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 2prz_1_D DATA FIRST_RESID 2 DATA SEQUENCE IMLEDYQKNF LELAIECQAL RFGSFKLKSG RESPYFFNLG LFNTGKLLSN DATA SEQUENCE LATAYAIAII QSDLKFDVIF GPAYKGIPLA AIVCVKLAEI GGSKFQNIQY DATA SEQUENCE AFNRKEAXXX XXXGIIVGSA LENKRILIID DVMTAGTAIN EAFEIISNAK DATA SEQUENCE GQVVGSIIAL DRQEVVSTDD KEGLSATQTV SKKYGIPVLS IVSLIHIITY DATA SEQUENCE LEGRITAEEK SKIEQYLQTY GAS 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 I HA 0.000 nan 4.170 nan 0.000 0.288 2 I C 0.000 176.155 176.117 0.063 0.000 1.063 2 I CA 0.000 61.311 61.300 0.019 0.000 1.566 2 I CB 0.000 37.973 38.000 -0.044 0.000 1.214 3 M N 6.813 126.456 119.600 0.073 0.000 2.252 3 M HA 0.380 4.859 4.480 -0.000 0.000 0.348 3 M C -1.837 174.514 176.300 0.085 0.000 1.334 3 M CA 1.031 56.371 55.300 0.067 0.000 1.071 3 M CB 0.182 32.813 32.600 0.052 0.000 1.763 3 M HN 0.405 nan 8.290 nan 0.000 0.452 4 L N 5.284 126.517 121.223 0.017 0.000 2.406 4 L HA 0.412 4.752 4.340 -0.000 0.000 0.270 4 L C -0.352 176.429 176.870 -0.149 0.000 0.982 4 L CA -0.531 54.260 54.840 -0.083 0.000 0.843 4 L CB 1.619 43.648 42.059 -0.051 0.000 1.225 4 L HN 0.651 nan 8.230 nan 0.000 0.412 5 E N 1.352 121.398 120.200 -0.257 0.000 2.404 5 E HA -0.076 4.274 4.350 -0.000 0.000 0.261 5 E C 0.268 176.715 176.600 -0.255 0.000 1.074 5 E CA 0.129 56.388 56.400 -0.235 0.000 0.917 5 E CB 1.242 30.742 29.700 -0.332 0.000 0.965 5 E HN 0.559 nan 8.360 nan 0.000 0.433 6 D N 1.423 121.763 120.400 -0.100 0.000 2.158 6 D HA -0.246 4.394 4.640 -0.000 0.000 0.197 6 D C 1.813 178.078 176.300 -0.057 0.000 0.995 6 D CA 1.609 55.573 54.000 -0.059 0.000 0.846 6 D CB -0.091 40.720 40.800 0.018 0.000 0.941 6 D HN 0.619 nan 8.370 nan 0.000 0.456 7 Y N -0.027 120.234 120.300 -0.065 0.000 2.293 7 Y HA -0.008 4.542 4.550 -0.000 0.000 0.291 7 Y C 2.095 177.959 175.900 -0.061 0.000 1.137 7 Y CA 1.000 59.066 58.100 -0.056 0.000 1.202 7 Y CB -0.836 37.581 38.460 -0.072 0.000 0.990 7 Y HN 0.005 nan 8.280 nan 0.000 0.537 8 Q N 0.971 120.265 119.800 -0.844 0.000 2.079 8 Q HA -0.130 4.210 4.340 -0.000 0.000 0.200 8 Q C 2.127 177.930 176.000 -0.328 0.000 0.974 8 Q CA 1.801 57.239 55.803 -0.610 0.000 0.840 8 Q CB -0.119 28.159 28.738 -0.766 0.000 0.898 8 Q HN 0.565 nan 8.270 nan 0.000 0.430 9 K N 0.679 120.824 120.400 -0.424 0.000 2.026 9 K HA -0.146 4.174 4.320 -0.000 0.000 0.208 9 K C 1.894 178.347 176.600 -0.245 0.000 1.048 9 K CA 1.234 57.150 56.287 -0.620 0.000 0.929 9 K CB -0.241 31.898 32.500 -0.602 0.000 0.713 9 K HN 0.241 nan 8.250 nan 0.000 0.439 10 N N 0.352 119.013 118.700 -0.064 0.000 2.188 10 N HA -0.170 4.570 4.740 -0.000 0.000 0.184 10 N C 1.848 177.441 175.510 0.138 0.000 1.018 10 N CA 0.764 53.850 53.050 0.060 0.000 0.858 10 N CB -0.012 38.529 38.487 0.090 0.000 0.989 10 N HN 0.080 nan 8.380 nan 0.000 0.426 11 F N 1.954 121.917 119.950 0.021 0.000 2.134 11 F HA -0.066 4.461 4.527 -0.000 0.000 0.299 11 F C 2.068 177.979 175.800 0.185 0.000 1.097 11 F CA 1.077 59.142 58.000 0.110 0.000 1.264 11 F CB -0.343 38.660 39.000 0.006 0.000 1.001 11 F HN -0.016 nan 8.300 nan 0.000 0.479 12 L N -0.087 121.172 121.223 0.060 0.000 2.083 12 L HA -0.172 4.167 4.340 -0.000 0.000 0.209 12 L C 2.534 179.457 176.870 0.088 0.000 1.083 12 L CA 1.126 56.002 54.840 0.061 0.000 0.752 12 L CB -0.798 41.344 42.059 0.137 0.000 0.899 12 L HN 0.097 nan 8.230 nan 0.000 0.433 13 E N 0.443 120.712 120.200 0.115 0.000 2.085 13 E HA -0.200 4.150 4.350 -0.000 0.000 0.194 13 E C 2.344 178.946 176.600 0.004 0.000 0.994 13 E CA 1.244 57.709 56.400 0.109 0.000 0.801 13 E CB -0.309 29.465 29.700 0.122 0.000 0.743 13 E HN 0.493 nan 8.360 nan 0.000 0.453 14 L N 0.393 121.597 121.223 -0.033 0.000 2.093 14 L HA -0.128 4.212 4.340 -0.000 0.000 0.208 14 L C 2.555 179.212 176.870 -0.356 0.000 1.085 14 L CA 0.971 55.717 54.840 -0.158 0.000 0.755 14 L CB -0.534 41.478 42.059 -0.078 0.000 0.904 14 L HN 0.051 nan 8.230 nan 0.000 0.435 15 A N 0.413 123.086 122.820 -0.246 0.000 1.908 15 A HA -0.199 4.121 4.320 -0.000 0.000 0.218 15 A C 2.206 179.632 177.584 -0.264 0.000 1.181 15 A CA 1.497 53.366 52.037 -0.281 0.000 0.627 15 A CB -0.504 18.442 19.000 -0.090 0.000 0.818 15 A HN 0.269 nan 8.150 nan 0.000 0.445 16 I N -0.347 120.150 120.570 -0.122 0.000 2.202 16 I HA -0.207 3.963 4.170 -0.000 0.000 0.242 16 I C 2.469 178.524 176.117 -0.104 0.000 1.091 16 I CA 1.861 63.122 61.300 -0.064 0.000 1.368 16 I CB -1.329 36.693 38.000 0.035 0.000 1.058 16 I HN 0.563 nan 8.210 nan 0.000 0.410 17 E N 0.638 120.763 120.200 -0.124 0.000 2.051 17 E HA -0.257 4.093 4.350 -0.000 0.000 0.192 17 E C 2.178 178.674 176.600 -0.172 0.000 0.991 17 E CA 1.952 58.277 56.400 -0.124 0.000 0.799 17 E CB 0.057 29.689 29.700 -0.114 0.000 0.748 17 E HN 0.662 nan 8.360 nan 0.000 0.449 18 C N -0.217 118.913 119.300 -0.283 0.000 2.613 18 C HA 0.319 4.779 4.460 -0.000 0.000 0.273 18 C C 0.896 175.729 174.990 -0.262 0.000 1.304 18 C CA -0.100 58.733 59.018 -0.308 0.000 1.702 18 C CB -0.790 26.656 27.740 -0.491 0.000 1.792 18 C HN 0.503 nan 8.230 nan 0.000 0.588 19 Q N -0.850 118.815 119.800 -0.225 0.000 2.416 19 Q HA -0.302 4.038 4.340 -0.000 0.000 0.235 19 Q C 1.485 177.341 176.000 -0.239 0.000 0.773 19 Q CA 0.827 56.524 55.803 -0.176 0.000 1.286 19 Q CB -1.837 26.838 28.738 -0.105 0.000 1.556 19 Q HN 0.923 nan 8.270 nan 0.000 0.650 20 A N 0.376 122.979 122.820 -0.362 0.000 1.908 20 A HA -0.036 4.284 4.320 -0.000 0.000 0.218 20 A C 1.038 178.215 177.584 -0.679 0.000 1.181 20 A CA 1.449 53.184 52.037 -0.504 0.000 0.627 20 A CB 0.012 18.680 19.000 -0.553 0.000 0.818 20 A HN 0.305 nan 8.150 nan 0.000 0.445 21 L N 0.356 121.240 121.223 -0.565 0.000 2.265 21 L HA 0.532 4.872 4.340 -0.000 0.000 0.289 21 L C -0.164 176.502 176.870 -0.341 0.000 1.033 21 L CA -0.204 54.380 54.840 -0.426 0.000 0.814 21 L CB 0.765 42.694 42.059 -0.217 0.000 1.203 21 L HN 0.273 nan 8.230 nan 0.000 0.423 22 R N 4.101 124.380 120.500 -0.370 0.000 2.750 22 R HA 0.591 4.931 4.340 -0.000 0.000 0.281 22 R C -1.529 174.602 176.300 -0.283 0.000 0.972 22 R CA -0.646 55.331 56.100 -0.206 0.000 0.912 22 R CB 1.933 32.257 30.300 0.040 0.000 1.187 22 R HN 0.434 nan 8.270 nan 0.000 0.464 23 F N 0.365 120.477 119.950 0.271 0.000 2.469 23 F HA 0.747 5.274 4.527 -0.000 0.000 0.332 23 F C 0.927 176.916 175.800 0.315 0.000 1.103 23 F CA -0.161 58.024 58.000 0.308 0.000 0.979 23 F CB 2.315 41.422 39.000 0.177 0.000 1.137 23 F HN 0.721 nan 8.300 nan 0.000 0.463 24 G N 0.478 109.565 108.800 0.478 0.000 2.362 24 G HA2 0.226 4.186 3.960 -0.000 0.000 0.288 24 G HA3 0.226 4.186 3.960 -0.000 0.000 0.288 24 G C -1.650 173.225 174.900 -0.041 0.000 1.305 24 G CA -1.040 44.147 45.100 0.145 0.000 0.910 24 G HN 0.608 nan 8.290 nan 0.000 0.518 25 S N -0.256 115.227 115.700 -0.362 0.000 2.439 25 S HA 0.731 5.201 4.470 -0.000 0.000 0.282 25 S C -1.009 173.194 174.600 -0.661 0.000 1.170 25 S CA -0.399 57.612 58.200 -0.314 0.000 1.054 25 S CB -0.564 62.519 63.200 -0.194 0.000 0.956 25 S HN 0.555 nan 8.310 nan 0.000 0.490 26 F N 3.421 123.345 119.950 -0.044 0.000 2.539 26 F HA 0.429 4.956 4.527 -0.000 0.000 0.318 26 F C 0.125 175.890 175.800 -0.058 0.000 1.135 26 F CA -0.948 56.990 58.000 -0.103 0.000 0.915 26 F CB 1.723 40.637 39.000 -0.143 0.000 1.176 26 F HN 0.365 nan 8.300 nan 0.000 0.440 27 K N 4.552 125.003 120.400 0.085 0.000 2.276 27 K HA 0.514 4.833 4.320 -0.000 0.000 0.285 27 K C -0.592 176.063 176.600 0.093 0.000 1.062 27 K CA -0.289 56.043 56.287 0.076 0.000 0.918 27 K CB 0.596 33.119 32.500 0.038 0.000 1.055 27 K HN 0.670 nan 8.250 nan 0.000 0.477 28 L N 3.739 125.027 121.223 0.110 0.000 2.468 28 L HA 0.165 4.505 4.340 -0.000 0.000 0.254 28 L C 1.782 178.707 176.870 0.092 0.000 1.171 28 L CA -0.277 54.642 54.840 0.132 0.000 0.809 28 L CB 0.541 42.652 42.059 0.086 0.000 1.155 28 L HN 0.750 nan 8.230 nan 0.000 0.473 29 K N 0.498 120.959 120.400 0.102 0.000 2.063 29 K HA -0.184 4.136 4.320 -0.000 0.000 0.208 29 K C 1.874 178.505 176.600 0.052 0.000 1.048 29 K CA 1.945 58.278 56.287 0.076 0.000 0.928 29 K CB -0.031 32.518 32.500 0.082 0.000 0.713 29 K HN 0.773 nan 8.250 nan 0.000 0.442 30 S N -1.162 114.561 115.700 0.037 0.000 2.547 30 S HA 0.041 4.511 4.470 -0.000 0.000 0.235 30 S C 1.386 175.999 174.600 0.022 0.000 0.980 30 S CA 0.798 59.010 58.200 0.020 0.000 0.941 30 S CB -0.008 63.186 63.200 -0.011 0.000 0.763 30 S HN 0.597 nan 8.310 nan 0.000 0.532 31 G N 1.206 110.026 108.800 0.034 0.000 2.195 31 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.246 31 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.246 31 G C 0.149 175.083 174.900 0.058 0.000 0.984 31 G CA -0.171 44.957 45.100 0.047 0.000 0.633 31 G HN 0.603 nan 8.290 nan 0.000 0.525 32 R N 1.017 121.525 120.500 0.013 0.000 2.570 32 R HA 0.336 4.676 4.340 -0.000 0.000 0.277 32 R C -0.256 176.131 176.300 0.143 0.000 1.039 32 R CA 0.057 56.166 56.100 0.015 0.000 1.065 32 R CB 0.495 30.608 30.300 -0.311 0.000 0.964 32 R HN 0.182 nan 8.270 nan 0.000 0.428 33 E N 1.796 122.146 120.200 0.250 0.000 2.001 33 E HA 0.054 4.404 4.350 -0.000 0.000 0.279 33 E C -0.602 176.163 176.600 0.274 0.000 1.045 33 E CA -0.019 56.514 56.400 0.221 0.000 0.833 33 E CB 1.589 31.402 29.700 0.189 0.000 1.077 33 E HN 0.361 nan 8.360 nan 0.000 0.397 34 S N 3.741 119.493 115.700 0.087 0.000 2.525 34 S HA 0.405 4.875 4.470 -0.000 0.000 0.290 34 S C -1.893 172.695 174.600 -0.020 0.000 1.152 34 S CA -1.651 56.395 58.200 -0.257 0.000 1.072 34 S CB 1.035 63.995 63.200 -0.400 0.000 1.027 34 S HN 0.195 nan 8.310 nan 0.000 0.500 35 P HA 0.191 nan 4.420 nan 0.000 0.257 35 P C -0.873 176.693 177.300 0.444 0.000 1.325 35 P CA 0.184 63.422 63.100 0.230 0.000 0.850 35 P CB -0.601 31.245 31.700 0.244 0.000 1.324 36 Y N -2.934 117.474 120.300 0.180 0.000 2.641 36 Y HA 0.705 5.254 4.550 -0.000 0.000 0.333 36 Y C -2.320 173.532 175.900 -0.079 0.000 1.174 36 Y CA -1.912 56.239 58.100 0.085 0.000 1.057 36 Y CB 0.728 39.173 38.460 -0.025 0.000 1.322 36 Y HN -0.225 nan 8.280 nan 0.000 0.457 37 F N 2.982 122.535 119.950 -0.661 0.000 2.596 37 F HA 0.631 5.158 4.527 -0.000 0.000 0.311 37 F C -2.212 173.343 175.800 -0.407 0.000 1.116 37 F CA -1.293 56.219 58.000 -0.814 0.000 0.957 37 F CB 1.758 39.829 39.000 -1.548 0.000 1.250 37 F HN 0.623 nan 8.300 nan 0.000 0.444 38 F N 6.161 125.629 119.950 -0.802 0.000 2.375 38 F HA 0.411 4.938 4.527 -0.000 0.000 0.361 38 F C -0.557 174.957 175.800 -0.477 0.000 1.117 38 F CA -0.531 57.209 58.000 -0.433 0.000 1.037 38 F CB 0.604 39.458 39.000 -0.244 0.000 1.192 38 F HN 0.416 nan 8.300 nan 0.000 0.452 39 N N 6.568 125.096 118.700 -0.286 0.000 2.699 39 N HA 0.089 4.829 4.740 -0.000 0.000 0.232 39 N C 0.557 176.060 175.510 -0.012 0.000 1.027 39 N CA -0.238 52.803 53.050 -0.014 0.000 0.920 39 N CB 0.953 39.517 38.487 0.128 0.000 1.148 39 N HN 0.784 nan 8.380 nan 0.000 0.509 40 L N 3.427 124.753 121.223 0.172 0.000 2.191 40 L HA 0.149 4.489 4.340 -0.000 0.000 0.212 40 L C 1.976 178.995 176.870 0.248 0.000 1.103 40 L CA 1.565 56.576 54.840 0.286 0.000 0.769 40 L CB -0.574 41.668 42.059 0.304 0.000 0.908 40 L HN 0.637 nan 8.230 nan 0.000 0.438 41 G N -0.744 108.153 108.800 0.163 0.000 2.501 41 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.220 41 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.220 41 G C 1.487 176.453 174.900 0.110 0.000 1.114 41 G CA 0.816 45.992 45.100 0.126 0.000 0.757 41 G HN 0.456 nan 8.290 nan 0.000 0.559 42 L N -0.647 120.633 121.223 0.094 0.000 2.478 42 L HA 0.245 4.585 4.340 -0.000 0.000 0.223 42 L C 0.614 177.468 176.870 -0.026 0.000 1.140 42 L CA -0.259 54.582 54.840 0.002 0.000 0.842 42 L CB -0.046 41.961 42.059 -0.087 0.000 0.953 42 L HN 0.076 nan 8.230 nan 0.000 0.452 43 F N 2.166 122.095 119.950 -0.034 0.000 2.678 43 F HA -0.006 4.521 4.527 -0.000 0.000 0.358 43 F C 1.140 176.949 175.800 0.015 0.000 1.256 43 F CA -0.298 57.702 58.000 -0.000 0.000 1.278 43 F CB -0.338 38.701 39.000 0.065 0.000 1.681 43 F HN 0.259 nan 8.300 nan 0.000 0.661 44 N N -1.300 117.445 118.700 0.075 0.000 2.171 44 N HA 0.023 4.763 4.740 -0.000 0.000 0.212 44 N C 0.162 175.690 175.510 0.030 0.000 1.184 44 N CA -0.074 53.009 53.050 0.055 0.000 0.888 44 N CB -0.277 38.225 38.487 0.024 0.000 1.038 44 N HN 0.246 nan 8.380 nan 0.000 0.517 45 T N -4.854 109.713 114.554 0.023 0.000 2.944 45 T HA 0.597 4.946 4.350 -0.000 0.000 0.284 45 T C 1.430 176.152 174.700 0.036 0.000 1.010 45 T CA -0.347 61.761 62.100 0.014 0.000 1.025 45 T CB 1.520 70.382 68.868 -0.010 0.000 1.079 45 T HN 0.023 nan 8.240 nan 0.000 0.516 46 G N 0.461 109.275 108.800 0.025 0.000 2.469 46 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.219 46 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.219 46 G C 1.347 176.273 174.900 0.043 0.000 1.150 46 G CA 1.204 46.322 45.100 0.030 0.000 0.763 46 G HN 0.882 nan 8.290 nan 0.000 0.561 47 K N -0.052 120.369 120.400 0.036 0.000 2.026 47 K HA 0.028 4.348 4.320 -0.000 0.000 0.208 47 K C 2.543 179.194 176.600 0.084 0.000 1.048 47 K CA 1.060 57.374 56.287 0.044 0.000 0.929 47 K CB -0.305 32.208 32.500 0.022 0.000 0.713 47 K HN 0.348 nan 8.250 nan 0.000 0.439 48 L N 0.868 122.144 121.223 0.088 0.000 2.056 48 L HA -0.168 4.172 4.340 -0.000 0.000 0.207 48 L C 2.415 179.486 176.870 0.334 0.000 1.078 48 L CA 0.944 55.897 54.840 0.188 0.000 0.749 48 L CB -0.316 41.770 42.059 0.045 0.000 0.901 48 L HN 0.238 nan 8.230 nan 0.000 0.433 49 L N -0.530 120.824 121.223 0.218 0.000 2.131 49 L HA -0.194 4.146 4.340 -0.000 0.000 0.210 49 L C 2.885 179.836 176.870 0.135 0.000 1.092 49 L CA 1.421 56.370 54.840 0.180 0.000 0.759 49 L CB -0.577 41.547 42.059 0.107 0.000 0.903 49 L HN 0.414 nan 8.230 nan 0.000 0.435 50 S N -0.486 115.279 115.700 0.109 0.000 2.368 50 S HA -0.233 4.237 4.470 -0.000 0.000 0.225 50 S C 1.880 176.535 174.600 0.092 0.000 1.030 50 S CA 1.408 59.654 58.200 0.076 0.000 0.999 50 S CB -0.605 62.627 63.200 0.054 0.000 0.844 50 S HN 0.484 nan 8.310 nan 0.000 0.459 51 N N 1.334 120.123 118.700 0.148 0.000 2.084 51 N HA -0.110 4.630 4.740 -0.000 0.000 0.190 51 N C 1.902 177.518 175.510 0.176 0.000 1.030 51 N CA 1.606 54.766 53.050 0.183 0.000 0.849 51 N CB -0.479 38.170 38.487 0.270 0.000 1.012 51 N HN 0.430 nan 8.380 nan 0.000 0.423 52 L N 1.611 122.960 121.223 0.209 0.000 2.012 52 L HA -0.072 4.268 4.340 -0.000 0.000 0.210 52 L C 2.411 179.314 176.870 0.055 0.000 1.073 52 L CA 2.120 57.002 54.840 0.070 0.000 0.748 52 L CB -1.108 40.988 42.059 0.061 0.000 0.891 52 L HN 0.203 nan 8.230 nan 0.000 0.431 53 A N -1.665 121.216 122.820 0.101 0.000 1.908 53 A HA -0.210 4.109 4.320 -0.000 0.000 0.218 53 A C 2.257 179.849 177.584 0.014 0.000 1.181 53 A CA 2.336 54.421 52.037 0.080 0.000 0.627 53 A CB -1.236 17.779 19.000 0.025 0.000 0.818 53 A HN 0.543 nan 8.150 nan 0.000 0.445 54 T N 0.216 114.759 114.554 -0.018 0.000 2.777 54 T HA 0.015 4.365 4.350 -0.000 0.000 0.266 54 T C 2.232 176.831 174.700 -0.168 0.000 1.040 54 T CA 1.500 63.551 62.100 -0.082 0.000 1.141 54 T CB -0.435 68.402 68.868 -0.051 0.000 0.868 54 T HN 0.600 nan 8.240 nan 0.000 0.444 55 A N 0.484 123.205 122.820 -0.165 0.000 1.858 55 A HA -0.082 4.238 4.320 -0.000 0.000 0.216 55 A C 2.043 179.441 177.584 -0.311 0.000 1.190 55 A CA 1.395 53.265 52.037 -0.277 0.000 0.617 55 A CB -1.203 17.553 19.000 -0.407 0.000 0.827 55 A HN 0.587 nan 8.150 nan 0.000 0.443 56 Y N -0.090 120.047 120.300 -0.271 0.000 2.114 56 Y HA -0.248 4.302 4.550 -0.000 0.000 0.282 56 Y C 2.971 178.736 175.900 -0.225 0.000 1.165 56 Y CA 1.213 59.173 58.100 -0.233 0.000 1.148 56 Y CB -0.268 38.074 38.460 -0.197 0.000 0.972 56 Y HN 0.375 nan 8.280 nan 0.000 0.504 57 A N 0.146 122.923 122.820 -0.072 0.000 1.877 57 A HA -0.181 4.139 4.320 -0.000 0.000 0.216 57 A C 2.171 179.612 177.584 -0.237 0.000 1.186 57 A CA 1.796 53.727 52.037 -0.178 0.000 0.620 57 A CB -1.026 17.855 19.000 -0.198 0.000 0.822 57 A HN 0.497 nan 8.150 nan 0.000 0.443 58 I N -0.179 120.201 120.570 -0.316 0.000 2.179 58 I HA -0.298 3.872 4.170 -0.000 0.000 0.242 58 I C 2.983 178.934 176.117 -0.276 0.000 1.088 58 I CA 1.124 62.184 61.300 -0.399 0.000 1.357 58 I CB -0.369 37.144 38.000 -0.813 0.000 1.051 58 I HN 0.357 nan 8.210 nan 0.000 0.409 59 A N 0.866 123.548 122.820 -0.230 0.000 1.940 59 A HA -0.186 4.133 4.320 -0.000 0.000 0.219 59 A C 2.289 179.856 177.584 -0.029 0.000 1.176 59 A CA 1.631 53.625 52.037 -0.072 0.000 0.631 59 A CB -0.816 18.158 19.000 -0.042 0.000 0.814 59 A HN 0.411 nan 8.150 nan 0.000 0.446 60 I N -0.713 119.835 120.570 -0.036 0.000 2.286 60 I HA -0.207 3.963 4.170 -0.000 0.000 0.245 60 I C 2.269 178.445 176.117 0.099 0.000 1.104 60 I CA 1.099 62.417 61.300 0.032 0.000 1.397 60 I CB -0.272 37.742 38.000 0.023 0.000 1.072 60 I HN 0.278 nan 8.210 nan 0.000 0.417 61 I N 0.360 120.935 120.570 0.008 0.000 2.163 61 I HA -0.357 3.813 4.170 -0.000 0.000 0.243 61 I C 2.702 178.872 176.117 0.088 0.000 1.085 61 I CA 1.513 62.863 61.300 0.084 0.000 1.347 61 I CB -0.410 37.574 38.000 -0.027 0.000 1.044 61 I HN 0.319 nan 8.210 nan 0.000 0.408 62 Q N 0.655 120.472 119.800 0.028 0.000 2.112 62 Q HA -0.272 4.068 4.340 -0.000 0.000 0.206 62 Q C 2.273 178.308 176.000 0.059 0.000 0.987 62 Q CA 2.427 58.251 55.803 0.036 0.000 0.858 62 Q CB -0.089 28.662 28.738 0.021 0.000 0.905 62 Q HN 0.615 nan 8.270 nan 0.000 0.420 63 S N -0.590 115.153 115.700 0.072 0.000 2.453 63 S HA -0.130 4.339 4.470 -0.000 0.000 0.231 63 S C 0.532 175.189 174.600 0.095 0.000 1.005 63 S CA 1.048 59.295 58.200 0.078 0.000 0.949 63 S CB 0.060 63.306 63.200 0.077 0.000 0.774 63 S HN 0.495 nan 8.310 nan 0.000 0.510 64 D N -0.390 120.083 120.400 0.122 0.000 3.079 64 D HA -0.144 4.496 4.640 -0.000 0.000 0.214 64 D C -0.171 176.211 176.300 0.135 0.000 1.145 64 D CA 0.834 54.904 54.000 0.118 0.000 0.958 64 D CB -1.740 39.104 40.800 0.073 0.000 1.117 64 D HN 0.531 nan 8.370 nan 0.000 0.416 65 L N 0.649 121.986 121.223 0.190 0.000 2.540 65 L HA 0.083 4.423 4.340 -0.000 0.000 0.276 65 L C 0.336 177.389 176.870 0.305 0.000 1.212 65 L CA 0.749 55.725 54.840 0.228 0.000 0.893 65 L CB 0.419 42.609 42.059 0.217 0.000 1.138 65 L HN -0.182 nan 8.230 nan 0.000 0.491 66 K N 5.789 126.310 120.400 0.202 0.000 2.240 66 K HA 0.592 4.912 4.320 -0.000 0.000 0.271 66 K C -1.030 175.699 176.600 0.216 0.000 1.018 66 K CA 0.038 56.382 56.287 0.095 0.000 0.874 66 K CB 0.798 33.301 32.500 0.005 0.000 1.098 66 K HN 0.456 nan 8.250 nan 0.000 0.458 67 F N -0.822 119.118 119.950 -0.017 0.000 2.686 67 F HA 0.514 5.040 4.527 -0.000 0.000 0.311 67 F C -0.163 175.633 175.800 -0.007 0.000 1.128 67 F CA -0.919 57.080 58.000 -0.001 0.000 0.946 67 F CB 1.328 40.344 39.000 0.026 0.000 1.336 67 F HN 0.305 nan 8.300 nan 0.000 0.457 68 D N 0.378 120.855 120.400 0.127 0.000 2.431 68 D HA 0.212 4.852 4.640 -0.000 0.000 0.227 68 D C -0.223 176.156 176.300 0.131 0.000 1.030 68 D CA 0.961 54.975 54.000 0.023 0.000 0.897 68 D CB 1.692 42.505 40.800 0.021 0.000 1.058 68 D HN 0.215 nan 8.370 nan 0.000 0.500 69 V N 1.827 121.918 119.914 0.294 0.000 2.760 69 V HA 0.369 4.489 4.120 -0.000 0.000 0.309 69 V C -0.522 175.778 176.094 0.344 0.000 1.077 69 V CA -0.933 61.529 62.300 0.269 0.000 0.910 69 V CB 3.091 35.001 31.823 0.145 0.000 1.008 69 V HN -0.029 nan 8.190 nan 0.000 0.424 70 I N 4.463 125.221 120.570 0.312 0.000 2.321 70 I HA 0.538 4.708 4.170 -0.000 0.000 0.291 70 I C -1.310 174.918 176.117 0.184 0.000 0.998 70 I CA -0.521 60.885 61.300 0.176 0.000 1.227 70 I CB 0.770 38.860 38.000 0.151 0.000 1.368 70 I HN 0.683 nan 8.210 nan 0.000 0.466 71 F N 7.243 127.173 119.950 -0.034 0.000 2.427 71 F HA 0.741 5.268 4.527 -0.000 0.000 0.346 71 F C 0.112 175.886 175.800 -0.043 0.000 1.120 71 F CA -0.491 57.494 58.000 -0.025 0.000 1.033 71 F CB 1.444 40.394 39.000 -0.084 0.000 1.126 71 F HN 0.402 nan 8.300 nan 0.000 0.462 72 G N 6.733 115.192 108.800 -0.569 0.000 2.478 72 G HA2 0.537 4.497 3.960 -0.000 0.000 0.317 72 G HA3 0.537 4.497 3.960 -0.000 0.000 0.317 72 G C -3.176 171.305 174.900 -0.699 0.000 1.259 72 G CA -1.817 43.012 45.100 -0.452 0.000 0.933 72 G HN 0.426 nan 8.290 nan 0.000 0.478 73 P HA 0.318 nan 4.420 nan 0.000 0.275 73 P C 0.236 177.445 177.300 -0.151 0.000 1.227 73 P CA -0.095 62.901 63.100 -0.172 0.000 0.781 73 P CB 1.413 33.160 31.700 0.078 0.000 0.906 74 A N 3.101 125.826 122.820 -0.158 0.000 2.498 74 A HA 0.082 4.402 4.320 -0.000 0.000 0.239 74 A C 0.351 177.869 177.584 -0.110 0.000 1.068 74 A CA 0.236 52.106 52.037 -0.277 0.000 0.766 74 A CB -0.467 18.214 19.000 -0.531 0.000 1.003 74 A HN 0.591 nan 8.150 nan 0.000 0.497 75 Y N 0.734 121.028 120.300 -0.009 0.000 2.441 75 Y HA 0.047 4.597 4.550 -0.000 0.000 0.288 75 Y C 2.115 177.968 175.900 -0.078 0.000 1.118 75 Y CA 1.241 59.314 58.100 -0.045 0.000 1.215 75 Y CB 0.149 38.593 38.460 -0.026 0.000 1.118 75 Y HN 0.690 nan 8.280 nan 0.000 0.547 76 K N -0.234 120.233 120.400 0.111 0.000 2.362 76 K HA -0.052 4.268 4.320 -0.000 0.000 0.200 76 K C 2.132 178.722 176.600 -0.017 0.000 1.046 76 K CA 0.931 57.248 56.287 0.051 0.000 0.952 76 K CB -0.304 32.239 32.500 0.073 0.000 0.753 76 K HN 0.361 nan 8.250 nan 0.000 0.466 77 G N 1.040 109.804 108.800 -0.061 0.000 2.511 77 G HA2 -0.143 3.817 3.960 -0.000 0.000 0.217 77 G HA3 -0.143 3.817 3.960 -0.000 0.000 0.217 77 G C 1.390 176.176 174.900 -0.191 0.000 1.133 77 G CA 0.187 45.213 45.100 -0.124 0.000 0.792 77 G HN 0.113 nan 8.290 nan 0.000 0.539 78 I N 1.680 122.109 120.570 -0.235 0.000 2.142 78 I HA -0.105 4.065 4.170 -0.000 0.000 0.240 78 I C 0.219 176.175 176.117 -0.269 0.000 1.078 78 I CA 1.108 62.181 61.300 -0.378 0.000 1.343 78 I CB -0.902 36.719 38.000 -0.630 0.000 1.046 78 I HN 0.120 nan 8.210 nan 0.000 0.405 79 P HA -0.144 nan 4.420 nan 0.000 0.217 79 P C 1.966 179.180 177.300 -0.142 0.000 1.150 79 P CA 1.572 64.586 63.100 -0.144 0.000 0.832 79 P CB -0.068 31.586 31.700 -0.077 0.000 0.787 80 L N -0.307 120.832 121.223 -0.141 0.000 1.994 80 L HA -0.159 4.181 4.340 -0.000 0.000 0.208 80 L C 2.833 179.552 176.870 -0.251 0.000 1.071 80 L CA 1.797 56.519 54.840 -0.197 0.000 0.745 80 L CB -1.557 40.364 42.059 -0.231 0.000 0.892 80 L HN -0.058 nan 8.230 nan 0.000 0.431 81 A N 0.242 122.942 122.820 -0.200 0.000 1.883 81 A HA -0.225 4.095 4.320 -0.000 0.000 0.217 81 A C 2.552 180.049 177.584 -0.145 0.000 1.186 81 A CA 2.096 54.062 52.037 -0.117 0.000 0.624 81 A CB -0.807 18.206 19.000 0.020 0.000 0.822 81 A HN 0.430 nan 8.150 nan 0.000 0.444 82 A N 0.624 123.282 122.820 -0.270 0.000 1.858 82 A HA -0.105 4.214 4.320 -0.000 0.000 0.216 82 A C 2.186 179.581 177.584 -0.315 0.000 1.190 82 A CA 1.694 53.412 52.037 -0.532 0.000 0.617 82 A CB -0.865 17.811 19.000 -0.539 0.000 0.827 82 A HN 1.031 nan 8.150 nan 0.000 0.443 83 I N -2.441 118.005 120.570 -0.206 0.000 2.394 83 I HA -0.103 4.067 4.170 -0.000 0.000 0.251 83 I C 1.851 177.901 176.117 -0.111 0.000 1.136 83 I CA 1.484 62.705 61.300 -0.131 0.000 1.425 83 I CB -0.488 37.469 38.000 -0.072 0.000 1.079 83 I HN 0.056 nan 8.210 nan 0.000 0.425 84 V N 0.759 120.591 119.914 -0.137 0.000 2.488 84 V HA -0.216 3.904 4.120 -0.000 0.000 0.246 84 V C 2.866 178.910 176.094 -0.082 0.000 1.046 84 V CA 1.667 63.894 62.300 -0.122 0.000 1.053 84 V CB -0.361 31.333 31.823 -0.215 0.000 0.679 84 V HN 0.763 nan 8.190 nan 0.000 0.458 85 C N -0.014 119.247 119.300 -0.065 0.000 2.398 85 C HA -0.159 4.300 4.460 -0.000 0.000 0.276 85 C C 2.741 177.717 174.990 -0.023 0.000 1.222 85 C CA 1.623 60.644 59.018 0.005 0.000 1.746 85 C CB -0.809 26.937 27.740 0.009 0.000 2.039 85 C HN 0.410 nan 8.230 nan 0.000 0.470 86 V N 1.117 120.986 119.914 -0.075 0.000 2.261 86 V HA -0.174 3.946 4.120 -0.000 0.000 0.246 86 V C 2.619 178.682 176.094 -0.053 0.000 1.047 86 V CA 2.416 64.679 62.300 -0.061 0.000 1.015 86 V CB -0.814 30.960 31.823 -0.082 0.000 0.642 86 V HN 0.502 nan 8.190 nan 0.000 0.446 87 K N 0.245 120.604 120.400 -0.069 0.000 2.097 87 K HA -0.103 4.217 4.320 -0.000 0.000 0.206 87 K C 1.882 178.411 176.600 -0.118 0.000 1.049 87 K CA 1.528 57.768 56.287 -0.078 0.000 0.933 87 K CB -0.657 31.799 32.500 -0.074 0.000 0.717 87 K HN 0.419 nan 8.250 nan 0.000 0.442 88 L N -0.257 120.872 121.223 -0.156 0.000 2.046 88 L HA -0.137 4.203 4.340 -0.000 0.000 0.208 88 L C 2.370 179.167 176.870 -0.121 0.000 1.077 88 L CA 1.357 56.011 54.840 -0.310 0.000 0.747 88 L CB -0.591 41.208 42.059 -0.434 0.000 0.896 88 L HN 0.232 nan 8.230 nan 0.000 0.432 89 A N -0.354 122.469 122.820 0.005 0.000 1.972 89 A HA -0.209 4.111 4.320 -0.000 0.000 0.219 89 A C 2.147 179.745 177.584 0.024 0.000 1.169 89 A CA 1.648 53.721 52.037 0.060 0.000 0.635 89 A CB -0.337 18.692 19.000 0.048 0.000 0.810 89 A HN 0.483 nan 8.150 nan 0.000 0.446 90 E N -0.673 119.519 120.200 -0.014 0.000 2.122 90 E HA -0.008 4.341 4.350 -0.000 0.000 0.190 90 E C 1.773 178.360 176.600 -0.022 0.000 0.977 90 E CA 1.307 57.697 56.400 -0.017 0.000 0.820 90 E CB -0.105 29.579 29.700 -0.026 0.000 0.770 90 E HN 0.903 nan 8.360 nan 0.000 0.462 91 I N -4.336 116.204 120.570 -0.049 0.000 4.227 91 I HA 0.370 4.540 4.170 -0.000 0.000 0.334 91 I C 1.711 177.801 176.117 -0.046 0.000 1.341 91 I CA 0.116 61.384 61.300 -0.053 0.000 1.123 91 I CB 0.722 38.674 38.000 -0.080 0.000 1.097 91 I HN -0.075 nan 8.210 nan 0.000 0.399 92 G N 1.228 110.002 108.800 -0.044 0.000 2.838 92 G HA2 0.491 4.451 3.960 -0.000 0.000 0.210 92 G HA3 0.491 4.451 3.960 -0.000 0.000 0.210 92 G C 0.907 175.970 174.900 0.272 0.000 1.153 92 G CA 0.458 45.583 45.100 0.042 0.000 0.778 92 G HN 0.804 nan 8.290 nan 0.000 0.539 93 G N -0.116 108.781 108.800 0.162 0.000 2.615 93 G HA2 -0.080 3.880 3.960 -0.000 0.000 0.218 93 G HA3 -0.080 3.880 3.960 -0.000 0.000 0.218 93 G C 1.324 176.289 174.900 0.108 0.000 1.339 93 G CA 0.586 45.755 45.100 0.116 0.000 0.884 93 G HN 1.187 nan 8.290 nan 0.000 0.559 94 S N 0.113 115.833 115.700 0.033 0.000 2.383 94 S HA -0.196 4.274 4.470 -0.000 0.000 0.229 94 S C 2.069 176.624 174.600 -0.075 0.000 1.030 94 S CA 2.277 60.468 58.200 -0.014 0.000 1.002 94 S CB -0.375 62.806 63.200 -0.031 0.000 0.829 94 S HN 1.569 nan 8.310 nan 0.000 0.467 95 K N 0.142 120.442 120.400 -0.167 0.000 2.555 95 K HA 0.105 4.425 4.320 -0.000 0.000 0.193 95 K C 0.684 176.910 176.600 -0.623 0.000 1.032 95 K CA 0.796 56.842 56.287 -0.401 0.000 1.004 95 K CB -0.458 31.734 32.500 -0.514 0.000 0.804 95 K HN 0.499 nan 8.250 nan 0.000 0.496 96 F N 0.838 120.726 119.950 -0.103 0.000 2.682 96 F HA 0.220 4.747 4.527 -0.000 0.000 0.308 96 F C 1.734 177.489 175.800 -0.076 0.000 1.093 96 F CA -0.658 57.274 58.000 -0.114 0.000 1.244 96 F CB 0.517 39.471 39.000 -0.075 0.000 1.052 96 F HN -0.085 nan 8.300 nan 0.000 0.573 97 Q N 0.453 120.283 119.800 0.051 0.000 2.079 97 Q HA -0.066 4.274 4.340 -0.000 0.000 0.200 97 Q C 0.999 177.011 176.000 0.019 0.000 0.974 97 Q CA 1.183 57.007 55.803 0.035 0.000 0.840 97 Q CB -0.326 28.419 28.738 0.011 0.000 0.898 97 Q HN 0.362 nan 8.270 nan 0.000 0.430 98 N N -0.034 118.656 118.700 -0.016 0.000 2.235 98 N HA 0.174 4.914 4.740 -0.000 0.000 0.209 98 N C 0.207 175.709 175.510 -0.014 0.000 1.122 98 N CA -0.018 53.023 53.050 -0.015 0.000 0.845 98 N CB 0.903 39.369 38.487 -0.035 0.000 1.004 98 N HN 0.228 nan 8.380 nan 0.000 0.499 99 I N 1.559 122.122 120.570 -0.011 0.000 2.648 99 I HA -0.058 4.112 4.170 -0.000 0.000 0.284 99 I C 0.641 176.818 176.117 0.100 0.000 1.153 99 I CA 0.420 61.724 61.300 0.007 0.000 1.426 99 I CB 0.540 38.535 38.000 -0.007 0.000 1.381 99 I HN -0.085 nan 8.210 nan 0.000 0.571 100 Q N 5.219 125.095 119.800 0.127 0.000 2.297 100 Q HA 0.442 4.782 4.340 -0.000 0.000 0.269 100 Q C -1.281 174.872 176.000 0.255 0.000 1.051 100 Q CA -0.785 55.120 55.803 0.169 0.000 0.869 100 Q CB 2.664 31.453 28.738 0.085 0.000 1.346 100 Q HN 0.577 nan 8.270 nan 0.000 0.457 101 Y N -1.412 118.941 120.300 0.088 0.000 2.509 101 Y HA 0.885 5.435 4.550 -0.000 0.000 0.341 101 Y C -1.306 174.655 175.900 0.101 0.000 1.038 101 Y CA -1.001 57.158 58.100 0.099 0.000 1.089 101 Y CB 1.506 40.015 38.460 0.081 0.000 1.241 101 Y HN 0.641 nan 8.280 nan 0.000 0.468 102 A N 3.596 126.378 122.820 -0.064 0.000 2.594 102 A HA 0.882 5.202 4.320 -0.000 0.000 0.291 102 A C -1.696 175.826 177.584 -0.103 0.000 1.105 102 A CA -0.666 51.264 52.037 -0.179 0.000 0.694 102 A CB 1.353 20.369 19.000 0.026 0.000 1.291 102 A HN 1.224 nan 8.150 nan 0.000 0.410 103 F N -0.496 119.256 119.950 -0.331 0.000 2.779 103 F HA 0.700 5.226 4.527 -0.000 0.000 0.316 103 F C -0.738 174.942 175.800 -0.200 0.000 1.164 103 F CA -1.119 56.528 58.000 -0.588 0.000 0.924 103 F CB 1.169 39.903 39.000 -0.443 0.000 1.348 103 F HN 0.624 nan 8.300 nan 0.000 0.467 104 N N 0.725 119.429 118.700 0.006 0.000 2.430 104 N HA 0.511 5.250 4.740 -0.000 0.000 0.298 104 N C -1.382 174.148 175.510 0.034 0.000 1.130 104 N CA -0.838 52.247 53.050 0.059 0.000 0.894 104 N CB 2.092 40.692 38.487 0.188 0.000 1.209 104 N HN 0.794 nan 8.380 nan 0.000 0.503 105 R N 0.394 120.883 120.500 -0.019 0.000 2.500 105 R HA 0.285 4.625 4.340 -0.000 0.000 0.277 105 R C 1.074 177.347 176.300 -0.045 0.000 1.026 105 R CA -0.847 55.231 56.100 -0.035 0.000 1.058 105 R CB 1.123 31.416 30.300 -0.013 0.000 1.078 105 R HN 0.493 nan 8.270 nan 0.000 0.509 106 K N 1.413 121.772 120.400 -0.069 0.000 2.148 106 K HA -0.033 4.287 4.320 -0.000 0.000 0.204 106 K C 0.025 176.638 176.600 0.022 0.000 1.050 106 K CA 1.456 57.736 56.287 -0.012 0.000 0.942 106 K CB 0.205 32.729 32.500 0.039 0.000 0.724 106 K HN 0.595 nan 8.250 nan 0.000 0.446 107 E N -0.638 119.577 120.200 0.026 0.000 2.317 107 E HA 0.458 4.808 4.350 -0.000 0.000 0.270 107 E C -1.074 175.535 176.600 0.016 0.000 0.885 107 E CA -0.549 55.867 56.400 0.026 0.000 0.760 107 E CB 2.317 32.039 29.700 0.038 0.000 1.227 107 E HN 0.052 nan 8.360 nan 0.000 0.434 116 I N -0.209 120.336 120.570 -0.042 0.000 3.427 116 I HA 0.466 4.636 4.170 -0.000 0.000 0.288 116 I C 0.079 176.157 176.117 -0.065 0.000 1.249 116 I CA -0.036 61.241 61.300 -0.039 0.000 1.421 116 I CB 0.178 38.170 38.000 -0.014 0.000 1.086 116 I HN -0.042 nan 8.210 nan 0.000 0.448 117 I N 3.028 123.548 120.570 -0.082 0.000 2.395 117 I HA 0.242 4.412 4.170 -0.000 0.000 0.289 117 I C -0.132 175.836 176.117 -0.248 0.000 1.023 117 I CA -0.543 60.685 61.300 -0.121 0.000 1.350 117 I CB 1.341 39.296 38.000 -0.075 0.000 1.409 117 I HN -0.142 nan 8.210 nan 0.000 0.507 118 V N 5.750 125.373 119.914 -0.485 0.000 2.350 118 V HA 0.884 5.003 4.120 -0.000 0.000 0.276 118 V C 0.540 176.248 176.094 -0.643 0.000 1.028 118 V CA -0.126 61.773 62.300 -0.668 0.000 0.860 118 V CB 0.676 31.792 31.823 -1.179 0.000 0.990 118 V HN 1.120 nan 8.190 nan 0.000 0.453 119 G N 3.564 112.125 108.800 -0.398 0.000 2.343 119 G HA2 0.050 4.010 3.960 -0.000 0.000 0.465 119 G HA3 0.050 4.010 3.960 -0.000 0.000 0.465 119 G C -0.492 174.300 174.900 -0.180 0.000 1.282 119 G CA -0.592 44.321 45.100 -0.313 0.000 0.996 119 G HN 0.660 nan 8.290 nan 0.000 0.521 120 S N -0.059 115.565 115.700 -0.127 0.000 2.573 120 S HA 0.520 4.990 4.470 -0.000 0.000 0.277 120 S C 1.154 175.709 174.600 -0.075 0.000 1.346 120 S CA 0.385 58.537 58.200 -0.080 0.000 1.034 120 S CB 1.033 64.202 63.200 -0.051 0.000 0.879 120 S HN 1.980 nan 8.310 nan 0.000 0.528 121 A N 2.268 125.051 122.820 -0.061 0.000 2.565 121 A HA 0.145 4.464 4.320 -0.000 0.000 0.237 121 A C 1.050 178.605 177.584 -0.049 0.000 1.053 121 A CA -0.081 51.923 52.037 -0.056 0.000 0.755 121 A CB -0.298 18.674 19.000 -0.047 0.000 0.980 121 A HN 0.905 nan 8.150 nan 0.000 0.506 122 L N 1.262 122.451 121.223 -0.056 0.000 2.552 122 L HA 0.025 4.365 4.340 -0.000 0.000 0.227 122 L C 1.317 178.156 176.870 -0.052 0.000 1.146 122 L CA 0.241 55.046 54.840 -0.058 0.000 0.858 122 L CB -0.445 41.558 42.059 -0.093 0.000 0.969 122 L HN 0.873 nan 8.230 nan 0.000 0.451 123 E N 1.850 122.023 120.200 -0.045 0.000 2.558 123 E HA -0.162 4.188 4.350 -0.000 0.000 0.255 123 E C 0.118 176.701 176.600 -0.029 0.000 0.968 123 E CA 0.009 56.386 56.400 -0.037 0.000 0.939 123 E CB 0.238 29.919 29.700 -0.032 0.000 0.921 123 E HN 0.261 nan 8.360 nan 0.000 0.477 124 N N 2.638 121.322 118.700 -0.025 0.000 2.708 124 N HA -0.206 4.534 4.740 -0.000 0.000 0.251 124 N C -1.122 174.380 175.510 -0.014 0.000 1.123 124 N CA 1.226 54.266 53.050 -0.017 0.000 0.739 124 N CB -0.909 37.570 38.487 -0.014 0.000 1.113 124 N HN 0.518 nan 8.380 nan 0.000 0.561 125 K N 0.619 121.009 120.400 -0.017 0.000 2.118 125 K HA 0.396 4.716 4.320 -0.000 0.000 0.254 125 K C 0.322 176.925 176.600 0.004 0.000 0.961 125 K CA -0.587 55.697 56.287 -0.005 0.000 0.876 125 K CB 1.440 33.938 32.500 -0.003 0.000 1.077 125 K HN 0.023 nan 8.250 nan 0.000 0.440 126 R N 2.176 122.696 120.500 0.032 0.000 2.267 126 R HA 0.266 4.606 4.340 -0.000 0.000 0.319 126 R C -0.308 176.049 176.300 0.095 0.000 1.067 126 R CA -0.358 55.777 56.100 0.059 0.000 0.936 126 R CB 0.317 30.670 30.300 0.087 0.000 1.006 126 R HN 0.318 nan 8.270 nan 0.000 0.452 127 I N 4.685 125.268 120.570 0.022 0.000 2.378 127 I HA 0.220 4.390 4.170 -0.000 0.000 0.291 127 I C -0.403 175.651 176.117 -0.106 0.000 0.992 127 I CA -1.142 60.145 61.300 -0.022 0.000 1.154 127 I CB 1.306 39.227 38.000 -0.132 0.000 1.315 127 I HN 0.424 nan 8.210 nan 0.000 0.448 128 L N 7.871 128.993 121.223 -0.168 0.000 2.272 128 L HA 0.539 4.879 4.340 -0.000 0.000 0.289 128 L C -0.374 176.366 176.870 -0.216 0.000 1.032 128 L CA 0.044 54.676 54.840 -0.347 0.000 0.810 128 L CB 0.632 42.178 42.059 -0.854 0.000 1.205 128 L HN 0.369 nan 8.230 nan 0.000 0.422 129 I N 6.303 126.744 120.570 -0.215 0.000 2.371 129 I HA 0.286 4.456 4.170 -0.000 0.000 0.290 129 I C -0.041 176.003 176.117 -0.122 0.000 1.028 129 I CA -0.102 61.124 61.300 -0.123 0.000 1.345 129 I CB 1.183 39.056 38.000 -0.213 0.000 1.407 129 I HN 0.602 nan 8.210 nan 0.000 0.501 130 I N 6.077 126.584 120.570 -0.106 0.000 2.404 130 I HA 0.446 4.616 4.170 -0.000 0.000 0.293 130 I C -0.979 175.070 176.117 -0.114 0.000 0.992 130 I CA 0.053 61.248 61.300 -0.177 0.000 1.149 130 I CB 1.392 39.186 38.000 -0.343 0.000 1.315 130 I HN 0.579 nan 8.210 nan 0.000 0.446 131 D N 3.445 123.811 120.400 -0.058 0.000 2.752 131 D HA 0.208 4.848 4.640 -0.000 0.000 0.313 131 D C -0.296 176.044 176.300 0.067 0.000 1.225 131 D CA -0.212 53.786 54.000 -0.003 0.000 0.976 131 D CB 1.596 42.409 40.800 0.021 0.000 1.443 131 D HN 0.589 nan 8.370 nan 0.000 0.515 132 D N -0.741 119.699 120.400 0.067 0.000 2.232 132 D HA 0.064 4.704 4.640 -0.000 0.000 0.220 132 D C 0.386 176.697 176.300 0.018 0.000 0.982 132 D CA 0.912 54.966 54.000 0.090 0.000 0.892 132 D CB 0.002 40.860 40.800 0.097 0.000 1.040 132 D HN 0.123 nan 8.370 nan 0.000 0.463 133 V N 0.272 120.180 119.914 -0.010 0.000 2.888 133 V HA 0.380 4.500 4.120 -0.000 0.000 0.309 133 V C -0.921 175.155 176.094 -0.030 0.000 1.114 133 V CA -0.829 61.433 62.300 -0.064 0.000 0.940 133 V CB 2.293 34.042 31.823 -0.124 0.000 1.021 133 V HN 0.225 nan 8.190 nan 0.000 0.426 134 M N 2.327 121.913 119.600 -0.024 0.000 2.181 134 M HA 0.455 4.935 4.480 -0.000 0.000 0.323 134 M C 0.269 176.573 176.300 0.005 0.000 1.004 134 M CA -0.069 55.236 55.300 0.008 0.000 0.941 134 M CB 1.915 34.534 32.600 0.032 0.000 1.579 134 M HN 0.910 nan 8.290 nan 0.000 0.427 135 T N 2.193 116.751 114.554 0.008 0.000 3.480 135 T HA 0.286 4.636 4.350 -0.000 0.000 0.229 135 T C 1.097 175.812 174.700 0.026 0.000 0.944 135 T CA 0.619 62.725 62.100 0.011 0.000 1.388 135 T CB -0.017 68.843 68.868 -0.013 0.000 1.180 135 T HN 0.728 nan 8.240 nan 0.000 0.414 136 A N -0.003 122.830 122.820 0.022 0.000 2.267 136 A HA 0.586 4.906 4.320 -0.000 0.000 0.213 136 A C 1.804 179.414 177.584 0.043 0.000 1.192 136 A CA 0.937 52.991 52.037 0.030 0.000 0.851 136 A CB -0.499 18.513 19.000 0.020 0.000 0.881 136 A HN 0.982 nan 8.150 nan 0.000 0.494 137 G N -1.552 107.279 108.800 0.052 0.000 2.175 137 G HA2 -0.302 3.657 3.960 -0.000 0.000 0.244 137 G HA3 -0.302 3.657 3.960 -0.000 0.000 0.244 137 G C 0.999 175.949 174.900 0.085 0.000 0.982 137 G CA 1.015 46.158 45.100 0.073 0.000 0.641 137 G HN 0.424 nan 8.290 nan 0.000 0.527 138 T N 0.886 115.481 114.554 0.069 0.000 2.684 138 T HA 0.061 4.411 4.350 -0.000 0.000 0.267 138 T C 2.792 177.545 174.700 0.089 0.000 1.036 138 T CA 2.571 64.715 62.100 0.073 0.000 1.148 138 T CB -0.423 68.481 68.868 0.059 0.000 0.863 138 T HN 1.244 nan 8.240 nan 0.000 0.436 139 A N 1.087 123.958 122.820 0.085 0.000 1.877 139 A HA 0.005 4.325 4.320 -0.000 0.000 0.216 139 A C 2.325 179.977 177.584 0.114 0.000 1.186 139 A CA 1.254 53.346 52.037 0.090 0.000 0.620 139 A CB -0.811 18.235 19.000 0.077 0.000 0.822 139 A HN 0.545 nan 8.150 nan 0.000 0.443 140 I N -0.168 120.482 120.570 0.132 0.000 2.315 140 I HA -0.281 3.888 4.170 -0.000 0.000 0.248 140 I C 1.988 178.286 176.117 0.301 0.000 1.117 140 I CA 1.771 63.184 61.300 0.188 0.000 1.404 140 I CB -0.362 37.765 38.000 0.212 0.000 1.071 140 I HN 0.458 nan 8.210 nan 0.000 0.419 141 N N 0.530 119.377 118.700 0.245 0.000 2.104 141 N HA -0.241 4.499 4.740 -0.000 0.000 0.190 141 N C 1.593 177.224 175.510 0.202 0.000 1.024 141 N CA 1.532 54.723 53.050 0.236 0.000 0.853 141 N CB -0.066 38.513 38.487 0.153 0.000 1.008 141 N HN 0.429 nan 8.380 nan 0.000 0.424 142 E N 0.606 120.892 120.200 0.145 0.000 2.110 142 E HA -0.148 4.202 4.350 -0.000 0.000 0.193 142 E C 2.055 178.709 176.600 0.091 0.000 0.988 142 E CA 0.936 57.401 56.400 0.108 0.000 0.804 142 E CB -0.061 29.694 29.700 0.092 0.000 0.745 142 E HN 0.403 nan 8.360 nan 0.000 0.458 143 A N 0.667 123.544 122.820 0.095 0.000 1.898 143 A HA -0.151 4.168 4.320 -0.000 0.000 0.216 143 A C 1.865 179.352 177.584 -0.160 0.000 1.181 143 A CA 0.940 52.987 52.037 0.017 0.000 0.620 143 A CB -0.712 18.326 19.000 0.063 0.000 0.819 143 A HN 0.177 nan 8.150 nan 0.000 0.442 144 F N 0.540 120.389 119.950 -0.169 0.000 2.161 144 F HA -0.182 4.345 4.527 -0.000 0.000 0.300 144 F C 2.541 178.235 175.800 -0.177 0.000 1.089 144 F CA 1.818 59.661 58.000 -0.261 0.000 1.282 144 F CB 0.009 38.778 39.000 -0.386 0.000 1.010 144 F HN 0.208 nan 8.300 nan 0.000 0.485 145 E N 0.163 120.416 120.200 0.089 0.000 2.072 145 E HA -0.153 4.197 4.350 -0.000 0.000 0.191 145 E C 2.475 179.055 176.600 -0.034 0.000 0.985 145 E CA 1.087 57.513 56.400 0.044 0.000 0.801 145 E CB -0.580 29.155 29.700 0.059 0.000 0.750 145 E HN 0.417 nan 8.360 nan 0.000 0.452 146 I N 0.809 121.333 120.570 -0.077 0.000 2.208 146 I HA -0.277 3.893 4.170 -0.000 0.000 0.245 146 I C 2.356 178.331 176.117 -0.237 0.000 1.097 146 I CA 1.051 62.274 61.300 -0.128 0.000 1.363 146 I CB -0.262 37.679 38.000 -0.099 0.000 1.051 146 I HN 0.032 nan 8.210 nan 0.000 0.413 147 I N -0.262 120.089 120.570 -0.366 0.000 2.286 147 I HA -0.218 3.952 4.170 -0.000 0.000 0.245 147 I C 2.587 178.580 176.117 -0.206 0.000 1.104 147 I CA 1.035 62.096 61.300 -0.398 0.000 1.397 147 I CB -0.288 37.381 38.000 -0.552 0.000 1.072 147 I HN 0.091 nan 8.210 nan 0.000 0.417 148 S N 0.943 116.568 115.700 -0.125 0.000 2.368 148 S HA -0.154 4.316 4.470 -0.000 0.000 0.225 148 S C 1.775 176.348 174.600 -0.046 0.000 1.030 148 S CA 1.349 59.520 58.200 -0.048 0.000 0.999 148 S CB -0.405 62.806 63.200 0.017 0.000 0.844 148 S HN 0.431 nan 8.310 nan 0.000 0.459 149 N N 2.047 120.717 118.700 -0.050 0.000 2.205 149 N HA -0.042 4.698 4.740 -0.000 0.000 0.186 149 N C 1.376 176.854 175.510 -0.053 0.000 1.015 149 N CA 1.246 54.272 53.050 -0.041 0.000 0.862 149 N CB -0.439 38.027 38.487 -0.036 0.000 0.986 149 N HN 0.453 nan 8.380 nan 0.000 0.429 150 A N 0.036 122.807 122.820 -0.082 0.000 2.251 150 A HA 0.148 4.467 4.320 -0.000 0.000 0.209 150 A C 0.617 178.158 177.584 -0.073 0.000 1.187 150 A CA 0.122 52.109 52.037 -0.082 0.000 0.823 150 A CB -0.140 18.793 19.000 -0.112 0.000 0.846 150 A HN 0.266 nan 8.150 nan 0.000 0.486 151 K N -1.999 118.362 120.400 -0.065 0.000 3.391 151 K HA -0.146 4.174 4.320 -0.000 0.000 0.307 151 K C 0.605 177.172 176.600 -0.055 0.000 1.304 151 K CA 0.392 56.651 56.287 -0.048 0.000 0.904 151 K CB -2.091 30.388 32.500 -0.035 0.000 1.293 151 K HN 0.654 nan 8.250 nan 0.000 0.470 152 G N 0.774 109.523 108.800 -0.086 0.000 2.476 152 G HA2 0.336 4.296 3.960 -0.000 0.000 0.269 152 G HA3 0.336 4.296 3.960 -0.000 0.000 0.269 152 G C -0.257 174.596 174.900 -0.079 0.000 1.195 152 G CA -0.470 44.575 45.100 -0.092 0.000 0.843 152 G HN 0.015 nan 8.290 nan 0.000 0.545 153 Q N 1.142 120.910 119.800 -0.054 0.000 2.398 153 Q HA 0.236 4.576 4.340 -0.000 0.000 0.251 153 Q C -0.136 175.832 176.000 -0.053 0.000 0.999 153 Q CA -0.548 55.237 55.803 -0.030 0.000 0.874 153 Q CB 1.652 30.391 28.738 0.001 0.000 1.215 153 Q HN 0.265 nan 8.270 nan 0.000 0.470 154 V N 3.575 123.435 119.914 -0.091 0.000 2.450 154 V HA -0.015 4.105 4.120 -0.000 0.000 0.281 154 V C 1.432 177.508 176.094 -0.031 0.000 1.019 154 V CA 0.202 62.404 62.300 -0.163 0.000 1.062 154 V CB 0.460 32.030 31.823 -0.422 0.000 0.979 154 V HN 0.681 nan 8.190 nan 0.000 0.477 155 V N 1.988 121.883 119.914 -0.032 0.000 3.643 155 V HA 0.731 4.851 4.120 -0.000 0.000 0.280 155 V C 0.728 176.832 176.094 0.017 0.000 1.351 155 V CA 0.767 63.083 62.300 0.026 0.000 1.073 155 V CB 0.003 31.861 31.823 0.058 0.000 0.863 155 V HN 0.951 nan 8.190 nan 0.000 0.436 156 G N -0.882 107.891 108.800 -0.045 0.000 2.523 156 G HA2 0.516 4.476 3.960 -0.000 0.000 0.291 156 G HA3 0.516 4.476 3.960 -0.000 0.000 0.291 156 G C -1.638 173.200 174.900 -0.103 0.000 1.450 156 G CA 0.157 45.229 45.100 -0.046 0.000 0.790 156 G HN 0.402 nan 8.290 nan 0.000 0.496 157 S N -0.934 114.737 115.700 -0.049 0.000 2.548 157 S HA 0.817 5.287 4.470 -0.000 0.000 0.286 157 S C -1.238 173.339 174.600 -0.039 0.000 1.098 157 S CA -0.633 57.534 58.200 -0.054 0.000 0.930 157 S CB 1.396 64.617 63.200 0.034 0.000 1.070 157 S HN 1.090 nan 8.310 nan 0.000 0.480 158 I N 5.477 126.020 120.570 -0.046 0.000 2.619 158 I HA 0.653 4.823 4.170 -0.000 0.000 0.292 158 I C -1.240 174.925 176.117 0.079 0.000 1.100 158 I CA -1.027 60.282 61.300 0.014 0.000 1.043 158 I CB 1.414 39.428 38.000 0.023 0.000 1.239 158 I HN 0.816 nan 8.210 nan 0.000 0.420 159 I N 3.793 124.422 120.570 0.099 0.000 2.934 159 I HA 0.704 4.874 4.170 -0.000 0.000 0.306 159 I C 0.477 176.589 176.117 -0.008 0.000 1.110 159 I CA -0.800 60.562 61.300 0.104 0.000 1.019 159 I CB 2.057 40.069 38.000 0.020 0.000 1.227 159 I HN 0.587 nan 8.210 nan 0.000 0.434 160 A N 3.199 125.958 122.820 -0.101 0.000 1.872 160 A HA 0.146 4.465 4.320 -0.000 0.000 0.214 160 A C 0.763 178.113 177.584 -0.390 0.000 1.187 160 A CA 1.270 53.057 52.037 -0.416 0.000 0.614 160 A CB -0.177 18.637 19.000 -0.310 0.000 0.826 160 A HN 0.634 nan 8.150 nan 0.000 0.442 161 L N 0.265 121.282 121.223 -0.343 0.000 2.372 161 L HA 0.481 4.820 4.340 -0.000 0.000 0.274 161 L C -1.471 175.309 176.870 -0.150 0.000 0.988 161 L CA -0.738 53.903 54.840 -0.331 0.000 0.833 161 L CB 1.776 43.480 42.059 -0.590 0.000 1.236 161 L HN 0.155 nan 8.230 nan 0.000 0.410 162 D N 3.895 124.250 120.400 -0.076 0.000 2.365 162 D HA 0.202 4.842 4.640 -0.000 0.000 0.237 162 D C 0.846 177.162 176.300 0.027 0.000 1.190 162 D CA -0.007 53.987 54.000 -0.010 0.000 0.867 162 D CB 0.952 41.760 40.800 0.014 0.000 1.050 162 D HN 0.563 nan 8.370 nan 0.000 0.491 163 R N 2.413 122.943 120.500 0.049 0.000 2.316 163 R HA -0.010 4.330 4.340 -0.000 0.000 0.202 163 R C 0.356 176.748 176.300 0.153 0.000 1.029 163 R CA 0.203 56.382 56.100 0.132 0.000 1.018 163 R CB -0.067 30.304 30.300 0.119 0.000 0.888 163 R HN 0.601 nan 8.270 nan 0.000 0.471 164 Q N 0.353 120.213 119.800 0.100 0.000 2.468 164 Q HA -0.206 4.134 4.340 -0.000 0.000 0.289 164 Q C -1.055 175.015 176.000 0.117 0.000 1.299 164 Q CA 0.882 56.740 55.803 0.091 0.000 0.838 164 Q CB -1.198 27.584 28.738 0.073 0.000 1.195 164 Q HN 0.470 nan 8.270 nan 0.000 0.456 165 E N -0.153 120.119 120.200 0.120 0.000 2.221 165 E HA 0.504 4.854 4.350 -0.000 0.000 0.268 165 E C 0.145 176.802 176.600 0.094 0.000 0.933 165 E CA -0.604 55.875 56.400 0.131 0.000 0.809 165 E CB 1.774 31.563 29.700 0.149 0.000 1.190 165 E HN 0.186 nan 8.360 nan 0.000 0.406 166 V N -0.008 119.966 119.914 0.101 0.000 2.924 166 V HA 0.009 4.129 4.120 -0.000 0.000 0.305 166 V C 1.192 177.328 176.094 0.071 0.000 1.073 166 V CA -0.386 61.961 62.300 0.078 0.000 1.098 166 V CB 0.951 32.821 31.823 0.078 0.000 1.000 166 V HN 0.611 nan 8.190 nan 0.000 0.484 167 V N 1.945 121.890 119.914 0.051 0.000 2.343 167 V HA -0.045 4.075 4.120 -0.000 0.000 0.247 167 V C 1.308 177.433 176.094 0.052 0.000 1.051 167 V CA 2.326 64.651 62.300 0.043 0.000 1.036 167 V CB -0.222 31.616 31.823 0.026 0.000 0.654 167 V HN 1.113 nan 8.190 nan 0.000 0.451 168 S N -2.264 113.470 115.700 0.056 0.000 2.540 168 S HA 0.304 4.774 4.470 -0.000 0.000 0.275 168 S C 0.576 175.215 174.600 0.065 0.000 1.123 168 S CA 0.151 58.388 58.200 0.063 0.000 0.907 168 S CB 1.931 65.153 63.200 0.038 0.000 1.081 168 S HN 0.229 nan 8.310 nan 0.000 0.476 169 T N 1.941 116.542 114.554 0.078 0.000 3.035 169 T HA 0.013 4.363 4.350 -0.000 0.000 0.268 169 T C 0.597 175.300 174.700 0.005 0.000 1.109 169 T CA 1.507 63.628 62.100 0.034 0.000 1.119 169 T CB -0.384 68.490 68.868 0.010 0.000 0.900 169 T HN 0.594 nan 8.240 nan 0.000 0.503 170 D N 0.816 121.224 120.400 0.014 0.000 2.333 170 D HA 0.094 4.734 4.640 -0.000 0.000 0.208 170 D C 0.489 176.790 176.300 0.001 0.000 0.984 170 D CA 0.176 54.178 54.000 0.004 0.000 0.873 170 D CB -0.290 40.514 40.800 0.007 0.000 0.935 170 D HN 0.464 nan 8.370 nan 0.000 0.521 171 D N 0.880 121.283 120.400 0.005 0.000 2.434 171 D HA -0.047 4.593 4.640 -0.000 0.000 0.252 171 D C 1.390 177.689 176.300 -0.002 0.000 1.185 171 D CA 0.187 54.188 54.000 0.001 0.000 0.886 171 D CB 0.782 41.584 40.800 0.005 0.000 1.148 171 D HN 0.085 nan 8.370 nan 0.000 0.483 172 K N 2.775 123.171 120.400 -0.006 0.000 2.243 172 K HA -0.063 4.257 4.320 -0.000 0.000 0.201 172 K C 1.584 178.180 176.600 -0.006 0.000 1.051 172 K CA 0.503 56.786 56.287 -0.007 0.000 0.970 172 K CB 0.118 32.613 32.500 -0.008 0.000 0.755 172 K HN 0.463 nan 8.250 nan 0.000 0.465 173 E N 1.214 121.411 120.200 -0.005 0.000 2.152 173 E HA -0.081 4.269 4.350 -0.000 0.000 0.192 173 E C 0.639 177.239 176.600 -0.000 0.000 0.983 173 E CA 0.854 57.252 56.400 -0.004 0.000 0.818 173 E CB -0.162 29.535 29.700 -0.006 0.000 0.758 173 E HN 0.525 nan 8.360 nan 0.000 0.467 174 G N 1.228 110.029 108.800 0.002 0.000 2.246 174 G HA2 -0.280 3.679 3.960 -0.000 0.000 0.273 174 G HA3 -0.280 3.679 3.960 -0.000 0.000 0.273 174 G C 0.015 174.924 174.900 0.014 0.000 1.055 174 G CA 0.393 45.498 45.100 0.009 0.000 0.851 174 G HN 0.226 nan 8.290 nan 0.000 0.500 175 L N 1.061 122.290 121.223 0.011 0.000 2.485 175 L HA 0.323 4.663 4.340 -0.000 0.000 0.275 175 L C 1.666 178.551 176.870 0.024 0.000 1.207 175 L CA 0.394 55.242 54.840 0.013 0.000 0.855 175 L CB 0.654 42.715 42.059 0.004 0.000 1.114 175 L HN 0.573 nan 8.230 nan 0.000 0.485 176 S N 2.126 117.844 115.700 0.030 0.000 2.600 176 S HA 0.254 4.724 4.470 -0.000 0.000 0.265 176 S C 1.141 175.764 174.600 0.039 0.000 1.325 176 S CA -0.209 58.016 58.200 0.041 0.000 1.002 176 S CB 1.477 64.704 63.200 0.045 0.000 0.921 176 S HN 0.701 nan 8.310 nan 0.000 0.554 177 A N 1.676 124.524 122.820 0.046 0.000 1.908 177 A HA -0.084 4.236 4.320 -0.000 0.000 0.218 177 A C 2.463 180.080 177.584 0.054 0.000 1.181 177 A CA 2.325 54.391 52.037 0.047 0.000 0.627 177 A CB -2.081 16.951 19.000 0.052 0.000 0.818 177 A HN 1.210 nan 8.150 nan 0.000 0.445 178 T N -2.513 112.074 114.554 0.055 0.000 2.821 178 T HA -0.170 4.180 4.350 -0.000 0.000 0.267 178 T C 1.888 176.621 174.700 0.055 0.000 1.046 178 T CA 1.516 63.653 62.100 0.062 0.000 1.139 178 T CB -0.391 68.509 68.868 0.054 0.000 0.871 178 T HN 0.585 nan 8.240 nan 0.000 0.454 179 Q N 0.643 120.467 119.800 0.041 0.000 2.079 179 Q HA -0.046 4.294 4.340 -0.000 0.000 0.200 179 Q C 2.647 178.658 176.000 0.017 0.000 0.974 179 Q CA 1.860 57.681 55.803 0.029 0.000 0.840 179 Q CB -0.423 28.328 28.738 0.022 0.000 0.898 179 Q HN 0.571 nan 8.270 nan 0.000 0.430 180 T N 0.369 114.930 114.554 0.011 0.000 2.674 180 T HA -0.131 4.219 4.350 -0.000 0.000 0.265 180 T C 2.008 176.687 174.700 -0.034 0.000 1.039 180 T CA 1.379 63.468 62.100 -0.019 0.000 1.150 180 T CB -0.354 68.504 68.868 -0.017 0.000 0.864 180 T HN 0.042 nan 8.240 nan 0.000 0.427 181 V N 1.357 121.285 119.914 0.024 0.000 2.332 181 V HA -0.191 3.929 4.120 -0.000 0.000 0.248 181 V C 2.722 178.888 176.094 0.120 0.000 1.055 181 V CA 2.053 64.411 62.300 0.098 0.000 1.038 181 V CB -0.816 31.117 31.823 0.184 0.000 0.651 181 V HN 0.491 nan 8.190 nan 0.000 0.450 182 S N -1.309 114.444 115.700 0.089 0.000 2.423 182 S HA -0.210 4.260 4.470 -0.000 0.000 0.231 182 S C 2.059 176.682 174.600 0.038 0.000 1.014 182 S CA 1.827 60.078 58.200 0.084 0.000 0.965 182 S CB -0.169 63.070 63.200 0.066 0.000 0.785 182 S HN 0.625 nan 8.310 nan 0.000 0.495 183 K N 0.770 121.164 120.400 -0.010 0.000 2.021 183 K HA 0.006 4.326 4.320 -0.000 0.000 0.205 183 K C 2.307 178.846 176.600 -0.102 0.000 1.047 183 K CA 1.025 57.286 56.287 -0.043 0.000 0.943 183 K CB -0.273 32.197 32.500 -0.049 0.000 0.725 183 K HN 0.236 nan 8.250 nan 0.000 0.439 184 K N -0.337 119.938 120.400 -0.209 0.000 2.009 184 K HA -0.177 4.143 4.320 -0.000 0.000 0.210 184 K C 1.656 177.995 176.600 -0.433 0.000 1.049 184 K CA 1.777 57.815 56.287 -0.416 0.000 0.929 184 K CB -0.109 31.963 32.500 -0.713 0.000 0.714 184 K HN 0.185 nan 8.250 nan 0.000 0.440 185 Y N -0.714 119.506 120.300 -0.133 0.000 2.500 185 Y HA 0.253 4.803 4.550 -0.000 0.000 0.270 185 Y C 1.189 177.088 175.900 -0.002 0.000 1.134 185 Y CA 0.342 58.387 58.100 -0.091 0.000 1.293 185 Y CB 0.625 38.989 38.460 -0.160 0.000 1.063 185 Y HN 0.332 nan 8.280 nan 0.000 0.534 186 G N 1.660 110.524 108.800 0.106 0.000 2.246 186 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.273 186 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.273 186 G C -0.093 174.871 174.900 0.106 0.000 1.055 186 G CA 0.501 45.650 45.100 0.082 0.000 0.851 186 G HN 0.517 nan 8.290 nan 0.000 0.500 187 I N -3.576 117.076 120.570 0.136 0.000 2.828 187 I HA 0.797 4.967 4.170 -0.000 0.000 0.302 187 I C -2.674 173.507 176.117 0.107 0.000 1.101 187 I CA -3.514 57.863 61.300 0.128 0.000 1.031 187 I CB 2.138 40.240 38.000 0.171 0.000 1.231 187 I HN -0.135 nan 8.210 nan 0.000 0.427 188 P HA 0.191 nan 4.420 nan 0.000 0.271 188 P C -0.824 176.516 177.300 0.066 0.000 1.220 188 P CA -0.157 62.982 63.100 0.065 0.000 0.768 188 P CB 0.934 32.664 31.700 0.051 0.000 0.848 189 V N 5.372 125.325 119.914 0.066 0.000 2.313 189 V HA 0.277 4.397 4.120 -0.000 0.000 0.278 189 V C 0.332 176.451 176.094 0.041 0.000 1.017 189 V CA -0.415 61.923 62.300 0.063 0.000 0.823 189 V CB 0.648 32.522 31.823 0.084 0.000 1.010 189 V HN 0.384 nan 8.190 nan 0.000 0.443 190 L N 4.168 125.406 121.223 0.025 0.000 2.375 190 L HA 0.830 5.170 4.340 -0.000 0.000 0.268 190 L C 0.318 177.190 176.870 0.003 0.000 1.058 190 L CA -0.154 54.695 54.840 0.015 0.000 0.803 190 L CB 1.966 44.029 42.059 0.008 0.000 1.212 190 L HN 0.769 nan 8.230 nan 0.000 0.451 191 S N -0.407 115.279 115.700 -0.023 0.000 2.536 191 S HA 0.495 4.965 4.470 -0.000 0.000 0.271 191 S C 0.460 174.970 174.600 -0.151 0.000 1.134 191 S CA -0.842 57.313 58.200 -0.075 0.000 0.897 191 S CB 1.337 64.505 63.200 -0.055 0.000 1.094 191 S HN 0.520 nan 8.310 nan 0.000 0.473 192 I N 1.151 121.544 120.570 -0.295 0.000 2.179 192 I HA -0.053 4.117 4.170 -0.000 0.000 0.242 192 I C 0.712 176.606 176.117 -0.371 0.000 1.088 192 I CA 1.296 62.346 61.300 -0.415 0.000 1.357 192 I CB -0.178 37.311 38.000 -0.852 0.000 1.051 192 I HN 0.698 nan 8.210 nan 0.000 0.409 193 V N -3.822 115.918 119.914 -0.290 0.000 3.159 193 V HA 0.596 4.716 4.120 -0.000 0.000 0.308 193 V C -0.527 175.581 176.094 0.023 0.000 1.190 193 V CA -0.823 61.376 62.300 -0.169 0.000 1.037 193 V CB 1.737 33.504 31.823 -0.093 0.000 1.060 193 V HN -0.028 nan 8.190 nan 0.000 0.437 194 S N 0.572 116.473 115.700 0.335 0.000 2.704 194 S HA 0.596 5.066 4.470 -0.000 0.000 0.305 194 S C 0.584 175.243 174.600 0.099 0.000 1.107 194 S CA -0.303 57.995 58.200 0.164 0.000 0.993 194 S CB 1.646 64.905 63.200 0.098 0.000 1.110 194 S HN 1.065 nan 8.310 nan 0.000 0.534 195 L N 1.955 123.204 121.223 0.044 0.000 2.079 195 L HA -0.045 4.295 4.340 -0.000 0.000 0.210 195 L C 1.915 178.774 176.870 -0.017 0.000 1.081 195 L CA 1.726 56.574 54.840 0.013 0.000 0.752 195 L CB -0.721 41.365 42.059 0.045 0.000 0.896 195 L HN 0.778 nan 8.230 nan 0.000 0.433 196 I N -0.607 119.921 120.570 -0.070 0.000 2.264 196 I HA -0.334 3.836 4.170 -0.000 0.000 0.248 196 I C 2.305 178.349 176.117 -0.123 0.000 1.111 196 I CA 1.805 63.028 61.300 -0.128 0.000 1.382 196 I CB -0.440 37.439 38.000 -0.202 0.000 1.060 196 I HN 0.469 nan 8.210 nan 0.000 0.418 197 H N -0.177 118.902 119.070 0.016 0.000 2.353 197 H HA -0.104 4.452 4.556 -0.000 0.000 0.300 197 H C 2.283 177.663 175.328 0.087 0.000 1.090 197 H CA 2.202 58.266 56.048 0.028 0.000 1.327 197 H CB -0.281 29.469 29.762 -0.020 0.000 1.383 197 H HN 0.325 nan 8.280 nan 0.000 0.508 198 I N 0.302 120.985 120.570 0.190 0.000 2.127 198 I HA -0.279 3.890 4.170 -0.000 0.000 0.241 198 I C 2.060 178.268 176.117 0.152 0.000 1.075 198 I CA 1.439 62.853 61.300 0.189 0.000 1.334 198 I CB -0.276 37.801 38.000 0.128 0.000 1.040 198 I HN 0.221 nan 8.210 nan 0.000 0.405 199 I N 0.133 120.746 120.570 0.071 0.000 2.179 199 I HA -0.282 3.887 4.170 -0.000 0.000 0.242 199 I C 2.559 178.697 176.117 0.035 0.000 1.088 199 I CA 1.676 62.993 61.300 0.028 0.000 1.357 199 I CB -0.708 37.290 38.000 -0.004 0.000 1.051 199 I HN 0.254 nan 8.210 nan 0.000 0.409 200 T N -0.112 114.476 114.554 0.056 0.000 2.708 200 T HA -0.251 4.099 4.350 -0.000 0.000 0.266 200 T C 1.811 176.578 174.700 0.112 0.000 1.037 200 T CA 1.645 63.783 62.100 0.065 0.000 1.146 200 T CB -0.487 68.418 68.868 0.061 0.000 0.865 200 T HN 0.320 nan 8.240 nan 0.000 0.435 201 Y N 1.603 121.926 120.300 0.039 0.000 2.163 201 Y HA 0.077 4.627 4.550 -0.000 0.000 0.288 201 Y C 1.945 177.863 175.900 0.030 0.000 1.136 201 Y CA 0.894 59.018 58.100 0.041 0.000 1.147 201 Y CB -0.506 37.989 38.460 0.059 0.000 0.987 201 Y HN 0.116 nan 8.280 nan 0.000 0.509 202 L N -0.191 120.973 121.223 -0.099 0.000 2.395 202 L HA -0.075 4.265 4.340 -0.000 0.000 0.218 202 L C 1.323 178.087 176.870 -0.176 0.000 1.130 202 L CA 0.976 55.700 54.840 -0.192 0.000 0.826 202 L CB -0.533 41.513 42.059 -0.023 0.000 0.941 202 L HN 0.305 nan 8.230 nan 0.000 0.451 203 E N -0.577 119.552 120.200 -0.119 0.000 3.360 203 E HA -0.357 3.993 4.350 -0.000 0.000 0.397 203 E C 1.331 177.867 176.600 -0.106 0.000 1.549 203 E CA 1.132 57.473 56.400 -0.098 0.000 1.539 203 E CB -1.439 28.199 29.700 -0.103 0.000 1.621 203 E HN 0.460 nan 8.360 nan 0.000 0.465 204 G N -0.029 108.710 108.800 -0.100 0.000 2.848 204 G HA2 -0.131 3.828 3.960 -0.000 0.000 0.208 204 G HA3 -0.131 3.828 3.960 -0.000 0.000 0.208 204 G C 1.063 175.898 174.900 -0.108 0.000 1.152 204 G CA 0.656 45.699 45.100 -0.095 0.000 0.789 204 G HN 0.180 nan 8.290 nan 0.000 0.531 205 R N -0.454 119.972 120.500 -0.123 0.000 2.235 205 R HA 0.153 4.492 4.340 -0.000 0.000 0.213 205 R C 0.396 176.592 176.300 -0.174 0.000 1.059 205 R CA 0.236 56.265 56.100 -0.118 0.000 0.997 205 R CB 0.016 30.255 30.300 -0.102 0.000 0.884 205 R HN 0.329 nan 8.270 nan 0.000 0.462 206 I N 2.175 122.598 120.570 -0.244 0.000 2.312 206 I HA 0.029 4.199 4.170 -0.000 0.000 0.291 206 I C 0.929 176.896 176.117 -0.251 0.000 1.031 206 I CA -0.534 60.521 61.300 -0.408 0.000 1.293 206 I CB 1.302 39.003 38.000 -0.498 0.000 1.403 206 I HN 0.107 nan 8.210 nan 0.000 0.484 207 T N 2.768 117.192 114.554 -0.217 0.000 2.795 207 T HA 0.166 4.516 4.350 -0.000 0.000 0.314 207 T C 1.355 175.992 174.700 -0.104 0.000 1.069 207 T CA -0.035 61.991 62.100 -0.124 0.000 1.071 207 T CB 1.275 70.093 68.868 -0.085 0.000 0.988 207 T HN 0.666 nan 8.240 nan 0.000 0.543 208 A N 0.555 123.336 122.820 -0.066 0.000 1.908 208 A HA -0.081 4.239 4.320 -0.000 0.000 0.218 208 A C 2.306 179.871 177.584 -0.032 0.000 1.181 208 A CA 2.084 54.094 52.037 -0.045 0.000 0.627 208 A CB -1.228 17.754 19.000 -0.031 0.000 0.818 208 A HN 1.051 nan 8.150 nan 0.000 0.445 209 E N 0.217 120.401 120.200 -0.026 0.000 2.047 209 E HA -0.193 4.157 4.350 -0.000 0.000 0.191 209 E C 1.854 178.456 176.600 0.003 0.000 0.987 209 E CA 1.754 58.151 56.400 -0.005 0.000 0.799 209 E CB -0.293 29.408 29.700 0.001 0.000 0.752 209 E HN 0.704 nan 8.360 nan 0.000 0.449 210 E N 0.217 120.400 120.200 -0.027 0.000 2.110 210 E HA -0.195 4.155 4.350 -0.000 0.000 0.193 210 E C 2.081 178.665 176.600 -0.026 0.000 0.988 210 E CA 1.056 57.440 56.400 -0.028 0.000 0.804 210 E CB -0.067 29.536 29.700 -0.162 0.000 0.745 210 E HN 0.155 nan 8.360 nan 0.000 0.458 211 K N 0.486 120.847 120.400 -0.065 0.000 2.057 211 K HA -0.134 4.186 4.320 -0.000 0.000 0.206 211 K C 2.435 179.044 176.600 0.016 0.000 1.050 211 K CA 1.474 57.736 56.287 -0.041 0.000 0.935 211 K CB -0.027 32.438 32.500 -0.059 0.000 0.715 211 K HN 0.090 nan 8.250 nan 0.000 0.439 212 S N 0.674 116.387 115.700 0.021 0.000 2.383 212 S HA -0.114 4.356 4.470 -0.000 0.000 0.227 212 S C 1.737 176.385 174.600 0.079 0.000 1.026 212 S CA 0.929 59.155 58.200 0.042 0.000 0.981 212 S CB -0.110 63.108 63.200 0.030 0.000 0.818 212 S HN 0.225 nan 8.310 nan 0.000 0.472 213 K N 0.818 121.274 120.400 0.094 0.000 2.097 213 K HA 0.110 4.430 4.320 -0.000 0.000 0.205 213 K C 2.058 178.784 176.600 0.209 0.000 1.050 213 K CA 1.475 57.849 56.287 0.144 0.000 0.938 213 K CB -0.425 32.161 32.500 0.144 0.000 0.718 213 K HN 0.424 nan 8.250 nan 0.000 0.442 214 I N 1.253 121.939 120.570 0.193 0.000 2.226 214 I HA -0.272 3.898 4.170 -0.000 0.000 0.245 214 I C 2.141 178.403 176.117 0.240 0.000 1.100 214 I CA 1.413 62.857 61.300 0.241 0.000 1.374 214 I CB -0.171 37.921 38.000 0.154 0.000 1.057 214 I HN 0.189 nan 8.210 nan 0.000 0.413 215 E N 0.342 120.633 120.200 0.151 0.000 2.077 215 E HA -0.279 4.071 4.350 -0.000 0.000 0.193 215 E C 2.252 178.928 176.600 0.127 0.000 0.989 215 E CA 1.255 57.725 56.400 0.118 0.000 0.800 215 E CB -0.064 29.678 29.700 0.069 0.000 0.746 215 E HN 0.519 nan 8.360 nan 0.000 0.452 216 Q N -0.507 119.374 119.800 0.136 0.000 2.124 216 Q HA -0.210 4.130 4.340 -0.000 0.000 0.202 216 Q C 1.904 178.000 176.000 0.160 0.000 0.977 216 Q CA 1.476 57.351 55.803 0.120 0.000 0.850 216 Q CB -0.240 28.567 28.738 0.115 0.000 0.901 216 Q HN 0.361 nan 8.270 nan 0.000 0.429 217 Y N 1.110 121.493 120.300 0.138 0.000 2.145 217 Y HA -0.213 4.337 4.550 -0.000 0.000 0.286 217 Y C 1.735 177.756 175.900 0.201 0.000 1.145 217 Y CA 1.432 59.658 58.100 0.210 0.000 1.148 217 Y CB -0.087 38.541 38.460 0.280 0.000 0.981 217 Y HN 0.020 nan 8.280 nan 0.000 0.507 218 L N -0.128 121.238 121.223 0.239 0.000 2.275 218 L HA -0.224 4.116 4.340 -0.000 0.000 0.215 218 L C 2.263 179.139 176.870 0.011 0.000 1.119 218 L CA 1.204 56.124 54.840 0.133 0.000 0.790 218 L CB -0.540 41.625 42.059 0.177 0.000 0.919 218 L HN 0.331 nan 8.230 nan 0.000 0.443 219 Q N -0.793 119.004 119.800 -0.005 0.000 2.291 219 Q HA -0.132 4.208 4.340 -0.000 0.000 0.205 219 Q C 1.991 177.904 176.000 -0.145 0.000 0.970 219 Q CA 1.739 57.512 55.803 -0.050 0.000 0.876 219 Q CB 0.008 28.732 28.738 -0.023 0.000 0.935 219 Q HN 0.486 nan 8.270 nan 0.000 0.455 220 T N -1.110 113.283 114.554 -0.268 0.000 2.939 220 T HA -0.021 4.329 4.350 -0.000 0.000 0.254 220 T C 0.654 174.962 174.700 -0.654 0.000 1.041 220 T CA 0.895 62.661 62.100 -0.557 0.000 1.142 220 T CB 0.023 68.370 68.868 -0.869 0.000 0.874 220 T HN 0.262 nan 8.240 nan 0.000 0.452 221 Y N 0.686 120.826 120.300 -0.265 0.000 2.471 221 Y HA 0.479 5.029 4.550 -0.000 0.000 0.249 221 Y C 1.558 177.400 175.900 -0.097 0.000 1.116 221 Y CA -1.397 56.565 58.100 -0.230 0.000 1.240 221 Y CB -0.056 38.144 38.460 -0.434 0.000 1.251 221 Y HN 0.150 nan 8.280 nan 0.000 0.527 222 G N 1.214 110.050 108.800 0.060 0.000 2.432 222 G HA2 0.357 4.317 3.960 -0.000 0.000 0.239 222 G HA3 0.357 4.317 3.960 -0.000 0.000 0.239 222 G C 0.205 175.141 174.900 0.060 0.000 1.291 222 G CA 0.095 45.248 45.100 0.088 0.000 0.863 222 G HN 0.354 nan 8.290 nan 0.000 0.560 223 A N 2.324 125.183 122.820 0.065 0.000 2.425 223 A HA 0.550 4.870 4.320 -0.000 0.000 0.242 223 A C 1.144 178.745 177.584 0.028 0.000 1.077 223 A CA -0.046 52.017 52.037 0.044 0.000 0.781 223 A CB 0.212 19.239 19.000 0.045 0.000 1.020 223 A HN 0.809 nan 8.150 nan 0.000 0.494 224 S N 0.000 115.711 115.700 0.019 0.000 2.498 224 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 224 S CA 0.000 58.206 58.200 0.011 0.000 1.107 224 S CB 0.000 63.203 63.200 0.006 0.000 0.593 224 S HN 0.000 nan 8.310 nan 0.000 0.517