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 3osu_1_A DATA FIRST_RESID 2 DATA SEQUENCE KXTKSALVTG ASRGIGRSIA LQLAEEGYNV AVNYAGSKEK AEAVVEEIKA DATA SEQUENCE KGVDSFAIQA NVADADEVKA XIKEVVSQFG SLDVLVNNAG ITRDNLLXRX DATA SEQUENCE KEQEWDDVID TNLKGVFNCI QKATPQXLRQ RSGAIINLSS VVGAVGNPGQ DATA SEQUENCE ANYVATKAGV IGLTKSAARE LASRGITVNA VAPGFIVSDX TDALSDELKE DATA SEQUENCE QXLTQIPLAR FGQDTDIANT VAFLASDKAK YITGQTIHVN GGXY 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 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.565 176.600 -0.058 0.000 0.988 2 K CA 0.000 56.268 56.287 -0.032 0.000 0.838 2 K CB 0.000 32.503 32.500 0.005 0.000 1.064 5 K N 1.843 122.185 120.400 -0.096 0.000 2.375 5 K HA 0.782 5.099 4.320 -0.005 0.000 0.249 5 K C -1.086 175.562 176.600 0.080 0.000 0.942 5 K CA -0.572 55.705 56.287 -0.017 0.000 0.806 5 K CB 2.331 34.775 32.500 -0.093 0.000 1.227 5 K HN 0.377 nan 8.250 nan 0.000 0.430 6 S N -0.006 115.821 115.700 0.211 0.000 2.549 6 S HA 0.844 5.312 4.470 -0.005 0.000 0.280 6 S C -1.215 173.483 174.600 0.163 0.000 1.109 6 S CA -0.985 57.292 58.200 0.128 0.000 0.905 6 S CB 2.047 65.288 63.200 0.068 0.000 1.081 6 S HN 0.651 nan 8.310 nan 0.000 0.477 7 A N 1.204 124.072 122.820 0.080 0.000 2.401 7 A HA 0.849 5.166 4.320 -0.005 0.000 0.310 7 A C -1.378 176.238 177.584 0.054 0.000 1.075 7 A CA -0.778 51.230 52.037 -0.048 0.000 0.746 7 A CB 1.489 20.323 19.000 -0.276 0.000 1.277 7 A HN 1.184 nan 8.150 nan 0.000 0.425 8 L N 2.160 123.381 121.223 -0.004 0.000 2.341 8 L HA 0.759 5.097 4.340 -0.005 0.000 0.278 8 L C -1.220 175.617 176.870 -0.054 0.000 1.005 8 L CA -0.382 54.445 54.840 -0.020 0.000 0.818 8 L CB 1.853 43.899 42.059 -0.022 0.000 1.259 8 L HN 0.422 nan 8.230 nan 0.000 0.418 9 V N 3.344 123.225 119.914 -0.055 0.000 2.448 9 V HA 0.552 4.669 4.120 -0.005 0.000 0.295 9 V C 0.204 176.274 176.094 -0.040 0.000 1.025 9 V CA -0.390 61.881 62.300 -0.049 0.000 0.859 9 V CB 1.791 33.590 31.823 -0.040 0.000 0.988 9 V HN 0.896 nan 8.190 nan 0.000 0.431 10 T N 0.588 115.120 114.554 -0.037 0.000 2.909 10 T HA 0.558 4.905 4.350 -0.005 0.000 0.289 10 T C 0.950 175.643 174.700 -0.010 0.000 1.005 10 T CA 0.298 62.380 62.100 -0.030 0.000 1.084 10 T CB 1.358 70.204 68.868 -0.036 0.000 0.975 10 T HN 1.980 nan 8.240 nan 0.000 0.509 11 G N 1.133 109.936 108.800 0.004 0.000 2.338 11 G HA2 0.006 3.963 3.960 -0.005 0.000 0.296 11 G HA3 0.006 3.963 3.960 -0.005 0.000 0.296 11 G C 0.547 175.463 174.900 0.027 0.000 1.040 11 G CA -0.049 45.066 45.100 0.024 0.000 1.004 11 G HN 1.578 nan 8.290 nan 0.000 0.509 12 A N -0.161 122.679 122.820 0.032 0.000 2.460 12 A HA 0.613 4.930 4.320 -0.005 0.000 0.258 12 A C 2.094 179.690 177.584 0.020 0.000 1.300 12 A CA 1.323 53.372 52.037 0.019 0.000 0.913 12 A CB -0.125 18.878 19.000 0.005 0.000 1.031 12 A HN 1.616 nan 8.150 nan 0.000 0.512 13 S N 0.295 116.014 115.700 0.032 0.000 2.496 13 S HA 0.116 4.583 4.470 -0.005 0.000 0.224 13 S C 0.866 175.464 174.600 -0.003 0.000 0.996 13 S CA 0.314 58.518 58.200 0.006 0.000 0.927 13 S CB -0.172 63.031 63.200 0.005 0.000 0.774 13 S HN 0.798 nan 8.310 nan 0.000 0.524 14 R N -1.892 118.611 120.500 0.005 0.000 2.756 14 R HA 0.610 4.947 4.340 -0.005 0.000 0.273 14 R C 0.764 177.067 176.300 0.005 0.000 1.030 14 R CA -0.593 55.508 56.100 0.001 0.000 0.887 14 R CB -0.296 30.002 30.300 -0.003 0.000 1.274 14 R HN 0.350 nan 8.270 nan 0.000 0.461 15 G N 1.023 109.825 108.800 0.003 0.000 2.634 15 G HA2 -0.378 3.579 3.960 -0.005 0.000 0.309 15 G HA3 -0.378 3.579 3.960 -0.005 0.000 0.309 15 G C 0.806 175.712 174.900 0.011 0.000 1.265 15 G CA 0.698 45.802 45.100 0.006 0.000 0.998 15 G HN 0.631 nan 8.290 nan 0.000 0.551 16 I N 1.732 122.312 120.570 0.016 0.000 2.226 16 I HA -0.069 4.098 4.170 -0.005 0.000 0.245 16 I C 3.106 179.231 176.117 0.014 0.000 1.100 16 I CA 1.952 63.264 61.300 0.019 0.000 1.374 16 I CB -0.690 37.326 38.000 0.026 0.000 1.057 16 I HN 0.629 nan 8.210 nan 0.000 0.413 17 G N 0.480 109.287 108.800 0.012 0.000 2.418 17 G HA2 -0.293 3.664 3.960 -0.005 0.000 0.217 17 G HA3 -0.293 3.664 3.960 -0.005 0.000 0.217 17 G C 1.758 176.661 174.900 0.005 0.000 1.158 17 G CA 0.824 45.928 45.100 0.007 0.000 0.771 17 G HN 0.309 nan 8.290 nan 0.000 0.545 18 R N 0.331 120.835 120.500 0.007 0.000 2.081 18 R HA -0.050 4.287 4.340 -0.005 0.000 0.235 18 R C 2.618 178.923 176.300 0.008 0.000 1.131 18 R CA 1.790 57.894 56.100 0.005 0.000 0.960 18 R CB -0.352 29.950 30.300 0.004 0.000 0.856 18 R HN 0.319 nan 8.270 nan 0.000 0.436 19 S N 0.758 116.465 115.700 0.011 0.000 2.383 19 S HA -0.080 4.387 4.470 -0.005 0.000 0.227 19 S C 1.900 176.509 174.600 0.016 0.000 1.026 19 S CA 1.246 59.456 58.200 0.016 0.000 0.981 19 S CB -0.170 63.042 63.200 0.020 0.000 0.818 19 S HN 0.301 nan 8.310 nan 0.000 0.472 20 I N 1.795 122.371 120.570 0.011 0.000 2.179 20 I HA -0.242 3.925 4.170 -0.005 0.000 0.242 20 I C 2.740 178.856 176.117 -0.001 0.000 1.088 20 I CA 1.161 62.464 61.300 0.005 0.000 1.357 20 I CB -0.525 37.471 38.000 -0.006 0.000 1.051 20 I HN 0.275 nan 8.210 nan 0.000 0.409 21 A N 0.890 123.709 122.820 -0.003 0.000 1.883 21 A HA -0.189 4.128 4.320 -0.005 0.000 0.217 21 A C 2.295 179.887 177.584 0.014 0.000 1.186 21 A CA 1.546 53.582 52.037 -0.002 0.000 0.624 21 A CB -0.934 18.065 19.000 -0.002 0.000 0.822 21 A HN 0.392 nan 8.150 nan 0.000 0.444 22 L N -1.282 119.952 121.223 0.017 0.000 2.083 22 L HA -0.214 4.123 4.340 -0.005 0.000 0.209 22 L C 2.851 179.741 176.870 0.033 0.000 1.083 22 L CA 1.597 56.451 54.840 0.024 0.000 0.752 22 L CB -0.374 41.697 42.059 0.020 0.000 0.899 22 L HN 0.429 nan 8.230 nan 0.000 0.433 23 Q N 0.278 120.098 119.800 0.034 0.000 2.123 23 Q HA -0.125 4.212 4.340 -0.005 0.000 0.199 23 Q C 2.159 178.202 176.000 0.071 0.000 0.966 23 Q CA 1.517 57.348 55.803 0.047 0.000 0.845 23 Q CB -0.201 28.564 28.738 0.045 0.000 0.907 23 Q HN 0.439 nan 8.270 nan 0.000 0.439 24 L N -0.455 120.808 121.223 0.066 0.000 2.083 24 L HA -0.144 4.193 4.340 -0.005 0.000 0.209 24 L C 2.315 179.295 176.870 0.184 0.000 1.083 24 L CA 1.008 55.926 54.840 0.129 0.000 0.752 24 L CB -0.742 41.315 42.059 -0.003 0.000 0.899 24 L HN 0.261 nan 8.230 nan 0.000 0.433 25 A N -0.007 122.871 122.820 0.098 0.000 1.883 25 A HA -0.225 4.092 4.320 -0.005 0.000 0.217 25 A C 2.170 179.786 177.584 0.052 0.000 1.186 25 A CA 1.663 53.741 52.037 0.069 0.000 0.624 25 A CB -0.451 18.574 19.000 0.041 0.000 0.822 25 A HN 0.445 nan 8.150 nan 0.000 0.444 26 E N -0.176 120.054 120.200 0.051 0.000 2.153 26 E HA -0.166 4.181 4.350 -0.005 0.000 0.194 26 E C 1.362 177.983 176.600 0.034 0.000 0.988 26 E CA 1.069 57.491 56.400 0.036 0.000 0.811 26 E CB -0.145 29.577 29.700 0.036 0.000 0.746 26 E HN 0.590 nan 8.360 nan 0.000 0.466 27 E N -0.383 119.857 120.200 0.067 0.000 2.511 27 E HA -0.006 4.341 4.350 -0.005 0.000 0.196 27 E C 1.141 177.708 176.600 -0.056 0.000 1.066 27 E CA 0.656 57.086 56.400 0.050 0.000 0.871 27 E CB 0.443 30.232 29.700 0.148 0.000 0.863 27 E HN 0.388 nan 8.360 nan 0.000 0.520 28 G N 0.905 109.673 108.800 -0.052 0.000 2.130 28 G HA2 -0.261 3.696 3.960 -0.005 0.000 0.216 28 G HA3 -0.261 3.696 3.960 -0.005 0.000 0.216 28 G C -0.461 174.297 174.900 -0.237 0.000 0.999 28 G CA -0.350 44.664 45.100 -0.142 0.000 0.686 28 G HN 0.195 nan 8.290 nan 0.000 0.515 29 Y N 1.271 121.531 120.300 -0.067 0.000 2.320 29 Y HA 0.435 4.983 4.550 -0.004 0.000 0.334 29 Y C 0.966 176.770 175.900 -0.161 0.000 1.055 29 Y CA -1.058 56.980 58.100 -0.104 0.000 1.143 29 Y CB 0.776 39.192 38.460 -0.074 0.000 1.193 29 Y HN 0.113 nan 8.280 nan 0.000 0.477 30 N N 2.280 120.895 118.700 -0.142 0.000 2.412 30 N HA 0.087 4.824 4.740 -0.005 0.000 0.254 30 N C -1.006 174.357 175.510 -0.244 0.000 1.232 30 N CA 0.267 53.075 53.050 -0.404 0.000 0.880 30 N CB 1.011 38.820 38.487 -1.130 0.000 1.076 30 N HN 0.263 nan 8.380 nan 0.000 0.458 31 V N 0.962 120.844 119.914 -0.052 0.000 2.483 31 V HA 0.487 4.604 4.120 -0.005 0.000 0.297 31 V C 0.031 176.238 176.094 0.187 0.000 1.027 31 V CA -1.111 61.245 62.300 0.095 0.000 0.855 31 V CB 1.499 33.346 31.823 0.039 0.000 0.995 31 V HN 0.756 nan 8.190 nan 0.000 0.424 32 A N 4.569 127.481 122.820 0.154 0.000 2.328 32 A HA 0.729 5.046 4.320 -0.005 0.000 0.284 32 A C -0.360 177.094 177.584 -0.216 0.000 1.160 32 A CA -0.366 51.488 52.037 -0.304 0.000 0.818 32 A CB 0.865 19.546 19.000 -0.532 0.000 1.087 32 A HN 0.737 nan 8.150 nan 0.000 0.504 33 V N 5.221 124.993 119.914 -0.237 0.000 2.311 33 V HA 0.176 4.293 4.120 -0.005 0.000 0.275 33 V C 0.430 176.511 176.094 -0.021 0.000 1.022 33 V CA -0.815 61.436 62.300 -0.081 0.000 0.830 33 V CB 0.759 32.564 31.823 -0.030 0.000 1.012 33 V HN 0.964 nan 8.190 nan 0.000 0.452 34 N N 5.030 123.719 118.700 -0.017 0.000 2.518 34 N HA 0.401 5.138 4.740 -0.005 0.000 0.283 34 N C -1.113 174.459 175.510 0.103 0.000 1.119 34 N CA -0.143 52.904 53.050 -0.005 0.000 0.983 34 N CB 1.807 40.254 38.487 -0.067 0.000 1.139 34 N HN 0.675 nan 8.380 nan 0.000 0.465 35 Y N -0.701 119.576 120.300 -0.038 0.000 2.625 35 Y HA 0.701 5.248 4.550 -0.004 0.000 0.338 35 Y C -0.254 175.636 175.900 -0.017 0.000 1.123 35 Y CA -0.921 57.165 58.100 -0.024 0.000 1.046 35 Y CB 0.938 39.386 38.460 -0.019 0.000 1.299 35 Y HN 0.388 nan 8.280 nan 0.000 0.464 36 A N 1.173 124.011 122.820 0.031 0.000 1.969 36 A HA 0.492 4.809 4.320 -0.005 0.000 0.205 36 A C 1.453 179.074 177.584 0.063 0.000 1.364 36 A CA 0.868 52.873 52.037 -0.052 0.000 0.756 36 A CB -0.819 18.174 19.000 -0.011 0.000 0.988 36 A HN 1.109 nan 8.150 nan 0.000 0.490 37 G N -1.049 107.865 108.800 0.189 0.000 2.764 37 G HA2 0.253 4.210 3.960 -0.005 0.000 0.218 37 G HA3 0.253 4.210 3.960 -0.005 0.000 0.218 37 G C 0.665 175.712 174.900 0.246 0.000 1.304 37 G CA 0.817 46.025 45.100 0.180 0.000 0.847 37 G HN 0.427 nan 8.290 nan 0.000 0.610 38 S N 1.011 116.795 115.700 0.140 0.000 2.503 38 S HA 0.149 4.616 4.470 -0.005 0.000 0.317 38 S C 1.423 175.883 174.600 -0.232 0.000 1.162 38 S CA -0.069 58.129 58.200 -0.002 0.000 1.124 38 S CB 0.536 63.722 63.200 -0.022 0.000 1.207 38 S HN 0.439 nan 8.310 nan 0.000 0.538 39 K N 3.714 123.938 120.400 -0.293 0.000 2.103 39 K HA -0.098 4.219 4.320 -0.005 0.000 0.204 39 K C 1.868 178.220 176.600 -0.413 0.000 1.052 39 K CA 1.468 57.358 56.287 -0.661 0.000 0.945 39 K CB -0.121 32.240 32.500 -0.233 0.000 0.722 39 K HN 0.758 nan 8.250 nan 0.000 0.443 40 E N 0.503 120.578 120.200 -0.209 0.000 2.077 40 E HA -0.196 4.151 4.350 -0.005 0.000 0.193 40 E C 1.606 178.124 176.600 -0.137 0.000 0.989 40 E CA 1.205 57.525 56.400 -0.134 0.000 0.800 40 E CB 0.216 29.870 29.700 -0.077 0.000 0.746 40 E HN 0.112 nan 8.360 nan 0.000 0.452 41 K N 0.220 120.535 120.400 -0.142 0.000 2.057 41 K HA -0.076 4.241 4.320 -0.005 0.000 0.206 41 K C 2.049 178.568 176.600 -0.135 0.000 1.050 41 K CA 1.104 57.326 56.287 -0.109 0.000 0.935 41 K CB -0.502 31.952 32.500 -0.077 0.000 0.715 41 K HN 0.217 nan 8.250 nan 0.000 0.439 42 A N 1.617 124.289 122.820 -0.246 0.000 1.902 42 A HA -0.171 4.146 4.320 -0.005 0.000 0.217 42 A C 2.035 179.527 177.584 -0.155 0.000 1.181 42 A CA 1.501 53.398 52.037 -0.234 0.000 0.623 42 A CB -0.362 18.338 19.000 -0.500 0.000 0.818 42 A HN 0.385 nan 8.150 nan 0.000 0.443 43 E N -0.362 119.733 120.200 -0.175 0.000 2.208 43 E HA -0.031 4.316 4.350 -0.005 0.000 0.193 43 E C 2.217 178.790 176.600 -0.045 0.000 0.988 43 E CA 0.694 57.045 56.400 -0.083 0.000 0.828 43 E CB -0.215 29.440 29.700 -0.076 0.000 0.763 43 E HN 0.630 nan 8.360 nan 0.000 0.478 44 A N 0.846 123.634 122.820 -0.054 0.000 1.930 44 A HA -0.111 4.206 4.320 -0.005 0.000 0.217 44 A C 2.446 180.019 177.584 -0.019 0.000 1.175 44 A CA 0.877 52.896 52.037 -0.031 0.000 0.627 44 A CB -0.452 18.528 19.000 -0.033 0.000 0.815 44 A HN 0.102 nan 8.150 nan 0.000 0.443 45 V N -0.299 119.600 119.914 -0.026 0.000 2.343 45 V HA -0.220 3.897 4.120 -0.005 0.000 0.247 45 V C 2.553 178.648 176.094 0.002 0.000 1.051 45 V CA 1.861 64.154 62.300 -0.012 0.000 1.036 45 V CB -0.791 31.023 31.823 -0.015 0.000 0.654 45 V HN 0.361 nan 8.190 nan 0.000 0.451 46 V N -0.023 119.893 119.914 0.004 0.000 2.324 46 V HA -0.244 3.873 4.120 -0.005 0.000 0.250 46 V C 2.620 178.737 176.094 0.038 0.000 1.060 46 V CA 1.985 64.304 62.300 0.031 0.000 1.042 46 V CB -0.611 31.241 31.823 0.048 0.000 0.650 46 V HN 0.572 nan 8.190 nan 0.000 0.450 47 E N -0.378 119.837 120.200 0.024 0.000 2.106 47 E HA -0.159 4.188 4.350 -0.005 0.000 0.192 47 E C 2.263 178.876 176.600 0.021 0.000 0.984 47 E CA 0.775 57.190 56.400 0.025 0.000 0.806 47 E CB -0.246 29.463 29.700 0.015 0.000 0.750 47 E HN 0.635 nan 8.360 nan 0.000 0.458 48 E N 0.675 120.884 120.200 0.015 0.000 2.077 48 E HA -0.121 4.227 4.350 -0.005 0.000 0.193 48 E C 2.349 178.961 176.600 0.020 0.000 0.989 48 E CA 0.561 56.969 56.400 0.014 0.000 0.800 48 E CB -0.218 29.488 29.700 0.010 0.000 0.746 48 E HN 0.335 nan 8.360 nan 0.000 0.452 49 I N 1.091 121.675 120.570 0.025 0.000 2.202 49 I HA -0.263 3.904 4.170 -0.005 0.000 0.242 49 I C 2.367 178.504 176.117 0.033 0.000 1.091 49 I CA 1.179 62.497 61.300 0.030 0.000 1.368 49 I CB -0.178 37.844 38.000 0.037 0.000 1.058 49 I HN -0.001 nan 8.210 nan 0.000 0.410 50 K N 0.863 121.288 120.400 0.042 0.000 2.209 50 K HA -0.129 4.188 4.320 -0.005 0.000 0.204 50 K C 2.148 178.765 176.600 0.028 0.000 1.048 50 K CA 1.310 57.623 56.287 0.042 0.000 0.940 50 K CB -0.238 32.293 32.500 0.052 0.000 0.729 50 K HN 0.321 nan 8.250 nan 0.000 0.451 51 A N 1.603 124.437 122.820 0.023 0.000 2.070 51 A HA -0.146 4.171 4.320 -0.005 0.000 0.220 51 A C 1.605 179.198 177.584 0.014 0.000 1.159 51 A CA 1.284 53.331 52.037 0.017 0.000 0.656 51 A CB -0.112 18.897 19.000 0.015 0.000 0.800 51 A HN 0.074 nan 8.150 nan 0.000 0.453 52 K N -1.225 119.184 120.400 0.015 0.000 2.439 52 K HA 0.062 4.379 4.320 -0.005 0.000 0.197 52 K C 1.210 177.814 176.600 0.006 0.000 1.041 52 K CA 0.825 57.119 56.287 0.012 0.000 0.970 52 K CB -0.306 32.203 32.500 0.015 0.000 0.773 52 K HN 0.848 nan 8.250 nan 0.000 0.479 53 G N 1.126 109.931 108.800 0.008 0.000 2.144 53 G HA2 -0.239 3.718 3.960 -0.005 0.000 0.218 53 G HA3 -0.239 3.718 3.960 -0.005 0.000 0.218 53 G C 0.208 175.106 174.900 -0.004 0.000 0.988 53 G CA 0.243 45.344 45.100 0.003 0.000 0.659 53 G HN 0.238 nan 8.290 nan 0.000 0.522 54 V N -2.641 117.272 119.914 -0.002 0.000 3.177 54 V HA 0.904 5.021 4.120 -0.005 0.000 0.319 54 V C 0.176 176.273 176.094 0.006 0.000 1.125 54 V CA -0.764 61.524 62.300 -0.020 0.000 1.029 54 V CB 1.930 33.729 31.823 -0.040 0.000 1.119 54 V HN 0.114 nan 8.190 nan 0.000 0.452 55 D N 0.293 120.684 120.400 -0.015 0.000 2.312 55 D HA 0.684 5.321 4.640 -0.005 0.000 0.248 55 D C -0.431 175.971 176.300 0.171 0.000 1.086 55 D CA 0.472 54.528 54.000 0.092 0.000 0.948 55 D CB 1.719 42.609 40.800 0.150 0.000 1.162 55 D HN 1.002 nan 8.370 nan 0.000 0.446 56 S N 0.695 116.601 115.700 0.344 0.000 2.552 56 S HA 0.694 5.161 4.470 -0.005 0.000 0.272 56 S C -1.815 173.054 174.600 0.449 0.000 1.150 56 S CA -0.769 57.657 58.200 0.377 0.000 0.849 56 S CB 0.210 63.511 63.200 0.168 0.000 1.113 56 S HN 0.404 nan 8.310 nan 0.000 0.458 57 F N 0.579 120.639 119.950 0.183 0.000 2.713 57 F HA 0.911 5.435 4.527 -0.005 0.000 0.311 57 F C -0.835 175.013 175.800 0.081 0.000 1.141 57 F CA -1.011 57.040 58.000 0.086 0.000 0.939 57 F CB 0.844 39.858 39.000 0.024 0.000 1.325 57 F HN 0.728 nan 8.300 nan 0.000 0.453 58 A N 2.059 124.960 122.820 0.135 0.000 2.305 58 A HA 0.802 5.119 4.320 -0.005 0.000 0.322 58 A C -1.375 176.358 177.584 0.247 0.000 1.187 58 A CA -0.748 51.356 52.037 0.112 0.000 0.825 58 A CB 1.120 20.208 19.000 0.147 0.000 1.164 58 A HN 1.003 nan 8.150 nan 0.000 0.498 59 I N 1.103 121.758 120.570 0.142 0.000 2.466 59 I HA 0.336 4.503 4.170 -0.005 0.000 0.289 59 I C -0.258 175.717 176.117 -0.236 0.000 1.026 59 I CA -0.304 61.036 61.300 0.066 0.000 1.078 59 I CB 1.756 39.769 38.000 0.021 0.000 1.249 59 I HN 0.782 nan 8.210 nan 0.000 0.429 60 Q N 6.454 126.008 119.800 -0.410 0.000 2.274 60 Q HA 0.755 5.092 4.340 -0.005 0.000 0.256 60 Q C -1.416 174.356 176.000 -0.380 0.000 0.927 60 Q CA -0.527 54.780 55.803 -0.827 0.000 0.939 60 Q CB 1.340 29.673 28.738 -0.675 0.000 1.201 60 Q HN 0.795 nan 8.270 nan 0.000 0.426 61 A N 3.974 126.587 122.820 -0.344 0.000 2.555 61 A HA 0.293 4.611 4.320 -0.005 0.000 0.297 61 A C -1.523 175.973 177.584 -0.147 0.000 1.060 61 A CA -0.856 51.070 52.037 -0.185 0.000 0.710 61 A CB 1.373 20.294 19.000 -0.132 0.000 1.282 61 A HN 0.755 nan 8.150 nan 0.000 0.399 62 N N 1.816 120.456 118.700 -0.099 0.000 2.411 62 N HA 0.207 4.944 4.740 -0.005 0.000 0.259 62 N C 1.261 176.739 175.510 -0.053 0.000 1.103 62 N CA 0.296 53.307 53.050 -0.066 0.000 0.954 62 N CB 1.414 39.873 38.487 -0.047 0.000 1.085 62 N HN 1.056 nan 8.380 nan 0.000 0.485 63 V N 2.453 122.339 119.914 -0.048 0.000 2.759 63 V HA -0.039 4.078 4.120 -0.005 0.000 0.256 63 V C 1.833 177.913 176.094 -0.023 0.000 1.080 63 V CA 1.720 63.996 62.300 -0.040 0.000 1.101 63 V CB -1.198 30.602 31.823 -0.038 0.000 0.698 63 V HN 0.584 nan 8.190 nan 0.000 0.477 64 A N 0.019 122.828 122.820 -0.017 0.000 2.119 64 A HA -0.072 4.245 4.320 -0.005 0.000 0.217 64 A C 1.390 178.977 177.584 0.005 0.000 1.153 64 A CA 1.188 53.224 52.037 -0.002 0.000 0.692 64 A CB -0.470 18.526 19.000 -0.007 0.000 0.799 64 A HN 0.602 nan 8.150 nan 0.000 0.458 65 D N -0.013 120.381 120.400 -0.009 0.000 2.396 65 D HA 0.512 5.149 4.640 -0.005 0.000 0.225 65 D C 1.220 177.513 176.300 -0.013 0.000 1.121 65 D CA 0.480 54.475 54.000 -0.008 0.000 0.853 65 D CB 1.318 42.107 40.800 -0.018 0.000 1.043 65 D HN 0.122 nan 8.370 nan 0.000 0.500 66 A N 4.377 127.197 122.820 0.001 0.000 1.917 66 A HA -0.220 4.097 4.320 -0.005 0.000 0.219 66 A C 1.709 179.279 177.584 -0.024 0.000 1.182 66 A CA 1.408 53.438 52.037 -0.011 0.000 0.633 66 A CB -0.073 18.935 19.000 0.013 0.000 0.819 66 A HN 0.590 nan 8.150 nan 0.000 0.448 67 D N -0.624 119.766 120.400 -0.017 0.000 2.144 67 D HA -0.104 4.533 4.640 -0.005 0.000 0.200 67 D C 1.914 178.197 176.300 -0.028 0.000 0.978 67 D CA 1.298 55.286 54.000 -0.020 0.000 0.833 67 D CB -0.301 40.491 40.800 -0.014 0.000 0.961 67 D HN 0.655 nan 8.370 nan 0.000 0.470 68 E N 0.434 120.615 120.200 -0.032 0.000 2.106 68 E HA -0.093 4.254 4.350 -0.005 0.000 0.192 68 E C 2.324 178.895 176.600 -0.048 0.000 0.984 68 E CA 0.435 56.809 56.400 -0.042 0.000 0.806 68 E CB 0.211 29.880 29.700 -0.050 0.000 0.750 68 E HN 0.073 nan 8.360 nan 0.000 0.458 69 V N 1.807 121.692 119.914 -0.049 0.000 2.358 69 V HA -0.267 3.850 4.120 -0.005 0.000 0.246 69 V C 2.404 178.466 176.094 -0.053 0.000 1.047 69 V CA 1.906 64.172 62.300 -0.057 0.000 1.035 69 V CB -0.421 31.363 31.823 -0.065 0.000 0.658 69 V HN 0.213 nan 8.190 nan 0.000 0.452 70 K N 0.718 121.088 120.400 -0.049 0.000 2.057 70 K HA -0.060 4.257 4.320 -0.005 0.000 0.207 70 K C 1.270 177.849 176.600 -0.034 0.000 1.049 70 K CA 1.173 57.434 56.287 -0.044 0.000 0.931 70 K CB -0.273 32.204 32.500 -0.039 0.000 0.714 70 K HN 0.463 nan 8.250 nan 0.000 0.440 74 K N 1.501 121.893 120.400 -0.013 0.000 2.097 74 K HA -0.178 4.140 4.320 -0.005 0.000 0.206 74 K C 1.739 178.327 176.600 -0.021 0.000 1.049 74 K CA 1.800 58.078 56.287 -0.016 0.000 0.933 74 K CB 0.172 32.659 32.500 -0.021 0.000 0.717 74 K HN 0.302 nan 8.250 nan 0.000 0.442 75 E N 1.051 121.241 120.200 -0.015 0.000 2.106 75 E HA -0.097 4.250 4.350 -0.005 0.000 0.192 75 E C 1.903 178.485 176.600 -0.029 0.000 0.984 75 E CA 0.749 57.128 56.400 -0.036 0.000 0.806 75 E CB -0.030 29.670 29.700 0.000 0.000 0.750 75 E HN -0.029 nan 8.360 nan 0.000 0.458 76 V N -0.175 119.771 119.914 0.053 0.000 2.295 76 V HA -0.232 3.885 4.120 -0.005 0.000 0.246 76 V C 2.378 178.466 176.094 -0.011 0.000 1.049 76 V CA 1.615 63.932 62.300 0.028 0.000 1.024 76 V CB -0.486 31.361 31.823 0.040 0.000 0.648 76 V HN 0.187 nan 8.190 nan 0.000 0.447 77 V N -0.391 119.539 119.914 0.028 0.000 2.407 77 V HA -0.253 3.864 4.120 -0.005 0.000 0.248 77 V C 2.656 178.766 176.094 0.027 0.000 1.055 77 V CA 2.294 64.625 62.300 0.053 0.000 1.049 77 V CB -0.646 31.198 31.823 0.035 0.000 0.662 77 V HN 0.601 nan 8.190 nan 0.000 0.455 78 S N -1.028 114.657 115.700 -0.026 0.000 2.348 78 S HA -0.229 4.238 4.470 -0.005 0.000 0.221 78 S C 2.083 176.641 174.600 -0.070 0.000 1.033 78 S CA 1.493 59.663 58.200 -0.049 0.000 1.010 78 S CB -0.187 62.966 63.200 -0.078 0.000 0.891 78 S HN 0.577 nan 8.310 nan 0.000 0.442 79 Q N -0.545 119.149 119.800 -0.177 0.000 2.079 79 Q HA 0.021 4.358 4.340 -0.005 0.000 0.200 79 Q C 1.627 177.671 176.000 0.073 0.000 0.974 79 Q CA 1.192 56.851 55.803 -0.240 0.000 0.840 79 Q CB -0.297 28.012 28.738 -0.716 0.000 0.898 79 Q HN 0.602 nan 8.270 nan 0.000 0.430 80 F N -1.468 118.526 119.950 0.073 0.000 2.678 80 F HA 0.284 4.808 4.527 -0.005 0.000 0.291 80 F C 1.706 177.540 175.800 0.056 0.000 1.123 80 F CA 0.606 58.659 58.000 0.088 0.000 1.395 80 F CB -0.017 39.064 39.000 0.134 0.000 1.121 80 F HN 0.207 nan 8.300 nan 0.000 0.592 81 G N 0.292 109.222 108.800 0.217 0.000 2.195 81 G HA2 -0.207 3.750 3.960 -0.005 0.000 0.246 81 G HA3 -0.207 3.750 3.960 -0.005 0.000 0.246 81 G C 0.317 175.287 174.900 0.118 0.000 0.984 81 G CA 0.452 45.629 45.100 0.128 0.000 0.633 81 G HN 0.743 nan 8.290 nan 0.000 0.525 82 S N -1.745 114.054 115.700 0.165 0.000 2.636 82 S HA 0.745 5.212 4.470 -0.005 0.000 0.268 82 S C -1.660 173.037 174.600 0.162 0.000 1.159 82 S CA -0.312 57.965 58.200 0.128 0.000 0.815 82 S CB 2.136 65.397 63.200 0.101 0.000 1.130 82 S HN 1.617 nan 8.310 nan 0.000 0.471 83 L N 1.612 122.903 121.223 0.113 0.000 2.485 83 L HA 0.597 4.934 4.340 -0.005 0.000 0.260 83 L C -0.521 176.392 176.870 0.071 0.000 0.998 83 L CA -0.121 54.783 54.840 0.105 0.000 0.883 83 L CB 1.098 43.199 42.059 0.070 0.000 1.196 83 L HN 0.864 nan 8.230 nan 0.000 0.443 84 D N 2.645 123.098 120.400 0.087 0.000 2.338 84 D HA 0.156 4.793 4.640 -0.005 0.000 0.208 84 D C -0.112 176.196 176.300 0.014 0.000 0.997 84 D CA 0.803 54.852 54.000 0.082 0.000 0.880 84 D CB 1.304 42.211 40.800 0.178 0.000 0.980 84 D HN 0.255 nan 8.370 nan 0.000 0.509 85 V N 1.866 121.744 119.914 -0.061 0.000 2.638 85 V HA 0.320 4.437 4.120 -0.005 0.000 0.306 85 V C -0.994 175.028 176.094 -0.119 0.000 1.052 85 V CA -0.907 61.296 62.300 -0.163 0.000 0.885 85 V CB 2.754 34.317 31.823 -0.433 0.000 0.999 85 V HN -0.050 nan 8.190 nan 0.000 0.424 86 L N 6.341 127.507 121.223 -0.095 0.000 2.349 86 L HA 0.760 5.097 4.340 -0.005 0.000 0.278 86 L C -0.838 175.984 176.870 -0.080 0.000 0.996 86 L CA -0.103 54.692 54.840 -0.075 0.000 0.825 86 L CB 1.856 43.881 42.059 -0.057 0.000 1.243 86 L HN 0.434 nan 8.230 nan 0.000 0.412 87 V N 5.135 125.003 119.914 -0.078 0.000 2.334 87 V HA 0.447 4.564 4.120 -0.005 0.000 0.281 87 V C -0.199 175.864 176.094 -0.051 0.000 1.016 87 V CA -0.668 61.592 62.300 -0.067 0.000 0.832 87 V CB 1.154 32.935 31.823 -0.069 0.000 0.999 87 V HN 0.704 nan 8.190 nan 0.000 0.439 88 N N 4.038 122.711 118.700 -0.046 0.000 2.719 88 N HA 0.113 4.850 4.740 -0.005 0.000 0.243 88 N C 0.762 176.254 175.510 -0.031 0.000 1.104 88 N CA 0.079 53.105 53.050 -0.039 0.000 0.981 88 N CB 0.743 39.206 38.487 -0.040 0.000 1.290 88 N HN 0.773 nan 8.380 nan 0.000 0.513 89 N N 1.035 119.721 118.700 -0.023 0.000 2.368 89 N HA 0.060 4.797 4.740 -0.005 0.000 0.178 89 N C 0.202 175.713 175.510 0.001 0.000 1.076 89 N CA -0.218 52.827 53.050 -0.010 0.000 0.889 89 N CB 0.355 38.839 38.487 -0.006 0.000 1.040 89 N HN 0.368 nan 8.380 nan 0.000 0.463 90 A N -0.154 122.663 122.820 -0.005 0.000 2.540 90 A HA 0.532 4.849 4.320 -0.005 0.000 0.239 90 A C 0.549 178.139 177.584 0.010 0.000 1.061 90 A CA 0.644 52.683 52.037 0.003 0.000 0.758 90 A CB -0.387 18.608 19.000 -0.008 0.000 0.991 90 A HN 0.431 nan 8.150 nan 0.000 0.502 91 G N 0.525 109.344 108.800 0.032 0.000 2.616 91 G HA2 0.567 4.524 3.960 -0.005 0.000 0.294 91 G HA3 0.567 4.524 3.960 -0.005 0.000 0.294 91 G C -0.859 174.090 174.900 0.081 0.000 1.489 91 G CA -0.099 45.036 45.100 0.058 0.000 0.836 91 G HN 1.520 nan 8.290 nan 0.000 0.527 92 I N -1.574 119.053 120.570 0.095 0.000 3.145 92 I HA 0.957 5.124 4.170 -0.005 0.000 0.313 92 I C -0.097 176.082 176.117 0.105 0.000 1.122 92 I CA -1.122 60.218 61.300 0.067 0.000 0.987 92 I CB 2.590 40.605 38.000 0.026 0.000 1.236 92 I HN 0.658 nan 8.210 nan 0.000 0.453 93 T N 0.302 114.860 114.554 0.006 0.000 2.887 93 T HA 0.640 4.987 4.350 -0.005 0.000 0.288 93 T C -0.277 174.412 174.700 -0.019 0.000 1.021 93 T CA -0.900 61.179 62.100 -0.035 0.000 1.000 93 T CB 1.900 70.639 68.868 -0.215 0.000 1.034 93 T HN 0.680 nan 8.240 nan 0.000 0.467 94 R N 2.356 122.856 120.500 0.001 0.000 2.718 94 R HA 0.284 4.621 4.340 -0.005 0.000 0.266 94 R C -1.364 174.947 176.300 0.018 0.000 1.776 94 R CA -0.592 55.513 56.100 0.007 0.000 1.567 94 R CB 0.584 30.897 30.300 0.022 0.000 1.336 94 R HN 0.718 nan 8.270 nan 0.000 0.619 95 D N 1.311 121.708 120.400 -0.006 0.000 2.382 95 D HA 0.236 4.873 4.640 -0.005 0.000 0.245 95 D C 0.131 176.442 176.300 0.018 0.000 1.120 95 D CA 0.609 54.610 54.000 0.001 0.000 0.890 95 D CB 0.890 41.671 40.800 -0.032 0.000 1.201 95 D HN 0.127 nan 8.370 nan 0.000 0.433 96 N N 0.521 119.242 118.700 0.034 0.000 3.171 96 N HA 0.164 4.901 4.740 -0.005 0.000 0.239 96 N C -1.137 174.398 175.510 0.042 0.000 1.275 96 N CA -0.564 52.507 53.050 0.035 0.000 0.920 96 N CB 1.121 39.635 38.487 0.044 0.000 1.554 96 N HN 0.177 nan 8.380 nan 0.000 0.504 97 L N 1.798 123.040 121.223 0.031 0.000 2.506 97 L HA 0.061 4.398 4.340 -0.005 0.000 0.281 97 L C 1.163 178.056 176.870 0.038 0.000 1.228 97 L CA -0.430 54.429 54.840 0.031 0.000 0.850 97 L CB 0.065 42.136 42.059 0.020 0.000 1.110 97 L HN 0.495 nan 8.230 nan 0.000 0.496 103 E N 1.420 121.666 120.200 0.077 0.000 2.118 103 E HA -0.283 4.064 4.350 -0.005 0.000 0.195 103 E C 1.561 178.255 176.600 0.156 0.000 0.992 103 E CA 1.796 58.260 56.400 0.106 0.000 0.804 103 E CB 0.253 29.988 29.700 0.058 0.000 0.741 103 E HN 0.495 nan 8.360 nan 0.000 0.458 104 Q N 0.013 119.876 119.800 0.104 0.000 2.224 104 Q HA -0.192 4.145 4.340 -0.005 0.000 0.203 104 Q C 1.687 177.743 176.000 0.092 0.000 0.970 104 Q CA 1.346 57.202 55.803 0.089 0.000 0.865 104 Q CB 0.128 28.899 28.738 0.055 0.000 0.922 104 Q HN 0.386 nan 8.270 nan 0.000 0.445 105 E N -0.203 120.062 120.200 0.107 0.000 2.072 105 E HA -0.179 4.168 4.350 -0.005 0.000 0.190 105 E C 1.612 178.287 176.600 0.126 0.000 0.982 105 E CA 0.874 57.332 56.400 0.096 0.000 0.803 105 E CB -0.330 29.427 29.700 0.095 0.000 0.755 105 E HN 0.519 nan 8.360 nan 0.000 0.453 106 W N 2.572 123.882 121.300 0.016 0.000 2.353 106 W HA -0.208 4.446 4.660 -0.010 0.000 0.319 106 W C 1.180 177.707 176.519 0.014 0.000 1.207 106 W CA 1.632 58.986 57.345 0.016 0.000 1.291 106 W CB -0.318 29.148 29.460 0.010 0.000 1.159 106 W HN 0.031 nan 8.180 nan 0.000 0.478 107 D N 0.729 121.230 120.400 0.168 0.000 2.104 107 D HA -0.209 4.428 4.640 -0.005 0.000 0.194 107 D C 1.585 177.844 176.300 -0.068 0.000 0.994 107 D CA 2.056 56.090 54.000 0.056 0.000 0.830 107 D CB -0.797 40.081 40.800 0.130 0.000 0.959 107 D HN 0.132 nan 8.370 nan 0.000 0.452 108 D N -0.054 120.326 120.400 -0.034 0.000 2.117 108 D HA -0.097 4.540 4.640 -0.005 0.000 0.197 108 D C 2.294 178.544 176.300 -0.084 0.000 0.987 108 D CA 0.404 54.379 54.000 -0.040 0.000 0.829 108 D CB -0.306 40.488 40.800 -0.011 0.000 0.961 108 D HN 0.077 nan 8.370 nan 0.000 0.460 109 V N 0.717 120.554 119.914 -0.128 0.000 2.307 109 V HA -0.202 3.915 4.120 -0.005 0.000 0.245 109 V C 2.333 178.279 176.094 -0.245 0.000 1.045 109 V CA 0.962 63.171 62.300 -0.151 0.000 1.024 109 V CB -0.273 31.469 31.823 -0.135 0.000 0.651 109 V HN 0.090 nan 8.190 nan 0.000 0.449 110 I N 0.447 120.770 120.570 -0.412 0.000 2.226 110 I HA -0.197 3.970 4.170 -0.005 0.000 0.245 110 I C 2.141 178.140 176.117 -0.196 0.000 1.100 110 I CA 1.535 62.594 61.300 -0.401 0.000 1.374 110 I CB -0.701 36.959 38.000 -0.567 0.000 1.057 110 I HN 0.299 nan 8.210 nan 0.000 0.413 111 D N -0.343 119.975 120.400 -0.137 0.000 2.117 111 D HA -0.120 4.517 4.640 -0.005 0.000 0.198 111 D C 2.241 178.512 176.300 -0.048 0.000 0.982 111 D CA 1.672 55.634 54.000 -0.064 0.000 0.828 111 D CB -0.353 40.426 40.800 -0.034 0.000 0.967 111 D HN 0.281 nan 8.370 nan 0.000 0.464 112 T N 0.640 115.160 114.554 -0.057 0.000 2.770 112 T HA -0.048 4.299 4.350 -0.005 0.000 0.263 112 T C 1.712 176.385 174.700 -0.046 0.000 1.039 112 T CA 0.885 62.961 62.100 -0.039 0.000 1.142 112 T CB -0.204 68.646 68.868 -0.029 0.000 0.868 112 T HN 0.227 nan 8.240 nan 0.000 0.435 113 N N 0.185 118.840 118.700 -0.075 0.000 2.290 113 N HA 0.080 4.817 4.740 -0.005 0.000 0.179 113 N C 1.557 177.010 175.510 -0.094 0.000 1.016 113 N CA 0.552 53.546 53.050 -0.092 0.000 0.871 113 N CB 0.081 38.479 38.487 -0.148 0.000 0.987 113 N HN 0.105 nan 8.380 nan 0.000 0.431 114 L N 1.191 122.356 121.223 -0.098 0.000 2.435 114 L HA 0.157 4.495 4.340 -0.005 0.000 0.195 114 L C 1.995 178.864 176.870 -0.002 0.000 1.072 114 L CA 1.337 56.134 54.840 -0.073 0.000 0.833 114 L CB -0.350 41.641 42.059 -0.114 0.000 1.081 114 L HN -0.188 nan 8.230 nan 0.000 0.485 115 K N -0.610 119.789 120.400 -0.001 0.000 2.148 115 K HA -0.084 4.233 4.320 -0.005 0.000 0.204 115 K C 1.863 178.535 176.600 0.119 0.000 1.050 115 K CA 1.271 57.609 56.287 0.084 0.000 0.942 115 K CB -0.423 32.104 32.500 0.045 0.000 0.724 115 K HN 0.463 nan 8.250 nan 0.000 0.446 116 G N 0.470 109.293 108.800 0.038 0.000 2.418 116 G HA2 -0.207 3.750 3.960 -0.005 0.000 0.217 116 G HA3 -0.207 3.750 3.960 -0.005 0.000 0.217 116 G C 1.442 176.348 174.900 0.011 0.000 1.158 116 G CA 0.900 46.008 45.100 0.014 0.000 0.771 116 G HN 0.192 nan 8.290 nan 0.000 0.545 117 V N 0.484 120.409 119.914 0.020 0.000 2.307 117 V HA -0.099 4.018 4.120 -0.005 0.000 0.245 117 V C 2.316 178.433 176.094 0.038 0.000 1.045 117 V CA 1.751 64.057 62.300 0.010 0.000 1.024 117 V CB -0.672 31.153 31.823 0.002 0.000 0.651 117 V HN 0.400 nan 8.190 nan 0.000 0.449 118 F N 2.079 122.003 119.950 -0.044 0.000 2.091 118 F HA -0.240 4.288 4.527 0.002 0.000 0.299 118 F C 2.289 178.071 175.800 -0.030 0.000 1.103 118 F CA 2.150 60.129 58.000 -0.034 0.000 1.228 118 F CB -0.494 38.487 39.000 -0.031 0.000 0.984 118 F HN 0.181 nan 8.300 nan 0.000 0.477 119 N N 0.304 118.882 118.700 -0.204 0.000 2.069 119 N HA -0.202 4.535 4.740 -0.005 0.000 0.191 119 N C 2.076 177.428 175.510 -0.263 0.000 1.031 119 N CA 1.923 54.795 53.050 -0.297 0.000 0.852 119 N CB -1.172 37.268 38.487 -0.078 0.000 1.018 119 N HN 0.384 nan 8.380 nan 0.000 0.423 120 C N 0.764 119.969 119.300 -0.159 0.000 2.429 120 C HA 0.043 4.500 4.460 -0.005 0.000 0.277 120 C C 2.776 177.680 174.990 -0.143 0.000 1.262 120 C CA -0.017 58.926 59.018 -0.124 0.000 1.733 120 C CB -1.044 26.647 27.740 -0.081 0.000 2.010 120 C HN 0.401 nan 8.230 nan 0.000 0.483 121 I N 0.513 120.988 120.570 -0.158 0.000 2.179 121 I HA -0.287 3.880 4.170 -0.005 0.000 0.242 121 I C 2.793 178.792 176.117 -0.196 0.000 1.088 121 I CA 1.748 62.962 61.300 -0.143 0.000 1.357 121 I CB -0.712 37.227 38.000 -0.101 0.000 1.051 121 I HN 0.474 nan 8.210 nan 0.000 0.409 122 Q N 1.029 120.614 119.800 -0.359 0.000 2.096 122 Q HA -0.228 4.109 4.340 -0.005 0.000 0.204 122 Q C 2.018 177.888 176.000 -0.216 0.000 0.982 122 Q CA 1.490 57.077 55.803 -0.361 0.000 0.850 122 Q CB 0.169 28.509 28.738 -0.664 0.000 0.901 122 Q HN 0.256 nan 8.270 nan 0.000 0.422 123 K N -0.258 120.022 120.400 -0.199 0.000 2.296 123 K HA 0.032 4.349 4.320 -0.005 0.000 0.200 123 K C 1.678 178.227 176.600 -0.086 0.000 1.048 123 K CA 0.947 57.160 56.287 -0.124 0.000 0.966 123 K CB -0.103 32.331 32.500 -0.109 0.000 0.754 123 K HN 0.279 nan 8.250 nan 0.000 0.466 124 A N 0.631 123.398 122.820 -0.087 0.000 2.021 124 A HA -0.043 4.274 4.320 -0.005 0.000 0.216 124 A C 2.177 179.733 177.584 -0.047 0.000 1.163 124 A CA 1.338 53.341 52.037 -0.056 0.000 0.676 124 A CB -0.627 18.341 19.000 -0.054 0.000 0.818 124 A HN 0.214 nan 8.150 nan 0.000 0.453 125 T N 1.233 115.751 114.554 -0.061 0.000 2.665 125 T HA -0.115 4.232 4.350 -0.005 0.000 0.268 125 T C -0.131 174.551 174.700 -0.029 0.000 1.035 125 T CA 2.124 64.198 62.100 -0.045 0.000 1.151 125 T CB -1.148 67.688 68.868 -0.053 0.000 0.862 125 T HN 0.402 nan 8.240 nan 0.000 0.438 126 P HA -0.061 nan 4.420 nan 0.000 0.215 126 P C 0.908 178.202 177.300 -0.010 0.000 1.153 126 P CA 0.986 64.075 63.100 -0.019 0.000 0.853 126 P CB -0.041 31.646 31.700 -0.021 0.000 0.788 130 R N 1.250 121.752 120.500 0.004 0.000 2.096 130 R HA -0.141 4.196 4.340 -0.005 0.000 0.235 130 R C 1.774 178.080 176.300 0.010 0.000 1.127 130 R CA 2.133 58.237 56.100 0.007 0.000 0.968 130 R CB 0.030 30.334 30.300 0.007 0.000 0.861 130 R HN 0.425 nan 8.270 nan 0.000 0.440 131 Q N -0.101 119.706 119.800 0.013 0.000 2.311 131 Q HA 0.027 4.365 4.340 -0.005 0.000 0.203 131 Q C -0.017 175.992 176.000 0.014 0.000 0.954 131 Q CA 0.560 56.373 55.803 0.017 0.000 0.885 131 Q CB 0.317 29.068 28.738 0.023 0.000 0.963 131 Q HN 0.252 nan 8.270 nan 0.000 0.471 132 R N 0.512 121.019 120.500 0.011 0.000 3.525 132 R HA -0.162 4.175 4.340 -0.005 0.000 0.276 132 R C -0.927 175.380 176.300 0.012 0.000 1.116 132 R CA 0.645 56.751 56.100 0.010 0.000 0.745 132 R CB -2.441 27.866 30.300 0.010 0.000 1.185 132 R HN 0.398 nan 8.270 nan 0.000 0.454 133 S N -2.542 113.165 115.700 0.013 0.000 2.597 133 S HA 0.777 5.244 4.470 -0.005 0.000 0.274 133 S C -0.412 174.197 174.600 0.015 0.000 1.132 133 S CA -0.336 57.873 58.200 0.015 0.000 0.835 133 S CB 2.425 65.637 63.200 0.020 0.000 1.092 133 S HN 0.911 nan 8.310 nan 0.000 0.457 134 G N -0.359 108.448 108.800 0.012 0.000 2.347 134 G HA2 0.662 4.619 3.960 -0.005 0.000 0.303 134 G HA3 0.662 4.619 3.960 -0.005 0.000 0.303 134 G C -1.169 173.725 174.900 -0.010 0.000 1.481 134 G CA -0.065 45.039 45.100 0.007 0.000 0.914 134 G HN 1.883 nan 8.290 nan 0.000 0.638 135 A N 0.393 123.197 122.820 -0.026 0.000 2.359 135 A HA 0.827 5.144 4.320 -0.005 0.000 0.303 135 A C -0.536 177.011 177.584 -0.060 0.000 1.066 135 A CA -0.535 51.474 52.037 -0.047 0.000 0.730 135 A CB 0.922 19.887 19.000 -0.059 0.000 1.211 135 A HN 0.904 nan 8.150 nan 0.000 0.439 136 I N 2.842 123.379 120.570 -0.054 0.000 2.354 136 I HA 0.401 4.568 4.170 -0.005 0.000 0.292 136 I C -1.088 174.995 176.117 -0.056 0.000 0.989 136 I CA -0.511 60.755 61.300 -0.055 0.000 1.188 136 I CB 1.648 39.621 38.000 -0.046 0.000 1.342 136 I HN 0.478 nan 8.210 nan 0.000 0.457 137 I N 6.588 127.122 120.570 -0.060 0.000 2.418 137 I HA 0.312 4.479 4.170 -0.005 0.000 0.287 137 I C -0.392 175.697 176.117 -0.047 0.000 1.008 137 I CA -0.344 60.925 61.300 -0.052 0.000 1.104 137 I CB 1.250 39.218 38.000 -0.054 0.000 1.264 137 I HN 0.440 nan 8.210 nan 0.000 0.438 138 N N 6.487 125.161 118.700 -0.044 0.000 2.430 138 N HA 0.420 5.157 4.740 -0.005 0.000 0.292 138 N C -0.973 174.510 175.510 -0.045 0.000 1.051 138 N CA -0.627 52.397 53.050 -0.043 0.000 0.917 138 N CB 2.278 40.740 38.487 -0.042 0.000 1.164 138 N HN 0.332 nan 8.380 nan 0.000 0.484 139 L N 1.481 122.679 121.223 -0.040 0.000 2.281 139 L HA 0.231 4.568 4.340 -0.005 0.000 0.285 139 L C 1.173 178.011 176.870 -0.055 0.000 1.074 139 L CA 0.403 55.222 54.840 -0.035 0.000 0.817 139 L CB 0.774 42.826 42.059 -0.011 0.000 1.168 139 L HN 0.561 nan 8.230 nan 0.000 0.434 140 S N 2.901 118.562 115.700 -0.064 0.000 2.869 140 S HA 0.678 5.145 4.470 -0.005 0.000 0.237 140 S C -0.169 174.407 174.600 -0.042 0.000 1.077 140 S CA -0.183 57.964 58.200 -0.088 0.000 1.140 140 S CB 1.493 64.633 63.200 -0.101 0.000 1.187 140 S HN 0.680 nan 8.310 nan 0.000 0.571 141 S N -1.188 114.496 115.700 -0.028 0.000 2.565 141 S HA 0.298 4.765 4.470 -0.005 0.000 0.274 141 S C 0.311 174.942 174.600 0.052 0.000 1.144 141 S CA 0.029 58.265 58.200 0.061 0.000 0.849 141 S CB 0.864 64.181 63.200 0.194 0.000 1.103 141 S HN 0.867 nan 8.310 nan 0.000 0.455 142 V N 3.948 123.905 119.914 0.071 0.000 2.380 142 V HA -0.134 3.983 4.120 -0.005 0.000 0.251 142 V C 2.207 178.278 176.094 -0.038 0.000 1.063 142 V CA 3.073 65.388 62.300 0.026 0.000 1.055 142 V CB -0.566 31.233 31.823 -0.040 0.000 0.657 142 V HN 1.163 nan 8.190 nan 0.000 0.455 143 V N -0.846 119.101 119.914 0.055 0.000 2.970 143 V HA 0.091 4.208 4.120 -0.005 0.000 0.260 143 V C 2.473 178.578 176.094 0.017 0.000 1.100 143 V CA 1.790 64.130 62.300 0.066 0.000 1.122 143 V CB -1.570 30.363 31.823 0.183 0.000 0.721 143 V HN 0.458 nan 8.190 nan 0.000 0.483 144 G N 0.096 108.890 108.800 -0.010 0.000 2.448 144 G HA2 -0.059 3.899 3.960 -0.005 0.000 0.219 144 G HA3 -0.059 3.899 3.960 -0.005 0.000 0.219 144 G C 1.562 176.418 174.900 -0.073 0.000 1.127 144 G CA 1.030 46.097 45.100 -0.055 0.000 0.766 144 G HN 0.880 nan 8.290 nan 0.000 0.552 145 A N -0.134 122.602 122.820 -0.140 0.000 2.044 145 A HA 0.380 4.697 4.320 -0.005 0.000 0.213 145 A C 2.231 179.602 177.584 -0.355 0.000 1.169 145 A CA 1.536 53.403 52.037 -0.283 0.000 0.724 145 A CB 0.045 18.718 19.000 -0.545 0.000 0.840 145 A HN 0.866 nan 8.150 nan 0.000 0.463 146 V N -4.451 115.291 119.914 -0.287 0.000 3.556 146 V HA 0.573 4.690 4.120 -0.005 0.000 0.287 146 V C 0.902 176.964 176.094 -0.053 0.000 1.422 146 V CA 0.356 62.548 62.300 -0.181 0.000 1.038 146 V CB -0.837 30.878 31.823 -0.180 0.000 0.850 146 V HN 1.618 nan 8.190 nan 0.000 0.437 147 G N 1.200 109.986 108.800 -0.024 0.000 2.787 147 G HA2 -0.032 3.925 3.960 -0.005 0.000 0.685 147 G HA3 -0.032 3.925 3.960 -0.005 0.000 0.685 147 G C -0.800 174.133 174.900 0.055 0.000 1.437 147 G CA 0.111 45.226 45.100 0.026 0.000 0.872 147 G HN 1.262 nan 8.290 nan 0.000 0.566 148 N N 0.190 118.935 118.700 0.074 0.000 2.600 148 N HA 0.566 5.303 4.740 -0.005 0.000 0.272 148 N C -2.894 172.660 175.510 0.072 0.000 1.095 148 N CA -1.067 52.033 53.050 0.084 0.000 0.993 148 N CB 2.012 40.565 38.487 0.111 0.000 1.603 148 N HN 0.416 nan 8.380 nan 0.000 0.526 149 P HA 0.236 nan 4.420 nan 0.000 0.266 149 P C 0.732 178.059 177.300 0.045 0.000 1.195 149 P CA 0.844 63.973 63.100 0.049 0.000 0.768 149 P CB 0.552 32.276 31.700 0.039 0.000 0.838 150 G N 2.076 110.904 108.800 0.047 0.000 2.176 150 G HA2 -0.277 3.680 3.960 -0.005 0.000 0.253 150 G HA3 -0.277 3.680 3.960 -0.005 0.000 0.253 150 G C 0.410 175.341 174.900 0.051 0.000 0.979 150 G CA -0.092 45.031 45.100 0.040 0.000 0.641 150 G HN 0.600 nan 8.290 nan 0.000 0.530 151 Q N -0.713 119.133 119.800 0.076 0.000 2.106 151 Q HA 0.604 4.941 4.340 -0.005 0.000 0.273 151 Q C 1.961 178.052 176.000 0.152 0.000 0.853 151 Q CA 0.346 56.215 55.803 0.109 0.000 1.118 151 Q CB 0.898 29.703 28.738 0.111 0.000 1.240 151 Q HN 0.581 nan 8.270 nan 0.000 0.445 152 A N 1.741 124.651 122.820 0.149 0.000 1.948 152 A HA -0.286 4.031 4.320 -0.005 0.000 0.220 152 A C 1.885 179.611 177.584 0.238 0.000 1.177 152 A CA 2.254 54.402 52.037 0.185 0.000 0.636 152 A CB -0.408 18.705 19.000 0.189 0.000 0.815 152 A HN 0.577 nan 8.150 nan 0.000 0.449 153 N N -1.039 117.801 118.700 0.233 0.000 2.058 153 N HA -0.238 4.499 4.740 -0.005 0.000 0.191 153 N C 1.696 177.163 175.510 -0.072 0.000 1.037 153 N CA 2.058 55.118 53.050 0.017 0.000 0.848 153 N CB -1.056 37.418 38.487 -0.022 0.000 1.021 153 N HN 0.593 nan 8.380 nan 0.000 0.422 154 Y N 1.211 121.467 120.300 -0.074 0.000 2.181 154 Y HA -0.098 4.450 4.550 -0.004 0.000 0.288 154 Y C 2.267 178.136 175.900 -0.052 0.000 1.146 154 Y CA 1.322 59.377 58.100 -0.074 0.000 1.164 154 Y CB -0.099 38.340 38.460 -0.036 0.000 0.982 154 Y HN -0.068 nan 8.280 nan 0.000 0.515 155 V N 0.323 120.286 119.914 0.083 0.000 2.295 155 V HA -0.350 3.767 4.120 -0.005 0.000 0.246 155 V C 2.658 178.717 176.094 -0.059 0.000 1.049 155 V CA 1.777 64.085 62.300 0.013 0.000 1.024 155 V CB -1.538 30.334 31.823 0.081 0.000 0.648 155 V HN 0.575 nan 8.190 nan 0.000 0.447 156 A N 0.778 123.584 122.820 -0.023 0.000 1.908 156 A HA -0.276 4.041 4.320 -0.005 0.000 0.218 156 A C 2.518 180.029 177.584 -0.122 0.000 1.181 156 A CA 2.835 54.860 52.037 -0.020 0.000 0.627 156 A CB -1.033 18.014 19.000 0.077 0.000 0.818 156 A HN 0.665 nan 8.150 nan 0.000 0.445 157 T N -2.882 111.534 114.554 -0.232 0.000 2.857 157 T HA -0.074 4.273 4.350 -0.005 0.000 0.266 157 T C 1.793 176.341 174.700 -0.253 0.000 1.048 157 T CA 1.378 63.323 62.100 -0.259 0.000 1.139 157 T CB -0.161 68.518 68.868 -0.316 0.000 0.874 157 T HN 0.264 nan 8.240 nan 0.000 0.455 158 K N 1.742 121.940 120.400 -0.336 0.000 2.155 158 K HA 0.328 4.645 4.320 -0.005 0.000 0.203 158 K C 2.636 179.145 176.600 -0.152 0.000 1.052 158 K CA 1.214 57.330 56.287 -0.285 0.000 0.948 158 K CB -1.070 31.206 32.500 -0.374 0.000 0.728 158 K HN 0.535 nan 8.250 nan 0.000 0.448 159 A N 0.947 123.699 122.820 -0.113 0.000 1.898 159 A HA -0.029 4.288 4.320 -0.005 0.000 0.216 159 A C 2.466 180.018 177.584 -0.053 0.000 1.181 159 A CA 1.888 53.888 52.037 -0.061 0.000 0.620 159 A CB -1.053 17.926 19.000 -0.035 0.000 0.819 159 A HN 0.345 nan 8.150 nan 0.000 0.442 160 G N -0.575 108.185 108.800 -0.066 0.000 2.422 160 G HA2 -0.112 3.845 3.960 -0.005 0.000 0.218 160 G HA3 -0.112 3.845 3.960 -0.005 0.000 0.218 160 G C 1.471 176.340 174.900 -0.052 0.000 1.146 160 G CA 1.204 46.273 45.100 -0.053 0.000 0.769 160 G HN 0.309 nan 8.290 nan 0.000 0.547 161 V N 1.000 120.870 119.914 -0.073 0.000 2.427 161 V HA -0.120 3.997 4.120 -0.005 0.000 0.248 161 V C 2.760 178.828 176.094 -0.044 0.000 1.051 161 V CA 1.355 63.618 62.300 -0.061 0.000 1.048 161 V CB -0.277 31.493 31.823 -0.089 0.000 0.666 161 V HN 0.410 nan 8.190 nan 0.000 0.456 162 I N 0.523 121.065 120.570 -0.046 0.000 2.252 162 I HA -0.145 4.022 4.170 -0.005 0.000 0.245 162 I C 2.590 178.698 176.117 -0.015 0.000 1.102 162 I CA 1.624 62.906 61.300 -0.029 0.000 1.385 162 I CB -0.910 37.078 38.000 -0.019 0.000 1.064 162 I HN 0.397 nan 8.210 nan 0.000 0.414 163 G N 1.109 109.901 108.800 -0.014 0.000 2.421 163 G HA2 -0.266 3.691 3.960 -0.005 0.000 0.216 163 G HA3 -0.266 3.691 3.960 -0.005 0.000 0.216 163 G C 1.629 176.528 174.900 -0.003 0.000 1.171 163 G CA 0.567 45.663 45.100 -0.006 0.000 0.775 163 G HN 0.228 nan 8.290 nan 0.000 0.543 164 L N 1.143 122.365 121.223 -0.003 0.000 2.046 164 L HA -0.023 4.315 4.340 -0.005 0.000 0.208 164 L C 2.947 179.825 176.870 0.013 0.000 1.077 164 L CA 2.473 57.322 54.840 0.016 0.000 0.747 164 L CB -1.082 40.994 42.059 0.028 0.000 0.896 164 L HN 0.210 nan 8.230 nan 0.000 0.432 165 T N -0.294 114.259 114.554 -0.003 0.000 2.665 165 T HA -0.249 4.098 4.350 -0.005 0.000 0.268 165 T C 1.877 176.572 174.700 -0.009 0.000 1.035 165 T CA 2.021 64.115 62.100 -0.011 0.000 1.151 165 T CB -0.172 68.683 68.868 -0.022 0.000 0.862 165 T HN 0.383 nan 8.240 nan 0.000 0.438 166 K N 0.636 121.033 120.400 -0.006 0.000 2.097 166 K HA 0.041 4.358 4.320 -0.005 0.000 0.205 166 K C 2.809 179.407 176.600 -0.003 0.000 1.050 166 K CA 1.031 57.314 56.287 -0.006 0.000 0.938 166 K CB -0.223 32.276 32.500 -0.002 0.000 0.718 166 K HN 0.110 nan 8.250 nan 0.000 0.442 167 S N 0.524 116.227 115.700 0.005 0.000 2.368 167 S HA -0.086 4.381 4.470 -0.005 0.000 0.224 167 S C 2.032 176.640 174.600 0.014 0.000 1.029 167 S CA 1.133 59.339 58.200 0.011 0.000 0.988 167 S CB -0.133 63.078 63.200 0.018 0.000 0.838 167 S HN 0.398 nan 8.310 nan 0.000 0.462 168 A N 1.144 123.974 122.820 0.016 0.000 1.930 168 A HA 0.205 4.522 4.320 -0.005 0.000 0.217 168 A C 2.338 179.920 177.584 -0.003 0.000 1.175 168 A CA 1.691 53.736 52.037 0.013 0.000 0.627 168 A CB -1.110 17.897 19.000 0.011 0.000 0.815 168 A HN 0.608 nan 8.150 nan 0.000 0.443 169 A N 0.133 122.947 122.820 -0.010 0.000 1.883 169 A HA -0.191 4.126 4.320 -0.005 0.000 0.217 169 A C 2.244 179.816 177.584 -0.019 0.000 1.186 169 A CA 1.603 53.627 52.037 -0.021 0.000 0.624 169 A CB -0.478 18.505 19.000 -0.028 0.000 0.822 169 A HN 0.554 nan 8.150 nan 0.000 0.444 170 R N -0.891 119.601 120.500 -0.013 0.000 2.115 170 R HA -0.094 4.243 4.340 -0.005 0.000 0.230 170 R C 2.192 178.489 176.300 -0.005 0.000 1.111 170 R CA 1.390 57.483 56.100 -0.011 0.000 0.976 170 R CB -0.194 30.102 30.300 -0.007 0.000 0.870 170 R HN 0.752 nan 8.270 nan 0.000 0.445 171 E N 0.610 120.810 120.200 -0.000 0.000 2.158 171 E HA -0.051 4.296 4.350 -0.005 0.000 0.191 171 E C 1.525 178.125 176.600 0.001 0.000 0.982 171 E CA 0.611 57.014 56.400 0.004 0.000 0.823 171 E CB 0.284 29.992 29.700 0.013 0.000 0.766 171 E HN 0.253 nan 8.360 nan 0.000 0.468 172 L N -0.351 120.870 121.223 -0.004 0.000 2.554 172 L HA 0.255 4.592 4.340 -0.005 0.000 0.225 172 L C 2.308 179.174 176.870 -0.008 0.000 1.104 172 L CA 0.274 55.110 54.840 -0.006 0.000 0.866 172 L CB 0.032 42.085 42.059 -0.010 0.000 1.047 172 L HN 0.107 nan 8.230 nan 0.000 0.468 173 A N 1.155 123.968 122.820 -0.011 0.000 1.917 173 A HA -0.264 4.053 4.320 -0.005 0.000 0.219 173 A C 2.491 180.074 177.584 -0.002 0.000 1.182 173 A CA 2.350 54.379 52.037 -0.014 0.000 0.633 173 A CB -0.688 18.298 19.000 -0.024 0.000 0.819 173 A HN 0.511 nan 8.150 nan 0.000 0.448 174 S N -0.858 114.843 115.700 0.001 0.000 2.507 174 S HA -0.044 4.424 4.470 -0.005 0.000 0.235 174 S C 1.395 176.001 174.600 0.009 0.000 0.988 174 S CA 0.996 59.200 58.200 0.007 0.000 0.944 174 S CB -0.225 62.979 63.200 0.007 0.000 0.762 174 S HN 0.611 nan 8.310 nan 0.000 0.526 175 R N 0.442 120.946 120.500 0.006 0.000 2.586 175 R HA 0.382 4.719 4.340 -0.005 0.000 0.336 175 R C 1.030 177.334 176.300 0.007 0.000 1.060 175 R CA 0.289 56.392 56.100 0.007 0.000 1.079 175 R CB 0.451 30.753 30.300 0.004 0.000 1.317 175 R HN 0.476 nan 8.270 nan 0.000 0.568 176 G N 1.292 110.097 108.800 0.009 0.000 2.132 176 G HA2 -0.246 3.711 3.960 -0.005 0.000 0.234 176 G HA3 -0.246 3.711 3.960 -0.005 0.000 0.234 176 G C 0.002 174.905 174.900 0.006 0.000 0.989 176 G CA -0.349 44.758 45.100 0.012 0.000 0.676 176 G HN 0.239 nan 8.290 nan 0.000 0.522 177 I N 1.738 122.307 120.570 -0.002 0.000 2.404 177 I HA 0.528 4.696 4.170 -0.005 0.000 0.293 177 I C 0.758 176.863 176.117 -0.019 0.000 0.992 177 I CA -0.464 60.830 61.300 -0.010 0.000 1.149 177 I CB 2.057 40.050 38.000 -0.012 0.000 1.315 177 I HN 0.232 nan 8.210 nan 0.000 0.446 178 T N 3.032 117.571 114.554 -0.027 0.000 2.902 178 T HA 0.760 5.107 4.350 -0.005 0.000 0.283 178 T C -0.522 174.153 174.700 -0.041 0.000 1.009 178 T CA -0.692 61.385 62.100 -0.039 0.000 1.051 178 T CB 1.765 70.604 68.868 -0.049 0.000 0.999 178 T HN 0.251 nan 8.240 nan 0.000 0.474 179 V N 3.523 123.412 119.914 -0.042 0.000 2.524 179 V HA 0.566 4.683 4.120 -0.005 0.000 0.297 179 V C -0.730 175.340 176.094 -0.039 0.000 1.035 179 V CA -0.900 61.377 62.300 -0.038 0.000 0.867 179 V CB 1.435 33.241 31.823 -0.029 0.000 1.004 179 V HN 0.981 nan 8.190 nan 0.000 0.426 180 N N 1.965 120.641 118.700 -0.040 0.000 2.571 180 N HA 0.876 5.613 4.740 -0.005 0.000 0.273 180 N C -0.768 174.719 175.510 -0.038 0.000 1.340 180 N CA -0.436 52.592 53.050 -0.036 0.000 0.789 180 N CB 2.800 41.267 38.487 -0.033 0.000 1.514 180 N HN 0.781 nan 8.380 nan 0.000 0.499 181 A N 0.230 123.024 122.820 -0.043 0.000 2.423 181 A HA 0.754 5.071 4.320 -0.005 0.000 0.304 181 A C -1.008 176.535 177.584 -0.069 0.000 1.104 181 A CA -0.522 51.480 52.037 -0.057 0.000 0.757 181 A CB 1.267 20.226 19.000 -0.070 0.000 1.313 181 A HN 0.287 nan 8.150 nan 0.000 0.423 182 V N 0.595 120.468 119.914 -0.069 0.000 2.540 182 V HA 0.690 4.807 4.120 -0.005 0.000 0.302 182 V C 0.204 176.239 176.094 -0.098 0.000 1.035 182 V CA -0.207 62.049 62.300 -0.073 0.000 0.873 182 V CB 1.605 33.415 31.823 -0.021 0.000 0.992 182 V HN 1.301 nan 8.190 nan 0.000 0.428 183 A N 6.901 129.625 122.820 -0.160 0.000 2.399 183 A HA 0.815 5.132 4.320 -0.005 0.000 0.327 183 A C -2.761 174.818 177.584 -0.008 0.000 1.367 183 A CA -1.644 50.318 52.037 -0.126 0.000 0.842 183 A CB 0.542 19.364 19.000 -0.295 0.000 1.142 183 A HN 0.597 nan 8.150 nan 0.000 0.495 184 P HA 0.286 nan 4.420 nan 0.000 0.272 184 P C 0.916 178.259 177.300 0.071 0.000 1.223 184 P CA 0.225 63.362 63.100 0.062 0.000 0.784 184 P CB 1.219 32.962 31.700 0.072 0.000 0.923 185 G N 1.169 110.001 108.800 0.054 0.000 3.086 185 G HA2 0.231 4.188 3.960 -0.005 0.000 0.159 185 G HA3 0.231 4.188 3.960 -0.005 0.000 0.159 185 G C -0.800 174.152 174.900 0.086 0.000 1.654 185 G CA -0.221 44.850 45.100 -0.048 0.000 1.078 185 G HN 0.312 nan 8.290 nan 0.000 0.558 186 F N 1.174 121.203 119.950 0.132 0.000 2.413 186 F HA 0.434 4.957 4.527 -0.005 0.000 0.359 186 F C 0.177 176.036 175.800 0.099 0.000 1.122 186 F CA -1.373 56.687 58.000 0.100 0.000 1.160 186 F CB 0.665 39.782 39.000 0.194 0.000 1.146 186 F HN -0.136 nan 8.300 nan 0.000 0.514 187 I N 4.189 124.876 120.570 0.195 0.000 2.404 187 I HA 0.171 4.338 4.170 -0.005 0.000 0.293 187 I C 1.171 177.290 176.117 0.004 0.000 0.992 187 I CA -0.659 60.709 61.300 0.114 0.000 1.149 187 I CB 1.377 39.431 38.000 0.089 0.000 1.315 187 I HN 0.273 nan 8.210 nan 0.000 0.446 188 V N 4.434 124.357 119.914 0.014 0.000 2.370 188 V HA -0.275 3.842 4.120 -0.005 0.000 0.252 188 V C 2.367 178.424 176.094 -0.062 0.000 1.068 188 V CA 2.542 64.809 62.300 -0.055 0.000 1.061 188 V CB -0.634 31.206 31.823 0.028 0.000 0.656 188 V HN 0.973 nan 8.190 nan 0.000 0.455 189 S N -1.542 114.145 115.700 -0.022 0.000 2.515 189 S HA -0.066 4.401 4.470 -0.005 0.000 0.231 189 S C 0.753 175.330 174.600 -0.039 0.000 0.987 189 S CA 0.455 58.641 58.200 -0.024 0.000 0.936 189 S CB -0.324 62.874 63.200 -0.003 0.000 0.766 189 S HN 0.593 nan 8.310 nan 0.000 0.528 193 D N 0.640 120.982 120.400 -0.096 0.000 2.978 193 D HA -0.150 4.487 4.640 -0.005 0.000 0.205 193 D C 1.575 177.840 176.300 -0.060 0.000 1.093 193 D CA 2.086 56.039 54.000 -0.079 0.000 1.006 193 D CB -1.970 38.796 40.800 -0.056 0.000 1.116 193 D HN 1.610 nan 8.370 nan 0.000 0.419 194 A N -0.672 122.111 122.820 -0.061 0.000 2.015 194 A HA 0.447 4.764 4.320 -0.005 0.000 0.219 194 A C 1.459 179.013 177.584 -0.049 0.000 1.163 194 A CA 1.529 53.537 52.037 -0.048 0.000 0.646 194 A CB -0.493 18.479 19.000 -0.047 0.000 0.806 194 A HN 1.700 nan 8.150 nan 0.000 0.448 195 L N -0.221 120.962 121.223 -0.066 0.000 2.456 195 L HA 0.465 4.802 4.340 -0.005 0.000 0.272 195 L C 0.615 177.457 176.870 -0.046 0.000 1.189 195 L CA -0.377 54.424 54.840 -0.065 0.000 0.846 195 L CB -0.476 41.525 42.059 -0.097 0.000 1.111 195 L HN 0.206 nan 8.230 nan 0.000 0.475 196 S N 0.170 115.851 115.700 -0.032 0.000 2.589 196 S HA 0.144 4.612 4.470 -0.005 0.000 0.265 196 S C 0.581 175.179 174.600 -0.003 0.000 1.342 196 S CA -0.221 57.969 58.200 -0.015 0.000 1.005 196 S CB 0.565 63.759 63.200 -0.010 0.000 0.909 196 S HN 0.710 nan 8.310 nan 0.000 0.555 197 D N 0.625 121.030 120.400 0.009 0.000 2.178 197 D HA -0.076 4.561 4.640 -0.005 0.000 0.201 197 D C 1.710 178.029 176.300 0.033 0.000 0.980 197 D CA 1.323 55.340 54.000 0.029 0.000 0.842 197 D CB -0.314 40.502 40.800 0.027 0.000 0.948 197 D HN 0.797 nan 8.370 nan 0.000 0.472 198 E N 0.359 120.570 120.200 0.019 0.000 2.150 198 E HA -0.113 4.234 4.350 -0.005 0.000 0.193 198 E C 1.839 178.452 176.600 0.022 0.000 0.985 198 E CA 0.343 56.754 56.400 0.019 0.000 0.814 198 E CB -0.259 29.447 29.700 0.011 0.000 0.752 198 E HN 0.162 nan 8.360 nan 0.000 0.466 199 L N 0.698 121.927 121.223 0.009 0.000 2.109 199 L HA -0.033 4.304 4.340 -0.005 0.000 0.207 199 L C 1.801 178.683 176.870 0.020 0.000 1.086 199 L CA 1.798 56.636 54.840 -0.003 0.000 0.760 199 L CB -0.353 41.684 42.059 -0.036 0.000 0.910 199 L HN -0.011 nan 8.230 nan 0.000 0.437 200 K N -0.609 119.822 120.400 0.051 0.000 2.026 200 K HA -0.155 4.163 4.320 -0.005 0.000 0.208 200 K C 1.989 178.709 176.600 0.200 0.000 1.048 200 K CA 1.419 57.813 56.287 0.178 0.000 0.929 200 K CB -0.183 32.440 32.500 0.205 0.000 0.713 200 K HN 0.306 nan 8.250 nan 0.000 0.439 201 E N 1.463 121.724 120.200 0.103 0.000 2.058 201 E HA -0.151 4.197 4.350 -0.005 0.000 0.194 201 E C 0.897 177.536 176.600 0.066 0.000 0.997 201 E CA 1.145 57.582 56.400 0.062 0.000 0.801 201 E CB -0.102 29.621 29.700 0.038 0.000 0.746 201 E HN 0.423 nan 8.360 nan 0.000 0.450 205 T N -2.556 112.029 114.554 0.052 0.000 3.007 205 T HA -0.127 4.220 4.350 -0.005 0.000 0.270 205 T C 1.276 176.010 174.700 0.056 0.000 1.107 205 T CA 1.203 63.327 62.100 0.040 0.000 1.118 205 T CB -0.057 68.836 68.868 0.042 0.000 0.889 205 T HN 0.362 nan 8.240 nan 0.000 0.506 206 Q N 0.215 120.076 119.800 0.102 0.000 2.451 206 Q HA 0.323 4.660 4.340 -0.005 0.000 0.206 206 Q C 0.085 176.111 176.000 0.043 0.000 0.947 206 Q CA 0.324 56.182 55.803 0.091 0.000 0.937 206 Q CB 0.127 28.958 28.738 0.156 0.000 1.025 206 Q HN 0.613 nan 8.270 nan 0.000 0.511 207 I N 1.133 121.723 120.570 0.033 0.000 2.354 207 I HA 0.165 4.332 4.170 -0.005 0.000 0.286 207 I C -1.947 174.159 176.117 -0.018 0.000 1.007 207 I CA -2.272 59.028 61.300 -0.000 0.000 1.167 207 I CB 1.670 39.671 38.000 0.001 0.000 1.320 207 I HN -0.194 nan 8.210 nan 0.000 0.458 208 P HA -0.131 nan 4.420 nan 0.000 0.215 208 P C 1.605 178.889 177.300 -0.027 0.000 1.153 208 P CA 1.296 64.383 63.100 -0.022 0.000 0.853 208 P CB 0.261 31.947 31.700 -0.023 0.000 0.788 209 L N -1.787 119.419 121.223 -0.027 0.000 2.549 209 L HA 0.014 4.351 4.340 -0.005 0.000 0.229 209 L C 1.115 177.956 176.870 -0.048 0.000 1.158 209 L CA 0.537 55.359 54.840 -0.030 0.000 0.842 209 L CB -0.925 41.123 42.059 -0.019 0.000 0.952 209 L HN -0.003 nan 8.230 nan 0.000 0.452 210 A N 1.206 123.986 122.820 -0.066 0.000 2.832 210 A HA -0.247 4.070 4.320 -0.005 0.000 0.280 210 A C 0.618 178.102 177.584 -0.166 0.000 1.464 210 A CA 1.574 53.548 52.037 -0.105 0.000 0.804 210 A CB -1.868 17.087 19.000 -0.074 0.000 1.020 210 A HN 0.709 nan 8.150 nan 0.000 0.563 211 R N -2.378 118.015 120.500 -0.178 0.000 2.707 211 R HA 0.781 5.118 4.340 -0.005 0.000 0.272 211 R C -0.713 175.469 176.300 -0.197 0.000 1.011 211 R CA -1.023 54.939 56.100 -0.230 0.000 0.893 211 R CB 0.767 31.017 30.300 -0.083 0.000 1.233 211 R HN 0.252 nan 8.270 nan 0.000 0.464 212 F N 0.545 120.540 119.950 0.075 0.000 2.406 212 F HA 0.466 4.990 4.527 -0.005 0.000 0.327 212 F C 1.500 177.343 175.800 0.071 0.000 1.153 212 F CA 0.711 58.771 58.000 0.099 0.000 1.218 212 F CB 0.705 39.763 39.000 0.096 0.000 1.215 212 F HN 0.769 nan 8.300 nan 0.000 0.570 213 G N 0.227 109.199 108.800 0.287 0.000 2.547 213 G HA2 0.533 4.490 3.960 -0.005 0.000 0.291 213 G HA3 0.533 4.490 3.960 -0.005 0.000 0.291 213 G C -1.172 173.813 174.900 0.141 0.000 1.211 213 G CA -0.689 44.510 45.100 0.164 0.000 0.950 213 G HN 0.565 nan 8.290 nan 0.000 0.504 214 Q N -0.998 118.858 119.800 0.094 0.000 2.351 214 Q HA 0.226 4.563 4.340 -0.005 0.000 0.273 214 Q C 0.024 176.059 176.000 0.058 0.000 1.077 214 Q CA -0.987 54.859 55.803 0.072 0.000 0.843 214 Q CB 2.175 30.948 28.738 0.059 0.000 1.367 214 Q HN 0.434 nan 8.270 nan 0.000 0.449 215 D N 0.724 121.151 120.400 0.046 0.000 2.133 215 D HA -0.184 4.453 4.640 -0.005 0.000 0.195 215 D C 1.853 178.175 176.300 0.037 0.000 0.997 215 D CA 2.357 56.379 54.000 0.038 0.000 0.840 215 D CB -0.267 40.550 40.800 0.028 0.000 0.947 215 D HN 0.765 nan 8.370 nan 0.000 0.452 216 T N -1.047 113.528 114.554 0.036 0.000 2.833 216 T HA -0.148 4.199 4.350 -0.005 0.000 0.269 216 T C 1.435 176.157 174.700 0.036 0.000 1.054 216 T CA 1.116 63.236 62.100 0.034 0.000 1.135 216 T CB -0.152 68.734 68.868 0.031 0.000 0.869 216 T HN 0.002 nan 8.240 nan 0.000 0.466 217 D N 1.407 121.830 120.400 0.040 0.000 2.144 217 D HA -0.042 4.596 4.640 -0.005 0.000 0.199 217 D C 2.080 178.405 176.300 0.041 0.000 0.984 217 D CA 0.865 54.889 54.000 0.039 0.000 0.834 217 D CB -0.088 40.739 40.800 0.045 0.000 0.955 217 D HN 0.353 nan 8.370 nan 0.000 0.465 218 I N 1.354 121.950 120.570 0.043 0.000 2.233 218 I HA -0.114 4.053 4.170 -0.005 0.000 0.243 218 I C 2.625 178.765 176.117 0.039 0.000 1.093 218 I CA 0.448 61.772 61.300 0.040 0.000 1.380 218 I CB -1.477 36.547 38.000 0.039 0.000 1.067 218 I HN -0.143 nan 8.210 nan 0.000 0.413 219 A N 1.432 124.274 122.820 0.036 0.000 1.908 219 A HA -0.236 4.082 4.320 -0.005 0.000 0.218 219 A C 2.110 179.724 177.584 0.050 0.000 1.181 219 A CA 1.999 54.058 52.037 0.036 0.000 0.627 219 A CB -0.774 18.245 19.000 0.032 0.000 0.818 219 A HN 0.433 nan 8.150 nan 0.000 0.445 220 N N -0.462 118.270 118.700 0.053 0.000 2.166 220 N HA -0.095 4.642 4.740 -0.005 0.000 0.186 220 N C 1.714 177.285 175.510 0.102 0.000 1.019 220 N CA 1.871 54.961 53.050 0.068 0.000 0.856 220 N CB -0.691 37.823 38.487 0.045 0.000 0.993 220 N HN 0.520 nan 8.380 nan 0.000 0.426 221 T N 0.856 115.464 114.554 0.090 0.000 2.812 221 T HA -0.010 4.338 4.350 -0.005 0.000 0.264 221 T C 2.197 176.991 174.700 0.157 0.000 1.042 221 T CA 0.603 62.784 62.100 0.134 0.000 1.140 221 T CB -0.224 68.697 68.868 0.087 0.000 0.870 221 T HN -0.049 nan 8.240 nan 0.000 0.445 222 V N 1.947 121.911 119.914 0.084 0.000 2.287 222 V HA -0.210 3.907 4.120 -0.005 0.000 0.248 222 V C 2.916 179.038 176.094 0.047 0.000 1.053 222 V CA 1.836 64.162 62.300 0.044 0.000 1.027 222 V CB -1.234 30.594 31.823 0.010 0.000 0.646 222 V HN 0.532 nan 8.190 nan 0.000 0.447 223 A N -0.501 122.364 122.820 0.076 0.000 1.933 223 A HA -0.247 4.070 4.320 -0.005 0.000 0.218 223 A C 2.103 179.766 177.584 0.133 0.000 1.175 223 A CA 2.047 54.139 52.037 0.091 0.000 0.628 223 A CB -0.710 18.355 19.000 0.108 0.000 0.814 223 A HN 0.552 nan 8.150 nan 0.000 0.444 224 F N 0.724 120.693 119.950 0.031 0.000 2.069 224 F HA -0.153 4.371 4.527 -0.005 0.000 0.298 224 F C 1.846 177.665 175.800 0.032 0.000 1.113 224 F CA 1.821 59.841 58.000 0.034 0.000 1.214 224 F CB -0.454 38.562 39.000 0.026 0.000 0.978 224 F HN 0.138 nan 8.300 nan 0.000 0.474 225 L N 0.071 121.199 121.223 -0.157 0.000 2.131 225 L HA -0.163 4.175 4.340 -0.005 0.000 0.210 225 L C 2.543 179.297 176.870 -0.194 0.000 1.092 225 L CA 1.079 55.765 54.840 -0.255 0.000 0.759 225 L CB -1.058 40.956 42.059 -0.075 0.000 0.903 225 L HN 0.288 nan 8.230 nan 0.000 0.435 226 A N -0.675 122.080 122.820 -0.109 0.000 2.238 226 A HA 0.041 4.358 4.320 -0.005 0.000 0.208 226 A C 1.305 178.902 177.584 0.020 0.000 1.177 226 A CA 0.586 52.579 52.037 -0.073 0.000 0.804 226 A CB -0.340 18.579 19.000 -0.135 0.000 0.823 226 A HN 0.444 nan 8.150 nan 0.000 0.482 227 S N -1.231 114.443 115.700 -0.042 0.000 2.713 227 S HA 0.338 4.805 4.470 -0.005 0.000 0.283 227 S C 0.168 174.735 174.600 -0.056 0.000 1.161 227 S CA -0.354 57.848 58.200 0.003 0.000 0.999 227 S CB 0.930 64.137 63.200 0.011 0.000 1.039 227 S HN 0.170 nan 8.310 nan 0.000 0.548 228 D N 0.403 120.792 120.400 -0.019 0.000 2.350 228 D HA 0.024 4.661 4.640 -0.005 0.000 0.216 228 D C 1.180 177.457 176.300 -0.037 0.000 0.968 228 D CA 0.731 54.718 54.000 -0.023 0.000 0.894 228 D CB -0.151 40.646 40.800 -0.005 0.000 0.909 228 D HN 0.426 nan 8.370 nan 0.000 0.520 229 K N 0.410 120.778 120.400 -0.053 0.000 2.360 229 K HA 0.015 4.332 4.320 -0.005 0.000 0.201 229 K C 1.216 177.728 176.600 -0.146 0.000 1.046 229 K CA 0.515 56.789 56.287 -0.023 0.000 0.945 229 K CB 0.120 32.690 32.500 0.117 0.000 0.750 229 K HN 0.027 nan 8.250 nan 0.000 0.464 230 A N 0.491 123.128 122.820 -0.305 0.000 2.606 230 A HA 0.082 4.399 4.320 -0.005 0.000 0.290 230 A C 1.095 178.601 177.584 -0.130 0.000 1.174 230 A CA -0.418 51.407 52.037 -0.353 0.000 0.958 230 A CB -0.192 18.373 19.000 -0.726 0.000 1.194 230 A HN 0.286 nan 8.150 nan 0.000 0.526 231 K N -1.595 118.780 120.400 -0.041 0.000 2.362 231 K HA -0.108 4.210 4.320 -0.005 0.000 0.200 231 K C 0.932 177.595 176.600 0.106 0.000 1.046 231 K CA 1.273 57.571 56.287 0.019 0.000 0.952 231 K CB -0.275 32.245 32.500 0.033 0.000 0.753 231 K HN 0.353 nan 8.250 nan 0.000 0.466 232 Y N 1.588 121.868 120.300 -0.034 0.000 2.485 232 Y HA 0.378 4.926 4.550 -0.004 0.000 0.260 232 Y C -0.161 175.734 175.900 -0.008 0.000 1.173 232 Y CA -1.413 56.679 58.100 -0.013 0.000 1.252 232 Y CB 0.460 38.921 38.460 0.002 0.000 1.123 232 Y HN -0.101 nan 8.280 nan 0.000 0.524 233 I N 0.775 121.330 120.570 -0.026 0.000 2.312 233 I HA 0.296 4.463 4.170 -0.005 0.000 0.290 233 I C 0.072 176.134 176.117 -0.091 0.000 1.008 233 I CA -0.182 61.080 61.300 -0.062 0.000 1.226 233 I CB 1.357 39.349 38.000 -0.013 0.000 1.371 233 I HN -0.089 nan 8.210 nan 0.000 0.468 234 T N 3.421 117.907 114.554 -0.113 0.000 2.932 234 T HA 0.546 4.893 4.350 -0.005 0.000 0.318 234 T C 0.402 175.060 174.700 -0.069 0.000 1.265 234 T CA 0.331 62.379 62.100 -0.087 0.000 1.036 234 T CB 1.551 70.363 68.868 -0.093 0.000 1.209 234 T HN 0.935 nan 8.240 nan 0.000 0.484 235 G N 2.481 111.252 108.800 -0.047 0.000 2.162 235 G HA2 -0.174 3.783 3.960 -0.005 0.000 0.260 235 G HA3 -0.174 3.783 3.960 -0.005 0.000 0.260 235 G C -0.048 174.840 174.900 -0.019 0.000 0.976 235 G CA 0.211 45.291 45.100 -0.032 0.000 0.655 235 G HN 0.717 nan 8.290 nan 0.000 0.533 236 Q N 0.286 120.076 119.800 -0.016 0.000 2.214 236 Q HA 0.638 4.975 4.340 -0.005 0.000 0.251 236 Q C -0.123 175.874 176.000 -0.005 0.000 0.936 236 Q CA -0.015 55.790 55.803 0.003 0.000 0.894 236 Q CB 1.476 30.224 28.738 0.016 0.000 1.252 236 Q HN 0.213 nan 8.270 nan 0.000 0.448 237 T N 2.342 116.898 114.554 0.003 0.000 2.791 237 T HA 0.462 4.809 4.350 -0.005 0.000 0.288 237 T C 0.051 174.702 174.700 -0.082 0.000 0.999 237 T CA -0.542 61.515 62.100 -0.072 0.000 0.952 237 T CB 0.485 69.289 68.868 -0.106 0.000 0.938 237 T HN 0.252 nan 8.240 nan 0.000 0.444 238 I N 4.245 124.759 120.570 -0.093 0.000 2.304 238 I HA 0.216 4.383 4.170 -0.005 0.000 0.291 238 I C 0.573 176.626 176.117 -0.107 0.000 1.018 238 I CA -0.649 60.640 61.300 -0.019 0.000 1.260 238 I CB 0.271 38.297 38.000 0.044 0.000 1.390 238 I HN 0.569 nan 8.210 nan 0.000 0.475 239 H N 5.688 124.797 119.070 0.065 0.000 2.668 239 H HA 0.348 4.901 4.556 -0.005 0.000 0.303 239 H C -0.492 174.864 175.328 0.048 0.000 1.074 239 H CA -0.334 55.758 56.048 0.073 0.000 1.406 239 H CB 2.084 31.921 29.762 0.125 0.000 1.442 239 H HN 0.242 nan 8.280 nan 0.000 0.482 240 V N 4.997 124.983 119.914 0.120 0.000 2.276 240 V HA 0.047 4.164 4.120 -0.005 0.000 0.268 240 V C 0.185 176.326 176.094 0.077 0.000 1.032 240 V CA -0.633 61.715 62.300 0.079 0.000 0.810 240 V CB 0.341 32.197 31.823 0.054 0.000 1.060 240 V HN 0.822 nan 8.190 nan 0.000 0.446 241 N N 1.648 120.391 118.700 0.071 0.000 2.110 241 N HA 0.193 4.930 4.740 -0.005 0.000 0.230 241 N C 0.990 176.511 175.510 0.018 0.000 1.353 241 N CA 0.304 53.379 53.050 0.042 0.000 0.807 241 N CB 0.636 39.150 38.487 0.045 0.000 1.244 241 N HN 0.665 nan 8.380 nan 0.000 0.504 242 G N -0.641 108.174 108.800 0.024 0.000 2.166 242 G HA2 0.218 4.175 3.960 -0.005 0.000 0.260 242 G HA3 0.218 4.175 3.960 -0.005 0.000 0.260 242 G C 0.746 175.642 174.900 -0.007 0.000 0.986 242 G CA 0.631 45.737 45.100 0.010 0.000 0.683 242 G HN 1.500 nan 8.290 nan 0.000 0.527 245 Y N 0.000 120.233 120.300 -0.112 0.000 2.660 245 Y HA 0.000 4.547 4.550 -0.004 0.000 0.201 245 Y CA 0.000 58.014 58.100 -0.143 0.000 1.940 245 Y CB 0.000 38.355 38.460 -0.174 0.000 1.050 245 Y HN 0.000 nan 8.280 nan 0.000 0.758