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 2fyu_1_E DATA FIRST_RESID 1 DATA SEQUENCE SHTDIKVPDF SDYRRPEVLD STKSSKESSE ARKGFSYLVT ATTTVGVAYA DATA SEQUENCE AKNVVSQFVS SMSASADVLA MSKIEIKLSD IPEGKNMAFK WRGKPLFVRH DATA SEQUENCE RTKKEIDQEA AVEVSQLRDP QHDLERVKKP EWVILIGVCT HLGcVPIANA DATA SEQUENCE GDFGGYYCPc HGSHYDASGR IRKGPAPLNL EVPSYEFTSD DMVIVG 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 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.611 174.600 0.018 0.000 1.055 1 S CA 0.000 58.197 58.200 -0.005 0.000 1.107 1 S CB 0.000 63.219 63.200 0.032 0.000 0.593 2 H N 1.855 120.929 119.070 0.006 0.000 2.457 2 H HA -0.047 4.509 4.556 0.000 0.000 0.297 2 H C 1.761 177.094 175.328 0.009 0.000 1.092 2 H CA 2.177 58.229 56.048 0.007 0.000 1.309 2 H CB -1.209 28.557 29.762 0.007 0.000 1.382 2 H HN 0.568 nan 8.280 nan 0.000 0.535 3 T N -0.541 113.712 114.554 -0.502 0.000 2.897 3 T HA -0.138 4.212 4.350 0.000 0.000 0.271 3 T C 1.179 175.805 174.700 -0.123 0.000 1.084 3 T CA 1.238 63.145 62.100 -0.322 0.000 1.123 3 T CB -0.249 68.438 68.868 -0.301 0.000 0.865 3 T HN 0.315 nan 8.240 nan 0.000 0.496 4 D N 1.287 121.642 120.400 -0.075 0.000 2.350 4 D HA 0.073 4.713 4.640 0.000 0.000 0.216 4 D C 0.537 176.834 176.300 -0.005 0.000 0.968 4 D CA 0.319 54.302 54.000 -0.028 0.000 0.894 4 D CB -0.402 40.390 40.800 -0.014 0.000 0.909 4 D HN 0.467 nan 8.370 nan 0.000 0.520 5 I N 1.657 122.230 120.570 0.006 0.000 2.349 5 I HA -0.021 4.149 4.170 0.000 0.000 0.302 5 I C 0.835 176.969 176.117 0.028 0.000 1.180 5 I CA 0.077 61.395 61.300 0.031 0.000 1.405 5 I CB 0.001 38.037 38.000 0.061 0.000 1.474 5 I HN -0.336 nan 8.210 nan 0.000 0.632 6 K N 4.319 124.734 120.400 0.025 0.000 2.185 6 K HA 0.413 4.733 4.320 0.000 0.000 0.271 6 K C -0.540 176.092 176.600 0.053 0.000 1.013 6 K CA -0.611 55.697 56.287 0.034 0.000 0.943 6 K CB 1.165 33.680 32.500 0.025 0.000 0.998 6 K HN 0.194 nan 8.250 nan 0.000 0.468 7 V N 5.997 125.956 119.914 0.074 0.000 2.508 7 V HA 0.123 4.243 4.120 0.000 0.000 0.281 7 V C -1.890 174.281 176.094 0.129 0.000 1.041 7 V CA -1.409 60.964 62.300 0.121 0.000 1.016 7 V CB 0.619 32.528 31.823 0.143 0.000 0.984 7 V HN 0.819 nan 8.190 nan 0.000 0.478 8 P HA 0.134 nan 4.420 nan 0.000 0.272 8 P C -0.571 176.743 177.300 0.024 0.000 1.223 8 P CA -0.476 62.630 63.100 0.011 0.000 0.784 8 P CB 0.308 31.948 31.700 -0.100 0.000 0.923 9 D N 0.544 120.938 120.400 -0.011 0.000 2.451 9 D HA -0.020 4.620 4.640 0.000 0.000 0.254 9 D C -0.295 175.991 176.300 -0.023 0.000 1.204 9 D CA 0.440 54.461 54.000 0.035 0.000 0.896 9 D CB -0.176 40.633 40.800 0.014 0.000 1.136 9 D HN 0.208 nan 8.370 nan 0.000 0.499 10 F N 1.747 121.753 119.950 0.093 0.000 2.641 10 F HA 0.100 4.627 4.527 0.000 0.000 0.302 10 F C 2.281 178.171 175.800 0.150 0.000 1.098 10 F CA -0.254 57.843 58.000 0.161 0.000 1.318 10 F CB 0.276 39.339 39.000 0.104 0.000 1.035 10 F HN 0.303 nan 8.300 nan 0.000 0.551 11 S N 0.040 115.864 115.700 0.206 0.000 2.402 11 S HA -0.271 4.199 4.470 0.000 0.000 0.233 11 S C 1.613 176.245 174.600 0.054 0.000 1.030 11 S CA 1.795 60.061 58.200 0.109 0.000 1.003 11 S CB -0.300 62.932 63.200 0.052 0.000 0.813 11 S HN 0.429 nan 8.310 nan 0.000 0.477 12 D N -0.486 119.906 120.400 -0.012 0.000 2.182 12 D HA -0.094 4.546 4.640 0.000 0.000 0.201 12 D C 1.107 177.274 176.300 -0.223 0.000 0.986 12 D CA 1.178 55.047 54.000 -0.219 0.000 0.847 12 D CB -0.002 40.501 40.800 -0.495 0.000 0.942 12 D HN 0.541 nan 8.370 nan 0.000 0.467 13 Y N -0.704 119.649 120.300 0.090 0.000 2.442 13 Y HA 0.321 4.871 4.550 0.000 0.000 0.250 13 Y C 0.464 176.419 175.900 0.092 0.000 1.113 13 Y CA -0.276 57.890 58.100 0.109 0.000 1.273 13 Y CB 0.363 38.936 38.460 0.189 0.000 1.138 13 Y HN -0.355 nan 8.280 nan 0.000 0.522 14 R N 1.654 122.292 120.500 0.229 0.000 2.389 14 R HA 0.209 4.549 4.340 0.000 0.000 0.295 14 R C 0.138 176.481 176.300 0.072 0.000 1.075 14 R CA -0.454 55.726 56.100 0.133 0.000 1.005 14 R CB 0.502 30.869 30.300 0.112 0.000 0.987 14 R HN 0.119 nan 8.270 nan 0.000 0.452 15 R N 3.843 124.371 120.500 0.045 0.000 2.566 15 R HA -0.079 4.261 4.340 0.000 0.000 0.273 15 R C -1.256 175.040 176.300 -0.007 0.000 0.981 15 R CA -0.706 55.397 56.100 0.005 0.000 1.091 15 R CB 0.219 30.514 30.300 -0.009 0.000 0.924 15 R HN 0.507 nan 8.270 nan 0.000 0.411 16 P HA -0.147 nan 4.420 nan 0.000 0.222 16 P C 0.147 177.433 177.300 -0.024 0.000 1.147 16 P CA 1.280 64.365 63.100 -0.026 0.000 0.790 16 P CB 0.278 31.953 31.700 -0.042 0.000 0.780 17 E N -0.172 120.010 120.200 -0.030 0.000 2.268 17 E HA -0.071 4.279 4.350 0.000 0.000 0.195 17 E C 1.501 178.094 176.600 -0.012 0.000 0.995 17 E CA 0.979 57.365 56.400 -0.024 0.000 0.836 17 E CB -0.270 29.412 29.700 -0.030 0.000 0.763 17 E HN 0.252 nan 8.360 nan 0.000 0.491 18 V N -2.572 117.339 119.914 -0.006 0.000 3.159 18 V HA 0.264 4.384 4.120 0.000 0.000 0.333 18 V C 1.155 177.256 176.094 0.012 0.000 1.424 18 V CA -0.131 62.170 62.300 0.001 0.000 1.125 18 V CB -0.272 31.550 31.823 -0.003 0.000 1.075 18 V HN 0.090 nan 8.190 nan 0.000 0.482 19 L N -0.224 121.006 121.223 0.012 0.000 2.179 19 L HA 0.167 4.507 4.340 0.000 0.000 0.208 19 L C 1.303 178.183 176.870 0.016 0.000 1.096 19 L CA 1.146 55.998 54.840 0.020 0.000 0.779 19 L CB -0.070 41.997 42.059 0.013 0.000 0.922 19 L HN 0.355 nan 8.230 nan 0.000 0.443 20 D N -0.295 120.111 120.400 0.009 0.000 2.346 20 D HA -0.014 4.626 4.640 0.000 0.000 0.260 20 D C 0.959 177.265 176.300 0.009 0.000 1.252 20 D CA 0.219 54.224 54.000 0.007 0.000 0.895 20 D CB 1.622 42.424 40.800 0.002 0.000 1.097 20 D HN -0.064 nan 8.370 nan 0.000 0.489 21 S N 1.700 117.408 115.700 0.012 0.000 2.419 21 S HA -0.143 4.327 4.470 0.000 0.000 0.233 21 S C 1.876 176.482 174.600 0.009 0.000 1.016 21 S CA 1.536 59.744 58.200 0.013 0.000 0.974 21 S CB 0.113 63.324 63.200 0.017 0.000 0.786 21 S HN 0.748 nan 8.310 nan 0.000 0.492 22 T N -1.378 113.180 114.554 0.006 0.000 3.107 22 T HA 0.251 4.601 4.350 0.000 0.000 0.249 22 T C 0.431 175.132 174.700 0.003 0.000 1.096 22 T CA -0.001 62.102 62.100 0.004 0.000 1.012 22 T CB 0.053 68.924 68.868 0.004 0.000 0.977 22 T HN 0.013 nan 8.240 nan 0.000 0.527 23 K N 2.179 122.580 120.400 0.002 0.000 2.183 23 K HA 0.403 4.723 4.320 0.000 0.000 0.274 23 K C -0.107 176.494 176.600 0.001 0.000 1.009 23 K CA -0.351 55.936 56.287 0.001 0.000 0.888 23 K CB 1.505 34.005 32.500 -0.000 0.000 1.078 23 K HN 0.165 nan 8.250 nan 0.000 0.459 24 S N 1.474 117.175 115.700 0.000 0.000 2.546 24 S HA -0.032 4.438 4.470 0.000 0.000 0.290 24 S C 1.018 175.618 174.600 -0.002 0.000 1.290 24 S CA -0.113 58.087 58.200 -0.000 0.000 1.069 24 S CB 0.425 63.626 63.200 0.000 0.000 0.846 24 S HN 0.625 nan 8.310 nan 0.000 0.495 25 S N 4.960 120.659 115.700 -0.003 0.000 2.428 25 S HA -0.016 4.454 4.470 0.000 0.000 0.230 25 S C 1.855 176.453 174.600 -0.003 0.000 1.014 25 S CA 0.448 58.645 58.200 -0.005 0.000 0.957 25 S CB -0.086 63.109 63.200 -0.009 0.000 0.784 25 S HN 0.712 nan 8.310 nan 0.000 0.499 26 K N 1.204 121.603 120.400 -0.001 0.000 2.127 26 K HA -0.214 4.106 4.320 0.000 0.000 0.208 26 K C 1.814 178.416 176.600 0.004 0.000 1.047 26 K CA 1.470 57.758 56.287 0.003 0.000 0.927 26 K CB -0.213 32.289 32.500 0.003 0.000 0.716 26 K HN 0.370 nan 8.250 nan 0.000 0.450 27 E N -0.096 120.106 120.200 0.002 0.000 2.265 27 E HA -0.113 4.237 4.350 0.000 0.000 0.196 27 E C 1.588 178.189 176.600 0.002 0.000 0.996 27 E CA 1.426 57.827 56.400 0.002 0.000 0.832 27 E CB 0.193 29.893 29.700 0.000 0.000 0.756 27 E HN 0.335 nan 8.360 nan 0.000 0.491 28 S N -1.774 113.926 115.700 0.000 0.000 2.632 28 S HA 0.045 4.515 4.470 0.000 0.000 0.237 28 S C 1.700 176.301 174.600 0.001 0.000 1.037 28 S CA 0.170 58.369 58.200 -0.002 0.000 1.009 28 S CB 0.329 63.523 63.200 -0.009 0.000 0.974 28 S HN 0.175 nan 8.310 nan 0.000 0.544 29 S N 2.524 118.226 115.700 0.004 0.000 2.382 29 S HA -0.112 4.358 4.470 0.000 0.000 0.228 29 S C 1.643 176.254 174.600 0.018 0.000 1.027 29 S CA 1.014 59.217 58.200 0.006 0.000 0.991 29 S CB -0.631 62.573 63.200 0.006 0.000 0.823 29 S HN 0.610 nan 8.310 nan 0.000 0.469 30 E N 1.831 122.047 120.200 0.026 0.000 2.051 30 E HA -0.071 4.279 4.350 0.000 0.000 0.192 30 E C 2.490 179.119 176.600 0.047 0.000 0.991 30 E CA 1.141 57.565 56.400 0.041 0.000 0.799 30 E CB -0.434 29.288 29.700 0.036 0.000 0.748 30 E HN 0.722 nan 8.360 nan 0.000 0.449 31 A N 1.302 124.144 122.820 0.035 0.000 1.930 31 A HA -0.152 4.168 4.320 0.000 0.000 0.217 31 A C 2.089 179.709 177.584 0.060 0.000 1.175 31 A CA 1.206 53.268 52.037 0.041 0.000 0.627 31 A CB -0.250 18.760 19.000 0.015 0.000 0.815 31 A HN 0.046 nan 8.150 nan 0.000 0.443 32 R N -0.464 120.058 120.500 0.035 0.000 2.080 32 R HA 0.034 4.374 4.340 0.000 0.000 0.222 32 R C 2.156 178.465 176.300 0.015 0.000 1.107 32 R CA 1.381 57.505 56.100 0.039 0.000 0.980 32 R CB -0.176 30.126 30.300 0.003 0.000 0.879 32 R HN 0.443 nan 8.270 nan 0.000 0.439 33 K N -0.224 120.150 120.400 -0.044 0.000 2.097 33 K HA -0.051 4.269 4.320 0.000 0.000 0.205 33 K C 2.098 178.660 176.600 -0.064 0.000 1.050 33 K CA 1.280 57.459 56.287 -0.180 0.000 0.938 33 K CB -0.268 32.194 32.500 -0.063 0.000 0.718 33 K HN 0.274 nan 8.250 nan 0.000 0.442 34 G N 1.245 110.093 108.800 0.079 0.000 2.513 34 G HA2 -0.314 3.646 3.960 0.000 0.000 0.219 34 G HA3 -0.314 3.646 3.960 0.000 0.000 0.219 34 G C 1.370 176.350 174.900 0.134 0.000 1.160 34 G CA 0.949 46.126 45.100 0.128 0.000 0.767 34 G HN 0.318 nan 8.290 nan 0.000 0.571 35 F N 1.582 121.521 119.950 -0.018 0.000 2.102 35 F HA -0.060 4.467 4.527 0.000 0.000 0.298 35 F C 2.936 178.718 175.800 -0.030 0.000 1.105 35 F CA 1.939 59.927 58.000 -0.020 0.000 1.239 35 F CB -0.004 38.979 39.000 -0.028 0.000 0.991 35 F HN 0.158 nan 8.300 nan 0.000 0.474 36 S N -0.774 114.808 115.700 -0.197 0.000 2.387 36 S HA -0.137 4.333 4.470 0.000 0.000 0.226 36 S C 1.609 176.093 174.600 -0.193 0.000 1.026 36 S CA 0.930 58.939 58.200 -0.318 0.000 0.972 36 S CB -0.503 62.523 63.200 -0.290 0.000 0.814 36 S HN 0.431 nan 8.310 nan 0.000 0.477 37 Y N 1.172 121.424 120.300 -0.081 0.000 2.314 37 Y HA 0.100 4.650 4.550 0.000 0.000 0.293 37 Y C 2.064 177.917 175.900 -0.079 0.000 1.129 37 Y CA -0.343 57.718 58.100 -0.064 0.000 1.201 37 Y CB -0.837 37.607 38.460 -0.028 0.000 0.999 37 Y HN 0.173 nan 8.280 nan 0.000 0.541 38 L N -0.545 120.708 121.223 0.050 0.000 2.083 38 L HA -0.151 4.189 4.340 0.000 0.000 0.209 38 L C 2.191 179.010 176.870 -0.085 0.000 1.083 38 L CA 1.330 56.159 54.840 -0.018 0.000 0.752 38 L CB -0.904 41.148 42.059 -0.012 0.000 0.899 38 L HN 0.036 nan 8.230 nan 0.000 0.433 39 V N -0.222 119.575 119.914 -0.195 0.000 2.287 39 V HA -0.353 3.767 4.120 0.000 0.000 0.248 39 V C 2.709 178.752 176.094 -0.085 0.000 1.053 39 V CA 2.379 64.560 62.300 -0.198 0.000 1.027 39 V CB -1.364 30.263 31.823 -0.327 0.000 0.646 39 V HN 0.773 nan 8.190 nan 0.000 0.447 40 T N -1.404 113.130 114.554 -0.034 0.000 2.857 40 T HA -0.060 4.290 4.350 0.000 0.000 0.266 40 T C 1.946 176.646 174.700 0.001 0.000 1.048 40 T CA 1.339 63.443 62.100 0.006 0.000 1.139 40 T CB -0.452 68.455 68.868 0.065 0.000 0.874 40 T HN 0.458 nan 8.240 nan 0.000 0.455 41 A N 1.975 124.798 122.820 0.004 0.000 1.883 41 A HA -0.090 4.230 4.320 0.000 0.000 0.217 41 A C 2.655 180.234 177.584 -0.008 0.000 1.186 41 A CA 2.387 54.422 52.037 -0.003 0.000 0.624 41 A CB -1.626 17.376 19.000 0.003 0.000 0.822 41 A HN 0.567 nan 8.150 nan 0.000 0.444 42 T N -0.277 114.267 114.554 -0.018 0.000 2.746 42 T HA -0.117 4.233 4.350 0.000 0.000 0.267 42 T C 1.998 176.689 174.700 -0.014 0.000 1.039 42 T CA 1.869 63.957 62.100 -0.020 0.000 1.142 42 T CB -0.592 68.256 68.868 -0.032 0.000 0.866 42 T HN 0.572 nan 8.240 nan 0.000 0.444 43 T N 2.172 116.716 114.554 -0.017 0.000 2.652 43 T HA -0.130 4.220 4.350 0.000 0.000 0.267 43 T C 2.329 177.032 174.700 0.005 0.000 1.039 43 T CA 1.844 63.940 62.100 -0.008 0.000 1.153 43 T CB -0.817 68.044 68.868 -0.012 0.000 0.863 43 T HN 0.454 nan 8.240 nan 0.000 0.428 44 T N 1.970 116.526 114.554 0.003 0.000 2.788 44 T HA -0.080 4.270 4.350 0.000 0.000 0.268 44 T C 2.170 176.882 174.700 0.019 0.000 1.044 44 T CA 0.860 62.965 62.100 0.007 0.000 1.139 44 T CB -0.667 68.200 68.868 -0.002 0.000 0.867 44 T HN 0.146 nan 8.240 nan 0.000 0.454 45 V N 1.689 121.615 119.914 0.019 0.000 2.255 45 V HA -0.151 3.969 4.120 0.000 0.000 0.247 45 V C 2.930 179.063 176.094 0.065 0.000 1.051 45 V CA 2.127 64.447 62.300 0.034 0.000 1.018 45 V CB -1.434 30.399 31.823 0.017 0.000 0.641 45 V HN 0.612 nan 8.190 nan 0.000 0.445 46 G N -0.586 108.241 108.800 0.044 0.000 2.440 46 G HA2 -0.204 3.756 3.960 0.000 0.000 0.218 46 G HA3 -0.204 3.756 3.960 0.000 0.000 0.218 46 G C 1.655 176.621 174.900 0.111 0.000 1.154 46 G CA 1.250 46.388 45.100 0.063 0.000 0.767 46 G HN 0.394 nan 8.290 nan 0.000 0.552 47 V N 1.328 121.282 119.914 0.068 0.000 2.453 47 V HA -0.042 4.078 4.120 0.000 0.000 0.247 47 V C 3.280 179.406 176.094 0.055 0.000 1.048 47 V CA 1.777 64.110 62.300 0.055 0.000 1.049 47 V CB -0.626 31.212 31.823 0.025 0.000 0.672 47 V HN 0.476 nan 8.190 nan 0.000 0.457 48 A N -0.578 122.276 122.820 0.057 0.000 1.883 48 A HA -0.296 4.024 4.320 0.000 0.000 0.217 48 A C 2.153 179.767 177.584 0.050 0.000 1.186 48 A CA 2.189 54.252 52.037 0.043 0.000 0.624 48 A CB -0.889 18.136 19.000 0.041 0.000 0.822 48 A HN 0.623 nan 8.150 nan 0.000 0.444 49 Y N 0.667 120.966 120.300 -0.003 0.000 2.069 49 Y HA -0.263 4.287 4.550 0.000 0.000 0.278 49 Y C 2.664 178.567 175.900 0.005 0.000 1.175 49 Y CA 2.013 60.113 58.100 0.001 0.000 1.134 49 Y CB -0.506 37.955 38.460 0.001 0.000 0.965 49 Y HN 0.316 nan 8.280 nan 0.000 0.498 50 A N 0.049 122.907 122.820 0.063 0.000 1.898 50 A HA -0.031 4.289 4.320 0.000 0.000 0.216 50 A C 2.383 179.934 177.584 -0.054 0.000 1.181 50 A CA 1.672 53.712 52.037 0.005 0.000 0.620 50 A CB -1.439 17.614 19.000 0.088 0.000 0.819 50 A HN 0.621 nan 8.150 nan 0.000 0.442 51 A N -0.239 122.558 122.820 -0.038 0.000 1.873 51 A HA -0.135 4.185 4.320 0.000 0.000 0.215 51 A C 2.135 179.680 177.584 -0.065 0.000 1.186 51 A CA 1.833 53.843 52.037 -0.045 0.000 0.616 51 A CB -0.505 18.476 19.000 -0.033 0.000 0.823 51 A HN 0.479 nan 8.150 nan 0.000 0.442 52 K N -0.278 120.070 120.400 -0.086 0.000 2.059 52 K HA -0.263 4.057 4.320 0.000 0.000 0.212 52 K C 1.867 178.397 176.600 -0.117 0.000 1.050 52 K CA 2.131 58.357 56.287 -0.102 0.000 0.927 52 K CB -0.308 32.119 32.500 -0.121 0.000 0.714 52 K HN 0.598 nan 8.250 nan 0.000 0.447 53 N N -0.270 118.319 118.700 -0.184 0.000 2.080 53 N HA -0.153 4.587 4.740 0.000 0.000 0.189 53 N C 1.772 177.258 175.510 -0.040 0.000 1.036 53 N CA 1.775 54.728 53.050 -0.161 0.000 0.846 53 N CB -0.075 38.251 38.487 -0.267 0.000 1.015 53 N HN 0.084 nan 8.380 nan 0.000 0.423 54 V N -0.967 118.947 119.914 -0.000 0.000 2.287 54 V HA -0.191 3.929 4.120 0.000 0.000 0.248 54 V C 2.074 178.275 176.094 0.178 0.000 1.053 54 V CA 1.534 63.903 62.300 0.116 0.000 1.027 54 V CB -1.135 30.740 31.823 0.086 0.000 0.646 54 V HN 0.077 nan 8.190 nan 0.000 0.447 55 V N 0.810 120.751 119.914 0.046 0.000 2.261 55 V HA -0.227 3.893 4.120 0.000 0.000 0.246 55 V C 2.866 179.006 176.094 0.077 0.000 1.047 55 V CA 2.453 64.771 62.300 0.031 0.000 1.015 55 V CB -0.871 30.932 31.823 -0.032 0.000 0.642 55 V HN 0.614 nan 8.190 nan 0.000 0.446 56 S N -0.561 115.159 115.700 0.033 0.000 2.374 56 S HA -0.344 4.126 4.470 0.000 0.000 0.227 56 S C 1.986 176.609 174.600 0.039 0.000 1.037 56 S CA 1.958 60.170 58.200 0.020 0.000 1.024 56 S CB -0.374 62.815 63.200 -0.018 0.000 0.861 56 S HN 0.666 nan 8.310 nan 0.000 0.456 57 Q N -0.481 119.355 119.800 0.060 0.000 2.079 57 Q HA -0.019 4.321 4.340 0.000 0.000 0.200 57 Q C 1.815 177.816 176.000 0.002 0.000 0.974 57 Q CA 1.329 57.146 55.803 0.023 0.000 0.840 57 Q CB -0.247 28.498 28.738 0.011 0.000 0.898 57 Q HN 0.499 nan 8.270 nan 0.000 0.430 58 F N -0.477 119.453 119.950 -0.032 0.000 2.186 58 F HA -0.195 4.332 4.527 0.000 0.000 0.299 58 F C 2.188 177.971 175.800 -0.027 0.000 1.090 58 F CA 0.733 58.717 58.000 -0.027 0.000 1.307 58 F CB -0.306 38.679 39.000 -0.026 0.000 1.019 58 F HN -0.118 nan 8.300 nan 0.000 0.489 59 V N -1.240 118.767 119.914 0.155 0.000 2.255 59 V HA -0.315 3.805 4.120 0.000 0.000 0.247 59 V C 2.441 178.550 176.094 0.025 0.000 1.051 59 V CA 2.216 64.557 62.300 0.068 0.000 1.018 59 V CB -0.906 30.942 31.823 0.041 0.000 0.641 59 V HN 0.268 nan 8.190 nan 0.000 0.445 60 S N 0.244 115.948 115.700 0.008 0.000 2.399 60 S HA -0.195 4.275 4.470 0.000 0.000 0.231 60 S C 2.251 176.829 174.600 -0.037 0.000 1.022 60 S CA 1.644 59.832 58.200 -0.019 0.000 0.983 60 S CB -0.385 62.798 63.200 -0.027 0.000 0.803 60 S HN 0.854 nan 8.310 nan 0.000 0.480 61 S N 1.475 117.142 115.700 -0.056 0.000 2.419 61 S HA -0.111 4.359 4.470 0.000 0.000 0.235 61 S C 1.775 176.346 174.600 -0.049 0.000 1.019 61 S CA 1.175 59.327 58.200 -0.080 0.000 0.982 61 S CB -0.475 62.635 63.200 -0.151 0.000 0.789 61 S HN 0.491 nan 8.310 nan 0.000 0.490 62 M N 1.437 121.023 119.600 -0.024 0.000 2.334 62 M HA 0.121 4.601 4.480 0.000 0.000 0.266 62 M C 0.867 177.154 176.300 -0.023 0.000 1.082 62 M CA 0.233 55.524 55.300 -0.015 0.000 1.141 62 M CB -0.848 31.753 32.600 0.002 0.000 1.380 62 M HN 0.180 nan 8.290 nan 0.000 0.440 63 S N 1.699 117.384 115.700 -0.025 0.000 2.559 63 S HA 0.202 4.672 4.470 0.000 0.000 0.282 63 S C 0.455 175.033 174.600 -0.037 0.000 1.336 63 S CA -0.476 57.706 58.200 -0.030 0.000 1.037 63 S CB 0.375 63.558 63.200 -0.029 0.000 0.853 63 S HN 0.450 nan 8.310 nan 0.000 0.523 64 A N 3.150 125.946 122.820 -0.040 0.000 2.532 64 A HA 0.264 4.584 4.320 0.000 0.000 0.269 64 A C 0.954 178.511 177.584 -0.045 0.000 1.079 64 A CA -0.204 51.805 52.037 -0.046 0.000 0.800 64 A CB -0.796 18.172 19.000 -0.052 0.000 1.000 64 A HN 0.932 nan 8.150 nan 0.000 0.522 65 S N 2.507 118.180 115.700 -0.045 0.000 2.573 65 S HA 0.354 4.824 4.470 0.000 0.000 0.277 65 S C 1.477 176.051 174.600 -0.043 0.000 1.346 65 S CA -0.213 57.961 58.200 -0.044 0.000 1.034 65 S CB 0.980 64.154 63.200 -0.043 0.000 0.879 65 S HN 1.616 nan 8.310 nan 0.000 0.528 66 A N 1.774 124.570 122.820 -0.040 0.000 1.917 66 A HA -0.233 4.087 4.320 0.000 0.000 0.219 66 A C 1.919 179.481 177.584 -0.037 0.000 1.182 66 A CA 1.933 53.948 52.037 -0.037 0.000 0.633 66 A CB -1.402 17.579 19.000 -0.032 0.000 0.819 66 A HN 1.072 nan 8.150 nan 0.000 0.448 67 D N -0.823 119.555 120.400 -0.036 0.000 4.047 67 D HA -0.241 4.399 4.640 0.000 0.000 0.199 67 D C 1.609 177.884 176.300 -0.043 0.000 1.319 67 D CA 2.582 56.560 54.000 -0.036 0.000 0.865 67 D CB -0.064 40.715 40.800 -0.036 0.000 0.911 67 D HN 0.292 nan 8.370 nan 0.000 0.579 68 V N 0.025 119.909 119.914 -0.050 0.000 3.263 68 V HA -0.046 4.074 4.120 0.000 0.000 0.248 68 V C 1.922 177.971 176.094 -0.074 0.000 1.145 68 V CA 0.116 62.379 62.300 -0.062 0.000 1.107 68 V CB 0.499 32.285 31.823 -0.061 0.000 0.797 68 V HN 0.148 nan 8.190 nan 0.000 0.467 69 L N 0.883 122.068 121.223 -0.064 0.000 2.552 69 L HA 0.343 4.683 4.340 0.000 0.000 0.227 69 L C 1.427 178.259 176.870 -0.063 0.000 1.146 69 L CA 0.326 55.127 54.840 -0.066 0.000 0.858 69 L CB -1.202 40.825 42.059 -0.053 0.000 0.969 69 L HN 0.284 nan 8.230 nan 0.000 0.451 70 A N -1.041 121.746 122.820 -0.056 0.000 2.445 70 A HA 0.058 4.378 4.320 0.000 0.000 0.242 70 A C 1.439 178.996 177.584 -0.045 0.000 1.075 70 A CA -0.152 51.860 52.037 -0.041 0.000 0.777 70 A CB 0.176 19.157 19.000 -0.032 0.000 1.013 70 A HN 0.307 nan 8.150 nan 0.000 0.493 71 M N 2.024 121.612 119.600 -0.020 0.000 2.358 71 M HA -0.092 4.388 4.480 0.000 0.000 0.264 71 M C 1.712 178.030 176.300 0.031 0.000 1.064 71 M CA 1.615 56.915 55.300 0.001 0.000 1.093 71 M CB -0.361 32.252 32.600 0.022 0.000 1.401 71 M HN 1.115 nan 8.290 nan 0.000 0.440 72 S N 0.223 115.939 115.700 0.026 0.000 4.159 72 S HA -0.365 4.105 4.470 0.000 0.000 0.538 72 S C 0.169 174.898 174.600 0.216 0.000 1.816 72 S CA 2.166 60.422 58.200 0.093 0.000 4.197 72 S CB -0.789 62.405 63.200 -0.011 0.000 0.648 72 S HN 0.639 nan 8.310 nan 0.000 0.454 73 K N 0.303 120.970 120.400 0.445 0.000 7.396 73 K HA -0.186 4.134 4.320 0.000 0.000 0.647 73 K C -0.967 175.695 176.600 0.104 0.000 2.584 73 K CA 1.110 57.590 56.287 0.322 0.000 1.938 73 K CB -0.445 32.126 32.500 0.117 0.000 1.962 73 K HN 0.564 nan 8.250 nan 0.000 0.295 74 I N 2.623 123.062 120.570 -0.219 0.000 2.436 74 I HA 0.139 4.309 4.170 0.000 0.000 0.289 74 I C -0.234 175.665 176.117 -0.363 0.000 1.010 74 I CA -0.237 60.872 61.300 -0.318 0.000 1.098 74 I CB 1.637 39.358 38.000 -0.465 0.000 1.266 74 I HN 0.429 nan 8.210 nan 0.000 0.434 75 E N 6.746 126.781 120.200 -0.273 0.000 2.259 75 E HA 0.430 4.780 4.350 0.000 0.000 0.281 75 E C -1.151 175.210 176.600 -0.399 0.000 1.037 75 E CA -0.108 56.122 56.400 -0.284 0.000 0.854 75 E CB 0.896 30.486 29.700 -0.182 0.000 1.051 75 E HN 0.409 nan 8.360 nan 0.000 0.409 76 I N 3.776 124.075 120.570 -0.451 0.000 2.436 76 I HA 0.203 4.373 4.170 0.000 0.000 0.289 76 I C -0.064 175.848 176.117 -0.343 0.000 1.010 76 I CA -0.546 60.415 61.300 -0.565 0.000 1.098 76 I CB 1.632 39.203 38.000 -0.716 0.000 1.266 76 I HN 0.168 nan 8.210 nan 0.000 0.434 77 K N 5.841 126.104 120.400 -0.228 0.000 2.273 77 K HA 0.332 4.652 4.320 0.000 0.000 0.287 77 K C 0.652 177.213 176.600 -0.065 0.000 1.089 77 K CA -0.197 56.026 56.287 -0.107 0.000 0.909 77 K CB 0.882 33.364 32.500 -0.030 0.000 1.123 77 K HN 0.611 nan 8.250 nan 0.000 0.473 78 L N 1.792 122.939 121.223 -0.127 0.000 2.072 78 L HA -0.186 4.154 4.340 0.000 0.000 0.205 78 L C 2.329 179.266 176.870 0.111 0.000 1.079 78 L CA 1.219 55.945 54.840 -0.191 0.000 0.752 78 L CB -0.281 41.492 42.059 -0.476 0.000 0.906 78 L HN 0.638 nan 8.230 nan 0.000 0.436 79 S N -1.073 114.701 115.700 0.123 0.000 2.442 79 S HA -0.207 4.263 4.470 0.000 0.000 0.236 79 S C 1.278 175.986 174.600 0.181 0.000 1.007 79 S CA 1.508 59.817 58.200 0.182 0.000 0.965 79 S CB -0.612 62.659 63.200 0.118 0.000 0.773 79 S HN 0.422 nan 8.310 nan 0.000 0.504 80 D N 0.951 121.445 120.400 0.156 0.000 2.363 80 D HA 0.204 4.844 4.640 0.000 0.000 0.220 80 D C -0.280 176.141 176.300 0.201 0.000 0.994 80 D CA 0.494 54.588 54.000 0.157 0.000 0.890 80 D CB -0.174 40.709 40.800 0.139 0.000 0.906 80 D HN 0.475 nan 8.370 nan 0.000 0.530 81 I N 2.445 123.188 120.570 0.289 0.000 2.307 81 I HA 0.234 4.404 4.170 0.000 0.000 0.287 81 I C -2.070 174.285 176.117 0.397 0.000 1.054 81 I CA -2.123 59.387 61.300 0.350 0.000 1.218 81 I CB 0.942 39.228 38.000 0.477 0.000 1.398 81 I HN -0.214 nan 8.210 nan 0.000 0.475 82 P HA 0.053 nan 4.420 nan 0.000 0.272 82 P C -0.208 177.016 177.300 -0.127 0.000 1.240 82 P CA -0.453 62.684 63.100 0.062 0.000 0.791 82 P CB 0.726 32.433 31.700 0.012 0.000 0.978 83 E N -0.208 119.730 120.200 -0.435 0.000 2.415 83 E HA 0.196 4.546 4.350 0.000 0.000 0.263 83 E C 1.101 177.538 176.600 -0.272 0.000 0.995 83 E CA 1.110 57.141 56.400 -0.615 0.000 0.915 83 E CB -0.380 29.000 29.700 -0.534 0.000 0.951 83 E HN 0.770 nan 8.360 nan 0.000 0.449 84 G N 4.328 113.001 108.800 -0.212 0.000 2.345 84 G HA2 -0.231 3.729 3.960 0.000 0.000 0.218 84 G HA3 -0.231 3.729 3.960 0.000 0.000 0.218 84 G C 0.290 175.145 174.900 -0.075 0.000 1.058 84 G CA 0.024 45.053 45.100 -0.119 0.000 0.632 84 G HN 0.497 nan 8.290 nan 0.000 0.508 85 K N 1.217 121.593 120.400 -0.041 0.000 2.143 85 K HA 0.421 4.741 4.320 0.000 0.000 0.272 85 K C -0.734 175.882 176.600 0.026 0.000 1.001 85 K CA -0.514 55.764 56.287 -0.016 0.000 0.915 85 K CB 0.943 33.444 32.500 0.001 0.000 1.047 85 K HN 0.273 nan 8.250 nan 0.000 0.458 86 N N 3.347 122.029 118.700 -0.029 0.000 2.426 86 N HA 0.148 4.888 4.740 0.000 0.000 0.257 86 N C -0.936 174.543 175.510 -0.050 0.000 1.002 86 N CA -0.452 52.583 53.050 -0.025 0.000 0.942 86 N CB 0.512 38.915 38.487 -0.139 0.000 1.112 86 N HN 0.329 nan 8.380 nan 0.000 0.499 87 M N 3.750 123.361 119.600 0.019 0.000 2.264 87 M HA 0.563 5.043 4.480 0.000 0.000 0.352 87 M C -1.065 175.171 176.300 -0.106 0.000 1.173 87 M CA -0.706 54.528 55.300 -0.110 0.000 1.075 87 M CB 1.391 33.908 32.600 -0.137 0.000 1.621 87 M HN 0.564 nan 8.290 nan 0.000 0.457 88 A N 5.508 128.206 122.820 -0.202 0.000 2.256 88 A HA 0.722 5.042 4.320 0.000 0.000 0.317 88 A C -1.472 175.982 177.584 -0.216 0.000 1.318 88 A CA -0.438 51.635 52.037 0.060 0.000 0.894 88 A CB -0.119 19.041 19.000 0.266 0.000 1.165 88 A HN 0.752 nan 8.150 nan 0.000 0.525 89 F N 1.432 121.476 119.950 0.157 0.000 2.480 89 F HA 0.411 4.938 4.527 0.000 0.000 0.329 89 F C 0.799 176.657 175.800 0.097 0.000 1.091 89 F CA -0.665 57.390 58.000 0.092 0.000 0.972 89 F CB 1.819 40.841 39.000 0.037 0.000 1.150 89 F HN 0.477 nan 8.300 nan 0.000 0.467 90 K N 2.556 123.128 120.400 0.287 0.000 2.412 90 K HA 0.054 4.374 4.320 0.000 0.000 0.284 90 K C -1.521 175.260 176.600 0.302 0.000 1.046 90 K CA 0.159 56.577 56.287 0.219 0.000 0.999 90 K CB 0.439 33.031 32.500 0.154 0.000 0.941 90 K HN 0.658 nan 8.250 nan 0.000 0.474 91 W N 4.086 125.400 121.300 0.024 0.000 3.274 91 W HA 0.267 4.927 4.660 0.000 0.000 0.327 91 W C -0.069 176.433 176.519 -0.028 0.000 1.172 91 W CA -0.944 56.395 57.345 -0.009 0.000 1.217 91 W CB 0.838 30.285 29.460 -0.022 0.000 1.376 91 W HN 0.831 nan 8.180 nan 0.000 0.507 92 R N 3.158 123.428 120.500 -0.383 0.000 4.000 92 R HA -0.232 4.108 4.340 0.000 0.000 0.348 92 R C 1.308 177.476 176.300 -0.221 0.000 1.204 92 R CA 2.266 58.090 56.100 -0.461 0.000 0.987 92 R CB -1.327 28.505 30.300 -0.780 0.000 1.446 92 R HN 1.668 nan 8.270 nan 0.000 0.555 93 G N -1.529 107.206 108.800 -0.109 0.000 2.234 93 G HA2 -0.287 3.673 3.960 0.000 0.000 0.235 93 G HA3 -0.287 3.673 3.960 0.000 0.000 0.235 93 G C -0.072 174.799 174.900 -0.048 0.000 0.997 93 G CA 0.568 45.628 45.100 -0.066 0.000 0.623 93 G HN 0.219 nan 8.290 nan 0.000 0.514 94 K N 0.841 121.205 120.400 -0.061 0.000 2.513 94 K HA 0.462 4.782 4.320 0.000 0.000 0.251 94 K C -2.957 173.605 176.600 -0.063 0.000 0.939 94 K CA -1.635 54.611 56.287 -0.068 0.000 0.793 94 K CB 3.126 35.567 32.500 -0.097 0.000 1.241 94 K HN 0.027 nan 8.250 nan 0.000 0.431 95 P HA 0.176 nan 4.420 nan 0.000 0.271 95 P C -0.807 176.388 177.300 -0.174 0.000 1.218 95 P CA -0.674 62.357 63.100 -0.115 0.000 0.780 95 P CB 0.549 32.116 31.700 -0.221 0.000 0.901 96 L N 3.591 124.830 121.223 0.027 0.000 2.280 96 L HA 0.452 4.792 4.340 0.000 0.000 0.287 96 L C -1.110 175.890 176.870 0.217 0.000 1.023 96 L CA -0.361 54.524 54.840 0.075 0.000 0.819 96 L CB -0.117 42.038 42.059 0.161 0.000 1.212 96 L HN 0.100 nan 8.230 nan 0.000 0.420 97 F N 5.305 125.314 119.950 0.097 0.000 2.424 97 F HA 0.421 4.948 4.527 0.000 0.000 0.356 97 F C 0.160 176.042 175.800 0.137 0.000 1.110 97 F CA -0.809 57.260 58.000 0.115 0.000 1.161 97 F CB 1.054 40.102 39.000 0.078 0.000 1.115 97 F HN 0.050 nan 8.300 nan 0.000 0.507 98 V N 5.183 125.337 119.914 0.399 0.000 2.409 98 V HA 0.525 4.645 4.120 0.000 0.000 0.291 98 V C -0.134 176.171 176.094 0.352 0.000 1.020 98 V CA -0.933 61.561 62.300 0.323 0.000 0.848 98 V CB 1.797 33.798 31.823 0.297 0.000 0.990 98 V HN 0.662 nan 8.190 nan 0.000 0.430 99 R N 2.778 123.501 120.500 0.371 0.000 2.468 99 R HA 0.349 4.689 4.340 0.000 0.000 0.302 99 R C -0.623 175.850 176.300 0.289 0.000 1.041 99 R CA -0.640 55.638 56.100 0.296 0.000 0.899 99 R CB 0.892 31.339 30.300 0.244 0.000 1.167 99 R HN 0.957 nan 8.270 nan 0.000 0.483 100 H N 3.587 122.714 119.070 0.096 0.000 2.929 100 H HA 0.128 4.684 4.556 0.000 0.000 0.317 100 H C -0.341 174.849 175.328 -0.230 0.000 1.031 100 H CA 0.069 55.924 56.048 -0.323 0.000 1.466 100 H CB 0.609 30.181 29.762 -0.317 0.000 1.482 100 H HN 0.251 nan 8.280 nan 0.000 0.561 101 R N 3.393 123.874 120.500 -0.031 0.000 2.295 101 R HA 0.125 4.465 4.340 0.000 0.000 0.324 101 R C -0.099 176.149 176.300 -0.086 0.000 0.968 101 R CA -0.677 55.391 56.100 -0.052 0.000 0.837 101 R CB 1.380 31.658 30.300 -0.035 0.000 1.133 101 R HN 0.717 nan 8.270 nan 0.000 0.450 102 T N -0.720 113.772 114.554 -0.103 0.000 2.903 102 T HA 0.020 4.370 4.350 0.000 0.000 0.314 102 T C 1.298 175.958 174.700 -0.066 0.000 1.078 102 T CA -0.467 61.572 62.100 -0.102 0.000 1.114 102 T CB 1.340 70.151 68.868 -0.094 0.000 0.987 102 T HN 0.527 nan 8.240 nan 0.000 0.548 103 K N 0.909 121.273 120.400 -0.060 0.000 2.103 103 K HA -0.168 4.152 4.320 0.000 0.000 0.207 103 K C 2.294 178.877 176.600 -0.027 0.000 1.048 103 K CA 1.286 57.549 56.287 -0.040 0.000 0.930 103 K CB -0.167 32.311 32.500 -0.036 0.000 0.716 103 K HN 0.653 nan 8.250 nan 0.000 0.444 104 K N 0.918 121.299 120.400 -0.031 0.000 2.113 104 K HA -0.207 4.113 4.320 0.000 0.000 0.208 104 K C 1.733 178.324 176.600 -0.015 0.000 1.047 104 K CA 1.767 58.040 56.287 -0.023 0.000 0.928 104 K CB 0.038 32.520 32.500 -0.030 0.000 0.716 104 K HN 0.292 nan 8.250 nan 0.000 0.446 105 E N 0.085 120.274 120.200 -0.019 0.000 2.046 105 E HA -0.145 4.205 4.350 0.000 0.000 0.190 105 E C 2.089 178.692 176.600 0.006 0.000 0.982 105 E CA 1.179 57.575 56.400 -0.006 0.000 0.800 105 E CB -0.095 29.597 29.700 -0.013 0.000 0.756 105 E HN 0.284 nan 8.360 nan 0.000 0.449 106 I N 1.638 122.207 120.570 -0.001 0.000 2.226 106 I HA -0.258 3.912 4.170 0.000 0.000 0.245 106 I C 2.016 178.139 176.117 0.010 0.000 1.100 106 I CA 1.079 62.383 61.300 0.006 0.000 1.374 106 I CB -0.254 37.745 38.000 -0.001 0.000 1.057 106 I HN 0.026 nan 8.210 nan 0.000 0.413 107 D N 0.464 120.868 120.400 0.007 0.000 2.123 107 D HA -0.228 4.412 4.640 0.000 0.000 0.196 107 D C 2.166 178.475 176.300 0.015 0.000 0.992 107 D CA 1.389 55.396 54.000 0.012 0.000 0.833 107 D CB -0.137 40.666 40.800 0.006 0.000 0.954 107 D HN 0.492 nan 8.370 nan 0.000 0.455 108 Q N 0.010 119.818 119.800 0.014 0.000 2.119 108 Q HA -0.127 4.213 4.340 0.000 0.000 0.201 108 Q C 1.785 177.801 176.000 0.027 0.000 0.972 108 Q CA 0.849 56.667 55.803 0.024 0.000 0.847 108 Q CB 0.285 29.040 28.738 0.029 0.000 0.903 108 Q HN 0.170 nan 8.270 nan 0.000 0.433 109 E N -0.105 120.104 120.200 0.015 0.000 2.216 109 E HA -0.045 4.305 4.350 0.000 0.000 0.192 109 E C 1.715 178.263 176.600 -0.087 0.000 0.988 109 E CA 0.764 57.157 56.400 -0.012 0.000 0.834 109 E CB -0.126 29.577 29.700 0.004 0.000 0.772 109 E HN 0.317 nan 8.360 nan 0.000 0.479 110 A N 1.399 124.184 122.820 -0.058 0.000 1.972 110 A HA -0.063 4.257 4.320 0.000 0.000 0.219 110 A C 2.289 179.880 177.584 0.011 0.000 1.169 110 A CA 1.805 53.817 52.037 -0.040 0.000 0.635 110 A CB -0.352 18.678 19.000 0.050 0.000 0.810 110 A HN 0.233 nan 8.150 nan 0.000 0.446 111 A N -0.738 122.092 122.820 0.017 0.000 2.169 111 A HA 0.388 4.708 4.320 0.000 0.000 0.212 111 A C 0.876 178.483 177.584 0.038 0.000 1.153 111 A CA 0.229 52.288 52.037 0.036 0.000 0.756 111 A CB -0.407 18.614 19.000 0.034 0.000 0.813 111 A HN 0.247 nan 8.150 nan 0.000 0.471 112 V N 2.015 121.942 119.914 0.021 0.000 2.585 112 V HA 0.001 4.121 4.120 0.000 0.000 0.296 112 V C 0.546 176.660 176.094 0.033 0.000 1.035 112 V CA -0.279 62.039 62.300 0.029 0.000 1.084 112 V CB 0.646 32.477 31.823 0.014 0.000 0.953 112 V HN 0.443 nan 8.190 nan 0.000 0.483 113 E N 3.406 123.632 120.200 0.044 0.000 2.292 113 E HA 0.027 4.377 4.350 0.000 0.000 0.265 113 E C 0.813 177.440 176.600 0.044 0.000 1.093 113 E CA -0.136 56.293 56.400 0.049 0.000 0.922 113 E CB 1.360 31.086 29.700 0.043 0.000 1.001 113 E HN 0.575 nan 8.360 nan 0.000 0.444 114 V N 3.167 123.120 119.914 0.065 0.000 2.427 114 V HA -0.273 3.847 4.120 0.000 0.000 0.248 114 V C 2.425 178.547 176.094 0.048 0.000 1.051 114 V CA 1.994 64.335 62.300 0.069 0.000 1.048 114 V CB -0.638 31.258 31.823 0.121 0.000 0.666 114 V HN 0.667 nan 8.190 nan 0.000 0.456 115 S N -0.455 115.271 115.700 0.043 0.000 2.399 115 S HA -0.255 4.215 4.470 0.000 0.000 0.231 115 S C 1.890 176.504 174.600 0.023 0.000 1.022 115 S CA 1.220 59.438 58.200 0.031 0.000 0.983 115 S CB -0.442 62.776 63.200 0.029 0.000 0.803 115 S HN 0.572 nan 8.310 nan 0.000 0.480 116 Q N 0.426 120.239 119.800 0.022 0.000 2.472 116 Q HA 0.290 4.630 4.340 0.000 0.000 0.208 116 Q C 0.145 176.145 176.000 0.001 0.000 0.958 116 Q CA 0.170 55.981 55.803 0.014 0.000 0.932 116 Q CB -0.133 28.616 28.738 0.019 0.000 1.007 116 Q HN 0.605 nan 8.270 nan 0.000 0.508 117 L N -0.140 121.083 121.223 0.000 0.000 2.421 117 L HA 0.212 4.552 4.340 0.000 0.000 0.263 117 L C 1.763 178.629 176.870 -0.006 0.000 1.122 117 L CA -0.401 54.431 54.840 -0.013 0.000 0.804 117 L CB 0.658 42.712 42.059 -0.008 0.000 1.150 117 L HN -0.108 nan 8.230 nan 0.000 0.457 118 R N 0.267 120.758 120.500 -0.015 0.000 2.070 118 R HA -0.112 4.228 4.340 0.000 0.000 0.233 118 R C -0.048 176.259 176.300 0.011 0.000 1.137 118 R CA 1.334 57.431 56.100 -0.005 0.000 0.945 118 R CB -0.060 30.233 30.300 -0.012 0.000 0.845 118 R HN 0.561 nan 8.270 nan 0.000 0.430 119 D N 0.729 121.140 120.400 0.019 0.000 2.462 119 D HA 0.162 4.802 4.640 0.000 0.000 0.249 119 D C -2.567 173.755 176.300 0.036 0.000 1.117 119 D CA -2.631 51.389 54.000 0.032 0.000 0.900 119 D CB 1.174 42.001 40.800 0.046 0.000 1.039 119 D HN -0.083 nan 8.370 nan 0.000 0.516 120 P HA 0.191 nan 4.420 nan 0.000 0.277 120 P C -0.924 176.409 177.300 0.055 0.000 1.354 120 P CA -0.156 62.968 63.100 0.041 0.000 0.891 120 P CB 0.460 32.182 31.700 0.036 0.000 1.058 121 Q N 1.267 121.105 119.800 0.063 0.000 2.347 121 Q HA 0.278 4.618 4.340 0.000 0.000 0.271 121 Q C -0.308 175.753 176.000 0.101 0.000 1.064 121 Q CA -0.747 55.107 55.803 0.085 0.000 0.800 121 Q CB 2.176 30.961 28.738 0.078 0.000 1.304 121 Q HN 0.531 nan 8.270 nan 0.000 0.438 122 H N 1.450 120.546 119.070 0.043 0.000 2.790 122 H HA -0.065 4.491 4.556 0.000 0.000 0.358 122 H C 0.340 175.704 175.328 0.060 0.000 1.103 122 H CA 0.821 56.898 56.048 0.048 0.000 1.426 122 H CB 1.303 31.089 29.762 0.041 0.000 1.424 122 H HN 0.803 nan 8.280 nan 0.000 0.599 123 D N 2.970 123.229 120.400 -0.234 0.000 2.182 123 D HA -0.144 4.496 4.640 0.000 0.000 0.201 123 D C 2.315 178.682 176.300 0.113 0.000 0.986 123 D CA 0.915 54.885 54.000 -0.049 0.000 0.847 123 D CB 0.100 40.833 40.800 -0.112 0.000 0.942 123 D HN 0.552 nan 8.370 nan 0.000 0.467 124 L N 0.386 121.776 121.223 0.279 0.000 2.093 124 L HA -0.120 4.220 4.340 0.000 0.000 0.208 124 L C 2.334 179.306 176.870 0.169 0.000 1.085 124 L CA 1.456 56.445 54.840 0.250 0.000 0.755 124 L CB -0.453 41.777 42.059 0.285 0.000 0.904 124 L HN 0.231 nan 8.230 nan 0.000 0.435 125 E N -0.445 119.856 120.200 0.168 0.000 2.347 125 E HA -0.197 4.153 4.350 0.000 0.000 0.196 125 E C 2.063 178.723 176.600 0.100 0.000 1.008 125 E CA 0.564 57.030 56.400 0.110 0.000 0.852 125 E CB -0.044 29.712 29.700 0.094 0.000 0.783 125 E HN 0.449 nan 8.360 nan 0.000 0.505 126 R N 0.926 121.501 120.500 0.124 0.000 2.140 126 R HA 0.090 4.430 4.340 0.000 0.000 0.213 126 R C 0.721 177.135 176.300 0.190 0.000 1.059 126 R CA 0.825 57.006 56.100 0.135 0.000 1.000 126 R CB 0.644 31.023 30.300 0.132 0.000 0.910 126 R HN 0.157 nan 8.270 nan 0.000 0.455 127 V N -1.174 118.862 119.914 0.204 0.000 2.513 127 V HA 0.321 4.441 4.120 0.000 0.000 0.299 127 V C 0.667 176.911 176.094 0.250 0.000 1.035 127 V CA -0.972 61.504 62.300 0.295 0.000 0.889 127 V CB 2.211 34.196 31.823 0.270 0.000 0.988 127 V HN -0.026 nan 8.190 nan 0.000 0.440 128 K N 1.574 122.180 120.400 0.343 0.000 2.062 128 K HA 0.077 4.397 4.320 0.000 0.000 0.205 128 K C 0.294 177.035 176.600 0.236 0.000 1.051 128 K CA 1.219 57.669 56.287 0.271 0.000 0.941 128 K CB 0.099 32.810 32.500 0.352 0.000 0.719 128 K HN 0.657 nan 8.250 nan 0.000 0.440 129 K N -0.509 120.053 120.400 0.269 0.000 2.535 129 K HA 0.168 4.488 4.320 0.000 0.000 0.250 129 K C -2.361 174.312 176.600 0.121 0.000 0.948 129 K CA -1.622 54.733 56.287 0.113 0.000 0.796 129 K CB 2.305 34.772 32.500 -0.056 0.000 1.216 129 K HN -0.294 nan 8.250 nan 0.000 0.432 130 P HA -0.153 nan 4.420 nan 0.000 0.223 130 P C 0.387 177.681 177.300 -0.009 0.000 1.151 130 P CA 0.732 63.864 63.100 0.053 0.000 0.787 130 P CB 0.282 32.003 31.700 0.035 0.000 0.788 131 E N -0.914 119.210 120.200 -0.126 0.000 2.347 131 E HA -0.151 4.199 4.350 0.000 0.000 0.196 131 E C -0.196 176.111 176.600 -0.489 0.000 1.008 131 E CA 0.550 56.744 56.400 -0.344 0.000 0.852 131 E CB -0.467 28.927 29.700 -0.511 0.000 0.783 131 E HN 0.352 nan 8.360 nan 0.000 0.505 132 W N 1.502 122.810 121.300 0.013 0.000 2.338 132 W HA 0.434 5.094 4.660 0.000 0.000 0.315 132 W C -0.839 175.742 176.519 0.103 0.000 1.005 132 W CA -0.999 56.377 57.345 0.052 0.000 1.380 132 W CB 1.564 31.090 29.460 0.109 0.000 1.235 132 W HN -0.239 nan 8.180 nan 0.000 0.409 133 V N 6.558 126.652 119.914 0.300 0.000 2.364 133 V HA 0.491 4.611 4.120 0.000 0.000 0.272 133 V C -0.490 175.719 176.094 0.190 0.000 1.036 133 V CA -0.634 61.810 62.300 0.240 0.000 0.880 133 V CB 0.383 32.340 31.823 0.224 0.000 0.991 133 V HN 0.383 nan 8.190 nan 0.000 0.460 134 I N 7.811 128.412 120.570 0.051 0.000 2.378 134 I HA 0.546 4.716 4.170 0.000 0.000 0.291 134 I C -0.468 175.678 176.117 0.048 0.000 0.992 134 I CA -0.048 61.219 61.300 -0.055 0.000 1.154 134 I CB 1.663 39.368 38.000 -0.491 0.000 1.315 134 I HN 0.411 nan 8.210 nan 0.000 0.448 135 L N 6.040 127.309 121.223 0.077 0.000 2.422 135 L HA 0.520 4.861 4.340 0.000 0.000 0.264 135 L C -0.585 176.262 176.870 -0.038 0.000 0.984 135 L CA -0.878 53.979 54.840 0.029 0.000 0.819 135 L CB 2.095 44.139 42.059 -0.024 0.000 1.330 135 L HN 0.332 nan 8.230 nan 0.000 0.410 136 I N 2.181 122.718 120.570 -0.056 0.000 2.581 136 I HA 0.016 4.186 4.170 0.000 0.000 0.285 136 I C 1.229 177.143 176.117 -0.339 0.000 1.129 136 I CA 0.597 61.821 61.300 -0.127 0.000 1.397 136 I CB 0.729 38.704 38.000 -0.042 0.000 1.399 136 I HN 0.793 nan 8.210 nan 0.000 0.537 137 G N 6.565 114.992 108.800 -0.621 0.000 3.581 137 G HA2 0.355 4.315 3.960 0.000 0.000 0.255 137 G HA3 0.355 4.315 3.960 0.000 0.000 0.255 137 G C -0.070 174.493 174.900 -0.562 0.000 1.121 137 G CA -0.054 44.377 45.100 -1.115 0.000 1.739 137 G HN 0.386 nan 8.290 nan 0.000 0.646 138 V N 0.544 120.257 119.914 -0.335 0.000 2.524 138 V HA 0.187 4.307 4.120 0.000 0.000 0.297 138 V C 0.268 176.283 176.094 -0.132 0.000 1.035 138 V CA -1.459 60.733 62.300 -0.180 0.000 0.867 138 V CB 1.363 33.101 31.823 -0.141 0.000 1.004 138 V HN 0.392 nan 8.190 nan 0.000 0.426 139 C N 4.721 123.998 119.300 -0.039 0.000 2.642 139 C HA 0.184 4.644 4.460 0.000 0.000 0.420 139 C C 2.159 177.216 174.990 0.113 0.000 1.349 139 C CA 0.821 59.898 59.018 0.098 0.000 1.821 139 C CB 0.411 28.281 27.740 0.218 0.000 2.637 139 C HN 1.089 nan 8.230 nan 0.000 0.605 140 T N 1.684 116.350 114.554 0.187 0.000 3.118 140 T HA -0.082 4.268 4.350 0.000 0.000 0.260 140 T C 1.494 176.288 174.700 0.157 0.000 1.139 140 T CA 1.576 63.758 62.100 0.137 0.000 1.085 140 T CB -0.547 68.407 68.868 0.143 0.000 0.934 140 T HN 0.944 nan 8.240 nan 0.000 0.518 141 H N 1.262 120.380 119.070 0.081 0.000 2.290 141 H HA 0.185 4.741 4.556 0.000 0.000 0.306 141 H C 1.117 176.448 175.328 0.005 0.000 1.049 141 H CA 1.195 57.263 56.048 0.033 0.000 1.288 141 H CB 0.002 29.789 29.762 0.041 0.000 1.406 141 H HN 0.314 nan 8.280 nan 0.000 0.515 142 L N -0.592 120.506 121.223 -0.209 0.000 3.410 142 L HA 0.243 4.583 4.340 0.000 0.000 0.309 142 L C 0.903 177.722 176.870 -0.084 0.000 1.254 142 L CA 0.447 55.131 54.840 -0.260 0.000 1.048 142 L CB 1.708 43.468 42.059 -0.499 0.000 1.442 142 L HN 0.754 nan 8.230 nan 0.000 0.615 143 G N -0.024 108.761 108.800 -0.024 0.000 2.141 143 G HA2 -0.256 3.704 3.960 0.000 0.000 0.242 143 G HA3 -0.256 3.704 3.960 0.000 0.000 0.242 143 G C 0.372 175.267 174.900 -0.008 0.000 0.982 143 G CA 0.017 45.105 45.100 -0.020 0.000 0.662 143 G HN 0.315 nan 8.290 nan 0.000 0.527 144 c N 0.006 118.619 118.600 0.022 0.000 2.700 144 c HA 0.447 5.017 4.570 0.000 0.000 0.397 144 c C 1.434 175.539 174.090 0.026 0.000 1.301 144 c CA -0.311 56.032 56.329 0.024 0.000 2.219 144 c CB 0.983 43.512 42.510 0.031 0.000 2.699 144 c HN 0.431 nan 8.230 nan 0.000 0.669 145 V N 5.052 124.986 119.914 0.033 0.000 2.368 145 V HA 0.207 4.327 4.120 0.000 0.000 0.266 145 V C -1.893 174.295 176.094 0.158 0.000 1.045 145 V CA -0.872 61.468 62.300 0.068 0.000 0.899 145 V CB 0.579 32.443 31.823 0.069 0.000 1.006 145 V HN 0.787 nan 8.190 nan 0.000 0.470 146 P HA 0.262 nan 4.420 nan 0.000 0.271 146 P C -0.210 177.295 177.300 0.342 0.000 1.216 146 P CA -0.259 63.009 63.100 0.280 0.000 0.771 146 P CB 0.528 32.426 31.700 0.330 0.000 0.864 147 I N 1.990 122.707 120.570 0.245 0.000 2.517 147 I HA 0.139 4.309 4.170 0.000 0.000 0.285 147 I C 1.001 177.209 176.117 0.151 0.000 1.106 147 I CA -0.075 61.329 61.300 0.173 0.000 1.402 147 I CB 0.294 38.383 38.000 0.149 0.000 1.399 147 I HN 0.372 nan 8.210 nan 0.000 0.535 148 A N 6.332 129.142 122.820 -0.017 0.000 2.498 148 A HA 0.130 4.450 4.320 0.000 0.000 0.239 148 A C 0.828 178.320 177.584 -0.155 0.000 1.068 148 A CA -0.129 51.804 52.037 -0.174 0.000 0.766 148 A CB -0.111 18.699 19.000 -0.318 0.000 1.003 148 A HN 0.932 nan 8.150 nan 0.000 0.497 149 N N -1.355 117.190 118.700 -0.259 0.000 2.758 149 N HA -0.174 4.566 4.740 0.000 0.000 0.248 149 N C -0.173 175.293 175.510 -0.074 0.000 1.076 149 N CA 1.142 54.089 53.050 -0.173 0.000 0.696 149 N CB -1.550 36.850 38.487 -0.144 0.000 0.979 149 N HN 1.364 nan 8.380 nan 0.000 0.550 150 A N -1.043 121.767 122.820 -0.017 0.000 2.527 150 A HA 0.962 5.282 4.320 0.000 0.000 0.293 150 A C 0.723 178.369 177.584 0.104 0.000 1.117 150 A CA 0.324 52.386 52.037 0.041 0.000 0.723 150 A CB 1.819 20.878 19.000 0.100 0.000 1.313 150 A HN 1.183 nan 8.150 nan 0.000 0.411 151 G N -0.037 108.765 108.800 0.003 0.000 2.500 151 G HA2 0.011 3.971 3.960 0.000 0.000 0.209 151 G HA3 0.011 3.971 3.960 0.000 0.000 0.209 151 G C -0.479 174.490 174.900 0.115 0.000 1.283 151 G CA 0.243 45.397 45.100 0.091 0.000 0.960 151 G HN 0.717 nan 8.290 nan 0.000 0.528 152 D N -0.192 120.353 120.400 0.242 0.000 2.340 152 D HA 0.311 4.951 4.640 0.000 0.000 0.217 152 D C 1.157 177.168 176.300 -0.481 0.000 1.081 152 D CA 0.526 54.418 54.000 -0.179 0.000 0.842 152 D CB 0.160 40.731 40.800 -0.382 0.000 0.934 152 D HN 0.232 nan 8.370 nan 0.000 0.511 153 F N -0.549 119.444 119.950 0.072 0.000 2.817 153 F HA 0.247 4.775 4.527 0.000 0.000 0.333 153 F C 1.706 177.528 175.800 0.037 0.000 1.085 153 F CA -0.110 57.925 58.000 0.058 0.000 1.170 153 F CB 0.969 40.027 39.000 0.098 0.000 1.066 153 F HN -0.024 nan 8.300 nan 0.000 0.564 154 G N 0.740 109.610 108.800 0.115 0.000 2.153 154 G HA2 -0.249 3.711 3.960 0.000 0.000 0.252 154 G HA3 -0.249 3.711 3.960 0.000 0.000 0.252 154 G C 1.029 175.914 174.900 -0.025 0.000 0.994 154 G CA 0.352 45.466 45.100 0.023 0.000 0.698 154 G HN 0.663 nan 8.290 nan 0.000 0.521 155 G N -0.934 107.875 108.800 0.015 0.000 2.598 155 G HA2 0.527 4.487 3.960 0.000 0.000 0.225 155 G HA3 0.527 4.487 3.960 0.000 0.000 0.225 155 G C -0.059 174.548 174.900 -0.488 0.000 1.631 155 G CA 0.182 45.144 45.100 -0.230 0.000 0.821 155 G HN 0.581 nan 8.290 nan 0.000 0.610 156 Y N -1.479 118.981 120.300 0.267 0.000 2.441 156 Y HA 0.532 5.082 4.550 0.000 0.000 0.334 156 Y C -1.679 174.469 175.900 0.413 0.000 1.061 156 Y CA -1.091 57.184 58.100 0.292 0.000 1.032 156 Y CB 2.035 40.665 38.460 0.283 0.000 1.266 156 Y HN 0.315 nan 8.280 nan 0.000 0.441 157 Y N 2.922 123.393 120.300 0.284 0.000 2.328 157 Y HA 0.532 5.082 4.550 0.000 0.000 0.336 157 Y C -0.702 175.293 175.900 0.158 0.000 0.960 157 Y CA -1.663 56.509 58.100 0.120 0.000 1.134 157 Y CB 1.144 39.587 38.460 -0.029 0.000 1.166 157 Y HN 0.862 nan 8.280 nan 0.000 0.464 158 C N 10.528 129.696 119.300 -0.220 0.000 2.442 158 C HA 0.338 4.798 4.460 0.000 0.000 0.362 158 C C -1.102 173.410 174.990 -0.796 0.000 1.242 158 C CA -1.850 56.998 59.018 -0.282 0.000 1.741 158 C CB -0.264 27.475 27.740 -0.002 0.000 2.378 158 C HN 0.813 nan 8.230 nan 0.000 0.549 159 P HA 0.002 nan 4.420 nan 0.000 0.233 159 P C 1.490 178.604 177.300 -0.311 0.000 1.167 159 P CA 0.958 63.798 63.100 -0.433 0.000 0.770 159 P CB -0.084 31.563 31.700 -0.088 0.000 0.837 160 c N -0.716 117.694 118.600 -0.318 0.000 2.462 160 c HA -0.080 4.490 4.570 0.000 0.000 0.278 160 c C 2.072 175.665 174.090 -0.828 0.000 1.253 160 c CA 1.332 57.378 56.329 -0.472 0.000 1.713 160 c CB -1.789 40.520 42.510 -0.336 0.000 2.049 160 c HN 0.399 nan 8.230 nan 0.000 0.477 161 H N -2.339 116.722 119.070 -0.016 0.000 3.540 161 H HA 0.343 4.899 4.556 0.000 0.000 0.259 161 H C 1.026 176.333 175.328 -0.036 0.000 1.197 161 H CA 0.712 56.773 56.048 0.022 0.000 1.136 161 H CB 0.161 30.006 29.762 0.139 0.000 1.605 161 H HN 0.383 nan 8.280 nan 0.000 0.657 162 G N 1.001 109.742 108.800 -0.097 0.000 2.427 162 G HA2 -0.227 3.733 3.960 0.000 0.000 0.193 162 G HA3 -0.227 3.733 3.960 0.000 0.000 0.193 162 G C -0.369 174.505 174.900 -0.043 0.000 1.086 162 G CA -0.109 44.952 45.100 -0.065 0.000 0.818 162 G HN 0.220 nan 8.290 nan 0.000 0.490 163 S N 1.241 116.811 115.700 -0.217 0.000 2.474 163 S HA 0.450 4.920 4.470 0.000 0.000 0.276 163 S C 0.160 174.599 174.600 -0.268 0.000 1.227 163 S CA -0.347 57.711 58.200 -0.237 0.000 1.050 163 S CB 0.380 63.419 63.200 -0.268 0.000 0.939 163 S HN 0.418 nan 8.310 nan 0.000 0.490 164 H N 3.213 122.201 119.070 -0.138 0.000 2.541 164 H HA 0.268 4.824 4.556 0.000 0.000 0.316 164 H C -1.059 174.165 175.328 -0.173 0.000 1.043 164 H CA -0.187 55.904 56.048 0.072 0.000 1.232 164 H CB 0.626 30.560 29.762 0.286 0.000 1.406 164 H HN 0.552 nan 8.280 nan 0.000 0.469 165 Y N 1.632 122.124 120.300 0.321 0.000 2.387 165 Y HA 0.084 4.634 4.550 0.000 0.000 0.336 165 Y C 0.772 176.848 175.900 0.293 0.000 1.067 165 Y CA -1.066 57.190 58.100 0.258 0.000 1.114 165 Y CB 1.086 39.746 38.460 0.333 0.000 1.208 165 Y HN 0.652 nan 8.280 nan 0.000 0.458 166 D N 0.620 121.231 120.400 0.351 0.000 2.447 166 D HA 0.289 4.929 4.640 0.000 0.000 0.265 166 D C 1.017 177.495 176.300 0.296 0.000 1.250 166 D CA -0.273 53.904 54.000 0.294 0.000 1.046 166 D CB 0.554 41.463 40.800 0.183 0.000 1.095 166 D HN 0.548 nan 8.370 nan 0.000 0.555 167 A N -0.608 122.322 122.820 0.183 0.000 2.125 167 A HA -0.096 4.224 4.320 0.000 0.000 0.219 167 A C 2.026 179.734 177.584 0.207 0.000 1.156 167 A CA 1.426 53.548 52.037 0.141 0.000 0.671 167 A CB -0.870 18.170 19.000 0.066 0.000 0.794 167 A HN 0.425 nan 8.150 nan 0.000 0.459 168 S N -1.502 114.316 115.700 0.195 0.000 2.593 168 S HA 0.321 4.791 4.470 0.000 0.000 0.217 168 S C 1.367 176.092 174.600 0.209 0.000 0.966 168 S CA 1.076 59.384 58.200 0.180 0.000 0.914 168 S CB -0.475 62.793 63.200 0.112 0.000 0.776 168 S HN 1.672 nan 8.310 nan 0.000 0.523 169 G N 1.622 110.603 108.800 0.301 0.000 2.153 169 G HA2 -0.265 3.695 3.960 0.000 0.000 0.252 169 G HA3 -0.265 3.695 3.960 0.000 0.000 0.252 169 G C -0.006 175.032 174.900 0.229 0.000 0.994 169 G CA 0.062 45.282 45.100 0.200 0.000 0.698 169 G HN 0.525 nan 8.290 nan 0.000 0.521 170 R N -0.552 120.103 120.500 0.258 0.000 2.308 170 R HA 0.492 4.832 4.340 0.000 0.000 0.305 170 R C 0.525 176.968 176.300 0.238 0.000 1.053 170 R CA -0.858 55.367 56.100 0.208 0.000 0.957 170 R CB 1.026 31.382 30.300 0.093 0.000 1.022 170 R HN 0.258 nan 8.270 nan 0.000 0.461 171 I N 3.044 123.736 120.570 0.205 0.000 2.618 171 I HA -0.073 4.097 4.170 0.000 0.000 0.284 171 I C 0.752 176.763 176.117 -0.177 0.000 1.146 171 I CA 0.710 61.977 61.300 -0.055 0.000 1.425 171 I CB 0.429 38.395 38.000 -0.058 0.000 1.383 171 I HN 0.596 nan 8.210 nan 0.000 0.562 172 R N 5.355 125.665 120.500 -0.316 0.000 2.444 172 R HA 0.347 4.687 4.340 0.000 0.000 0.201 172 R C 0.003 176.140 176.300 -0.272 0.000 0.861 172 R CA 0.066 55.881 56.100 -0.475 0.000 1.034 172 R CB -0.043 29.487 30.300 -1.283 0.000 1.347 172 R HN 0.495 nan 8.270 nan 0.000 0.659 173 K N -0.113 120.203 120.400 -0.141 0.000 2.527 173 K HA 0.454 4.774 4.320 0.000 0.000 0.260 173 K C -0.594 176.031 176.600 0.042 0.000 0.937 173 K CA 0.241 56.531 56.287 0.005 0.000 0.826 173 K CB 2.407 34.946 32.500 0.065 0.000 1.359 173 K HN 0.230 nan 8.250 nan 0.000 0.434 174 G N 2.722 111.542 108.800 0.033 0.000 2.660 174 G HA2 -0.178 3.782 3.960 0.000 0.000 0.215 174 G HA3 -0.178 3.782 3.960 0.000 0.000 0.215 174 G C -2.199 172.635 174.900 -0.110 0.000 1.345 174 G CA -0.424 44.674 45.100 -0.003 0.000 0.877 174 G HN 0.464 nan 8.290 nan 0.000 0.549 175 P HA 0.345 nan 4.420 nan 0.000 0.229 175 P C 0.992 178.128 177.300 -0.274 0.000 1.160 175 P CA 1.470 64.352 63.100 -0.364 0.000 0.777 175 P CB 0.023 31.201 31.700 -0.869 0.000 0.814 176 A N 1.803 124.519 122.820 -0.173 0.000 2.450 176 A HA 0.276 4.596 4.320 0.000 0.000 0.255 176 A C -1.092 176.502 177.584 0.016 0.000 1.096 176 A CA -0.952 51.086 52.037 0.003 0.000 0.778 176 A CB -0.124 18.927 19.000 0.085 0.000 1.031 176 A HN 0.078 nan 8.150 nan 0.000 0.494 177 P HA 0.064 nan 4.420 nan 0.000 0.224 177 P C -0.076 177.256 177.300 0.053 0.000 1.157 177 P CA 0.914 64.038 63.100 0.041 0.000 0.799 177 P CB 0.170 31.898 31.700 0.045 0.000 0.809 178 L N -0.305 120.973 121.223 0.092 0.000 2.409 178 L HA 0.380 4.720 4.340 0.000 0.000 0.262 178 L C -0.013 176.958 176.870 0.168 0.000 0.992 178 L CA -1.283 53.617 54.840 0.100 0.000 0.817 178 L CB 1.652 43.756 42.059 0.075 0.000 1.350 178 L HN -0.262 nan 8.230 nan 0.000 0.411 179 N N 2.117 120.903 118.700 0.143 0.000 2.407 179 N HA 0.150 4.890 4.740 0.000 0.000 0.250 179 N C -0.383 175.177 175.510 0.083 0.000 1.236 179 N CA -0.004 53.143 53.050 0.162 0.000 0.879 179 N CB 0.477 39.031 38.487 0.111 0.000 1.088 179 N HN 0.410 nan 8.380 nan 0.000 0.450 180 L N 0.817 122.024 121.223 -0.028 0.000 2.514 180 L HA -0.026 4.314 4.340 0.000 0.000 0.280 180 L C 1.351 178.180 176.870 -0.068 0.000 1.223 180 L CA 0.420 55.156 54.840 -0.174 0.000 0.864 180 L CB 0.094 41.895 42.059 -0.431 0.000 1.118 180 L HN 0.406 nan 8.230 nan 0.000 0.494 181 E N 1.944 122.108 120.200 -0.060 0.000 2.351 181 E HA 0.080 4.430 4.350 0.000 0.000 0.266 181 E C -0.910 175.710 176.600 0.033 0.000 1.031 181 E CA -0.441 55.957 56.400 -0.003 0.000 0.911 181 E CB 0.797 30.493 29.700 -0.007 0.000 0.986 181 E HN 0.291 nan 8.360 nan 0.000 0.446 182 V N 8.368 128.327 119.914 0.075 0.000 2.405 182 V HA 0.127 4.247 4.120 0.000 0.000 0.264 182 V C -1.527 174.658 176.094 0.152 0.000 1.048 182 V CA -1.211 61.175 62.300 0.143 0.000 0.966 182 V CB 0.343 32.263 31.823 0.161 0.000 1.015 182 V HN 0.696 nan 8.190 nan 0.000 0.477 183 P HA 0.166 nan 4.420 nan 0.000 0.274 183 P C -0.146 177.273 177.300 0.198 0.000 1.246 183 P CA -0.399 62.835 63.100 0.223 0.000 0.795 183 P CB 0.703 32.564 31.700 0.267 0.000 1.006 184 S N 0.722 116.496 115.700 0.123 0.000 2.465 184 S HA 0.339 4.809 4.470 0.000 0.000 0.280 184 S C -0.662 173.961 174.600 0.039 0.000 1.232 184 S CA -0.205 58.002 58.200 0.012 0.000 1.066 184 S CB -1.238 61.971 63.200 0.014 0.000 0.929 184 S HN 0.387 nan 8.310 nan 0.000 0.494 185 Y N 1.495 121.729 120.300 -0.110 0.000 2.562 185 Y HA 0.774 5.324 4.550 0.000 0.000 0.345 185 Y C -0.763 175.008 175.900 -0.216 0.000 1.045 185 Y CA -1.387 56.576 58.100 -0.229 0.000 1.028 185 Y CB 0.975 39.227 38.460 -0.347 0.000 1.297 185 Y HN 0.581 nan 8.280 nan 0.000 0.463 186 E N 1.764 121.887 120.200 -0.129 0.000 2.340 186 E HA 0.586 4.936 4.350 0.000 0.000 0.273 186 E C -2.133 174.334 176.600 -0.221 0.000 0.891 186 E CA -0.954 55.377 56.400 -0.115 0.000 0.757 186 E CB 2.184 31.853 29.700 -0.052 0.000 1.231 186 E HN 0.499 nan 8.360 nan 0.000 0.439 187 F N 1.799 121.766 119.950 0.029 0.000 2.391 187 F HA 0.252 4.779 4.527 0.000 0.000 0.359 187 F C 1.278 177.063 175.800 -0.025 0.000 1.122 187 F CA -0.297 57.691 58.000 -0.020 0.000 1.120 187 F CB 1.848 40.843 39.000 -0.009 0.000 1.142 187 F HN 0.689 nan 8.300 nan 0.000 0.483 188 T N -2.054 112.564 114.554 0.106 0.000 3.033 188 T HA 0.149 4.499 4.350 0.000 0.000 0.248 188 T C 0.640 175.375 174.700 0.057 0.000 1.040 188 T CA 0.118 62.252 62.100 0.058 0.000 1.133 188 T CB 0.119 68.990 68.868 0.006 0.000 0.895 188 T HN 0.339 nan 8.240 nan 0.000 0.465 189 S N 2.014 117.749 115.700 0.059 0.000 2.638 189 S HA 0.429 4.899 4.470 0.000 0.000 0.302 189 S C -0.135 174.512 174.600 0.078 0.000 1.096 189 S CA -0.666 57.564 58.200 0.050 0.000 0.953 189 S CB 1.797 65.007 63.200 0.016 0.000 1.107 189 S HN 0.622 nan 8.310 nan 0.000 0.503 190 D N -0.795 119.629 120.400 0.040 0.000 2.319 190 D HA 0.006 4.646 4.640 0.000 0.000 0.230 190 D C 0.573 176.883 176.300 0.016 0.000 1.094 190 D CA 0.126 54.137 54.000 0.019 0.000 0.856 190 D CB -0.131 40.679 40.800 0.018 0.000 0.915 190 D HN 0.541 nan 8.370 nan 0.000 0.517 191 D N -0.745 119.656 120.400 0.002 0.000 2.379 191 D HA 0.068 4.708 4.640 0.000 0.000 0.218 191 D C 0.583 176.840 176.300 -0.072 0.000 1.006 191 D CA 0.200 54.189 54.000 -0.018 0.000 0.893 191 D CB 0.104 40.903 40.800 -0.002 0.000 1.019 191 D HN 0.156 nan 8.370 nan 0.000 0.503 192 M N 1.122 120.676 119.600 -0.077 0.000 2.326 192 M HA 0.377 4.857 4.480 0.000 0.000 0.292 192 M C -1.778 174.424 176.300 -0.163 0.000 1.081 192 M CA -0.993 54.226 55.300 -0.135 0.000 0.919 192 M CB 3.492 36.023 32.600 -0.114 0.000 1.634 192 M HN -0.107 nan 8.290 nan 0.000 0.451 193 V N 5.496 125.232 119.914 -0.296 0.000 2.417 193 V HA 0.553 4.673 4.120 0.000 0.000 0.291 193 V C -0.835 175.009 176.094 -0.417 0.000 1.024 193 V CA -0.529 61.505 62.300 -0.443 0.000 0.861 193 V CB 1.811 33.169 31.823 -0.775 0.000 0.985 193 V HN 0.737 nan 8.190 nan 0.000 0.436 194 I N 6.945 127.301 120.570 -0.356 0.000 2.315 194 I HA 0.394 4.564 4.170 0.000 0.000 0.291 194 I C -0.279 175.631 176.117 -0.345 0.000 1.006 194 I CA -0.251 60.860 61.300 -0.314 0.000 1.265 194 I CB 1.646 39.527 38.000 -0.199 0.000 1.387 194 I HN 0.274 nan 8.210 nan 0.000 0.475 195 V N 6.013 125.658 119.914 -0.448 0.000 2.384 195 V HA 0.942 5.062 4.120 0.000 0.000 0.287 195 V C 0.434 176.272 176.094 -0.427 0.000 1.020 195 V CA -0.182 61.816 62.300 -0.504 0.000 0.850 195 V CB 0.857 32.203 31.823 -0.796 0.000 0.987 195 V HN 1.027 nan 8.190 nan 0.000 0.436 196 G N 0.000 108.747 108.800 -0.089 0.000 5.446 196 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 196 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 196 G CA 0.000 45.215 45.100 0.192 0.000 0.502 196 G HN 0.000 nan 8.290 nan 0.000 0.925