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 3hx2_1_S DATA FIRST_RESID 2 DATA SEQUENCE SSQIRQNYST DVEAAVNSLV NLYLQASYTY LSLGFYFDRD DVALEGVSHF DATA SEQUENCE FRELAEEKRE GYERLLKMQN QRGGRALFQD IKKPAEDEWG KTPDAMKAAM DATA SEQUENCE ALEKKLNQAL LDLHALGSAR TDPHLCDFLE THFLDEEVKL IKKMGDHLTN DATA SEQUENCE LHRLGGPEAG 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.599 174.600 -0.002 0.000 1.055 2 S CA 0.000 58.200 58.200 0.000 0.000 1.107 2 S CB 0.000 63.203 63.200 0.006 0.000 0.593 3 S N 0.744 116.443 115.700 -0.002 0.000 2.500 3 S HA 0.461 4.930 4.470 -0.001 0.000 0.301 3 S C 0.556 175.147 174.600 -0.016 0.000 1.092 3 S CA -0.312 57.882 58.200 -0.011 0.000 1.030 3 S CB 1.779 64.971 63.200 -0.014 0.000 1.031 3 S HN 0.550 nan 8.310 nan 0.000 0.483 4 Q N 3.092 122.881 119.800 -0.020 0.000 2.152 4 Q HA -0.139 4.200 4.340 -0.001 0.000 0.206 4 Q C 1.650 177.632 176.000 -0.029 0.000 0.985 4 Q CA 2.100 57.890 55.803 -0.022 0.000 0.863 4 Q CB -0.627 28.098 28.738 -0.022 0.000 0.904 4 Q HN 0.920 nan 8.270 nan 0.000 0.422 5 I N -2.213 118.332 120.570 -0.040 0.000 3.645 5 I HA 0.141 4.310 4.170 -0.001 0.000 0.300 5 I C 0.992 177.071 176.117 -0.064 0.000 1.260 5 I CA -0.537 60.729 61.300 -0.057 0.000 1.365 5 I CB 0.040 37.995 38.000 -0.075 0.000 1.077 5 I HN -0.090 nan 8.210 nan 0.000 0.439 6 R N 3.188 123.660 120.500 -0.046 0.000 2.486 6 R HA 0.046 4.385 4.340 -0.001 0.000 0.303 6 R C -0.426 175.868 176.300 -0.010 0.000 0.958 6 R CA 0.641 56.726 56.100 -0.025 0.000 1.077 6 R CB 0.227 30.538 30.300 0.019 0.000 0.921 6 R HN 0.514 nan 8.270 nan 0.000 0.406 7 Q N 4.063 123.860 119.800 -0.006 0.000 2.334 7 Q HA 0.054 4.394 4.340 -0.001 0.000 0.249 7 Q C -1.130 174.886 176.000 0.028 0.000 0.909 7 Q CA -0.459 55.344 55.803 0.000 0.000 0.823 7 Q CB 0.984 29.704 28.738 -0.030 0.000 1.353 7 Q HN 0.837 nan 8.270 nan 0.000 0.433 8 N N 2.357 121.085 118.700 0.046 0.000 2.818 8 N HA -0.249 4.490 4.740 -0.001 0.000 0.250 8 N C -2.120 173.462 175.510 0.121 0.000 1.108 8 N CA 0.867 53.951 53.050 0.056 0.000 0.745 8 N CB -1.171 37.339 38.487 0.038 0.000 1.104 8 N HN 0.603 nan 8.380 nan 0.000 0.557 9 Y N 1.221 121.501 120.300 -0.034 0.000 2.575 9 Y HA 0.475 5.024 4.550 -0.001 0.000 0.326 9 Y C 0.173 176.055 175.900 -0.031 0.000 0.979 9 Y CA -0.665 57.415 58.100 -0.034 0.000 1.286 9 Y CB 0.167 38.600 38.460 -0.045 0.000 1.093 9 Y HN 0.233 nan 8.280 nan 0.000 0.501 10 S N 1.235 116.784 115.700 -0.252 0.000 2.568 10 S HA 0.001 4.471 4.470 -0.001 0.000 0.282 10 S C 1.387 175.790 174.600 -0.327 0.000 1.338 10 S CA 0.068 58.131 58.200 -0.228 0.000 1.045 10 S CB 1.095 64.195 63.200 -0.166 0.000 0.873 10 S HN 0.793 nan 8.310 nan 0.000 0.516 11 T N -1.495 112.947 114.554 -0.187 0.000 3.007 11 T HA -0.091 4.259 4.350 -0.001 0.000 0.270 11 T C 0.923 175.524 174.700 -0.164 0.000 1.107 11 T CA 1.162 63.166 62.100 -0.161 0.000 1.118 11 T CB -0.453 68.364 68.868 -0.085 0.000 0.889 11 T HN 0.564 nan 8.240 nan 0.000 0.506 12 D N 1.196 121.500 120.400 -0.161 0.000 2.084 12 D HA -0.016 4.624 4.640 -0.001 0.000 0.196 12 D C 2.276 178.479 176.300 -0.162 0.000 0.985 12 D CA 0.788 54.711 54.000 -0.128 0.000 0.826 12 D CB -0.446 40.292 40.800 -0.103 0.000 0.978 12 D HN 0.288 nan 8.370 nan 0.000 0.456 13 V N 0.984 120.749 119.914 -0.248 0.000 2.407 13 V HA -0.185 3.935 4.120 -0.001 0.000 0.248 13 V C 2.381 178.291 176.094 -0.307 0.000 1.055 13 V CA 1.618 63.751 62.300 -0.280 0.000 1.049 13 V CB -0.384 31.218 31.823 -0.368 0.000 0.662 13 V HN 0.262 nan 8.190 nan 0.000 0.455 14 E N 0.360 120.296 120.200 -0.440 0.000 2.051 14 E HA -0.226 4.123 4.350 -0.001 0.000 0.192 14 E C 2.263 178.816 176.600 -0.078 0.000 0.991 14 E CA 1.417 57.694 56.400 -0.204 0.000 0.799 14 E CB -0.178 29.443 29.700 -0.133 0.000 0.748 14 E HN 0.559 nan 8.360 nan 0.000 0.449 15 A N 1.233 123.996 122.820 -0.095 0.000 1.902 15 A HA -0.075 4.245 4.320 -0.001 0.000 0.217 15 A C 2.389 179.947 177.584 -0.043 0.000 1.181 15 A CA 1.781 53.782 52.037 -0.060 0.000 0.623 15 A CB -0.717 18.248 19.000 -0.057 0.000 0.818 15 A HN 0.408 nan 8.150 nan 0.000 0.443 16 A N -0.658 122.131 122.820 -0.050 0.000 1.933 16 A HA 0.015 4.334 4.320 -0.001 0.000 0.218 16 A C 2.211 179.789 177.584 -0.010 0.000 1.175 16 A CA 1.708 53.729 52.037 -0.026 0.000 0.628 16 A CB -0.837 18.143 19.000 -0.033 0.000 0.814 16 A HN 0.366 nan 8.150 nan 0.000 0.444 17 V N 0.921 120.830 119.914 -0.008 0.000 2.343 17 V HA -0.234 3.885 4.120 -0.001 0.000 0.247 17 V C 2.256 178.354 176.094 0.007 0.000 1.051 17 V CA 2.063 64.373 62.300 0.015 0.000 1.036 17 V CB -0.842 31.022 31.823 0.069 0.000 0.654 17 V HN 0.558 nan 8.190 nan 0.000 0.451 18 N N -0.422 118.270 118.700 -0.014 0.000 2.244 18 N HA -0.116 4.623 4.740 -0.001 0.000 0.183 18 N C 2.121 177.628 175.510 -0.005 0.000 1.016 18 N CA 1.550 54.576 53.050 -0.040 0.000 0.866 18 N CB -0.179 38.262 38.487 -0.076 0.000 0.980 18 N HN 0.360 nan 8.380 nan 0.000 0.430 19 S N 0.670 116.375 115.700 0.008 0.000 2.357 19 S HA 0.006 4.475 4.470 -0.001 0.000 0.221 19 S C 1.792 176.431 174.600 0.066 0.000 1.031 19 S CA 0.299 58.517 58.200 0.030 0.000 0.982 19 S CB -0.201 63.012 63.200 0.022 0.000 0.853 19 S HN 0.172 nan 8.310 nan 0.000 0.458 20 L N 1.526 122.788 121.223 0.066 0.000 2.265 20 L HA 0.024 4.363 4.340 -0.001 0.000 0.215 20 L C 2.027 179.001 176.870 0.174 0.000 1.117 20 L CA 1.259 56.169 54.840 0.118 0.000 0.782 20 L CB -0.481 41.604 42.059 0.044 0.000 0.914 20 L HN 0.149 nan 8.230 nan 0.000 0.441 21 V N -0.183 119.799 119.914 0.113 0.000 2.379 21 V HA -0.236 3.883 4.120 -0.001 0.000 0.245 21 V C 2.432 178.616 176.094 0.149 0.000 1.044 21 V CA 1.831 64.222 62.300 0.151 0.000 1.036 21 V CB -0.657 31.232 31.823 0.110 0.000 0.664 21 V HN 0.636 nan 8.190 nan 0.000 0.453 22 N N 0.037 118.802 118.700 0.108 0.000 2.223 22 N HA -0.159 4.580 4.740 -0.001 0.000 0.185 22 N C 1.855 177.429 175.510 0.107 0.000 1.016 22 N CA 1.205 54.304 53.050 0.082 0.000 0.863 22 N CB -0.003 38.525 38.487 0.068 0.000 0.983 22 N HN 0.336 nan 8.380 nan 0.000 0.429 23 L N 0.450 121.769 121.223 0.160 0.000 2.017 23 L HA -0.107 4.233 4.340 -0.001 0.000 0.208 23 L C 1.733 178.721 176.870 0.197 0.000 1.073 23 L CA 1.508 56.448 54.840 0.166 0.000 0.745 23 L CB -0.905 41.270 42.059 0.193 0.000 0.894 23 L HN 0.162 nan 8.230 nan 0.000 0.432 24 Y N -1.305 119.084 120.300 0.148 0.000 2.373 24 Y HA -0.102 4.447 4.550 -0.001 0.000 0.293 24 Y C 2.307 178.359 175.900 0.254 0.000 1.129 24 Y CA 0.826 59.075 58.100 0.249 0.000 1.226 24 Y CB -0.292 38.397 38.460 0.381 0.000 1.000 24 Y HN 0.100 nan 8.280 nan 0.000 0.549 25 L N -0.585 120.755 121.223 0.194 0.000 2.056 25 L HA -0.261 4.078 4.340 -0.001 0.000 0.207 25 L C 2.554 179.463 176.870 0.065 0.000 1.078 25 L CA 1.530 56.332 54.840 -0.064 0.000 0.749 25 L CB -0.416 41.489 42.059 -0.256 0.000 0.901 25 L HN 0.228 nan 8.230 nan 0.000 0.433 26 Q N -0.344 119.508 119.800 0.088 0.000 2.046 26 Q HA -0.222 4.118 4.340 -0.001 0.000 0.200 26 Q C 2.311 178.373 176.000 0.103 0.000 0.975 26 Q CA 1.729 57.605 55.803 0.120 0.000 0.836 26 Q CB -0.107 28.682 28.738 0.084 0.000 0.896 26 Q HN 0.521 nan 8.270 nan 0.000 0.428 27 A N -0.001 122.839 122.820 0.034 0.000 1.917 27 A HA -0.237 4.082 4.320 -0.001 0.000 0.219 27 A C 2.180 179.772 177.584 0.014 0.000 1.182 27 A CA 1.972 53.954 52.037 -0.092 0.000 0.633 27 A CB -1.024 17.888 19.000 -0.146 0.000 0.819 27 A HN 0.448 nan 8.150 nan 0.000 0.448 28 S N -2.205 113.621 115.700 0.210 0.000 2.382 28 S HA -0.165 4.304 4.470 -0.001 0.000 0.228 28 S C 1.931 176.713 174.600 0.302 0.000 1.027 28 S CA 1.440 59.825 58.200 0.309 0.000 0.991 28 S CB -0.501 62.940 63.200 0.401 0.000 0.823 28 S HN 0.601 nan 8.310 nan 0.000 0.469 29 Y N 2.454 122.805 120.300 0.085 0.000 2.145 29 Y HA -0.060 4.490 4.550 -0.001 0.000 0.286 29 Y C 2.717 178.637 175.900 0.033 0.000 1.145 29 Y CA 1.712 59.851 58.100 0.066 0.000 1.148 29 Y CB -1.228 37.258 38.460 0.044 0.000 0.981 29 Y HN 0.259 nan 8.280 nan 0.000 0.507 30 T N -0.172 114.394 114.554 0.020 0.000 2.652 30 T HA -0.233 4.116 4.350 -0.001 0.000 0.267 30 T C 1.644 176.169 174.700 -0.292 0.000 1.039 30 T CA 1.951 63.918 62.100 -0.222 0.000 1.153 30 T CB -0.658 67.978 68.868 -0.387 0.000 0.863 30 T HN 0.282 nan 8.240 nan 0.000 0.428 31 Y N 0.844 121.074 120.300 -0.117 0.000 2.403 31 Y HA 0.052 4.601 4.550 -0.000 0.000 0.291 31 Y C 2.040 177.943 175.900 0.005 0.000 1.143 31 Y CA -0.262 57.773 58.100 -0.109 0.000 1.257 31 Y CB -0.782 37.674 38.460 -0.006 0.000 0.984 31 Y HN 0.134 nan 8.280 nan 0.000 0.550 32 L N -1.033 120.338 121.223 0.247 0.000 2.044 32 L HA -0.125 4.214 4.340 -0.001 0.000 0.205 32 L C 2.559 179.612 176.870 0.305 0.000 1.075 32 L CA 1.968 56.995 54.840 0.312 0.000 0.747 32 L CB -1.253 41.020 42.059 0.357 0.000 0.903 32 L HN 0.111 nan 8.230 nan 0.000 0.435 33 S N -0.588 115.207 115.700 0.159 0.000 2.359 33 S HA -0.228 4.241 4.470 -0.001 0.000 0.222 33 S C 2.088 176.792 174.600 0.174 0.000 1.038 33 S CA 2.042 60.351 58.200 0.183 0.000 1.051 33 S CB -0.578 62.720 63.200 0.164 0.000 0.944 33 S HN 0.470 nan 8.310 nan 0.000 0.433 34 L N 0.935 121.995 121.223 -0.272 0.000 2.043 34 L HA -0.104 4.236 4.340 -0.001 0.000 0.212 34 L C 2.758 179.769 176.870 0.234 0.000 1.075 34 L CA 1.456 56.041 54.840 -0.424 0.000 0.752 34 L CB -1.007 40.395 42.059 -1.096 0.000 0.891 34 L HN 0.515 nan 8.230 nan 0.000 0.432 35 G N -0.831 108.116 108.800 0.244 0.000 2.446 35 G HA2 -0.277 3.682 3.960 -0.001 0.000 0.217 35 G HA3 -0.277 3.682 3.960 -0.001 0.000 0.217 35 G C 1.333 176.339 174.900 0.178 0.000 1.168 35 G CA 0.625 45.879 45.100 0.256 0.000 0.771 35 G HN 0.280 nan 8.290 nan 0.000 0.551 36 F N -0.958 119.151 119.950 0.265 0.000 2.710 36 F HA 0.182 4.709 4.527 -0.001 0.000 0.298 36 F C 2.094 178.053 175.800 0.266 0.000 1.137 36 F CA 0.101 58.240 58.000 0.232 0.000 1.444 36 F CB -0.064 39.044 39.000 0.181 0.000 1.111 36 F HN 0.234 nan 8.300 nan 0.000 0.580 37 Y N -0.350 120.164 120.300 0.357 0.000 2.153 37 Y HA -0.156 4.393 4.550 -0.001 0.000 0.289 37 Y C 1.612 177.602 175.900 0.149 0.000 1.127 37 Y CA 1.453 59.706 58.100 0.255 0.000 1.131 37 Y CB -0.856 37.806 38.460 0.335 0.000 0.995 37 Y HN -0.025 nan 8.280 nan 0.000 0.505 38 F N 0.535 120.579 119.950 0.158 0.000 2.805 38 F HA -0.007 4.520 4.527 -0.001 0.000 0.301 38 F C 1.423 177.206 175.800 -0.027 0.000 1.196 38 F CA 1.164 59.175 58.000 0.019 0.000 1.439 38 F CB -0.186 38.935 39.000 0.202 0.000 1.117 38 F HN 0.213 nan 8.300 nan 0.000 0.581 39 D N -0.554 119.906 120.400 0.101 0.000 2.417 39 D HA 0.064 4.704 4.640 -0.001 0.000 0.207 39 D C 0.729 177.043 176.300 0.022 0.000 1.075 39 D CA 0.024 54.051 54.000 0.044 0.000 0.851 39 D CB 0.354 41.147 40.800 -0.012 0.000 0.976 39 D HN 0.009 nan 8.370 nan 0.000 0.505 40 R N 0.687 121.166 120.500 -0.034 0.000 2.623 40 R HA 0.096 4.435 4.340 -0.001 0.000 0.271 40 R C 1.013 177.272 176.300 -0.068 0.000 1.043 40 R CA 0.517 56.584 56.100 -0.056 0.000 1.083 40 R CB 0.504 30.715 30.300 -0.149 0.000 0.974 40 R HN 0.230 nan 8.270 nan 0.000 0.436 41 D N 0.967 121.347 120.400 -0.034 0.000 2.221 41 D HA -0.223 4.417 4.640 -0.001 0.000 0.204 41 D C 0.763 177.033 176.300 -0.050 0.000 0.982 41 D CA 1.405 55.388 54.000 -0.029 0.000 0.857 41 D CB -0.051 40.742 40.800 -0.012 0.000 0.934 41 D HN 0.638 nan 8.370 nan 0.000 0.475 42 D N -0.111 120.242 120.400 -0.077 0.000 2.328 42 D HA -0.020 4.620 4.640 -0.001 0.000 0.221 42 D C 1.291 177.510 176.300 -0.135 0.000 1.072 42 D CA -0.029 53.919 54.000 -0.086 0.000 0.850 42 D CB 0.402 41.159 40.800 -0.072 0.000 0.922 42 D HN 0.358 nan 8.370 nan 0.000 0.516 43 V N -0.143 119.662 119.914 -0.182 0.000 3.251 43 V HA 0.304 4.423 4.120 -0.001 0.000 0.239 43 V C 1.050 177.089 176.094 -0.093 0.000 1.332 43 V CA 0.117 62.277 62.300 -0.234 0.000 1.224 43 V CB -0.227 31.247 31.823 -0.582 0.000 1.004 43 V HN 0.299 nan 8.190 nan 0.000 0.464 44 A N 1.650 124.431 122.820 -0.064 0.000 1.896 44 A HA -0.208 4.111 4.320 -0.001 0.000 0.250 44 A C 0.027 177.638 177.584 0.045 0.000 1.254 44 A CA 1.103 53.138 52.037 -0.002 0.000 0.757 44 A CB -1.581 17.413 19.000 -0.009 0.000 1.154 44 A HN 0.539 nan 8.150 nan 0.000 0.306 45 L N 0.966 122.256 121.223 0.112 0.000 2.488 45 L HA 0.231 4.571 4.340 -0.001 0.000 0.250 45 L C 1.336 178.271 176.870 0.107 0.000 1.280 45 L CA -0.108 54.815 54.840 0.138 0.000 0.929 45 L CB 0.898 43.123 42.059 0.277 0.000 1.200 45 L HN 0.815 nan 8.230 nan 0.000 0.495 46 E N 1.836 122.064 120.200 0.046 0.000 2.130 46 E HA -0.214 4.136 4.350 -0.001 0.000 0.196 46 E C 1.884 178.492 176.600 0.014 0.000 0.998 46 E CA 1.803 58.215 56.400 0.019 0.000 0.806 46 E CB 0.279 29.969 29.700 -0.016 0.000 0.738 46 E HN 0.818 nan 8.360 nan 0.000 0.459 47 G N 0.357 109.151 108.800 -0.010 0.000 2.446 47 G HA2 -0.255 3.705 3.960 -0.001 0.000 0.217 47 G HA3 -0.255 3.705 3.960 -0.001 0.000 0.217 47 G C 1.644 176.493 174.900 -0.083 0.000 1.168 47 G CA 1.049 46.127 45.100 -0.036 0.000 0.771 47 G HN 0.253 nan 8.290 nan 0.000 0.551 48 V N 0.558 120.383 119.914 -0.149 0.000 2.427 48 V HA -0.144 3.976 4.120 -0.001 0.000 0.248 48 V C 2.993 178.942 176.094 -0.242 0.000 1.051 48 V CA 2.048 64.129 62.300 -0.365 0.000 1.048 48 V CB -0.220 31.286 31.823 -0.528 0.000 0.666 48 V HN 0.465 nan 8.190 nan 0.000 0.456 49 S N -0.923 114.774 115.700 -0.004 0.000 2.353 49 S HA -0.304 4.166 4.470 -0.001 0.000 0.222 49 S C 2.128 176.771 174.600 0.073 0.000 1.035 49 S CA 2.009 60.276 58.200 0.111 0.000 1.025 49 S CB -0.537 62.724 63.200 0.101 0.000 0.902 49 S HN 0.779 nan 8.310 nan 0.000 0.440 50 H N -1.115 117.920 119.070 -0.058 0.000 2.387 50 H HA -0.137 4.419 4.556 -0.001 0.000 0.299 50 H C 2.099 177.369 175.328 -0.095 0.000 1.090 50 H CA 1.744 57.749 56.048 -0.072 0.000 1.332 50 H CB -0.366 29.358 29.762 -0.064 0.000 1.386 50 H HN 0.579 nan 8.280 nan 0.000 0.516 51 F N 0.537 120.286 119.950 -0.335 0.000 2.134 51 F HA -0.204 4.322 4.527 -0.001 0.000 0.299 51 F C 1.752 177.224 175.800 -0.546 0.000 1.097 51 F CA 1.546 59.231 58.000 -0.524 0.000 1.264 51 F CB -0.588 38.005 39.000 -0.678 0.000 1.001 51 F HN 0.060 nan 8.300 nan 0.000 0.479 52 F N -0.004 119.884 119.950 -0.103 0.000 2.456 52 F HA 0.025 4.552 4.527 -0.001 0.000 0.298 52 F C 2.304 177.962 175.800 -0.237 0.000 1.104 52 F CA 0.376 58.247 58.000 -0.215 0.000 1.435 52 F CB -0.274 38.703 39.000 -0.037 0.000 1.078 52 F HN -0.211 nan 8.300 nan 0.000 0.546 53 R N 0.408 120.883 120.500 -0.043 0.000 2.115 53 R HA -0.089 4.251 4.340 -0.001 0.000 0.226 53 R C 1.749 177.951 176.300 -0.163 0.000 1.100 53 R CA 1.086 57.158 56.100 -0.047 0.000 0.980 53 R CB -0.352 29.931 30.300 -0.030 0.000 0.875 53 R HN 0.388 nan 8.270 nan 0.000 0.445 54 E N 0.842 120.829 120.200 -0.354 0.000 2.107 54 E HA -0.094 4.256 4.350 -0.001 0.000 0.191 54 E C 1.978 178.348 176.600 -0.383 0.000 0.982 54 E CA 0.727 56.887 56.400 -0.401 0.000 0.809 54 E CB 0.044 29.406 29.700 -0.565 0.000 0.756 54 E HN 0.252 nan 8.360 nan 0.000 0.459 55 L N 0.434 121.338 121.223 -0.532 0.000 2.217 55 L HA -0.085 4.254 4.340 -0.001 0.000 0.211 55 L C 2.436 179.119 176.870 -0.310 0.000 1.107 55 L CA 0.565 55.042 54.840 -0.606 0.000 0.783 55 L CB -0.266 41.082 42.059 -1.186 0.000 0.919 55 L HN 0.146 nan 8.230 nan 0.000 0.442 56 A N -0.447 122.295 122.820 -0.130 0.000 2.015 56 A HA -0.209 4.111 4.320 -0.001 0.000 0.219 56 A C 2.139 179.769 177.584 0.076 0.000 1.163 56 A CA 1.566 53.677 52.037 0.124 0.000 0.646 56 A CB -0.215 18.892 19.000 0.178 0.000 0.806 56 A HN 0.313 nan 8.150 nan 0.000 0.448 57 E N 0.005 120.190 120.200 -0.024 0.000 2.122 57 E HA -0.037 4.313 4.350 -0.001 0.000 0.190 57 E C 1.888 178.447 176.600 -0.070 0.000 0.977 57 E CA 0.992 57.367 56.400 -0.040 0.000 0.820 57 E CB -0.161 29.500 29.700 -0.066 0.000 0.770 57 E HN 0.669 nan 8.360 nan 0.000 0.462 58 E N 0.020 120.161 120.200 -0.097 0.000 2.110 58 E HA -0.171 4.179 4.350 -0.001 0.000 0.193 58 E C 1.684 178.284 176.600 0.001 0.000 0.988 58 E CA 0.856 57.201 56.400 -0.092 0.000 0.804 58 E CB 0.111 29.727 29.700 -0.141 0.000 0.745 58 E HN 0.032 nan 8.360 nan 0.000 0.458 59 K N 0.465 120.918 120.400 0.089 0.000 2.155 59 K HA -0.067 4.252 4.320 -0.001 0.000 0.203 59 K C 1.993 178.694 176.600 0.169 0.000 1.052 59 K CA 0.487 56.939 56.287 0.274 0.000 0.948 59 K CB -0.204 32.482 32.500 0.311 0.000 0.728 59 K HN 0.057 nan 8.250 nan 0.000 0.448 60 R N 1.558 122.026 120.500 -0.054 0.000 2.075 60 R HA -0.100 4.240 4.340 -0.001 0.000 0.232 60 R C 1.660 177.558 176.300 -0.669 0.000 1.126 60 R CA 1.406 57.191 56.100 -0.525 0.000 0.963 60 R CB 0.090 30.278 30.300 -0.186 0.000 0.858 60 R HN 0.234 nan 8.270 nan 0.000 0.435 61 E N -1.190 118.838 120.200 -0.288 0.000 2.274 61 E HA -0.082 4.268 4.350 -0.001 0.000 0.194 61 E C 1.699 178.191 176.600 -0.179 0.000 0.996 61 E CA 0.760 57.026 56.400 -0.222 0.000 0.840 61 E CB 0.058 29.659 29.700 -0.165 0.000 0.772 61 E HN 0.538 nan 8.360 nan 0.000 0.491 62 G N 1.116 109.866 108.800 -0.085 0.000 2.404 62 G HA2 -0.264 3.695 3.960 -0.001 0.000 0.214 62 G HA3 -0.264 3.695 3.960 -0.001 0.000 0.214 62 G C 1.446 176.401 174.900 0.092 0.000 1.189 62 G CA 0.835 45.963 45.100 0.046 0.000 0.789 62 G HN 0.407 nan 8.290 nan 0.000 0.533 63 Y N 0.184 120.566 120.300 0.137 0.000 2.509 63 Y HA 0.308 4.858 4.550 -0.000 0.000 0.293 63 Y C 2.107 178.090 175.900 0.139 0.000 1.133 63 Y CA 0.796 58.965 58.100 0.114 0.000 1.283 63 Y CB -0.287 38.294 38.460 0.202 0.000 1.001 63 Y HN 0.282 nan 8.280 nan 0.000 0.555 64 E N 0.561 120.767 120.200 0.010 0.000 2.170 64 E HA -0.079 4.270 4.350 -0.001 0.000 0.191 64 E C 2.127 178.794 176.600 0.112 0.000 0.981 64 E CA 0.253 56.696 56.400 0.072 0.000 0.830 64 E CB -0.030 29.622 29.700 -0.080 0.000 0.775 64 E HN 0.474 nan 8.360 nan 0.000 0.470 65 R N 0.561 121.133 120.500 0.121 0.000 2.115 65 R HA -0.032 4.307 4.340 -0.001 0.000 0.226 65 R C 2.221 178.754 176.300 0.388 0.000 1.100 65 R CA 0.520 56.747 56.100 0.211 0.000 0.980 65 R CB 0.059 30.448 30.300 0.148 0.000 0.875 65 R HN 0.135 nan 8.270 nan 0.000 0.445 66 L N 0.395 121.837 121.223 0.366 0.000 2.072 66 L HA -0.139 4.200 4.340 -0.001 0.000 0.205 66 L C 2.259 179.217 176.870 0.148 0.000 1.079 66 L CA 1.011 56.025 54.840 0.289 0.000 0.752 66 L CB -0.221 41.917 42.059 0.131 0.000 0.906 66 L HN 0.234 nan 8.230 nan 0.000 0.436 67 L N -0.374 120.947 121.223 0.164 0.000 2.201 67 L HA -0.199 4.140 4.340 -0.001 0.000 0.212 67 L C 2.583 179.494 176.870 0.068 0.000 1.105 67 L CA 0.796 55.707 54.840 0.119 0.000 0.775 67 L CB -0.319 41.867 42.059 0.211 0.000 0.913 67 L HN 0.199 nan 8.230 nan 0.000 0.440 68 K N 0.413 120.860 120.400 0.080 0.000 2.025 68 K HA -0.185 4.135 4.320 -0.001 0.000 0.207 68 K C 2.099 178.679 176.600 -0.034 0.000 1.049 68 K CA 1.454 57.763 56.287 0.037 0.000 0.933 68 K CB -0.270 32.267 32.500 0.062 0.000 0.714 68 K HN 0.012 nan 8.250 nan 0.000 0.438 69 M N 0.779 120.331 119.600 -0.080 0.000 2.279 69 M HA -0.158 4.321 4.480 -0.001 0.000 0.264 69 M C 1.887 178.033 176.300 -0.256 0.000 1.062 69 M CA 1.740 56.873 55.300 -0.279 0.000 1.099 69 M CB -0.404 31.747 32.600 -0.748 0.000 1.394 69 M HN 0.297 nan 8.290 nan 0.000 0.426 70 Q N 1.006 120.718 119.800 -0.146 0.000 2.050 70 Q HA -0.159 4.180 4.340 -0.001 0.000 0.202 70 Q C 1.526 177.428 176.000 -0.163 0.000 0.980 70 Q CA 2.274 58.001 55.803 -0.127 0.000 0.840 70 Q CB -0.290 28.421 28.738 -0.045 0.000 0.898 70 Q HN 0.493 nan 8.270 nan 0.000 0.424 71 N N -0.267 118.368 118.700 -0.108 0.000 2.309 71 N HA -0.100 4.640 4.740 -0.001 0.000 0.182 71 N C 1.355 176.787 175.510 -0.131 0.000 1.018 71 N CA 0.893 53.886 53.050 -0.095 0.000 0.876 71 N CB -0.024 38.436 38.487 -0.046 0.000 0.972 71 N HN 0.412 nan 8.380 nan 0.000 0.434 72 Q N -0.252 119.450 119.800 -0.163 0.000 2.311 72 Q HA 0.091 4.431 4.340 -0.001 0.000 0.203 72 Q C 0.882 176.724 176.000 -0.263 0.000 0.954 72 Q CA 0.597 56.294 55.803 -0.177 0.000 0.885 72 Q CB 0.334 28.984 28.738 -0.147 0.000 0.963 72 Q HN 0.208 nan 8.270 nan 0.000 0.471 73 R N -0.995 119.270 120.500 -0.391 0.000 2.362 73 R HA 0.120 4.459 4.340 -0.001 0.000 0.227 73 R C 1.016 177.068 176.300 -0.413 0.000 0.905 73 R CA 0.622 56.386 56.100 -0.560 0.000 1.067 73 R CB 0.851 30.433 30.300 -1.197 0.000 1.078 73 R HN 0.372 nan 8.270 nan 0.000 0.516 74 G N 0.232 108.878 108.800 -0.255 0.000 2.176 74 G HA2 -0.248 3.711 3.960 -0.001 0.000 0.253 74 G HA3 -0.248 3.711 3.960 -0.001 0.000 0.253 74 G C 0.562 175.425 174.900 -0.062 0.000 0.979 74 G CA 0.087 45.112 45.100 -0.126 0.000 0.641 74 G HN 0.568 nan 8.290 nan 0.000 0.530 75 G N -0.563 108.186 108.800 -0.085 0.000 2.606 75 G HA2 0.523 4.482 3.960 -0.001 0.000 0.252 75 G HA3 0.523 4.482 3.960 -0.001 0.000 0.252 75 G C -0.043 174.863 174.900 0.011 0.000 1.206 75 G CA -0.448 44.705 45.100 0.088 0.000 0.861 75 G HN 0.316 nan 8.290 nan 0.000 0.561 76 R N -0.032 120.476 120.500 0.013 0.000 2.387 76 R HA 0.514 4.854 4.340 -0.001 0.000 0.314 76 R C 0.049 176.297 176.300 -0.087 0.000 0.958 76 R CA -0.809 55.270 56.100 -0.036 0.000 0.846 76 R CB 1.438 31.720 30.300 -0.029 0.000 1.147 76 R HN 0.606 nan 8.270 nan 0.000 0.447 77 A N 4.729 127.458 122.820 -0.151 0.000 2.404 77 A HA 0.416 4.735 4.320 -0.001 0.000 0.273 77 A C -0.173 177.148 177.584 -0.438 0.000 1.144 77 A CA -0.179 51.660 52.037 -0.330 0.000 0.806 77 A CB 0.111 18.860 19.000 -0.418 0.000 1.080 77 A HN 0.620 nan 8.150 nan 0.000 0.509 78 L N 3.221 124.180 121.223 -0.441 0.000 2.343 78 L HA 0.471 4.811 4.340 -0.001 0.000 0.278 78 L C -1.162 175.495 176.870 -0.355 0.000 0.996 78 L CA -0.364 54.287 54.840 -0.314 0.000 0.831 78 L CB 1.337 43.314 42.059 -0.137 0.000 1.232 78 L HN 0.651 nan 8.230 nan 0.000 0.413 79 F N 1.605 121.549 119.950 -0.009 0.000 2.385 79 F HA 0.494 5.021 4.527 -0.001 0.000 0.336 79 F C 0.475 176.262 175.800 -0.022 0.000 1.100 79 F CA -0.401 57.585 58.000 -0.023 0.000 1.116 79 F CB 1.339 40.319 39.000 -0.033 0.000 1.166 79 F HN 0.423 nan 8.300 nan 0.000 0.511 80 Q N 0.356 120.260 119.800 0.174 0.000 2.378 80 Q HA 0.385 4.724 4.340 -0.001 0.000 0.276 80 Q C -1.422 174.614 176.000 0.060 0.000 1.083 80 Q CA -1.246 54.609 55.803 0.087 0.000 0.856 80 Q CB 1.359 30.131 28.738 0.056 0.000 1.383 80 Q HN 0.433 nan 8.270 nan 0.000 0.458 81 D N 0.709 121.130 120.400 0.035 0.000 2.424 81 D HA 0.135 4.775 4.640 -0.001 0.000 0.244 81 D C -0.640 175.667 176.300 0.012 0.000 1.134 81 D CA 0.315 54.324 54.000 0.014 0.000 0.881 81 D CB 0.480 41.291 40.800 0.019 0.000 1.191 81 D HN 0.270 nan 8.370 nan 0.000 0.445 82 I N 2.946 123.504 120.570 -0.019 0.000 2.301 82 I HA 0.075 4.245 4.170 -0.001 0.000 0.292 82 I C 0.769 176.936 176.117 0.082 0.000 1.046 82 I CA -0.552 60.741 61.300 -0.013 0.000 1.282 82 I CB 0.341 38.249 38.000 -0.153 0.000 1.409 82 I HN -0.011 nan 8.210 nan 0.000 0.484 83 K N 7.193 127.664 120.400 0.118 0.000 2.401 83 K HA 0.101 4.421 4.320 -0.001 0.000 0.278 83 K C 0.208 176.960 176.600 0.253 0.000 1.018 83 K CA -0.424 55.950 56.287 0.144 0.000 0.981 83 K CB 0.690 33.243 32.500 0.089 0.000 0.933 83 K HN 0.558 nan 8.250 nan 0.000 0.477 84 K N 2.659 123.186 120.400 0.211 0.000 2.336 84 K HA 0.133 4.452 4.320 -0.001 0.000 0.262 84 K C -2.444 174.140 176.600 -0.027 0.000 0.992 84 K CA -1.228 55.104 56.287 0.075 0.000 0.927 84 K CB -0.219 32.288 32.500 0.011 0.000 0.956 84 K HN 0.160 nan 8.250 nan 0.000 0.495 85 P HA -0.048 nan 4.420 nan 0.000 0.270 85 P C 0.068 177.376 177.300 0.012 0.000 1.223 85 P CA -0.007 63.101 63.100 0.014 0.000 0.785 85 P CB 0.644 32.422 31.700 0.129 0.000 0.923 86 A N 1.118 123.972 122.820 0.056 0.000 2.024 86 A HA -0.117 4.203 4.320 -0.001 0.000 0.220 86 A C 0.800 178.221 177.584 -0.271 0.000 1.164 86 A CA 1.554 53.551 52.037 -0.067 0.000 0.643 86 A CB -0.441 18.551 19.000 -0.013 0.000 0.806 86 A HN 0.538 nan 8.150 nan 0.000 0.451 87 E N -1.706 118.152 120.200 -0.570 0.000 2.393 87 E HA 0.348 4.698 4.350 -0.001 0.000 0.265 87 E C -0.740 175.424 176.600 -0.726 0.000 0.941 87 E CA -0.627 55.256 56.400 -0.861 0.000 0.801 87 E CB 0.815 29.588 29.700 -1.544 0.000 1.313 87 E HN 0.222 nan 8.360 nan 0.000 0.435 88 D N 0.037 120.068 120.400 -0.615 0.000 2.473 88 D HA 0.092 4.731 4.640 -0.001 0.000 0.230 88 D C -0.546 175.519 176.300 -0.391 0.000 1.097 88 D CA 0.471 54.262 54.000 -0.349 0.000 0.861 88 D CB 1.280 41.964 40.800 -0.193 0.000 1.114 88 D HN 0.315 nan 8.370 nan 0.000 0.500 89 E N -0.193 119.617 120.200 -0.651 0.000 2.256 89 E HA 0.193 4.543 4.350 -0.001 0.000 0.268 89 E C -0.694 175.262 176.600 -1.074 0.000 0.877 89 E CA -0.553 55.453 56.400 -0.656 0.000 0.757 89 E CB 1.601 31.157 29.700 -0.241 0.000 1.183 89 E HN 0.044 nan 8.360 nan 0.000 0.418 90 W N 2.301 122.820 121.300 -1.301 0.000 3.330 90 W HA 0.267 4.927 4.660 -0.000 0.000 0.348 90 W C 1.239 177.534 176.519 -0.374 0.000 1.205 90 W CA 0.461 57.367 57.345 -0.732 0.000 1.841 90 W CB 0.400 29.522 29.460 -0.562 0.000 1.084 90 W HN 0.974 nan 8.180 nan 0.000 0.665 91 G N 1.349 110.034 108.800 -0.191 0.000 2.550 91 G HA2 -0.316 3.644 3.960 -0.001 0.000 0.277 91 G HA3 -0.316 3.644 3.960 -0.001 0.000 0.277 91 G C 0.238 175.245 174.900 0.178 0.000 1.190 91 G CA -0.063 45.066 45.100 0.049 0.000 0.971 91 G HN 0.139 nan 8.290 nan 0.000 0.559 92 K N -0.121 120.391 120.400 0.187 0.000 2.090 92 K HA 0.543 4.862 4.320 -0.001 0.000 0.249 92 K C 1.836 178.671 176.600 0.391 0.000 0.995 92 K CA -0.016 56.414 56.287 0.238 0.000 0.914 92 K CB 0.785 33.382 32.500 0.162 0.000 1.057 92 K HN 0.489 nan 8.250 nan 0.000 0.462 93 T N 2.098 116.931 114.554 0.465 0.000 2.592 93 T HA -0.160 4.190 4.350 -0.001 0.000 0.267 93 T C -1.127 173.747 174.700 0.291 0.000 1.060 93 T CA 1.756 64.131 62.100 0.459 0.000 1.167 93 T CB -0.934 68.091 68.868 0.263 0.000 0.863 93 T HN 0.501 nan 8.240 nan 0.000 0.431 94 P HA -0.038 nan 4.420 nan 0.000 0.219 94 P C 1.041 178.452 177.300 0.184 0.000 1.146 94 P CA 1.012 64.211 63.100 0.164 0.000 0.808 94 P CB -0.076 31.708 31.700 0.140 0.000 0.779 95 D N -0.770 119.756 120.400 0.210 0.000 2.149 95 D HA -0.057 4.583 4.640 -0.001 0.000 0.201 95 D C 1.986 178.434 176.300 0.247 0.000 0.972 95 D CA 1.261 55.379 54.000 0.196 0.000 0.835 95 D CB -0.534 40.365 40.800 0.166 0.000 0.966 95 D HN 0.074 nan 8.370 nan 0.000 0.476 96 A N 1.045 124.070 122.820 0.341 0.000 1.898 96 A HA -0.153 4.167 4.320 -0.001 0.000 0.216 96 A C 2.151 179.887 177.584 0.253 0.000 1.181 96 A CA 1.395 53.626 52.037 0.322 0.000 0.620 96 A CB -0.468 18.840 19.000 0.514 0.000 0.819 96 A HN 0.114 nan 8.150 nan 0.000 0.442 97 M N -0.332 119.457 119.600 0.315 0.000 2.296 97 M HA -0.044 4.435 4.480 -0.001 0.000 0.265 97 M C 1.750 178.176 176.300 0.211 0.000 1.064 97 M CA 1.596 57.071 55.300 0.290 0.000 1.109 97 M CB -0.387 32.314 32.600 0.168 0.000 1.396 97 M HN 0.373 nan 8.290 nan 0.000 0.430 98 K N -0.871 119.634 120.400 0.175 0.000 2.062 98 K HA 0.003 4.323 4.320 -0.001 0.000 0.205 98 K C 1.947 178.623 176.600 0.127 0.000 1.051 98 K CA 1.223 57.590 56.287 0.133 0.000 0.941 98 K CB -0.265 32.305 32.500 0.116 0.000 0.719 98 K HN 0.408 nan 8.250 nan 0.000 0.440 99 A N 1.328 124.234 122.820 0.142 0.000 1.877 99 A HA -0.145 4.174 4.320 -0.001 0.000 0.216 99 A C 2.330 179.954 177.584 0.066 0.000 1.186 99 A CA 1.939 54.049 52.037 0.121 0.000 0.620 99 A CB -0.793 18.330 19.000 0.206 0.000 0.822 99 A HN 0.352 nan 8.150 nan 0.000 0.443 100 A N -0.707 122.172 122.820 0.099 0.000 1.883 100 A HA -0.165 4.154 4.320 -0.001 0.000 0.217 100 A C 2.238 179.937 177.584 0.191 0.000 1.186 100 A CA 2.405 54.561 52.037 0.198 0.000 0.624 100 A CB -0.585 18.715 19.000 0.500 0.000 0.822 100 A HN 0.658 nan 8.150 nan 0.000 0.444 101 M N 0.302 120.007 119.600 0.176 0.000 2.106 101 M HA -0.127 4.352 4.480 -0.001 0.000 0.259 101 M C 2.074 178.426 176.300 0.087 0.000 1.068 101 M CA 2.150 57.528 55.300 0.129 0.000 1.100 101 M CB -0.431 32.234 32.600 0.108 0.000 1.351 101 M HN 0.363 nan 8.290 nan 0.000 0.404 102 A N -0.364 122.499 122.820 0.072 0.000 1.930 102 A HA -0.054 4.266 4.320 -0.001 0.000 0.217 102 A C 2.078 179.680 177.584 0.029 0.000 1.175 102 A CA 1.556 53.621 52.037 0.047 0.000 0.627 102 A CB -1.071 17.956 19.000 0.046 0.000 0.815 102 A HN 0.603 nan 8.150 nan 0.000 0.443 103 L N -0.196 121.036 121.223 0.014 0.000 2.046 103 L HA -0.119 4.220 4.340 -0.001 0.000 0.208 103 L C 2.056 178.917 176.870 -0.014 0.000 1.077 103 L CA 2.241 57.059 54.840 -0.036 0.000 0.747 103 L CB -0.563 41.413 42.059 -0.138 0.000 0.896 103 L HN 0.314 nan 8.230 nan 0.000 0.432 104 E N -0.005 120.221 120.200 0.042 0.000 2.106 104 E HA -0.175 4.174 4.350 -0.001 0.000 0.192 104 E C 2.175 178.800 176.600 0.043 0.000 0.984 104 E CA 0.860 57.293 56.400 0.055 0.000 0.806 104 E CB -0.204 29.555 29.700 0.100 0.000 0.750 104 E HN 0.537 nan 8.360 nan 0.000 0.458 105 K N 0.757 121.182 120.400 0.042 0.000 2.211 105 K HA -0.106 4.214 4.320 -0.001 0.000 0.203 105 K C 2.126 178.746 176.600 0.032 0.000 1.050 105 K CA 0.700 57.009 56.287 0.037 0.000 0.945 105 K CB 0.027 32.547 32.500 0.035 0.000 0.732 105 K HN -0.009 nan 8.250 nan 0.000 0.451 106 K N 1.171 121.585 120.400 0.023 0.000 2.031 106 K HA -0.057 4.263 4.320 -0.001 0.000 0.205 106 K C 2.154 178.772 176.600 0.029 0.000 1.049 106 K CA 0.699 56.998 56.287 0.020 0.000 0.939 106 K CB 0.031 32.535 32.500 0.007 0.000 0.717 106 K HN 0.021 nan 8.250 nan 0.000 0.438 107 L N 1.140 122.372 121.223 0.014 0.000 2.017 107 L HA -0.223 4.117 4.340 -0.001 0.000 0.208 107 L C 2.404 179.335 176.870 0.103 0.000 1.073 107 L CA 1.457 56.319 54.840 0.037 0.000 0.745 107 L CB -0.753 41.259 42.059 -0.078 0.000 0.894 107 L HN 0.327 nan 8.230 nan 0.000 0.432 108 N N -0.079 118.672 118.700 0.086 0.000 2.205 108 N HA -0.260 4.479 4.740 -0.001 0.000 0.186 108 N C 1.849 177.402 175.510 0.072 0.000 1.015 108 N CA 1.378 54.483 53.050 0.091 0.000 0.862 108 N CB -0.014 38.514 38.487 0.068 0.000 0.986 108 N HN 0.192 nan 8.380 nan 0.000 0.429 109 Q N 0.082 119.916 119.800 0.057 0.000 2.083 109 Q HA 0.169 4.508 4.340 -0.001 0.000 0.198 109 Q C 1.904 177.938 176.000 0.056 0.000 0.969 109 Q CA 1.819 57.650 55.803 0.047 0.000 0.838 109 Q CB -0.775 27.985 28.738 0.037 0.000 0.900 109 Q HN 0.392 nan 8.270 nan 0.000 0.436 110 A N 0.225 123.086 122.820 0.068 0.000 1.933 110 A HA -0.139 4.181 4.320 -0.001 0.000 0.218 110 A C 2.145 179.777 177.584 0.079 0.000 1.175 110 A CA 1.397 53.479 52.037 0.075 0.000 0.628 110 A CB -0.770 18.287 19.000 0.095 0.000 0.814 110 A HN 0.451 nan 8.150 nan 0.000 0.444 111 L N -0.764 120.518 121.223 0.098 0.000 2.027 111 L HA -0.164 4.175 4.340 -0.001 0.000 0.206 111 L C 2.518 179.437 176.870 0.081 0.000 1.074 111 L CA 1.141 56.031 54.840 0.083 0.000 0.745 111 L CB -0.500 41.631 42.059 0.121 0.000 0.898 111 L HN 0.381 nan 8.230 nan 0.000 0.433 112 L N -0.599 120.665 121.223 0.069 0.000 2.191 112 L HA -0.222 4.117 4.340 -0.001 0.000 0.212 112 L C 2.139 179.059 176.870 0.084 0.000 1.103 112 L CA 0.865 55.739 54.840 0.057 0.000 0.769 112 L CB -0.608 41.467 42.059 0.027 0.000 0.908 112 L HN 0.315 nan 8.230 nan 0.000 0.438 113 D N 0.018 120.459 120.400 0.069 0.000 2.103 113 D HA -0.153 4.486 4.640 -0.001 0.000 0.199 113 D C 2.103 178.440 176.300 0.062 0.000 0.978 113 D CA 0.961 54.996 54.000 0.058 0.000 0.829 113 D CB -0.085 40.741 40.800 0.043 0.000 0.981 113 D HN 0.142 nan 8.370 nan 0.000 0.464 114 L N 0.759 122.020 121.223 0.063 0.000 2.191 114 L HA -0.140 4.199 4.340 -0.001 0.000 0.212 114 L C 2.051 178.963 176.870 0.070 0.000 1.103 114 L CA 1.627 56.496 54.840 0.048 0.000 0.769 114 L CB -0.575 41.503 42.059 0.031 0.000 0.908 114 L HN 0.148 nan 8.230 nan 0.000 0.438 115 H N -0.956 118.122 119.070 0.015 0.000 2.470 115 H HA 0.084 4.639 4.556 -0.001 0.000 0.289 115 H C 1.871 177.209 175.328 0.017 0.000 1.033 115 H CA 1.039 57.099 56.048 0.021 0.000 1.331 115 H CB 0.459 30.234 29.762 0.022 0.000 1.414 115 H HN 0.429 nan 8.280 nan 0.000 0.545 116 A N 1.090 124.005 122.820 0.158 0.000 1.872 116 A HA -0.080 4.239 4.320 -0.001 0.000 0.214 116 A C 2.416 180.013 177.584 0.021 0.000 1.187 116 A CA 1.018 53.116 52.037 0.101 0.000 0.614 116 A CB -0.748 18.300 19.000 0.080 0.000 0.826 116 A HN 0.378 nan 8.150 nan 0.000 0.442 117 L N 0.365 121.592 121.223 0.007 0.000 2.131 117 L HA -0.012 4.327 4.340 -0.001 0.000 0.210 117 L C 2.268 179.109 176.870 -0.048 0.000 1.092 117 L CA 2.114 56.942 54.840 -0.021 0.000 0.759 117 L CB -0.921 41.123 42.059 -0.024 0.000 0.903 117 L HN 0.298 nan 8.230 nan 0.000 0.435 118 G N -1.798 106.959 108.800 -0.071 0.000 2.402 118 G HA2 -0.222 3.737 3.960 -0.001 0.000 0.216 118 G HA3 -0.222 3.737 3.960 -0.001 0.000 0.216 118 G C 1.607 176.436 174.900 -0.120 0.000 1.162 118 G CA 0.790 45.825 45.100 -0.109 0.000 0.777 118 G HN 0.447 nan 8.290 nan 0.000 0.539 119 S N 0.590 116.209 115.700 -0.135 0.000 2.428 119 S HA 0.143 4.613 4.470 -0.001 0.000 0.230 119 S C 2.672 177.250 174.600 -0.036 0.000 1.014 119 S CA 0.912 59.062 58.200 -0.082 0.000 0.957 119 S CB -0.123 63.055 63.200 -0.037 0.000 0.784 119 S HN 0.555 nan 8.310 nan 0.000 0.499 120 A N 1.673 124.475 122.820 -0.030 0.000 1.929 120 A HA 0.024 4.343 4.320 -0.001 0.000 0.216 120 A C 1.782 179.351 177.584 -0.025 0.000 1.176 120 A CA 0.872 52.898 52.037 -0.019 0.000 0.628 120 A CB -0.137 18.853 19.000 -0.016 0.000 0.816 120 A HN 0.228 nan 8.150 nan 0.000 0.444 121 R N 0.884 121.363 120.500 -0.035 0.000 2.449 121 R HA 0.079 4.418 4.340 -0.001 0.000 0.262 121 R C 0.030 176.315 176.300 -0.025 0.000 1.006 121 R CA 0.761 56.840 56.100 -0.036 0.000 1.104 121 R CB -1.418 28.849 30.300 -0.055 0.000 1.206 121 R HN 0.642 nan 8.270 nan 0.000 0.538 122 T N -0.159 114.382 114.554 -0.022 0.000 3.290 122 T HA -0.215 4.135 4.350 -0.001 0.000 0.422 122 T C -0.125 174.574 174.700 -0.001 0.000 0.771 122 T CA 0.729 62.821 62.100 -0.013 0.000 2.100 122 T CB -1.151 67.715 68.868 -0.005 0.000 1.676 122 T HN 0.178 nan 8.240 nan 0.000 0.613 123 D N 2.007 122.404 120.400 -0.005 0.000 2.460 123 D HA 0.271 4.910 4.640 -0.001 0.000 0.268 123 D C -0.705 175.613 176.300 0.030 0.000 1.153 123 D CA -2.499 51.520 54.000 0.033 0.000 0.929 123 D CB 1.377 42.203 40.800 0.043 0.000 1.015 123 D HN 0.229 nan 8.370 nan 0.000 0.502 124 P HA -0.170 nan 4.420 nan 0.000 0.222 124 P C 1.342 178.686 177.300 0.074 0.000 1.147 124 P CA 0.805 63.928 63.100 0.038 0.000 0.790 124 P CB 0.273 32.000 31.700 0.044 0.000 0.780 125 H N 0.259 119.344 119.070 0.026 0.000 2.326 125 H HA -0.076 4.480 4.556 -0.001 0.000 0.301 125 H C 1.971 177.346 175.328 0.079 0.000 1.081 125 H CA 1.085 57.156 56.048 0.037 0.000 1.334 125 H CB -0.329 29.436 29.762 0.005 0.000 1.385 125 H HN -0.041 nan 8.280 nan 0.000 0.504 126 L N 0.894 122.174 121.223 0.096 0.000 2.017 126 L HA -0.166 4.173 4.340 -0.001 0.000 0.208 126 L C 2.702 179.624 176.870 0.088 0.000 1.073 126 L CA 1.700 56.602 54.840 0.103 0.000 0.745 126 L CB -1.139 40.997 42.059 0.128 0.000 0.894 126 L HN 0.325 nan 8.230 nan 0.000 0.432 127 C N -0.180 119.107 119.300 -0.021 0.000 2.429 127 C HA -0.157 4.302 4.460 -0.001 0.000 0.277 127 C C 2.488 177.531 174.990 0.089 0.000 1.262 127 C CA 1.093 60.059 59.018 -0.087 0.000 1.733 127 C CB -1.211 26.332 27.740 -0.330 0.000 2.010 127 C HN 0.735 nan 8.230 nan 0.000 0.483 128 D N -0.561 119.863 120.400 0.040 0.000 2.178 128 D HA -0.154 4.485 4.640 -0.001 0.000 0.202 128 D C 1.849 178.160 176.300 0.017 0.000 0.974 128 D CA 0.794 54.807 54.000 0.022 0.000 0.841 128 D CB -0.273 40.518 40.800 -0.016 0.000 0.953 128 D HN 0.551 nan 8.370 nan 0.000 0.478 129 F N 0.485 120.344 119.950 -0.151 0.000 2.102 129 F HA -0.115 4.411 4.527 -0.001 0.000 0.298 129 F C 1.771 177.616 175.800 0.076 0.000 1.105 129 F CA 1.142 59.086 58.000 -0.094 0.000 1.239 129 F CB -0.011 38.925 39.000 -0.107 0.000 0.991 129 F HN -0.033 nan 8.300 nan 0.000 0.474 130 L N 0.257 121.515 121.223 0.059 0.000 1.988 130 L HA -0.207 4.133 4.340 -0.001 0.000 0.207 130 L C 2.410 179.315 176.870 0.058 0.000 1.071 130 L CA 1.801 56.661 54.840 0.032 0.000 0.744 130 L CB -0.986 41.154 42.059 0.135 0.000 0.893 130 L HN 0.145 nan 8.230 nan 0.000 0.433 131 E N -0.277 119.966 120.200 0.073 0.000 2.065 131 E HA -0.239 4.111 4.350 -0.001 0.000 0.201 131 E C 2.079 178.648 176.600 -0.051 0.000 1.016 131 E CA 2.126 58.536 56.400 0.017 0.000 0.818 131 E CB -0.216 29.505 29.700 0.035 0.000 0.749 131 E HN 0.437 nan 8.360 nan 0.000 0.453 132 T N -0.276 114.198 114.554 -0.133 0.000 2.821 132 T HA -0.106 4.243 4.350 -0.001 0.000 0.267 132 T C 1.322 175.824 174.700 -0.330 0.000 1.046 132 T CA 1.227 63.159 62.100 -0.280 0.000 1.139 132 T CB -0.074 68.527 68.868 -0.445 0.000 0.871 132 T HN 0.229 nan 8.240 nan 0.000 0.454 133 H N -1.695 117.289 119.070 -0.143 0.000 2.855 133 H HA 0.361 4.917 4.556 -0.001 0.000 0.259 133 H C 1.213 176.275 175.328 -0.442 0.000 0.972 133 H CA 0.061 55.928 56.048 -0.300 0.000 1.213 133 H CB 0.259 29.758 29.762 -0.438 0.000 1.451 133 H HN 0.375 nan 8.280 nan 0.000 0.484 134 F N -0.136 119.745 119.950 -0.115 0.000 2.537 134 F HA 0.130 4.657 4.527 -0.000 0.000 0.277 134 F C 2.262 178.053 175.800 -0.015 0.000 1.013 134 F CA 0.020 57.984 58.000 -0.060 0.000 1.332 134 F CB -0.027 38.920 39.000 -0.088 0.000 1.108 134 F HN -0.123 nan 8.300 nan 0.000 0.679 135 L N 0.270 121.586 121.223 0.154 0.000 1.990 135 L HA -0.266 4.073 4.340 -0.001 0.000 0.213 135 L C 1.942 178.832 176.870 0.033 0.000 1.072 135 L CA 2.093 56.977 54.840 0.074 0.000 0.755 135 L CB -0.705 41.363 42.059 0.015 0.000 0.889 135 L HN 0.159 nan 8.230 nan 0.000 0.432 136 D N -0.510 119.894 120.400 0.006 0.000 2.219 136 D HA -0.164 4.475 4.640 -0.001 0.000 0.205 136 D C 2.134 178.426 176.300 -0.013 0.000 0.970 136 D CA 0.712 54.705 54.000 -0.011 0.000 0.851 136 D CB 0.201 40.987 40.800 -0.024 0.000 0.943 136 D HN 0.178 nan 8.370 nan 0.000 0.488 137 E N 0.361 120.551 120.200 -0.017 0.000 2.072 137 E HA -0.124 4.226 4.350 -0.001 0.000 0.191 137 E C 2.018 178.618 176.600 -0.000 0.000 0.985 137 E CA 0.663 57.044 56.400 -0.033 0.000 0.801 137 E CB -0.120 29.528 29.700 -0.086 0.000 0.750 137 E HN 0.408 nan 8.360 nan 0.000 0.452 138 E N 0.625 120.851 120.200 0.043 0.000 2.047 138 E HA -0.093 4.257 4.350 -0.001 0.000 0.191 138 E C 2.363 178.982 176.600 0.032 0.000 0.987 138 E CA 0.474 56.910 56.400 0.059 0.000 0.799 138 E CB -0.382 29.377 29.700 0.099 0.000 0.752 138 E HN 0.042 nan 8.360 nan 0.000 0.449 139 V N 1.729 121.656 119.914 0.021 0.000 2.332 139 V HA -0.272 3.848 4.120 -0.001 0.000 0.248 139 V C 2.308 178.400 176.094 -0.004 0.000 1.055 139 V CA 1.828 64.133 62.300 0.007 0.000 1.038 139 V CB -0.318 31.505 31.823 -0.000 0.000 0.651 139 V HN 0.237 nan 8.190 nan 0.000 0.450 140 K N -0.736 119.657 120.400 -0.011 0.000 2.097 140 K HA -0.130 4.189 4.320 -0.001 0.000 0.205 140 K C 2.041 178.625 176.600 -0.027 0.000 1.050 140 K CA 1.212 57.485 56.287 -0.024 0.000 0.938 140 K CB -0.269 32.212 32.500 -0.030 0.000 0.718 140 K HN 0.304 nan 8.250 nan 0.000 0.442 141 L N 1.367 122.579 121.223 -0.018 0.000 2.109 141 L HA -0.051 4.288 4.340 -0.001 0.000 0.207 141 L C 1.798 178.675 176.870 0.011 0.000 1.086 141 L CA 1.394 56.226 54.840 -0.014 0.000 0.760 141 L CB -0.138 41.911 42.059 -0.017 0.000 0.910 141 L HN 0.104 nan 8.230 nan 0.000 0.437 142 I N -0.371 120.209 120.570 0.017 0.000 2.315 142 I HA -0.251 3.919 4.170 -0.001 0.000 0.248 142 I C 2.396 178.513 176.117 0.000 0.000 1.117 142 I CA 1.272 62.588 61.300 0.026 0.000 1.404 142 I CB -0.301 37.716 38.000 0.029 0.000 1.071 142 I HN 0.261 nan 8.210 nan 0.000 0.419 143 K N 1.734 122.123 120.400 -0.018 0.000 2.148 143 K HA -0.191 4.128 4.320 -0.001 0.000 0.204 143 K C 2.060 178.612 176.600 -0.079 0.000 1.050 143 K CA 1.518 57.782 56.287 -0.038 0.000 0.942 143 K CB -0.145 32.334 32.500 -0.036 0.000 0.724 143 K HN 0.074 nan 8.250 nan 0.000 0.446 144 K N -0.242 120.101 120.400 -0.095 0.000 2.103 144 K HA -0.015 4.304 4.320 -0.001 0.000 0.204 144 K C 1.943 178.355 176.600 -0.314 0.000 1.052 144 K CA 1.313 57.476 56.287 -0.206 0.000 0.945 144 K CB -0.012 32.410 32.500 -0.129 0.000 0.722 144 K HN 0.209 nan 8.250 nan 0.000 0.443 145 M N -0.585 118.962 119.600 -0.088 0.000 2.254 145 M HA -0.039 4.441 4.480 -0.001 0.000 0.265 145 M C 2.088 178.386 176.300 -0.003 0.000 1.066 145 M CA 1.375 56.683 55.300 0.013 0.000 1.123 145 M CB -0.043 32.633 32.600 0.127 0.000 1.388 145 M HN 0.286 nan 8.290 nan 0.000 0.425 146 G N -0.108 108.677 108.800 -0.026 0.000 2.421 146 G HA2 -0.172 3.787 3.960 -0.001 0.000 0.217 146 G HA3 -0.172 3.787 3.960 -0.001 0.000 0.217 146 G C 0.887 175.770 174.900 -0.029 0.000 1.143 146 G CA 0.729 45.821 45.100 -0.013 0.000 0.784 146 G HN 0.319 nan 8.290 nan 0.000 0.541 147 D N -0.279 120.067 120.400 -0.090 0.000 2.183 147 D HA -0.012 4.627 4.640 -0.001 0.000 0.203 147 D C 2.139 178.427 176.300 -0.020 0.000 0.969 147 D CA 0.584 54.532 54.000 -0.087 0.000 0.842 147 D CB -0.089 40.618 40.800 -0.154 0.000 0.957 147 D HN 0.231 nan 8.370 nan 0.000 0.484 148 H N -0.060 118.979 119.070 -0.050 0.000 2.363 148 H HA 0.097 4.653 4.556 -0.001 0.000 0.301 148 H C 2.271 177.568 175.328 -0.051 0.000 1.074 148 H CA 0.492 56.484 56.048 -0.094 0.000 1.354 148 H CB -0.461 29.182 29.762 -0.198 0.000 1.397 148 H HN 0.148 nan 8.280 nan 0.000 0.516 149 L N -0.126 121.160 121.223 0.104 0.000 2.017 149 L HA -0.176 4.164 4.340 -0.001 0.000 0.208 149 L C 2.423 179.342 176.870 0.083 0.000 1.073 149 L CA 1.575 56.464 54.840 0.082 0.000 0.745 149 L CB -0.559 41.536 42.059 0.061 0.000 0.894 149 L HN 0.231 nan 8.230 nan 0.000 0.432 150 T N -0.616 113.972 114.554 0.057 0.000 2.788 150 T HA -0.151 4.198 4.350 -0.001 0.000 0.268 150 T C 1.678 176.432 174.700 0.089 0.000 1.044 150 T CA 1.229 63.364 62.100 0.058 0.000 1.139 150 T CB -0.179 68.705 68.868 0.026 0.000 0.867 150 T HN 0.334 nan 8.240 nan 0.000 0.454 151 N N 0.569 119.314 118.700 0.076 0.000 2.416 151 N HA 0.150 4.890 4.740 -0.001 0.000 0.177 151 N C 1.805 177.347 175.510 0.053 0.000 1.036 151 N CA 0.394 53.481 53.050 0.062 0.000 0.901 151 N CB 0.022 38.541 38.487 0.054 0.000 0.976 151 N HN 0.347 nan 8.380 nan 0.000 0.444 152 L N 0.371 121.633 121.223 0.065 0.000 2.044 152 L HA -0.137 4.202 4.340 -0.001 0.000 0.205 152 L C 2.537 179.455 176.870 0.079 0.000 1.075 152 L CA 1.003 55.874 54.840 0.052 0.000 0.747 152 L CB -0.617 41.474 42.059 0.054 0.000 0.903 152 L HN 0.312 nan 8.230 nan 0.000 0.435 153 H N 0.802 119.886 119.070 0.022 0.000 2.421 153 H HA -0.210 4.346 4.556 -0.001 0.000 0.298 153 H C 2.304 177.642 175.328 0.017 0.000 1.087 153 H CA 1.653 57.715 56.048 0.023 0.000 1.330 153 H CB 0.196 29.973 29.762 0.025 0.000 1.388 153 H HN 0.235 nan 8.280 nan 0.000 0.526 154 R N 0.667 121.210 120.500 0.072 0.000 2.189 154 R HA -0.007 4.332 4.340 -0.001 0.000 0.223 154 R C 1.512 177.794 176.300 -0.031 0.000 1.092 154 R CA 0.418 56.530 56.100 0.019 0.000 0.989 154 R CB -0.127 30.205 30.300 0.054 0.000 0.876 154 R HN 0.292 nan 8.270 nan 0.000 0.457 155 L N 1.250 122.456 121.223 -0.028 0.000 2.801 155 L HA 0.102 4.441 4.340 -0.001 0.000 0.250 155 L C 1.260 178.100 176.870 -0.050 0.000 1.222 155 L CA 0.016 54.838 54.840 -0.030 0.000 1.054 155 L CB -0.115 41.934 42.059 -0.016 0.000 1.330 155 L HN 0.401 nan 8.230 nan 0.000 0.426 156 G N -0.410 108.337 108.800 -0.088 0.000 2.568 156 G HA2 0.226 4.185 3.960 -0.001 0.000 0.212 156 G HA3 0.226 4.185 3.960 -0.001 0.000 0.212 156 G C 0.982 175.844 174.900 -0.062 0.000 1.821 156 G CA 0.630 45.672 45.100 -0.097 0.000 0.904 156 G HN 0.364 nan 8.290 nan 0.000 0.566 157 G N 1.192 109.954 108.800 -0.064 0.000 2.832 157 G HA2 0.427 4.387 3.960 -0.001 0.000 0.187 157 G HA3 0.427 4.387 3.960 -0.001 0.000 0.187 157 G C -1.134 173.750 174.900 -0.027 0.000 1.817 157 G CA 0.545 45.622 45.100 -0.038 0.000 0.896 157 G HN 0.555 nan 8.290 nan 0.000 0.453 158 P HA 0.276 nan 4.420 nan 0.000 0.277 158 P C -0.543 176.752 177.300 -0.009 0.000 1.276 158 P CA 0.064 63.158 63.100 -0.011 0.000 0.788 158 P CB 0.904 32.601 31.700 -0.006 0.000 1.114 159 E N -2.276 117.923 120.200 -0.003 0.000 3.496 159 E HA -0.260 4.089 4.350 -0.001 0.000 0.300 159 E C 1.221 177.820 176.600 -0.001 0.000 0.877 159 E CA 0.654 57.055 56.400 0.001 0.000 1.050 159 E CB -1.971 27.733 29.700 0.008 0.000 1.532 159 E HN 0.539 nan 8.360 nan 0.000 0.447 160 A N 0.676 123.492 122.820 -0.007 0.000 2.194 160 A HA 0.043 4.363 4.320 -0.001 0.000 0.220 160 A C 1.492 179.072 177.584 -0.006 0.000 1.162 160 A CA 1.381 53.413 52.037 -0.009 0.000 0.674 160 A CB -0.361 18.632 19.000 -0.012 0.000 0.789 160 A HN 0.389 nan 8.150 nan 0.000 0.470 161 G N 0.000 108.798 108.800 -0.004 0.000 5.446 161 G HA2 0.000 3.959 3.960 -0.001 0.000 0.244 161 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 161 G CA 0.000 45.098 45.100 -0.003 0.000 0.502 161 G HN 0.000 nan 8.290 nan 0.000 0.925