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 1r5i_1_A DATA FIRST_RESID 1 DATA SEQUENCE IKEEHVIIQA EFYLNPDQSG EFXFDFDGDE IFHVDXAKKE TVWRLEEFGR DATA SEQUENCE FASFEAQGAL ANIAVDKANL EIXTKRSNYT PITNVPPEVT VLTNSPVELR DATA SEQUENCE EPNVLIcFID KFTPPVVNVT WLRNGKPVTT GVSETVFLPR EDHLFRKFHY DATA SEQUENCE LPFLPSTEDV YDcRVEHWGL DEPLLKHWEF D 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 I HA 0.000 nan 4.170 nan 0.000 0.288 1 I C 0.000 176.104 176.117 -0.021 0.000 1.063 1 I CA 0.000 61.291 61.300 -0.014 0.000 1.566 1 I CB 0.000 37.992 38.000 -0.013 0.000 1.214 2 K N 4.593 124.979 120.400 -0.024 0.000 2.336 2 K HA 0.257 4.578 4.320 0.001 0.000 0.290 2 K C -0.004 176.567 176.600 -0.047 0.000 1.067 2 K CA 0.109 56.375 56.287 -0.035 0.000 0.962 2 K CB 0.892 33.372 32.500 -0.034 0.000 1.008 2 K HN 0.291 nan 8.250 nan 0.000 0.467 3 E N 3.485 123.653 120.200 -0.054 0.000 2.229 3 E HA -0.011 4.339 4.350 0.001 0.000 0.283 3 E C -0.167 176.360 176.600 -0.123 0.000 1.030 3 E CA -0.114 56.245 56.400 -0.069 0.000 0.836 3 E CB 0.738 30.405 29.700 -0.054 0.000 1.068 3 E HN 0.527 nan 8.360 nan 0.000 0.401 4 E N 3.135 123.226 120.200 -0.181 0.000 2.206 4 E HA 0.061 4.412 4.350 0.001 0.000 0.195 4 E C -0.054 176.176 176.600 -0.617 0.000 0.935 4 E CA 0.249 56.406 56.400 -0.406 0.000 0.875 4 E CB 0.443 29.859 29.700 -0.474 0.000 0.841 4 E HN 0.528 nan 8.360 nan 0.000 0.477 5 H N -0.802 118.246 119.070 -0.036 0.000 2.980 5 H HA 0.467 5.024 4.556 0.001 0.000 0.367 5 H C -1.039 174.237 175.328 -0.087 0.000 1.206 5 H CA -0.705 55.281 56.048 -0.103 0.000 1.126 5 H CB 2.012 31.776 29.762 0.002 0.000 1.838 5 H HN -0.187 nan 8.280 nan 0.000 0.552 6 V N 3.096 122.996 119.914 -0.024 0.000 2.569 6 V HA 0.327 4.447 4.120 0.001 0.000 0.301 6 V C -0.117 175.973 176.094 -0.006 0.000 1.044 6 V CA -0.525 61.766 62.300 -0.015 0.000 0.874 6 V CB 2.075 33.868 31.823 -0.051 0.000 1.002 6 V HN 0.519 nan 8.190 nan 0.000 0.424 7 I N 5.840 126.460 120.570 0.084 0.000 2.362 7 I HA 0.527 4.697 4.170 0.001 0.000 0.289 7 I C -0.686 175.443 176.117 0.020 0.000 0.994 7 I CA -0.339 61.046 61.300 0.142 0.000 1.158 7 I CB 1.584 39.733 38.000 0.248 0.000 1.315 7 I HN 0.434 nan 8.210 nan 0.000 0.451 8 I N 6.001 126.531 120.570 -0.066 0.000 2.433 8 I HA 0.292 4.463 4.170 0.001 0.000 0.292 8 I C -0.245 175.578 176.117 -0.489 0.000 1.001 8 I CA -0.624 60.555 61.300 -0.202 0.000 1.119 8 I CB 2.000 39.913 38.000 -0.144 0.000 1.289 8 I HN 0.564 nan 8.210 nan 0.000 0.438 9 Q N 5.683 125.090 119.800 -0.655 0.000 2.368 9 Q HA 0.686 5.027 4.340 0.001 0.000 0.256 9 Q C -1.310 174.322 176.000 -0.613 0.000 0.980 9 Q CA -0.605 54.537 55.803 -1.101 0.000 0.887 9 Q CB 1.568 29.656 28.738 -1.085 0.000 1.221 9 Q HN 0.802 nan 8.270 nan 0.000 0.458 10 A N 4.699 127.179 122.820 -0.566 0.000 2.343 10 A HA 0.637 4.958 4.320 0.001 0.000 0.316 10 A C -1.145 176.287 177.584 -0.254 0.000 1.104 10 A CA -0.647 51.221 52.037 -0.282 0.000 0.768 10 A CB 1.044 19.971 19.000 -0.121 0.000 1.213 10 A HN 0.871 nan 8.150 nan 0.000 0.456 11 E N 0.875 121.026 120.200 -0.081 0.000 2.408 11 E HA 0.823 5.174 4.350 0.001 0.000 0.275 11 E C -1.230 175.489 176.600 0.198 0.000 0.935 11 E CA -0.725 55.676 56.400 0.002 0.000 0.775 11 E CB 2.125 31.865 29.700 0.066 0.000 1.277 11 E HN 0.958 nan 8.360 nan 0.000 0.455 12 F N -0.776 119.262 119.950 0.146 0.000 2.713 12 F HA 0.704 5.232 4.527 0.001 0.000 0.311 12 F C -2.270 173.648 175.800 0.197 0.000 1.141 12 F CA -1.244 56.846 58.000 0.151 0.000 0.939 12 F CB 1.304 40.389 39.000 0.143 0.000 1.325 12 F HN 0.559 nan 8.300 nan 0.000 0.453 13 Y N 2.390 122.953 120.300 0.438 0.000 2.470 13 Y HA 0.752 5.302 4.550 0.001 0.000 0.341 13 Y C -2.176 173.896 175.900 0.288 0.000 1.021 13 Y CA -1.277 56.994 58.100 0.285 0.000 1.025 13 Y CB 2.023 40.568 38.460 0.141 0.000 1.266 13 Y HN 0.970 nan 8.280 nan 0.000 0.448 14 L N 5.989 127.008 121.223 -0.340 0.000 2.386 14 L HA 0.647 4.987 4.340 0.001 0.000 0.271 14 L C -1.793 174.944 176.870 -0.222 0.000 0.993 14 L CA -0.360 54.381 54.840 -0.164 0.000 0.819 14 L CB 1.752 43.757 42.059 -0.090 0.000 1.294 14 L HN 0.709 nan 8.230 nan 0.000 0.414 15 N N 4.100 122.776 118.700 -0.039 0.000 2.335 15 N HA 0.610 5.350 4.740 0.001 0.000 0.304 15 N C -2.188 173.311 175.510 -0.017 0.000 1.135 15 N CA -1.346 51.707 53.050 0.006 0.000 0.817 15 N CB 1.920 40.463 38.487 0.094 0.000 1.294 15 N HN 0.492 nan 8.380 nan 0.000 0.497 16 P HA 0.145 nan 4.420 nan 0.000 0.253 16 P C -0.449 176.858 177.300 0.011 0.000 1.260 16 P CA 0.321 63.427 63.100 0.010 0.000 0.800 16 P CB 0.415 32.114 31.700 -0.001 0.000 1.162 17 D N 0.877 121.275 120.400 -0.003 0.000 2.182 17 D HA -0.165 4.475 4.640 0.001 0.000 0.201 17 D C 0.639 176.923 176.300 -0.028 0.000 0.986 17 D CA 0.856 54.861 54.000 0.009 0.000 0.847 17 D CB -0.416 40.400 40.800 0.026 0.000 0.942 17 D HN 0.190 nan 8.370 nan 0.000 0.467 18 Q N -0.667 119.066 119.800 -0.111 0.000 2.470 18 Q HA -0.160 4.180 4.340 0.001 0.000 0.294 18 Q C -0.987 174.896 176.000 -0.195 0.000 1.356 18 Q CA 0.550 56.280 55.803 -0.122 0.000 0.805 18 Q CB -1.991 26.799 28.738 0.087 0.000 1.157 18 Q HN 0.455 nan 8.270 nan 0.000 0.431 19 S N -1.552 113.934 115.700 -0.358 0.000 2.500 19 S HA 0.886 5.357 4.470 0.001 0.000 0.301 19 S C 0.181 174.624 174.600 -0.260 0.000 1.092 19 S CA -0.095 58.002 58.200 -0.172 0.000 1.030 19 S CB 2.556 65.745 63.200 -0.017 0.000 1.031 19 S HN 0.391 nan 8.310 nan 0.000 0.483 20 G N 0.410 109.140 108.800 -0.117 0.000 2.714 20 G HA2 0.715 4.676 3.960 0.001 0.000 0.292 20 G HA3 0.715 4.676 3.960 0.001 0.000 0.292 20 G C -1.574 173.091 174.900 -0.391 0.000 1.308 20 G CA -0.800 44.204 45.100 -0.159 0.000 0.964 20 G HN 0.837 nan 8.290 nan 0.000 0.484 21 E N -1.151 118.668 120.200 -0.636 0.000 2.372 21 E HA 0.554 4.904 4.350 0.001 0.000 0.279 21 E C -2.090 174.421 176.600 -0.149 0.000 0.946 21 E CA -0.671 55.451 56.400 -0.463 0.000 0.769 21 E CB 2.572 31.738 29.700 -0.890 0.000 1.230 21 E HN 0.335 nan 8.360 nan 0.000 0.442 25 D N 2.191 122.565 120.400 -0.043 0.000 2.738 25 D HA 0.400 5.040 4.640 0.001 0.000 0.237 25 D C -1.904 174.491 176.300 0.159 0.000 1.123 25 D CA -0.206 53.825 54.000 0.053 0.000 0.856 25 D CB 2.331 43.123 40.800 -0.012 0.000 1.552 25 D HN 0.325 nan 8.370 nan 0.000 0.480 26 F N 3.045 123.016 119.950 0.035 0.000 2.460 26 F HA 0.251 4.779 4.527 0.001 0.000 0.341 26 F C -0.150 175.675 175.800 0.043 0.000 1.130 26 F CA -0.681 57.336 58.000 0.029 0.000 0.962 26 F CB 0.811 39.808 39.000 -0.005 0.000 1.171 26 F HN 0.285 nan 8.300 nan 0.000 0.436 27 D N 4.632 124.683 120.400 -0.581 0.000 2.737 27 D HA -0.187 4.453 4.640 0.001 0.000 0.233 27 D C 1.258 177.475 176.300 -0.138 0.000 1.155 27 D CA 1.952 55.697 54.000 -0.425 0.000 0.667 27 D CB -1.078 39.337 40.800 -0.641 0.000 1.060 27 D HN 1.255 nan 8.370 nan 0.000 0.427 28 G N -1.163 107.609 108.800 -0.047 0.000 2.234 28 G HA2 -0.255 3.706 3.960 0.001 0.000 0.235 28 G HA3 -0.255 3.706 3.960 0.001 0.000 0.235 28 G C -0.125 174.834 174.900 0.098 0.000 0.997 28 G CA 0.208 45.332 45.100 0.039 0.000 0.623 28 G HN 0.451 nan 8.290 nan 0.000 0.514 29 D N 0.876 121.346 120.400 0.117 0.000 2.163 29 D HA 0.402 5.042 4.640 0.001 0.000 0.248 29 D C 0.004 176.415 176.300 0.186 0.000 1.035 29 D CA -0.387 53.708 54.000 0.158 0.000 0.872 29 D CB 1.615 42.533 40.800 0.196 0.000 1.183 29 D HN 0.411 nan 8.370 nan 0.000 0.445 30 E N 2.102 122.405 120.200 0.173 0.000 2.299 30 E HA 0.060 4.410 4.350 0.001 0.000 0.272 30 E C 0.705 177.468 176.600 0.272 0.000 1.043 30 E CA -0.237 56.265 56.400 0.170 0.000 0.895 30 E CB 0.650 30.435 29.700 0.141 0.000 1.011 30 E HN 0.420 nan 8.360 nan 0.000 0.432 31 I N 5.002 125.710 120.570 0.230 0.000 2.339 31 I HA 0.013 4.183 4.170 0.001 0.000 0.245 31 I C 0.523 176.972 176.117 0.552 0.000 1.096 31 I CA 0.645 62.165 61.300 0.367 0.000 1.408 31 I CB -0.038 38.134 38.000 0.286 0.000 1.092 31 I HN 0.482 nan 8.210 nan 0.000 0.423 32 F N -0.187 119.884 119.950 0.201 0.000 2.842 32 F HA 0.495 5.023 4.527 0.001 0.000 0.319 32 F C -1.047 174.799 175.800 0.076 0.000 1.159 32 F CA -1.252 56.759 58.000 0.019 0.000 0.902 32 F CB 0.815 39.454 39.000 -0.601 0.000 1.311 32 F HN -0.007 nan 8.300 nan 0.000 0.453 33 H N -0.484 118.641 119.070 0.091 0.000 2.977 33 H HA 0.808 5.365 4.556 0.001 0.000 0.350 33 H C -2.115 173.375 175.328 0.269 0.000 1.238 33 H CA -1.247 54.862 56.048 0.101 0.000 1.124 33 H CB 1.395 31.190 29.762 0.056 0.000 1.866 33 H HN 0.711 nan 8.280 nan 0.000 0.550 34 V N 2.309 122.365 119.914 0.236 0.000 2.384 34 V HA 0.098 4.219 4.120 0.001 0.000 0.287 34 V C 0.425 176.568 176.094 0.083 0.000 1.020 34 V CA -0.565 61.801 62.300 0.110 0.000 0.850 34 V CB 0.951 32.907 31.823 0.221 0.000 0.987 34 V HN 0.832 nan 8.190 nan 0.000 0.436 38 K N 0.500 120.920 120.400 0.033 0.000 2.361 38 K HA 0.098 4.418 4.320 0.001 0.000 0.196 38 K C 0.180 176.784 176.600 0.007 0.000 1.039 38 K CA 0.591 56.889 56.287 0.019 0.000 1.001 38 K CB 0.319 32.830 32.500 0.018 0.000 0.795 38 K HN 0.304 nan 8.250 nan 0.000 0.495 39 K N 2.265 122.670 120.400 0.009 0.000 3.974 39 K HA -0.194 4.127 4.320 0.001 0.000 0.280 39 K C -1.445 175.143 176.600 -0.021 0.000 0.949 39 K CA 1.088 57.372 56.287 -0.006 0.000 0.817 39 K CB -1.391 31.101 32.500 -0.014 0.000 1.535 39 K HN 0.616 nan 8.250 nan 0.000 0.444 40 E N 0.615 120.801 120.200 -0.023 0.000 2.363 40 E HA 0.284 4.634 4.350 0.001 0.000 0.281 40 E C -1.145 175.413 176.600 -0.070 0.000 0.953 40 E CA -0.844 55.532 56.400 -0.040 0.000 0.778 40 E CB 1.017 30.700 29.700 -0.029 0.000 1.220 40 E HN 0.116 nan 8.360 nan 0.000 0.431 41 T N 2.078 116.577 114.554 -0.090 0.000 2.888 41 T HA 0.262 4.613 4.350 0.001 0.000 0.301 41 T C -0.416 174.108 174.700 -0.295 0.000 1.001 41 T CA -0.195 61.779 62.100 -0.210 0.000 1.147 41 T CB 0.853 69.522 68.868 -0.331 0.000 0.931 41 T HN 0.411 nan 8.240 nan 0.000 0.541 42 V N 5.335 125.017 119.914 -0.387 0.000 2.482 42 V HA 0.559 4.680 4.120 0.001 0.000 0.295 42 V C -1.484 174.508 176.094 -0.171 0.000 1.026 42 V CA -1.127 61.022 62.300 -0.252 0.000 0.856 42 V CB 0.725 32.411 31.823 -0.228 0.000 1.001 42 V HN 0.911 nan 8.190 nan 0.000 0.424 43 W N 5.120 126.515 121.300 0.158 0.000 2.261 43 W HA 0.549 5.210 4.660 0.001 0.000 0.323 43 W C 1.441 178.090 176.519 0.217 0.000 1.243 43 W CA -0.451 57.053 57.345 0.264 0.000 1.210 43 W CB 0.884 30.482 29.460 0.229 0.000 1.149 43 W HN 0.660 nan 8.180 nan 0.000 0.562 44 R N 1.545 122.358 120.500 0.523 0.000 2.120 44 R HA 0.038 4.378 4.340 0.001 0.000 0.234 44 R C -0.162 176.184 176.300 0.078 0.000 1.123 44 R CA 1.407 57.689 56.100 0.303 0.000 0.975 44 R CB -0.338 30.176 30.300 0.355 0.000 0.866 44 R HN 0.526 nan 8.270 nan 0.000 0.446 45 L N 0.163 121.328 121.223 -0.097 0.000 2.438 45 L HA 0.274 4.615 4.340 0.001 0.000 0.270 45 L C 0.571 177.270 176.870 -0.286 0.000 0.972 45 L CA -0.692 53.898 54.840 -0.417 0.000 0.831 45 L CB 2.315 43.767 42.059 -1.012 0.000 1.273 45 L HN 0.114 nan 8.230 nan 0.000 0.405 46 E N 1.259 121.379 120.200 -0.134 0.000 2.171 46 E HA -0.267 4.083 4.350 0.001 0.000 0.197 46 E C 0.919 177.437 176.600 -0.137 0.000 0.997 46 E CA 1.661 58.021 56.400 -0.066 0.000 0.810 46 E CB 0.253 29.922 29.700 -0.051 0.000 0.738 46 E HN 0.655 nan 8.360 nan 0.000 0.467 47 E N 0.358 120.460 120.200 -0.164 0.000 2.118 47 E HA -0.179 4.171 4.350 0.001 0.000 0.195 47 E C 1.702 178.378 176.600 0.126 0.000 0.992 47 E CA 0.949 57.343 56.400 -0.010 0.000 0.804 47 E CB -0.292 29.463 29.700 0.093 0.000 0.741 47 E HN 0.231 nan 8.360 nan 0.000 0.458 48 F N 0.597 120.500 119.950 -0.077 0.000 2.154 48 F HA -0.076 4.451 4.527 0.001 0.000 0.301 48 F C 2.442 177.681 175.800 -0.934 0.000 1.087 48 F CA 1.316 59.139 58.000 -0.294 0.000 1.274 48 F CB -1.441 37.464 39.000 -0.159 0.000 1.009 48 F HN 0.147 nan 8.300 nan 0.000 0.485 49 G N -0.445 107.763 108.800 -0.987 0.000 2.471 49 G HA2 -0.206 3.755 3.960 0.001 0.000 0.219 49 G HA3 -0.206 3.755 3.960 0.001 0.000 0.219 49 G C 1.643 176.175 174.900 -0.613 0.000 1.125 49 G CA 0.054 44.423 45.100 -1.218 0.000 0.775 49 G HN 0.284 nan 8.290 nan 0.000 0.548 50 R N -0.736 119.415 120.500 -0.581 0.000 2.363 50 R HA 0.266 4.606 4.340 0.001 0.000 0.236 50 R C 0.137 175.748 176.300 -1.149 0.000 0.966 50 R CA 0.046 55.680 56.100 -0.776 0.000 1.100 50 R CB 0.014 29.791 30.300 -0.871 0.000 1.125 50 R HN 0.441 nan 8.270 nan 0.000 0.514 51 F N -1.722 118.071 119.950 -0.261 0.000 2.995 51 F HA 0.374 4.901 4.527 0.001 0.000 0.382 51 F C 0.334 176.000 175.800 -0.223 0.000 1.019 51 F CA -0.512 57.367 58.000 -0.202 0.000 1.078 51 F CB 0.739 39.636 39.000 -0.172 0.000 1.192 51 F HN -0.116 nan 8.300 nan 0.000 0.553 52 A N -0.022 122.674 122.820 -0.207 0.000 2.602 52 A HA 0.850 5.171 4.320 0.001 0.000 0.290 52 A C -0.670 176.857 177.584 -0.096 0.000 1.114 52 A CA -0.022 51.921 52.037 -0.156 0.000 0.683 52 A CB 1.206 20.106 19.000 -0.167 0.000 1.281 52 A HN 0.159 nan 8.150 nan 0.000 0.416 53 S N -0.779 115.004 115.700 0.137 0.000 2.671 53 S HA 0.893 5.363 4.470 0.001 0.000 0.277 53 S C -1.246 173.501 174.600 0.244 0.000 1.165 53 S CA -0.594 57.769 58.200 0.270 0.000 0.822 53 S CB 1.651 64.909 63.200 0.096 0.000 1.150 53 S HN 1.974 nan 8.310 nan 0.000 0.479 54 F N 0.446 120.344 119.950 -0.087 0.000 2.622 54 F HA 0.529 5.056 4.527 0.001 0.000 0.318 54 F C -1.088 174.610 175.800 -0.170 0.000 1.135 54 F CA -0.489 57.370 58.000 -0.236 0.000 1.015 54 F CB 1.809 40.414 39.000 -0.658 0.000 1.275 54 F HN 0.763 nan 8.300 nan 0.000 0.457 55 E N 4.512 124.160 120.200 -0.920 0.000 1.858 55 E HA 0.458 4.809 4.350 0.001 0.000 0.267 55 E C 0.956 177.106 176.600 -0.750 0.000 1.215 55 E CA 0.664 56.672 56.400 -0.653 0.000 0.952 55 E CB 0.830 30.235 29.700 -0.493 0.000 1.058 55 E HN 0.692 nan 8.360 nan 0.000 0.407 56 A N 3.944 126.537 122.820 -0.378 0.000 1.997 56 A HA -0.348 3.973 4.320 0.001 0.000 0.221 56 A C 1.993 179.444 177.584 -0.222 0.000 1.172 56 A CA 2.044 53.969 52.037 -0.188 0.000 0.645 56 A CB -0.469 18.481 19.000 -0.083 0.000 0.813 56 A HN 0.665 nan 8.150 nan 0.000 0.454 57 Q N -0.188 119.475 119.800 -0.229 0.000 2.152 57 Q HA -0.118 4.222 4.340 0.001 0.000 0.206 57 Q C 1.893 177.773 176.000 -0.201 0.000 0.985 57 Q CA 2.320 58.017 55.803 -0.177 0.000 0.863 57 Q CB -1.016 27.630 28.738 -0.154 0.000 0.904 57 Q HN 0.542 nan 8.270 nan 0.000 0.422 58 G N -0.207 108.413 108.800 -0.301 0.000 2.440 58 G HA2 -0.251 3.710 3.960 0.001 0.000 0.218 58 G HA3 -0.251 3.710 3.960 0.001 0.000 0.218 58 G C 1.478 176.224 174.900 -0.257 0.000 1.154 58 G CA 1.064 46.018 45.100 -0.244 0.000 0.767 58 G HN 0.559 nan 8.290 nan 0.000 0.552 59 A N 0.529 123.093 122.820 -0.427 0.000 1.883 59 A HA 0.001 4.322 4.320 0.001 0.000 0.217 59 A C 2.368 179.799 177.584 -0.256 0.000 1.186 59 A CA 1.798 53.409 52.037 -0.709 0.000 0.624 59 A CB -0.548 18.062 19.000 -0.649 0.000 0.822 59 A HN 0.478 nan 8.150 nan 0.000 0.444 60 L N -0.096 121.033 121.223 -0.156 0.000 2.043 60 L HA -0.151 4.190 4.340 0.001 0.000 0.212 60 L C 2.657 179.494 176.870 -0.054 0.000 1.075 60 L CA 2.332 57.129 54.840 -0.072 0.000 0.752 60 L CB -0.986 41.036 42.059 -0.062 0.000 0.891 60 L HN 0.375 nan 8.230 nan 0.000 0.432 61 A N -0.617 122.163 122.820 -0.066 0.000 1.877 61 A HA -0.247 4.074 4.320 0.001 0.000 0.216 61 A C 2.147 179.728 177.584 -0.006 0.000 1.186 61 A CA 1.981 53.997 52.037 -0.034 0.000 0.620 61 A CB -0.883 18.098 19.000 -0.032 0.000 0.822 61 A HN 0.574 nan 8.150 nan 0.000 0.443 62 N N -0.379 118.330 118.700 0.014 0.000 2.084 62 N HA -0.100 4.640 4.740 0.001 0.000 0.190 62 N C 1.413 176.973 175.510 0.084 0.000 1.030 62 N CA 1.419 54.522 53.050 0.088 0.000 0.849 62 N CB -0.393 38.221 38.487 0.211 0.000 1.012 62 N HN 0.397 nan 8.380 nan 0.000 0.423 63 I N 0.878 121.492 120.570 0.074 0.000 2.315 63 I HA -0.164 4.006 4.170 0.001 0.000 0.248 63 I C 2.087 178.179 176.117 -0.041 0.000 1.117 63 I CA 0.671 62.012 61.300 0.068 0.000 1.404 63 I CB -0.635 37.428 38.000 0.106 0.000 1.071 63 I HN 0.091 nan 8.210 nan 0.000 0.419 64 A N -0.093 122.701 122.820 -0.044 0.000 1.892 64 A HA -0.214 4.106 4.320 0.001 0.000 0.218 64 A C 2.436 179.959 177.584 -0.101 0.000 1.188 64 A CA 2.451 54.439 52.037 -0.082 0.000 0.631 64 A CB -1.187 17.784 19.000 -0.048 0.000 0.822 64 A HN 0.260 nan 8.150 nan 0.000 0.447 65 V N 0.318 120.201 119.914 -0.052 0.000 2.453 65 V HA -0.186 3.934 4.120 0.001 0.000 0.247 65 V C 2.110 178.174 176.094 -0.051 0.000 1.048 65 V CA 1.990 64.266 62.300 -0.040 0.000 1.049 65 V CB -0.823 30.998 31.823 -0.003 0.000 0.672 65 V HN 0.478 nan 8.190 nan 0.000 0.457 66 D N 0.369 120.746 120.400 -0.038 0.000 2.104 66 D HA -0.212 4.428 4.640 0.001 0.000 0.194 66 D C 2.142 178.365 176.300 -0.128 0.000 0.994 66 D CA 1.604 55.595 54.000 -0.014 0.000 0.830 66 D CB -0.203 40.642 40.800 0.075 0.000 0.959 66 D HN 0.419 nan 8.370 nan 0.000 0.452 67 K N 0.676 120.839 120.400 -0.395 0.000 2.063 67 K HA -0.152 4.168 4.320 0.001 0.000 0.208 67 K C 1.996 178.421 176.600 -0.291 0.000 1.048 67 K CA 1.449 57.289 56.287 -0.745 0.000 0.928 67 K CB -0.057 31.834 32.500 -1.015 0.000 0.713 67 K HN 0.039 nan 8.250 nan 0.000 0.442 68 A N 1.471 124.184 122.820 -0.178 0.000 1.902 68 A HA -0.172 4.149 4.320 0.001 0.000 0.217 68 A C 1.799 179.352 177.584 -0.051 0.000 1.181 68 A CA 1.698 53.682 52.037 -0.089 0.000 0.623 68 A CB -0.604 18.357 19.000 -0.064 0.000 0.818 68 A HN 0.394 nan 8.150 nan 0.000 0.443 69 N N 0.190 118.865 118.700 -0.041 0.000 2.166 69 N HA -0.109 4.631 4.740 0.001 0.000 0.186 69 N C 1.658 177.168 175.510 0.001 0.000 1.019 69 N CA 1.032 54.073 53.050 -0.014 0.000 0.856 69 N CB -0.468 38.019 38.487 0.000 0.000 0.993 69 N HN 0.406 nan 8.380 nan 0.000 0.426 70 L N 1.902 123.139 121.223 0.024 0.000 2.046 70 L HA -0.127 4.213 4.340 0.001 0.000 0.208 70 L C 2.100 178.993 176.870 0.037 0.000 1.077 70 L CA 1.729 56.611 54.840 0.070 0.000 0.747 70 L CB -0.755 41.418 42.059 0.190 0.000 0.896 70 L HN 0.250 nan 8.230 nan 0.000 0.432 71 E N -0.018 120.196 120.200 0.023 0.000 2.051 71 E HA -0.171 4.180 4.350 0.001 0.000 0.192 71 E C 1.325 177.910 176.600 -0.025 0.000 0.991 71 E CA 0.594 57.003 56.400 0.015 0.000 0.799 71 E CB -0.048 29.660 29.700 0.013 0.000 0.748 71 E HN 0.496 nan 8.360 nan 0.000 0.449 75 K N 1.592 121.675 120.400 -0.529 0.000 2.026 75 K HA -0.009 4.311 4.320 0.001 0.000 0.208 75 K C 2.363 178.721 176.600 -0.403 0.000 1.048 75 K CA 1.422 57.293 56.287 -0.694 0.000 0.929 75 K CB -0.033 32.287 32.500 -0.299 0.000 0.713 75 K HN 0.137 nan 8.250 nan 0.000 0.439 76 R N 0.585 120.950 120.500 -0.224 0.000 2.105 76 R HA -0.100 4.240 4.340 0.001 0.000 0.239 76 R C 2.043 178.271 176.300 -0.118 0.000 1.135 76 R CA 1.897 57.918 56.100 -0.131 0.000 0.967 76 R CB -0.254 29.995 30.300 -0.085 0.000 0.861 76 R HN 0.304 nan 8.270 nan 0.000 0.442 77 S N -0.274 115.342 115.700 -0.141 0.000 2.607 77 S HA -0.071 4.399 4.470 0.001 0.000 0.224 77 S C 0.456 175.007 174.600 -0.083 0.000 0.969 77 S CA 0.622 58.767 58.200 -0.091 0.000 0.927 77 S CB -0.536 62.619 63.200 -0.075 0.000 0.772 77 S HN 0.618 nan 8.310 nan 0.000 0.533 78 N N 0.312 118.927 118.700 -0.142 0.000 2.783 78 N HA -0.247 4.493 4.740 0.001 0.000 0.247 78 N C -1.123 174.442 175.510 0.092 0.000 1.089 78 N CA 0.513 53.543 53.050 -0.034 0.000 0.690 78 N CB -1.752 36.761 38.487 0.043 0.000 0.991 78 N HN 0.589 nan 8.380 nan 0.000 0.552 79 Y N -3.067 117.231 120.300 -0.003 0.000 3.389 79 Y HA -0.252 4.299 4.550 0.001 0.000 0.213 79 Y C 0.324 176.218 175.900 -0.011 0.000 1.272 79 Y CA 1.147 59.243 58.100 -0.006 0.000 1.444 79 Y CB -2.451 36.004 38.460 -0.009 0.000 1.445 79 Y HN 0.156 nan 8.280 nan 0.000 0.583 80 T N 3.297 117.883 114.554 0.053 0.000 2.761 80 T HA 0.333 4.683 4.350 0.001 0.000 0.296 80 T C -1.292 173.425 174.700 0.028 0.000 0.934 80 T CA -0.935 61.188 62.100 0.037 0.000 1.091 80 T CB 0.986 69.862 68.868 0.012 0.000 0.896 80 T HN 0.170 nan 8.240 nan 0.000 0.515 81 P HA 0.398 nan 4.420 nan 0.000 0.281 81 P C -0.019 177.281 177.300 0.001 0.000 1.249 81 P CA -0.766 62.337 63.100 0.004 0.000 0.810 81 P CB 1.133 32.823 31.700 -0.016 0.000 1.008 82 I N 0.905 121.474 120.570 -0.001 0.000 2.836 82 I HA 0.034 4.205 4.170 0.001 0.000 0.285 82 I C -0.069 176.060 176.117 0.021 0.000 1.174 82 I CA 0.220 61.529 61.300 0.016 0.000 1.405 82 I CB 0.674 38.692 38.000 0.029 0.000 1.385 82 I HN 0.309 nan 8.210 nan 0.000 0.594 83 T N 6.746 121.324 114.554 0.039 0.000 2.733 83 T HA 0.226 4.577 4.350 0.001 0.000 0.294 83 T C -0.122 174.633 174.700 0.092 0.000 0.956 83 T CA -0.578 61.551 62.100 0.048 0.000 0.987 83 T CB -0.036 68.855 68.868 0.039 0.000 0.920 83 T HN 0.505 nan 8.240 nan 0.000 0.470 84 N N 2.486 121.257 118.700 0.117 0.000 2.356 84 N HA 0.065 4.806 4.740 0.001 0.000 0.252 84 N C -0.611 175.021 175.510 0.204 0.000 1.241 84 N CA 0.183 53.364 53.050 0.218 0.000 0.861 84 N CB 0.711 39.339 38.487 0.234 0.000 1.075 84 N HN 0.289 nan 8.380 nan 0.000 0.461 85 V N 4.698 124.766 119.914 0.257 0.000 2.398 85 V HA 0.241 4.361 4.120 0.001 0.000 0.282 85 V C -2.019 174.153 176.094 0.129 0.000 1.014 85 V CA -1.561 60.833 62.300 0.157 0.000 0.838 85 V CB 1.820 33.707 31.823 0.107 0.000 1.018 85 V HN 0.570 nan 8.190 nan 0.000 0.432 86 P HA 0.166 nan 4.420 nan 0.000 0.267 86 P C -2.584 174.670 177.300 -0.075 0.000 1.200 86 P CA -0.759 62.334 63.100 -0.013 0.000 0.772 86 P CB 0.383 32.107 31.700 0.039 0.000 0.855 87 P HA 0.280 nan 4.420 nan 0.000 0.278 87 P C -0.611 176.640 177.300 -0.081 0.000 1.258 87 P CA -0.247 62.777 63.100 -0.125 0.000 0.811 87 P CB 1.050 32.494 31.700 -0.426 0.000 1.063 88 E N 0.189 120.369 120.200 -0.032 0.000 2.113 88 E HA 0.365 4.716 4.350 0.001 0.000 0.273 88 E C -0.806 175.765 176.600 -0.049 0.000 0.924 88 E CA -0.808 55.570 56.400 -0.038 0.000 0.764 88 E CB 1.356 31.043 29.700 -0.021 0.000 1.104 88 E HN 0.146 nan 8.360 nan 0.000 0.406 89 V N 2.792 122.667 119.914 -0.065 0.000 2.472 89 V HA 0.506 4.626 4.120 0.001 0.000 0.290 89 V C 0.131 176.216 176.094 -0.015 0.000 1.037 89 V CA -0.493 61.770 62.300 -0.061 0.000 0.908 89 V CB 1.747 33.502 31.823 -0.113 0.000 0.985 89 V HN 0.675 nan 8.190 nan 0.000 0.454 90 T N 3.535 118.116 114.554 0.045 0.000 2.933 90 T HA 0.690 5.041 4.350 0.001 0.000 0.305 90 T C -1.528 173.328 174.700 0.260 0.000 1.092 90 T CA -0.372 61.774 62.100 0.077 0.000 1.008 90 T CB 1.692 70.523 68.868 -0.061 0.000 1.102 90 T HN 0.391 nan 8.240 nan 0.000 0.469 91 V N 5.981 126.044 119.914 0.248 0.000 2.443 91 V HA 0.717 4.838 4.120 0.001 0.000 0.293 91 V C -0.738 175.570 176.094 0.357 0.000 1.021 91 V CA -0.688 61.808 62.300 0.328 0.000 0.848 91 V CB 0.878 32.852 31.823 0.251 0.000 0.998 91 V HN 0.964 nan 8.190 nan 0.000 0.424 92 L N 2.437 123.910 121.223 0.417 0.000 2.389 92 L HA 0.993 5.333 4.340 0.001 0.000 0.249 92 L C 0.176 177.175 176.870 0.214 0.000 1.083 92 L CA -0.634 54.413 54.840 0.346 0.000 0.876 92 L CB 1.580 43.835 42.059 0.326 0.000 1.489 92 L HN 0.584 nan 8.230 nan 0.000 0.412 93 T N -3.358 111.323 114.554 0.212 0.000 2.912 93 T HA 0.327 4.677 4.350 0.001 0.000 0.280 93 T C 0.622 175.433 174.700 0.184 0.000 0.989 93 T CA -0.188 61.998 62.100 0.142 0.000 0.995 93 T CB 0.944 69.933 68.868 0.203 0.000 1.077 93 T HN 0.683 nan 8.240 nan 0.000 0.531 94 N N 0.408 119.187 118.700 0.133 0.000 2.188 94 N HA -0.003 4.738 4.740 0.001 0.000 0.184 94 N C 0.372 175.940 175.510 0.098 0.000 1.018 94 N CA 1.093 54.209 53.050 0.110 0.000 0.858 94 N CB -0.122 38.393 38.487 0.046 0.000 0.989 94 N HN 0.900 nan 8.380 nan 0.000 0.426 95 S N -2.069 113.686 115.700 0.091 0.000 2.636 95 S HA 0.489 4.959 4.470 0.001 0.000 0.268 95 S C -3.057 171.605 174.600 0.103 0.000 1.159 95 S CA -1.259 56.990 58.200 0.081 0.000 0.815 95 S CB 1.546 64.769 63.200 0.038 0.000 1.130 95 S HN -0.029 nan 8.310 nan 0.000 0.471 96 P HA 0.248 nan 4.420 nan 0.000 0.267 96 P C 0.060 177.422 177.300 0.102 0.000 1.200 96 P CA -0.135 63.032 63.100 0.113 0.000 0.772 96 P CB 0.333 32.081 31.700 0.081 0.000 0.855 97 V N -0.389 119.619 119.914 0.155 0.000 2.539 97 V HA 0.638 4.758 4.120 0.001 0.000 0.292 97 V C -0.190 175.944 176.094 0.066 0.000 1.045 97 V CA -0.576 61.803 62.300 0.132 0.000 0.945 97 V CB 1.145 33.145 31.823 0.296 0.000 0.993 97 V HN 0.457 nan 8.190 nan 0.000 0.464 98 E N 2.938 123.144 120.200 0.011 0.000 2.292 98 E HA 0.478 4.828 4.350 0.001 0.000 0.272 98 E C -0.880 175.697 176.600 -0.038 0.000 0.881 98 E CA -0.720 55.670 56.400 -0.015 0.000 0.754 98 E CB 1.992 31.679 29.700 -0.021 0.000 1.201 98 E HN 1.035 nan 8.360 nan 0.000 0.425 99 L N 4.718 125.913 121.223 -0.047 0.000 2.578 99 L HA -0.002 4.338 4.340 0.001 0.000 0.279 99 L C 0.541 177.383 176.870 -0.047 0.000 1.227 99 L CA 0.612 55.421 54.840 -0.051 0.000 0.900 99 L CB 0.128 42.152 42.059 -0.058 0.000 1.144 99 L HN 0.735 nan 8.230 nan 0.000 0.496 100 R N 1.811 122.284 120.500 -0.045 0.000 4.010 100 R HA -0.217 4.123 4.340 0.001 0.000 0.409 100 R C 0.084 176.337 176.300 -0.078 0.000 1.120 100 R CA 1.526 57.596 56.100 -0.050 0.000 1.244 100 R CB -1.316 28.964 30.300 -0.033 0.000 1.799 100 R HN 0.809 nan 8.270 nan 0.000 0.559 101 E N 1.892 122.032 120.200 -0.098 0.000 2.089 101 E HA 0.276 4.626 4.350 0.001 0.000 0.284 101 E C -2.293 174.196 176.600 -0.185 0.000 1.023 101 E CA -2.039 54.294 56.400 -0.111 0.000 0.819 101 E CB 0.840 30.489 29.700 -0.085 0.000 1.076 101 E HN -0.098 nan 8.360 nan 0.000 0.396 102 P HA -0.130 nan 4.420 nan 0.000 0.263 102 P C -0.862 176.252 177.300 -0.311 0.000 1.162 102 P CA 0.538 63.492 63.100 -0.244 0.000 0.758 102 P CB 0.419 32.025 31.700 -0.157 0.000 0.773 103 N N 1.205 119.609 118.700 -0.494 0.000 3.344 103 N HA 0.566 5.307 4.740 0.001 0.000 0.296 103 N C -1.972 173.327 175.510 -0.352 0.000 1.571 103 N CA -0.424 52.348 53.050 -0.463 0.000 0.844 103 N CB 1.813 39.899 38.487 -0.669 0.000 1.718 103 N HN 0.003 nan 8.380 nan 0.000 0.589 104 V N 1.444 121.308 119.914 -0.083 0.000 2.777 104 V HA 0.462 4.583 4.120 0.001 0.000 0.306 104 V C -0.412 175.748 176.094 0.110 0.000 1.112 104 V CA -0.696 61.646 62.300 0.071 0.000 0.917 104 V CB 2.009 33.832 31.823 0.000 0.000 1.018 104 V HN 0.473 nan 8.190 nan 0.000 0.426 105 L N 5.084 126.228 121.223 -0.131 0.000 2.312 105 L HA 0.578 4.919 4.340 0.001 0.000 0.281 105 L C -0.638 176.170 176.870 -0.104 0.000 1.070 105 L CA -0.290 54.325 54.840 -0.375 0.000 0.805 105 L CB 1.351 42.830 42.059 -0.966 0.000 1.174 105 L HN 0.498 nan 8.230 nan 0.000 0.434 106 I N 2.896 123.498 120.570 0.052 0.000 2.389 106 I HA 0.206 4.376 4.170 0.001 0.000 0.288 106 I C -0.495 175.630 176.117 0.012 0.000 0.999 106 I CA -0.357 60.925 61.300 -0.030 0.000 1.129 106 I CB 1.904 39.776 38.000 -0.214 0.000 1.288 106 I HN 0.543 nan 8.210 nan 0.000 0.444 107 c N 8.002 126.603 118.600 0.002 0.000 2.239 107 c HA 0.532 5.103 4.570 0.001 0.000 0.325 107 c C -0.328 173.633 174.090 -0.215 0.000 1.231 107 c CA -0.603 55.692 56.329 -0.057 0.000 1.652 107 c CB -1.010 41.284 42.510 -0.359 0.000 2.284 107 c HN 0.518 nan 8.230 nan 0.000 0.499 108 F N 6.812 126.684 119.950 -0.130 0.000 2.405 108 F HA 0.551 5.078 4.527 0.001 0.000 0.355 108 F C 0.507 176.156 175.800 -0.252 0.000 1.121 108 F CA -0.851 56.972 58.000 -0.294 0.000 1.112 108 F CB 0.479 39.336 39.000 -0.238 0.000 1.126 108 F HN 0.325 nan 8.300 nan 0.000 0.481 109 I N 3.517 124.016 120.570 -0.118 0.000 2.355 109 I HA 0.322 4.492 4.170 0.001 0.000 0.288 109 I C -0.667 175.511 176.117 0.102 0.000 0.999 109 I CA -0.379 60.877 61.300 -0.072 0.000 1.163 109 I CB 1.368 39.266 38.000 -0.170 0.000 1.316 109 I HN 0.489 nan 8.210 nan 0.000 0.454 110 D N 5.084 125.561 120.400 0.127 0.000 2.531 110 D HA 0.365 5.005 4.640 0.001 0.000 0.244 110 D C -0.565 175.860 176.300 0.208 0.000 1.090 110 D CA -0.642 53.454 54.000 0.161 0.000 0.989 110 D CB 1.585 42.400 40.800 0.024 0.000 1.433 110 D HN 0.350 nan 8.370 nan 0.000 0.492 111 K N 0.428 120.874 120.400 0.076 0.000 3.278 111 K HA -0.199 4.121 4.320 0.001 0.000 0.270 111 K C -0.685 175.966 176.600 0.085 0.000 0.955 111 K CA 0.696 56.992 56.287 0.016 0.000 0.723 111 K CB -1.816 30.687 32.500 0.005 0.000 1.382 111 K HN 0.368 nan 8.250 nan 0.000 0.461 112 F N -2.821 117.113 119.950 -0.028 0.000 2.675 112 F HA 0.842 5.370 4.527 0.001 0.000 0.324 112 F C -0.274 175.584 175.800 0.096 0.000 1.106 112 F CA -0.881 57.076 58.000 -0.071 0.000 0.970 112 F CB 2.398 41.225 39.000 -0.289 0.000 1.385 112 F HN -0.122 nan 8.300 nan 0.000 0.489 113 T N 1.498 116.246 114.554 0.323 0.000 3.033 113 T HA 0.378 4.728 4.350 0.001 0.000 0.362 113 T C -3.250 171.748 174.700 0.496 0.000 1.723 113 T CA -0.945 61.368 62.100 0.355 0.000 1.110 113 T CB 1.665 70.660 68.868 0.211 0.000 1.515 113 T HN 0.683 nan 8.240 nan 0.000 0.484 114 P HA 0.312 nan 4.420 nan 0.000 0.273 114 P C -2.532 174.788 177.300 0.033 0.000 1.250 114 P CA -1.203 61.998 63.100 0.169 0.000 0.793 114 P CB -0.261 31.523 31.700 0.139 0.000 1.011 115 P HA 0.077 nan 4.420 nan 0.000 0.232 115 P C -0.645 176.000 177.300 -1.091 0.000 1.738 115 P CA 0.284 62.553 63.100 -1.385 0.000 0.948 115 P CB -0.330 29.843 31.700 -2.545 0.000 1.943 116 V N 1.144 120.882 119.914 -0.293 0.000 2.569 116 V HA 0.444 4.564 4.120 0.001 0.000 0.301 116 V C -0.159 175.842 176.094 -0.155 0.000 1.044 116 V CA -0.777 61.394 62.300 -0.216 0.000 0.874 116 V CB 2.689 34.308 31.823 -0.339 0.000 1.002 116 V HN 0.055 nan 8.190 nan 0.000 0.424 117 V N 4.451 124.370 119.914 0.009 0.000 3.120 117 V HA 0.635 4.755 4.120 0.001 0.000 0.303 117 V C -1.487 174.534 176.094 -0.123 0.000 1.238 117 V CA -0.572 61.659 62.300 -0.114 0.000 1.008 117 V CB 2.856 34.602 31.823 -0.129 0.000 1.064 117 V HN 0.967 nan 8.190 nan 0.000 0.434 118 N N 2.923 121.499 118.700 -0.207 0.000 2.442 118 N HA 0.706 5.446 4.740 0.001 0.000 0.274 118 N C -1.390 173.974 175.510 -0.243 0.000 1.002 118 N CA -0.258 52.688 53.050 -0.173 0.000 0.910 118 N CB 1.873 40.264 38.487 -0.160 0.000 1.244 118 N HN 0.481 nan 8.380 nan 0.000 0.492 119 V N 2.045 121.788 119.914 -0.286 0.000 2.667 119 V HA 0.657 4.777 4.120 0.001 0.000 0.308 119 V C -0.396 175.487 176.094 -0.352 0.000 1.048 119 V CA -0.563 61.449 62.300 -0.480 0.000 0.928 119 V CB 1.918 33.122 31.823 -1.032 0.000 1.004 119 V HN 0.793 nan 8.190 nan 0.000 0.444 120 T N 1.105 115.429 114.554 -0.383 0.000 3.011 120 T HA 0.411 4.762 4.350 0.001 0.000 0.303 120 T C -1.112 173.445 174.700 -0.238 0.000 0.997 120 T CA -0.470 61.503 62.100 -0.211 0.000 1.007 120 T CB 0.787 69.591 68.868 -0.108 0.000 1.017 120 T HN 0.529 nan 8.240 nan 0.000 0.443 121 W N 2.579 123.871 121.300 -0.013 0.000 2.315 121 W HA 0.666 5.327 4.660 0.001 0.000 0.316 121 W C -0.270 176.280 176.519 0.051 0.000 1.211 121 W CA -0.852 56.504 57.345 0.020 0.000 1.201 121 W CB 0.819 30.301 29.460 0.036 0.000 1.184 121 W HN 0.387 nan 8.180 nan 0.000 0.544 122 L N 3.982 125.417 121.223 0.353 0.000 2.409 122 L HA 0.505 4.846 4.340 0.001 0.000 0.272 122 L C -0.239 176.754 176.870 0.206 0.000 0.980 122 L CA -1.150 53.822 54.840 0.220 0.000 0.826 122 L CB 2.079 44.214 42.059 0.126 0.000 1.268 122 L HN 0.362 nan 8.230 nan 0.000 0.407 123 R N 3.773 124.318 120.500 0.075 0.000 2.337 123 R HA 0.304 4.645 4.340 0.001 0.000 0.319 123 R C -0.505 175.724 176.300 -0.119 0.000 0.954 123 R CA -0.449 55.538 56.100 -0.188 0.000 0.840 123 R CB 0.642 30.812 30.300 -0.217 0.000 1.164 123 R HN 0.709 nan 8.270 nan 0.000 0.472 124 N N 3.325 121.950 118.700 -0.125 0.000 2.714 124 N HA -0.215 4.525 4.740 0.001 0.000 0.252 124 N C 0.690 176.195 175.510 -0.009 0.000 1.014 124 N CA 1.713 54.731 53.050 -0.052 0.000 0.735 124 N CB -1.109 37.343 38.487 -0.059 0.000 0.924 124 N HN 1.093 nan 8.380 nan 0.000 0.540 125 G N -1.709 107.100 108.800 0.015 0.000 2.267 125 G HA2 -0.381 3.580 3.960 0.001 0.000 0.257 125 G HA3 -0.381 3.580 3.960 0.001 0.000 0.257 125 G C -0.015 174.901 174.900 0.027 0.000 0.998 125 G CA 0.856 45.969 45.100 0.023 0.000 0.620 125 G HN 0.570 nan 8.290 nan 0.000 0.529 126 K N 1.418 121.835 120.400 0.027 0.000 2.183 126 K HA 0.525 4.845 4.320 0.001 0.000 0.274 126 K C -2.820 173.819 176.600 0.065 0.000 1.009 126 K CA -2.051 54.259 56.287 0.038 0.000 0.888 126 K CB 1.731 34.250 32.500 0.030 0.000 1.078 126 K HN 0.011 nan 8.250 nan 0.000 0.459 127 P HA -0.046 nan 4.420 nan 0.000 0.271 127 P C -0.699 176.673 177.300 0.121 0.000 1.220 127 P CA -0.476 62.684 63.100 0.100 0.000 0.768 127 P CB 0.732 32.476 31.700 0.074 0.000 0.848 128 V N 1.678 121.700 119.914 0.179 0.000 2.532 128 V HA 0.553 4.674 4.120 0.001 0.000 0.295 128 V C 0.194 176.387 176.094 0.164 0.000 1.041 128 V CA 0.205 62.601 62.300 0.160 0.000 0.926 128 V CB 1.618 33.546 31.823 0.175 0.000 0.992 128 V HN 0.533 nan 8.190 nan 0.000 0.457 129 T N 1.658 116.279 114.554 0.112 0.000 3.177 129 T HA 0.136 4.487 4.350 0.001 0.000 0.262 129 T C 0.844 175.586 174.700 0.070 0.000 0.959 129 T CA 0.737 62.902 62.100 0.107 0.000 0.996 129 T CB -0.077 68.847 68.868 0.094 0.000 1.185 129 T HN 1.116 nan 8.240 nan 0.000 0.486 130 T N 0.884 115.468 114.554 0.051 0.000 2.871 130 T HA 0.392 4.742 4.350 0.001 0.000 0.296 130 T C 1.601 176.308 174.700 0.011 0.000 0.998 130 T CA 0.812 62.931 62.100 0.032 0.000 1.162 130 T CB 0.362 69.248 68.868 0.029 0.000 0.947 130 T HN 0.733 nan 8.240 nan 0.000 0.536 131 G N 2.038 110.842 108.800 0.007 0.000 2.253 131 G HA2 -0.274 3.686 3.960 0.001 0.000 0.251 131 G HA3 -0.274 3.686 3.960 0.001 0.000 0.251 131 G C 0.313 175.201 174.900 -0.020 0.000 0.998 131 G CA 0.215 45.306 45.100 -0.015 0.000 0.621 131 G HN 2.086 nan 8.290 nan 0.000 0.524 132 V N 0.523 120.437 119.914 -0.001 0.000 2.843 132 V HA 0.757 4.878 4.120 0.001 0.000 0.305 132 V C 0.353 176.502 176.094 0.092 0.000 1.065 132 V CA 0.568 62.890 62.300 0.036 0.000 1.116 132 V CB 1.369 33.274 31.823 0.137 0.000 0.968 132 V HN 1.789 nan 8.190 nan 0.000 0.487 133 S N 2.803 118.584 115.700 0.135 0.000 2.685 133 S HA 0.868 5.338 4.470 0.001 0.000 0.282 133 S C -0.845 173.812 174.600 0.096 0.000 1.159 133 S CA -0.349 57.916 58.200 0.108 0.000 0.833 133 S CB 2.237 65.490 63.200 0.090 0.000 1.151 133 S HN 1.380 nan 8.310 nan 0.000 0.485 134 E N -0.627 119.560 120.200 -0.022 0.000 2.423 134 E HA 0.569 4.919 4.350 0.001 0.000 0.280 134 E C -1.036 175.509 176.600 -0.092 0.000 1.030 134 E CA -1.081 55.168 56.400 -0.251 0.000 0.812 134 E CB 1.265 30.449 29.700 -0.860 0.000 1.313 134 E HN 0.779 nan 8.360 nan 0.000 0.456 135 T N -1.433 113.071 114.554 -0.083 0.000 2.897 135 T HA 0.502 4.852 4.350 0.001 0.000 0.278 135 T C 0.409 175.004 174.700 -0.176 0.000 0.981 135 T CA -0.637 61.443 62.100 -0.033 0.000 0.973 135 T CB 1.588 70.523 68.868 0.110 0.000 1.092 135 T HN 0.345 nan 8.240 nan 0.000 0.543 136 V N -0.289 119.501 119.914 -0.207 0.000 3.709 136 V HA 0.401 4.522 4.120 0.001 0.000 0.276 136 V C -0.292 175.700 176.094 -0.170 0.000 0.967 136 V CA -0.878 61.278 62.300 -0.240 0.000 0.944 136 V CB 0.386 31.997 31.823 -0.354 0.000 1.243 136 V HN 0.808 nan 8.190 nan 0.000 0.413 137 F N 2.309 122.323 119.950 0.107 0.000 2.438 137 F HA 0.371 4.898 4.527 0.001 0.000 0.360 137 F C 0.028 175.988 175.800 0.267 0.000 1.118 137 F CA -0.313 57.791 58.000 0.174 0.000 1.164 137 F CB 0.404 39.436 39.000 0.053 0.000 1.131 137 F HN 0.089 nan 8.300 nan 0.000 0.527 138 L N 6.804 128.247 121.223 0.366 0.000 2.375 138 L HA 0.430 4.771 4.340 0.001 0.000 0.271 138 L C -1.903 175.136 176.870 0.282 0.000 1.107 138 L CA -2.650 52.365 54.840 0.291 0.000 0.806 138 L CB 0.137 42.343 42.059 0.245 0.000 1.146 138 L HN 0.324 nan 8.230 nan 0.000 0.447 139 P HA 0.309 nan 4.420 nan 0.000 0.276 139 P C -0.971 176.269 177.300 -0.100 0.000 1.252 139 P CA -0.604 62.472 63.100 -0.040 0.000 0.802 139 P CB 1.198 32.887 31.700 -0.019 0.000 1.035 140 R N 0.079 120.456 120.500 -0.206 0.000 2.725 140 R HA 0.196 4.537 4.340 0.001 0.000 0.277 140 R C 1.277 177.457 176.300 -0.200 0.000 0.987 140 R CA -0.653 55.340 56.100 -0.179 0.000 0.901 140 R CB 1.629 31.799 30.300 -0.217 0.000 1.207 140 R HN 0.436 nan 8.270 nan 0.000 0.463 141 E N 0.968 121.058 120.200 -0.185 0.000 2.209 141 E HA -0.206 4.144 4.350 0.001 0.000 0.196 141 E C 0.445 176.747 176.600 -0.497 0.000 0.993 141 E CA 1.457 57.712 56.400 -0.242 0.000 0.819 141 E CB 0.146 29.745 29.700 -0.168 0.000 0.745 141 E HN 0.535 nan 8.360 nan 0.000 0.477 142 D N -0.720 119.426 120.400 -0.422 0.000 2.328 142 D HA -0.115 4.526 4.640 0.001 0.000 0.226 142 D C -0.025 175.971 176.300 -0.506 0.000 1.066 142 D CA 0.159 53.868 54.000 -0.484 0.000 0.861 142 D CB -0.168 40.480 40.800 -0.254 0.000 0.912 142 D HN 0.140 nan 8.370 nan 0.000 0.521 143 H N -1.322 117.600 119.070 -0.248 0.000 3.022 143 H HA -0.143 4.414 4.556 0.001 0.000 0.258 143 H C 0.127 175.124 175.328 -0.552 0.000 1.212 143 H CA 0.487 56.318 56.048 -0.361 0.000 1.126 143 H CB -2.242 27.380 29.762 -0.234 0.000 1.267 143 H HN 0.329 nan 8.280 nan 0.000 0.345 144 L N -1.037 119.916 121.223 -0.449 0.000 2.635 144 L HA 0.619 4.960 4.340 0.001 0.000 0.250 144 L C 0.634 176.999 176.870 -0.841 0.000 1.117 144 L CA -0.789 53.754 54.840 -0.495 0.000 0.834 144 L CB 0.563 42.473 42.059 -0.249 0.000 1.544 144 L HN -0.127 nan 8.230 nan 0.000 0.511 145 F N -1.117 118.509 119.950 -0.540 0.000 2.631 145 F HA 0.614 5.142 4.527 0.001 0.000 0.328 145 F C -0.083 175.428 175.800 -0.482 0.000 1.067 145 F CA -0.803 56.875 58.000 -0.537 0.000 0.969 145 F CB 1.543 40.169 39.000 -0.624 0.000 1.332 145 F HN 0.116 nan 8.300 nan 0.000 0.490 146 R N 0.894 121.422 120.500 0.048 0.000 2.807 146 R HA 0.715 5.055 4.340 0.001 0.000 0.276 146 R C -1.418 174.978 176.300 0.159 0.000 0.979 146 R CA -1.235 54.913 56.100 0.080 0.000 0.928 146 R CB 2.787 33.119 30.300 0.053 0.000 1.191 146 R HN 0.644 nan 8.270 nan 0.000 0.471 147 K N 1.706 122.128 120.400 0.036 0.000 2.562 147 K HA 0.439 4.760 4.320 0.001 0.000 0.267 147 K C -1.894 174.596 176.600 -0.184 0.000 0.938 147 K CA -0.483 55.813 56.287 0.014 0.000 0.840 147 K CB 1.299 33.826 32.500 0.044 0.000 1.390 147 K HN 0.296 nan 8.250 nan 0.000 0.428 148 F N 1.629 121.498 119.950 -0.135 0.000 2.540 148 F HA 0.438 4.966 4.527 0.001 0.000 0.317 148 F C -0.383 175.136 175.800 -0.469 0.000 1.104 148 F CA -0.569 57.210 58.000 -0.369 0.000 0.913 148 F CB 1.943 40.621 39.000 -0.538 0.000 1.170 148 F HN 0.488 nan 8.300 nan 0.000 0.450 149 H N 1.149 119.984 119.070 -0.392 0.000 2.538 149 H HA 0.570 5.126 4.556 0.001 0.000 0.353 149 H C -1.479 173.754 175.328 -0.159 0.000 1.109 149 H CA -0.913 55.043 56.048 -0.153 0.000 1.192 149 H CB 1.497 31.237 29.762 -0.035 0.000 1.555 149 H HN 0.461 nan 8.280 nan 0.000 0.518 150 Y N 1.914 122.404 120.300 0.316 0.000 2.446 150 Y HA 0.457 5.007 4.550 0.001 0.000 0.345 150 Y C -0.951 174.806 175.900 -0.238 0.000 0.984 150 Y CA -1.148 56.989 58.100 0.062 0.000 1.058 150 Y CB 1.863 40.298 38.460 -0.041 0.000 1.220 150 Y HN 0.375 nan 8.280 nan 0.000 0.455 151 L N 5.483 126.428 121.223 -0.463 0.000 2.471 151 L HA 0.636 4.977 4.340 0.001 0.000 0.263 151 L C -3.126 173.515 176.870 -0.383 0.000 0.985 151 L CA -2.445 51.938 54.840 -0.762 0.000 0.868 151 L CB 1.592 42.588 42.059 -1.770 0.000 1.203 151 L HN 0.256 nan 8.230 nan 0.000 0.429 152 P HA 0.430 nan 4.420 nan 0.000 0.276 152 P C -1.398 175.916 177.300 0.023 0.000 1.230 152 P CA 0.202 63.263 63.100 -0.065 0.000 0.776 152 P CB 0.512 32.163 31.700 -0.082 0.000 0.888 153 F N 1.347 121.148 119.950 -0.249 0.000 2.686 153 F HA 0.635 5.162 4.527 0.001 0.000 0.311 153 F C -2.223 173.518 175.800 -0.099 0.000 1.128 153 F CA -1.662 56.224 58.000 -0.189 0.000 0.946 153 F CB 0.547 39.342 39.000 -0.340 0.000 1.336 153 F HN -0.130 nan 8.300 nan 0.000 0.457 154 L N 3.619 124.811 121.223 -0.051 0.000 2.283 154 L HA 0.576 4.917 4.340 0.001 0.000 0.281 154 L C -2.299 174.592 176.870 0.036 0.000 1.033 154 L CA -2.121 52.647 54.840 -0.119 0.000 0.848 154 L CB 0.452 42.508 42.059 -0.005 0.000 1.226 154 L HN 0.433 nan 8.230 nan 0.000 0.429 155 P HA 0.157 nan 4.420 nan 0.000 0.266 155 P C -0.599 176.805 177.300 0.173 0.000 1.186 155 P CA 0.141 63.357 63.100 0.194 0.000 0.767 155 P CB 0.659 32.395 31.700 0.059 0.000 0.820 156 S N -0.978 114.858 115.700 0.228 0.000 2.588 156 S HA 0.410 4.881 4.470 0.001 0.000 0.269 156 S C 0.628 175.230 174.600 0.003 0.000 1.157 156 S CA -0.028 58.234 58.200 0.104 0.000 0.824 156 S CB 0.917 64.211 63.200 0.156 0.000 1.126 156 S HN 0.433 nan 8.310 nan 0.000 0.464 157 T N -1.982 112.537 114.554 -0.059 0.000 3.113 157 T HA 0.160 4.511 4.350 0.001 0.000 0.256 157 T C 0.695 175.500 174.700 0.174 0.000 1.131 157 T CA 0.790 62.825 62.100 -0.108 0.000 1.074 157 T CB -0.646 68.173 68.868 -0.082 0.000 0.944 157 T HN 0.867 nan 8.240 nan 0.000 0.516 158 E N 0.508 120.808 120.200 0.166 0.000 2.736 158 E HA 0.404 4.755 4.350 0.001 0.000 0.208 158 E C -1.172 175.511 176.600 0.138 0.000 0.996 158 E CA -0.718 55.772 56.400 0.151 0.000 1.104 158 E CB 0.121 29.871 29.700 0.084 0.000 1.111 158 E HN 0.270 nan 8.360 nan 0.000 0.455 159 D N 0.894 121.431 120.400 0.227 0.000 2.879 159 D HA 0.266 4.907 4.640 0.001 0.000 0.236 159 D C -1.375 174.962 176.300 0.062 0.000 1.171 159 D CA -0.597 53.448 54.000 0.074 0.000 0.868 159 D CB 2.540 43.357 40.800 0.029 0.000 1.598 159 D HN 0.141 nan 8.370 nan 0.000 0.497 160 V N 0.144 119.975 119.914 -0.139 0.000 2.531 160 V HA 0.700 4.820 4.120 0.001 0.000 0.301 160 V C -1.486 174.521 176.094 -0.145 0.000 1.034 160 V CA -0.482 61.726 62.300 -0.152 0.000 0.865 160 V CB 0.712 32.393 31.823 -0.237 0.000 0.995 160 V HN 0.417 nan 8.190 nan 0.000 0.424 161 Y N 3.437 123.782 120.300 0.075 0.000 2.487 161 Y HA 0.857 5.408 4.550 0.001 0.000 0.337 161 Y C -0.125 175.877 175.900 0.169 0.000 1.076 161 Y CA -0.587 57.590 58.100 0.129 0.000 1.115 161 Y CB 1.953 40.464 38.460 0.086 0.000 1.235 161 Y HN 0.954 nan 8.280 nan 0.000 0.468 162 D N -0.888 119.742 120.400 0.382 0.000 2.661 162 D HA 0.312 4.953 4.640 0.001 0.000 0.228 162 D C -1.626 174.745 176.300 0.119 0.000 1.210 162 D CA -0.683 53.483 54.000 0.277 0.000 0.826 162 D CB 1.074 42.052 40.800 0.297 0.000 1.542 162 D HN 0.583 nan 8.370 nan 0.000 0.447 163 c N 1.769 120.318 118.600 -0.084 0.000 2.273 163 c HA 0.674 5.244 4.570 0.001 0.000 0.328 163 c C -0.028 173.877 174.090 -0.309 0.000 1.275 163 c CA -0.560 55.498 56.329 -0.452 0.000 1.704 163 c CB -0.535 41.581 42.510 -0.655 0.000 2.326 163 c HN 0.584 nan 8.230 nan 0.000 0.517 164 R N 4.940 125.248 120.500 -0.321 0.000 2.265 164 R HA 0.662 5.002 4.340 0.001 0.000 0.328 164 R C -1.318 174.806 176.300 -0.293 0.000 0.969 164 R CA -0.307 55.653 56.100 -0.233 0.000 0.832 164 R CB 1.031 31.239 30.300 -0.154 0.000 1.139 164 R HN 0.699 nan 8.270 nan 0.000 0.457 165 V N 4.325 124.080 119.914 -0.265 0.000 2.459 165 V HA 0.331 4.452 4.120 0.001 0.000 0.295 165 V C -0.382 175.579 176.094 -0.222 0.000 1.029 165 V CA -0.713 61.412 62.300 -0.292 0.000 0.874 165 V CB 1.748 33.377 31.823 -0.324 0.000 0.985 165 V HN 0.793 nan 8.190 nan 0.000 0.438 166 E N 3.733 123.798 120.200 -0.225 0.000 2.187 166 E HA 0.581 4.932 4.350 0.001 0.000 0.268 166 E C -1.061 175.415 176.600 -0.207 0.000 0.896 166 E CA -0.610 55.677 56.400 -0.189 0.000 0.766 166 E CB 2.098 31.687 29.700 -0.186 0.000 1.142 166 E HN 0.714 nan 8.360 nan 0.000 0.408 167 H N 2.622 121.513 119.070 -0.298 0.000 3.038 167 H HA 0.038 4.595 4.556 0.001 0.000 0.362 167 H C -0.163 175.062 175.328 -0.172 0.000 1.167 167 H CA -0.637 55.204 56.048 -0.346 0.000 1.197 167 H CB 0.875 30.459 29.762 -0.298 0.000 1.840 167 H HN 0.706 nan 8.280 nan 0.000 0.540 168 W N 2.553 123.566 121.300 -0.479 0.000 2.359 168 W HA -0.089 4.572 4.660 0.001 0.000 0.275 168 W C 1.786 178.280 176.519 -0.040 0.000 1.217 168 W CA 1.574 58.774 57.345 -0.241 0.000 1.196 168 W CB -0.979 28.307 29.460 -0.290 0.000 1.129 168 W HN 0.757 nan 8.180 nan 0.000 0.566 169 G N -0.335 108.690 108.800 0.376 0.000 2.813 169 G HA2 0.138 4.098 3.960 0.001 0.000 0.209 169 G HA3 0.138 4.098 3.960 0.001 0.000 0.209 169 G C 0.553 175.564 174.900 0.184 0.000 1.150 169 G CA -0.209 45.080 45.100 0.315 0.000 0.785 169 G HN -0.020 nan 8.290 nan 0.000 0.535 170 L N 0.404 121.719 121.223 0.154 0.000 2.357 170 L HA 0.324 4.665 4.340 0.001 0.000 0.273 170 L C 0.712 177.611 176.870 0.048 0.000 1.080 170 L CA -0.871 54.008 54.840 0.066 0.000 0.803 170 L CB 1.441 43.514 42.059 0.023 0.000 1.174 170 L HN -0.015 nan 8.230 nan 0.000 0.443 171 D N 0.867 121.282 120.400 0.026 0.000 2.110 171 D HA -0.057 4.583 4.640 0.001 0.000 0.202 171 D C 0.334 176.638 176.300 0.007 0.000 0.975 171 D CA 1.255 55.266 54.000 0.019 0.000 0.839 171 D CB 0.483 41.288 40.800 0.010 0.000 0.996 171 D HN 0.690 nan 8.370 nan 0.000 0.464 172 E N 0.613 120.809 120.200 -0.007 0.000 2.359 172 E HA 0.540 4.890 4.350 0.001 0.000 0.266 172 E C -2.857 173.722 176.600 -0.035 0.000 0.920 172 E CA -2.174 54.215 56.400 -0.019 0.000 0.788 172 E CB 1.522 31.209 29.700 -0.022 0.000 1.279 172 E HN -0.287 nan 8.360 nan 0.000 0.438 173 P HA 0.002 nan 4.420 nan 0.000 0.266 173 P C -0.863 176.391 177.300 -0.076 0.000 1.195 173 P CA -0.027 63.029 63.100 -0.072 0.000 0.768 173 P CB 0.387 32.041 31.700 -0.076 0.000 0.838 174 L N 4.173 125.338 121.223 -0.096 0.000 2.312 174 L HA 0.508 4.848 4.340 0.001 0.000 0.281 174 L C -0.688 176.119 176.870 -0.105 0.000 1.070 174 L CA -0.654 54.130 54.840 -0.094 0.000 0.805 174 L CB 0.492 42.487 42.059 -0.107 0.000 1.174 174 L HN 0.286 nan 8.230 nan 0.000 0.434 175 L N 5.368 126.542 121.223 -0.083 0.000 2.415 175 L HA 0.458 4.799 4.340 0.001 0.000 0.268 175 L C -1.153 175.694 176.870 -0.037 0.000 0.984 175 L CA -0.593 54.205 54.840 -0.071 0.000 0.853 175 L CB 0.891 42.911 42.059 -0.064 0.000 1.215 175 L HN 0.518 nan 8.230 nan 0.000 0.419 176 K N 3.834 124.223 120.400 -0.018 0.000 2.183 176 K HA 0.369 4.689 4.320 0.001 0.000 0.274 176 K C -0.682 176.023 176.600 0.174 0.000 1.009 176 K CA -0.402 55.916 56.287 0.052 0.000 0.888 176 K CB 1.316 33.834 32.500 0.031 0.000 1.078 176 K HN 0.674 nan 8.250 nan 0.000 0.459 177 H N 0.560 119.671 119.070 0.069 0.000 2.499 177 H HA 0.332 4.889 4.556 0.001 0.000 0.352 177 H C -0.973 174.491 175.328 0.227 0.000 1.237 177 H CA -0.627 55.487 56.048 0.110 0.000 1.343 177 H CB 1.270 31.050 29.762 0.030 0.000 1.578 177 H HN 0.623 nan 8.280 nan 0.000 0.577 178 W N 2.808 124.023 121.300 -0.140 0.000 3.933 178 W HA 0.096 4.756 4.660 0.001 0.000 0.305 178 W C -1.474 174.897 176.519 -0.248 0.000 1.167 178 W CA -0.471 56.808 57.345 -0.109 0.000 1.329 178 W CB 0.609 30.079 29.460 0.017 0.000 1.147 178 W HN 0.563 nan 8.180 nan 0.000 0.427 179 E N 6.203 125.816 120.200 -0.978 0.000 4.120 179 E HA 0.118 4.469 4.350 0.001 0.000 0.202 179 E C 0.248 175.654 176.600 -1.990 0.000 1.067 179 E CA -0.143 55.524 56.400 -1.221 0.000 1.424 179 E CB -1.008 28.106 29.700 -0.977 0.000 1.164 179 E HN 0.743 nan 8.360 nan 0.000 0.439 180 F N -0.685 118.233 119.950 -1.719 0.000 2.843 180 F HA -0.407 4.120 4.527 0.001 0.000 0.409 180 F C 0.061 175.543 175.800 -0.529 0.000 0.603 180 F CA 1.158 58.565 58.000 -0.988 0.000 0.943 180 F CB -2.329 36.446 39.000 -0.375 0.000 1.548 180 F HN 0.250 nan 8.300 nan 0.000 0.286 181 D N 0.000 120.012 120.400 -0.647 0.000 6.856 181 D HA 0.000 4.640 4.640 0.001 0.000 0.175 181 D CA 0.000 53.795 54.000 -0.341 0.000 0.868 181 D CB 0.000 40.655 40.800 -0.242 0.000 0.688 181 D HN 0.000 nan 8.370 nan 0.000 0.683