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 3e8c_1_D DATA FIRST_RESID 4 DATA SEQUENCE AAAKKGXEQE SVKEFLAKAK EDFLKKWENP AQNTAHLDQF ERIKTLGTGS DATA SEQUENCE FGRVMLVKHM ETGNHYAMKI LDKQKVVKLK QIEHTLNEKR ILQAVNFPFL DATA SEQUENCE VKLEFSFKDN SNLYMVMEYV PGGEMFSHLR RIGRFSEPHA RFYAAQIVLT DATA SEQUENCE FEYLHSLDLI YRDLKPENLL IDQQGYIQVT DFGFAKRVKG RTWXLCGTPE DATA SEQUENCE YLAPEIILSK GYNKAVDWWA LGVLIYEMAA GYPPFFADQP IQIYEKIVSG DATA SEQUENCE KVRFPSHFSS DLKDLLRNLL QVDLTKRFGN LKNGVNDIKN HKWFATTDWI DATA SEQUENCE AIYQRKVEAP FIPKFKGPGD TSNFDDYEEE EIRVXINEKC GKEFSEF 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 4 A HA 0.000 nan 4.320 nan 0.000 0.244 4 A C 0.000 177.590 177.584 0.010 0.000 1.274 4 A CA 0.000 52.042 52.037 0.008 0.000 0.836 4 A CB 0.000 19.005 19.000 0.008 0.000 0.831 5 A N -0.614 122.212 122.820 0.010 0.000 2.601 5 A HA 0.792 5.112 4.320 0.001 0.000 0.292 5 A C 0.631 178.221 177.584 0.010 0.000 1.284 5 A CA 1.292 53.336 52.037 0.012 0.000 0.893 5 A CB -0.747 18.263 19.000 0.015 0.000 1.440 5 A HN 2.303 nan 8.150 nan 0.000 0.510 6 A N 1.432 124.257 122.820 0.008 0.000 1.258 6 A HA -0.261 4.060 4.320 0.001 0.000 0.283 6 A C 1.625 179.215 177.584 0.011 0.000 1.761 6 A CA 1.746 53.788 52.037 0.009 0.000 1.094 6 A CB -1.821 17.185 19.000 0.009 0.000 1.471 6 A HN 0.829 nan 8.150 nan 0.000 0.723 7 K N 0.285 120.693 120.400 0.014 0.000 2.362 7 K HA -0.030 4.290 4.320 0.001 0.000 0.200 7 K C -0.007 176.604 176.600 0.018 0.000 1.046 7 K CA 1.135 57.432 56.287 0.017 0.000 0.952 7 K CB -0.092 32.420 32.500 0.021 0.000 0.753 7 K HN 0.425 nan 8.250 nan 0.000 0.466 8 K N 0.972 121.381 120.400 0.015 0.000 2.724 8 K HA 0.269 4.589 4.320 0.001 0.000 0.198 8 K C -0.190 176.411 176.600 0.002 0.000 1.099 8 K CA -0.131 56.163 56.287 0.011 0.000 1.025 8 K CB 1.459 33.970 32.500 0.017 0.000 1.509 8 K HN 0.175 nan 8.250 nan 0.000 0.564 12 Q N 1.058 120.848 119.800 -0.015 0.000 2.167 12 Q HA -0.171 4.169 4.340 0.001 0.000 0.202 12 Q C 1.732 177.727 176.000 -0.008 0.000 0.970 12 Q CA 1.591 57.379 55.803 -0.024 0.000 0.855 12 Q CB 0.108 28.829 28.738 -0.028 0.000 0.911 12 Q HN 0.044 nan 8.270 nan 0.000 0.438 13 E N 0.014 120.215 120.200 0.002 0.000 2.107 13 E HA -0.089 4.261 4.350 0.001 0.000 0.191 13 E C 1.765 178.381 176.600 0.026 0.000 0.982 13 E CA 1.339 57.746 56.400 0.013 0.000 0.809 13 E CB -0.027 29.680 29.700 0.013 0.000 0.756 13 E HN 0.098 nan 8.360 nan 0.000 0.459 14 S N -0.705 115.009 115.700 0.023 0.000 2.402 14 S HA -0.084 4.386 4.470 0.001 0.000 0.229 14 S C 1.953 176.588 174.600 0.058 0.000 1.021 14 S CA 0.960 59.183 58.200 0.038 0.000 0.974 14 S CB -0.140 63.070 63.200 0.017 0.000 0.800 14 S HN 0.151 nan 8.310 nan 0.000 0.484 15 V N 1.880 121.806 119.914 0.021 0.000 2.343 15 V HA -0.171 3.950 4.120 0.001 0.000 0.247 15 V C 2.412 178.577 176.094 0.118 0.000 1.051 15 V CA 1.581 63.904 62.300 0.037 0.000 1.036 15 V CB -0.501 31.306 31.823 -0.026 0.000 0.654 15 V HN 0.396 nan 8.190 nan 0.000 0.451 16 K N -0.272 120.168 120.400 0.067 0.000 2.009 16 K HA -0.216 4.105 4.320 0.001 0.000 0.210 16 K C 2.317 178.961 176.600 0.074 0.000 1.049 16 K CA 1.699 58.020 56.287 0.057 0.000 0.929 16 K CB -0.152 32.365 32.500 0.029 0.000 0.714 16 K HN 0.381 nan 8.250 nan 0.000 0.440 17 E N 0.089 120.336 120.200 0.078 0.000 2.085 17 E HA -0.208 4.143 4.350 0.001 0.000 0.194 17 E C 1.806 178.464 176.600 0.096 0.000 0.994 17 E CA 1.033 57.477 56.400 0.072 0.000 0.801 17 E CB -0.341 29.400 29.700 0.069 0.000 0.743 17 E HN 0.327 nan 8.360 nan 0.000 0.453 18 F N 1.326 121.278 119.950 0.003 0.000 2.095 18 F HA -0.173 4.354 4.527 0.001 0.000 0.298 18 F C 2.176 178.001 175.800 0.042 0.000 1.104 18 F CA 1.256 59.263 58.000 0.013 0.000 1.232 18 F CB -0.225 38.759 39.000 -0.026 0.000 0.987 18 F HN -0.077 nan 8.300 nan 0.000 0.475 19 L N -0.161 121.155 121.223 0.155 0.000 2.201 19 L HA -0.139 4.201 4.340 0.001 0.000 0.212 19 L C 2.740 179.573 176.870 -0.061 0.000 1.105 19 L CA 0.882 55.749 54.840 0.044 0.000 0.775 19 L CB -1.051 41.077 42.059 0.116 0.000 0.913 19 L HN 0.304 nan 8.230 nan 0.000 0.440 20 A N -0.103 122.697 122.820 -0.034 0.000 1.898 20 A HA -0.209 4.111 4.320 0.001 0.000 0.216 20 A C 2.280 179.830 177.584 -0.056 0.000 1.181 20 A CA 1.528 53.544 52.037 -0.034 0.000 0.620 20 A CB -0.284 18.711 19.000 -0.009 0.000 0.819 20 A HN 0.128 nan 8.150 nan 0.000 0.442 21 K N 0.123 120.468 120.400 -0.091 0.000 2.097 21 K HA 0.085 4.405 4.320 0.001 0.000 0.205 21 K C 2.006 178.532 176.600 -0.122 0.000 1.050 21 K CA 1.339 57.565 56.287 -0.102 0.000 0.938 21 K CB -0.578 31.848 32.500 -0.123 0.000 0.718 21 K HN 0.373 nan 8.250 nan 0.000 0.442 22 A N 0.462 123.152 122.820 -0.217 0.000 1.930 22 A HA -0.174 4.146 4.320 0.001 0.000 0.217 22 A C 2.091 179.666 177.584 -0.016 0.000 1.175 22 A CA 1.804 53.766 52.037 -0.124 0.000 0.627 22 A CB -0.404 18.507 19.000 -0.149 0.000 0.815 22 A HN 0.323 nan 8.150 nan 0.000 0.443 23 K N -0.219 120.150 120.400 -0.053 0.000 2.057 23 K HA -0.112 4.208 4.320 0.001 0.000 0.206 23 K C 2.085 178.738 176.600 0.089 0.000 1.050 23 K CA 1.426 57.713 56.287 0.001 0.000 0.935 23 K CB -0.091 32.384 32.500 -0.042 0.000 0.715 23 K HN 0.379 nan 8.250 nan 0.000 0.439 24 E N 0.534 120.759 120.200 0.041 0.000 2.058 24 E HA -0.219 4.132 4.350 0.001 0.000 0.194 24 E C 1.643 178.281 176.600 0.064 0.000 0.997 24 E CA 1.781 58.209 56.400 0.045 0.000 0.801 24 E CB -0.562 29.149 29.700 0.018 0.000 0.746 24 E HN 0.541 nan 8.360 nan 0.000 0.450 25 D N -1.041 119.401 120.400 0.069 0.000 2.144 25 D HA -0.094 4.547 4.640 0.001 0.000 0.200 25 D C 1.663 178.041 176.300 0.130 0.000 0.978 25 D CA 1.006 55.056 54.000 0.082 0.000 0.833 25 D CB -0.256 40.590 40.800 0.077 0.000 0.961 25 D HN 0.286 nan 8.370 nan 0.000 0.470 26 F N 0.472 120.438 119.950 0.027 0.000 2.102 26 F HA -0.108 4.419 4.527 0.001 0.000 0.298 26 F C 1.838 177.690 175.800 0.088 0.000 1.105 26 F CA 1.003 59.028 58.000 0.041 0.000 1.239 26 F CB -0.168 38.802 39.000 -0.050 0.000 0.991 26 F HN -0.032 nan 8.300 nan 0.000 0.474 27 L N 0.604 121.848 121.223 0.036 0.000 2.141 27 L HA -0.173 4.167 4.340 0.001 0.000 0.209 27 L C 2.363 179.231 176.870 -0.004 0.000 1.094 27 L CA 1.465 56.302 54.840 -0.005 0.000 0.763 27 L CB -1.300 40.818 42.059 0.098 0.000 0.908 27 L HN 0.181 nan 8.230 nan 0.000 0.437 28 K N 0.500 120.900 120.400 0.001 0.000 2.002 28 K HA -0.178 4.142 4.320 0.001 0.000 0.209 28 K C 2.013 178.596 176.600 -0.029 0.000 1.048 28 K CA 1.295 57.580 56.287 -0.003 0.000 0.930 28 K CB -0.183 32.322 32.500 0.008 0.000 0.714 28 K HN 0.334 nan 8.250 nan 0.000 0.438 29 K N -0.361 120.010 120.400 -0.049 0.000 2.155 29 K HA -0.100 4.220 4.320 0.001 0.000 0.203 29 K C 1.937 178.484 176.600 -0.089 0.000 1.052 29 K CA 0.669 56.921 56.287 -0.059 0.000 0.948 29 K CB -0.089 32.393 32.500 -0.030 0.000 0.728 29 K HN 0.314 nan 8.250 nan 0.000 0.448 30 W N 2.323 123.362 121.300 -0.435 0.000 2.388 30 W HA -0.223 4.438 4.660 0.001 0.000 0.294 30 W C 1.766 178.148 176.519 -0.228 0.000 1.212 30 W CA 1.725 58.796 57.345 -0.457 0.000 1.271 30 W CB 0.241 29.222 29.460 -0.798 0.000 1.126 30 W HN 0.108 nan 8.180 nan 0.000 0.535 31 E N 1.158 121.312 120.200 -0.077 0.000 2.046 31 E HA -0.165 4.185 4.350 0.001 0.000 0.190 31 E C -0.113 176.411 176.600 -0.127 0.000 0.982 31 E CA 1.391 57.729 56.400 -0.102 0.000 0.800 31 E CB -0.646 29.042 29.700 -0.021 0.000 0.756 31 E HN 0.174 nan 8.360 nan 0.000 0.449 32 N N 1.928 120.570 118.700 -0.097 0.000 2.976 32 N HA 0.263 5.003 4.740 0.001 0.000 0.255 32 N C -2.639 172.817 175.510 -0.090 0.000 1.312 32 N CA -1.320 51.680 53.050 -0.083 0.000 0.897 32 N CB 1.545 40.002 38.487 -0.049 0.000 1.184 32 N HN 0.170 nan 8.380 nan 0.000 0.497 33 P HA 0.212 nan 4.420 nan 0.000 0.276 33 P C -0.775 176.474 177.300 -0.085 0.000 1.252 33 P CA -0.477 62.550 63.100 -0.120 0.000 0.802 33 P CB 0.910 32.501 31.700 -0.182 0.000 1.035 34 A N 1.738 124.513 122.820 -0.075 0.000 2.310 34 A HA 0.464 4.785 4.320 0.001 0.000 0.299 34 A C -0.128 177.424 177.584 -0.053 0.000 1.147 34 A CA -0.285 51.725 52.037 -0.045 0.000 0.818 34 A CB 0.231 19.212 19.000 -0.031 0.000 1.096 34 A HN 0.574 nan 8.150 nan 0.000 0.495 35 Q N 0.696 120.492 119.800 -0.006 0.000 2.421 35 Q HA 0.339 4.680 4.340 0.001 0.000 0.280 35 Q C -0.612 175.447 176.000 0.099 0.000 1.085 35 Q CA -1.069 54.746 55.803 0.021 0.000 0.807 35 Q CB 1.628 30.379 28.738 0.021 0.000 1.405 35 Q HN 0.869 nan 8.270 nan 0.000 0.419 36 N N 1.438 120.242 118.700 0.174 0.000 2.689 36 N HA -0.179 4.562 4.740 0.001 0.000 0.263 36 N C 0.159 175.790 175.510 0.202 0.000 0.987 36 N CA 0.972 54.165 53.050 0.238 0.000 0.782 36 N CB -0.233 38.366 38.487 0.186 0.000 0.903 36 N HN 0.777 nan 8.380 nan 0.000 0.547 37 T N -2.920 111.794 114.554 0.266 0.000 3.129 37 T HA 0.486 4.836 4.350 0.001 0.000 0.251 37 T C 0.663 175.539 174.700 0.294 0.000 1.117 37 T CA 0.580 62.846 62.100 0.277 0.000 1.034 37 T CB 0.562 69.614 68.868 0.306 0.000 0.968 37 T HN 0.525 nan 8.240 nan 0.000 0.526 38 A N 0.037 122.968 122.820 0.186 0.000 2.493 38 A HA 0.675 4.995 4.320 0.001 0.000 0.300 38 A C -1.615 175.574 177.584 -0.658 0.000 1.152 38 A CA -0.936 51.010 52.037 -0.151 0.000 0.643 38 A CB 0.980 19.912 19.000 -0.112 0.000 1.316 38 A HN 0.399 nan 8.150 nan 0.000 0.469 39 H N -0.453 118.061 119.070 -0.927 0.000 2.895 39 H HA 0.462 5.018 4.556 0.000 0.000 0.373 39 H C 0.050 174.898 175.328 -0.799 0.000 1.174 39 H CA -0.385 55.050 56.048 -1.022 0.000 1.144 39 H CB 2.007 31.488 29.762 -0.469 0.000 1.793 39 H HN 0.604 nan 8.280 nan 0.000 0.551 40 L N 2.503 123.280 121.223 -0.744 0.000 2.083 40 L HA -0.136 4.204 4.340 0.001 0.000 0.209 40 L C 1.703 178.622 176.870 0.083 0.000 1.083 40 L CA 2.456 57.189 54.840 -0.178 0.000 0.752 40 L CB -0.640 41.234 42.059 -0.309 0.000 0.899 40 L HN 0.755 nan 8.230 nan 0.000 0.433 41 D N -1.721 118.773 120.400 0.158 0.000 2.378 41 D HA -0.210 4.430 4.640 0.001 0.000 0.222 41 D C 1.676 177.923 176.300 -0.089 0.000 0.980 41 D CA 0.819 54.853 54.000 0.056 0.000 0.907 41 D CB -0.499 40.324 40.800 0.038 0.000 0.899 41 D HN 0.541 nan 8.370 nan 0.000 0.527 42 Q N -1.111 118.562 119.800 -0.212 0.000 2.451 42 Q HA 0.149 4.489 4.340 0.001 0.000 0.206 42 Q C -0.451 175.138 176.000 -0.686 0.000 0.947 42 Q CA 0.231 55.717 55.803 -0.529 0.000 0.937 42 Q CB 0.199 28.482 28.738 -0.758 0.000 1.025 42 Q HN 0.290 nan 8.270 nan 0.000 0.511 43 F N 0.233 120.161 119.950 -0.037 0.000 2.520 43 F HA 0.309 4.836 4.527 0.000 0.000 0.322 43 F C 0.071 175.875 175.800 0.006 0.000 1.103 43 F CA -1.138 56.876 58.000 0.023 0.000 0.926 43 F CB 1.501 40.550 39.000 0.081 0.000 1.154 43 F HN -0.213 nan 8.300 nan 0.000 0.453 44 E N 3.394 123.699 120.200 0.174 0.000 2.115 44 E HA 0.156 4.506 4.350 0.001 0.000 0.282 44 E C -0.361 176.305 176.600 0.111 0.000 0.987 44 E CA -0.801 55.656 56.400 0.095 0.000 0.797 44 E CB 0.834 30.556 29.700 0.036 0.000 1.086 44 E HN 0.470 nan 8.360 nan 0.000 0.397 45 R N 5.779 126.332 120.500 0.090 0.000 2.267 45 R HA 0.134 4.474 4.340 0.001 0.000 0.319 45 R C 0.139 176.466 176.300 0.044 0.000 1.067 45 R CA 0.167 56.308 56.100 0.068 0.000 0.936 45 R CB 0.266 30.605 30.300 0.064 0.000 1.006 45 R HN 0.713 nan 8.270 nan 0.000 0.452 46 I N 2.518 123.106 120.570 0.031 0.000 3.136 46 I HA 0.205 4.376 4.170 0.001 0.000 0.262 46 I C 0.437 176.560 176.117 0.011 0.000 1.132 46 I CA 0.270 61.585 61.300 0.025 0.000 1.450 46 I CB 0.198 38.217 38.000 0.031 0.000 1.315 46 I HN 0.485 nan 8.210 nan 0.000 0.460 47 K N 0.105 120.498 120.400 -0.012 0.000 2.598 47 K HA 0.273 4.593 4.320 0.001 0.000 0.271 47 K C -1.285 175.293 176.600 -0.037 0.000 0.947 47 K CA -0.473 55.809 56.287 -0.008 0.000 0.854 47 K CB 1.879 34.378 32.500 -0.001 0.000 1.401 47 K HN -0.167 nan 8.250 nan 0.000 0.415 48 T N 4.198 118.750 114.554 -0.005 0.000 2.814 48 T HA 0.217 4.567 4.350 0.001 0.000 0.297 48 T C 1.205 175.883 174.700 -0.035 0.000 0.956 48 T CA -0.213 61.857 62.100 -0.049 0.000 1.123 48 T CB 0.416 69.267 68.868 -0.028 0.000 0.902 48 T HN 0.441 nan 8.240 nan 0.000 0.528 49 L N 2.012 123.138 121.223 -0.162 0.000 2.354 49 L HA 0.391 4.732 4.340 0.001 0.000 0.212 49 L C 1.368 178.158 176.870 -0.133 0.000 1.091 49 L CA 0.009 54.736 54.840 -0.189 0.000 0.828 49 L CB 0.045 41.845 42.059 -0.431 0.000 0.973 49 L HN 0.769 nan 8.230 nan 0.000 0.461 50 G N -1.446 107.106 108.800 -0.414 0.000 2.646 50 G HA2 0.458 4.418 3.960 0.001 0.000 0.291 50 G HA3 0.458 4.418 3.960 0.001 0.000 0.291 50 G C -1.723 172.749 174.900 -0.715 0.000 1.445 50 G CA -0.201 44.544 45.100 -0.592 0.000 0.814 50 G HN -0.282 nan 8.290 nan 0.000 0.495 51 T N -1.510 112.666 114.554 -0.629 0.000 2.906 51 T HA 0.869 5.220 4.350 0.001 0.000 0.295 51 T C 0.072 174.636 174.700 -0.226 0.000 1.075 51 T CA 0.394 62.263 62.100 -0.385 0.000 1.005 51 T CB 1.727 70.429 68.868 -0.276 0.000 1.136 51 T HN 1.675 nan 8.240 nan 0.000 0.498 52 G N 0.203 108.872 108.800 -0.219 0.000 2.682 52 G HA2 0.457 4.418 3.960 0.001 0.000 0.290 52 G HA3 0.457 4.418 3.960 0.001 0.000 0.290 52 G C 0.851 175.641 174.900 -0.184 0.000 1.425 52 G CA 0.150 45.109 45.100 -0.235 0.000 0.807 52 G HN 0.874 nan 8.290 nan 0.000 0.482 53 S N -0.896 114.730 115.700 -0.124 0.000 2.423 53 S HA -0.034 4.437 4.470 0.001 0.000 0.231 53 S C 1.271 175.936 174.600 0.110 0.000 1.014 53 S CA 1.815 60.043 58.200 0.046 0.000 0.965 53 S CB -0.416 62.895 63.200 0.185 0.000 0.785 53 S HN 1.178 nan 8.310 nan 0.000 0.495 54 F N -0.529 119.408 119.950 -0.022 0.000 2.814 54 F HA 0.833 5.360 4.527 0.000 0.000 0.326 54 F C 0.552 176.299 175.800 -0.088 0.000 1.159 54 F CA -0.734 57.240 58.000 -0.043 0.000 1.234 54 F CB 0.390 39.374 39.000 -0.027 0.000 1.016 54 F HN 0.375 nan 8.300 nan 0.000 0.510 55 G N 1.216 109.855 108.800 -0.269 0.000 2.367 55 G HA2 0.482 4.442 3.960 0.001 0.000 0.272 55 G HA3 0.482 4.442 3.960 0.001 0.000 0.272 55 G C -1.742 172.999 174.900 -0.265 0.000 1.271 55 G CA -0.670 44.280 45.100 -0.250 0.000 0.893 55 G HN 0.544 nan 8.290 nan 0.000 0.485 56 R N -1.763 118.587 120.500 -0.249 0.000 2.692 56 R HA 0.750 5.090 4.340 0.001 0.000 0.269 56 R C -1.626 174.545 176.300 -0.216 0.000 1.030 56 R CA -0.973 54.982 56.100 -0.241 0.000 0.882 56 R CB 1.695 31.875 30.300 -0.201 0.000 1.250 56 R HN 0.622 nan 8.270 nan 0.000 0.465 57 V N 2.160 121.942 119.914 -0.220 0.000 2.483 57 V HA 0.551 4.671 4.120 0.001 0.000 0.295 57 V C -0.127 175.866 176.094 -0.169 0.000 1.035 57 V CA -0.575 61.624 62.300 -0.168 0.000 0.896 57 V CB 1.514 33.253 31.823 -0.139 0.000 0.986 57 V HN 0.652 nan 8.190 nan 0.000 0.447 58 M N 4.212 123.734 119.600 -0.129 0.000 2.530 58 M HA 0.508 4.988 4.480 0.001 0.000 0.307 58 M C -1.161 175.051 176.300 -0.147 0.000 1.161 58 M CA -0.919 54.308 55.300 -0.122 0.000 0.903 58 M CB 2.405 34.963 32.600 -0.069 0.000 1.711 58 M HN 0.497 nan 8.290 nan 0.000 0.451 59 L N 3.981 125.083 121.223 -0.201 0.000 2.367 59 L HA 0.592 4.932 4.340 0.001 0.000 0.275 59 L C -0.739 176.076 176.870 -0.092 0.000 1.129 59 L CA -0.067 54.607 54.840 -0.278 0.000 0.839 59 L CB 0.791 42.618 42.059 -0.386 0.000 1.133 59 L HN 0.536 nan 8.230 nan 0.000 0.453 60 V N 2.052 121.957 119.914 -0.014 0.000 3.130 60 V HA 0.668 4.788 4.120 0.001 0.000 0.310 60 V C -0.878 175.316 176.094 0.167 0.000 1.158 60 V CA -1.073 61.292 62.300 0.108 0.000 1.029 60 V CB 1.873 33.784 31.823 0.147 0.000 1.057 60 V HN 0.810 nan 8.190 nan 0.000 0.436 61 K N 1.404 121.906 120.400 0.169 0.000 2.502 61 K HA 0.370 4.690 4.320 0.001 0.000 0.254 61 K C -0.675 176.061 176.600 0.227 0.000 0.947 61 K CA -0.626 55.694 56.287 0.055 0.000 0.834 61 K CB 0.967 33.386 32.500 -0.136 0.000 1.112 61 K HN 1.090 nan 8.250 nan 0.000 0.427 62 H N 6.094 125.306 119.070 0.237 0.000 3.082 62 H HA 0.008 4.564 4.556 0.000 0.000 0.275 62 H C 0.786 176.081 175.328 -0.055 0.000 1.032 62 H CA 0.353 56.470 56.048 0.115 0.000 1.477 62 H CB 0.757 30.720 29.762 0.335 0.000 1.520 62 H HN 0.690 nan 8.280 nan 0.000 0.521 63 M N 3.565 122.904 119.600 -0.435 0.000 2.099 63 M HA -0.163 4.317 4.480 0.001 0.000 0.262 63 M C 2.319 178.423 176.300 -0.327 0.000 1.067 63 M CA 1.327 56.441 55.300 -0.310 0.000 1.124 63 M CB 0.017 32.454 32.600 -0.271 0.000 1.353 63 M HN 0.683 nan 8.290 nan 0.000 0.410 64 E N -1.276 118.619 120.200 -0.508 0.000 2.077 64 E HA -0.204 4.146 4.350 0.001 0.000 0.193 64 E C 1.819 178.316 176.600 -0.172 0.000 0.989 64 E CA 2.005 58.211 56.400 -0.323 0.000 0.800 64 E CB -0.947 28.554 29.700 -0.331 0.000 0.746 64 E HN 0.366 nan 8.360 nan 0.000 0.452 65 T N -1.388 113.090 114.554 -0.126 0.000 3.040 65 T HA 0.284 4.634 4.350 0.001 0.000 0.252 65 T C 1.277 176.008 174.700 0.052 0.000 1.064 65 T CA 1.424 63.574 62.100 0.083 0.000 1.110 65 T CB -0.136 68.933 68.868 0.335 0.000 0.921 65 T HN 0.496 nan 8.240 nan 0.000 0.480 66 G N 1.544 110.344 108.800 0.001 0.000 2.199 66 G HA2 -0.221 3.740 3.960 0.001 0.000 0.254 66 G HA3 -0.221 3.740 3.960 0.001 0.000 0.254 66 G C -0.011 174.832 174.900 -0.094 0.000 0.982 66 G CA 0.029 45.098 45.100 -0.051 0.000 0.632 66 G HN 0.534 nan 8.290 nan 0.000 0.529 67 N N 1.678 120.384 118.700 0.010 0.000 2.483 67 N HA 0.288 5.028 4.740 0.001 0.000 0.264 67 N C 0.235 175.570 175.510 -0.291 0.000 1.197 67 N CA 0.215 53.195 53.050 -0.117 0.000 0.927 67 N CB 0.177 38.592 38.487 -0.119 0.000 1.065 67 N HN 0.394 nan 8.380 nan 0.000 0.461 68 H N 1.982 120.924 119.070 -0.214 0.000 2.582 68 H HA 0.226 4.783 4.556 0.001 0.000 0.345 68 H C -0.447 174.658 175.328 -0.373 0.000 1.104 68 H CA 0.479 56.431 56.048 -0.161 0.000 1.390 68 H CB 0.597 30.337 29.762 -0.037 0.000 1.461 68 H HN 0.469 nan 8.280 nan 0.000 0.551 69 Y N -0.705 119.734 120.300 0.232 0.000 2.615 69 Y HA 0.445 4.995 4.550 0.001 0.000 0.341 69 Y C -0.077 175.858 175.900 0.058 0.000 1.089 69 Y CA -1.032 57.186 58.100 0.196 0.000 1.049 69 Y CB 1.374 39.953 38.460 0.197 0.000 1.296 69 Y HN 0.691 nan 8.280 nan 0.000 0.470 70 A N 2.263 125.258 122.820 0.290 0.000 2.310 70 A HA 0.743 5.063 4.320 0.001 0.000 0.299 70 A C -0.807 176.815 177.584 0.064 0.000 1.147 70 A CA -0.587 51.522 52.037 0.121 0.000 0.818 70 A CB 0.591 19.711 19.000 0.200 0.000 1.096 70 A HN 0.777 nan 8.150 nan 0.000 0.495 71 M N 2.864 122.452 119.600 -0.019 0.000 2.106 71 M HA 0.337 4.817 4.480 0.001 0.000 0.288 71 M C -0.706 175.551 176.300 -0.071 0.000 0.941 71 M CA -0.355 54.907 55.300 -0.064 0.000 0.934 71 M CB 1.041 33.583 32.600 -0.097 0.000 1.551 71 M HN 0.721 nan 8.290 nan 0.000 0.437 72 K N 5.833 126.188 120.400 -0.076 0.000 2.312 72 K HA 0.479 4.799 4.320 0.001 0.000 0.287 72 K C -1.363 175.136 176.600 -0.169 0.000 1.062 72 K CA -0.198 56.023 56.287 -0.110 0.000 0.934 72 K CB 0.607 33.061 32.500 -0.077 0.000 1.027 72 K HN 0.730 nan 8.250 nan 0.000 0.478 73 I N 6.141 126.582 120.570 -0.215 0.000 2.362 73 I HA 0.225 4.395 4.170 0.001 0.000 0.289 73 I C -0.791 175.125 176.117 -0.335 0.000 0.994 73 I CA -1.025 60.069 61.300 -0.343 0.000 1.158 73 I CB 1.303 39.146 38.000 -0.261 0.000 1.315 73 I HN 0.330 nan 8.210 nan 0.000 0.451 74 L N 5.077 126.057 121.223 -0.404 0.000 2.305 74 L HA 0.370 4.710 4.340 0.001 0.000 0.284 74 L C -0.237 176.455 176.870 -0.298 0.000 1.013 74 L CA -0.377 54.310 54.840 -0.254 0.000 0.819 74 L CB 1.293 43.246 42.059 -0.178 0.000 1.227 74 L HN 0.534 nan 8.230 nan 0.000 0.417 75 D N 2.860 123.172 120.400 -0.148 0.000 2.339 75 D HA 0.074 4.714 4.640 0.001 0.000 0.256 75 D C 1.125 177.333 176.300 -0.153 0.000 1.214 75 D CA 0.142 54.056 54.000 -0.143 0.000 0.877 75 D CB 1.134 41.901 40.800 -0.054 0.000 1.111 75 D HN 0.417 nan 8.370 nan 0.000 0.478 76 K N 2.379 122.613 120.400 -0.276 0.000 2.063 76 K HA -0.201 4.120 4.320 0.001 0.000 0.208 76 K C 1.806 178.407 176.600 0.001 0.000 1.048 76 K CA 1.257 57.338 56.287 -0.343 0.000 0.928 76 K CB 0.129 32.401 32.500 -0.380 0.000 0.713 76 K HN 0.580 nan 8.250 nan 0.000 0.442 77 Q N 0.559 120.363 119.800 0.007 0.000 2.124 77 Q HA -0.152 4.188 4.340 0.001 0.000 0.202 77 Q C 1.839 177.864 176.000 0.041 0.000 0.977 77 Q CA 1.371 57.200 55.803 0.044 0.000 0.850 77 Q CB -0.003 28.749 28.738 0.024 0.000 0.901 77 Q HN 0.266 nan 8.270 nan 0.000 0.429 78 K N -0.089 120.333 120.400 0.036 0.000 2.228 78 K HA -0.030 4.290 4.320 0.001 0.000 0.202 78 K C 2.034 178.639 176.600 0.008 0.000 1.051 78 K CA 0.651 56.975 56.287 0.062 0.000 0.960 78 K CB 0.185 32.758 32.500 0.122 0.000 0.743 78 K HN -0.011 nan 8.250 nan 0.000 0.458 79 V N 1.015 120.905 119.914 -0.040 0.000 2.343 79 V HA -0.220 3.901 4.120 0.001 0.000 0.247 79 V C 2.199 178.246 176.094 -0.077 0.000 1.051 79 V CA 1.476 63.646 62.300 -0.218 0.000 1.036 79 V CB -0.266 31.523 31.823 -0.058 0.000 0.654 79 V HN 0.064 nan 8.190 nan 0.000 0.451 80 V N -0.465 119.488 119.914 0.065 0.000 2.307 80 V HA -0.264 3.856 4.120 0.001 0.000 0.245 80 V C 2.413 178.493 176.094 -0.023 0.000 1.045 80 V CA 2.106 64.416 62.300 0.018 0.000 1.024 80 V CB -0.659 31.193 31.823 0.049 0.000 0.651 80 V HN 0.485 nan 8.190 nan 0.000 0.449 81 K N -0.158 120.238 120.400 -0.007 0.000 2.032 81 K HA -0.120 4.201 4.320 0.001 0.000 0.209 81 K C 1.792 178.384 176.600 -0.014 0.000 1.048 81 K CA 1.540 57.824 56.287 -0.004 0.000 0.927 81 K CB -0.213 32.297 32.500 0.017 0.000 0.712 81 K HN 0.374 nan 8.250 nan 0.000 0.441 82 L N 0.878 122.080 121.223 -0.036 0.000 2.612 82 L HA 0.060 4.400 4.340 0.001 0.000 0.230 82 L C -0.109 176.725 176.870 -0.061 0.000 1.140 82 L CA 0.184 55.005 54.840 -0.031 0.000 0.896 82 L CB -0.109 41.941 42.059 -0.016 0.000 1.065 82 L HN 0.184 nan 8.230 nan 0.000 0.447 83 K N 0.366 120.717 120.400 -0.081 0.000 3.162 83 K HA -0.198 4.123 4.320 0.001 0.000 0.268 83 K C 0.142 176.668 176.600 -0.122 0.000 1.062 83 K CA 0.161 56.394 56.287 -0.090 0.000 0.769 83 K CB -1.106 31.359 32.500 -0.059 0.000 1.274 83 K HN 0.323 nan 8.250 nan 0.000 0.478 84 Q N -0.456 119.242 119.800 -0.169 0.000 2.172 84 Q HA 0.258 4.598 4.340 0.001 0.000 0.217 84 Q C 1.589 177.548 176.000 -0.067 0.000 0.832 84 Q CA -0.029 55.685 55.803 -0.148 0.000 1.010 84 Q CB 0.302 28.772 28.738 -0.447 0.000 1.133 84 Q HN 0.494 nan 8.270 nan 0.000 0.489 85 I N 0.517 121.043 120.570 -0.073 0.000 2.099 85 I HA -0.302 3.868 4.170 0.001 0.000 0.239 85 I C 2.406 178.538 176.117 0.025 0.000 1.066 85 I CA 1.490 62.776 61.300 -0.023 0.000 1.324 85 I CB -0.079 37.779 38.000 -0.236 0.000 1.037 85 I HN 0.295 nan 8.210 nan 0.000 0.401 86 E N 0.407 120.574 120.200 -0.055 0.000 2.085 86 E HA -0.266 4.084 4.350 0.001 0.000 0.194 86 E C 2.137 178.824 176.600 0.144 0.000 0.994 86 E CA 1.564 57.966 56.400 0.003 0.000 0.801 86 E CB -0.096 29.561 29.700 -0.071 0.000 0.743 86 E HN 0.600 nan 8.360 nan 0.000 0.453 87 H N -0.995 118.159 119.070 0.140 0.000 2.353 87 H HA -0.081 4.475 4.556 0.001 0.000 0.300 87 H C 2.236 177.684 175.328 0.201 0.000 1.090 87 H CA 1.482 57.644 56.048 0.191 0.000 1.327 87 H CB 0.061 29.959 29.762 0.226 0.000 1.383 87 H HN 0.140 nan 8.280 nan 0.000 0.508 88 T N 0.944 115.690 114.554 0.319 0.000 2.746 88 T HA -0.130 4.220 4.350 0.001 0.000 0.267 88 T C 2.121 177.046 174.700 0.375 0.000 1.039 88 T CA 1.010 63.302 62.100 0.320 0.000 1.142 88 T CB -0.206 68.835 68.868 0.289 0.000 0.866 88 T HN 0.203 nan 8.240 nan 0.000 0.444 89 L N 0.916 122.341 121.223 0.336 0.000 2.056 89 L HA -0.072 4.269 4.340 0.001 0.000 0.207 89 L C 2.638 179.644 176.870 0.226 0.000 1.078 89 L CA 0.836 55.849 54.840 0.288 0.000 0.749 89 L CB -0.643 41.535 42.059 0.198 0.000 0.901 89 L HN 0.178 nan 8.230 nan 0.000 0.433 90 N N 0.290 119.148 118.700 0.263 0.000 2.036 90 N HA -0.266 4.475 4.740 0.001 0.000 0.195 90 N C 1.766 177.474 175.510 0.329 0.000 1.037 90 N CA 1.665 54.903 53.050 0.314 0.000 0.855 90 N CB -0.271 38.424 38.487 0.346 0.000 1.033 90 N HN 0.414 nan 8.380 nan 0.000 0.423 91 E N 0.884 121.273 120.200 0.314 0.000 2.049 91 E HA -0.217 4.134 4.350 0.001 0.000 0.198 91 E C 1.916 178.656 176.600 0.234 0.000 1.007 91 E CA 1.235 57.821 56.400 0.310 0.000 0.809 91 E CB 0.075 29.942 29.700 0.279 0.000 0.749 91 E HN 0.108 nan 8.360 nan 0.000 0.450 92 K N 0.790 121.299 120.400 0.181 0.000 2.025 92 K HA -0.154 4.166 4.320 0.001 0.000 0.207 92 K C 2.336 178.937 176.600 0.002 0.000 1.049 92 K CA 1.183 57.481 56.287 0.019 0.000 0.933 92 K CB -0.245 32.116 32.500 -0.231 0.000 0.714 92 K HN 0.062 nan 8.250 nan 0.000 0.438 93 R N 0.449 120.977 120.500 0.047 0.000 2.096 93 R HA -0.033 4.307 4.340 0.001 0.000 0.235 93 R C 2.418 178.905 176.300 0.311 0.000 1.127 93 R CA 1.173 57.296 56.100 0.039 0.000 0.968 93 R CB -0.151 30.083 30.300 -0.109 0.000 0.861 93 R HN 0.176 nan 8.270 nan 0.000 0.440 94 I N 0.545 121.392 120.570 0.461 0.000 2.202 94 I HA -0.290 3.880 4.170 0.001 0.000 0.242 94 I C 2.234 178.530 176.117 0.298 0.000 1.091 94 I CA 1.055 62.678 61.300 0.538 0.000 1.368 94 I CB -0.214 38.090 38.000 0.505 0.000 1.058 94 I HN 0.217 nan 8.210 nan 0.000 0.410 95 L N 0.625 121.918 121.223 0.117 0.000 2.042 95 L HA -0.263 4.077 4.340 0.001 0.000 0.210 95 L C 2.666 179.537 176.870 0.001 0.000 1.076 95 L CA 1.661 56.462 54.840 -0.064 0.000 0.749 95 L CB -0.537 41.458 42.059 -0.106 0.000 0.893 95 L HN 0.420 nan 8.230 nan 0.000 0.432 96 Q N -0.549 119.269 119.800 0.030 0.000 2.436 96 Q HA -0.044 4.296 4.340 0.001 0.000 0.209 96 Q C 1.654 177.690 176.000 0.061 0.000 0.965 96 Q CA 1.400 57.208 55.803 0.009 0.000 0.910 96 Q CB -0.255 28.461 28.738 -0.037 0.000 0.980 96 Q HN 0.344 nan 8.270 nan 0.000 0.491 97 A N 0.584 123.497 122.820 0.156 0.000 2.115 97 A HA 0.341 4.662 4.320 0.001 0.000 0.211 97 A C 0.821 178.632 177.584 0.378 0.000 1.169 97 A CA 0.285 52.436 52.037 0.189 0.000 0.787 97 A CB 0.056 19.113 19.000 0.094 0.000 0.858 97 A HN 0.326 nan 8.150 nan 0.000 0.474 98 V N -1.026 119.112 119.914 0.372 0.000 2.785 98 V HA 0.486 4.607 4.120 0.001 0.000 0.300 98 V C -0.304 175.952 176.094 0.269 0.000 1.062 98 V CA -0.790 61.758 62.300 0.414 0.000 1.029 98 V CB 1.302 33.342 31.823 0.361 0.000 1.024 98 V HN 0.408 nan 8.190 nan 0.000 0.477 99 N N 1.822 120.703 118.700 0.301 0.000 2.599 99 N HA 0.471 5.211 4.740 0.001 0.000 0.283 99 N C -2.314 173.169 175.510 -0.045 0.000 1.160 99 N CA -0.324 52.791 53.050 0.110 0.000 0.869 99 N CB 1.705 40.259 38.487 0.112 0.000 1.448 99 N HN 0.742 nan 8.380 nan 0.000 0.535 100 F N 4.144 123.899 119.950 -0.324 0.000 2.650 100 F HA 0.461 4.988 4.527 0.001 0.000 0.310 100 F C -2.014 173.572 175.800 -0.356 0.000 1.112 100 F CA -1.519 56.211 58.000 -0.451 0.000 0.986 100 F CB 1.985 40.531 39.000 -0.758 0.000 1.285 100 F HN 0.287 nan 8.300 nan 0.000 0.440 101 P HA -0.148 nan 4.420 nan 0.000 0.217 101 P C 0.555 177.499 177.300 -0.593 0.000 1.148 101 P CA 1.670 64.180 63.100 -0.984 0.000 0.828 101 P CB -0.012 30.678 31.700 -1.683 0.000 0.783 102 F N -1.799 118.117 119.950 -0.056 0.000 2.668 102 F HA 0.275 4.803 4.527 0.001 0.000 0.297 102 F C 0.770 176.653 175.800 0.138 0.000 1.124 102 F CA -0.590 57.460 58.000 0.084 0.000 1.353 102 F CB -0.820 38.269 39.000 0.149 0.000 0.992 102 F HN -0.198 nan 8.300 nan 0.000 0.524 103 L N 0.838 122.196 121.223 0.224 0.000 2.334 103 L HA 0.534 4.874 4.340 0.001 0.000 0.276 103 L C 0.010 176.952 176.870 0.120 0.000 1.014 103 L CA -1.509 53.454 54.840 0.204 0.000 0.815 103 L CB 2.005 44.173 42.059 0.183 0.000 1.268 103 L HN -0.120 nan 8.230 nan 0.000 0.428 104 V N 0.136 120.130 119.914 0.134 0.000 2.655 104 V HA 0.202 4.322 4.120 0.001 0.000 0.300 104 V C 0.049 176.158 176.094 0.026 0.000 1.044 104 V CA -0.473 61.886 62.300 0.098 0.000 1.095 104 V CB 0.292 32.197 31.823 0.138 0.000 0.952 104 V HN 0.701 nan 8.190 nan 0.000 0.485 105 K N 3.898 124.316 120.400 0.029 0.000 2.172 105 K HA 0.527 4.847 4.320 0.001 0.000 0.276 105 K C -0.658 175.929 176.600 -0.022 0.000 1.013 105 K CA -0.812 55.468 56.287 -0.012 0.000 0.913 105 K CB 1.644 34.139 32.500 -0.008 0.000 1.055 105 K HN 0.725 nan 8.250 nan 0.000 0.461 106 L N 3.936 125.120 121.223 -0.065 0.000 2.313 106 L HA 0.042 4.383 4.340 0.001 0.000 0.282 106 L C 0.869 177.638 176.870 -0.167 0.000 1.092 106 L CA 0.748 55.537 54.840 -0.084 0.000 0.831 106 L CB 0.498 42.511 42.059 -0.077 0.000 1.159 106 L HN 0.665 nan 8.230 nan 0.000 0.442 107 E N 4.562 124.606 120.200 -0.260 0.000 2.132 107 E HA 0.152 4.502 4.350 0.001 0.000 0.193 107 E C -0.439 175.586 176.600 -0.958 0.000 0.951 107 E CA 0.897 56.914 56.400 -0.639 0.000 0.843 107 E CB 0.207 29.447 29.700 -0.766 0.000 0.807 107 E HN 0.491 nan 8.360 nan 0.000 0.467 108 F N -0.027 119.874 119.950 -0.082 0.000 2.626 108 F HA 0.389 4.916 4.527 0.001 0.000 0.311 108 F C -0.213 175.607 175.800 0.034 0.000 1.088 108 F CA -1.088 56.933 58.000 0.036 0.000 0.949 108 F CB 2.005 41.108 39.000 0.172 0.000 1.322 108 F HN -0.257 nan 8.300 nan 0.000 0.461 109 S N 1.206 117.096 115.700 0.315 0.000 2.541 109 S HA 0.925 5.395 4.470 0.001 0.000 0.271 109 S C -1.334 173.492 174.600 0.378 0.000 1.133 109 S CA -0.729 57.569 58.200 0.164 0.000 0.876 109 S CB 2.143 65.326 63.200 -0.028 0.000 1.105 109 S HN 0.918 nan 8.310 nan 0.000 0.470 110 F N -1.120 119.046 119.950 0.359 0.000 2.858 110 F HA 0.833 5.361 4.527 0.000 0.000 0.319 110 F C -1.525 174.532 175.800 0.428 0.000 1.166 110 F CA -1.163 57.030 58.000 0.322 0.000 0.899 110 F CB 1.009 40.099 39.000 0.148 0.000 1.332 110 F HN 0.879 nan 8.300 nan 0.000 0.461 111 K N -0.205 120.508 120.400 0.523 0.000 2.512 111 K HA 0.764 5.084 4.320 0.001 0.000 0.263 111 K C -2.165 174.624 176.600 0.315 0.000 0.966 111 K CA -0.723 55.764 56.287 0.333 0.000 0.851 111 K CB 2.996 35.570 32.500 0.122 0.000 1.395 111 K HN 0.801 nan 8.250 nan 0.000 0.440 112 D N -0.098 120.457 120.400 0.259 0.000 2.898 112 D HA 0.233 4.873 4.640 0.001 0.000 0.266 112 D C 0.252 176.606 176.300 0.090 0.000 1.173 112 D CA -0.528 53.571 54.000 0.165 0.000 1.078 112 D CB -0.072 40.824 40.800 0.159 0.000 1.326 112 D HN 0.431 nan 8.370 nan 0.000 0.622 113 N N -0.629 118.116 118.700 0.074 0.000 2.104 113 N HA -0.078 4.662 4.740 0.001 0.000 0.190 113 N C 1.420 176.939 175.510 0.016 0.000 1.024 113 N CA 1.499 54.577 53.050 0.047 0.000 0.853 113 N CB -0.268 38.247 38.487 0.046 0.000 1.008 113 N HN 0.336 nan 8.380 nan 0.000 0.424 114 S N -0.205 115.498 115.700 0.004 0.000 2.502 114 S HA 0.198 4.668 4.470 0.001 0.000 0.228 114 S C 0.270 174.784 174.600 -0.144 0.000 1.061 114 S CA -0.120 58.054 58.200 -0.044 0.000 0.935 114 S CB 0.393 63.581 63.200 -0.020 0.000 0.809 114 S HN 0.307 nan 8.310 nan 0.000 0.510 115 N N 0.700 119.285 118.700 -0.191 0.000 2.312 115 N HA 0.501 5.242 4.740 0.001 0.000 0.296 115 N C -1.335 173.812 175.510 -0.605 0.000 1.193 115 N CA -0.468 52.306 53.050 -0.460 0.000 0.773 115 N CB 1.381 39.475 38.487 -0.656 0.000 1.435 115 N HN 0.072 nan 8.380 nan 0.000 0.484 116 L N 0.974 121.712 121.223 -0.810 0.000 2.334 116 L HA 0.523 4.863 4.340 0.001 0.000 0.275 116 L C -1.027 175.305 176.870 -0.897 0.000 1.036 116 L CA -0.759 53.562 54.840 -0.866 0.000 0.807 116 L CB 0.566 41.917 42.059 -1.180 0.000 1.231 116 L HN 0.423 nan 8.230 nan 0.000 0.438 117 Y N 1.891 121.916 120.300 -0.457 0.000 2.406 117 Y HA 0.582 5.132 4.550 0.000 0.000 0.340 117 Y C -0.254 175.410 175.900 -0.393 0.000 0.975 117 Y CA -0.636 57.132 58.100 -0.555 0.000 1.056 117 Y CB 2.089 39.843 38.460 -1.177 0.000 1.210 117 Y HN 0.411 nan 8.280 nan 0.000 0.448 118 M N 4.043 123.575 119.600 -0.113 0.000 2.142 118 M HA 0.518 4.999 4.480 0.001 0.000 0.299 118 M C -1.461 174.792 176.300 -0.079 0.000 0.960 118 M CA -0.767 54.508 55.300 -0.041 0.000 0.920 118 M CB 1.787 34.418 32.600 0.052 0.000 1.541 118 M HN 0.328 nan 8.290 nan 0.000 0.429 119 V N 5.524 125.395 119.914 -0.073 0.000 2.394 119 V HA 0.638 4.758 4.120 0.001 0.000 0.282 119 V C -0.067 176.008 176.094 -0.031 0.000 1.031 119 V CA -0.433 61.820 62.300 -0.079 0.000 0.881 119 V CB 1.366 33.111 31.823 -0.130 0.000 0.982 119 V HN 0.962 nan 8.190 nan 0.000 0.451 120 M N 1.679 121.306 119.600 0.045 0.000 2.664 120 M HA 0.681 5.161 4.480 0.001 0.000 0.279 120 M C -0.675 175.794 176.300 0.282 0.000 1.275 120 M CA -0.950 54.410 55.300 0.101 0.000 0.829 120 M CB 1.860 34.514 32.600 0.090 0.000 1.727 120 M HN 0.326 nan 8.290 nan 0.000 0.459 121 E N 1.153 121.507 120.200 0.256 0.000 2.465 121 E HA -0.018 4.333 4.350 0.001 0.000 0.260 121 E C -1.700 175.095 176.600 0.325 0.000 0.980 121 E CA 0.354 56.938 56.400 0.306 0.000 0.927 121 E CB 0.439 30.253 29.700 0.190 0.000 0.934 121 E HN 0.451 nan 8.360 nan 0.000 0.459 122 Y N 3.235 123.650 120.300 0.191 0.000 2.313 122 Y HA 0.245 4.796 4.550 0.001 0.000 0.332 122 Y C -0.627 175.370 175.900 0.163 0.000 1.071 122 Y CA -0.838 57.352 58.100 0.149 0.000 1.169 122 Y CB 0.812 39.342 38.460 0.116 0.000 1.192 122 Y HN 0.168 nan 8.280 nan 0.000 0.487 123 V N 9.912 129.628 119.914 -0.329 0.000 2.266 123 V HA 0.228 4.348 4.120 0.001 0.000 0.271 123 V C -1.762 174.095 176.094 -0.395 0.000 1.032 123 V CA -1.299 60.867 62.300 -0.223 0.000 0.806 123 V CB 1.052 32.887 31.823 0.020 0.000 1.052 123 V HN 0.744 nan 8.190 nan 0.000 0.449 124 P HA -0.068 nan 4.420 nan 0.000 0.223 124 P C 1.666 178.997 177.300 0.052 0.000 1.151 124 P CA 1.171 64.135 63.100 -0.226 0.000 0.787 124 P CB 0.356 32.032 31.700 -0.040 0.000 0.788 125 G N -0.221 108.605 108.800 0.044 0.000 2.501 125 G HA2 0.089 4.049 3.960 0.001 0.000 0.220 125 G HA3 0.089 4.049 3.960 0.001 0.000 0.220 125 G C 0.939 175.915 174.900 0.127 0.000 1.114 125 G CA 0.702 45.861 45.100 0.097 0.000 0.757 125 G HN 0.664 nan 8.290 nan 0.000 0.559 126 G N -0.514 108.255 108.800 -0.052 0.000 2.693 126 G HA2 -0.185 3.775 3.960 0.001 0.000 0.226 126 G HA3 -0.185 3.775 3.960 0.001 0.000 0.226 126 G C -0.379 174.473 174.900 -0.080 0.000 1.354 126 G CA -0.199 44.645 45.100 -0.427 0.000 0.873 126 G HN 0.527 nan 8.290 nan 0.000 0.562 127 E N -0.184 119.928 120.200 -0.146 0.000 2.331 127 E HA 0.351 4.701 4.350 0.001 0.000 0.272 127 E C 1.651 178.353 176.600 0.170 0.000 1.036 127 E CA -0.240 56.199 56.400 0.064 0.000 0.864 127 E CB 1.157 30.915 29.700 0.097 0.000 1.035 127 E HN 0.534 nan 8.360 nan 0.000 0.408 128 M N 3.323 123.055 119.600 0.219 0.000 2.144 128 M HA -0.215 4.265 4.480 0.001 0.000 0.260 128 M C 1.724 178.173 176.300 0.248 0.000 1.067 128 M CA 1.629 57.093 55.300 0.272 0.000 1.095 128 M CB -0.135 32.547 32.600 0.136 0.000 1.365 128 M HN 0.726 nan 8.290 nan 0.000 0.406 129 F N 1.192 121.177 119.950 0.059 0.000 2.045 129 F HA -0.374 4.154 4.527 0.001 0.000 0.297 129 F C 2.636 178.417 175.800 -0.031 0.000 1.114 129 F CA 2.690 60.698 58.000 0.013 0.000 1.207 129 F CB -0.787 38.218 39.000 0.007 0.000 0.964 129 F HN 0.402 nan 8.300 nan 0.000 0.486 130 S N -0.731 114.963 115.700 -0.010 0.000 2.368 130 S HA -0.253 4.217 4.470 0.001 0.000 0.225 130 S C 2.006 176.445 174.600 -0.267 0.000 1.030 130 S CA 1.464 59.545 58.200 -0.198 0.000 0.999 130 S CB -1.147 61.914 63.200 -0.232 0.000 0.844 130 S HN 0.591 nan 8.310 nan 0.000 0.459 131 H N 0.924 119.989 119.070 -0.008 0.000 2.389 131 H HA 0.106 4.662 4.556 0.001 0.000 0.299 131 H C 2.242 177.544 175.328 -0.043 0.000 1.081 131 H CA 1.409 57.456 56.048 -0.002 0.000 1.345 131 H CB -0.574 29.229 29.762 0.069 0.000 1.393 131 H HN 0.352 nan 8.280 nan 0.000 0.520 132 L N 1.301 122.523 121.223 -0.002 0.000 2.027 132 L HA -0.106 4.234 4.340 0.001 0.000 0.206 132 L C 2.414 179.057 176.870 -0.380 0.000 1.074 132 L CA 1.401 56.005 54.840 -0.393 0.000 0.745 132 L CB -0.277 41.453 42.059 -0.550 0.000 0.898 132 L HN -0.046 nan 8.230 nan 0.000 0.433 133 R N -0.470 119.772 120.500 -0.429 0.000 2.096 133 R HA -0.139 4.201 4.340 0.001 0.000 0.235 133 R C 2.388 178.551 176.300 -0.229 0.000 1.127 133 R CA 1.397 57.259 56.100 -0.397 0.000 0.968 133 R CB -0.643 29.316 30.300 -0.569 0.000 0.861 133 R HN 0.451 nan 8.270 nan 0.000 0.440 134 R N 0.549 120.945 120.500 -0.175 0.000 2.055 134 R HA 0.052 4.392 4.340 0.001 0.000 0.226 134 R C 2.319 178.575 176.300 -0.073 0.000 1.135 134 R CA 0.965 57.007 56.100 -0.096 0.000 0.959 134 R CB -0.126 30.141 30.300 -0.055 0.000 0.854 134 R HN 0.093 nan 8.270 nan 0.000 0.431 135 I N -0.331 120.200 120.570 -0.065 0.000 2.493 135 I HA -0.070 4.100 4.170 0.001 0.000 0.254 135 I C 1.709 177.782 176.117 -0.074 0.000 1.160 135 I CA 1.153 62.428 61.300 -0.042 0.000 1.445 135 I CB 0.005 38.017 38.000 0.020 0.000 1.086 135 I HN 0.655 nan 8.210 nan 0.000 0.433 136 G N 1.479 110.197 108.800 -0.137 0.000 3.642 136 G HA2 -0.241 3.719 3.960 0.001 0.000 0.205 136 G HA3 -0.241 3.719 3.960 0.001 0.000 0.205 136 G C 0.482 175.259 174.900 -0.206 0.000 1.526 136 G CA 0.082 45.099 45.100 -0.139 0.000 1.097 136 G HN 0.485 nan 8.290 nan 0.000 0.596 137 R N -0.774 119.602 120.500 -0.207 0.000 2.734 137 R HA 0.708 5.048 4.340 0.001 0.000 0.271 137 R C -1.385 174.812 176.300 -0.171 0.000 1.021 137 R CA -0.980 54.944 56.100 -0.293 0.000 0.893 137 R CB 0.655 30.855 30.300 -0.168 0.000 1.244 137 R HN 0.273 nan 8.270 nan 0.000 0.464 138 F N 0.979 120.844 119.950 -0.143 0.000 2.399 138 F HA 0.402 4.929 4.527 0.001 0.000 0.328 138 F C 1.135 176.878 175.800 -0.096 0.000 1.084 138 F CA -1.021 56.861 58.000 -0.198 0.000 1.053 138 F CB 1.696 40.444 39.000 -0.419 0.000 1.209 138 F HN 0.735 nan 8.300 nan 0.000 0.502 139 S N 0.696 116.499 115.700 0.171 0.000 2.589 139 S HA 0.079 4.550 4.470 0.001 0.000 0.265 139 S C 0.964 175.615 174.600 0.085 0.000 1.342 139 S CA -0.391 57.854 58.200 0.075 0.000 1.005 139 S CB 0.593 63.815 63.200 0.036 0.000 0.909 139 S HN 0.705 nan 8.310 nan 0.000 0.555 140 E N 1.289 121.514 120.200 0.042 0.000 2.077 140 E HA -0.077 4.273 4.350 0.001 0.000 0.193 140 E C -0.762 175.817 176.600 -0.034 0.000 0.989 140 E CA 1.350 57.801 56.400 0.086 0.000 0.800 140 E CB -1.209 28.556 29.700 0.110 0.000 0.746 140 E HN 0.614 nan 8.360 nan 0.000 0.452 141 P HA -0.186 nan 4.420 nan 0.000 0.216 141 P C 1.006 178.215 177.300 -0.153 0.000 1.150 141 P CA 1.340 64.314 63.100 -0.210 0.000 0.837 141 P CB -0.056 31.528 31.700 -0.193 0.000 0.786 142 H N -0.623 118.315 119.070 -0.220 0.000 2.299 142 H HA -0.056 4.500 4.556 0.001 0.000 0.302 142 H C 1.914 177.068 175.328 -0.291 0.000 1.078 142 H CA 1.197 57.042 56.048 -0.339 0.000 1.323 142 H CB -0.179 29.402 29.762 -0.301 0.000 1.381 142 H HN -0.016 nan 8.280 nan 0.000 0.498 143 A N 1.063 123.956 122.820 0.122 0.000 1.933 143 A HA -0.196 4.124 4.320 0.001 0.000 0.218 143 A C 2.364 180.117 177.584 0.281 0.000 1.175 143 A CA 1.567 53.763 52.037 0.264 0.000 0.628 143 A CB -0.636 18.550 19.000 0.310 0.000 0.814 143 A HN 0.484 nan 8.150 nan 0.000 0.444 144 R N -1.702 118.856 120.500 0.097 0.000 2.092 144 R HA -0.143 4.198 4.340 0.001 0.000 0.231 144 R C 1.934 178.220 176.300 -0.024 0.000 1.119 144 R CA 1.664 57.665 56.100 -0.165 0.000 0.970 144 R CB -0.427 29.342 30.300 -0.884 0.000 0.864 144 R HN 0.506 nan 8.270 nan 0.000 0.440 145 F N 0.478 120.275 119.950 -0.254 0.000 2.095 145 F HA -0.251 4.277 4.527 0.001 0.000 0.298 145 F C 1.374 177.068 175.800 -0.178 0.000 1.104 145 F CA 1.524 59.333 58.000 -0.320 0.000 1.232 145 F CB -0.374 38.312 39.000 -0.524 0.000 0.987 145 F HN 0.008 nan 8.300 nan 0.000 0.475 146 Y N 0.328 120.583 120.300 -0.076 0.000 2.220 146 Y HA 0.068 4.619 4.550 0.001 0.000 0.291 146 Y C 2.649 178.517 175.900 -0.054 0.000 1.129 146 Y CA 0.491 58.500 58.100 -0.152 0.000 1.161 146 Y CB -1.684 36.812 38.460 0.060 0.000 0.997 146 Y HN 0.151 nan 8.280 nan 0.000 0.522 147 A N 0.412 123.414 122.820 0.302 0.000 1.908 147 A HA -0.175 4.145 4.320 0.001 0.000 0.218 147 A C 2.518 180.323 177.584 0.367 0.000 1.181 147 A CA 2.168 54.451 52.037 0.409 0.000 0.627 147 A CB -1.243 18.161 19.000 0.673 0.000 0.818 147 A HN 0.387 nan 8.150 nan 0.000 0.445 148 A N -0.835 122.154 122.820 0.282 0.000 1.978 148 A HA -0.222 4.098 4.320 0.001 0.000 0.220 148 A C 2.098 179.773 177.584 0.151 0.000 1.170 148 A CA 1.730 53.857 52.037 0.150 0.000 0.636 148 A CB -0.512 18.344 19.000 -0.240 0.000 0.810 148 A HN 0.696 nan 8.150 nan 0.000 0.448 149 Q N -0.796 118.926 119.800 -0.130 0.000 2.123 149 Q HA -0.047 4.293 4.340 0.001 0.000 0.199 149 Q C 1.862 177.829 176.000 -0.055 0.000 0.966 149 Q CA 0.969 56.575 55.803 -0.329 0.000 0.845 149 Q CB -0.168 28.059 28.738 -0.853 0.000 0.907 149 Q HN 0.581 nan 8.270 nan 0.000 0.439 150 I N 0.118 120.647 120.570 -0.070 0.000 2.252 150 I HA -0.185 3.986 4.170 0.001 0.000 0.245 150 I C 2.264 178.262 176.117 -0.198 0.000 1.102 150 I CA 0.983 62.140 61.300 -0.238 0.000 1.385 150 I CB -1.088 36.761 38.000 -0.250 0.000 1.064 150 I HN 0.042 nan 8.210 nan 0.000 0.414 151 V N 1.038 121.038 119.914 0.143 0.000 2.295 151 V HA -0.253 3.867 4.120 0.001 0.000 0.246 151 V C 2.613 178.870 176.094 0.273 0.000 1.049 151 V CA 1.552 64.056 62.300 0.340 0.000 1.024 151 V CB -0.501 31.495 31.823 0.287 0.000 0.648 151 V HN 0.323 nan 8.190 nan 0.000 0.447 152 L N -0.529 120.870 121.223 0.292 0.000 2.093 152 L HA -0.142 4.198 4.340 0.001 0.000 0.208 152 L C 2.578 179.567 176.870 0.199 0.000 1.085 152 L CA 1.755 56.801 54.840 0.344 0.000 0.755 152 L CB -0.827 41.619 42.059 0.646 0.000 0.904 152 L HN 0.377 nan 8.230 nan 0.000 0.435 153 T N -0.478 114.185 114.554 0.181 0.000 2.777 153 T HA -0.109 4.241 4.350 0.001 0.000 0.266 153 T C 1.655 176.289 174.700 -0.109 0.000 1.040 153 T CA 1.072 63.127 62.100 -0.074 0.000 1.141 153 T CB -0.215 68.690 68.868 0.061 0.000 0.868 153 T HN 0.053 nan 8.240 nan 0.000 0.444 154 F N 1.654 121.460 119.950 -0.240 0.000 2.186 154 F HA 0.055 4.582 4.527 0.001 0.000 0.299 154 F C 2.462 177.978 175.800 -0.473 0.000 1.090 154 F CA 0.228 57.856 58.000 -0.620 0.000 1.307 154 F CB -0.923 37.484 39.000 -0.988 0.000 1.019 154 F HN 0.275 nan 8.300 nan 0.000 0.489 155 E N -0.720 119.558 120.200 0.130 0.000 2.085 155 E HA -0.300 4.051 4.350 0.001 0.000 0.194 155 E C 2.269 178.887 176.600 0.030 0.000 0.994 155 E CA 1.404 57.901 56.400 0.162 0.000 0.801 155 E CB -0.438 29.349 29.700 0.145 0.000 0.743 155 E HN 0.476 nan 8.360 nan 0.000 0.453 156 Y N 0.911 121.073 120.300 -0.231 0.000 2.133 156 Y HA -0.152 4.398 4.550 0.000 0.000 0.287 156 Y C 1.954 177.708 175.900 -0.244 0.000 1.134 156 Y CA 1.601 59.514 58.100 -0.312 0.000 1.133 156 Y CB -0.276 37.668 38.460 -0.860 0.000 0.987 156 Y HN -0.002 nan 8.280 nan 0.000 0.502 157 L N -0.614 120.458 121.223 -0.252 0.000 2.046 157 L HA -0.249 4.092 4.340 0.001 0.000 0.208 157 L C 2.506 179.238 176.870 -0.230 0.000 1.077 157 L CA 1.365 56.041 54.840 -0.273 0.000 0.747 157 L CB -0.775 41.246 42.059 -0.064 0.000 0.896 157 L HN 0.324 nan 8.230 nan 0.000 0.432 158 H N -0.544 118.425 119.070 -0.169 0.000 2.423 158 H HA -0.100 4.456 4.556 0.001 0.000 0.297 158 H C 2.606 177.833 175.328 -0.168 0.000 1.075 158 H CA 1.409 57.370 56.048 -0.145 0.000 1.342 158 H CB -0.471 29.268 29.762 -0.039 0.000 1.395 158 H HN 0.389 nan 8.280 nan 0.000 0.530 159 S N 0.441 116.097 115.700 -0.073 0.000 2.419 159 S HA -0.069 4.401 4.470 0.001 0.000 0.233 159 S C 1.821 176.266 174.600 -0.259 0.000 1.016 159 S CA 0.713 58.832 58.200 -0.136 0.000 0.974 159 S CB -0.548 62.573 63.200 -0.131 0.000 0.786 159 S HN 0.332 nan 8.310 nan 0.000 0.492 160 L N 1.257 122.220 121.223 -0.433 0.000 2.629 160 L HA 0.217 4.557 4.340 0.001 0.000 0.230 160 L C -0.132 176.452 176.870 -0.477 0.000 1.151 160 L CA 0.004 54.468 54.840 -0.626 0.000 0.924 160 L CB -0.547 40.820 42.059 -1.154 0.000 1.137 160 L HN 0.145 nan 8.230 nan 0.000 0.457 161 D N 0.571 120.810 120.400 -0.267 0.000 2.945 161 D HA -0.172 4.468 4.640 0.001 0.000 0.225 161 D C -0.115 176.092 176.300 -0.156 0.000 1.158 161 D CA 0.880 54.776 54.000 -0.174 0.000 0.805 161 D CB -1.209 39.503 40.800 -0.146 0.000 1.098 161 D HN 0.290 nan 8.370 nan 0.000 0.426 162 L N 0.634 121.766 121.223 -0.152 0.000 2.309 162 L HA 0.518 4.858 4.340 0.001 0.000 0.282 162 L C 0.884 177.787 176.870 0.055 0.000 1.036 162 L CA -0.732 54.071 54.840 -0.062 0.000 0.806 162 L CB 1.408 43.415 42.059 -0.087 0.000 1.220 162 L HN -0.108 nan 8.230 nan 0.000 0.429 163 I N 1.386 121.988 120.570 0.054 0.000 2.377 163 I HA 0.155 4.325 4.170 0.001 0.000 0.293 163 I C 0.070 176.235 176.117 0.080 0.000 0.987 163 I CA -0.647 60.684 61.300 0.051 0.000 1.185 163 I CB 1.647 39.652 38.000 0.009 0.000 1.341 163 I HN 0.590 nan 8.210 nan 0.000 0.455 164 Y N 5.881 126.112 120.300 -0.115 0.000 2.201 164 Y HA 0.065 4.615 4.550 0.001 0.000 0.292 164 Y C 1.401 177.269 175.900 -0.054 0.000 1.119 164 Y CA 0.950 58.968 58.100 -0.138 0.000 1.127 164 Y CB 0.215 38.621 38.460 -0.089 0.000 1.019 164 Y HN 0.567 nan 8.280 nan 0.000 0.514 165 R N 0.103 120.513 120.500 -0.149 0.000 3.951 165 R HA -0.231 4.110 4.340 0.001 0.000 0.352 165 R C -0.737 175.441 176.300 -0.204 0.000 1.178 165 R CA 1.045 57.059 56.100 -0.143 0.000 0.949 165 R CB -2.197 28.066 30.300 -0.062 0.000 1.452 165 R HN 0.400 nan 8.270 nan 0.000 0.540 166 D N 0.045 120.155 120.400 -0.483 0.000 3.118 166 D HA 0.146 4.786 4.640 0.001 0.000 0.352 166 D C -0.997 175.260 176.300 -0.072 0.000 1.498 166 D CA -0.437 53.392 54.000 -0.285 0.000 0.759 166 D CB 0.419 41.059 40.800 -0.265 0.000 1.251 166 D HN 0.058 nan 8.370 nan 0.000 0.504 167 L N 2.228 123.583 121.223 0.221 0.000 2.410 167 L HA 0.365 4.705 4.340 0.001 0.000 0.273 167 L C -0.171 176.610 176.870 -0.149 0.000 1.144 167 L CA 0.867 55.909 54.840 0.336 0.000 0.863 167 L CB -0.152 42.211 42.059 0.507 0.000 1.140 167 L HN 0.217 nan 8.230 nan 0.000 0.463 168 K N 2.749 123.040 120.400 -0.181 0.000 2.703 168 K HA 0.362 4.683 4.320 0.001 0.000 0.285 168 K C -2.809 173.752 176.600 -0.065 0.000 1.014 168 K CA -1.332 54.671 56.287 -0.474 0.000 0.858 168 K CB 0.364 32.474 32.500 -0.651 0.000 1.467 168 K HN 0.024 nan 8.250 nan 0.000 0.383 169 P HA -0.191 nan 4.420 nan 0.000 0.217 169 P C 0.411 177.823 177.300 0.187 0.000 1.148 169 P CA 1.443 64.651 63.100 0.180 0.000 0.828 169 P CB 0.142 32.018 31.700 0.293 0.000 0.783 170 E N -0.851 119.419 120.200 0.117 0.000 2.160 170 E HA -0.145 4.206 4.350 0.001 0.000 0.195 170 E C 1.184 177.826 176.600 0.068 0.000 0.991 170 E CA 0.996 57.410 56.400 0.024 0.000 0.810 170 E CB -0.628 28.976 29.700 -0.160 0.000 0.742 170 E HN 0.275 nan 8.360 nan 0.000 0.466 171 N N -0.204 118.545 118.700 0.083 0.000 2.230 171 N HA 0.109 4.849 4.740 0.001 0.000 0.202 171 N C -0.676 174.922 175.510 0.147 0.000 1.119 171 N CA 0.200 53.333 53.050 0.137 0.000 0.851 171 N CB 0.578 39.180 38.487 0.191 0.000 0.990 171 N HN 0.108 nan 8.380 nan 0.000 0.497 172 L N 1.525 122.815 121.223 0.112 0.000 2.318 172 L HA 0.457 4.797 4.340 0.001 0.000 0.277 172 L C -0.284 176.637 176.870 0.084 0.000 1.008 172 L CA -0.476 54.409 54.840 0.075 0.000 0.846 172 L CB 1.354 43.425 42.059 0.020 0.000 1.220 172 L HN -0.230 nan 8.230 nan 0.000 0.423 173 L N 3.982 125.268 121.223 0.104 0.000 2.357 173 L HA 0.485 4.826 4.340 0.001 0.000 0.273 173 L C -0.173 176.748 176.870 0.085 0.000 1.080 173 L CA -0.753 54.156 54.840 0.116 0.000 0.803 173 L CB 1.544 43.692 42.059 0.148 0.000 1.174 173 L HN 0.392 nan 8.230 nan 0.000 0.443 174 I N 1.720 122.349 120.570 0.098 0.000 2.339 174 I HA 0.205 4.375 4.170 0.001 0.000 0.290 174 I C -0.141 176.014 176.117 0.064 0.000 0.994 174 I CA -0.639 60.704 61.300 0.072 0.000 1.191 174 I CB 1.017 39.058 38.000 0.069 0.000 1.343 174 I HN 0.579 nan 8.210 nan 0.000 0.458 175 D N 5.092 125.540 120.400 0.081 0.000 2.478 175 D HA 0.113 4.753 4.640 0.001 0.000 0.269 175 D C 0.664 176.978 176.300 0.024 0.000 1.232 175 D CA -0.401 53.638 54.000 0.065 0.000 1.059 175 D CB 0.699 41.554 40.800 0.090 0.000 1.104 175 D HN 0.447 nan 8.370 nan 0.000 0.566 176 Q N -1.297 118.506 119.800 0.005 0.000 2.234 176 Q HA -0.212 4.128 4.340 0.001 0.000 0.206 176 Q C 1.579 177.536 176.000 -0.072 0.000 0.980 176 Q CA 1.220 56.988 55.803 -0.059 0.000 0.869 176 Q CB -0.063 28.588 28.738 -0.145 0.000 0.912 176 Q HN 0.584 nan 8.270 nan 0.000 0.436 177 Q N -1.165 118.640 119.800 0.008 0.000 2.360 177 Q HA 0.058 4.398 4.340 0.001 0.000 0.202 177 Q C 0.569 176.680 176.000 0.185 0.000 0.915 177 Q CA 0.423 56.273 55.803 0.077 0.000 0.943 177 Q CB 0.532 29.327 28.738 0.095 0.000 1.064 177 Q HN 0.496 nan 8.270 nan 0.000 0.511 178 G N -0.035 108.824 108.800 0.099 0.000 2.176 178 G HA2 -0.293 3.667 3.960 0.001 0.000 0.253 178 G HA3 -0.293 3.667 3.960 0.001 0.000 0.253 178 G C -0.399 174.667 174.900 0.277 0.000 0.979 178 G CA 0.184 45.324 45.100 0.066 0.000 0.641 178 G HN 0.320 nan 8.290 nan 0.000 0.530 179 Y N 0.112 120.529 120.300 0.195 0.000 2.374 179 Y HA 0.647 5.198 4.550 0.001 0.000 0.322 179 Y C 1.230 177.184 175.900 0.090 0.000 1.275 179 Y CA -1.242 56.969 58.100 0.184 0.000 1.307 179 Y CB 0.599 39.148 38.460 0.148 0.000 1.282 179 Y HN 0.019 nan 8.280 nan 0.000 0.509 180 I N 2.388 123.031 120.570 0.123 0.000 2.575 180 I HA 0.089 4.260 4.170 0.001 0.000 0.285 180 I C -0.323 175.899 176.117 0.174 0.000 1.085 180 I CA -0.449 60.877 61.300 0.043 0.000 1.403 180 I CB 0.785 38.728 38.000 -0.094 0.000 1.409 180 I HN 0.472 nan 8.210 nan 0.000 0.557 181 Q N 5.399 125.286 119.800 0.145 0.000 2.347 181 Q HA 0.330 4.670 4.340 0.001 0.000 0.265 181 Q C -0.858 175.241 176.000 0.164 0.000 1.024 181 Q CA -0.635 55.274 55.803 0.177 0.000 0.731 181 Q CB 2.347 31.178 28.738 0.154 0.000 1.245 181 Q HN 0.326 nan 8.270 nan 0.000 0.472 182 V N 2.424 122.446 119.914 0.180 0.000 2.572 182 V HA 0.248 4.368 4.120 0.001 0.000 0.291 182 V C 0.738 177.014 176.094 0.303 0.000 1.039 182 V CA 0.432 62.828 62.300 0.160 0.000 1.055 182 V CB 1.177 33.019 31.823 0.032 0.000 0.969 182 V HN 0.673 nan 8.190 nan 0.000 0.482 183 T N 2.329 117.068 114.554 0.309 0.000 2.773 183 T HA 0.414 4.764 4.350 0.001 0.000 0.278 183 T C -0.495 174.470 174.700 0.442 0.000 1.011 183 T CA -0.233 62.090 62.100 0.372 0.000 1.014 183 T CB 1.195 70.215 68.868 0.254 0.000 1.293 183 T HN 0.904 nan 8.240 nan 0.000 0.554 184 D N 0.505 121.128 120.400 0.371 0.000 3.357 184 D HA -0.157 4.484 4.640 0.001 0.000 0.238 184 D C -0.610 175.863 176.300 0.288 0.000 1.126 184 D CA 0.367 54.514 54.000 0.246 0.000 0.984 184 D CB -1.135 39.723 40.800 0.096 0.000 0.925 184 D HN 0.407 nan 8.370 nan 0.000 0.414 185 F N 0.542 120.580 119.950 0.147 0.000 2.777 185 F HA 0.340 4.867 4.527 0.001 0.000 0.291 185 F C 2.171 177.987 175.800 0.027 0.000 1.187 185 F CA 0.290 58.392 58.000 0.170 0.000 1.406 185 F CB 0.309 39.448 39.000 0.231 0.000 0.982 185 F HN 0.344 nan 8.300 nan 0.000 0.509 186 G N -0.369 108.397 108.800 -0.057 0.000 2.432 186 G HA2 -0.250 3.710 3.960 0.001 0.000 0.219 186 G HA3 -0.250 3.710 3.960 0.001 0.000 0.219 186 G C 1.106 175.810 174.900 -0.326 0.000 1.135 186 G CA 0.697 45.653 45.100 -0.241 0.000 0.767 186 G HN 0.296 nan 8.290 nan 0.000 0.550 187 F N 1.203 121.065 119.950 -0.147 0.000 2.639 187 F HA 0.606 5.133 4.527 0.000 0.000 0.302 187 F C 1.360 177.067 175.800 -0.155 0.000 1.097 187 F CA -1.378 56.448 58.000 -0.290 0.000 1.294 187 F CB -0.243 38.559 39.000 -0.331 0.000 1.027 187 F HN 0.134 nan 8.300 nan 0.000 0.550 188 A N 1.462 124.334 122.820 0.087 0.000 2.477 188 A HA 0.410 4.730 4.320 0.001 0.000 0.246 188 A C 0.335 178.060 177.584 0.234 0.000 1.078 188 A CA 0.056 52.191 52.037 0.163 0.000 0.770 188 A CB 0.191 19.394 19.000 0.340 0.000 1.011 188 A HN 0.325 nan 8.150 nan 0.000 0.494 189 K N 1.467 121.985 120.400 0.196 0.000 2.525 189 K HA 0.406 4.726 4.320 0.001 0.000 0.254 189 K C -0.690 175.995 176.600 0.142 0.000 0.934 189 K CA -0.694 55.715 56.287 0.204 0.000 0.802 189 K CB 1.601 34.207 32.500 0.176 0.000 1.295 189 K HN 0.762 nan 8.250 nan 0.000 0.433 190 R N 2.929 123.527 120.500 0.163 0.000 2.248 190 R HA 0.326 4.667 4.340 0.001 0.000 0.328 190 R C -1.408 174.930 176.300 0.062 0.000 1.067 190 R CA -0.212 55.919 56.100 0.052 0.000 0.924 190 R CB 0.706 31.006 30.300 0.001 0.000 1.013 190 R HN 0.262 nan 8.270 nan 0.000 0.454 191 V N 6.059 125.973 119.914 0.001 0.000 2.532 191 V HA 0.234 4.354 4.120 0.001 0.000 0.294 191 V C -0.781 175.291 176.094 -0.036 0.000 1.036 191 V CA -0.885 61.410 62.300 -0.008 0.000 0.876 191 V CB 1.800 33.600 31.823 -0.039 0.000 1.012 191 V HN 0.758 nan 8.190 nan 0.000 0.432 192 K N 3.809 124.200 120.400 -0.015 0.000 2.248 192 K HA 0.693 5.013 4.320 0.001 0.000 0.281 192 K C 0.855 177.444 176.600 -0.018 0.000 1.054 192 K CA 0.379 56.653 56.287 -0.023 0.000 0.903 192 K CB 1.620 34.117 32.500 -0.005 0.000 1.077 192 K HN 1.011 nan 8.250 nan 0.000 0.474 193 G N 3.244 112.021 108.800 -0.038 0.000 2.520 193 G HA2 -0.279 3.682 3.960 0.001 0.000 0.248 193 G HA3 -0.279 3.682 3.960 0.001 0.000 0.248 193 G C -0.634 174.212 174.900 -0.089 0.000 1.161 193 G CA -0.624 44.452 45.100 -0.040 0.000 0.946 193 G HN 0.591 nan 8.290 nan 0.000 0.565 194 R N -0.215 120.233 120.500 -0.086 0.000 2.720 194 R HA 0.750 5.090 4.340 0.001 0.000 0.272 194 R C -0.365 175.792 176.300 -0.238 0.000 0.991 194 R CA -0.001 55.939 56.100 -0.267 0.000 1.010 194 R CB 1.872 31.923 30.300 -0.416 0.000 1.141 194 R HN 0.654 nan 8.270 nan 0.000 0.494 195 T N -0.121 114.088 114.554 -0.575 0.000 2.864 195 T HA 0.503 4.853 4.350 0.001 0.000 0.299 195 T C -1.445 172.787 174.700 -0.781 0.000 1.166 195 T CA -0.558 61.299 62.100 -0.405 0.000 1.007 195 T CB 1.034 69.675 68.868 -0.377 0.000 1.219 195 T HN 0.409 nan 8.240 nan 0.000 0.506 199 C N 1.592 120.758 119.300 -0.224 0.000 3.311 199 C HA 1.078 5.538 4.460 0.001 0.000 0.325 199 C C 0.422 175.112 174.990 -0.499 0.000 1.352 199 C CA -0.011 58.711 59.018 -0.495 0.000 1.308 199 C CB 1.134 28.341 27.740 -0.888 0.000 1.619 199 C HN 2.427 nan 8.230 nan 0.000 0.469 200 G N 0.974 109.441 108.800 -0.555 0.000 2.373 200 G HA2 0.405 4.365 3.960 0.001 0.000 0.634 200 G HA3 0.405 4.365 3.960 0.001 0.000 0.634 200 G C -0.849 174.057 174.900 0.011 0.000 1.267 200 G CA -0.185 44.804 45.100 -0.184 0.000 1.008 200 G HN 1.463 nan 8.290 nan 0.000 0.497 201 T N 2.650 117.272 114.554 0.113 0.000 2.767 201 T HA 0.561 4.912 4.350 0.001 0.000 0.284 201 T C -1.310 173.542 174.700 0.254 0.000 0.973 201 T CA -0.664 61.545 62.100 0.183 0.000 0.996 201 T CB 2.029 71.013 68.868 0.192 0.000 0.927 201 T HN 0.304 nan 8.240 nan 0.000 0.456 202 P HA -0.167 nan 4.420 nan 0.000 0.217 202 P C 1.253 178.731 177.300 0.297 0.000 1.158 202 P CA 1.186 64.478 63.100 0.320 0.000 0.887 202 P CB 0.242 32.041 31.700 0.164 0.000 0.792 203 E N -2.510 117.865 120.200 0.292 0.000 2.267 203 E HA -0.172 4.178 4.350 0.001 0.000 0.197 203 E C 1.194 177.917 176.600 0.205 0.000 0.998 203 E CA 1.077 57.637 56.400 0.266 0.000 0.830 203 E CB -0.553 29.314 29.700 0.277 0.000 0.751 203 E HN 0.452 nan 8.360 nan 0.000 0.491 204 Y N -0.646 119.817 120.300 0.271 0.000 2.467 204 Y HA 0.248 4.798 4.550 0.001 0.000 0.250 204 Y C 0.108 176.175 175.900 0.278 0.000 1.155 204 Y CA -0.336 57.949 58.100 0.308 0.000 1.249 204 Y CB 0.468 39.075 38.460 0.244 0.000 1.146 204 Y HN -0.126 nan 8.280 nan 0.000 0.524 205 L N 1.213 122.589 121.223 0.253 0.000 2.462 205 L HA 0.249 4.590 4.340 0.001 0.000 0.272 205 L C 0.790 177.509 176.870 -0.252 0.000 1.166 205 L CA -0.561 54.274 54.840 -0.009 0.000 0.880 205 L CB 0.313 42.331 42.059 -0.068 0.000 1.142 205 L HN 0.113 nan 8.230 nan 0.000 0.473 206 A N 6.105 128.608 122.820 -0.529 0.000 2.425 206 A HA 0.281 4.601 4.320 0.001 0.000 0.242 206 A C -1.467 175.573 177.584 -0.906 0.000 1.077 206 A CA -1.043 50.291 52.037 -1.173 0.000 0.781 206 A CB -0.025 18.503 19.000 -0.787 0.000 1.020 206 A HN 0.613 nan 8.150 nan 0.000 0.494 207 P HA -0.163 nan 4.420 nan 0.000 0.216 207 P C 0.845 177.878 177.300 -0.446 0.000 1.150 207 P CA 1.663 64.384 63.100 -0.631 0.000 0.837 207 P CB 0.101 31.454 31.700 -0.579 0.000 0.786 208 E N -0.441 119.503 120.200 -0.427 0.000 2.070 208 E HA -0.180 4.170 4.350 0.001 0.000 0.197 208 E C 2.020 178.432 176.600 -0.313 0.000 1.004 208 E CA 1.121 57.341 56.400 -0.300 0.000 0.805 208 E CB -1.010 28.549 29.700 -0.236 0.000 0.744 208 E HN 0.270 nan 8.360 nan 0.000 0.451 209 I N 0.464 120.735 120.570 -0.499 0.000 2.179 209 I HA -0.262 3.908 4.170 0.001 0.000 0.242 209 I C 2.240 178.151 176.117 -0.344 0.000 1.088 209 I CA 1.132 62.117 61.300 -0.525 0.000 1.357 209 I CB -0.300 37.283 38.000 -0.695 0.000 1.051 209 I HN 0.100 nan 8.210 nan 0.000 0.409 210 I N 0.512 120.849 120.570 -0.389 0.000 2.286 210 I HA -0.264 3.907 4.170 0.001 0.000 0.248 210 I C 2.117 178.075 176.117 -0.264 0.000 1.115 210 I CA 1.362 62.425 61.300 -0.396 0.000 1.392 210 I CB -0.198 37.544 38.000 -0.430 0.000 1.065 210 I HN 0.210 nan 8.210 nan 0.000 0.418 211 L N 0.026 121.120 121.223 -0.215 0.000 2.599 211 L HA 0.053 4.393 4.340 0.001 0.000 0.230 211 L C 0.774 177.596 176.870 -0.079 0.000 1.141 211 L CA 0.034 54.792 54.840 -0.137 0.000 0.877 211 L CB -0.344 41.637 42.059 -0.131 0.000 1.009 211 L HN 0.175 nan 8.230 nan 0.000 0.447 212 S N 0.332 115.989 115.700 -0.071 0.000 3.682 212 S HA -0.216 4.255 4.470 0.001 0.000 0.354 212 S C 1.136 175.789 174.600 0.089 0.000 1.034 212 S CA 1.319 59.534 58.200 0.025 0.000 1.084 212 S CB -1.116 62.106 63.200 0.036 0.000 0.903 212 S HN 0.754 nan 8.310 nan 0.000 0.470 213 K N 0.439 120.837 120.400 -0.003 0.000 2.391 213 K HA 0.509 4.829 4.320 0.001 0.000 0.197 213 K C 0.790 177.283 176.600 -0.178 0.000 1.087 213 K CA 0.154 56.446 56.287 0.009 0.000 1.012 213 K CB 0.688 33.167 32.500 -0.035 0.000 0.925 213 K HN 0.952 nan 8.250 nan 0.000 0.547 214 G N 1.284 109.709 108.800 -0.625 0.000 3.363 214 G HA2 -0.027 3.933 3.960 0.001 0.000 0.685 214 G HA3 -0.027 3.933 3.960 0.001 0.000 0.685 214 G C -1.032 173.469 174.900 -0.666 0.000 1.199 214 G CA -0.544 43.709 45.100 -1.411 0.000 0.946 214 G HN 0.376 nan 8.290 nan 0.000 0.558 215 Y N 0.619 120.514 120.300 -0.674 0.000 2.669 215 Y HA 0.883 5.434 4.550 0.001 0.000 0.335 215 Y C -0.101 175.617 175.900 -0.304 0.000 1.116 215 Y CA -0.993 56.872 58.100 -0.391 0.000 1.081 215 Y CB 1.258 39.528 38.460 -0.316 0.000 1.297 215 Y HN 0.954 nan 8.280 nan 0.000 0.484 216 N N -0.704 117.989 118.700 -0.012 0.000 3.379 216 N HA 0.284 5.024 4.740 0.001 0.000 0.350 216 N C 0.188 175.663 175.510 -0.059 0.000 1.553 216 N CA -0.773 52.226 53.050 -0.085 0.000 0.712 216 N CB 0.359 38.783 38.487 -0.104 0.000 1.880 216 N HN 0.538 nan 8.380 nan 0.000 0.648 217 K N -0.124 120.164 120.400 -0.187 0.000 2.173 217 K HA -0.103 4.217 4.320 0.001 0.000 0.207 217 K C 1.731 178.161 176.600 -0.283 0.000 1.046 217 K CA 1.719 57.751 56.287 -0.425 0.000 0.929 217 K CB -1.124 30.952 32.500 -0.708 0.000 0.720 217 K HN 0.666 nan 8.250 nan 0.000 0.453 218 A N 1.552 124.351 122.820 -0.035 0.000 2.024 218 A HA -0.137 4.183 4.320 0.001 0.000 0.220 218 A C 2.387 180.065 177.584 0.157 0.000 1.164 218 A CA 1.787 53.928 52.037 0.174 0.000 0.643 218 A CB -0.809 18.287 19.000 0.161 0.000 0.806 218 A HN 0.213 nan 8.150 nan 0.000 0.451 219 V N -2.402 117.527 119.914 0.025 0.000 2.626 219 V HA -0.183 3.937 4.120 0.001 0.000 0.252 219 V C 1.653 177.780 176.094 0.056 0.000 1.067 219 V CA 2.313 64.614 62.300 0.001 0.000 1.081 219 V CB -0.724 30.992 31.823 -0.179 0.000 0.686 219 V HN 0.366 nan 8.190 nan 0.000 0.468 220 D N -0.016 120.307 120.400 -0.128 0.000 2.149 220 D HA -0.099 4.541 4.640 0.001 0.000 0.201 220 D C 1.812 178.051 176.300 -0.101 0.000 0.972 220 D CA 1.676 55.460 54.000 -0.361 0.000 0.835 220 D CB -0.281 39.870 40.800 -1.083 0.000 0.966 220 D HN 0.731 nan 8.370 nan 0.000 0.476 221 W N 0.467 121.891 121.300 0.207 0.000 2.418 221 W HA -0.067 4.593 4.660 0.001 0.000 0.292 221 W C 2.378 179.097 176.519 0.334 0.000 1.213 221 W CA -0.280 57.254 57.345 0.315 0.000 1.283 221 W CB -0.406 29.214 29.460 0.267 0.000 1.119 221 W HN 0.061 nan 8.180 nan 0.000 0.542 222 W N 1.577 123.085 121.300 0.346 0.000 2.335 222 W HA -0.275 4.386 4.660 0.001 0.000 0.311 222 W C 2.074 178.756 176.519 0.271 0.000 1.213 222 W CA 2.628 60.122 57.345 0.249 0.000 1.274 222 W CB -0.940 28.602 29.460 0.136 0.000 1.148 222 W HN -0.084 nan 8.180 nan 0.000 0.498 223 A N 0.951 124.102 122.820 0.552 0.000 1.940 223 A HA -0.230 4.091 4.320 0.001 0.000 0.219 223 A C 1.995 179.874 177.584 0.492 0.000 1.176 223 A CA 1.823 54.189 52.037 0.548 0.000 0.631 223 A CB -1.189 18.140 19.000 0.548 0.000 0.814 223 A HN 0.370 nan 8.150 nan 0.000 0.446 224 L N 0.176 121.701 121.223 0.503 0.000 2.042 224 L HA -0.072 4.268 4.340 0.001 0.000 0.210 224 L C 2.388 179.450 176.870 0.320 0.000 1.076 224 L CA 2.354 57.480 54.840 0.477 0.000 0.749 224 L CB -1.043 41.395 42.059 0.632 0.000 0.893 224 L HN 0.303 nan 8.230 nan 0.000 0.432 225 G N -1.112 107.808 108.800 0.201 0.000 2.446 225 G HA2 -0.218 3.742 3.960 0.001 0.000 0.217 225 G HA3 -0.218 3.742 3.960 0.001 0.000 0.217 225 G C 1.501 176.401 174.900 -0.001 0.000 1.168 225 G CA 1.178 46.297 45.100 0.031 0.000 0.771 225 G HN 0.353 nan 8.290 nan 0.000 0.551 226 V N 0.717 120.587 119.914 -0.074 0.000 2.343 226 V HA -0.124 3.997 4.120 0.001 0.000 0.247 226 V C 2.660 178.797 176.094 0.073 0.000 1.051 226 V CA 1.583 63.786 62.300 -0.162 0.000 1.036 226 V CB -0.518 31.056 31.823 -0.416 0.000 0.654 226 V HN 0.345 nan 8.190 nan 0.000 0.451 227 L N -0.016 121.425 121.223 0.363 0.000 2.017 227 L HA -0.117 4.223 4.340 0.001 0.000 0.208 227 L C 2.210 179.259 176.870 0.299 0.000 1.073 227 L CA 1.919 57.037 54.840 0.463 0.000 0.745 227 L CB -0.426 41.902 42.059 0.448 0.000 0.894 227 L HN 0.190 nan 8.230 nan 0.000 0.432 228 I N -1.651 119.061 120.570 0.236 0.000 2.286 228 I HA -0.324 3.846 4.170 0.001 0.000 0.248 228 I C 2.347 178.522 176.117 0.098 0.000 1.115 228 I CA 1.456 62.840 61.300 0.140 0.000 1.392 228 I CB -0.396 37.613 38.000 0.015 0.000 1.065 228 I HN 0.366 nan 8.210 nan 0.000 0.418 229 Y N 1.640 121.961 120.300 0.034 0.000 2.114 229 Y HA -0.307 4.243 4.550 0.001 0.000 0.284 229 Y C 2.596 178.544 175.900 0.079 0.000 1.143 229 Y CA 2.143 60.322 58.100 0.131 0.000 1.135 229 Y CB -0.282 38.194 38.460 0.026 0.000 0.980 229 Y HN 0.159 nan 8.280 nan 0.000 0.499 230 E N -0.412 119.967 120.200 0.299 0.000 2.110 230 E HA -0.227 4.123 4.350 0.001 0.000 0.193 230 E C 2.195 178.797 176.600 0.003 0.000 0.988 230 E CA 1.477 57.968 56.400 0.152 0.000 0.804 230 E CB -0.201 29.624 29.700 0.209 0.000 0.745 230 E HN 0.531 nan 8.360 nan 0.000 0.458 231 M N -0.029 119.601 119.600 0.049 0.000 2.117 231 M HA -0.162 4.318 4.480 0.001 0.000 0.262 231 M C 2.361 178.612 176.300 -0.081 0.000 1.065 231 M CA 1.667 56.946 55.300 -0.034 0.000 1.114 231 M CB -0.111 32.632 32.600 0.238 0.000 1.361 231 M HN 0.231 nan 8.290 nan 0.000 0.408 232 A N -0.610 122.202 122.820 -0.015 0.000 1.984 232 A HA 0.250 4.571 4.320 0.001 0.000 0.214 232 A C 2.184 179.860 177.584 0.153 0.000 1.173 232 A CA 1.263 53.292 52.037 -0.014 0.000 0.673 232 A CB -0.428 18.373 19.000 -0.332 0.000 0.830 232 A HN 0.462 nan 8.150 nan 0.000 0.453 233 A N -2.088 120.742 122.820 0.017 0.000 1.997 233 A HA 0.425 4.746 4.320 0.001 0.000 0.212 233 A C 1.929 179.292 177.584 -0.369 0.000 1.178 233 A CA 1.375 53.242 52.037 -0.283 0.000 0.698 233 A CB -0.505 17.863 19.000 -1.054 0.000 0.842 233 A HN 1.746 nan 8.150 nan 0.000 0.458 234 G N -2.389 106.239 108.800 -0.288 0.000 2.175 234 G HA2 -0.242 3.718 3.960 0.001 0.000 0.244 234 G HA3 -0.242 3.718 3.960 0.001 0.000 0.244 234 G C 0.077 174.945 174.900 -0.053 0.000 0.982 234 G CA 0.686 45.677 45.100 -0.182 0.000 0.641 234 G HN 1.574 nan 8.290 nan 0.000 0.527 235 Y N -1.753 118.552 120.300 0.008 0.000 2.597 235 Y HA 0.824 5.375 4.550 0.001 0.000 0.340 235 Y C -2.909 173.089 175.900 0.164 0.000 1.097 235 Y CA -2.856 55.238 58.100 -0.011 0.000 1.037 235 Y CB 0.810 39.194 38.460 -0.127 0.000 1.305 235 Y HN 0.081 nan 8.280 nan 0.000 0.463 236 P HA 0.246 nan 4.420 nan 0.000 0.278 236 P C -2.333 174.985 177.300 0.030 0.000 1.258 236 P CA -1.967 61.226 63.100 0.155 0.000 0.811 236 P CB 1.641 33.404 31.700 0.104 0.000 1.063 237 P HA -0.016 nan 4.420 nan 0.000 0.221 237 P C -0.246 176.393 177.300 -1.103 0.000 1.150 237 P CA 1.322 63.560 63.100 -1.437 0.000 0.800 237 P CB 0.032 30.438 31.700 -2.156 0.000 0.787 238 F N 1.177 121.029 119.950 -0.163 0.000 2.496 238 F HA 0.471 4.998 4.527 0.001 0.000 0.341 238 F C 0.032 175.851 175.800 0.032 0.000 1.134 238 F CA -1.353 56.570 58.000 -0.128 0.000 0.968 238 F CB 1.009 39.965 39.000 -0.074 0.000 1.205 238 F HN -0.199 nan 8.300 nan 0.000 0.436 239 F N 0.920 120.904 119.950 0.057 0.000 2.645 239 F HA 1.007 5.534 4.527 0.001 0.000 0.310 239 F C -0.879 174.918 175.800 -0.004 0.000 1.102 239 F CA -1.500 56.517 58.000 0.029 0.000 0.952 239 F CB 1.391 40.408 39.000 0.028 0.000 1.326 239 F HN 0.622 nan 8.300 nan 0.000 0.456 240 A N 1.197 124.135 122.820 0.196 0.000 2.467 240 A HA 0.501 4.822 4.320 0.001 0.000 0.301 240 A C -0.522 177.121 177.584 0.098 0.000 1.126 240 A CA -0.437 51.646 52.037 0.077 0.000 0.632 240 A CB 0.396 19.372 19.000 -0.040 0.000 1.331 240 A HN 0.672 nan 8.150 nan 0.000 0.482 241 D N 0.372 120.800 120.400 0.047 0.000 2.117 241 D HA 0.000 4.641 4.640 0.001 0.000 0.198 241 D C 0.573 176.880 176.300 0.013 0.000 0.982 241 D CA 2.012 56.033 54.000 0.036 0.000 0.828 241 D CB 0.064 40.876 40.800 0.020 0.000 0.967 241 D HN 0.608 nan 8.370 nan 0.000 0.464 242 Q N -0.904 118.885 119.800 -0.019 0.000 2.377 242 Q HA 0.404 4.744 4.340 0.001 0.000 0.271 242 Q C -2.421 173.500 176.000 -0.132 0.000 1.077 242 Q CA -1.948 53.827 55.803 -0.048 0.000 0.820 242 Q CB 2.080 30.797 28.738 -0.035 0.000 1.347 242 Q HN -0.257 nan 8.270 nan 0.000 0.444 243 P HA -0.221 nan 4.420 nan 0.000 0.216 243 P C 0.911 177.709 177.300 -0.837 0.000 1.154 243 P CA 1.388 64.194 63.100 -0.491 0.000 0.865 243 P CB 0.029 31.549 31.700 -0.299 0.000 0.789 244 I N -0.818 119.535 120.570 -0.362 0.000 2.248 244 I HA -0.269 3.902 4.170 0.001 0.000 0.248 244 I C 2.400 178.431 176.117 -0.144 0.000 1.107 244 I CA 1.723 62.941 61.300 -0.136 0.000 1.373 244 I CB -1.290 36.712 38.000 0.003 0.000 1.055 244 I HN 0.006 nan 8.210 nan 0.000 0.418 245 Q N 0.100 119.806 119.800 -0.156 0.000 2.230 245 Q HA -0.019 4.321 4.340 0.001 0.000 0.202 245 Q C 2.397 178.319 176.000 -0.131 0.000 0.963 245 Q CA 1.055 56.794 55.803 -0.107 0.000 0.866 245 Q CB -0.065 28.625 28.738 -0.080 0.000 0.931 245 Q HN 0.552 nan 8.270 nan 0.000 0.452 246 I N -0.252 120.182 120.570 -0.226 0.000 2.315 246 I HA -0.253 3.917 4.170 0.001 0.000 0.248 246 I C 1.556 177.600 176.117 -0.123 0.000 1.117 246 I CA 1.039 62.234 61.300 -0.175 0.000 1.404 246 I CB -0.228 37.652 38.000 -0.201 0.000 1.071 246 I HN 0.197 nan 8.210 nan 0.000 0.419 247 Y N 1.254 121.518 120.300 -0.060 0.000 2.242 247 Y HA -0.159 4.391 4.550 0.001 0.000 0.291 247 Y C 2.488 178.308 175.900 -0.133 0.000 1.137 247 Y CA 0.539 58.571 58.100 -0.113 0.000 1.181 247 Y CB -1.025 37.380 38.460 -0.091 0.000 0.989 247 Y HN 0.218 nan 8.280 nan 0.000 0.527 248 E N 0.415 120.639 120.200 0.041 0.000 2.058 248 E HA -0.221 4.129 4.350 0.001 0.000 0.194 248 E C 2.057 178.625 176.600 -0.052 0.000 0.997 248 E CA 1.488 57.880 56.400 -0.013 0.000 0.801 248 E CB -0.159 29.530 29.700 -0.019 0.000 0.746 248 E HN 0.461 nan 8.360 nan 0.000 0.450 249 K N 0.412 120.776 120.400 -0.060 0.000 2.057 249 K HA -0.107 4.213 4.320 0.001 0.000 0.206 249 K C 2.189 178.656 176.600 -0.221 0.000 1.050 249 K CA 0.965 57.223 56.287 -0.047 0.000 0.935 249 K CB -0.112 32.422 32.500 0.057 0.000 0.715 249 K HN 0.104 nan 8.250 nan 0.000 0.439 250 I N 1.011 121.320 120.570 -0.434 0.000 2.163 250 I HA -0.271 3.899 4.170 0.001 0.000 0.243 250 I C 2.301 178.175 176.117 -0.405 0.000 1.085 250 I CA 1.283 62.118 61.300 -0.774 0.000 1.347 250 I CB -0.390 37.307 38.000 -0.504 0.000 1.044 250 I HN 0.038 nan 8.210 nan 0.000 0.408 251 V N -1.696 118.069 119.914 -0.249 0.000 2.809 251 V HA -0.122 3.999 4.120 0.001 0.000 0.256 251 V C 2.463 178.495 176.094 -0.104 0.000 1.080 251 V CA 1.517 63.709 62.300 -0.181 0.000 1.102 251 V CB -0.848 30.889 31.823 -0.143 0.000 0.705 251 V HN 0.524 nan 8.190 nan 0.000 0.475 252 S N 1.154 116.805 115.700 -0.081 0.000 2.419 252 S HA 0.115 4.585 4.470 0.001 0.000 0.233 252 S C 1.907 176.507 174.600 0.000 0.000 1.016 252 S CA 1.283 59.464 58.200 -0.033 0.000 0.974 252 S CB -0.788 62.399 63.200 -0.021 0.000 0.786 252 S HN 2.034 nan 8.310 nan 0.000 0.492 253 G N 0.817 109.633 108.800 0.028 0.000 2.147 253 G HA2 -0.227 3.733 3.960 0.001 0.000 0.244 253 G HA3 -0.227 3.733 3.960 0.001 0.000 0.244 253 G C -0.238 174.710 174.900 0.080 0.000 1.005 253 G CA 0.270 45.417 45.100 0.079 0.000 0.713 253 G HN 0.637 nan 8.290 nan 0.000 0.515 254 K N -0.017 120.436 120.400 0.088 0.000 2.358 254 K HA 0.628 4.949 4.320 0.001 0.000 0.260 254 K C -0.528 176.102 176.600 0.050 0.000 0.956 254 K CA -0.771 55.543 56.287 0.045 0.000 0.834 254 K CB 2.878 35.385 32.500 0.012 0.000 1.102 254 K HN 0.080 nan 8.250 nan 0.000 0.431 255 V N 3.183 123.030 119.914 -0.113 0.000 2.638 255 V HA 0.437 4.557 4.120 0.001 0.000 0.306 255 V C -0.285 175.477 176.094 -0.553 0.000 1.052 255 V CA -1.020 61.040 62.300 -0.400 0.000 0.885 255 V CB 1.901 33.376 31.823 -0.580 0.000 0.999 255 V HN 0.672 nan 8.190 nan 0.000 0.424 256 R N 2.905 123.082 120.500 -0.538 0.000 2.393 256 R HA 0.635 4.975 4.340 0.001 0.000 0.310 256 R C -1.533 174.496 176.300 -0.451 0.000 0.968 256 R CA -0.405 55.454 56.100 -0.402 0.000 0.867 256 R CB 1.806 31.982 30.300 -0.207 0.000 1.124 256 R HN 0.536 nan 8.270 nan 0.000 0.450 257 F N 2.635 122.522 119.950 -0.106 0.000 2.450 257 F HA 0.395 4.922 4.527 0.001 0.000 0.332 257 F C -1.553 173.967 175.800 -0.466 0.000 1.093 257 F CA -2.706 55.089 58.000 -0.342 0.000 1.003 257 F CB 0.692 39.516 39.000 -0.294 0.000 1.151 257 F HN 0.283 nan 8.300 nan 0.000 0.474 258 P HA 0.077 nan 4.420 nan 0.000 0.269 258 P C 0.470 177.520 177.300 -0.416 0.000 1.209 258 P CA -0.040 62.725 63.100 -0.557 0.000 0.776 258 P CB 0.630 31.747 31.700 -0.972 0.000 0.876 259 S N 1.011 116.592 115.700 -0.198 0.000 2.442 259 S HA -0.224 4.247 4.470 0.001 0.000 0.236 259 S C 1.491 176.080 174.600 -0.018 0.000 1.007 259 S CA 1.395 59.554 58.200 -0.069 0.000 0.965 259 S CB -1.287 61.911 63.200 -0.003 0.000 0.773 259 S HN 0.720 nan 8.310 nan 0.000 0.504 260 H N -0.548 118.568 119.070 0.078 0.000 2.547 260 H HA 0.337 4.894 4.556 0.001 0.000 0.272 260 H C 0.042 175.483 175.328 0.188 0.000 0.989 260 H CA -0.494 55.620 56.048 0.109 0.000 1.214 260 H CB -0.722 29.096 29.762 0.094 0.000 1.389 260 H HN 0.259 nan 8.280 nan 0.000 0.577 261 F N 3.077 122.849 119.950 -0.298 0.000 2.578 261 F HA 0.081 4.609 4.527 0.001 0.000 0.376 261 F C 1.097 176.822 175.800 -0.125 0.000 1.085 261 F CA -0.403 57.475 58.000 -0.203 0.000 1.260 261 F CB 0.246 39.043 39.000 -0.339 0.000 1.095 261 F HN 0.328 nan 8.300 nan 0.000 0.573 262 S N 1.645 117.345 115.700 0.001 0.000 2.589 262 S HA 0.099 4.569 4.470 0.001 0.000 0.265 262 S C 1.234 175.802 174.600 -0.053 0.000 1.342 262 S CA -0.297 57.903 58.200 0.000 0.000 1.005 262 S CB 0.998 64.222 63.200 0.040 0.000 0.909 262 S HN 0.564 nan 8.310 nan 0.000 0.555 263 S N 1.138 116.821 115.700 -0.028 0.000 2.370 263 S HA -0.127 4.343 4.470 0.001 0.000 0.226 263 S C 1.397 175.965 174.600 -0.053 0.000 1.033 263 S CA 1.464 59.635 58.200 -0.049 0.000 1.011 263 S CB -0.645 62.546 63.200 -0.015 0.000 0.852 263 S HN 0.793 nan 8.310 nan 0.000 0.457 264 D N 1.031 121.444 120.400 0.022 0.000 2.117 264 D HA -0.048 4.592 4.640 0.001 0.000 0.197 264 D C 1.909 178.176 176.300 -0.056 0.000 0.987 264 D CA 0.595 54.669 54.000 0.124 0.000 0.829 264 D CB -0.380 40.578 40.800 0.262 0.000 0.961 264 D HN 0.205 nan 8.370 nan 0.000 0.460 265 L N 1.455 122.500 121.223 -0.297 0.000 2.046 265 L HA -0.126 4.214 4.340 0.001 0.000 0.208 265 L C 1.969 178.450 176.870 -0.647 0.000 1.077 265 L CA 1.730 56.066 54.840 -0.839 0.000 0.747 265 L CB -0.333 41.176 42.059 -0.917 0.000 0.896 265 L HN -0.150 nan 8.230 nan 0.000 0.432 266 K N -0.625 119.451 120.400 -0.540 0.000 2.063 266 K HA -0.243 4.077 4.320 0.001 0.000 0.208 266 K C 1.858 178.121 176.600 -0.561 0.000 1.048 266 K CA 1.879 57.657 56.287 -0.848 0.000 0.928 266 K CB -0.289 31.763 32.500 -0.746 0.000 0.713 266 K HN 0.461 nan 8.250 nan 0.000 0.442 267 D N 0.629 120.846 120.400 -0.304 0.000 2.097 267 D HA -0.156 4.484 4.640 0.001 0.000 0.197 267 D C 1.875 178.022 176.300 -0.254 0.000 0.984 267 D CA 0.572 54.483 54.000 -0.149 0.000 0.826 267 D CB 0.067 40.902 40.800 0.058 0.000 0.973 267 D HN -0.032 nan 8.370 nan 0.000 0.460 268 L N 0.298 121.241 121.223 -0.468 0.000 2.012 268 L HA -0.115 4.226 4.340 0.001 0.000 0.210 268 L C 2.033 178.658 176.870 -0.409 0.000 1.073 268 L CA 1.621 56.034 54.840 -0.712 0.000 0.748 268 L CB -0.533 41.030 42.059 -0.827 0.000 0.891 268 L HN 0.218 nan 8.230 nan 0.000 0.431 269 L N -1.220 119.811 121.223 -0.321 0.000 2.141 269 L HA -0.145 4.195 4.340 0.001 0.000 0.209 269 L C 2.716 179.586 176.870 0.001 0.000 1.094 269 L CA 0.934 55.714 54.840 -0.101 0.000 0.763 269 L CB -0.511 41.607 42.059 0.099 0.000 0.908 269 L HN 0.206 nan 8.230 nan 0.000 0.437 270 R N 0.235 120.738 120.500 0.005 0.000 2.096 270 R HA -0.152 4.189 4.340 0.001 0.000 0.235 270 R C 1.899 178.163 176.300 -0.059 0.000 1.127 270 R CA 1.792 57.924 56.100 0.054 0.000 0.968 270 R CB -0.358 29.971 30.300 0.048 0.000 0.861 270 R HN 0.469 nan 8.270 nan 0.000 0.440 271 N N -0.075 118.493 118.700 -0.221 0.000 2.300 271 N HA -0.021 4.719 4.740 0.001 0.000 0.179 271 N C 1.577 177.010 175.510 -0.129 0.000 1.016 271 N CA 0.546 53.393 53.050 -0.338 0.000 0.876 271 N CB 0.168 38.014 38.487 -1.068 0.000 0.979 271 N HN 0.100 nan 8.380 nan 0.000 0.432 272 L N 0.064 121.235 121.223 -0.087 0.000 2.127 272 L HA 0.066 4.407 4.340 0.001 0.000 0.203 272 L C 0.622 177.480 176.870 -0.020 0.000 1.080 272 L CA 0.639 55.511 54.840 0.053 0.000 0.768 272 L CB -0.035 42.063 42.059 0.065 0.000 0.924 272 L HN 0.151 nan 8.230 nan 0.000 0.444 273 L N 0.839 121.945 121.223 -0.195 0.000 2.998 273 L HA 0.118 4.458 4.340 0.001 0.000 0.234 273 L C 0.069 176.935 176.870 -0.007 0.000 1.350 273 L CA -0.279 54.231 54.840 -0.549 0.000 1.202 273 L CB -0.288 41.438 42.059 -0.554 0.000 1.583 273 L HN 0.144 nan 8.230 nan 0.000 0.456 274 Q N -0.071 119.879 119.800 0.250 0.000 2.349 274 Q HA 0.159 4.499 4.340 0.001 0.000 0.254 274 Q C 0.678 176.940 176.000 0.437 0.000 0.980 274 Q CA -0.042 55.936 55.803 0.293 0.000 0.924 274 Q CB 1.618 30.471 28.738 0.192 0.000 1.209 274 Q HN 0.195 nan 8.270 nan 0.000 0.445 275 V N 2.704 122.832 119.914 0.358 0.000 2.343 275 V HA -0.156 3.964 4.120 0.001 0.000 0.247 275 V C 0.697 176.826 176.094 0.059 0.000 1.051 275 V CA 1.828 64.225 62.300 0.162 0.000 1.036 275 V CB -0.424 31.441 31.823 0.070 0.000 0.654 275 V HN 0.817 nan 8.190 nan 0.000 0.451 276 D N 0.065 120.515 120.400 0.083 0.000 2.358 276 D HA 0.038 4.679 4.640 0.001 0.000 0.258 276 D C 0.705 177.053 176.300 0.079 0.000 1.223 276 D CA -0.086 53.947 54.000 0.055 0.000 0.886 276 D CB 1.380 42.213 40.800 0.055 0.000 1.120 276 D HN 0.041 nan 8.370 nan 0.000 0.482 277 L N 4.078 125.330 121.223 0.048 0.000 2.141 277 L HA -0.105 4.235 4.340 0.001 0.000 0.209 277 L C 2.342 179.257 176.870 0.074 0.000 1.094 277 L CA 1.930 56.807 54.840 0.063 0.000 0.763 277 L CB -0.718 41.352 42.059 0.019 0.000 0.908 277 L HN 0.677 nan 8.230 nan 0.000 0.437 278 T N -4.612 109.976 114.554 0.057 0.000 3.113 278 T HA -0.088 4.262 4.350 0.001 0.000 0.263 278 T C 1.496 176.241 174.700 0.076 0.000 1.143 278 T CA 0.982 63.115 62.100 0.054 0.000 1.090 278 T CB -0.212 68.679 68.868 0.038 0.000 0.922 278 T HN 0.343 nan 8.240 nan 0.000 0.521 279 K N -0.074 120.385 120.400 0.100 0.000 2.402 279 K HA 0.283 4.603 4.320 0.001 0.000 0.204 279 K C 0.666 177.374 176.600 0.180 0.000 1.056 279 K CA -0.423 55.940 56.287 0.126 0.000 1.069 279 K CB 0.768 33.330 32.500 0.104 0.000 0.888 279 K HN 0.183 nan 8.250 nan 0.000 0.546 280 R N 1.243 121.856 120.500 0.189 0.000 2.340 280 R HA 0.126 4.466 4.340 0.001 0.000 0.300 280 R C -0.708 175.766 176.300 0.291 0.000 1.069 280 R CA -0.474 55.772 56.100 0.244 0.000 0.984 280 R CB 0.303 30.761 30.300 0.263 0.000 1.003 280 R HN -0.190 nan 8.270 nan 0.000 0.459 281 F N 2.868 122.839 119.950 0.035 0.000 2.607 281 F HA 0.122 4.650 4.527 0.001 0.000 0.374 281 F C 1.709 177.378 175.800 -0.219 0.000 1.104 281 F CA 1.614 59.577 58.000 -0.062 0.000 1.296 281 F CB 0.973 39.948 39.000 -0.042 0.000 1.085 281 F HN 0.898 nan 8.300 nan 0.000 0.584 282 G N 2.905 111.474 108.800 -0.384 0.000 2.268 282 G HA2 -0.367 3.593 3.960 0.001 0.000 0.240 282 G HA3 -0.367 3.593 3.960 0.001 0.000 0.240 282 G C 0.903 175.620 174.900 -0.306 0.000 1.010 282 G CA 0.434 45.021 45.100 -0.855 0.000 0.618 282 G HN 0.659 nan 8.290 nan 0.000 0.516 283 N N 0.002 118.657 118.700 -0.074 0.000 2.200 283 N HA 0.407 5.147 4.740 0.001 0.000 0.224 283 N C 0.921 176.433 175.510 0.003 0.000 1.179 283 N CA -0.100 52.970 53.050 0.032 0.000 0.877 283 N CB 0.100 38.656 38.487 0.115 0.000 1.072 283 N HN 0.512 nan 8.380 nan 0.000 0.519 284 L N -0.267 120.928 121.223 -0.047 0.000 2.569 284 L HA 0.257 4.598 4.340 0.001 0.000 0.247 284 L C 1.935 178.764 176.870 -0.067 0.000 1.135 284 L CA -0.614 54.200 54.840 -0.043 0.000 0.812 284 L CB 0.318 42.344 42.059 -0.054 0.000 1.431 284 L HN -0.014 nan 8.230 nan 0.000 0.499 285 K N -1.188 119.179 120.400 -0.056 0.000 2.097 285 K HA -0.092 4.229 4.320 0.001 0.000 0.205 285 K C 1.070 177.625 176.600 -0.075 0.000 1.050 285 K CA 1.884 58.141 56.287 -0.051 0.000 0.938 285 K CB -1.183 31.296 32.500 -0.035 0.000 0.718 285 K HN 0.732 nan 8.250 nan 0.000 0.442 286 N N 0.383 119.016 118.700 -0.112 0.000 2.494 286 N HA 0.227 4.967 4.740 0.001 0.000 0.182 286 N C 1.182 176.589 175.510 -0.172 0.000 1.076 286 N CA 0.455 53.423 53.050 -0.137 0.000 0.908 286 N CB 0.235 38.624 38.487 -0.163 0.000 0.967 286 N HN 0.705 nan 8.380 nan 0.000 0.449 287 G N 0.737 109.425 108.800 -0.186 0.000 2.556 287 G HA2 -0.385 3.576 3.960 0.001 0.000 0.283 287 G HA3 -0.385 3.576 3.960 0.001 0.000 0.283 287 G C 0.805 175.507 174.900 -0.331 0.000 1.177 287 G CA 0.179 45.161 45.100 -0.195 0.000 0.978 287 G HN 0.168 nan 8.290 nan 0.000 0.554 288 V N 1.818 121.559 119.914 -0.288 0.000 2.759 288 V HA -0.084 4.036 4.120 0.001 0.000 0.256 288 V C 2.535 178.396 176.094 -0.389 0.000 1.080 288 V CA 2.772 64.827 62.300 -0.409 0.000 1.101 288 V CB -0.644 31.064 31.823 -0.191 0.000 0.698 288 V HN 0.620 nan 8.190 nan 0.000 0.477 289 N N 0.519 119.035 118.700 -0.307 0.000 2.381 289 N HA -0.127 4.613 4.740 0.001 0.000 0.182 289 N C 1.401 176.753 175.510 -0.262 0.000 1.025 289 N CA 1.432 54.320 53.050 -0.270 0.000 0.888 289 N CB -0.346 38.024 38.487 -0.196 0.000 0.965 289 N HN 0.542 nan 8.380 nan 0.000 0.438 290 D N 0.793 120.955 120.400 -0.396 0.000 2.144 290 D HA -0.068 4.572 4.640 0.001 0.000 0.199 290 D C 2.037 178.126 176.300 -0.351 0.000 0.984 290 D CA 0.617 54.248 54.000 -0.615 0.000 0.834 290 D CB -0.020 40.012 40.800 -1.279 0.000 0.955 290 D HN 0.337 nan 8.370 nan 0.000 0.465 291 I N 0.648 121.071 120.570 -0.246 0.000 2.193 291 I HA -0.185 3.986 4.170 0.001 0.000 0.240 291 I C 2.301 178.509 176.117 0.152 0.000 1.084 291 I CA 0.874 62.224 61.300 0.084 0.000 1.365 291 I CB -0.106 37.820 38.000 -0.124 0.000 1.064 291 I HN -0.145 nan 8.210 nan 0.000 0.410 292 K N 0.772 121.081 120.400 -0.151 0.000 2.103 292 K HA -0.129 4.191 4.320 0.001 0.000 0.207 292 K C 1.391 178.139 176.600 0.247 0.000 1.048 292 K CA 1.270 57.456 56.287 -0.168 0.000 0.930 292 K CB -0.199 31.860 32.500 -0.734 0.000 0.716 292 K HN 0.287 nan 8.250 nan 0.000 0.444 293 N N 0.149 118.943 118.700 0.157 0.000 2.398 293 N HA -0.075 4.665 4.740 0.001 0.000 0.188 293 N C 0.146 175.829 175.510 0.289 0.000 1.122 293 N CA 0.270 53.438 53.050 0.197 0.000 0.866 293 N CB -0.055 38.474 38.487 0.070 0.000 0.970 293 N HN 0.241 nan 8.380 nan 0.000 0.462 294 H N 1.536 120.821 119.070 0.359 0.000 2.790 294 H HA 0.062 4.619 4.556 0.001 0.000 0.358 294 H C 0.744 176.286 175.328 0.356 0.000 1.103 294 H CA 0.625 56.912 56.048 0.399 0.000 1.426 294 H CB 1.204 31.284 29.762 0.529 0.000 1.424 294 H HN -0.129 nan 8.280 nan 0.000 0.599 295 K N 2.919 123.308 120.400 -0.019 0.000 2.113 295 K HA -0.215 4.105 4.320 0.001 0.000 0.208 295 K C 1.914 178.670 176.600 0.260 0.000 1.047 295 K CA 1.823 58.165 56.287 0.092 0.000 0.928 295 K CB -0.187 32.286 32.500 -0.046 0.000 0.716 295 K HN 0.596 nan 8.250 nan 0.000 0.446 296 W N 0.020 121.478 121.300 0.263 0.000 2.350 296 W HA -0.131 4.529 4.660 0.001 0.000 0.289 296 W C 0.705 177.113 176.519 -0.185 0.000 1.215 296 W CA 1.250 58.575 57.345 -0.034 0.000 1.236 296 W CB -0.029 29.316 29.460 -0.193 0.000 1.130 296 W HN -0.041 nan 8.180 nan 0.000 0.541 297 F N -0.063 120.035 119.950 0.247 0.000 2.645 297 F HA 0.286 4.813 4.527 0.001 0.000 0.300 297 F C 2.024 177.832 175.800 0.013 0.000 1.115 297 F CA 0.405 58.440 58.000 0.058 0.000 1.355 297 F CB -0.991 38.223 39.000 0.357 0.000 1.026 297 F HN -0.077 nan 8.300 nan 0.000 0.536 298 A N 0.021 122.922 122.820 0.134 0.000 1.940 298 A HA -0.213 4.107 4.320 0.001 0.000 0.219 298 A C 2.293 179.880 177.584 0.004 0.000 1.176 298 A CA 2.318 54.406 52.037 0.086 0.000 0.631 298 A CB -1.127 17.900 19.000 0.045 0.000 0.814 298 A HN 0.378 nan 8.150 nan 0.000 0.446 299 T N -3.541 110.962 114.554 -0.084 0.000 3.100 299 T HA 0.113 4.464 4.350 0.001 0.000 0.253 299 T C 0.604 175.208 174.700 -0.160 0.000 1.118 299 T CA 0.713 62.741 62.100 -0.121 0.000 1.058 299 T CB -0.505 68.264 68.868 -0.165 0.000 0.953 299 T HN 0.192 nan 8.240 nan 0.000 0.515 300 T N 3.655 118.083 114.554 -0.209 0.000 2.779 300 T HA 0.181 4.532 4.350 0.001 0.000 0.296 300 T C -0.374 174.080 174.700 -0.409 0.000 0.938 300 T CA -0.360 61.501 62.100 -0.399 0.000 1.119 300 T CB 0.773 69.221 68.868 -0.700 0.000 0.891 300 T HN 0.213 nan 8.240 nan 0.000 0.526 301 D N 2.578 122.818 120.400 -0.267 0.000 2.422 301 D HA 0.107 4.748 4.640 0.001 0.000 0.227 301 D C 0.325 176.572 176.300 -0.089 0.000 1.190 301 D CA -0.631 53.300 54.000 -0.115 0.000 0.905 301 D CB 0.315 41.096 40.800 -0.031 0.000 1.034 301 D HN 0.609 nan 8.370 nan 0.000 0.507 302 W N 2.823 124.155 121.300 0.053 0.000 2.363 302 W HA -0.107 4.553 4.660 0.001 0.000 0.296 302 W C 2.024 178.596 176.519 0.088 0.000 1.212 302 W CA -0.017 57.362 57.345 0.058 0.000 1.260 302 W CB -0.165 29.307 29.460 0.020 0.000 1.131 302 W HN 0.429 nan 8.180 nan 0.000 0.530 303 I N 0.291 121.026 120.570 0.275 0.000 2.353 303 I HA -0.210 3.960 4.170 0.001 0.000 0.248 303 I C 2.553 178.786 176.117 0.195 0.000 1.119 303 I CA 1.607 63.024 61.300 0.196 0.000 1.417 303 I CB -1.139 36.931 38.000 0.117 0.000 1.078 303 I HN -0.041 nan 8.210 nan 0.000 0.421 304 A N 0.460 123.366 122.820 0.143 0.000 1.933 304 A HA -0.138 4.182 4.320 0.001 0.000 0.218 304 A C 2.370 180.054 177.584 0.166 0.000 1.175 304 A CA 1.432 53.539 52.037 0.117 0.000 0.628 304 A CB -0.793 18.251 19.000 0.074 0.000 0.814 304 A HN 0.377 nan 8.150 nan 0.000 0.444 305 I N -2.002 118.687 120.570 0.199 0.000 2.202 305 I HA -0.248 3.922 4.170 0.001 0.000 0.242 305 I C 2.479 178.844 176.117 0.414 0.000 1.091 305 I CA 1.810 63.279 61.300 0.282 0.000 1.368 305 I CB -0.471 37.610 38.000 0.135 0.000 1.058 305 I HN 0.581 nan 8.210 nan 0.000 0.410 306 Y N 1.877 122.338 120.300 0.267 0.000 2.165 306 Y HA -0.305 4.245 4.550 0.001 0.000 0.286 306 Y C 2.502 178.366 175.900 -0.061 0.000 1.155 306 Y CA 1.729 59.905 58.100 0.126 0.000 1.164 306 Y CB -0.224 38.218 38.460 -0.030 0.000 0.978 306 Y HN 0.184 nan 8.280 nan 0.000 0.513 307 Q N 0.250 120.020 119.800 -0.050 0.000 2.488 307 Q HA -0.020 4.320 4.340 0.001 0.000 0.211 307 Q C 0.066 175.938 176.000 -0.214 0.000 0.967 307 Q CA 0.652 56.348 55.803 -0.178 0.000 0.926 307 Q CB 0.076 28.812 28.738 -0.003 0.000 0.992 307 Q HN 0.445 nan 8.270 nan 0.000 0.506 308 R N -0.577 119.823 120.500 -0.166 0.000 3.531 308 R HA -0.203 4.137 4.340 0.001 0.000 0.280 308 R C 0.202 176.436 176.300 -0.109 0.000 1.130 308 R CA 0.641 56.532 56.100 -0.348 0.000 0.757 308 R CB -1.393 28.514 30.300 -0.655 0.000 1.218 308 R HN 0.179 nan 8.270 nan 0.000 0.454 309 K N 0.031 120.458 120.400 0.044 0.000 2.367 309 K HA 0.142 4.462 4.320 0.001 0.000 0.194 309 K C 0.438 177.102 176.600 0.108 0.000 1.027 309 K CA 0.216 56.533 56.287 0.051 0.000 1.075 309 K CB 0.880 33.396 32.500 0.027 0.000 0.845 309 K HN -0.054 nan 8.250 nan 0.000 0.529 310 V N 2.577 122.627 119.914 0.226 0.000 2.530 310 V HA -0.005 4.116 4.120 0.001 0.000 0.282 310 V C 0.241 176.428 176.094 0.155 0.000 1.048 310 V CA -0.286 62.124 62.300 0.184 0.000 0.997 310 V CB 1.388 33.354 31.823 0.239 0.000 0.987 310 V HN 0.072 nan 8.190 nan 0.000 0.477 311 E N 2.817 122.997 120.200 -0.033 0.000 2.366 311 E HA 0.411 4.761 4.350 0.001 0.000 0.266 311 E C 0.464 176.819 176.600 -0.408 0.000 1.015 311 E CA -0.103 56.217 56.400 -0.135 0.000 0.906 311 E CB 1.231 30.841 29.700 -0.149 0.000 0.979 311 E HN 0.959 nan 8.360 nan 0.000 0.443 312 A N 5.204 127.748 122.820 -0.459 0.000 2.425 312 A HA 0.353 4.673 4.320 0.001 0.000 0.249 312 A C -0.892 176.229 177.584 -0.772 0.000 1.084 312 A CA -1.011 50.464 52.037 -0.936 0.000 0.781 312 A CB 0.100 18.796 19.000 -0.508 0.000 1.019 312 A HN 0.602 nan 8.150 nan 0.000 0.490 313 P HA 0.048 nan 4.420 nan 0.000 0.231 313 P C -0.195 176.800 177.300 -0.509 0.000 1.168 313 P CA 0.943 63.588 63.100 -0.759 0.000 0.779 313 P CB 0.061 31.121 31.700 -1.068 0.000 0.844 314 F N 0.261 119.857 119.950 -0.590 0.000 2.607 314 F HA 0.508 5.036 4.527 0.001 0.000 0.322 314 F C -1.656 174.022 175.800 -0.202 0.000 1.176 314 F CA -1.356 56.439 58.000 -0.341 0.000 0.977 314 F CB 1.260 40.095 39.000 -0.275 0.000 1.242 314 F HN -0.433 nan 8.300 nan 0.000 0.465 315 I N 8.287 128.402 120.570 -0.758 0.000 2.355 315 I HA 0.405 4.575 4.170 0.001 0.000 0.288 315 I C -2.021 173.520 176.117 -0.959 0.000 0.999 315 I CA -2.463 58.403 61.300 -0.723 0.000 1.163 315 I CB 1.335 39.135 38.000 -0.334 0.000 1.316 315 I HN 0.371 nan 8.210 nan 0.000 0.454 316 P HA 0.069 nan 4.420 nan 0.000 0.269 316 P C -0.612 176.602 177.300 -0.143 0.000 1.215 316 P CA -0.521 62.257 63.100 -0.537 0.000 0.780 316 P CB 0.631 32.161 31.700 -0.283 0.000 0.898 317 K N 2.026 122.434 120.400 0.014 0.000 2.402 317 K HA 0.107 4.427 4.320 0.001 0.000 0.285 317 K C -0.167 176.504 176.600 0.119 0.000 1.054 317 K CA 0.046 56.376 56.287 0.072 0.000 1.001 317 K CB -0.450 32.103 32.500 0.087 0.000 0.946 317 K HN 0.484 nan 8.250 nan 0.000 0.473 318 F N 3.673 123.611 119.950 -0.020 0.000 2.444 318 F HA 0.062 4.589 4.527 0.001 0.000 0.360 318 F C 0.766 176.574 175.800 0.013 0.000 1.106 318 F CA 0.164 58.160 58.000 -0.007 0.000 1.170 318 F CB 0.452 39.441 39.000 -0.020 0.000 1.113 318 F HN 0.376 nan 8.300 nan 0.000 0.521 319 K N 4.974 125.057 120.400 -0.528 0.000 2.646 319 K HA 0.420 4.740 4.320 0.001 0.000 0.206 319 K C -0.041 176.213 176.600 -0.577 0.000 1.069 319 K CA -0.000 56.043 56.287 -0.406 0.000 1.067 319 K CB 0.703 33.102 32.500 -0.168 0.000 0.807 319 K HN 0.911 nan 8.250 nan 0.000 0.482 320 G N 2.064 110.114 108.800 -1.250 0.000 2.570 320 G HA2 -0.142 3.819 3.960 0.001 0.000 0.686 320 G HA3 -0.142 3.819 3.960 0.001 0.000 0.686 320 G C -2.556 172.027 174.900 -0.528 0.000 1.257 320 G CA -0.965 43.656 45.100 -0.798 0.000 0.846 320 G HN -0.088 nan 8.290 nan 0.000 0.627 321 P HA 0.105 nan 4.420 nan 0.000 0.229 321 P C 1.349 178.540 177.300 -0.182 0.000 1.160 321 P CA 1.762 64.883 63.100 0.036 0.000 0.777 321 P CB 0.199 32.004 31.700 0.175 0.000 0.814 322 G N -0.357 108.155 108.800 -0.480 0.000 3.575 322 G HA2 0.057 4.017 3.960 0.001 0.000 0.273 322 G HA3 0.057 4.017 3.960 0.001 0.000 0.273 322 G C -0.334 174.457 174.900 -0.181 0.000 1.053 322 G CA -0.080 44.608 45.100 -0.687 0.000 0.803 322 G HN 0.207 nan 8.290 nan 0.000 0.528 323 D N 0.172 120.543 120.400 -0.048 0.000 2.345 323 D HA 0.364 5.004 4.640 0.001 0.000 0.247 323 D C 1.228 177.655 176.300 0.211 0.000 1.108 323 D CA 0.246 54.263 54.000 0.028 0.000 0.894 323 D CB 1.145 41.916 40.800 -0.048 0.000 1.203 323 D HN 0.007 nan 8.370 nan 0.000 0.430 324 T N -0.784 113.894 114.554 0.207 0.000 3.393 324 T HA 0.131 4.481 4.350 0.001 0.000 0.298 324 T C 1.165 176.058 174.700 0.321 0.000 1.004 324 T CA 0.144 62.459 62.100 0.358 0.000 0.956 324 T CB -0.464 68.537 68.868 0.222 0.000 1.182 324 T HN 0.261 nan 8.240 nan 0.000 0.497 325 S N 1.434 117.260 115.700 0.209 0.000 2.453 325 S HA -0.014 4.456 4.470 0.001 0.000 0.231 325 S C 1.584 176.251 174.600 0.111 0.000 1.005 325 S CA 0.194 58.476 58.200 0.136 0.000 0.949 325 S CB -0.495 62.756 63.200 0.085 0.000 0.774 325 S HN 0.497 nan 8.310 nan 0.000 0.510 326 N N 0.661 119.419 118.700 0.096 0.000 2.461 326 N HA 0.235 4.976 4.740 0.001 0.000 0.188 326 N C -0.952 174.376 175.510 -0.303 0.000 1.134 326 N CA 0.342 53.327 53.050 -0.109 0.000 0.878 326 N CB -0.033 38.356 38.487 -0.165 0.000 0.972 326 N HN 0.425 nan 8.380 nan 0.000 0.456 327 F N 0.756 120.774 119.950 0.113 0.000 2.508 327 F HA 0.285 4.812 4.527 0.001 0.000 0.325 327 F C 0.911 176.784 175.800 0.122 0.000 1.090 327 F CA -1.143 56.943 58.000 0.143 0.000 0.945 327 F CB 1.190 40.309 39.000 0.198 0.000 1.156 327 F HN -0.250 nan 8.300 nan 0.000 0.463 328 D N 1.350 121.925 120.400 0.291 0.000 2.362 328 D HA 0.009 4.650 4.640 0.001 0.000 0.238 328 D C -0.598 175.757 176.300 0.091 0.000 1.212 328 D CA 0.401 54.465 54.000 0.107 0.000 0.902 328 D CB 0.751 41.530 40.800 -0.034 0.000 1.180 328 D HN 0.469 nan 8.370 nan 0.000 0.445 329 D N 0.058 120.403 120.400 -0.092 0.000 2.175 329 D HA 0.273 4.913 4.640 0.001 0.000 0.248 329 D C -0.671 175.434 176.300 -0.326 0.000 1.047 329 D CA -0.120 53.846 54.000 -0.057 0.000 0.883 329 D CB 0.999 41.790 40.800 -0.014 0.000 1.180 329 D HN 0.224 nan 8.370 nan 0.000 0.438 330 Y N 0.332 120.655 120.300 0.038 0.000 2.499 330 Y HA 0.187 4.738 4.550 0.001 0.000 0.347 330 Y C 0.433 176.343 175.900 0.017 0.000 0.987 330 Y CA -1.072 57.043 58.100 0.024 0.000 1.044 330 Y CB 1.495 39.965 38.460 0.016 0.000 1.245 330 Y HN 0.269 nan 8.280 nan 0.000 0.461 331 E N 1.734 122.030 120.200 0.161 0.000 2.373 331 E HA 0.108 4.458 4.350 0.001 0.000 0.267 331 E C -0.998 175.659 176.600 0.095 0.000 1.032 331 E CA -0.189 56.269 56.400 0.096 0.000 0.889 331 E CB 0.605 30.345 29.700 0.067 0.000 0.984 331 E HN 0.372 nan 8.360 nan 0.000 0.425 332 E N 3.729 123.968 120.200 0.065 0.000 2.046 332 E HA 0.168 4.518 4.350 0.001 0.000 0.279 332 E C -0.868 175.753 176.600 0.035 0.000 0.989 332 E CA -0.218 56.212 56.400 0.049 0.000 0.798 332 E CB 1.165 30.890 29.700 0.043 0.000 1.086 332 E HN 0.509 nan 8.360 nan 0.000 0.399 333 E N 1.981 122.198 120.200 0.028 0.000 2.191 333 E HA 0.146 4.497 4.350 0.001 0.000 0.278 333 E C -0.351 176.259 176.600 0.017 0.000 0.972 333 E CA -0.679 55.733 56.400 0.020 0.000 0.804 333 E CB 1.345 31.055 29.700 0.016 0.000 1.110 333 E HN 0.198 nan 8.360 nan 0.000 0.394 334 E N 2.072 122.283 120.200 0.020 0.000 2.392 334 E HA 0.037 4.387 4.350 0.001 0.000 0.264 334 E C 0.004 176.617 176.600 0.023 0.000 1.024 334 E CA 0.010 56.424 56.400 0.023 0.000 0.903 334 E CB 0.630 30.345 29.700 0.024 0.000 0.963 334 E HN 0.358 nan 8.360 nan 0.000 0.432 335 I N 2.799 123.389 120.570 0.034 0.000 2.347 335 I HA 0.043 4.214 4.170 0.001 0.000 0.294 335 I C 1.040 177.185 176.117 0.048 0.000 1.090 335 I CA 0.158 61.483 61.300 0.042 0.000 1.314 335 I CB -0.529 37.517 38.000 0.078 0.000 1.423 335 I HN 0.333 nan 8.210 nan 0.000 0.503 336 R N 6.048 126.568 120.500 0.033 0.000 2.207 336 R HA 0.645 4.985 4.340 0.001 0.000 0.334 336 R C -0.549 175.773 176.300 0.037 0.000 1.013 336 R CA -0.462 55.658 56.100 0.033 0.000 0.858 336 R CB 0.603 30.916 30.300 0.022 0.000 1.094 336 R HN 0.439 nan 8.270 nan 0.000 0.457 340 N N 2.924 121.640 118.700 0.027 0.000 2.405 340 N HA 0.242 4.982 4.740 0.001 0.000 0.299 340 N C -0.598 174.930 175.510 0.031 0.000 1.075 340 N CA -0.300 52.767 53.050 0.027 0.000 0.884 340 N CB 1.968 40.469 38.487 0.023 0.000 1.194 340 N HN 0.163 nan 8.380 nan 0.000 0.491 341 E N 1.489 121.711 120.200 0.036 0.000 2.366 341 E HA 0.004 4.355 4.350 0.001 0.000 0.266 341 E C -0.841 175.784 176.600 0.042 0.000 1.015 341 E CA 0.010 56.435 56.400 0.042 0.000 0.906 341 E CB 0.451 30.180 29.700 0.049 0.000 0.979 341 E HN 0.136 nan 8.360 nan 0.000 0.443 342 K N 2.582 123.007 120.400 0.042 0.000 2.159 342 K HA 0.258 4.578 4.320 0.001 0.000 0.266 342 K C -0.555 176.101 176.600 0.094 0.000 0.975 342 K CA -0.367 55.950 56.287 0.051 0.000 0.865 342 K CB 1.203 33.722 32.500 0.032 0.000 1.087 342 K HN 0.670 nan 8.250 nan 0.000 0.446 343 C N 2.294 121.658 119.300 0.106 0.000 4.235 343 C HA -0.136 4.324 4.460 0.001 0.000 0.301 343 C C 1.821 176.919 174.990 0.179 0.000 1.409 343 C CA 0.535 59.648 59.018 0.159 0.000 2.024 343 C CB -2.393 25.550 27.740 0.338 0.000 1.286 343 C HN 1.092 nan 8.230 nan 0.000 0.746 344 G N 1.541 110.405 108.800 0.106 0.000 2.446 344 G HA2 -0.249 3.711 3.960 0.001 0.000 0.217 344 G HA3 -0.249 3.711 3.960 0.001 0.000 0.217 344 G C 1.514 176.457 174.900 0.072 0.000 1.168 344 G CA 1.749 46.908 45.100 0.098 0.000 0.771 344 G HN 0.989 nan 8.290 nan 0.000 0.551 345 K N 0.374 120.787 120.400 0.021 0.000 2.103 345 K HA 0.110 4.430 4.320 0.001 0.000 0.204 345 K C 2.208 178.758 176.600 -0.084 0.000 1.052 345 K CA 1.615 57.890 56.287 -0.019 0.000 0.945 345 K CB -0.719 31.762 32.500 -0.031 0.000 0.722 345 K HN 0.407 nan 8.250 nan 0.000 0.443 346 E N 0.280 120.373 120.200 -0.178 0.000 2.110 346 E HA 0.032 4.382 4.350 0.001 0.000 0.193 346 E C 0.867 177.102 176.600 -0.608 0.000 0.988 346 E CA 1.444 57.563 56.400 -0.468 0.000 0.804 346 E CB -0.255 29.007 29.700 -0.729 0.000 0.745 346 E HN 0.674 nan 8.360 nan 0.000 0.458 347 F N -0.492 119.462 119.950 0.007 0.000 2.923 347 F HA 0.303 4.830 4.527 0.000 0.000 0.314 347 F C 1.658 177.510 175.800 0.087 0.000 1.196 347 F CA -0.305 57.719 58.000 0.039 0.000 1.320 347 F CB 0.300 39.279 39.000 -0.035 0.000 0.953 347 F HN -0.114 nan 8.300 nan 0.000 0.505 348 S N 1.029 116.813 115.700 0.141 0.000 2.382 348 S HA -0.211 4.260 4.470 0.001 0.000 0.228 348 S C 2.015 176.691 174.600 0.127 0.000 1.027 348 S CA 1.996 60.266 58.200 0.116 0.000 0.991 348 S CB -0.124 63.105 63.200 0.048 0.000 0.823 348 S HN 0.681 nan 8.310 nan 0.000 0.469 349 E N -0.829 119.441 120.200 0.117 0.000 2.489 349 E HA 0.114 4.465 4.350 0.001 0.000 0.193 349 E C 0.653 177.323 176.600 0.117 0.000 1.057 349 E CA -0.345 56.102 56.400 0.078 0.000 0.866 349 E CB -0.224 29.486 29.700 0.017 0.000 0.916 349 E HN 0.530 nan 8.360 nan 0.000 0.500 350 F N 0.000 120.003 119.950 0.088 0.000 2.286 350 F HA 0.000 4.527 4.527 0.001 0.000 0.279 350 F CA 0.000 58.058 58.000 0.096 0.000 1.383 350 F CB 0.000 39.087 39.000 0.145 0.000 1.145 350 F HN 0.000 nan 8.300 nan 0.000 0.574