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 1zw9_1_A DATA FIRST_RESID 2 DATA SEQUENCE ASETFEFQAE ITQLMSLIIN TVYSNKEIFL RELISNASDA LDKIRYKSLS DATA SEQUENCE DPKQLETEPD LFIRITPKPE QKVLEIRDSG IGMTKAELIN XXXXXXXSGT DATA SEQUENCE KAFMEALSAG ADVSMIGQFG VGFYSLFLVA DRVQVISKSN DDEQYIWESN DATA SEQUENCE AGGSFTVTLD EVNERIGRGT ILRLFLKDDQ LEYLEEKRIK EVIKRHSEFV DATA SEQUENCE AYPIQLVVTK EVE 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 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.609 177.584 0.042 0.000 1.274 2 A CA 0.000 52.051 52.037 0.023 0.000 0.836 2 A CB 0.000 19.014 19.000 0.024 0.000 0.831 3 S N 1.394 117.113 115.700 0.031 0.000 2.608 3 S HA 0.799 5.270 4.470 0.001 0.000 0.291 3 S C -0.353 174.257 174.600 0.016 0.000 1.146 3 S CA -0.561 57.670 58.200 0.052 0.000 1.043 3 S CB 1.640 64.864 63.200 0.041 0.000 1.037 3 S HN 0.633 nan 8.310 nan 0.000 0.520 4 E N 0.795 121.026 120.200 0.052 0.000 2.179 4 E HA 0.479 4.830 4.350 0.001 0.000 0.275 4 E C -0.834 175.647 176.600 -0.199 0.000 0.945 4 E CA -0.707 55.643 56.400 -0.084 0.000 0.792 4 E CB 1.905 31.627 29.700 0.037 0.000 1.125 4 E HN 0.654 nan 8.360 nan 0.000 0.397 5 T N 2.644 116.895 114.554 -0.504 0.000 2.859 5 T HA 0.563 4.913 4.350 0.001 0.000 0.281 5 T C -0.927 173.185 174.700 -0.981 0.000 1.005 5 T CA -0.486 61.303 62.100 -0.519 0.000 1.025 5 T CB 0.389 69.057 68.868 -0.333 0.000 0.977 5 T HN 0.207 nan 8.240 nan 0.000 0.458 6 F N 0.595 120.110 119.950 -0.725 0.000 2.603 6 F HA 0.500 5.027 4.527 0.001 0.000 0.317 6 F C 0.272 175.619 175.800 -0.755 0.000 1.066 6 F CA -1.249 56.266 58.000 -0.807 0.000 0.941 6 F CB 1.480 39.765 39.000 -1.192 0.000 1.291 6 F HN 0.273 nan 8.300 nan 0.000 0.472 7 E N 1.106 121.179 120.200 -0.213 0.000 2.191 7 E HA 0.322 4.673 4.350 0.001 0.000 0.278 7 E C -1.075 175.591 176.600 0.110 0.000 0.972 7 E CA -0.575 55.793 56.400 -0.053 0.000 0.804 7 E CB 1.563 31.271 29.700 0.013 0.000 1.110 7 E HN 0.287 nan 8.360 nan 0.000 0.394 8 F N 1.410 121.508 119.950 0.247 0.000 2.410 8 F HA 0.021 4.549 4.527 0.001 0.000 0.334 8 F C 1.512 177.421 175.800 0.182 0.000 1.134 8 F CA 0.156 58.346 58.000 0.318 0.000 1.227 8 F CB 0.574 39.737 39.000 0.272 0.000 1.194 8 F HN 0.139 nan 8.300 nan 0.000 0.571 9 Q N 1.915 121.962 119.800 0.411 0.000 2.361 9 Q HA 0.101 4.442 4.340 0.001 0.000 0.276 9 Q C 0.975 177.079 176.000 0.174 0.000 1.022 9 Q CA 0.368 56.308 55.803 0.228 0.000 0.898 9 Q CB 1.364 30.214 28.738 0.187 0.000 1.246 9 Q HN 0.919 nan 8.270 nan 0.000 0.410 10 A N 4.684 127.569 122.820 0.109 0.000 1.903 10 A HA -0.274 4.047 4.320 0.001 0.000 0.219 10 A C 1.652 179.249 177.584 0.021 0.000 1.191 10 A CA 2.229 54.303 52.037 0.063 0.000 0.638 10 A CB -0.382 18.643 19.000 0.042 0.000 0.823 10 A HN 0.853 nan 8.150 nan 0.000 0.451 11 E N -0.195 120.013 120.200 0.015 0.000 2.153 11 E HA -0.094 4.257 4.350 0.001 0.000 0.194 11 E C 1.773 178.326 176.600 -0.079 0.000 0.988 11 E CA 1.013 57.399 56.400 -0.023 0.000 0.811 11 E CB -0.322 29.374 29.700 -0.006 0.000 0.746 11 E HN 0.746 nan 8.360 nan 0.000 0.466 12 I N 0.279 120.801 120.570 -0.080 0.000 2.252 12 I HA -0.239 3.931 4.170 0.001 0.000 0.245 12 I C 1.926 177.849 176.117 -0.324 0.000 1.102 12 I CA 1.242 62.398 61.300 -0.241 0.000 1.385 12 I CB -0.420 37.504 38.000 -0.127 0.000 1.064 12 I HN 0.103 nan 8.210 nan 0.000 0.414 13 T N 0.227 114.661 114.554 -0.199 0.000 2.788 13 T HA -0.221 4.129 4.350 0.001 0.000 0.268 13 T C 1.867 176.456 174.700 -0.184 0.000 1.044 13 T CA 1.320 63.295 62.100 -0.209 0.000 1.139 13 T CB -0.236 68.601 68.868 -0.051 0.000 0.867 13 T HN 0.400 nan 8.240 nan 0.000 0.454 14 Q N 0.118 119.838 119.800 -0.132 0.000 2.050 14 Q HA -0.037 4.303 4.340 0.001 0.000 0.202 14 Q C 2.354 178.273 176.000 -0.135 0.000 0.980 14 Q CA 1.104 56.840 55.803 -0.112 0.000 0.840 14 Q CB -0.361 28.329 28.738 -0.081 0.000 0.898 14 Q HN 0.316 nan 8.270 nan 0.000 0.424 15 L N 0.394 121.522 121.223 -0.160 0.000 2.012 15 L HA -0.190 4.151 4.340 0.001 0.000 0.210 15 L C 2.086 178.866 176.870 -0.149 0.000 1.073 15 L CA 1.789 56.546 54.840 -0.139 0.000 0.748 15 L CB -0.324 41.630 42.059 -0.176 0.000 0.891 15 L HN 0.265 nan 8.230 nan 0.000 0.431 16 M N -1.665 117.778 119.600 -0.262 0.000 2.117 16 M HA -0.206 4.275 4.480 0.001 0.000 0.262 16 M C 2.518 178.646 176.300 -0.287 0.000 1.065 16 M CA 1.914 57.013 55.300 -0.336 0.000 1.114 16 M CB -0.616 31.630 32.600 -0.590 0.000 1.361 16 M HN 0.432 nan 8.290 nan 0.000 0.408 17 S N 0.911 116.475 115.700 -0.227 0.000 2.359 17 S HA -0.159 4.312 4.470 0.001 0.000 0.224 17 S C 1.805 176.343 174.600 -0.103 0.000 1.035 17 S CA 1.280 59.385 58.200 -0.158 0.000 1.018 17 S CB -0.292 62.835 63.200 -0.122 0.000 0.876 17 S HN 0.360 nan 8.310 nan 0.000 0.448 18 L N 1.696 122.865 121.223 -0.091 0.000 2.012 18 L HA 0.000 4.341 4.340 0.001 0.000 0.210 18 L C 2.076 178.930 176.870 -0.026 0.000 1.073 18 L CA 1.880 56.683 54.840 -0.061 0.000 0.748 18 L CB -0.729 41.285 42.059 -0.076 0.000 0.891 18 L HN 0.449 nan 8.230 nan 0.000 0.431 19 I N -1.002 119.567 120.570 -0.002 0.000 2.286 19 I HA -0.265 3.906 4.170 0.001 0.000 0.245 19 I C 2.463 178.626 176.117 0.076 0.000 1.104 19 I CA 1.419 62.757 61.300 0.063 0.000 1.397 19 I CB -0.221 37.866 38.000 0.145 0.000 1.072 19 I HN 0.266 nan 8.210 nan 0.000 0.417 20 I N 1.000 121.590 120.570 0.033 0.000 2.756 20 I HA -0.229 3.941 4.170 0.001 0.000 0.262 20 I C 1.638 177.776 176.117 0.034 0.000 1.225 20 I CA 1.278 62.609 61.300 0.052 0.000 1.472 20 I CB -0.140 37.838 38.000 -0.036 0.000 1.094 20 I HN 0.322 nan 8.210 nan 0.000 0.454 21 N N -0.257 118.451 118.700 0.013 0.000 2.294 21 N HA 0.016 4.757 4.740 0.001 0.000 0.186 21 N C 0.744 176.273 175.510 0.032 0.000 1.107 21 N CA 0.158 53.217 53.050 0.014 0.000 0.884 21 N CB 0.183 38.665 38.487 -0.008 0.000 1.030 21 N HN 0.155 nan 8.380 nan 0.000 0.482 22 T N 0.987 115.568 114.554 0.044 0.000 2.937 22 T HA 0.074 4.424 4.350 0.001 0.000 0.316 22 T C 1.382 176.141 174.700 0.100 0.000 1.079 22 T CA -0.016 62.124 62.100 0.067 0.000 1.131 22 T CB 0.720 69.634 68.868 0.077 0.000 1.000 22 T HN 0.032 nan 8.240 nan 0.000 0.549 23 V N 3.828 123.803 119.914 0.102 0.000 3.421 23 V HA 0.348 4.469 4.120 0.001 0.000 0.316 23 V C 0.527 176.700 176.094 0.131 0.000 1.347 23 V CA -0.768 61.589 62.300 0.096 0.000 1.183 23 V CB -1.737 30.122 31.823 0.059 0.000 1.092 23 V HN 0.822 nan 8.190 nan 0.000 0.433 24 Y N 2.594 122.917 120.300 0.038 0.000 2.987 24 Y HA 0.054 4.604 4.550 0.001 0.000 0.339 24 Y C 1.816 177.750 175.900 0.057 0.000 1.272 24 Y CA 0.791 58.919 58.100 0.047 0.000 1.562 24 Y CB 1.120 39.614 38.460 0.057 0.000 1.253 24 Y HN 0.448 nan 8.280 nan 0.000 0.604 25 S N 2.091 117.525 115.700 -0.443 0.000 2.478 25 S HA -0.053 4.417 4.470 0.001 0.000 0.222 25 S C 0.824 175.212 174.600 -0.353 0.000 1.008 25 S CA 0.548 58.559 58.200 -0.315 0.000 0.928 25 S CB -0.128 62.946 63.200 -0.210 0.000 0.781 25 S HN 0.705 nan 8.310 nan 0.000 0.518 26 N N 1.704 119.948 118.700 -0.760 0.000 3.209 26 N HA 0.309 5.049 4.740 0.001 0.000 0.309 26 N C 0.607 176.169 175.510 0.087 0.000 1.384 26 N CA -0.228 52.656 53.050 -0.276 0.000 1.173 26 N CB -0.055 38.305 38.487 -0.212 0.000 1.460 26 N HN 0.349 nan 8.380 nan 0.000 0.534 27 K N 0.009 120.510 120.400 0.168 0.000 2.280 27 K HA -0.188 4.133 4.320 0.001 0.000 0.202 27 K C 1.329 178.112 176.600 0.306 0.000 1.047 27 K CA 1.150 57.613 56.287 0.294 0.000 0.942 27 K CB 0.135 32.772 32.500 0.228 0.000 0.739 27 K HN 0.613 nan 8.250 nan 0.000 0.457 28 E N 1.787 122.155 120.200 0.280 0.000 2.331 28 E HA -0.211 4.140 4.350 0.001 0.000 0.199 28 E C 1.754 178.328 176.600 -0.045 0.000 1.008 28 E CA 1.115 57.626 56.400 0.185 0.000 0.843 28 E CB -0.752 29.116 29.700 0.281 0.000 0.761 28 E HN 0.587 nan 8.360 nan 0.000 0.507 29 I N -0.431 120.144 120.570 0.010 0.000 2.700 29 I HA -0.156 4.015 4.170 0.001 0.000 0.261 29 I C 2.301 178.321 176.117 -0.162 0.000 1.219 29 I CA 0.725 61.934 61.300 -0.151 0.000 1.463 29 I CB -0.828 37.142 38.000 -0.049 0.000 1.092 29 I HN 0.085 nan 8.210 nan 0.000 0.452 30 F N 1.325 121.193 119.950 -0.136 0.000 2.171 30 F HA -0.129 4.399 4.527 0.001 0.000 0.300 30 F C 1.950 177.651 175.800 -0.165 0.000 1.090 30 F CA 1.145 59.046 58.000 -0.165 0.000 1.293 30 F CB -1.019 37.854 39.000 -0.212 0.000 1.013 30 F HN 0.090 nan 8.300 nan 0.000 0.486 31 L N 1.157 121.424 121.223 -1.593 0.000 2.093 31 L HA -0.053 4.288 4.340 0.001 0.000 0.208 31 L C 2.797 179.393 176.870 -0.457 0.000 1.085 31 L CA 1.643 55.810 54.840 -1.123 0.000 0.755 31 L CB -0.982 40.437 42.059 -1.067 0.000 0.904 31 L HN 0.315 nan 8.230 nan 0.000 0.435 32 R N -0.715 119.576 120.500 -0.348 0.000 2.081 32 R HA -0.163 4.178 4.340 0.001 0.000 0.235 32 R C 1.997 178.218 176.300 -0.132 0.000 1.131 32 R CA 1.536 57.532 56.100 -0.173 0.000 0.960 32 R CB -0.114 30.081 30.300 -0.174 0.000 0.856 32 R HN 0.364 nan 8.270 nan 0.000 0.436 33 E N 0.853 120.966 120.200 -0.145 0.000 2.077 33 E HA -0.170 4.181 4.350 0.001 0.000 0.193 33 E C 2.143 178.698 176.600 -0.076 0.000 0.989 33 E CA 1.089 57.434 56.400 -0.091 0.000 0.800 33 E CB -0.219 29.434 29.700 -0.078 0.000 0.746 33 E HN 0.438 nan 8.360 nan 0.000 0.452 34 L N 0.342 121.506 121.223 -0.098 0.000 2.109 34 L HA -0.063 4.278 4.340 0.001 0.000 0.207 34 L C 2.559 179.393 176.870 -0.060 0.000 1.086 34 L CA 0.707 55.508 54.840 -0.064 0.000 0.760 34 L CB -0.404 41.621 42.059 -0.057 0.000 0.910 34 L HN 0.065 nan 8.230 nan 0.000 0.437 35 I N -0.598 119.925 120.570 -0.078 0.000 2.315 35 I HA -0.282 3.888 4.170 0.001 0.000 0.248 35 I C 2.872 178.975 176.117 -0.022 0.000 1.117 35 I CA 1.272 62.544 61.300 -0.046 0.000 1.404 35 I CB -0.232 37.742 38.000 -0.044 0.000 1.071 35 I HN 0.243 nan 8.210 nan 0.000 0.419 36 S N 1.300 116.984 115.700 -0.025 0.000 2.368 36 S HA -0.193 4.278 4.470 0.001 0.000 0.225 36 S C 1.853 176.442 174.600 -0.018 0.000 1.030 36 S CA 1.798 59.994 58.200 -0.007 0.000 0.999 36 S CB -0.261 62.930 63.200 -0.014 0.000 0.844 36 S HN 0.403 nan 8.310 nan 0.000 0.459 37 N N 1.771 120.450 118.700 -0.035 0.000 2.166 37 N HA 0.057 4.797 4.740 0.001 0.000 0.186 37 N C 1.869 177.337 175.510 -0.070 0.000 1.019 37 N CA 1.311 54.331 53.050 -0.050 0.000 0.856 37 N CB -0.909 37.553 38.487 -0.041 0.000 0.993 37 N HN 0.531 nan 8.380 nan 0.000 0.426 38 A N 0.139 122.918 122.820 -0.069 0.000 1.877 38 A HA -0.124 4.197 4.320 0.001 0.000 0.216 38 A C 2.445 179.948 177.584 -0.135 0.000 1.186 38 A CA 1.940 53.912 52.037 -0.108 0.000 0.620 38 A CB -1.038 17.907 19.000 -0.092 0.000 0.822 38 A HN 0.313 nan 8.150 nan 0.000 0.443 39 S N -0.277 115.391 115.700 -0.054 0.000 2.370 39 S HA -0.204 4.266 4.470 0.001 0.000 0.226 39 S C 1.662 176.265 174.600 0.005 0.000 1.033 39 S CA 1.815 60.031 58.200 0.026 0.000 1.011 39 S CB -0.559 62.737 63.200 0.160 0.000 0.852 39 S HN 0.561 nan 8.310 nan 0.000 0.457 40 D N 1.231 121.620 120.400 -0.018 0.000 2.144 40 D HA 0.015 4.656 4.640 0.001 0.000 0.199 40 D C 2.164 178.422 176.300 -0.071 0.000 0.984 40 D CA 1.269 55.251 54.000 -0.029 0.000 0.834 40 D CB -0.595 40.179 40.800 -0.044 0.000 0.955 40 D HN 0.504 nan 8.370 nan 0.000 0.465 41 A N 0.321 123.072 122.820 -0.115 0.000 1.969 41 A HA -0.062 4.259 4.320 0.001 0.000 0.218 41 A C 2.327 179.807 177.584 -0.174 0.000 1.169 41 A CA 0.680 52.634 52.037 -0.140 0.000 0.635 41 A CB -0.562 18.343 19.000 -0.157 0.000 0.810 41 A HN 0.191 nan 8.150 nan 0.000 0.445 42 L N -0.683 120.377 121.223 -0.271 0.000 2.109 42 L HA -0.129 4.212 4.340 0.001 0.000 0.207 42 L C 1.971 178.740 176.870 -0.169 0.000 1.086 42 L CA 1.080 55.668 54.840 -0.421 0.000 0.760 42 L CB -0.464 40.941 42.059 -1.089 0.000 0.910 42 L HN 0.255 nan 8.230 nan 0.000 0.437 43 D N 0.057 120.448 120.400 -0.014 0.000 2.097 43 D HA -0.160 4.481 4.640 0.001 0.000 0.195 43 D C 2.193 178.542 176.300 0.083 0.000 0.989 43 D CA 0.978 55.055 54.000 0.128 0.000 0.827 43 D CB -0.040 40.827 40.800 0.111 0.000 0.966 43 D HN 0.107 nan 8.370 nan 0.000 0.456 44 K N 0.593 120.998 120.400 0.009 0.000 2.009 44 K HA -0.142 4.178 4.320 0.001 0.000 0.210 44 K C 2.239 178.865 176.600 0.043 0.000 1.049 44 K CA 0.442 56.733 56.287 0.007 0.000 0.929 44 K CB -0.803 31.669 32.500 -0.046 0.000 0.714 44 K HN 0.191 nan 8.250 nan 0.000 0.440 45 I N 1.389 121.956 120.570 -0.005 0.000 2.394 45 I HA -0.205 3.966 4.170 0.001 0.000 0.251 45 I C 2.554 178.690 176.117 0.032 0.000 1.136 45 I CA 1.200 62.498 61.300 -0.003 0.000 1.425 45 I CB -0.194 37.775 38.000 -0.053 0.000 1.079 45 I HN 0.090 nan 8.210 nan 0.000 0.425 46 R N -1.044 119.489 120.500 0.056 0.000 2.075 46 R HA -0.242 4.099 4.340 0.001 0.000 0.232 46 R C 2.451 178.808 176.300 0.095 0.000 1.126 46 R CA 1.717 57.866 56.100 0.082 0.000 0.963 46 R CB -0.646 29.736 30.300 0.137 0.000 0.858 46 R HN 0.437 nan 8.270 nan 0.000 0.435 47 Y N 1.302 121.610 120.300 0.013 0.000 2.242 47 Y HA -0.166 4.385 4.550 0.001 0.000 0.291 47 Y C 2.158 178.056 175.900 -0.002 0.000 1.137 47 Y CA 1.955 60.059 58.100 0.007 0.000 1.181 47 Y CB -0.035 38.427 38.460 0.003 0.000 0.989 47 Y HN 0.004 nan 8.280 nan 0.000 0.527 48 K N -0.599 119.926 120.400 0.208 0.000 2.097 48 K HA -0.123 4.198 4.320 0.001 0.000 0.205 48 K C 1.984 178.594 176.600 0.017 0.000 1.050 48 K CA 1.533 57.891 56.287 0.119 0.000 0.938 48 K CB -0.218 32.334 32.500 0.085 0.000 0.718 48 K HN 0.220 nan 8.250 nan 0.000 0.442 49 S N 1.242 116.945 115.700 0.004 0.000 2.507 49 S HA -0.007 4.464 4.470 0.001 0.000 0.235 49 S C 1.595 176.165 174.600 -0.050 0.000 0.988 49 S CA 0.481 58.671 58.200 -0.016 0.000 0.944 49 S CB -0.131 63.067 63.200 -0.004 0.000 0.762 49 S HN 0.274 nan 8.310 nan 0.000 0.526 50 L N 0.638 121.797 121.223 -0.106 0.000 2.083 50 L HA -0.072 4.269 4.340 0.001 0.000 0.209 50 L C 1.728 178.531 176.870 -0.111 0.000 1.083 50 L CA 1.000 55.749 54.840 -0.150 0.000 0.752 50 L CB -0.255 41.619 42.059 -0.310 0.000 0.899 50 L HN 0.227 nan 8.230 nan 0.000 0.433 51 S N -2.377 113.267 115.700 -0.092 0.000 2.578 51 S HA 0.088 4.559 4.470 0.001 0.000 0.231 51 S C -0.045 174.537 174.600 -0.031 0.000 0.994 51 S CA -0.192 57.974 58.200 -0.057 0.000 0.956 51 S CB 0.387 63.556 63.200 -0.051 0.000 0.870 51 S HN 0.246 nan 8.310 nan 0.000 0.494 52 D N 0.819 121.203 120.400 -0.026 0.000 2.934 52 D HA 0.266 4.907 4.640 0.001 0.000 0.249 52 D C -2.545 173.748 176.300 -0.011 0.000 1.293 52 D CA -1.563 52.429 54.000 -0.013 0.000 0.812 52 D CB 1.039 41.836 40.800 -0.005 0.000 1.439 52 D HN -0.125 nan 8.370 nan 0.000 0.555 53 P HA -0.158 nan 4.420 nan 0.000 0.217 53 P C 1.462 178.761 177.300 -0.002 0.000 1.148 53 P CA 1.909 65.004 63.100 -0.009 0.000 0.828 53 P CB 0.324 32.019 31.700 -0.009 0.000 0.783 54 K N 0.091 120.490 120.400 -0.002 0.000 2.281 54 K HA -0.219 4.102 4.320 0.001 0.000 0.203 54 K C 2.009 178.610 176.600 0.002 0.000 1.046 54 K CA 1.397 57.685 56.287 0.002 0.000 0.938 54 K CB -1.603 30.898 32.500 0.002 0.000 0.737 54 K HN 0.208 nan 8.250 nan 0.000 0.458 55 Q N -0.140 119.660 119.800 0.001 0.000 2.181 55 Q HA -0.043 4.298 4.340 0.001 0.000 0.205 55 Q C 2.110 178.109 176.000 -0.001 0.000 0.980 55 Q CA 1.352 57.154 55.803 -0.000 0.000 0.862 55 Q CB -0.218 28.520 28.738 -0.000 0.000 0.905 55 Q HN 0.681 nan 8.270 nan 0.000 0.429 56 L N 0.118 121.342 121.223 0.002 0.000 2.313 56 L HA -0.078 4.263 4.340 0.001 0.000 0.214 56 L C 2.037 178.914 176.870 0.012 0.000 1.119 56 L CA 0.413 55.256 54.840 0.005 0.000 0.809 56 L CB -0.230 41.835 42.059 0.011 0.000 0.933 56 L HN 0.189 nan 8.230 nan 0.000 0.449 57 E N 0.073 120.280 120.200 0.011 0.000 2.209 57 E HA -0.220 4.131 4.350 0.001 0.000 0.196 57 E C 2.028 178.639 176.600 0.018 0.000 0.993 57 E CA 1.831 58.240 56.400 0.015 0.000 0.819 57 E CB -0.069 29.638 29.700 0.011 0.000 0.745 57 E HN 0.590 nan 8.360 nan 0.000 0.477 58 T N -1.058 113.505 114.554 0.014 0.000 2.929 58 T HA -0.158 4.192 4.350 0.001 0.000 0.271 58 T C 0.818 175.534 174.700 0.026 0.000 1.085 58 T CA 1.165 63.275 62.100 0.017 0.000 1.125 58 T CB 0.120 68.994 68.868 0.010 0.000 0.874 58 T HN -0.017 nan 8.240 nan 0.000 0.494 59 E N 0.532 120.749 120.200 0.029 0.000 2.683 59 E HA 0.305 4.656 4.350 0.001 0.000 0.389 59 E C -2.678 173.957 176.600 0.058 0.000 1.040 59 E CA -1.496 54.937 56.400 0.055 0.000 0.739 59 E CB 0.817 30.548 29.700 0.052 0.000 1.597 59 E HN -0.055 nan 8.360 nan 0.000 0.381 60 P HA -0.088 nan 4.420 nan 0.000 0.216 60 P C -0.370 176.985 177.300 0.092 0.000 1.150 60 P CA 1.033 64.171 63.100 0.062 0.000 0.843 60 P CB 0.235 31.967 31.700 0.053 0.000 0.787 61 D N 0.086 120.576 120.400 0.150 0.000 2.312 61 D HA 0.149 4.790 4.640 0.001 0.000 0.252 61 D C 0.196 176.658 176.300 0.269 0.000 1.150 61 D CA 0.157 54.298 54.000 0.234 0.000 0.870 61 D CB 0.697 41.664 40.800 0.279 0.000 1.153 61 D HN 0.076 nan 8.370 nan 0.000 0.457 62 L N 4.151 125.495 121.223 0.202 0.000 2.262 62 L HA 0.441 4.781 4.340 0.001 0.000 0.288 62 L C -0.344 176.618 176.870 0.153 0.000 1.035 62 L CA -0.729 54.134 54.840 0.038 0.000 0.820 62 L CB -0.181 41.924 42.059 0.077 0.000 1.204 62 L HN 0.311 nan 8.230 nan 0.000 0.424 63 F N 2.092 122.021 119.950 -0.035 0.000 2.711 63 F HA 0.746 5.274 4.527 0.001 0.000 0.313 63 F C -1.212 174.566 175.800 -0.038 0.000 1.141 63 F CA -1.274 56.730 58.000 0.007 0.000 0.941 63 F CB 1.328 40.339 39.000 0.019 0.000 1.349 63 F HN 0.038 nan 8.300 nan 0.000 0.464 64 I N 2.048 122.735 120.570 0.194 0.000 2.436 64 I HA 0.546 4.717 4.170 0.001 0.000 0.289 64 I C -0.784 175.488 176.117 0.257 0.000 1.010 64 I CA -0.694 60.665 61.300 0.099 0.000 1.098 64 I CB 2.176 40.210 38.000 0.058 0.000 1.266 64 I HN 0.715 nan 8.210 nan 0.000 0.434 65 R N 6.587 127.236 120.500 0.249 0.000 2.561 65 R HA 0.623 4.964 4.340 0.001 0.000 0.297 65 R C -1.601 174.765 176.300 0.109 0.000 0.969 65 R CA -0.667 55.557 56.100 0.206 0.000 0.879 65 R CB 1.652 32.118 30.300 0.277 0.000 1.178 65 R HN 0.464 nan 8.270 nan 0.000 0.445 66 I N 3.680 124.293 120.570 0.072 0.000 2.362 66 I HA 0.292 4.463 4.170 0.001 0.000 0.289 66 I C -0.472 175.670 176.117 0.042 0.000 0.994 66 I CA -0.468 60.863 61.300 0.051 0.000 1.158 66 I CB 1.741 39.767 38.000 0.043 0.000 1.315 66 I HN 0.605 nan 8.210 nan 0.000 0.451 67 T N 7.866 122.441 114.554 0.035 0.000 2.892 67 T HA 0.363 4.714 4.350 0.001 0.000 0.311 67 T C -2.586 172.123 174.700 0.015 0.000 1.033 67 T CA -1.237 60.877 62.100 0.022 0.000 0.991 67 T CB 1.798 70.677 68.868 0.017 0.000 0.981 67 T HN 0.343 nan 8.240 nan 0.000 0.457 68 P HA 0.370 nan 4.420 nan 0.000 0.285 68 P C -0.867 176.433 177.300 0.000 0.000 1.259 68 P CA -0.734 62.377 63.100 0.018 0.000 0.794 68 P CB 1.134 32.854 31.700 0.035 0.000 0.940 69 K N 4.370 124.760 120.400 -0.016 0.000 2.679 69 K HA 0.261 4.582 4.320 0.001 0.000 0.188 69 K C -2.073 174.519 176.600 -0.015 0.000 1.055 69 K CA -1.785 54.489 56.287 -0.020 0.000 1.006 69 K CB 1.232 33.706 32.500 -0.042 0.000 1.317 69 K HN 0.192 nan 8.250 nan 0.000 0.584 70 P HA -0.271 nan 4.420 nan 0.000 0.217 70 P C 0.547 177.852 177.300 0.010 0.000 1.162 70 P CA 1.555 64.659 63.100 0.006 0.000 0.901 70 P CB 0.323 32.028 31.700 0.008 0.000 0.793 71 E N -0.336 119.870 120.200 0.010 0.000 2.114 71 E HA -0.237 4.114 4.350 0.001 0.000 0.199 71 E C 1.849 178.465 176.600 0.026 0.000 1.008 71 E CA 1.471 57.882 56.400 0.017 0.000 0.810 71 E CB -0.992 28.718 29.700 0.017 0.000 0.739 71 E HN 0.494 nan 8.360 nan 0.000 0.456 72 Q N -0.081 119.731 119.800 0.019 0.000 2.319 72 Q HA 0.174 4.514 4.340 0.001 0.000 0.202 72 Q C -0.369 175.651 176.000 0.032 0.000 0.896 72 Q CA -0.078 55.746 55.803 0.035 0.000 0.942 72 Q CB 0.303 29.049 28.738 0.012 0.000 1.083 72 Q HN 0.101 nan 8.270 nan 0.000 0.510 73 K N 0.050 120.459 120.400 0.015 0.000 3.096 73 K HA -0.154 4.167 4.320 0.001 0.000 0.266 73 K C -1.166 175.413 176.600 -0.034 0.000 1.043 73 K CA 0.093 56.391 56.287 0.018 0.000 0.758 73 K CB -1.666 30.869 32.500 0.059 0.000 1.260 73 K HN 0.019 nan 8.250 nan 0.000 0.481 74 V N 0.944 120.797 119.914 -0.101 0.000 2.769 74 V HA 0.603 4.724 4.120 0.001 0.000 0.312 74 V C -0.681 175.337 176.094 -0.127 0.000 1.061 74 V CA -0.980 61.184 62.300 -0.226 0.000 0.931 74 V CB 1.938 33.522 31.823 -0.398 0.000 1.010 74 V HN 0.234 nan 8.190 nan 0.000 0.433 75 L N 3.881 125.030 121.223 -0.122 0.000 2.376 75 L HA 0.625 4.966 4.340 0.001 0.000 0.275 75 L C -0.453 176.389 176.870 -0.047 0.000 0.987 75 L CA 0.111 54.931 54.840 -0.033 0.000 0.828 75 L CB 1.841 43.927 42.059 0.045 0.000 1.249 75 L HN 0.699 nan 8.230 nan 0.000 0.409 76 E N 4.967 125.154 120.200 -0.023 0.000 2.179 76 E HA 0.527 4.878 4.350 0.001 0.000 0.275 76 E C -1.221 175.391 176.600 0.021 0.000 0.945 76 E CA -0.635 55.757 56.400 -0.012 0.000 0.792 76 E CB 2.317 32.010 29.700 -0.013 0.000 1.125 76 E HN 0.436 nan 8.360 nan 0.000 0.397 77 I N 2.916 123.499 120.570 0.022 0.000 2.420 77 I HA 0.267 4.438 4.170 0.001 0.000 0.282 77 I C -0.151 175.976 176.117 0.017 0.000 1.019 77 I CA -0.234 61.080 61.300 0.023 0.000 1.130 77 I CB 1.207 39.214 38.000 0.013 0.000 1.262 77 I HN 0.272 nan 8.210 nan 0.000 0.454 78 R N 4.595 125.115 120.500 0.034 0.000 2.668 78 R HA 0.727 5.068 4.340 0.001 0.000 0.279 78 R C -1.479 174.790 176.300 -0.052 0.000 0.976 78 R CA -0.519 55.593 56.100 0.020 0.000 0.978 78 R CB 1.495 31.854 30.300 0.098 0.000 1.133 78 R HN 0.755 nan 8.270 nan 0.000 0.484 79 D N -0.147 120.148 120.400 -0.174 0.000 2.661 79 D HA 0.153 4.794 4.640 0.001 0.000 0.228 79 D C -1.015 174.992 176.300 -0.489 0.000 1.183 79 D CA -0.823 52.960 54.000 -0.362 0.000 0.844 79 D CB 1.995 42.633 40.800 -0.269 0.000 1.555 79 D HN 0.355 nan 8.370 nan 0.000 0.453 80 S N -0.185 115.072 115.700 -0.739 0.000 2.481 80 S HA 0.539 5.010 4.470 0.001 0.000 0.243 80 S C 0.826 175.209 174.600 -0.362 0.000 1.152 80 S CA -0.593 57.271 58.200 -0.561 0.000 1.168 80 S CB -0.080 62.683 63.200 -0.727 0.000 0.835 80 S HN 0.691 nan 8.310 nan 0.000 0.474 81 G N 1.136 109.750 108.800 -0.310 0.000 2.489 81 G HA2 0.427 4.387 3.960 0.001 0.000 0.271 81 G HA3 0.427 4.387 3.960 0.001 0.000 0.271 81 G C 0.732 175.536 174.900 -0.160 0.000 1.427 81 G CA -0.695 44.260 45.100 -0.242 0.000 1.057 81 G HN 0.440 nan 8.290 nan 0.000 0.532 82 I N -0.225 120.269 120.570 -0.127 0.000 2.567 82 I HA 0.139 4.310 4.170 0.001 0.000 0.257 82 I C 1.416 177.483 176.117 -0.084 0.000 1.184 82 I CA 1.516 62.762 61.300 -0.089 0.000 1.451 82 I CB -0.513 37.443 38.000 -0.075 0.000 1.089 82 I HN 0.945 nan 8.210 nan 0.000 0.441 83 G N 0.955 109.695 108.800 -0.101 0.000 2.782 83 G HA2 -0.261 3.700 3.960 0.001 0.000 0.228 83 G HA3 -0.261 3.700 3.960 0.001 0.000 0.228 83 G C -0.506 174.339 174.900 -0.092 0.000 1.372 83 G CA -0.131 44.917 45.100 -0.087 0.000 0.862 83 G HN 0.270 nan 8.290 nan 0.000 0.547 84 M N 0.968 120.519 119.600 -0.083 0.000 2.326 84 M HA 0.452 4.932 4.480 0.001 0.000 0.292 84 M C 0.693 176.953 176.300 -0.066 0.000 1.081 84 M CA -0.373 54.865 55.300 -0.103 0.000 0.919 84 M CB 2.582 35.083 32.600 -0.166 0.000 1.634 84 M HN 1.091 nan 8.290 nan 0.000 0.451 85 T N -1.772 112.735 114.554 -0.078 0.000 2.732 85 T HA 0.261 4.611 4.350 0.001 0.000 0.287 85 T C 0.993 175.588 174.700 -0.175 0.000 0.993 85 T CA -0.551 61.503 62.100 -0.077 0.000 0.966 85 T CB 1.235 70.057 68.868 -0.076 0.000 1.047 85 T HN 0.838 nan 8.240 nan 0.000 0.527 86 K N 0.132 120.327 120.400 -0.342 0.000 2.063 86 K HA -0.114 4.207 4.320 0.001 0.000 0.208 86 K C 2.430 178.843 176.600 -0.312 0.000 1.048 86 K CA 1.321 57.262 56.287 -0.576 0.000 0.928 86 K CB -0.890 31.000 32.500 -1.017 0.000 0.713 86 K HN 0.704 nan 8.250 nan 0.000 0.442 87 A N 1.303 123.990 122.820 -0.222 0.000 1.933 87 A HA -0.179 4.142 4.320 0.001 0.000 0.218 87 A C 1.819 179.312 177.584 -0.152 0.000 1.175 87 A CA 1.670 53.613 52.037 -0.157 0.000 0.628 87 A CB -0.416 18.521 19.000 -0.104 0.000 0.814 87 A HN 0.495 nan 8.150 nan 0.000 0.444 88 E N -0.182 119.926 120.200 -0.154 0.000 2.106 88 E HA -0.105 4.246 4.350 0.001 0.000 0.192 88 E C 1.936 178.404 176.600 -0.219 0.000 0.984 88 E CA 0.957 57.258 56.400 -0.164 0.000 0.806 88 E CB -0.274 29.334 29.700 -0.153 0.000 0.750 88 E HN 0.618 nan 8.360 nan 0.000 0.458 89 L N 0.853 121.940 121.223 -0.226 0.000 2.046 89 L HA -0.205 4.136 4.340 0.001 0.000 0.208 89 L C 2.386 179.118 176.870 -0.229 0.000 1.077 89 L CA 0.610 55.282 54.840 -0.280 0.000 0.747 89 L CB -0.354 41.631 42.059 -0.123 0.000 0.896 89 L HN 0.199 nan 8.230 nan 0.000 0.432 90 I N -0.078 120.392 120.570 -0.165 0.000 2.113 90 I HA -0.197 3.974 4.170 0.001 0.000 0.238 90 I C 1.036 177.097 176.117 -0.094 0.000 1.070 90 I CA 1.299 62.502 61.300 -0.162 0.000 1.332 90 I CB -1.213 36.574 38.000 -0.354 0.000 1.044 90 I HN 0.319 nan 8.210 nan 0.000 0.402 100 G N 0.124 109.001 108.800 0.128 0.000 2.818 100 G HA2 0.186 4.147 3.960 0.001 0.000 0.170 100 G HA3 0.186 4.147 3.960 0.001 0.000 0.170 100 G C 0.978 176.015 174.900 0.229 0.000 1.345 100 G CA 1.148 46.374 45.100 0.209 0.000 0.861 100 G HN 0.472 nan 8.290 nan 0.000 0.936 101 T N 1.138 115.774 114.554 0.137 0.000 2.622 101 T HA -0.114 4.237 4.350 0.001 0.000 0.266 101 T C 2.184 176.929 174.700 0.075 0.000 1.047 101 T CA 1.714 63.871 62.100 0.096 0.000 1.159 101 T CB -0.101 68.778 68.868 0.017 0.000 0.863 101 T HN 0.258 nan 8.240 nan 0.000 0.422 102 K N 0.713 121.145 120.400 0.054 0.000 2.057 102 K HA -0.009 4.312 4.320 0.001 0.000 0.207 102 K C 2.508 179.114 176.600 0.011 0.000 1.049 102 K CA 1.168 57.467 56.287 0.019 0.000 0.931 102 K CB -0.320 32.196 32.500 0.026 0.000 0.714 102 K HN 0.285 nan 8.250 nan 0.000 0.440 103 A N 0.345 123.217 122.820 0.087 0.000 1.933 103 A HA -0.167 4.153 4.320 0.001 0.000 0.218 103 A C 1.960 179.479 177.584 -0.109 0.000 1.175 103 A CA 1.250 53.364 52.037 0.128 0.000 0.628 103 A CB -0.686 18.525 19.000 0.351 0.000 0.814 103 A HN 0.487 nan 8.150 nan 0.000 0.444 104 F N 0.237 119.900 119.950 -0.478 0.000 2.163 104 F HA -0.070 4.457 4.527 0.001 0.000 0.297 104 F C 2.211 177.698 175.800 -0.522 0.000 1.094 104 F CA 1.667 59.045 58.000 -1.036 0.000 1.290 104 F CB -0.353 38.206 39.000 -0.736 0.000 1.017 104 F HN 0.135 nan 8.300 nan 0.000 0.483 105 M N -0.085 119.250 119.600 -0.441 0.000 2.159 105 M HA -0.200 4.281 4.480 0.001 0.000 0.263 105 M C 2.016 178.099 176.300 -0.362 0.000 1.063 105 M CA 1.827 56.863 55.300 -0.439 0.000 1.110 105 M CB -0.589 31.884 32.600 -0.211 0.000 1.374 105 M HN 0.181 nan 8.290 nan 0.000 0.411 106 E N 0.482 120.531 120.200 -0.251 0.000 2.072 106 E HA -0.137 4.214 4.350 0.001 0.000 0.191 106 E C 2.109 178.594 176.600 -0.193 0.000 0.985 106 E CA 1.219 57.520 56.400 -0.166 0.000 0.801 106 E CB -0.137 29.516 29.700 -0.079 0.000 0.750 106 E HN 0.498 nan 8.360 nan 0.000 0.452 107 A N 1.112 123.768 122.820 -0.274 0.000 1.902 107 A HA -0.162 4.159 4.320 0.001 0.000 0.217 107 A C 2.170 179.583 177.584 -0.285 0.000 1.181 107 A CA 0.998 52.901 52.037 -0.223 0.000 0.623 107 A CB -0.607 18.240 19.000 -0.256 0.000 0.818 107 A HN 0.142 nan 8.150 nan 0.000 0.443 108 L N -0.444 120.479 121.223 -0.500 0.000 2.046 108 L HA -0.185 4.155 4.340 0.001 0.000 0.208 108 L C 2.874 179.598 176.870 -0.244 0.000 1.077 108 L CA 1.581 56.157 54.840 -0.440 0.000 0.747 108 L CB -0.483 41.202 42.059 -0.623 0.000 0.896 108 L HN 0.346 nan 8.230 nan 0.000 0.432 109 S N -0.091 115.479 115.700 -0.217 0.000 2.383 109 S HA -0.181 4.289 4.470 0.001 0.000 0.229 109 S C 1.989 176.533 174.600 -0.092 0.000 1.030 109 S CA 1.285 59.404 58.200 -0.134 0.000 1.002 109 S CB -0.271 62.860 63.200 -0.115 0.000 0.829 109 S HN 0.518 nan 8.310 nan 0.000 0.467 110 A N 0.022 122.788 122.820 -0.090 0.000 2.206 110 A HA 0.454 4.775 4.320 0.001 0.000 0.211 110 A C 1.675 179.237 177.584 -0.037 0.000 1.158 110 A CA 1.108 53.115 52.037 -0.050 0.000 0.761 110 A CB -0.513 18.467 19.000 -0.034 0.000 0.801 110 A HN 0.855 nan 8.150 nan 0.000 0.473 111 G N -2.522 106.245 108.800 -0.055 0.000 2.205 111 G HA2 0.203 4.164 3.960 0.001 0.000 0.180 111 G HA3 0.203 4.164 3.960 0.001 0.000 0.180 111 G C 0.439 175.330 174.900 -0.015 0.000 1.004 111 G CA 0.049 45.133 45.100 -0.027 0.000 0.670 111 G HN 1.456 nan 8.290 nan 0.000 0.496 112 A N 0.405 123.202 122.820 -0.038 0.000 2.520 112 A HA 0.426 4.747 4.320 0.001 0.000 0.235 112 A C 0.505 178.091 177.584 0.002 0.000 1.065 112 A CA 0.829 52.866 52.037 0.001 0.000 0.764 112 A CB 0.224 19.218 19.000 -0.009 0.000 1.002 112 A HN 0.425 nan 8.150 nan 0.000 0.502 113 D N 1.551 121.995 120.400 0.072 0.000 2.350 113 D HA 0.154 4.795 4.640 0.001 0.000 0.249 113 D C 1.249 177.570 176.300 0.034 0.000 1.119 113 D CA -0.303 53.752 54.000 0.092 0.000 0.886 113 D CB 1.236 42.133 40.800 0.163 0.000 1.195 113 D HN 0.177 nan 8.370 nan 0.000 0.437 114 V N 3.426 123.224 119.914 -0.193 0.000 2.546 114 V HA -0.295 3.825 4.120 0.001 0.000 0.254 114 V C 2.432 178.487 176.094 -0.064 0.000 1.076 114 V CA 2.206 64.360 62.300 -0.244 0.000 1.087 114 V CB -0.782 30.491 31.823 -0.918 0.000 0.674 114 V HN 0.695 nan 8.190 nan 0.000 0.470 115 S N -0.859 114.821 115.700 -0.033 0.000 2.500 115 S HA -0.113 4.358 4.470 0.001 0.000 0.239 115 S C 1.670 176.316 174.600 0.077 0.000 0.989 115 S CA 1.207 59.436 58.200 0.048 0.000 0.951 115 S CB -0.512 62.758 63.200 0.116 0.000 0.759 115 S HN 0.597 nan 8.310 nan 0.000 0.523 116 M N 0.570 120.273 119.600 0.171 0.000 2.595 116 M HA 0.263 4.743 4.480 0.001 0.000 0.248 116 M C 1.864 178.277 176.300 0.188 0.000 1.119 116 M CA 0.299 55.748 55.300 0.247 0.000 1.079 116 M CB -0.403 32.448 32.600 0.419 0.000 1.472 116 M HN 0.386 nan 8.290 nan 0.000 0.501 117 I N 0.527 121.021 120.570 -0.125 0.000 2.185 117 I HA -0.286 3.885 4.170 0.001 0.000 0.246 117 I C 2.102 178.041 176.117 -0.297 0.000 1.088 117 I CA 1.822 62.658 61.300 -0.773 0.000 1.347 117 I CB -0.213 37.358 38.000 -0.716 0.000 1.041 117 I HN 0.327 nan 8.210 nan 0.000 0.415 118 G N -0.548 108.182 108.800 -0.116 0.000 2.432 118 G HA2 -0.250 3.711 3.960 0.001 0.000 0.219 118 G HA3 -0.250 3.711 3.960 0.001 0.000 0.219 118 G C 1.464 176.349 174.900 -0.026 0.000 1.135 118 G CA 0.460 45.526 45.100 -0.057 0.000 0.767 118 G HN 0.524 nan 8.290 nan 0.000 0.550 119 Q N -0.897 118.904 119.800 0.003 0.000 2.364 119 Q HA 0.062 4.402 4.340 0.001 0.000 0.207 119 Q C 1.280 177.165 176.000 -0.191 0.000 0.970 119 Q CA 0.473 56.230 55.803 -0.078 0.000 0.888 119 Q CB -0.051 28.636 28.738 -0.085 0.000 0.951 119 Q HN 0.587 nan 8.270 nan 0.000 0.469 120 F N -0.855 119.046 119.950 -0.081 0.000 2.693 120 F HA 0.248 4.776 4.527 0.001 0.000 0.303 120 F C 1.417 177.184 175.800 -0.055 0.000 1.097 120 F CA 0.430 58.401 58.000 -0.048 0.000 1.330 120 F CB 0.767 39.747 39.000 -0.034 0.000 1.067 120 F HN 0.085 nan 8.300 nan 0.000 0.565 121 G N 0.613 109.442 108.800 0.049 0.000 2.148 121 G HA2 -0.283 3.678 3.960 0.001 0.000 0.254 121 G HA3 -0.283 3.678 3.960 0.001 0.000 0.254 121 G C 0.575 175.509 174.900 0.057 0.000 0.981 121 G CA 0.557 45.675 45.100 0.030 0.000 0.670 121 G HN 0.627 nan 8.290 nan 0.000 0.528 122 V N -2.782 117.161 119.914 0.049 0.000 2.991 122 V HA 0.701 4.822 4.120 0.001 0.000 0.355 122 V C 1.854 178.015 176.094 0.112 0.000 1.384 122 V CA 0.931 63.322 62.300 0.151 0.000 1.171 122 V CB 0.050 31.988 31.823 0.192 0.000 1.190 122 V HN 0.818 nan 8.190 nan 0.000 0.540 123 G N 0.765 109.566 108.800 0.000 0.000 2.479 123 G HA2 -0.297 3.664 3.960 0.001 0.000 0.220 123 G HA3 -0.297 3.664 3.960 0.001 0.000 0.220 123 G C 1.118 176.012 174.900 -0.011 0.000 1.115 123 G CA 1.276 46.355 45.100 -0.035 0.000 0.757 123 G HN 0.644 nan 8.290 nan 0.000 0.560 124 F N 1.029 120.867 119.950 -0.188 0.000 2.120 124 F HA -0.180 4.348 4.527 0.001 0.000 0.300 124 F C 2.199 177.793 175.800 -0.343 0.000 1.095 124 F CA 1.282 59.081 58.000 -0.335 0.000 1.249 124 F CB -0.255 38.413 39.000 -0.553 0.000 0.995 124 F HN 0.223 nan 8.300 nan 0.000 0.480 125 Y N 0.611 120.917 120.300 0.010 0.000 2.639 125 Y HA -0.103 4.448 4.550 0.001 0.000 0.297 125 Y C 2.740 178.633 175.900 -0.012 0.000 1.151 125 Y CA 0.879 58.989 58.100 0.017 0.000 1.335 125 Y CB -1.235 37.349 38.460 0.208 0.000 0.994 125 Y HN 0.239 nan 8.280 nan 0.000 0.548 126 S N 0.260 115.964 115.700 0.007 0.000 2.507 126 S HA -0.148 4.323 4.470 0.001 0.000 0.235 126 S C 1.774 176.349 174.600 -0.043 0.000 0.988 126 S CA 0.971 59.186 58.200 0.025 0.000 0.944 126 S CB -0.989 62.219 63.200 0.014 0.000 0.762 126 S HN 0.556 nan 8.310 nan 0.000 0.526 127 L N -2.237 118.833 121.223 -0.255 0.000 2.265 127 L HA 0.311 4.652 4.340 0.001 0.000 0.215 127 L C 1.673 178.278 176.870 -0.442 0.000 1.117 127 L CA 1.265 55.860 54.840 -0.409 0.000 0.782 127 L CB -1.400 40.266 42.059 -0.655 0.000 0.914 127 L HN 0.110 nan 8.230 nan 0.000 0.441 128 F N 0.006 119.882 119.950 -0.124 0.000 2.771 128 F HA 0.122 4.650 4.527 0.001 0.000 0.299 128 F C 1.896 177.658 175.800 -0.063 0.000 1.177 128 F CA 0.498 58.456 58.000 -0.070 0.000 1.450 128 F CB -0.579 38.416 39.000 -0.009 0.000 1.114 128 F HN 0.090 nan 8.300 nan 0.000 0.587 129 L N -0.636 120.609 121.223 0.036 0.000 2.109 129 L HA -0.097 4.244 4.340 0.001 0.000 0.207 129 L C 2.080 178.919 176.870 -0.052 0.000 1.086 129 L CA 1.007 55.871 54.840 0.039 0.000 0.760 129 L CB -0.369 41.736 42.059 0.077 0.000 0.910 129 L HN 0.158 nan 8.230 nan 0.000 0.437 130 V N -4.919 114.840 119.914 -0.260 0.000 3.605 130 V HA 0.542 4.663 4.120 0.001 0.000 0.284 130 V C 0.556 176.521 176.094 -0.214 0.000 1.386 130 V CA 0.037 62.150 62.300 -0.313 0.000 1.053 130 V CB -0.023 31.328 31.823 -0.786 0.000 0.857 130 V HN 0.124 nan 8.190 nan 0.000 0.436 131 A N 1.326 124.044 122.820 -0.171 0.000 2.469 131 A HA 0.758 5.078 4.320 0.001 0.000 0.299 131 A C -0.194 177.459 177.584 0.115 0.000 1.098 131 A CA 0.172 52.176 52.037 -0.055 0.000 0.737 131 A CB 1.739 20.655 19.000 -0.140 0.000 1.312 131 A HN 0.386 nan 8.150 nan 0.000 0.414 132 D N -0.462 120.041 120.400 0.173 0.000 2.433 132 D HA 0.251 4.891 4.640 0.001 0.000 0.211 132 D C 0.380 176.848 176.300 0.280 0.000 1.114 132 D CA 0.040 54.186 54.000 0.242 0.000 0.837 132 D CB 0.374 41.256 40.800 0.136 0.000 0.984 132 D HN 0.485 nan 8.370 nan 0.000 0.505 133 R N -0.236 120.423 120.500 0.264 0.000 2.629 133 R HA 0.613 4.954 4.340 0.001 0.000 0.266 133 R C -2.408 174.078 176.300 0.310 0.000 1.051 133 R CA -0.950 55.288 56.100 0.231 0.000 0.895 133 R CB 2.337 32.613 30.300 -0.040 0.000 1.246 133 R HN -0.036 nan 8.270 nan 0.000 0.459 134 V N 2.878 122.978 119.914 0.310 0.000 2.932 134 V HA 0.463 4.584 4.120 0.001 0.000 0.307 134 V C -1.802 174.548 176.094 0.427 0.000 1.147 134 V CA -0.430 62.079 62.300 0.348 0.000 0.951 134 V CB 2.514 34.406 31.823 0.116 0.000 1.031 134 V HN 0.887 nan 8.190 nan 0.000 0.426 135 Q N 3.844 123.912 119.800 0.447 0.000 2.330 135 Q HA 0.658 4.998 4.340 0.001 0.000 0.269 135 Q C -1.430 174.792 176.000 0.371 0.000 1.022 135 Q CA -0.695 55.361 55.803 0.423 0.000 0.796 135 Q CB 2.654 31.627 28.738 0.391 0.000 1.271 135 Q HN 0.644 nan 8.270 nan 0.000 0.450 136 V N 4.939 125.120 119.914 0.444 0.000 2.328 136 V HA 0.399 4.520 4.120 0.001 0.000 0.278 136 V C -0.317 175.911 176.094 0.223 0.000 1.021 136 V CA -0.396 62.066 62.300 0.268 0.000 0.838 136 V CB 0.865 32.770 31.823 0.137 0.000 0.999 136 V HN 0.646 nan 8.190 nan 0.000 0.447 137 I N 4.225 124.885 120.570 0.151 0.000 2.339 137 I HA 0.544 4.715 4.170 0.001 0.000 0.290 137 I C 0.190 176.355 176.117 0.081 0.000 0.994 137 I CA 0.177 61.555 61.300 0.131 0.000 1.191 137 I CB 1.680 39.746 38.000 0.110 0.000 1.343 137 I HN 0.578 nan 8.210 nan 0.000 0.458 138 S N 5.102 120.855 115.700 0.088 0.000 2.549 138 S HA 0.653 5.124 4.470 0.001 0.000 0.280 138 S C -1.062 173.577 174.600 0.066 0.000 1.109 138 S CA -0.677 57.549 58.200 0.044 0.000 0.905 138 S CB 1.548 64.746 63.200 -0.002 0.000 1.081 138 S HN 0.517 nan 8.310 nan 0.000 0.477 139 K N 2.061 122.480 120.400 0.031 0.000 2.604 139 K HA 0.537 4.857 4.320 0.001 0.000 0.247 139 K C -0.827 175.780 176.600 0.012 0.000 0.956 139 K CA -0.290 56.021 56.287 0.039 0.000 0.896 139 K CB 1.512 34.029 32.500 0.029 0.000 1.131 139 K HN 0.477 nan 8.250 nan 0.000 0.440 140 S N 3.144 118.856 115.700 0.021 0.000 2.617 140 S HA 0.311 4.782 4.470 0.001 0.000 0.283 140 S C 0.611 175.216 174.600 0.009 0.000 1.189 140 S CA -0.547 57.652 58.200 -0.002 0.000 1.036 140 S CB 0.759 63.952 63.200 -0.011 0.000 1.014 140 S HN 0.637 nan 8.310 nan 0.000 0.522 141 N N 2.386 121.086 118.700 -0.001 0.000 2.272 141 N HA -0.080 4.660 4.740 0.001 0.000 0.185 141 N C 0.494 176.012 175.510 0.013 0.000 1.014 141 N CA 1.093 54.146 53.050 0.006 0.000 0.870 141 N CB -0.232 38.255 38.487 -0.000 0.000 0.975 141 N HN 0.643 nan 8.380 nan 0.000 0.433 142 D N -0.228 120.178 120.400 0.011 0.000 2.340 142 D HA 0.031 4.672 4.640 0.001 0.000 0.220 142 D C 0.021 176.339 176.300 0.031 0.000 1.039 142 D CA 0.582 54.591 54.000 0.014 0.000 0.866 142 D CB 0.461 41.262 40.800 0.001 0.000 0.913 142 D HN 0.199 nan 8.370 nan 0.000 0.523 143 D N -0.583 119.849 120.400 0.052 0.000 2.692 143 D HA 0.116 4.756 4.640 0.001 0.000 0.303 143 D C -0.496 175.883 176.300 0.131 0.000 1.278 143 D CA -0.443 53.618 54.000 0.101 0.000 0.852 143 D CB 1.494 42.358 40.800 0.108 0.000 1.375 143 D HN -0.367 nan 8.370 nan 0.000 0.453 144 E N 0.209 120.533 120.200 0.206 0.000 2.376 144 E HA 0.139 4.490 4.350 0.001 0.000 0.254 144 E C -0.233 176.444 176.600 0.128 0.000 1.213 144 E CA -0.271 56.194 56.400 0.107 0.000 0.945 144 E CB 0.311 30.015 29.700 0.006 0.000 1.057 144 E HN 0.335 nan 8.360 nan 0.000 0.479 145 Q N 0.441 120.230 119.800 -0.017 0.000 2.304 145 Q HA 0.193 4.534 4.340 0.001 0.000 0.260 145 Q C -1.389 174.542 176.000 -0.115 0.000 0.965 145 Q CA 0.076 55.884 55.803 0.009 0.000 0.898 145 Q CB 0.349 29.079 28.738 -0.013 0.000 1.196 145 Q HN 0.342 nan 8.270 nan 0.000 0.402 146 Y N 2.358 122.692 120.300 0.056 0.000 2.576 146 Y HA 0.530 5.081 4.550 0.001 0.000 0.346 146 Y C -0.504 175.465 175.900 0.115 0.000 1.018 146 Y CA -0.903 57.247 58.100 0.084 0.000 1.050 146 Y CB 1.708 40.220 38.460 0.086 0.000 1.280 146 Y HN 0.481 nan 8.280 nan 0.000 0.474 147 I N 1.344 122.106 120.570 0.319 0.000 2.389 147 I HA 0.205 4.376 4.170 0.001 0.000 0.288 147 I C -1.365 174.978 176.117 0.376 0.000 0.999 147 I CA -0.531 60.943 61.300 0.290 0.000 1.129 147 I CB 1.331 39.456 38.000 0.209 0.000 1.288 147 I HN 0.555 nan 8.210 nan 0.000 0.444 148 W N 7.443 128.844 121.300 0.168 0.000 2.478 148 W HA 0.552 5.213 4.660 0.001 0.000 0.318 148 W C -0.595 176.050 176.519 0.209 0.000 1.062 148 W CA -0.294 57.156 57.345 0.174 0.000 1.210 148 W CB 1.209 30.705 29.460 0.060 0.000 1.325 148 W HN 0.463 nan 8.180 nan 0.000 0.496 149 E N 4.382 124.525 120.200 -0.095 0.000 2.272 149 E HA 0.532 4.883 4.350 0.001 0.000 0.269 149 E C -1.592 174.804 176.600 -0.340 0.000 0.877 149 E CA -0.665 55.690 56.400 -0.074 0.000 0.755 149 E CB 2.065 31.790 29.700 0.041 0.000 1.192 149 E HN 0.280 nan 8.360 nan 0.000 0.422 150 S N 2.475 118.107 115.700 -0.112 0.000 2.546 150 S HA 0.380 4.851 4.470 0.001 0.000 0.274 150 S C -1.147 173.607 174.600 0.257 0.000 1.121 150 S CA -0.725 57.523 58.200 0.080 0.000 0.887 150 S CB 0.842 64.180 63.200 0.231 0.000 1.094 150 S HN 0.628 nan 8.310 nan 0.000 0.474 151 N N 2.230 121.053 118.700 0.205 0.000 2.416 151 N HA 0.454 5.195 4.740 0.001 0.000 0.267 151 N C 0.519 176.060 175.510 0.052 0.000 1.294 151 N CA 0.164 53.313 53.050 0.165 0.000 0.891 151 N CB 0.588 39.112 38.487 0.061 0.000 1.238 151 N HN 1.283 nan 8.380 nan 0.000 0.508 152 A N -1.976 120.798 122.820 -0.076 0.000 3.396 152 A HA -0.110 4.211 4.320 0.001 0.000 0.267 152 A C 1.051 178.478 177.584 -0.263 0.000 1.139 152 A CA 1.070 52.784 52.037 -0.539 0.000 1.115 152 A CB -2.187 16.367 19.000 -0.743 0.000 1.133 152 A HN 0.785 nan 8.150 nan 0.000 0.920 153 G N -1.871 106.898 108.800 -0.052 0.000 2.588 153 G HA2 0.514 4.475 3.960 0.001 0.000 0.278 153 G HA3 0.514 4.475 3.960 0.001 0.000 0.278 153 G C 1.154 176.122 174.900 0.113 0.000 1.307 153 G CA 0.067 45.174 45.100 0.011 0.000 1.016 153 G HN 1.416 nan 8.290 nan 0.000 0.503 154 G N -1.152 107.734 108.800 0.143 0.000 2.848 154 G HA2 0.319 4.280 3.960 0.001 0.000 0.208 154 G HA3 0.319 4.280 3.960 0.001 0.000 0.208 154 G C 0.723 175.881 174.900 0.429 0.000 1.152 154 G CA 1.173 46.428 45.100 0.259 0.000 0.789 154 G HN 1.079 nan 8.290 nan 0.000 0.531 155 S N -0.553 115.357 115.700 0.349 0.000 2.569 155 S HA 0.805 5.276 4.470 0.001 0.000 0.280 155 S C -0.854 173.800 174.600 0.091 0.000 1.111 155 S CA -1.093 57.172 58.200 0.108 0.000 0.887 155 S CB 2.093 65.263 63.200 -0.051 0.000 1.095 155 S HN 0.548 nan 8.310 nan 0.000 0.476 156 F N -0.758 119.024 119.950 -0.280 0.000 2.603 156 F HA 0.900 5.427 4.527 0.001 0.000 0.317 156 F C -0.395 175.261 175.800 -0.240 0.000 1.066 156 F CA -0.694 57.059 58.000 -0.411 0.000 0.941 156 F CB 1.361 39.793 39.000 -0.946 0.000 1.291 156 F HN 0.793 nan 8.300 nan 0.000 0.472 157 T N -0.437 114.081 114.554 -0.060 0.000 2.912 157 T HA 0.813 5.163 4.350 0.001 0.000 0.288 157 T C -1.370 173.444 174.700 0.189 0.000 1.030 157 T CA -0.816 61.307 62.100 0.038 0.000 1.020 157 T CB 1.667 70.539 68.868 0.007 0.000 1.056 157 T HN 0.739 nan 8.240 nan 0.000 0.480 158 V N 2.210 122.308 119.914 0.306 0.000 2.577 158 V HA 0.653 4.774 4.120 0.001 0.000 0.303 158 V C -0.366 175.928 176.094 0.333 0.000 1.042 158 V CA -0.610 61.903 62.300 0.356 0.000 0.872 158 V CB 1.958 33.992 31.823 0.351 0.000 0.998 158 V HN 1.217 nan 8.190 nan 0.000 0.423 159 T N 5.063 119.816 114.554 0.333 0.000 2.886 159 T HA 0.507 4.858 4.350 0.001 0.000 0.292 159 T C -0.636 174.185 174.700 0.202 0.000 1.012 159 T CA -0.520 61.730 62.100 0.250 0.000 0.982 159 T CB 1.858 70.811 68.868 0.143 0.000 1.018 159 T HN 0.484 nan 8.240 nan 0.000 0.451 160 L N 2.954 124.195 121.223 0.031 0.000 2.499 160 L HA 0.245 4.586 4.340 0.001 0.000 0.273 160 L C 0.144 176.885 176.870 -0.216 0.000 1.195 160 L CA 0.135 54.719 54.840 -0.426 0.000 0.882 160 L CB 0.170 42.046 42.059 -0.306 0.000 1.133 160 L HN 0.548 nan 8.230 nan 0.000 0.483 161 D N 4.657 124.905 120.400 -0.254 0.000 2.336 161 D HA 0.109 4.749 4.640 0.001 0.000 0.249 161 D C -0.179 176.077 176.300 -0.073 0.000 1.213 161 D CA 0.267 54.211 54.000 -0.093 0.000 0.870 161 D CB 0.516 41.287 40.800 -0.048 0.000 1.076 161 D HN 0.704 nan 8.370 nan 0.000 0.483 162 E N 2.298 122.477 120.200 -0.035 0.000 2.876 162 E HA 0.075 4.426 4.350 0.001 0.000 0.208 162 E C 0.897 177.497 176.600 0.000 0.000 0.981 162 E CA 0.001 56.387 56.400 -0.022 0.000 1.174 162 E CB 0.987 30.672 29.700 -0.024 0.000 1.047 162 E HN 0.378 nan 8.360 nan 0.000 0.477 163 V N -3.557 116.365 119.914 0.012 0.000 3.426 163 V HA 0.311 4.431 4.120 0.001 0.000 0.271 163 V C 0.337 176.452 176.094 0.034 0.000 1.530 163 V CA -0.383 61.933 62.300 0.026 0.000 1.021 163 V CB 0.318 32.164 31.823 0.038 0.000 0.824 163 V HN 0.000 nan 8.190 nan 0.000 0.432 164 N N 2.329 121.049 118.700 0.034 0.000 2.459 164 N HA 0.330 5.071 4.740 0.001 0.000 0.288 164 N C -0.389 175.138 175.510 0.030 0.000 1.186 164 N CA -0.319 52.754 53.050 0.040 0.000 0.917 164 N CB 1.435 39.954 38.487 0.053 0.000 1.219 164 N HN 0.716 nan 8.380 nan 0.000 0.525 165 E N 0.651 120.870 120.200 0.032 0.000 2.437 165 E HA 0.023 4.374 4.350 0.001 0.000 0.263 165 E C -0.458 176.159 176.600 0.029 0.000 1.030 165 E CA -0.220 56.197 56.400 0.028 0.000 0.934 165 E CB 0.620 30.338 29.700 0.030 0.000 0.943 165 E HN 0.131 nan 8.360 nan 0.000 0.444 166 R N 2.743 123.258 120.500 0.024 0.000 2.489 166 R HA 0.247 4.587 4.340 0.001 0.000 0.287 166 R C -0.079 176.241 176.300 0.034 0.000 1.053 166 R CA -0.142 55.973 56.100 0.024 0.000 1.036 166 R CB -0.080 30.231 30.300 0.019 0.000 0.966 166 R HN 0.579 nan 8.270 nan 0.000 0.432 167 I N 1.620 122.211 120.570 0.035 0.000 2.353 167 I HA 0.132 4.302 4.170 0.001 0.000 0.293 167 I C 1.677 177.816 176.117 0.036 0.000 0.992 167 I CA -0.189 61.137 61.300 0.043 0.000 1.268 167 I CB 1.833 39.853 38.000 0.033 0.000 1.387 167 I HN 0.686 nan 8.210 nan 0.000 0.478 168 G N 5.932 114.759 108.800 0.046 0.000 2.421 168 G HA2 -0.106 3.855 3.960 0.001 0.000 0.216 168 G HA3 -0.106 3.855 3.960 0.001 0.000 0.216 168 G C 0.741 175.652 174.900 0.018 0.000 1.171 168 G CA 0.514 45.636 45.100 0.037 0.000 0.775 168 G HN 0.604 nan 8.290 nan 0.000 0.543 169 R N -1.805 118.697 120.500 0.004 0.000 2.644 169 R HA 0.507 4.848 4.340 0.001 0.000 0.257 169 R C -0.433 175.828 176.300 -0.064 0.000 1.082 169 R CA 0.285 56.370 56.100 -0.024 0.000 0.927 169 R CB 0.831 31.113 30.300 -0.031 0.000 1.258 169 R HN 0.850 nan 8.270 nan 0.000 0.459 170 G N 0.910 109.668 108.800 -0.070 0.000 2.298 170 G HA2 0.029 3.990 3.960 0.001 0.000 0.309 170 G HA3 0.029 3.990 3.960 0.001 0.000 0.309 170 G C -1.503 173.352 174.900 -0.075 0.000 1.279 170 G CA -0.410 44.624 45.100 -0.110 0.000 1.042 170 G HN 0.602 nan 8.290 nan 0.000 0.480 171 T N 0.108 114.609 114.554 -0.088 0.000 2.909 171 T HA 0.682 5.033 4.350 0.001 0.000 0.299 171 T C -0.513 174.170 174.700 -0.029 0.000 1.073 171 T CA -0.383 61.685 62.100 -0.053 0.000 0.999 171 T CB 1.734 70.555 68.868 -0.079 0.000 1.098 171 T HN 0.653 nan 8.240 nan 0.000 0.477 172 I N 2.674 123.249 120.570 0.010 0.000 2.418 172 I HA 0.371 4.542 4.170 0.001 0.000 0.287 172 I C -1.187 174.959 176.117 0.047 0.000 1.008 172 I CA -0.891 60.425 61.300 0.028 0.000 1.104 172 I CB 1.727 39.754 38.000 0.044 0.000 1.264 172 I HN 0.299 nan 8.210 nan 0.000 0.438 173 L N 7.029 128.275 121.223 0.039 0.000 2.262 173 L HA 0.390 4.731 4.340 0.001 0.000 0.288 173 L C 0.219 177.107 176.870 0.029 0.000 1.035 173 L CA -0.025 54.850 54.840 0.057 0.000 0.820 173 L CB 0.835 42.916 42.059 0.037 0.000 1.204 173 L HN 0.458 nan 8.230 nan 0.000 0.424 174 R N 5.216 125.744 120.500 0.047 0.000 2.233 174 R HA 0.489 4.829 4.340 0.001 0.000 0.334 174 R C -1.316 174.936 176.300 -0.079 0.000 1.037 174 R CA -0.499 55.573 56.100 -0.047 0.000 0.920 174 R CB 0.341 30.624 30.300 -0.027 0.000 1.137 174 R HN 0.575 nan 8.270 nan 0.000 0.492 175 L N 5.386 126.520 121.223 -0.148 0.000 2.276 175 L HA 0.386 4.727 4.340 0.001 0.000 0.286 175 L C -0.615 176.125 176.870 -0.217 0.000 1.061 175 L CA -0.627 54.144 54.840 -0.116 0.000 0.807 175 L CB 0.932 42.907 42.059 -0.140 0.000 1.177 175 L HN 0.539 nan 8.230 nan 0.000 0.429 176 F N 3.863 123.799 119.950 -0.023 0.000 2.334 176 F HA 0.347 4.875 4.527 0.001 0.000 0.365 176 F C 0.460 176.250 175.800 -0.016 0.000 1.124 176 F CA -0.467 57.535 58.000 0.002 0.000 1.166 176 F CB 0.411 39.428 39.000 0.028 0.000 1.355 176 F HN 0.259 nan 8.300 nan 0.000 0.532 177 L N 3.489 124.749 121.223 0.061 0.000 2.483 177 L HA 0.087 4.428 4.340 0.001 0.000 0.276 177 L C 0.633 177.544 176.870 0.068 0.000 1.213 177 L CA -0.185 54.672 54.840 0.029 0.000 0.843 177 L CB 0.301 42.373 42.059 0.022 0.000 1.107 177 L HN 0.494 nan 8.230 nan 0.000 0.487 178 K N 1.407 121.836 120.400 0.049 0.000 2.258 178 K HA 0.014 4.334 4.320 0.001 0.000 0.264 178 K C 0.527 177.160 176.600 0.055 0.000 1.007 178 K CA -0.629 55.693 56.287 0.059 0.000 0.941 178 K CB 0.633 33.164 32.500 0.052 0.000 0.966 178 K HN 0.469 nan 8.250 nan 0.000 0.480 179 D N 1.575 122.006 120.400 0.051 0.000 2.265 179 D HA -0.162 4.478 4.640 0.001 0.000 0.208 179 D C 0.882 177.202 176.300 0.034 0.000 0.977 179 D CA 1.315 55.340 54.000 0.041 0.000 0.871 179 D CB 0.032 40.853 40.800 0.036 0.000 0.925 179 D HN 0.604 nan 8.370 nan 0.000 0.485 180 D N -0.498 119.924 120.400 0.037 0.000 2.349 180 D HA -0.058 4.583 4.640 0.001 0.000 0.214 180 D C 0.694 177.017 176.300 0.040 0.000 1.063 180 D CA 0.115 54.134 54.000 0.031 0.000 0.847 180 D CB 0.186 41.006 40.800 0.034 0.000 0.933 180 D HN 0.057 nan 8.370 nan 0.000 0.513 181 Q N 0.547 120.384 119.800 0.061 0.000 2.165 181 Q HA 0.275 4.616 4.340 0.001 0.000 0.245 181 Q C 1.674 177.734 176.000 0.099 0.000 0.841 181 Q CA -0.151 55.723 55.803 0.119 0.000 1.078 181 Q CB 1.063 29.909 28.738 0.180 0.000 1.169 181 Q HN 0.356 nan 8.270 nan 0.000 0.475 182 L N 0.805 122.043 121.223 0.024 0.000 2.622 182 L HA -0.109 4.231 4.340 0.001 0.000 0.233 182 L C 2.149 178.993 176.870 -0.043 0.000 1.156 182 L CA 0.846 55.694 54.840 0.014 0.000 0.866 182 L CB -0.236 41.828 42.059 0.009 0.000 0.980 182 L HN 0.345 nan 8.230 nan 0.000 0.448 183 E N -0.198 119.902 120.200 -0.166 0.000 2.268 183 E HA -0.234 4.117 4.350 0.001 0.000 0.195 183 E C 1.162 177.581 176.600 -0.301 0.000 0.995 183 E CA 1.069 57.305 56.400 -0.273 0.000 0.836 183 E CB -0.292 29.160 29.700 -0.413 0.000 0.763 183 E HN 0.476 nan 8.360 nan 0.000 0.491 184 Y N 0.781 121.121 120.300 0.066 0.000 2.519 184 Y HA 0.176 4.727 4.550 0.001 0.000 0.311 184 Y C 1.492 177.436 175.900 0.074 0.000 1.207 184 Y CA 0.308 58.472 58.100 0.106 0.000 1.289 184 Y CB 0.069 38.640 38.460 0.186 0.000 1.059 184 Y HN 0.055 nan 8.280 nan 0.000 0.507 185 L N -0.809 120.476 121.223 0.104 0.000 2.590 185 L HA 0.147 4.488 4.340 0.001 0.000 0.227 185 L C 0.256 177.151 176.870 0.041 0.000 1.099 185 L CA 0.189 55.071 54.840 0.070 0.000 0.872 185 L CB 0.189 42.272 42.059 0.039 0.000 1.088 185 L HN 0.019 nan 8.230 nan 0.000 0.479 186 E N 0.843 121.057 120.200 0.023 0.000 2.229 186 E HA -0.018 4.333 4.350 0.001 0.000 0.283 186 E C 0.652 177.265 176.600 0.022 0.000 1.030 186 E CA -0.133 56.272 56.400 0.007 0.000 0.836 186 E CB 1.427 31.114 29.700 -0.023 0.000 1.068 186 E HN 0.104 nan 8.360 nan 0.000 0.401 187 E N 3.830 124.040 120.200 0.017 0.000 2.097 187 E HA -0.329 4.021 4.350 0.001 0.000 0.196 187 E C 2.075 178.685 176.600 0.016 0.000 1.000 187 E CA 2.008 58.420 56.400 0.019 0.000 0.804 187 E CB 0.081 29.788 29.700 0.011 0.000 0.740 187 E HN 0.460 nan 8.360 nan 0.000 0.454 188 K N 1.224 121.628 120.400 0.006 0.000 2.002 188 K HA -0.165 4.156 4.320 0.001 0.000 0.209 188 K C 2.067 178.671 176.600 0.008 0.000 1.048 188 K CA 1.702 57.990 56.287 0.002 0.000 0.930 188 K CB -0.819 31.677 32.500 -0.007 0.000 0.714 188 K HN 0.094 nan 8.250 nan 0.000 0.438 189 R N 0.618 121.120 120.500 0.004 0.000 2.073 189 R HA 0.063 4.404 4.340 0.001 0.000 0.234 189 R C 2.229 178.572 176.300 0.072 0.000 1.134 189 R CA 1.816 57.923 56.100 0.012 0.000 0.952 189 R CB -0.741 29.528 30.300 -0.052 0.000 0.850 189 R HN 0.561 nan 8.270 nan 0.000 0.433 190 I N 0.630 121.254 120.570 0.088 0.000 2.163 190 I HA -0.338 3.833 4.170 0.001 0.000 0.243 190 I C 2.264 178.417 176.117 0.059 0.000 1.085 190 I CA 1.669 63.034 61.300 0.108 0.000 1.347 190 I CB -0.345 37.712 38.000 0.094 0.000 1.044 190 I HN 0.216 nan 8.210 nan 0.000 0.408 191 K N 0.829 121.250 120.400 0.035 0.000 2.032 191 K HA -0.240 4.081 4.320 0.001 0.000 0.209 191 K C 2.015 178.619 176.600 0.006 0.000 1.048 191 K CA 2.093 58.388 56.287 0.014 0.000 0.927 191 K CB -0.280 32.223 32.500 0.005 0.000 0.712 191 K HN 0.550 nan 8.250 nan 0.000 0.441 192 E N 0.737 120.944 120.200 0.012 0.000 2.110 192 E HA -0.150 4.201 4.350 0.001 0.000 0.193 192 E C 1.931 178.535 176.600 0.007 0.000 0.988 192 E CA 1.283 57.684 56.400 0.001 0.000 0.804 192 E CB -0.372 29.331 29.700 0.006 0.000 0.745 192 E HN -0.021 nan 8.360 nan 0.000 0.458 193 V N 1.565 121.510 119.914 0.051 0.000 2.358 193 V HA -0.231 3.890 4.120 0.001 0.000 0.246 193 V C 2.415 178.534 176.094 0.042 0.000 1.047 193 V CA 1.621 63.971 62.300 0.084 0.000 1.035 193 V CB -0.444 31.452 31.823 0.122 0.000 0.658 193 V HN 0.285 nan 8.190 nan 0.000 0.452 194 I N -0.244 120.331 120.570 0.008 0.000 2.163 194 I HA -0.247 3.924 4.170 0.001 0.000 0.240 194 I C 2.526 178.623 176.117 -0.035 0.000 1.081 194 I CA 1.672 62.965 61.300 -0.013 0.000 1.353 194 I CB -0.463 37.529 38.000 -0.013 0.000 1.054 194 I HN 0.224 nan 8.210 nan 0.000 0.407 195 K N 0.326 120.697 120.400 -0.049 0.000 2.152 195 K HA -0.224 4.097 4.320 0.001 0.000 0.206 195 K C 2.246 178.772 176.600 -0.124 0.000 1.048 195 K CA 1.286 57.525 56.287 -0.081 0.000 0.933 195 K CB -0.226 32.232 32.500 -0.069 0.000 0.721 195 K HN 0.237 nan 8.250 nan 0.000 0.447 196 R N 0.058 120.468 120.500 -0.150 0.000 2.093 196 R HA -0.065 4.275 4.340 0.001 0.000 0.224 196 R C 1.313 177.348 176.300 -0.441 0.000 1.101 196 R CA 1.172 57.087 56.100 -0.308 0.000 0.979 196 R CB 0.210 30.282 30.300 -0.379 0.000 0.877 196 R HN 0.302 nan 8.270 nan 0.000 0.441 197 H N -1.761 117.285 119.070 -0.040 0.000 2.893 197 H HA 0.327 4.884 4.556 0.001 0.000 0.270 197 H C -0.223 175.085 175.328 -0.035 0.000 1.095 197 H CA 0.042 56.072 56.048 -0.030 0.000 1.186 197 H CB 1.307 31.050 29.762 -0.032 0.000 1.562 197 H HN 0.028 nan 8.280 nan 0.000 0.536 198 S N 0.812 116.526 115.700 0.023 0.000 2.399 198 S HA 0.036 4.507 4.470 0.001 0.000 0.198 198 S C 1.240 175.793 174.600 -0.077 0.000 1.294 198 S CA -0.403 57.799 58.200 0.003 0.000 1.237 198 S CB 1.270 64.476 63.200 0.009 0.000 1.286 198 S HN 0.445 nan 8.310 nan 0.000 0.404 199 E N 0.989 121.078 120.200 -0.185 0.000 2.208 199 E HA -0.028 4.323 4.350 0.001 0.000 0.193 199 E C -0.467 175.807 176.600 -0.545 0.000 0.988 199 E CA 1.033 57.178 56.400 -0.425 0.000 0.828 199 E CB 0.129 29.429 29.700 -0.667 0.000 0.763 199 E HN 0.487 nan 8.360 nan 0.000 0.478 200 F N 1.332 121.279 119.950 -0.005 0.000 2.701 200 F HA 0.290 4.817 4.527 0.001 0.000 0.315 200 F C -0.700 175.090 175.800 -0.017 0.000 1.277 200 F CA -0.565 57.426 58.000 -0.014 0.000 1.180 200 F CB 1.120 40.112 39.000 -0.013 0.000 1.273 200 F HN -0.233 nan 8.300 nan 0.000 0.532 201 V N 1.056 121.024 119.914 0.089 0.000 2.398 201 V HA 0.453 4.574 4.120 0.001 0.000 0.286 201 V C 1.002 177.087 176.094 -0.015 0.000 1.026 201 V CA -0.474 61.867 62.300 0.069 0.000 0.868 201 V CB 1.417 33.291 31.823 0.085 0.000 0.982 201 V HN 0.520 nan 8.190 nan 0.000 0.443 202 A N 4.103 126.823 122.820 -0.167 0.000 2.209 202 A HA 0.092 4.412 4.320 0.001 0.000 0.212 202 A C 0.437 177.688 177.584 -0.555 0.000 1.158 202 A CA 0.940 52.733 52.037 -0.406 0.000 0.742 202 A CB -0.279 18.363 19.000 -0.596 0.000 0.790 202 A HN 0.711 nan 8.150 nan 0.000 0.472 203 Y N -0.037 120.285 120.300 0.036 0.000 2.446 203 Y HA 0.470 5.021 4.550 0.001 0.000 0.338 203 Y C -2.105 173.825 175.900 0.050 0.000 1.055 203 Y CA -3.231 54.894 58.100 0.042 0.000 1.101 203 Y CB 0.716 39.194 38.460 0.029 0.000 1.221 203 Y HN 0.009 nan 8.280 nan 0.000 0.460 204 P HA 0.155 nan 4.420 nan 0.000 0.268 204 P C -0.693 176.706 177.300 0.164 0.000 1.205 204 P CA 0.330 63.518 63.100 0.145 0.000 0.771 204 P CB 1.100 32.880 31.700 0.132 0.000 0.858 205 I N 3.159 123.793 120.570 0.107 0.000 2.328 205 I HA 0.203 4.374 4.170 0.001 0.000 0.287 205 I C 0.576 176.736 176.117 0.072 0.000 1.012 205 I CA -0.495 60.862 61.300 0.096 0.000 1.195 205 I CB 1.032 39.068 38.000 0.060 0.000 1.350 205 I HN 0.205 nan 8.210 nan 0.000 0.464 206 Q N 5.759 125.610 119.800 0.085 0.000 2.271 206 Q HA 0.558 4.899 4.340 0.001 0.000 0.258 206 Q C -1.061 174.960 176.000 0.035 0.000 0.936 206 Q CA -0.890 54.938 55.803 0.041 0.000 0.909 206 Q CB 2.808 31.550 28.738 0.008 0.000 1.253 206 Q HN 0.402 nan 8.270 nan 0.000 0.440 207 L N 2.915 124.149 121.223 0.017 0.000 2.313 207 L HA 0.401 4.741 4.340 0.001 0.000 0.283 207 L C -1.244 175.630 176.870 0.006 0.000 1.013 207 L CA -0.633 54.218 54.840 0.018 0.000 0.816 207 L CB 1.817 43.886 42.059 0.017 0.000 1.236 207 L HN 0.437 nan 8.230 nan 0.000 0.419 208 V N 6.337 126.256 119.914 0.008 0.000 2.348 208 V HA 0.436 4.557 4.120 0.001 0.000 0.270 208 V C -0.158 175.938 176.094 0.003 0.000 1.037 208 V CA -0.518 61.781 62.300 -0.002 0.000 0.872 208 V CB 1.240 33.061 31.823 -0.002 0.000 1.002 208 V HN 0.539 nan 8.190 nan 0.000 0.464 209 V N 3.855 123.769 119.914 -0.001 0.000 2.513 209 V HA 0.486 4.606 4.120 0.001 0.000 0.299 209 V C 0.277 176.370 176.094 -0.002 0.000 1.035 209 V CA -0.452 61.849 62.300 0.001 0.000 0.889 209 V CB 2.143 33.967 31.823 0.001 0.000 0.988 209 V HN 0.833 nan 8.190 nan 0.000 0.440 210 T N 4.219 118.773 114.554 -0.000 0.000 2.756 210 T HA 0.668 5.019 4.350 0.001 0.000 0.290 210 T C 0.090 174.789 174.700 -0.001 0.000 0.985 210 T CA -0.476 61.623 62.100 -0.001 0.000 0.955 210 T CB 0.980 69.848 68.868 0.000 0.000 0.930 210 T HN 0.915 nan 8.240 nan 0.000 0.451 211 K N 2.416 122.815 120.400 -0.002 0.000 2.345 211 K HA 0.544 4.864 4.320 0.001 0.000 0.255 211 K C -0.308 176.291 176.600 -0.002 0.000 0.934 211 K CA -0.961 55.324 56.287 -0.002 0.000 0.801 211 K CB 1.114 33.613 32.500 -0.003 0.000 1.137 211 K HN 0.801 nan 8.250 nan 0.000 0.424 212 E N 1.467 121.667 120.200 -0.001 0.000 2.376 212 E HA 0.219 4.570 4.350 0.001 0.000 0.266 212 E C -0.427 176.172 176.600 -0.002 0.000 1.009 212 E CA -0.323 56.077 56.400 -0.001 0.000 0.902 212 E CB 0.785 30.485 29.700 -0.000 0.000 0.972 212 E HN 0.408 nan 8.360 nan 0.000 0.439 213 V N 5.001 124.914 119.914 -0.002 0.000 2.585 213 V HA -0.051 4.070 4.120 0.001 0.000 0.296 213 V C 0.379 176.472 176.094 -0.002 0.000 1.035 213 V CA -0.055 62.244 62.300 -0.002 0.000 1.084 213 V CB 0.782 32.604 31.823 -0.002 0.000 0.953 213 V HN 0.804 nan 8.190 nan 0.000 0.483 214 E N 0.000 120.199 120.200 -0.002 0.000 2.725 214 E HA 0.000 4.351 4.350 0.001 0.000 0.291 214 E CA 0.000 56.399 56.400 -0.002 0.000 0.976 214 E CB 0.000 29.698 29.700 -0.002 0.000 0.812 214 E HN 0.000 nan 8.360 nan 0.000 0.440