.422 134 L HA 0.491 4.831 4.340 -0.000 0.000 0.264 134 L C -0.228 176.665 176.870 0.039 0.000 0.984 134 L CA -1.517 53.344 54.840 0.035 0.000 0.819 134 L CB 1.556 43.638 42.059 0.038 0.000 1.330 134 L HN -0.165 nan 8.230 nan 0.000 0.410 135 R N 1.318 121.839 120.500 0.035 0.000 2.638 135 R HA -0.004 4.336 4.340 -0.000 0.000 0.351 135 R C 1.134 177.455 176.300 0.034 0.000 0.871 135 R CA 0.957 57.076 56.100 0.032 0.000 1.091 135 R CB 0.198 30.516 30.300 0.031 0.000 0.900 135 R HN 1.104 nan 8.270 nan 0.000 0.405 136 G N 2.076 110.893 108.800 0.027 0.000 2.586 136 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.215 136 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.215 136 G C 1.154 176.043 174.900 -0.018 0.000 1.128 136 G CA 0.649 45.760 45.100 0.018 0.000 0.774 136 G HN 0.623 nan 8.290 nan 0.000 0.543 137 S N 0.008 115.701 115.700 -0.012 0.000 2.436 137 S HA -0.006 4.464 4.470 -0.000 0.000 0.228 137 S C 1.948 176.538 174.600 -0.018 0.000 1.014 137 S CA 0.895 59.075 58.200 -0.033 0.000 0.950 137 S CB -0.096 63.098 63.200 -0.009 0.000 0.784 137 S HN 0.586 nan 8.310 nan 0.000 0.504 138 E N 0.498 120.724 120.200 0.045 0.000 2.489 138 E HA 0.123 4.473 4.350 -0.000 0.000 0.193 138 E C -0.575 176.144 176.600 0.199 0.000 1.057 138 E CA -0.094 56.389 56.400 0.139 0.000 0.866 138 E CB 0.611 30.393 29.700 0.137 0.000 0.916 138 E HN 0.242 nan 8.360 nan 0.000 0.500 139 V N 1.519 121.461 119.914 0.048 0.000 2.417 139 V HA 0.283 4.403 4.120 -0.000 0.000 0.291 139 V C -0.697 175.353 176.094 -0.073 0.000 1.024 139 V CA -0.610 61.745 62.300 0.090 0.000 0.861 139 V CB 0.720 32.587 31.823 0.075 0.000 0.985 139 V HN 0.022 nan 8.190 nan 0.000 0.436 140 F N 3.468 123.465 119.950 0.079 0.000 2.449 140 F HA 0.596 5.123 4.527 -0.000 0.000 0.342 140 F C 0.028 175.853 175.800 0.040 0.000 1.127 140 F CA -0.768 57.261 58.000 0.048 0.000 0.975 140 F CB 1.975 41.004 39.000 0.049 0.000 1.146 140 F HN 0.160 nan 8.300 nan 0.000 0.444 141 V N 5.200 125.198 119.914 0.141 0.000 2.398 141 V HA 0.414 4.534 4.120 -0.000 0.000 0.286 141 V C -0.742 175.332 176.094 -0.034 0.000 1.026 141 V CA -0.704 61.663 62.300 0.112 0.000 0.868 141 V CB 1.690 33.583 31.823 0.117 0.000 0.982 141 V HN 0.528 nan 8.190 nan 0.000 0.443 142 L N 5.677 126.891 121.223 -0.014 0.000 2.305 142 L HA 0.942 5.281 4.340 -0.000 0.000 0.284 142 L C -0.128 176.724 176.870 -0.030 0.000 1.013 142 L CA 0.098 54.864 54.840 -0.124 0.000 0.819 142 L CB 1.100 43.123 42.059 -0.061 0.000 1.227 142 L HN 0.770 nan 8.230 nan 0.000 0.417 143 A N 3.813 126.597 122.820 -0.059 0.000 2.594 143 A HA 0.532 4.852 4.320 -0.000 0.000 0.295 143 A C 0.345 178.071 177.584 0.236 0.000 1.071 143 A CA -0.491 51.640 52.037 0.156 0.000 0.685 143 A CB 1.175 20.369 19.000 0.323 0.000 1.285 143 A HN 0.652 nan 8.150 nan 0.000 0.405 144 E N 0.396 120.723 120.200 0.211 0.000 2.106 144 E HA -0.111 4.239 4.350 -0.000 0.000 0.192 144 E C -0.205 176.622 176.600 0.379 0.000 0.984 144 E CA 0.920 57.454 56.400 0.224 0.000 0.806 144 E CB 0.136 29.916 29.700 0.134 0.000 0.750 144 E HN 0.667 nan 8.360 nan 0.000 0.458 145 D N 1.189 121.765 120.400 0.294 0.000 2.343 145 D HA -0.028 4.612 4.640 -0.000 0.000 0.255 145 D C 0.997 177.361 176.300 0.105 0.000 1.187 145 D CA 0.103 54.221 54.000 0.198 0.000 0.875 145 D CB 0.841 41.727 40.800 0.144 0.000 1.136 145 D HN -0.104 nan 8.370 nan 0.000 0.469 146 E N 2.997 123.172 120.200 -0.041 0.000 2.085 146 E HA -0.204 4.146 4.350 -0.000 0.000 0.194 146 E C 1.194 177.628 176.600 -0.276 0.000 0.994 146 E CA 1.113 57.358 56.400 -0.258 0.000 0.801 146 E CB 0.015 29.584 29.700 -0.218 0.000 0.743 146 E HN 0.625 nan 8.360 nan 0.000 0.453 147 N N 0.107 118.715 118.700 -0.154 0.000 2.289 147 N HA -0.114 4.626 4.740 -0.000 0.000 0.184 147 N C 1.822 177.209 175.510 -0.205 0.000 1.016 147 N CA 0.632 53.594 53.050 -0.147 0.000 0.872 147 N CB 0.004 38.455 38.487 -0.059 0.000 0.973 147 N HN -0.077 nan 8.380 nan 0.000 0.433 148 V N 1.296 121.077 119.914 -0.223 0.000 2.720 148 V HA -0.207 3.913 4.120 -0.000 0.000 0.256 148 V C 2.401 178.086 176.094 -0.682 0.000 1.082 148 V CA 1.291 63.400 62.300 -0.318 0.000 1.101 148 V CB -0.566 31.191 31.823 -0.111 0.000 0.693 148 V HN 0.314 nan 8.190 nan 0.000 0.479 149 R N 0.384 120.305 120.500 -0.965 0.000 2.080 149 R HA -0.271 4.069 4.340 -0.000 0.000 0.236 149 R C 2.378 178.289 176.300 -0.647 0.000 1.137 149 R CA 2.325 57.660 56.100 -1.274 0.000 0.943 149 R CB -0.233 29.414 30.300 -1.089 0.000 0.846 149 R HN 0.379 nan 8.270 nan 0.000 0.431 150 K N 0.656 120.799 120.400 -0.429 0.000 2.001 150 K HA -0.189 4.131 4.320 -0.000 0.000 0.214 150 K C 1.957 178.413 176.600 -0.240 0.000 1.050 150 K CA 2.329 58.457 56.287 -0.265 0.000 0.934 150 K CB -0.004 32.387 32.500 -0.181 0.000 0.718 150 K HN 0.170 nan 8.250 nan 0.000 0.443 151 K N -0.243 120.013 120.400 -0.239 0.000 2.103 151 K HA -0.148 4.172 4.320 -0.000 0.000 0.207 151 K C 2.042 178.470 176.600 -0.287 0.000 1.048 151 K CA 1.604 57.795 56.287 -0.161 0.000 0.930 151 K CB -0.245 32.251 32.500 -0.008 0.000 0.716 151 K HN -0.003 nan 8.250 nan 0.000 0.444 152 V N 2.026 121.612 119.914 -0.546 0.000 2.307 152 V HA -0.207 3.913 4.120 -0.000 0.000 0.245 152 V C 2.273 178.201 176.094 -0.277 0.000 1.045 152 V CA 1.502 63.451 62.300 -0.585 0.000 1.024 152 V CB -0.423 31.036 31.823 -0.607 0.000 0.651 152 V HN 0.255 nan 8.190 nan 0.000 0.449 153 L N -0.391 120.695 121.223 -0.229 0.000 2.042 153 L HA -0.226 4.114 4.340 -0.000 0.000 0.210 153 L C 2.682 179.490 176.870 -0.103 0.000 1.076 153 L CA 1.914 56.670 54.840 -0.141 0.000 0.749 153 L CB -0.701 41.279 42.059 -0.132 0.000 0.893 153 L HN 0.235 nan 8.230 nan 0.000 0.432 154 R N 0.025 120.463 120.500 -0.103 0.000 2.170 154 R HA -0.132 4.207 4.340 -0.000 0.000 0.242 154 R C 1.747 178.033 176.300 -0.023 0.000 1.145 154 R CA 1.515 57.582 56.100 -0.056 0.000 0.984 154 R CB 0.004 30.276 30.300 -0.047 0.000 0.869 154 R HN 0.267 nan 8.270 nan 0.000 0.455 155 S N -1.263 114.424 115.700 -0.021 0.000 2.597 155 S HA 0.221 4.691 4.470 -0.000 0.000 0.224 155 S C 0.815 175.421 174.600 0.009 0.000 0.955 155 S CA 0.298 58.517 58.200 0.030 0.000 0.933 155 S CB 1.354 64.625 63.200 0.117 0.000 0.788 155 S HN 0.626 nan 8.310 nan 0.000 0.488 156 G N 1.296 110.079 108.800 -0.028 0.000 2.143 156 G HA2 -0.182 3.777 3.960 -0.000 0.000 0.249 156 G HA3 -0.182 3.777 3.960 -0.000 0.000 0.249 156 G C 0.166 175.031 174.900 -0.057 0.000 0.981 156 G CA 0.017 45.096 45.100 -0.036 0.000 0.665 156 G HN 0.864 nan 8.290 nan 0.000 0.528 157 A N -0.392 122.386 122.820 -0.070 0.000 2.256 157 A HA 0.765 5.085 4.320 -0.000 0.000 0.318 157 A C 0.415 177.908 177.584 -0.152 0.000 1.103 157 A CA -0.428 51.544 52.037 -0.108 0.000 0.860 157 A CB 0.555 19.519 19.000 -0.061 0.000 1.182 157 A HN 0.331 nan 8.150 nan 0.000 0.501 158 N N -0.523 118.021 118.700 -0.261 0.000 2.463 158 N HA 0.479 5.219 4.740 -0.000 0.000 0.270 158 N C -1.430 174.051 175.510 -0.047 0.000 1.205 158 N CA 0.114 53.029 53.050 -0.226 0.000 0.974 158 N CB 1.248 39.437 38.487 -0.496 0.000 1.197 158 N HN 0.541 nan 8.380 nan 0.000 0.504 159 F N 0.543 120.422 119.950 -0.119 0.000 2.518 159 F HA 0.410 4.937 4.527 -0.000 0.000 0.323 159 F C -1.170 174.645 175.800 0.025 0.000 1.129 159 F CA -0.773 57.188 58.000 -0.066 0.000 0.920 159 F CB 1.088 40.013 39.000 -0.124 0.000 1.160 159 F HN 0.085 nan 8.300 nan 0.000 0.440 160 V N 5.831 125.359 119.914 -0.644 0.000 2.398 160 V HA 0.239 4.359 4.120 -0.000 0.000 0.286 160 V C -0.279 175.328 176.094 -0.812 0.000 1.026 160 V CA -0.699 61.319 62.300 -0.469 0.000 0.868 160 V CB 1.279 33.002 31.823 -0.166 0.000 0.982 160 V HN 0.801 nan 8.190 nan 0.000 0.443 161 H N 3.569 122.325 119.070 -0.524 0.000 2.705 161 H HA 0.644 5.200 4.556 -0.000 0.000 0.291 161 H C 0.160 175.403 175.328 -0.142 0.000 1.085 161 H CA 0.232 56.109 56.048 -0.285 0.000 1.357 161 H CB 0.899 30.714 29.762 0.090 0.000 1.419 161 H HN 0.903 nan 8.280 nan 0.000 0.462 162 G N 3.435 112.098 108.800 -0.230 0.000 2.506 162 G HA2 0.017 3.977 3.960 -0.000 0.000 0.292 162 G HA3 0.017 3.977 3.960 -0.000 0.000 0.292 162 G C -1.766 173.057 174.900 -0.128 0.000 1.425 162 G CA -0.819 44.151 45.100 -0.217 0.000 0.788 162 G HN 0.552 nan 8.290 nan 0.000 0.490 163 D N 0.237 120.574 120.400 -0.105 0.000 2.359 163 D HA 0.497 5.137 4.640 -0.000 0.000 0.230 163 D C -1.551 174.714 176.300 -0.059 0.000 1.118 163 D CA -2.321 51.643 54.000 -0.060 0.000 0.844 163 D CB 2.022 42.791 40.800 -0.052 0.000 1.059 163 D HN -0.031 nan 8.370 nan 0.000 0.493 164 P HA -0.022 nan 4.420 nan 0.000 0.239 164 P C 0.847 178.094 177.300 -0.089 0.000 1.184 164 P CA 0.858 63.931 63.100 -0.046 0.000 0.760 164 P CB 0.110 31.806 31.700 -0.006 0.000 0.884 165 T N -4.846 109.641 114.554 -0.113 0.000 3.086 165 T HA 0.155 4.505 4.350 -0.000 0.000 0.250 165 T C 0.784 175.305 174.700 -0.298 0.000 1.074 165 T CA -0.263 61.677 62.100 -0.266 0.000 0.988 165 T CB -0.133 68.632 68.868 -0.173 0.000 0.988 165 T HN -0.082 nan 8.240 nan 0.000 0.530 166 R N 1.062 121.469 120.500 -0.155 0.000 2.229 166 R HA 0.531 4.870 4.340 -0.000 0.000 0.332 166 R C 1.007 177.246 176.300 -0.101 0.000 0.989 166 R CA -0.334 55.699 56.100 -0.112 0.000 0.842 166 R CB 0.672 30.929 30.300 -0.071 0.000 1.119 166 R HN -0.022 nan 8.270 nan 0.000 0.456 167 V N 2.712 122.569 119.914 -0.094 0.000 2.250 167 V HA -0.374 3.746 4.120 -0.000 0.000 0.250 167 V C 2.066 178.125 176.094 -0.059 0.000 1.060 167 V CA 2.551 64.808 62.300 -0.072 0.000 1.030 167 V CB -0.645 31.147 31.823 -0.051 0.000 0.643 167 V HN 0.977 nan 8.190 nan 0.000 0.445 168 S N -0.316 115.354 115.700 -0.051 0.000 2.419 168 S HA -0.265 4.205 4.470 -0.000 0.000 0.235 168 S C 1.586 176.152 174.600 -0.056 0.000 1.019 168 S CA 1.751 59.922 58.200 -0.047 0.000 0.982 168 S CB -0.538 62.638 63.200 -0.040 0.000 0.789 168 S HN 0.630 nan 8.310 nan 0.000 0.490 169 D N 1.645 122.006 120.400 -0.065 0.000 2.162 169 D HA 0.137 4.776 4.640 -0.000 0.000 0.203 169 D C 1.950 178.207 176.300 -0.072 0.000 0.967 169 D CA 0.617 54.572 54.000 -0.073 0.000 0.840 169 D CB -0.376 40.374 40.800 -0.083 0.000 0.972 169 D HN 0.356 nan 8.370 nan 0.000 0.482 170 L N 0.898 122.080 121.223 -0.069 0.000 2.017 170 L HA -0.169 4.171 4.340 -0.000 0.000 0.208 170 L C 2.351 179.185 176.870 -0.060 0.000 1.073 170 L CA 1.226 56.029 54.840 -0.062 0.000 0.745 170 L CB -0.337 41.685 42.059 -0.061 0.000 0.894 170 L HN 0.006 nan 8.230 nan 0.000 0.432 171 E N 0.449 120.614 120.200 -0.058 0.000 2.049 171 E HA -0.302 4.048 4.350 -0.000 0.000 0.198 171 E C 2.106 178.664 176.600 -0.070 0.000 1.007 171 E CA 1.871 58.237 56.400 -0.056 0.000 0.809 171 E CB -0.135 29.536 29.700 -0.048 0.000 0.749 171 E HN 0.467 nan 8.360 nan 0.000 0.450 172 K N 0.362 120.720 120.400 -0.071 0.000 2.442 172 K HA 0.011 4.331 4.320 -0.000 0.000 0.198 172 K C 1.459 177.998 176.600 -0.102 0.000 1.042 172 K CA 1.171 57.411 56.287 -0.078 0.000 0.958 172 K CB 0.177 32.639 32.500 -0.063 0.000 0.766 172 K HN 0.027 nan 8.250 nan 0.000 0.474 173 A N 1.639 124.397 122.820 -0.105 0.000 2.337 173 A HA 0.116 4.436 4.320 -0.000 0.000 0.227 173 A C -0.301 177.153 177.584 -0.216 0.000 1.259 173 A CA -0.235 51.725 52.037 -0.129 0.000 0.870 173 A CB -0.307 18.653 19.000 -0.068 0.000 0.927 173 A HN 0.542 nan 8.150 nan 0.000 0.497 174 N N -1.350 117.235 118.700 -0.190 0.000 2.776 174 N HA -0.149 4.591 4.740 -0.000 0.000 0.249 174 N C 0.761 176.283 175.510 0.020 0.000 1.111 174 N CA 0.840 53.794 53.050 -0.160 0.000 0.711 174 N CB -1.897 36.312 38.487 -0.465 0.000 1.065 174 N HN 0.258 nan 8.380 nan 0.000 0.556 175 V N -0.004 119.894 119.914 -0.027 0.000 2.490 175 V HA -0.277 3.843 4.120 -0.000 0.000 0.250 175 V C 2.589 178.674 176.094 -0.015 0.000 1.061 175 V CA 2.404 64.691 62.300 -0.022 0.000 1.064 175 V CB -0.294 31.509 31.823 -0.034 0.000 0.670 175 V HN 0.418 nan 8.190 nan 0.000 0.461 176 R N 1.299 121.798 120.500 -0.002 0.000 2.326 176 R HA -0.203 4.137 4.340 -0.000 0.000 0.216 176 R C 1.707 178.009 176.300 0.004 0.000 1.064 176 R CA 2.308 58.408 56.100 -0.000 0.000 0.827 176 R CB -1.196 29.103 30.300 -0.001 0.000 0.809 176 R HN 0.459 nan 8.270 nan 0.000 0.430 177 G N -1.171 107.655 108.800 0.043 0.000 3.814 177 G HA2 0.531 4.491 3.960 -0.000 0.000 0.293 177 G HA3 0.531 4.491 3.960 -0.000 0.000 0.293 177 G C -0.490 174.387 174.900 -0.039 0.000 1.243 177 G CA 0.107 45.222 45.100 0.025 0.000 1.053 177 G HN 0.633 nan 8.290 nan 0.000 0.562 178 A N -0.011 122.702 122.820 -0.180 0.000 2.366 178 A HA 0.463 4.783 4.320 -0.000 0.000 0.249 178 A C 1.568 178.981 177.584 -0.285 0.000 1.084 178 A CA -0.321 51.393 52.037 -0.538 0.000 0.794 178 A CB 0.495 19.187 19.000 -0.513 0.000 1.034 178 A HN 0.397 nan 8.150 nan 0.000 0.491 179 R N 0.183 120.509 120.500 -0.290 0.000 2.092 179 R HA 0.130 4.470 4.340 -0.000 0.000 0.231 179 R C 0.432 176.680 176.300 -0.086 0.000 1.119 179 R CA 1.547 57.571 56.100 -0.127 0.000 0.970 179 R CB -0.106 30.143 30.300 -0.083 0.000 0.864 179 R HN 0.993 nan 8.270 nan 0.000 0.440 180 A N -0.859 121.904 122.820 -0.095 0.000 2.599 180 A HA 0.492 4.812 4.320 -0.000 0.000 0.294 180 A C -1.651 175.908 177.584 -0.043 0.000 1.055 180 A CA -0.741 51.265 52.037 -0.051 0.000 0.683 180 A CB 1.810 20.797 19.000 -0.021 0.000 1.278 180 A HN -0.026 nan 8.150 nan 0.000 0.412 181 V N 1.751 121.652 119.914 -0.022 0.000 2.448 181 V HA 0.489 4.609 4.120 -0.000 0.000 0.295 181 V C -0.521 175.583 176.094 0.015 0.000 1.025 181 V CA -0.193 62.105 62.300 -0.002 0.000 0.859 181 V CB 1.372 33.190 31.823 -0.009 0.000 0.988 181 V HN 0.675 nan 8.190 nan 0.000 0.431 182 I N 4.899 125.491 120.570 0.036 0.000 2.336 182 I HA 0.444 4.614 4.170 -0.000 0.000 0.292 182 I C -0.503 175.645 176.117 0.052 0.000 0.991 182 I CA -0.525 60.801 61.300 0.043 0.000 1.227 182 I CB 1.829 39.863 38.000 0.055 0.000 1.366 182 I HN 0.301 nan 8.210 nan 0.000 0.466 183 V N 5.659 125.598 119.914 0.041 0.000 2.350 183 V HA 0.403 4.523 4.120 -0.000 0.000 0.285 183 V C -0.453 175.670 176.094 0.048 0.000 1.014 183 V CA -0.554 61.772 62.300 0.044 0.000 0.831 183 V CB 1.340 33.180 31.823 0.029 0.000 1.000 183 V HN 0.733 nan 8.190 nan 0.000 0.433 184 N N 5.401 124.139 118.700 0.063 0.000 2.640 184 N HA 0.501 5.241 4.740 -0.000 0.000 0.262 184 N C -1.206 174.351 175.510 0.077 0.000 1.174 184 N CA -0.235 52.853 53.050 0.063 0.000 0.791 184 N CB 0.774 39.293 38.487 0.053 0.000 1.279 184 N HN 0.582 nan 8.380 nan 0.000 0.535 185 L N 0.920 122.183 121.223 0.068 0.000 2.335 185 L HA 0.507 4.847 4.340 -0.000 0.000 0.268 185 L C 1.495 178.404 176.870 0.066 0.000 1.016 185 L CA -0.838 54.047 54.840 0.074 0.000 0.805 185 L CB 1.090 43.188 42.059 0.065 0.000 1.311 185 L HN 0.409 nan 8.230 nan 0.000 0.456 186 E N -0.033 120.208 120.200 0.069 0.000 2.333 186 E HA -0.095 4.255 4.350 -0.000 0.000 0.198 186 E C 0.013 176.631 176.600 0.031 0.000 1.007 186 E CA 0.763 57.199 56.400 0.060 0.000 0.845 186 E CB 0.208 29.947 29.700 0.066 0.000 0.766 186 E HN 0.581 nan 8.360 nan 0.000 0.507 187 S N -1.101 114.611 115.700 0.021 0.000 2.588 187 S HA 0.191 4.661 4.470 -0.000 0.000 0.275 187 S C 0.050 174.644 174.600 -0.009 0.000 1.130 187 S CA -0.990 57.205 58.200 -0.008 0.000 0.855 187 S CB 1.825 65.023 63.200 -0.003 0.000 1.116 187 S HN -0.224 nan 8.310 nan 0.000 0.472 188 D N 1.858 122.237 120.400 -0.035 0.000 2.123 188 D HA -0.078 4.562 4.640 -0.000 0.000 0.196 188 D C 1.949 178.248 176.300 -0.001 0.000 0.992 188 D CA 1.786 55.771 54.000 -0.026 0.000 0.833 188 D CB -0.562 40.211 40.800 -0.046 0.000 0.954 188 D HN 0.539 nan 8.370 nan 0.000 0.455 189 S N 0.970 116.669 115.700 -0.001 0.000 2.369 189 S HA -0.235 4.235 4.470 -0.000 0.000 0.225 189 S C 1.850 176.480 174.600 0.049 0.000 1.043 189 S CA 1.488 59.693 58.200 0.009 0.000 1.074 189 S CB -0.373 62.827 63.200 -0.001 0.000 0.962 189 S HN 0.453 nan 8.310 nan 0.000 0.433 190 E N 0.371 120.606 120.200 0.059 0.000 2.150 190 E HA -0.076 4.274 4.350 -0.000 0.000 0.193 190 E C 2.190 178.838 176.600 0.080 0.000 0.985 190 E CA 1.345 57.801 56.400 0.094 0.000 0.814 190 E CB -0.405 29.340 29.700 0.075 0.000 0.752 190 E HN 0.415 nan 8.360 nan 0.000 0.466 191 T N 1.632 116.217 114.554 0.052 0.000 2.708 191 T HA -0.142 4.208 4.350 -0.000 0.000 0.266 191 T C 2.000 176.727 174.700 0.045 0.000 1.037 191 T CA 1.019 63.143 62.100 0.040 0.000 1.146 191 T CB -0.211 68.672 68.868 0.025 0.000 0.865 191 T HN 0.110 nan 8.240 nan 0.000 0.435 192 I N 0.132 120.732 120.570 0.051 0.000 2.142 192 I HA -0.228 3.942 4.170 -0.000 0.000 0.240 192 I C 2.518 178.698 176.117 0.104 0.000 1.078 192 I CA 1.603 62.935 61.300 0.054 0.000 1.343 192 I CB -0.518 37.503 38.000 0.035 0.000 1.046 192 I HN 0.416 nan 8.210 nan 0.000 0.405 193 H N -0.009 119.059 119.070 -0.003 0.000 2.319 193 H HA -0.301 4.254 4.556 -0.000 0.000 0.297 193 H C 2.581 177.908 175.328 -0.001 0.000 1.097 193 H CA 1.920 57.967 56.048 -0.002 0.000 1.285 193 H CB 0.086 29.848 29.762 -0.001 0.000 1.368 193 H HN 0.537 nan 8.280 nan 0.000 0.495 194 C N 0.587 119.889 119.300 0.002 0.000 2.413 194 C HA -0.158 4.302 4.460 -0.000 0.000 0.276 194 C C 2.762 177.729 174.990 -0.038 0.000 1.236 194 C CA 1.252 60.230 59.018 -0.067 0.000 1.735 194 C CB -1.305 26.422 27.740 -0.021 0.000 2.031 194 C HN 0.579 nan 8.230 nan 0.000 0.474 195 I N 0.728 121.299 120.570 0.002 0.000 2.179 195 I HA -0.209 3.961 4.170 -0.000 0.000 0.242 195 I C 2.506 178.626 176.117 0.003 0.000 1.088 195 I CA 1.690 62.992 61.300 0.003 0.000 1.357 195 I CB -0.460 37.547 38.000 0.012 0.000 1.051 195 I HN 0.354 nan 8.210 nan 0.000 0.409 196 L N 0.405 121.644 121.223 0.026 0.000 2.081 196 L HA -0.203 4.137 4.340 -0.000 0.000 0.212 196 L C 2.632 179.505 176.870 0.005 0.000 1.080 196 L CA 1.640 56.501 54.840 0.035 0.000 0.754 196 L CB -1.246 40.868 42.059 0.091 0.000 0.893 196 L HN 0.373 nan 8.230 nan 0.000 0.433 197 G N 0.116 108.894 108.800 -0.038 0.000 2.404 197 G HA2 -0.192 3.768 3.960 -0.000 0.000 0.215 197 G HA3 -0.192 3.768 3.960 -0.000 0.000 0.215 197 G C 1.590 176.461 174.900 -0.049 0.000 1.174 197 G CA 0.598 45.653 45.100 -0.074 0.000 0.780 197 G HN 0.282 nan 8.290 nan 0.000 0.537 198 I N 0.179 120.724 120.570 -0.041 0.000 2.286 198 I HA -0.118 4.051 4.170 -0.000 0.000 0.248 198 I C 2.883 178.987 176.117 -0.022 0.000 1.115 198 I CA 0.677 61.959 61.300 -0.031 0.000 1.392 198 I CB -0.049 37.936 38.000 -0.025 0.000 1.065 198 I HN -0.007 nan 8.210 nan 0.000 0.418 199 R N 0.733 121.224 120.500 -0.014 0.000 2.148 199 R HA -0.094 4.246 4.340 -0.000 0.000 0.227 199 R C 2.012 178.306 176.300 -0.009 0.000 1.103 199 R CA 0.822 56.917 56.100 -0.009 0.000 0.983 199 R CB -0.358 29.940 30.300 -0.003 0.000 0.874 199 R HN 0.288 nan 8.270 nan 0.000 0.451 200 K N 0.446 120.839 120.400 -0.011 0.000 2.288 200 K HA 0.011 4.331 4.320 -0.000 0.000 0.201 200 K C 2.041 178.632 176.600 -0.014 0.000 1.048 200 K CA 0.811 57.092 56.287 -0.010 0.000 0.956 200 K CB -0.014 32.480 32.500 -0.009 0.000 0.746 200 K HN 0.233 nan 8.250 nan 0.000 0.461 201 I N -0.111 120.447 120.570 -0.019 0.000 2.494 201 I HA -0.055 4.115 4.170 -0.000 0.000 0.250 201 I C 0.493 176.600 176.117 -0.018 0.000 1.112 201 I CA 0.493 61.780 61.300 -0.021 0.000 1.438 201 I CB 0.304 38.287 38.000 -0.028 0.000 1.111 201 I HN -0.066 nan 8.210 nan 0.000 0.431 202 D N 0.199 120.589 120.400 -0.017 0.000 2.736 202 D HA 0.098 4.738 4.640 -0.000 0.000 0.243 202 D C 0.085 176.377 176.300 -0.013 0.000 1.304 202 D CA -0.201 53.790 54.000 -0.015 0.000 0.934 202 D CB 1.934 42.722 40.800 -0.018 0.000 1.382 202 D HN 0.053 nan 8.370 nan 0.000 0.571 203 E N 1.261 121.455 120.200 -0.010 0.000 2.358 203 E HA -0.065 4.285 4.350 -0.000 0.000 0.195 203 E C 0.978 177.574 176.600 -0.007 0.000 1.010 203 E CA 0.742 57.138 56.400 -0.007 0.000 0.856 203 E CB 0.438 30.135 29.700 -0.005 0.000 0.795 203 E HN 0.387 nan 8.360 nan 0.000 0.504 204 S N -1.164 114.531 115.700 -0.009 0.000 2.733 204 S HA 0.135 4.605 4.470 -0.000 0.000 0.247 204 S C 0.351 174.943 174.600 -0.013 0.000 1.043 204 S CA -0.504 57.691 58.200 -0.009 0.000 1.066 204 S CB 0.601 63.797 63.200 -0.007 0.000 1.045 204 S HN 0.053 nan 8.310 nan 0.000 0.586 205 V N 3.520 123.423 119.914 -0.018 0.000 2.694 205 V HA 0.243 4.363 4.120 -0.000 0.000 0.306 205 V C 0.613 176.694 176.094 -0.022 0.000 1.054 205 V CA -0.270 62.014 62.300 -0.027 0.000 1.161 205 V CB 0.402 32.203 31.823 -0.037 0.000 0.916 205 V HN 0.648 nan 8.190 nan 0.000 0.490 206 R N 6.261 126.747 120.500 -0.023 0.000 2.484 206 R HA 0.301 4.641 4.340 -0.000 0.000 0.293 206 R C -0.665 175.626 176.300 -0.015 0.000 1.023 206 R CA 0.116 56.206 56.100 -0.016 0.000 1.037 206 R CB 0.128 30.420 30.300 -0.014 0.000 0.951 206 R HN 0.764 nan 8.270 nan 0.000 0.418 207 I N 6.931 127.496 120.570 -0.008 0.000 2.418 207 I HA 0.299 4.469 4.170 -0.000 0.000 0.287 207 I C -0.404 175.713 176.117 0.001 0.000 1.008 207 I CA -0.819 60.478 61.300 -0.004 0.000 1.104 207 I CB 1.720 39.718 38.000 -0.004 0.000 1.264 207 I HN 0.567 nan 8.210 nan 0.000 0.438 208 I N 5.681 126.254 120.570 0.005 0.000 2.441 208 I HA 0.756 4.926 4.170 -0.000 0.000 0.295 208 I C -0.041 176.084 176.117 0.013 0.000 0.994 208 I CA -0.372 60.934 61.300 0.009 0.000 1.144 208 I CB 1.944 39.950 38.000 0.011 0.000 1.314 208 I HN 0.613 nan 8.210 nan 0.000 0.445 209 A N 4.678 127.505 122.820 0.012 0.000 2.520 209 A HA 0.565 4.885 4.320 -0.000 0.000 0.298 209 A C -1.073 176.523 177.584 0.019 0.000 1.051 209 A CA -0.589 51.458 52.037 0.016 0.000 0.690 209 A CB 1.576 20.583 19.000 0.011 0.000 1.281 209 A HN 0.709 nan 8.150 nan 0.000 0.402 210 E N 1.012 121.230 120.200 0.031 0.000 2.200 210 E HA 0.574 4.924 4.350 -0.000 0.000 0.283 210 E C -0.152 176.471 176.600 0.038 0.000 1.015 210 E CA -0.385 56.043 56.400 0.046 0.000 0.819 210 E CB 1.361 31.103 29.700 0.070 0.000 1.081 210 E HN 0.829 nan 8.360 nan 0.000 0.397 211 A N 3.768 126.608 122.820 0.033 0.000 2.312 211 A HA 0.200 4.520 4.320 -0.000 0.000 0.326 211 A C 0.601 178.177 177.584 -0.013 0.000 1.172 211 A CA -0.478 51.556 52.037 -0.006 0.000 0.821 211 A CB 1.295 20.276 19.000 -0.032 0.000 1.166 211 A HN 0.900 nan 8.150 nan 0.000 0.493 212 E N 1.581 121.697 120.200 -0.139 0.000 2.079 212 E HA 0.033 4.383 4.350 -0.000 0.000 0.191 212 E C 0.315 176.750 176.600 -0.275 0.000 0.961 212 E CA 0.357 56.510 56.400 -0.411 0.000 0.823 212 E CB 0.172 29.521 29.700 -0.584 0.000 0.789 212 E HN 0.712 nan 8.360 nan 0.000 0.459 213 R N -0.038 120.369 120.500 -0.155 0.000 2.428 213 R HA 0.139 4.479 4.340 -0.000 0.000 0.294 213 R C 0.390 176.699 176.300 0.014 0.000 1.000 213 R CA -0.340 55.723 56.100 -0.061 0.000 0.960 213 R CB 0.773 31.041 30.300 -0.052 0.000 1.076 213 R HN 0.196 nan 8.270 nan 0.000 0.475 214 Y N 3.049 123.331 120.300 -0.029 0.000 2.081 214 Y HA -0.332 4.218 4.550 -0.000 0.000 0.280 214 Y C 1.930 177.824 175.900 -0.010 0.000 1.163 214 Y CA 2.398 60.493 58.100 -0.008 0.000 1.135 214 Y CB 0.196 38.657 38.460 0.002 0.000 0.970 214 Y HN 0.720 nan 8.280 nan 0.000 0.498 215 E N -0.951 119.364 120.200 0.190 0.000 2.331 215 E HA -0.224 4.126 4.350 -0.000 0.000 0.199 215 E C 1.115 177.710 176.600 -0.009 0.000 1.008 215 E CA 1.398 57.861 56.400 0.105 0.000 0.843 215 E CB -0.398 29.357 29.700 0.093 0.000 0.761 215 E HN 0.489 nan 8.360 nan 0.000 0.507 216 N N 0.339 119.013 118.700 -0.044 0.000 2.280 216 N HA 0.146 4.886 4.740 -0.000 0.000 0.192 216 N C 1.510 176.969 175.510 -0.086 0.000 1.109 216 N CA 0.125 53.142 53.050 -0.055 0.000 0.855 216 N CB 0.201 38.661 38.487 -0.044 0.000 0.974 216 N HN 0.270 nan 8.380 nan 0.000 0.482 217 I N 1.566 122.043 120.570 -0.154 0.000 2.058 217 I HA -0.294 3.876 4.170 -0.000 0.000 0.235 217 I C 2.448 178.495 176.117 -0.118 0.000 1.053 217 I CA 1.329 62.528 61.300 -0.168 0.000 1.313 217 I CB -0.320 37.501 38.000 -0.299 0.000 1.039 217 I HN 0.156 nan 8.210 nan 0.000 0.396 218 E N 0.558 120.682 120.200 -0.127 0.000 2.172 218 E HA -0.353 3.997 4.350 -0.000 0.000 0.213 218 E C 2.199 178.773 176.600 -0.043 0.000 1.051 218 E CA 2.010 58.368 56.400 -0.070 0.000 0.860 218 E CB -0.013 29.657 29.700 -0.050 0.000 0.755 218 E HN 0.465 nan 8.360 nan 0.000 0.462 219 Q N -0.164 119.612 119.800 -0.040 0.000 2.083 219 Q HA -0.104 4.236 4.340 -0.000 0.000 0.198 219 Q C 2.522 178.510 176.000 -0.020 0.000 0.969 219 Q CA 0.887 56.675 55.803 -0.024 0.000 0.838 219 Q CB -0.247 28.479 28.738 -0.020 0.000 0.900 219 Q HN 0.461 nan 8.270 nan 0.000 0.436 220 L N 0.167 121.374 121.223 -0.027 0.000 2.083 220 L HA -0.160 4.180 4.340 -0.000 0.000 0.209 220 L C 2.655 179.515 176.870 -0.016 0.000 1.083 220 L CA 1.280 56.109 54.840 -0.017 0.000 0.752 220 L CB -0.601 41.445 42.059 -0.021 0.000 0.899 220 L HN 0.223 nan 8.230 nan 0.000 0.433 221 R N -0.089 120.397 120.500 -0.024 0.000 2.070 221 R HA -0.133 4.207 4.340 -0.000 0.000 0.233 221 R C 2.479 178.771 176.300 -0.012 0.000 1.137 221 R CA 1.348 57.436 56.100 -0.020 0.000 0.945 221 R CB -0.075 30.208 30.300 -0.027 0.000 0.845 221 R HN 0.183 nan 8.270 nan 0.000 0.430 222 M N -0.068 119.525 119.600 -0.012 0.000 2.202 222 M HA -0.117 4.363 4.480 -0.000 0.000 0.262 222 M C 2.257 178.556 176.300 -0.002 0.000 1.063 222 M CA 1.520 56.816 55.300 -0.006 0.000 1.097 222 M CB -0.593 32.003 32.600 -0.006 0.000 1.382 222 M HN 0.308 nan 8.290 nan 0.000 0.413 223 A N -0.637 122.183 122.820 -0.000 0.000 2.067 223 A HA 0.168 4.488 4.320 -0.000 0.000 0.219 223 A C 1.557 179.144 177.584 0.005 0.000 1.158 223 A CA 1.553 53.594 52.037 0.007 0.000 0.661 223 A CB -0.574 18.434 19.000 0.013 0.000 0.801 223 A HN 0.659 nan 8.150 nan 0.000 0.452 224 G N -2.616 106.184 108.800 0.000 0.000 2.245 224 G HA2 0.332 4.292 3.960 -0.000 0.000 0.116 224 G HA3 0.332 4.292 3.960 -0.000 0.000 0.116 224 G C -0.035 174.863 174.900 -0.002 0.000 1.054 224 G CA -0.051 45.049 45.100 -0.001 0.000 0.728 224 G HN 1.358 nan 8.290 nan 0.000 0.483 225 A N 0.095 122.913 122.820 -0.004 0.000 2.274 225 A HA 0.680 5.000 4.320 -0.000 0.000 0.309 225 A C 1.018 178.599 177.584 -0.005 0.000 1.226 225 A CA 0.145 52.180 52.037 -0.004 0.000 0.853 225 A CB 0.609 19.606 19.000 -0.005 0.000 1.146 225 A HN 0.143 nan 8.150 nan 0.000 0.518 226 D N 0.571 120.969 120.400 -0.003 0.000 2.123 226 D HA -0.039 4.601 4.640 -0.000 0.000 0.200 226 D C 0.327 176.626 176.300 -0.002 0.000 0.976 226 D CA 1.452 55.451 54.000 -0.002 0.000 0.831 226 D CB 0.353 41.152 40.800 -0.001 0.000 0.974 226 D HN 0.590 nan 8.370 nan 0.000 0.469 227 Q N 0.533 120.332 119.800 -0.001 0.000 2.292 227 Q HA 0.358 4.698 4.340 -0.000 0.000 0.270 227 Q C -1.443 174.556 176.000 -0.002 0.000 1.024 227 Q CA -0.508 55.295 55.803 -0.001 0.000 0.768 227 Q CB 2.375 31.115 28.738 0.003 0.000 1.250 227 Q HN -0.240 nan 8.270 nan 0.000 0.447 228 V N 5.295 125.205 119.914 -0.008 0.000 2.532 228 V HA 0.578 4.698 4.120 -0.000 0.000 0.295 228 V C -0.101 175.992 176.094 -0.003 0.000 1.041 228 V CA -0.539 61.755 62.300 -0.010 0.000 0.926 228 V CB 1.519 33.325 31.823 -0.030 0.000 0.992 228 V HN 0.738 nan 8.190 nan 0.000 0.457 229 I N 2.579 123.154 120.570 0.008 0.000 2.465 229 I HA 0.404 4.574 4.170 -0.000 0.000 0.291 229 I C 0.020 176.161 176.117 0.040 0.000 1.014 229 I CA -0.120 61.192 61.300 0.020 0.000 1.093 229 I CB 2.196 40.209 38.000 0.022 0.000 1.267 229 I HN 0.475 nan 8.210 nan 0.000 0.431 230 S N 6.931 122.661 115.700 0.051 0.000 2.217 230 S HA 0.242 4.712 4.470 -0.000 0.000 0.168 230 S C -1.667 173.015 174.600 0.137 0.000 1.526 230 S CA -1.024 57.232 58.200 0.093 0.000 1.150 230 S CB 0.341 63.581 63.200 0.066 0.000 1.158 230 S HN 0.526 nan 8.310 nan 0.000 0.473 231 P HA -0.081 nan 4.420 nan 0.000 0.218 231 P C 0.912 178.273 177.300 0.100 0.000 1.149 231 P CA 1.177 64.322 63.100 0.076 0.000 0.817 231 P CB -0.059 31.626 31.700 -0.024 0.000 0.785 232 F N -0.669 119.290 119.950 0.015 0.000 2.293 232 F HA -0.064 4.463 4.527 -0.000 0.000 0.297 232 F C 2.467 178.290 175.800 0.038 0.000 1.089 232 F CA 0.172 58.185 58.000 0.021 0.000 1.377 232 F CB -1.005 38.008 39.000 0.021 0.000 1.051 232 F HN -0.303 nan 8.300 nan 0.000 0.511 233 V N 0.660 120.735 119.914 0.269 0.000 2.307 233 V HA -0.285 3.835 4.120 -0.000 0.000 0.245 233 V C 2.220 178.403 176.094 0.149 0.000 1.045 233 V CA 1.700 64.121 62.300 0.203 0.000 1.024 233 V CB -0.524 31.440 31.823 0.235 0.000 0.651 233 V HN 0.275 nan 8.190 nan 0.000 0.449 234 I N 0.044 120.689 120.570 0.125 0.000 2.179 234 I HA -0.261 3.909 4.170 -0.000 0.000 0.242 234 I C 2.765 178.917 176.117 0.059 0.000 1.088 234 I CA 1.934 63.284 61.300 0.082 0.000 1.357 234 I CB -0.439 37.596 38.000 0.060 0.000 1.051 234 I HN 0.302 nan 8.210 nan 0.000 0.409 235 S N 0.506 116.234 115.700 0.046 0.000 2.370 235 S HA -0.161 4.309 4.470 -0.000 0.000 0.226 235 S C 2.128 176.749 174.600 0.034 0.000 1.033 235 S CA 1.698 59.906 58.200 0.014 0.000 1.011 235 S CB -0.693 62.484 63.200 -0.038 0.000 0.852 235 S HN 0.580 nan 8.310 nan 0.000 0.457 236 G N 1.828 110.668 108.800 0.068 0.000 2.408 236 G HA2 -0.152 3.808 3.960 -0.000 0.000 0.217 236 G HA3 -0.152 3.808 3.960 -0.000 0.000 0.217 236 G C 1.630 176.555 174.900 0.042 0.000 1.150 236 G CA 0.305 45.441 45.100 0.060 0.000 0.776 236 G HN 0.371 nan 8.290 nan 0.000 0.542 237 R N 0.300 120.829 120.500 0.048 0.000 2.081 237 R HA 0.095 4.435 4.340 -0.000 0.000 0.235 237 R C 2.601 178.919 176.300 0.029 0.000 1.131 237 R CA 0.523 56.645 56.100 0.036 0.000 0.960 237 R CB -1.164 29.164 30.300 0.047 0.000 0.856 237 R HN 0.391 nan 8.270 nan 0.000 0.436 238 L N 0.181 121.423 121.223 0.031 0.000 2.131 238 L HA -0.121 4.219 4.340 -0.000 0.000 0.210 238 L C 2.503 179.380 176.870 0.010 0.000 1.092 238 L CA 1.046 55.900 54.840 0.024 0.000 0.759 238 L CB -0.382 41.690 42.059 0.022 0.000 0.903 238 L HN 0.163 nan 8.230 nan 0.000 0.435 239 M N -0.396 119.209 119.600 0.009 0.000 2.059 239 M HA -0.195 4.285 4.480 -0.000 0.000 0.259 239 M C 2.632 178.932 176.300 -0.001 0.000 1.072 239 M CA 2.400 57.701 55.300 0.002 0.000 1.117 239 M CB -0.408 32.195 32.600 0.006 0.000 1.320 239 M HN 0.329 nan 8.290 nan 0.000 0.408 240 S N -0.236 115.466 115.700 0.003 0.000 2.406 240 S HA -0.074 4.396 4.470 -0.000 0.000 0.228 240 S C 1.905 176.504 174.600 -0.003 0.000 1.020 240 S CA 0.845 59.045 58.200 -0.001 0.000 0.965 240 S CB -0.417 62.783 63.200 0.001 0.000 0.798 240 S HN 0.283 nan 8.310 nan 0.000 0.488 241 R N 1.578 122.079 120.500 0.002 0.000 2.120 241 R HA 0.196 4.536 4.340 -0.000 0.000 0.234 241 R C 1.926 178.219 176.300 -0.012 0.000 1.123 241 R CA 1.286 57.387 56.100 0.002 0.000 0.975 241 R CB -0.510 29.800 30.300 0.016 0.000 0.866 241 R HN 0.425 nan 8.270 nan 0.000 0.446 242 S N -0.111 115.578 115.700 -0.018 0.000 2.605 242 S HA 0.131 4.601 4.470 -0.000 0.000 0.217 242 S C 1.391 175.963 174.600 -0.047 0.000 0.958 242 S CA -0.081 58.095 58.200 -0.041 0.000 0.919 242 S CB -0.041 63.137 63.200 -0.035 0.000 0.780 242 S HN 0.167 nan 8.310 nan 0.000 0.507 243 I N 1.913 122.462 120.570 -0.034 0.000 2.163 243 I HA -0.232 3.937 4.170 -0.000 0.000 0.243 243 I C 1.908 178.001 176.117 -0.041 0.000 1.085 243 I CA 1.483 62.765 61.300 -0.031 0.000 1.347 243 I CB 0.027 38.015 38.000 -0.020 0.000 1.044 243 I HN 0.284 nan 8.210 nan 0.000 0.408 244 D N -0.666 119.705 120.400 -0.048 0.000 2.414 244 D HA -0.033 4.607 4.640 -0.000 0.000 0.237 244 D C 1.245 177.482 176.300 -0.105 0.000 0.975 244 D CA 0.845 54.810 54.000 -0.058 0.000 0.917 244 D CB 0.019 40.796 40.800 -0.038 0.000 1.061 244 D HN 0.254 nan 8.370 nan 0.000 0.480 245 D N -0.280 120.035 120.400 -0.142 0.000 3.032 245 D HA 0.153 4.792 4.640 -0.000 0.000 0.280 245 D C 1.248 177.319 176.300 -0.382 0.000 1.381 245 D CA 1.220 55.034 54.000 -0.310 0.000 1.068 245 D CB -0.163 40.462 40.800 -0.292 0.000 1.148 245 D HN 0.222 nan 8.370 nan 0.000 0.401 246 G N 0.563 109.217 108.800 -0.243 0.000 2.225 246 G HA2 -0.330 3.630 3.960 -0.000 0.000 0.264 246 G HA3 -0.330 3.630 3.960 -0.000 0.000 0.264 246 G C 0.489 175.302 174.900 -0.144 0.000 1.060 246 G CA 0.595 45.605 45.100 -0.149 0.000 0.833 246 G HN 0.303 nan 8.290 nan 0.000 0.498 247 Y N -0.525 119.795 120.300 0.033 0.000 2.200 247 Y HA -0.071 4.479 4.550 -0.000 0.000 0.290 247 Y C 2.642 178.591 175.900 0.082 0.000 1.137 247 Y CA 1.718 59.845 58.100 0.046 0.000 1.163 247 Y CB -0.047 38.427 38.460 0.024 0.000 0.988 247 Y HN 0.552 nan 8.280 nan 0.000 0.518 248 E N 0.545 120.869 120.200 0.207 0.000 2.070 248 E HA -0.290 4.060 4.350 -0.000 0.000 0.197 248 E C 2.360 179.080 176.600 0.201 0.000 1.004 248 E CA 1.299 57.811 56.400 0.187 0.000 0.805 248 E CB -0.240 29.531 29.700 0.119 0.000 0.744 248 E HN 0.428 nan 8.360 nan 0.000 0.451 249 A N 1.289 124.177 122.820 0.115 0.000 1.940 249 A HA -0.218 4.101 4.320 -0.000 0.000 0.219 249 A C 2.261 179.889 177.584 0.073 0.000 1.176 249 A CA 2.172 54.252 52.037 0.071 0.000 0.631 249 A CB -0.746 18.267 19.000 0.023 0.000 0.814 249 A HN 0.557 nan 8.150 nan 0.000 0.446 250 M N -2.922 116.740 119.600 0.104 0.000 2.349 250 M HA 0.127 4.607 4.480 -0.000 0.000 0.266 250 M C 2.052 178.425 176.300 0.122 0.000 1.076 250 M CA 1.493 56.849 55.300 0.093 0.000 1.126 250 M CB -0.599 32.062 32.600 0.102 0.000 1.392 250 M HN 0.235 nan 8.290 nan 0.000 0.440 251 F N 2.248 122.230 119.950 0.053 0.000 2.102 251 F HA -0.090 4.437 4.527 -0.000 0.000 0.298 251 F C 1.888 177.703 175.800 0.025 0.000 1.105 251 F CA 1.564 59.588 58.000 0.040 0.000 1.239 251 F CB -0.477 38.549 39.000 0.043 0.000 0.991 251 F HN -0.073 nan 8.300 nan 0.000 0.474 252 V N 0.451 120.280 119.914 -0.142 0.000 2.358 252 V HA -0.256 3.864 4.120 -0.000 0.000 0.246 252 V C 2.526 178.500 176.094 -0.199 0.000 1.047 252 V CA 1.886 64.047 62.300 -0.233 0.000 1.035 252 V CB -0.766 31.043 31.823 -0.024 0.000 0.658 252 V HN 0.336 nan 8.190 nan 0.000 0.452 253 Q N -0.005 119.732 119.800 -0.106 0.000 2.050 253 Q HA -0.200 4.140 4.340 -0.000 0.000 0.202 253 Q C 1.982 177.917 176.000 -0.108 0.000 0.980 253 Q CA 1.791 57.543 55.803 -0.085 0.000 0.840 253 Q CB -0.461 28.251 28.738 -0.043 0.000 0.898 253 Q HN 0.634 nan 8.270 nan 0.000 0.424 254 D N -0.794 119.536 120.400 -0.117 0.000 2.323 254 D HA -0.060 4.580 4.640 -0.000 0.000 0.209 254 D C 1.729 177.943 176.300 -0.142 0.000 0.973 254 D CA 0.783 54.727 54.000 -0.095 0.000 0.874 254 D CB 0.652 41.431 40.800 -0.035 0.000 0.930 254 D HN 0.266 nan 8.370 nan 0.000 0.521 255 V N -2.242 117.509 119.914 -0.271 0.000 3.359 255 V HA 0.111 4.231 4.120 -0.000 0.000 0.245 255 V C 1.621 177.577 176.094 -0.230 0.000 1.247 255 V CA 0.114 62.249 62.300 -0.275 0.000 1.145 255 V CB 0.135 31.718 31.823 -0.401 0.000 0.906 255 V HN -0.106 nan 8.190 nan 0.000 0.464 256 L N 1.006 122.075 121.223 -0.256 0.000 2.354 256 L HA 0.578 4.917 4.340 -0.000 0.000 0.212 256 L C 2.397 179.201 176.870 -0.111 0.000 1.091 256 L CA 1.789 56.532 54.840 -0.162 0.000 0.828 256 L CB -0.394 41.571 42.059 -0.156 0.000 0.973 256 L HN 0.449 nan 8.230 nan 0.000 0.461 257 A N -0.945 121.808 122.820 -0.112 0.000 2.051 257 A HA 0.057 4.377 4.320 -0.000 0.000 0.218 257 A C 2.103 179.645 177.584 -0.069 0.000 1.575 257 A CA 0.400 52.388 52.037 -0.082 0.000 0.700 257 A CB -0.297 18.657 19.000 -0.077 0.000 1.245 257 A HN 0.241 nan 8.150 nan 0.000 0.536 258 E N -0.299 119.861 120.200 -0.068 0.000 2.170 258 E HA 0.014 4.364 4.350 -0.000 0.000 0.191 258 E C -0.616 175.957 176.600 -0.046 0.000 0.981 258 E CA 0.457 56.827 56.400 -0.050 0.000 0.830 258 E CB 0.020 29.695 29.700 -0.043 0.000 0.775 258 E HN 0.582 nan 8.360 nan 0.000 0.470 259 E N -0.078 120.088 120.200 -0.057 0.000 2.271 259 E HA -0.211 4.138 4.350 -0.000 0.000 0.223 259 E C 0.645 177.228 176.600 -0.029 0.000 1.223 259 E CA 0.240 56.613 56.400 -0.046 0.000 0.704 259 E CB -1.531 28.146 29.700 -0.038 0.000 1.194 259 E HN 0.312 nan 8.360 nan 0.000 0.375 260 S N -1.546 114.138 115.700 -0.026 0.000 2.377 260 S HA -0.136 4.334 4.470 -0.000 0.000 0.223 260 S C 1.808 176.405 174.600 -0.004 0.000 1.030 260 S CA 1.284 59.476 58.200 -0.013 0.000 0.970 260 S CB 0.072 63.266 63.200 -0.010 0.000 0.830 260 S HN 0.570 nan 8.310 nan 0.000 0.473 261 T N -0.318 114.236 114.554 0.000 0.000 3.478 261 T HA 0.392 4.742 4.350 -0.000 0.000 0.223 261 T C 0.714 175.421 174.700 0.011 0.000 0.958 261 T CA -0.531 61.575 62.100 0.010 0.000 1.324 261 T CB -0.167 68.714 68.868 0.020 0.000 1.262 261 T HN 0.137 nan 8.240 nan 0.000 0.379 262 R N 0.577 121.090 120.500 0.020 0.000 2.652 262 R HA 0.724 5.064 4.340 -0.000 0.000 0.271 262 R C 0.095 176.394 176.300 -0.000 0.000 1.129 262 R CA -0.470 55.647 56.100 0.027 0.000 1.200 262 R CB 0.451 30.792 30.300 0.069 0.000 1.146 262 R HN 0.354 nan 8.270 nan 0.000 0.581 263 R N 0.479 120.983 120.500 0.007 0.000 2.680 263 R HA 0.288 4.628 4.340 -0.000 0.000 0.269 263 R C -1.590 174.713 176.300 0.006 0.000 1.026 263 R CA -0.808 55.285 56.100 -0.012 0.000 0.889 263 R CB 1.948 32.244 30.300 -0.005 0.000 1.241 263 R HN 0.516 nan 8.270 nan 0.000 0.463 264 M N 3.769 123.365 119.600 -0.007 0.000 2.180 264 M HA 0.377 4.857 4.480 -0.000 0.000 0.350 264 M C -1.096 175.214 176.300 0.016 0.000 1.125 264 M CA -0.681 54.629 55.300 0.017 0.000 1.031 264 M CB 1.313 33.918 32.600 0.009 0.000 1.623 264 M HN 0.380 nan 8.290 nan 0.000 0.451 265 V N 1.812 121.743 119.914 0.028 0.000 2.656 265 V HA 0.593 4.713 4.120 -0.000 0.000 0.307 265 V C -0.849 175.263 176.094 0.029 0.000 1.051 265 V CA -0.795 61.520 62.300 0.025 0.000 0.893 265 V CB 1.736 33.574 31.823 0.025 0.000 0.999 265 V HN 0.861 nan 8.190 nan 0.000 0.426 266 E N 2.846 123.061 120.200 0.025 0.000 2.081 266 E HA 0.568 4.918 4.350 -0.000 0.000 0.281 266 E C -1.163 175.452 176.600 0.026 0.000 0.986 266 E CA -0.459 55.958 56.400 0.027 0.000 0.796 266 E CB 2.031 31.746 29.700 0.024 0.000 1.085 266 E HN 0.627 nan 8.360 nan 0.000 0.398 267 V N 6.124 126.055 119.914 0.028 0.000 2.409 267 V HA 0.307 4.427 4.120 -0.000 0.000 0.291 267 V C -2.142 173.965 176.094 0.023 0.000 1.020 267 V CA -2.041 60.272 62.300 0.022 0.000 0.848 267 V CB 1.576 33.411 31.823 0.019 0.000 0.990 267 V HN 0.577 nan 8.190 nan 0.000 0.430 268 P HA 0.355 nan 4.420 nan 0.000 0.280 268 P C -0.439 176.867 177.300 0.010 0.000 1.244 268 P CA -0.261 62.852 63.100 0.023 0.000 0.784 268 P CB 1.115 32.827 31.700 0.020 0.000 0.913 269 I N 5.677 126.258 120.570 0.018 0.000 2.421 269 I HA 0.138 4.308 4.170 -0.000 0.000 0.291 269 I C -1.575 174.543 176.117 0.003 0.000 1.089 269 I CA -1.934 59.364 61.300 -0.003 0.000 1.354 269 I CB 0.549 38.558 38.000 0.014 0.000 1.413 269 I HN 0.189 nan 8.210 nan 0.000 0.513 270 P HA 0.025 nan 4.420 nan 0.000 0.274 270 P C 0.415 177.713 177.300 -0.003 0.000 1.237 270 P CA -0.334 62.763 63.100 -0.005 0.000 0.793 270 P CB 0.776 32.469 31.700 -0.012 0.000 0.977 271 E N 1.071 121.272 120.200 0.002 0.000 2.393 271 E HA -0.153 4.197 4.350 -0.000 0.000 0.201 271 E C 1.414 178.012 176.600 -0.003 0.000 1.025 271 E CA 0.944 57.346 56.400 0.003 0.000 0.856 271 E CB -0.353 29.349 29.700 0.004 0.000 0.771 271 E HN 0.646 nan 8.360 nan 0.000 0.526 272 G N -0.231 108.563 108.800 -0.010 0.000 2.792 272 G HA2 -0.116 3.844 3.960 -0.000 0.000 0.147 272 G HA3 -0.116 3.844 3.960 -0.000 0.000 0.147 272 G C 0.931 175.817 174.900 -0.023 0.000 1.838 272 G CA 0.488 45.578 45.100 -0.017 0.000 0.980 272 G HN 0.252 nan 8.290 nan 0.000 0.436 273 S N -1.830 113.848 115.700 -0.038 0.000 3.169 273 S HA 0.163 4.633 4.470 -0.000 0.000 0.174 273 S C 2.044 176.600 174.600 -0.072 0.000 0.696 273 S CA 0.586 58.758 58.200 -0.045 0.000 0.819 273 S CB -0.342 62.832 63.200 -0.043 0.000 0.867 273 S HN 0.377 nan 8.310 nan 0.000 0.680 274 K N 0.654 120.986 120.400 -0.112 0.000 2.107 274 K HA -0.081 4.239 4.320 -0.000 0.000 0.211 274 K C 1.605 178.103 176.600 -0.170 0.000 1.049 274 K CA 1.627 57.818 56.287 -0.160 0.000 0.927 274 K CB -0.308 32.042 32.500 -0.250 0.000 0.714 274 K HN 0.350 nan 8.250 nan 0.000 0.452 275 L N 0.927 122.037 121.223 -0.188 0.000 2.592 275 L HA 0.055 4.395 4.340 -0.000 0.000 0.227 275 L C -0.071 176.805 176.870 0.010 0.000 1.127 275 L CA -0.213 54.535 54.840 -0.153 0.000 0.884 275 L CB 0.085 41.940 42.059 -0.339 0.000 1.065 275 L HN 0.142 nan 8.230 nan 0.000 0.457 276 E N 0.851 121.056 120.200 0.010 0.000 2.558 276 E HA 0.007 4.357 4.350 -0.000 0.000 0.255 276 E C 1.150 177.789 176.600 0.065 0.000 0.968 276 E CA 0.875 57.307 56.400 0.053 0.000 0.939 276 E CB 0.544 30.257 29.700 0.022 0.000 0.921 276 E HN 0.402 nan 8.360 nan 0.000 0.477 277 G N 2.365 111.218 108.800 0.089 0.000 2.417 277 G HA2 -0.343 3.617 3.960 -0.000 0.000 0.233 277 G HA3 -0.343 3.617 3.960 -0.000 0.000 0.233 277 G C 0.554 175.507 174.900 0.089 0.000 1.103 277 G CA 0.129 45.264 45.100 0.059 0.000 0.647 277 G HN 0.482 nan 8.290 nan 0.000 0.512 278 V N 3.013 123.010 119.914 0.138 0.000 2.814 278 V HA 0.389 4.509 4.120 -0.000 0.000 0.307 278 V C 1.317 177.583 176.094 0.286 0.000 1.089 278 V CA 0.659 63.067 62.300 0.179 0.000 1.212 278 V CB 1.192 33.110 31.823 0.157 0.000 0.912 278 V HN 1.126 nan 8.190 nan 0.000 0.497 279 S N 3.583 119.404 115.700 0.202 0.000 2.632 279 S HA 0.316 4.786 4.470 -0.000 0.000 0.271 279 S C 1.095 175.865 174.600 0.283 0.000 1.260 279 S CA -0.070 58.222 58.200 0.154 0.000 1.010 279 S CB 1.612 64.860 63.200 0.079 0.000 0.965 279 S HN 0.920 nan 8.310 nan 0.000 0.534 280 V N 1.680 121.691 119.914 0.162 0.000 2.392 280 V HA -0.141 3.979 4.120 -0.000 0.000 0.249 280 V C 1.838 178.068 176.094 0.225 0.000 1.059 280 V CA 2.155 64.623 62.300 0.279 0.000 1.051 280 V CB -0.859 31.009 31.823 0.075 0.000 0.658 280 V HN 0.838 nan 8.190 nan 0.000 0.455 281 L N 0.866 122.175 121.223 0.144 0.000 1.994 281 L HA -0.096 4.243 4.340 -0.000 0.000 0.208 281 L C 2.305 179.251 176.870 0.127 0.000 1.071 281 L CA 2.639 57.546 54.840 0.113 0.000 0.745 281 L CB -1.121 40.984 42.059 0.076 0.000 0.892 281 L HN 0.356 nan 8.230 nan 0.000 0.431 282 D N -0.291 120.193 120.400 0.139 0.000 2.144 282 D HA -0.127 4.513 4.640 -0.000 0.000 0.200 282 D C 2.115 178.515 176.300 0.168 0.000 0.978 282 D CA 1.472 55.551 54.000 0.133 0.000 0.833 282 D CB -0.009 40.863 40.800 0.120 0.000 0.961 282 D HN 0.511 nan 8.370 nan 0.000 0.470 283 A N 0.582 123.543 122.820 0.234 0.000 1.969 283 A HA -0.157 4.163 4.320 -0.000 0.000 0.218 283 A C 0.940 178.670 177.584 0.243 0.000 1.169 283 A CA 1.341 53.539 52.037 0.270 0.000 0.635 283 A CB -0.135 19.033 19.000 0.281 0.000 0.810 283 A HN 0.162 nan 8.150 nan 0.000 0.445 284 D N -2.099 118.414 120.400 0.188 0.000 2.837 284 D HA -0.181 4.459 4.640 -0.000 0.000 0.230 284 D C 0.598 176.947 176.300 0.081 0.000 1.152 284 D CA 0.884 54.956 54.000 0.119 0.000 0.736 284 D CB -1.719 39.125 40.800 0.073 0.000 1.084 284 D HN 0.509 nan 8.370 nan 0.000 0.429 285 I N -0.665 119.982 120.570 0.129 0.000 2.113 285 I HA -0.393 3.777 4.170 -0.000 0.000 0.242 285 I C 2.263 178.383 176.117 0.004 0.000 1.064 285 I CA 2.111 63.453 61.300 0.071 0.000 1.320 285 I CB -0.366 37.708 38.000 0.123 0.000 1.028 285 I HN 0.386 nan 8.210 nan 0.000 0.406 286 H N 0.943 120.008 119.070 -0.008 0.000 2.290 286 H HA -0.231 4.325 4.556 -0.000 0.000 0.298 286 H C 1.704 177.003 175.328 -0.049 0.000 1.087 286 H CA 2.406 58.441 56.048 -0.023 0.000 1.291 286 H CB -0.273 29.487 29.762 -0.004 0.000 1.369 286 H HN 0.273 nan 8.280 nan 0.000 0.492 287 D N -0.888 119.419 120.400 -0.156 0.000 2.310 287 D HA -0.079 4.561 4.640 -0.000 0.000 0.212 287 D C 2.034 178.201 176.300 -0.222 0.000 0.965 287 D CA 0.944 54.819 54.000 -0.208 0.000 0.879 287 D CB 0.192 40.975 40.800 -0.029 0.000 0.921 287 D HN 0.292 nan 8.370 nan 0.000 0.510 288 V N -1.012 118.756 119.914 -0.244 0.000 2.685 288 V HA -0.030 4.090 4.120 -0.000 0.000 0.244 288 V C 2.088 177.975 176.094 -0.345 0.000 1.054 288 V CA 1.407 63.510 62.300 -0.329 0.000 1.076 288 V CB 0.405 31.897 31.823 -0.552 0.000 0.725 288 V HN 0.189 nan 8.190 nan 0.000 0.467 289 T N -2.219 112.148 114.554 -0.313 0.000 2.978 289 T HA 0.353 4.703 4.350 -0.000 0.000 0.248 289 T C 1.364 175.961 174.700 -0.171 0.000 1.018 289 T CA 1.386 63.344 62.100 -0.236 0.000 1.026 289 T CB 0.592 69.345 68.868 -0.191 0.000 1.032 289 T HN 0.676 nan 8.240 nan 0.000 0.485 290 G N 0.733 109.393 108.800 -0.233 0.000 2.279 290 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.223 290 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.223 290 G C 0.151 175.027 174.900 -0.040 0.000 1.015 290 G CA 0.048 45.031 45.100 -0.195 0.000 0.621 290 G HN 0.575 nan 8.290 nan 0.000 0.506 291 V N 3.090 123.016 119.914 0.018 0.000 2.479 291 V HA 0.334 4.454 4.120 -0.000 0.000 0.281 291 V C 1.252 177.479 176.094 0.222 0.000 1.031 291 V CA -0.080 62.282 62.300 0.103 0.000 1.038 291 V CB 1.100 32.961 31.823 0.063 0.000 0.981 291 V HN 0.353 nan 8.190 nan 0.000 0.478 292 I N 6.067 126.757 120.570 0.200 0.000 2.533 292 I HA 0.179 4.349 4.170 -0.000 0.000 0.284 292 I C 0.196 176.356 176.117 0.072 0.000 1.109 292 I CA 0.304 61.666 61.300 0.103 0.000 1.412 292 I CB 0.484 38.488 38.000 0.007 0.000 1.396 292 I HN 0.449 nan 8.210 nan 0.000 0.543 293 I N 7.482 128.086 120.570 0.057 0.000 2.315 293 I HA 0.199 4.369 4.170 -0.000 0.000 0.291 293 I C 0.862 176.993 176.117 0.024 0.000 1.006 293 I CA -0.050 61.285 61.300 0.058 0.000 1.265 293 I CB 1.781 39.836 38.000 0.092 0.000 1.387 293 I HN 0.675 nan 8.210 nan 0.000 0.475 294 I N 4.611 125.197 120.570 0.027 0.000 3.172 294 I HA 0.242 4.412 4.170 -0.000 0.000 0.278 294 I C 0.992 177.107 176.117 -0.002 0.000 1.174 294 I CA 0.240 61.547 61.300 0.012 0.000 1.445 294 I CB 0.558 38.578 38.000 0.033 0.000 1.175 294 I HN 0.650 nan 8.210 nan 0.000 0.447 295 G N -0.106 108.694 108.800 0.001 0.000 2.601 295 G HA2 0.519 4.479 3.960 -0.000 0.000 0.291 295 G HA3 0.519 4.479 3.960 -0.000 0.000 0.291 295 G C -1.811 173.073 174.900 -0.026 0.000 1.456 295 G CA -0.353 44.729 45.100 -0.030 0.000 0.804 295 G HN -0.239 nan 8.290 nan 0.000 0.499 296 V N -0.063 119.796 119.914 -0.093 0.000 2.513 296 V HA 0.820 4.940 4.120 -0.000 0.000 0.299 296 V C 0.734 176.804 176.094 -0.040 0.000 1.035 296 V CA -0.197 62.063 62.300 -0.068 0.000 0.889 296 V CB 1.682 33.362 31.823 -0.238 0.000 0.988 296 V HN 1.181 nan 8.190 nan 0.000 0.440 297 G N 3.083 111.897 108.800 0.023 0.000 2.368 297 G HA2 0.670 4.630 3.960 -0.000 0.000 0.320 297 G HA3 0.670 4.630 3.960 -0.000 0.000 0.320 297 G C -0.655 174.283 174.900 0.064 0.000 1.158 297 G CA -0.678 44.443 45.100 0.035 0.000 0.912 297 G HN 0.686 nan 8.290 nan 0.000 0.456 298 R N 2.271 122.812 120.500 0.068 0.000 2.507 298 R HA 0.502 4.842 4.340 -0.000 0.000 0.298 298 R C 0.551 176.885 176.300 0.056 0.000 1.087 298 R CA 0.104 56.252 56.100 0.080 0.000 0.917 298 R CB 0.812 31.184 30.300 0.121 0.000 1.173 298 R HN 1.175 nan 8.270 nan 0.000 0.472 299 G N 3.930 112.757 108.800 0.045 0.000 2.372 299 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.290 299 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.290 299 G C 0.015 174.932 174.900 0.027 0.000 0.965 299 G CA 0.885 46.005 45.100 0.033 0.000 1.263 299 G HN 0.973 nan 8.290 nan 0.000 0.498 300 D N -1.458 118.957 120.400 0.025 0.000 2.277 300 D HA -0.123 4.516 4.640 -0.000 0.000 0.167 300 D C 0.590 176.902 176.300 0.020 0.000 0.974 300 D CA 1.957 55.968 54.000 0.020 0.000 1.013 300 D CB -0.914 39.895 40.800 0.016 0.000 1.086 300 D HN 0.808 nan 8.370 nan 0.000 0.498 301 E N -0.398 119.817 120.200 0.026 0.000 2.244 301 E HA 0.610 4.960 4.350 -0.000 0.000 0.266 301 E C -0.947 175.667 176.600 0.023 0.000 0.914 301 E CA -1.046 55.368 56.400 0.024 0.000 0.794 301 E CB 2.504 32.221 29.700 0.029 0.000 1.210 301 E HN 0.031 nan 8.360 nan 0.000 0.414 302 L N 3.163 124.394 121.223 0.014 0.000 2.342 302 L HA 0.427 4.767 4.340 -0.000 0.000 0.276 302 L C -1.566 175.296 176.870 -0.013 0.000 0.997 302 L CA -0.336 54.505 54.840 0.002 0.000 0.838 302 L CB 0.941 43.004 42.059 0.006 0.000 1.224 302 L HN 0.417 nan 8.230 nan 0.000 0.416 303 I N 6.609 127.153 120.570 -0.042 0.000 2.291 303 I HA 0.310 4.480 4.170 -0.000 0.000 0.292 303 I C 0.007 176.069 176.117 -0.092 0.000 1.064 303 I CA 0.199 61.458 61.300 -0.069 0.000 1.269 303 I CB 0.548 38.484 38.000 -0.105 0.000 1.418 303 I HN 0.475 nan 8.210 nan 0.000 0.485 304 I N 5.783 126.321 120.570 -0.052 0.000 2.428 304 I HA 0.134 4.304 4.170 -0.000 0.000 0.289 304 I C 0.442 176.529 176.117 -0.051 0.000 1.019 304 I CA -0.106 61.168 61.300 -0.043 0.000 1.351 304 I CB 0.615 38.603 38.000 -0.019 0.000 1.412 304 I HN 0.623 nan 8.210 nan 0.000 0.513 305 D N 5.401 125.769 120.400 -0.053 0.000 2.737 305 D HA -0.118 4.522 4.640 -0.000 0.000 0.238 305 D C -2.085 174.177 176.300 -0.063 0.000 1.157 305 D CA -0.132 53.839 54.000 -0.049 0.000 0.694 305 D CB -0.305 40.474 40.800 -0.035 0.000 1.021 305 D HN 0.180 nan 8.370 nan 0.000 0.420 306 P HA 0.162 nan 4.420 nan 0.000 0.267 306 P C -2.335 174.930 177.300 -0.059 0.000 1.201 306 P CA -0.749 62.258 63.100 -0.154 0.000 0.775 306 P CB -0.182 31.276 31.700 -0.404 0.000 0.854 307 P HA 0.200 nan 4.420 nan 0.000 0.271 307 P C 0.854 178.178 177.300 0.041 0.000 1.218 307 P CA -0.186 62.931 63.100 0.028 0.000 0.780 307 P CB 0.868 32.597 31.700 0.049 0.000 0.901 308 R N 1.528 122.047 120.500 0.032 0.000 2.119 308 R HA -0.205 4.135 4.340 -0.000 0.000 0.246 308 R C 1.472 177.800 176.300 0.046 0.000 1.146 308 R CA 2.447 58.571 56.100 0.040 0.000 0.962 308 R CB -0.698 29.621 30.300 0.033 0.000 0.863 308 R HN 0.635 nan 8.270 nan 0.000 0.442 309 D N -1.159 119.263 120.400 0.037 0.000 2.349 309 D HA -0.137 4.503 4.640 -0.000 0.000 0.224 309 D C 0.035 176.334 176.300 -0.001 0.000 1.029 309 D CA -0.196 53.815 54.000 0.018 0.000 0.879 309 D CB -0.536 40.265 40.800 0.002 0.000 0.906 309 D HN 0.257 nan 8.370 nan 0.000 0.528 310 Y N 1.610 121.839 120.300 -0.119 0.000 2.702 310 Y HA 0.163 4.713 4.550 -0.000 0.000 0.336 310 Y C -0.170 175.567 175.900 -0.272 0.000 1.235 310 Y CA 0.252 58.236 58.100 -0.193 0.000 1.492 310 Y CB 0.583 38.894 38.460 -0.249 0.000 1.308 310 Y HN -0.130 nan 8.280 nan 0.000 0.589 311 S N 6.449 121.780 115.700 -0.616 0.000 2.519 311 S HA 0.412 4.882 4.470 -0.000 0.000 0.309 311 S C -1.130 173.290 174.600 -0.300 0.000 1.100 311 S CA -0.754 57.249 58.200 -0.329 0.000 1.059 311 S CB 0.520 63.593 63.200 -0.211 0.000 1.008 311 S HN 0.521 nan 8.310 nan 0.000 0.478 312 F N 2.967 122.986 119.950 0.116 0.000 2.538 312 F HA 0.318 4.845 4.527 -0.000 0.000 0.371 312 F C 1.394 177.225 175.800 0.052 0.000 1.087 312 F CA -0.025 58.066 58.000 0.152 0.000 1.250 312 F CB 0.589 39.660 39.000 0.119 0.000 1.110 312 F HN 0.236 nan 8.300 nan 0.000 0.570 313 R N 1.935 122.578 120.500 0.239 0.000 2.832 313 R HA 0.681 5.021 4.340 -0.000 0.000 0.271 313 R C -0.556 175.822 176.300 0.130 0.000 0.996 313 R CA -1.286 54.890 56.100 0.127 0.000 0.977 313 R CB 1.425 31.762 30.300 0.063 0.000 1.168 313 R HN 0.669 nan 8.270 nan 0.000 0.482 314 A N 0.199 123.065 122.820 0.077 0.000 2.498 314 A HA 0.433 4.753 4.320 -0.000 0.000 0.239 314 A C 1.214 178.834 177.584 0.060 0.000 1.068 314 A CA 1.077 53.148 52.037 0.057 0.000 0.766 314 A CB -0.277 18.742 19.000 0.031 0.000 1.003 314 A HN 0.940 nan 8.150 nan 0.000 0.497 315 G N 1.682 110.516 108.800 0.056 0.000 2.279 315 G HA2 -0.190 3.770 3.960 -0.000 0.000 0.223 315 G HA3 -0.190 3.770 3.960 -0.000 0.000 0.223 315 G C 0.015 174.957 174.900 0.071 0.000 1.015 315 G CA 0.245 45.377 45.100 0.054 0.000 0.621 315 G HN 0.837 nan 8.290 nan 0.000 0.506 316 D N 1.338 121.802 120.400 0.107 0.000 2.449 316 D HA 0.386 5.026 4.640 -0.000 0.000 0.236 316 D C 0.842 177.207 176.300 0.109 0.000 1.149 316 D CA 0.389 54.473 54.000 0.139 0.000 0.878 316 D CB 0.573 41.519 40.800 0.244 0.000 1.198 316 D HN 0.241 nan 8.370 nan 0.000 0.446 317 I N 2.715 123.342 120.570 0.095 0.000 2.362 317 I HA 0.288 4.458 4.170 -0.000 0.000 0.289 317 I C 0.394 176.559 176.117 0.080 0.000 0.994 317 I CA -0.536 60.806 61.300 0.071 0.000 1.158 317 I CB 0.903 38.933 38.000 0.051 0.000 1.315 317 I HN 0.197 nan 8.210 nan 0.000 0.451 318 I N 6.427 127.041 120.570 0.074 0.000 2.342 318 I HA 0.182 4.352 4.170 -0.000 0.000 0.291 318 I C -0.284 175.866 176.117 0.055 0.000 1.010 318 I CA -0.587 60.760 61.300 0.078 0.000 1.308 318 I CB 1.497 39.538 38.000 0.069 0.000 1.400 318 I HN 0.323 nan 8.210 nan 0.000 0.488 319 L N 7.314 128.568 121.223 0.052 0.000 2.272 319 L HA 0.810 5.150 4.340 -0.000 0.000 0.289 319 L C -0.004 176.897 176.870 0.053 0.000 1.032 319 L CA 0.332 55.200 54.840 0.045 0.000 0.810 319 L CB 0.971 43.052 42.059 0.037 0.000 1.205 319 L HN 0.635 nan 8.230 nan 0.000 0.422 320 G N 4.787 113.621 108.800 0.057 0.000 2.684 320 G HA2 0.594 4.554 3.960 -0.000 0.000 0.290 320 G HA3 0.594 4.554 3.960 -0.000 0.000 0.290 320 G C -1.733 173.213 174.900 0.076 0.000 1.425 320 G CA -0.643 44.497 45.100 0.067 0.000 0.822 320 G HN 0.485 nan 8.290 nan 0.000 0.482 321 I N 0.663 121.289 120.570 0.093 0.000 2.406 321 I HA 0.714 4.884 4.170 -0.000 0.000 0.290 321 I C 0.553 176.728 176.117 0.096 0.000 0.999 321 I CA -0.388 60.979 61.300 0.111 0.000 1.124 321 I CB 2.039 40.144 38.000 0.176 0.000 1.289 321 I HN 0.789 nan 8.210 nan 0.000 0.441 322 G N 4.650 113.494 108.800 0.074 0.000 2.649 322 G HA2 0.461 4.421 3.960 -0.000 0.000 0.290 322 G HA3 0.461 4.421 3.960 -0.000 0.000 0.290 322 G C -1.524 173.402 174.900 0.042 0.000 1.426 322 G CA -0.877 44.258 45.100 0.060 0.000 0.794 322 G HN 0.408 nan 8.290 nan 0.000 0.483 323 K N 1.118 121.536 120.400 0.031 0.000 2.168 323 K HA 0.262 4.582 4.320 -0.000 0.000 0.258 323 K C -1.455 175.152 176.600 0.012 0.000 1.010 323 K CA -1.503 54.796 56.287 0.020 0.000 0.929 323 K CB 1.797 34.306 32.500 0.015 0.000 0.998 323 K HN 0.144 nan 8.250 nan 0.000 0.479 324 P HA -0.255 nan 4.420 nan 0.000 0.216 324 P C 0.746 178.048 177.300 0.004 0.000 1.150 324 P CA 1.746 64.849 63.100 0.006 0.000 0.843 324 P CB 0.209 31.911 31.700 0.003 0.000 0.787 325 E N 0.275 120.476 120.200 0.001 0.000 2.299 325 E HA -0.114 4.236 4.350 -0.000 0.000 0.193 325 E C 1.889 178.484 176.600 -0.007 0.000 0.998 325 E CA 0.788 57.186 56.400 -0.003 0.000 0.851 325 E CB -1.001 28.696 29.700 -0.005 0.000 0.795 325 E HN 0.254 nan 8.360 nan 0.000 0.492 326 E N 0.485 120.681 120.200 -0.007 0.000 2.077 326 E HA -0.127 4.223 4.350 -0.000 0.000 0.193 326 E C 1.916 178.513 176.600 -0.004 0.000 0.989 326 E CA 1.211 57.603 56.400 -0.013 0.000 0.800 326 E CB -0.165 29.531 29.700 -0.007 0.000 0.746 326 E HN 0.301 nan 8.360 nan 0.000 0.452 327 I N 1.348 121.922 120.570 0.007 0.000 2.226 327 I HA -0.259 3.911 4.170 -0.000 0.000 0.245 327 I C 2.383 178.508 176.117 0.013 0.000 1.100 327 I CA 1.071 62.379 61.300 0.014 0.000 1.374 327 I CB -0.074 37.936 38.000 0.016 0.000 1.057 327 I HN 0.025 nan 8.210 nan 0.000 0.413 328 E N 0.554 120.759 120.200 0.008 0.000 2.058 328 E HA -0.225 4.125 4.350 -0.000 0.000 0.194 328 E C 2.369 178.977 176.600 0.013 0.000 0.997 328 E CA 1.215 57.620 56.400 0.009 0.000 0.801 328 E CB -0.252 29.451 29.700 0.005 0.000 0.746 328 E HN 0.458 nan 8.360 nan 0.000 0.450 329 R N 0.287 120.790 120.500 0.004 0.000 2.120 329 R HA -0.070 4.270 4.340 -0.000 0.000 0.234 329 R C 2.427 178.747 176.300 0.033 0.000 1.123 329 R CA 0.569 56.670 56.100 0.002 0.000 0.975 329 R CB -0.248 30.031 30.300 -0.036 0.000 0.866 329 R HN 0.178 nan 8.270 nan 0.000 0.446 330 L N 1.075 122.317 121.223 0.032 0.000 2.072 330 L HA -0.159 4.181 4.340 -0.000 0.000 0.205 330 L C 1.688 178.604 176.870 0.077 0.000 1.079 330 L CA 1.763 56.645 54.840 0.071 0.000 0.752 330 L CB -0.293 41.792 42.059 0.043 0.000 0.906 330 L HN 0.014 nan 8.230 nan 0.000 0.436 331 K N 0.322 120.747 120.400 0.042 0.000 2.020 331 K HA -0.188 4.132 4.320 -0.000 0.000 0.212 331 K C 1.908 178.526 176.600 0.030 0.000 1.050 331 K CA 1.949 58.252 56.287 0.027 0.000 0.929 331 K CB -0.154 32.356 32.500 0.018 0.000 0.714 331 K HN 0.394 nan 8.250 nan 0.000 0.443 332 N N -0.361 118.366 118.700 0.045 0.000 2.039 332 N HA -0.213 4.527 4.740 -0.000 0.000 0.193 332 N C 1.787 177.339 175.510 0.069 0.000 1.044 332 N CA 1.434 54.513 53.050 0.048 0.000 0.847 332 N CB -0.621 37.897 38.487 0.052 0.000 1.030 332 N HN 0.188 nan 8.380 nan 0.000 0.422 333 Y N 1.350 121.627 120.300 -0.037 0.000 2.228 333 Y HA -0.144 4.406 4.550 -0.000 0.000 0.285 333 Y C 2.141 178.006 175.900 -0.058 0.000 1.178 333 Y CA 1.228 59.301 58.100 -0.046 0.000 1.202 333 Y CB -0.362 38.066 38.460 -0.052 0.000 0.974 333 Y HN 0.053 nan 8.280 nan 0.000 0.527 334 I N -0.501 120.004 120.570 -0.108 0.000 3.427 334 I HA -0.034 4.135 4.170 -0.000 0.000 0.288 334 I C 1.233 177.262 176.117 -0.147 0.000 1.249 334 I CA 0.405 61.581 61.300 -0.207 0.000 1.421 334 I CB -0.172 37.756 38.000 -0.121 0.000 1.086 334 I HN 0.216 nan 8.210 nan 0.000 0.448 335 S N 0.692 116.339 115.700 -0.088 0.000 2.641 335 S HA 0.611 5.081 4.470 -0.000 0.000 0.261 335 S C 0.721 175.281 174.600 -0.066 0.000 1.257 335 S CA -0.428 57.737 58.200 -0.059 0.000 0.983 335 S CB 0.963 64.146 63.200 -0.028 0.000 0.990 335 S HN 0.199 nan 8.310 nan 0.000 0.572 336 A N 0.000 122.794 122.820 -0.044 0.000 2.254 336 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 336 A CA 0.000 52.015 52.037 -0.037 0.000 0.836 336 A CB 0.000 18.986 19.000 -0.023 0.000 0.831 336 A HN 0.000 nan 8.150 nan 0.000 0.486