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 2zrz_1_B DATA FIRST_RESID 3 DATA SEQUENCE DIVNRKVEHV EIAAFENVDG LSSSTFLNDV ILVHQGFPGI SFSEINTKTK DATA SEQUENCE FFRKEISVPV MVTGMTGGRN ELGRINKIIA EVAEKFGIPM GVGSQRVAIE DATA SEQUENCE KAEARESFAI VRKVAPTIPI IANLGMPQLV KGYGLKEFQD AIQMIEADAI DATA SEQUENCE AVHLNPAQEV FQPEGEPEYQ IYALEKLRDI SKELSVPIIV KESGNGISME DATA SEQUENCE TAKLLYSYGI KNFDTSGQGG TNWIAIEMIR DIRRGNWKAE SAKNFLDWGV DATA SEQUENCE PTAASIMEVR YSVPDSFLVG SGGIRSGLDA AKAIALGADI AGMALPVLKS DATA SEQUENCE AIEGKESLEQ FFRKIIFELK AAMMLTGSKD VDALKKTSIV ILGKLKEWAE DATA SEQUENCE YRGINLSIYE KVRK 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 3 D HA 0.000 nan 4.640 nan 0.000 0.175 3 D C 0.000 176.299 176.300 -0.002 0.000 2.045 3 D CA 0.000 54.004 54.000 0.007 0.000 0.868 3 D CB 0.000 40.806 40.800 0.009 0.000 0.688 4 I N 1.385 121.957 120.570 0.005 0.000 2.423 4 I HA -0.136 4.035 4.170 0.001 0.000 0.254 4 I C 1.973 178.089 176.117 -0.002 0.000 1.151 4 I CA 1.813 63.114 61.300 0.001 0.000 1.421 4 I CB -0.063 37.951 38.000 0.022 0.000 1.079 4 I HN 0.199 nan 8.210 nan 0.000 0.431 5 V N -0.019 119.901 119.914 0.011 0.000 2.759 5 V HA -0.199 3.922 4.120 0.001 0.000 0.256 5 V C 2.020 178.108 176.094 -0.010 0.000 1.080 5 V CA 2.244 64.550 62.300 0.011 0.000 1.101 5 V CB -1.287 30.549 31.823 0.022 0.000 0.698 5 V HN 0.593 nan 8.190 nan 0.000 0.477 6 N N 0.760 119.449 118.700 -0.019 0.000 2.106 6 N HA -0.158 4.583 4.740 0.001 0.000 0.188 6 N C 2.098 177.565 175.510 -0.071 0.000 1.029 6 N CA 1.684 54.717 53.050 -0.029 0.000 0.848 6 N CB -0.366 38.109 38.487 -0.019 0.000 1.007 6 N HN 0.542 nan 8.380 nan 0.000 0.423 7 R N 0.660 121.090 120.500 -0.116 0.000 2.096 7 R HA -0.187 4.154 4.340 0.001 0.000 0.240 7 R C 1.715 177.780 176.300 -0.392 0.000 1.139 7 R CA 1.614 57.546 56.100 -0.280 0.000 0.952 7 R CB -0.065 30.072 30.300 -0.272 0.000 0.854 7 R HN 0.020 nan 8.270 nan 0.000 0.436 8 K N -0.013 120.285 120.400 -0.171 0.000 2.044 8 K HA -0.159 4.162 4.320 0.001 0.000 0.210 8 K C 1.925 178.532 176.600 0.012 0.000 1.049 8 K CA 1.680 57.949 56.287 -0.030 0.000 0.927 8 K CB -0.601 31.916 32.500 0.028 0.000 0.713 8 K HN 0.252 nan 8.250 nan 0.000 0.443 9 V N 0.030 119.940 119.914 -0.007 0.000 2.323 9 V HA -0.202 3.919 4.120 0.001 0.000 0.244 9 V C 1.794 177.909 176.094 0.036 0.000 1.041 9 V CA 1.697 64.009 62.300 0.021 0.000 1.025 9 V CB -0.246 31.589 31.823 0.020 0.000 0.656 9 V HN 0.339 nan 8.190 nan 0.000 0.451 10 E N -0.438 119.763 120.200 0.001 0.000 2.049 10 E HA -0.304 4.047 4.350 0.001 0.000 0.198 10 E C 2.021 178.684 176.600 0.105 0.000 1.007 10 E CA 2.280 58.696 56.400 0.026 0.000 0.809 10 E CB -0.403 29.288 29.700 -0.016 0.000 0.749 10 E HN 0.850 nan 8.360 nan 0.000 0.450 11 H N -0.455 118.668 119.070 0.087 0.000 2.265 11 H HA -0.164 4.392 4.556 0.001 0.000 0.293 11 H C 2.342 177.690 175.328 0.033 0.000 1.089 11 H CA 1.481 57.608 56.048 0.131 0.000 1.244 11 H CB -0.027 29.904 29.762 0.283 0.000 1.355 11 H HN 0.014 nan 8.280 nan 0.000 0.485 12 V N 1.008 121.022 119.914 0.166 0.000 2.332 12 V HA -0.249 3.872 4.120 0.001 0.000 0.248 12 V C 2.451 178.483 176.094 -0.102 0.000 1.055 12 V CA 2.070 64.378 62.300 0.014 0.000 1.038 12 V CB -0.444 31.384 31.823 0.009 0.000 0.651 12 V HN 0.522 nan 8.190 nan 0.000 0.450 13 E N 0.354 120.550 120.200 -0.007 0.000 2.051 13 E HA -0.216 4.134 4.350 0.001 0.000 0.192 13 E C 2.201 178.806 176.600 0.009 0.000 0.991 13 E CA 1.892 58.326 56.400 0.057 0.000 0.799 13 E CB -0.181 29.622 29.700 0.171 0.000 0.748 13 E HN 0.609 nan 8.360 nan 0.000 0.449 14 I N 1.420 121.990 120.570 0.000 0.000 2.179 14 I HA -0.253 3.918 4.170 0.001 0.000 0.242 14 I C 2.808 178.831 176.117 -0.157 0.000 1.088 14 I CA 1.198 62.472 61.300 -0.043 0.000 1.357 14 I CB -0.472 37.505 38.000 -0.038 0.000 1.051 14 I HN 0.129 nan 8.210 nan 0.000 0.409 15 A N 0.761 123.442 122.820 -0.231 0.000 1.908 15 A HA -0.225 4.096 4.320 0.001 0.000 0.218 15 A C 2.502 179.898 177.584 -0.313 0.000 1.181 15 A CA 2.224 54.076 52.037 -0.309 0.000 0.627 15 A CB -0.926 17.890 19.000 -0.307 0.000 0.818 15 A HN 0.460 nan 8.150 nan 0.000 0.445 16 A N -1.940 120.608 122.820 -0.453 0.000 1.929 16 A HA 0.220 4.541 4.320 0.001 0.000 0.216 16 A C 1.689 178.917 177.584 -0.594 0.000 1.176 16 A CA 1.302 52.916 52.037 -0.705 0.000 0.628 16 A CB -0.404 17.848 19.000 -1.248 0.000 0.816 16 A HN 0.563 nan 8.150 nan 0.000 0.444 17 F N -0.681 119.231 119.950 -0.064 0.000 2.767 17 F HA 0.276 4.804 4.527 0.001 0.000 0.323 17 F C 0.701 176.468 175.800 -0.056 0.000 1.091 17 F CA -0.463 57.505 58.000 -0.054 0.000 1.192 17 F CB 0.573 39.549 39.000 -0.041 0.000 1.056 17 F HN 0.036 nan 8.300 nan 0.000 0.571 18 E N 0.595 120.824 120.200 0.047 0.000 2.264 18 E HA 0.165 4.516 4.350 0.001 0.000 0.260 18 E C -0.856 175.719 176.600 -0.042 0.000 0.961 18 E CA -0.932 55.473 56.400 0.007 0.000 0.834 18 E CB 1.230 30.925 29.700 -0.008 0.000 1.230 18 E HN -0.178 nan 8.360 nan 0.000 0.412 19 N N 1.347 120.023 118.700 -0.040 0.000 2.739 19 N HA 0.035 4.775 4.740 0.001 0.000 0.266 19 N C -0.022 175.440 175.510 -0.080 0.000 1.168 19 N CA 0.033 53.052 53.050 -0.051 0.000 1.055 19 N CB -0.067 38.399 38.487 -0.033 0.000 1.393 19 N HN 0.336 nan 8.380 nan 0.000 0.514 20 V N -1.258 118.588 119.914 -0.114 0.000 3.398 20 V HA 0.340 4.461 4.120 0.001 0.000 0.298 20 V C 0.264 176.265 176.094 -0.156 0.000 1.496 20 V CA -0.463 61.744 62.300 -0.155 0.000 1.044 20 V CB 0.051 31.732 31.823 -0.237 0.000 0.880 20 V HN 0.213 nan 8.190 nan 0.000 0.443 21 D N 2.302 122.630 120.400 -0.121 0.000 2.352 21 D HA 0.475 5.116 4.640 0.001 0.000 0.245 21 D C 1.412 177.673 176.300 -0.064 0.000 1.224 21 D CA 1.295 55.236 54.000 -0.098 0.000 0.879 21 D CB 0.463 41.215 40.800 -0.082 0.000 1.057 21 D HN 0.711 nan 8.370 nan 0.000 0.491 22 G N 3.937 112.702 108.800 -0.057 0.000 2.153 22 G HA2 -0.251 3.710 3.960 0.001 0.000 0.252 22 G HA3 -0.251 3.710 3.960 0.001 0.000 0.252 22 G C 0.479 175.361 174.900 -0.030 0.000 0.994 22 G CA -0.042 45.038 45.100 -0.033 0.000 0.698 22 G HN 0.560 nan 8.290 nan 0.000 0.521 23 L N 0.885 122.081 121.223 -0.044 0.000 2.638 23 L HA 0.277 4.618 4.340 0.001 0.000 0.273 23 L C 1.290 178.147 176.870 -0.022 0.000 1.147 23 L CA 1.477 56.295 54.840 -0.038 0.000 0.941 23 L CB -0.087 41.938 42.059 -0.056 0.000 1.251 23 L HN 0.567 nan 8.230 nan 0.000 0.479 24 S N 1.443 117.136 115.700 -0.011 0.000 3.270 24 S HA -0.179 4.292 4.470 0.001 0.000 0.293 24 S C 0.367 174.974 174.600 0.012 0.000 1.278 24 S CA 1.266 59.466 58.200 0.001 0.000 1.038 24 S CB -1.199 62.001 63.200 -0.001 0.000 1.218 24 S HN 0.941 nan 8.310 nan 0.000 0.659 25 S N -0.494 115.210 115.700 0.007 0.000 2.677 25 S HA 0.865 5.335 4.470 0.001 0.000 0.304 25 S C -0.469 174.141 174.600 0.017 0.000 1.108 25 S CA -0.115 58.090 58.200 0.007 0.000 0.944 25 S CB 2.409 65.606 63.200 -0.005 0.000 1.127 25 S HN 0.508 nan 8.310 nan 0.000 0.511 26 S N -0.328 115.382 115.700 0.016 0.000 2.540 26 S HA 0.522 4.992 4.470 0.001 0.000 0.275 26 S C 0.664 175.269 174.600 0.007 0.000 1.123 26 S CA -0.053 58.188 58.200 0.068 0.000 0.907 26 S CB 1.391 64.713 63.200 0.203 0.000 1.081 26 S HN 1.069 nan 8.310 nan 0.000 0.476 27 T N 1.084 115.659 114.554 0.034 0.000 3.067 27 T HA 0.223 4.574 4.350 0.001 0.000 0.261 27 T C 1.045 175.783 174.700 0.063 0.000 1.110 27 T CA 0.665 62.752 62.100 -0.022 0.000 1.113 27 T CB -0.895 67.970 68.868 -0.006 0.000 0.917 27 T HN 0.873 nan 8.240 nan 0.000 0.499 28 F N -0.545 119.338 119.950 -0.112 0.000 2.871 28 F HA -0.257 4.271 4.527 0.001 0.000 0.326 28 F C 1.299 177.044 175.800 -0.091 0.000 0.675 28 F CA -0.040 57.890 58.000 -0.115 0.000 1.188 28 F CB -1.832 37.058 39.000 -0.183 0.000 1.567 28 F HN 0.196 nan 8.300 nan 0.000 0.325 29 L N -0.116 121.164 121.223 0.095 0.000 2.201 29 L HA -0.197 4.144 4.340 0.001 0.000 0.212 29 L C 1.925 178.803 176.870 0.014 0.000 1.105 29 L CA 1.300 56.162 54.840 0.037 0.000 0.775 29 L CB -0.469 41.603 42.059 0.021 0.000 0.913 29 L HN 0.224 nan 8.230 nan 0.000 0.440 30 N N 0.146 118.849 118.700 0.006 0.000 2.272 30 N HA -0.185 4.555 4.740 0.001 0.000 0.185 30 N C 1.109 176.593 175.510 -0.043 0.000 1.014 30 N CA 1.161 54.199 53.050 -0.021 0.000 0.870 30 N CB -0.298 38.169 38.487 -0.032 0.000 0.975 30 N HN 0.310 nan 8.380 nan 0.000 0.433 31 D N -0.253 120.111 120.400 -0.060 0.000 2.349 31 D HA 0.045 4.685 4.640 0.001 0.000 0.224 31 D C -0.182 176.096 176.300 -0.037 0.000 1.029 31 D CA 0.234 54.187 54.000 -0.078 0.000 0.879 31 D CB 0.442 41.154 40.800 -0.148 0.000 0.906 31 D HN -0.016 nan 8.370 nan 0.000 0.528 32 V N 1.755 121.660 119.914 -0.015 0.000 2.384 32 V HA 0.364 4.484 4.120 0.001 0.000 0.287 32 V C 0.118 176.213 176.094 0.002 0.000 1.020 32 V CA -0.657 61.642 62.300 -0.001 0.000 0.850 32 V CB 1.940 33.769 31.823 0.010 0.000 0.987 32 V HN -0.123 nan 8.190 nan 0.000 0.436 33 I N 5.611 126.185 120.570 0.006 0.000 2.436 33 I HA 0.414 4.584 4.170 0.001 0.000 0.289 33 I C -0.396 175.734 176.117 0.020 0.000 1.010 33 I CA -0.459 60.847 61.300 0.010 0.000 1.098 33 I CB 1.846 39.850 38.000 0.007 0.000 1.266 33 I HN 0.357 nan 8.210 nan 0.000 0.434 34 L N 6.447 127.684 121.223 0.022 0.000 2.319 34 L HA 0.302 4.643 4.340 0.001 0.000 0.280 34 L C -0.111 176.785 176.870 0.043 0.000 1.099 34 L CA -0.762 54.095 54.840 0.028 0.000 0.828 34 L CB 0.880 42.953 42.059 0.023 0.000 1.150 34 L HN 0.300 nan 8.230 nan 0.000 0.442 35 V N 3.053 122.991 119.914 0.041 0.000 2.421 35 V HA -0.048 4.073 4.120 0.001 0.000 0.271 35 V C 0.441 176.578 176.094 0.071 0.000 1.031 35 V CA -0.272 62.060 62.300 0.054 0.000 1.032 35 V CB 0.123 31.967 31.823 0.034 0.000 1.009 35 V HN 0.614 nan 8.190 nan 0.000 0.477 36 H N 5.728 124.803 119.070 0.007 0.000 3.001 36 H HA 0.114 4.670 4.556 0.001 0.000 0.334 36 H C 0.012 175.351 175.328 0.018 0.000 1.034 36 H CA 0.429 56.482 56.048 0.008 0.000 1.420 36 H CB 0.524 30.291 29.762 0.008 0.000 1.405 36 H HN 0.555 nan 8.280 nan 0.000 0.593 37 Q N 4.328 123.768 119.800 -0.599 0.000 2.425 37 Q HA 0.205 4.545 4.340 0.001 0.000 0.254 37 Q C 1.224 176.863 176.000 -0.602 0.000 1.032 37 Q CA 0.150 55.687 55.803 -0.444 0.000 0.798 37 Q CB 1.574 30.203 28.738 -0.180 0.000 1.210 37 Q HN 1.081 nan 8.270 nan 0.000 0.491 38 G N 1.752 110.282 108.800 -0.450 0.000 2.462 38 G HA2 -0.224 3.737 3.960 0.001 0.000 0.220 38 G HA3 -0.224 3.737 3.960 0.001 0.000 0.220 38 G C 0.187 175.102 174.900 0.024 0.000 1.121 38 G CA 0.430 45.460 45.100 -0.118 0.000 0.758 38 G HN 0.459 nan 8.290 nan 0.000 0.559 39 F N 1.428 121.319 119.950 -0.099 0.000 2.359 39 F HA 0.486 5.014 4.527 0.001 0.000 0.370 39 F C -1.507 174.256 175.800 -0.062 0.000 1.077 39 F CA -2.515 55.453 58.000 -0.054 0.000 1.136 39 F CB 2.052 41.033 39.000 -0.031 0.000 1.387 39 F HN -0.109 nan 8.300 nan 0.000 0.468 40 P HA 0.030 nan 4.420 nan 0.000 0.216 40 P C 1.100 178.288 177.300 -0.187 0.000 1.150 40 P CA 1.925 64.891 63.100 -0.223 0.000 0.837 40 P CB 0.146 31.723 31.700 -0.206 0.000 0.786 41 G N -0.691 107.864 108.800 -0.408 0.000 2.159 41 G HA2 -0.216 3.745 3.960 0.001 0.000 0.256 41 G HA3 -0.216 3.745 3.960 0.001 0.000 0.256 41 G C 0.157 175.004 174.900 -0.087 0.000 0.977 41 G CA 0.317 45.357 45.100 -0.101 0.000 0.652 41 G HN 0.545 nan 8.290 nan 0.000 0.531 42 I N -3.114 117.366 120.570 -0.149 0.000 3.191 42 I HA 0.882 5.052 4.170 0.001 0.000 0.313 42 I C -0.155 175.914 176.117 -0.080 0.000 1.193 42 I CA -0.956 60.294 61.300 -0.084 0.000 0.968 42 I CB 1.906 39.866 38.000 -0.067 0.000 1.262 42 I HN 0.174 nan 8.210 nan 0.000 0.456 43 S N 1.021 116.702 115.700 -0.031 0.000 2.608 43 S HA 0.423 4.894 4.470 0.001 0.000 0.291 43 S C 0.420 175.055 174.600 0.058 0.000 1.146 43 S CA -0.486 57.725 58.200 0.018 0.000 1.043 43 S CB 0.971 64.188 63.200 0.029 0.000 1.037 43 S HN 0.657 nan 8.310 nan 0.000 0.520 44 F N 3.586 123.521 119.950 -0.026 0.000 2.126 44 F HA -0.078 4.449 4.527 0.001 0.000 0.299 44 F C 2.491 178.295 175.800 0.006 0.000 1.096 44 F CA 2.249 60.244 58.000 -0.009 0.000 1.255 44 F CB -0.390 38.619 39.000 0.015 0.000 0.997 44 F HN 0.718 nan 8.300 nan 0.000 0.479 45 S N -0.264 115.553 115.700 0.194 0.000 2.561 45 S HA -0.140 4.331 4.470 0.001 0.000 0.225 45 S C 1.339 175.943 174.600 0.007 0.000 0.977 45 S CA 0.690 58.956 58.200 0.111 0.000 0.926 45 S CB -0.796 62.485 63.200 0.136 0.000 0.769 45 S HN 0.758 nan 8.310 nan 0.000 0.533 46 E N 0.718 120.906 120.200 -0.020 0.000 2.474 46 E HA 0.277 4.627 4.350 0.001 0.000 0.195 46 E C 0.055 176.610 176.600 -0.075 0.000 1.039 46 E CA -0.442 55.938 56.400 -0.035 0.000 0.881 46 E CB -0.298 29.391 29.700 -0.018 0.000 0.970 46 E HN 0.502 nan 8.360 nan 0.000 0.486 47 I N 2.631 123.115 120.570 -0.143 0.000 2.598 47 I HA -0.022 4.149 4.170 0.001 0.000 0.284 47 I C -0.073 175.964 176.117 -0.134 0.000 1.140 47 I CA -0.104 61.088 61.300 -0.180 0.000 1.420 47 I CB 0.157 37.957 38.000 -0.334 0.000 1.387 47 I HN 0.110 nan 8.210 nan 0.000 0.553 48 N N 4.243 122.887 118.700 -0.093 0.000 2.443 48 N HA 0.197 4.938 4.740 0.001 0.000 0.269 48 N C 0.353 175.830 175.510 -0.054 0.000 0.985 48 N CA -0.627 52.386 53.050 -0.061 0.000 0.921 48 N CB 1.157 39.620 38.487 -0.039 0.000 1.195 48 N HN 0.598 nan 8.380 nan 0.000 0.492 49 T N -0.286 114.240 114.554 -0.046 0.000 3.163 49 T HA 0.257 4.608 4.350 0.001 0.000 0.252 49 T C 0.405 175.097 174.700 -0.013 0.000 1.056 49 T CA -0.105 61.974 62.100 -0.036 0.000 0.947 49 T CB -0.279 68.565 68.868 -0.039 0.000 1.016 49 T HN 0.295 nan 8.240 nan 0.000 0.554 50 K N 1.314 121.710 120.400 -0.008 0.000 2.237 50 K HA 0.513 4.833 4.320 0.001 0.000 0.270 50 K C -0.175 176.435 176.600 0.016 0.000 1.015 50 K CA -0.134 56.157 56.287 0.006 0.000 0.949 50 K CB 1.081 33.583 32.500 0.004 0.000 0.976 50 K HN 0.172 nan 8.250 nan 0.000 0.472 51 T N 1.092 115.666 114.554 0.033 0.000 2.821 51 T HA 0.318 4.669 4.350 0.001 0.000 0.306 51 T C -1.879 172.860 174.700 0.066 0.000 1.313 51 T CA -1.097 61.033 62.100 0.050 0.000 1.012 51 T CB 0.880 69.788 68.868 0.067 0.000 1.298 51 T HN 0.493 nan 8.240 nan 0.000 0.502 52 K N 1.428 121.860 120.400 0.054 0.000 2.174 52 K HA 0.652 4.973 4.320 0.001 0.000 0.275 52 K C -1.075 175.540 176.600 0.026 0.000 1.015 52 K CA -0.442 55.863 56.287 0.030 0.000 0.933 52 K CB 0.533 33.019 32.500 -0.023 0.000 1.025 52 K HN 0.408 nan 8.250 nan 0.000 0.463 53 F N 4.757 124.612 119.950 -0.159 0.000 2.676 53 F HA 0.328 4.856 4.527 0.002 0.000 0.371 53 F C -0.539 175.084 175.800 -0.296 0.000 1.141 53 F CA -0.790 57.020 58.000 -0.316 0.000 1.133 53 F CB -0.086 38.849 39.000 -0.109 0.000 1.376 53 F HN 0.747 nan 8.300 nan 0.000 0.491 54 F N 1.149 120.793 119.950 -0.510 0.000 2.756 54 F HA -0.468 4.059 4.527 0.001 0.000 0.240 54 F C 1.842 177.562 175.800 -0.134 0.000 1.487 54 F CA 1.327 59.121 58.000 -0.343 0.000 1.859 54 F CB -0.752 38.073 39.000 -0.291 0.000 1.319 54 F HN 0.311 nan 8.300 nan 0.000 0.230 55 R N 0.802 121.412 120.500 0.184 0.000 2.240 55 R HA 0.085 4.426 4.340 0.001 0.000 0.203 55 R C 0.188 176.542 176.300 0.090 0.000 1.011 55 R CA 0.748 56.905 56.100 0.095 0.000 1.007 55 R CB -0.086 30.256 30.300 0.070 0.000 0.911 55 R HN 0.324 nan 8.270 nan 0.000 0.468 56 K N 0.687 121.167 120.400 0.134 0.000 2.177 56 K HA 0.195 4.516 4.320 0.001 0.000 0.238 56 K C -0.293 176.365 176.600 0.096 0.000 1.015 56 K CA -0.472 55.883 56.287 0.112 0.000 0.922 56 K CB 1.174 33.755 32.500 0.135 0.000 1.127 56 K HN -0.109 nan 8.250 nan 0.000 0.469 57 E N 1.938 122.179 120.200 0.067 0.000 2.199 57 E HA 0.312 4.663 4.350 0.001 0.000 0.269 57 E C -1.014 175.612 176.600 0.044 0.000 0.899 57 E CA -0.618 55.815 56.400 0.055 0.000 0.772 57 E CB 1.161 30.881 29.700 0.034 0.000 1.155 57 E HN 0.465 nan 8.360 nan 0.000 0.408 58 I N 0.009 120.607 120.570 0.046 0.000 2.797 58 I HA 0.415 4.585 4.170 0.001 0.000 0.307 58 I C 0.629 176.751 176.117 0.009 0.000 1.033 58 I CA -0.715 60.592 61.300 0.011 0.000 1.071 58 I CB 2.077 40.068 38.000 -0.015 0.000 1.255 58 I HN 0.267 nan 8.210 nan 0.000 0.445 59 S N 2.109 117.806 115.700 -0.006 0.000 2.428 59 S HA 0.141 4.612 4.470 0.001 0.000 0.230 59 S C 0.520 175.121 174.600 0.002 0.000 1.014 59 S CA 0.439 58.641 58.200 0.003 0.000 0.957 59 S CB -0.038 63.169 63.200 0.013 0.000 0.784 59 S HN 0.492 nan 8.310 nan 0.000 0.499 60 V N 2.276 122.185 119.914 -0.009 0.000 2.888 60 V HA 0.334 4.455 4.120 0.001 0.000 0.309 60 V C -2.584 173.508 176.094 -0.003 0.000 1.114 60 V CA -1.819 60.473 62.300 -0.015 0.000 0.940 60 V CB 2.336 34.136 31.823 -0.038 0.000 1.021 60 V HN -0.049 nan 8.190 nan 0.000 0.426 61 P HA 0.228 nan 4.420 nan 0.000 0.220 61 P C -0.703 176.618 177.300 0.034 0.000 1.778 61 P CA 0.089 63.212 63.100 0.039 0.000 0.912 61 P CB 0.267 31.986 31.700 0.031 0.000 1.861 62 V N 2.397 122.319 119.914 0.013 0.000 2.760 62 V HA 0.534 4.655 4.120 0.001 0.000 0.309 62 V C 0.220 176.309 176.094 -0.008 0.000 1.077 62 V CA -0.772 61.537 62.300 0.015 0.000 0.910 62 V CB 2.462 34.286 31.823 0.001 0.000 1.008 62 V HN 0.247 nan 8.190 nan 0.000 0.424 63 M N 3.386 123.009 119.600 0.037 0.000 2.591 63 M HA 0.843 5.324 4.480 0.001 0.000 0.306 63 M C -1.435 174.914 176.300 0.083 0.000 1.190 63 M CA -0.757 54.548 55.300 0.009 0.000 0.889 63 M CB 2.215 34.827 32.600 0.018 0.000 1.728 63 M HN 0.245 nan 8.290 nan 0.000 0.458 64 V N 2.592 122.558 119.914 0.087 0.000 2.427 64 V HA 0.293 4.414 4.120 0.001 0.000 0.268 64 V C 0.655 176.815 176.094 0.111 0.000 1.046 64 V CA -0.346 62.041 62.300 0.144 0.000 0.970 64 V CB 0.535 32.470 31.823 0.187 0.000 1.001 64 V HN 1.014 nan 8.190 nan 0.000 0.476 65 T N 2.502 117.125 114.554 0.115 0.000 2.882 65 T HA 0.537 4.887 4.350 0.001 0.000 0.287 65 T C 0.693 175.454 174.700 0.102 0.000 1.014 65 T CA -0.144 62.024 62.100 0.114 0.000 1.049 65 T CB 1.354 70.289 68.868 0.111 0.000 1.001 65 T HN 0.900 nan 8.240 nan 0.000 0.525 66 G N 0.473 109.333 108.800 0.101 0.000 2.484 66 G HA2 0.417 4.377 3.960 0.001 0.000 0.235 66 G HA3 0.417 4.377 3.960 0.001 0.000 0.235 66 G C 0.116 175.063 174.900 0.079 0.000 1.282 66 G CA -0.421 44.738 45.100 0.098 0.000 0.857 66 G HN 0.834 nan 8.290 nan 0.000 0.571 67 M N 0.046 119.701 119.600 0.091 0.000 2.199 67 M HA 0.213 4.694 4.480 0.001 0.000 0.191 67 M C 0.909 177.269 176.300 0.101 0.000 1.744 67 M CA 0.276 55.628 55.300 0.086 0.000 1.005 67 M CB 1.004 33.648 32.600 0.074 0.000 1.478 67 M HN 0.582 nan 8.290 nan 0.000 0.585 68 T N -0.894 113.717 114.554 0.095 0.000 2.647 68 T HA 0.736 5.087 4.350 0.001 0.000 0.295 68 T C -1.516 173.161 174.700 -0.038 0.000 1.126 68 T CA 0.245 62.385 62.100 0.067 0.000 1.040 68 T CB 2.103 70.989 68.868 0.030 0.000 1.472 68 T HN 0.648 nan 8.240 nan 0.000 0.500 69 G N -1.481 107.198 108.800 -0.202 0.000 2.334 69 G HA2 0.458 4.419 3.960 0.001 0.000 0.566 69 G HA3 0.458 4.419 3.960 0.001 0.000 0.566 69 G C 0.303 174.971 174.900 -0.387 0.000 1.413 69 G CA 0.488 45.158 45.100 -0.717 0.000 0.993 69 G HN 1.903 nan 8.290 nan 0.000 0.642 70 G N -0.829 107.736 108.800 -0.392 0.000 2.273 70 G HA2 0.235 4.196 3.960 0.001 0.000 0.162 70 G HA3 0.235 4.196 3.960 0.001 0.000 0.162 70 G C 0.218 175.106 174.900 -0.020 0.000 1.006 70 G CA 0.935 46.028 45.100 -0.011 0.000 0.704 70 G HN 1.214 nan 8.290 nan 0.000 0.487 71 R N -1.078 119.374 120.500 -0.080 0.000 2.756 71 R HA 0.328 4.669 4.340 0.001 0.000 0.273 71 R C 0.371 176.633 176.300 -0.064 0.000 1.030 71 R CA -0.309 55.764 56.100 -0.044 0.000 0.887 71 R CB -0.254 30.033 30.300 -0.022 0.000 1.274 71 R HN -0.007 nan 8.270 nan 0.000 0.461 72 N N 1.130 119.808 118.700 -0.037 0.000 2.109 72 N HA -0.158 4.583 4.740 0.001 0.000 0.188 72 N C 1.154 176.643 175.510 -0.035 0.000 1.034 72 N CA 1.623 54.652 53.050 -0.034 0.000 0.846 72 N CB -0.009 38.468 38.487 -0.017 0.000 1.010 72 N HN 0.582 nan 8.380 nan 0.000 0.425 73 E N 1.100 121.286 120.200 -0.023 0.000 2.268 73 E HA -0.112 4.239 4.350 0.001 0.000 0.195 73 E C 1.702 178.285 176.600 -0.029 0.000 0.995 73 E CA 0.551 56.941 56.400 -0.016 0.000 0.836 73 E CB -0.282 29.419 29.700 0.001 0.000 0.763 73 E HN 0.156 nan 8.360 nan 0.000 0.491 74 L N 1.334 122.527 121.223 -0.049 0.000 2.109 74 L HA 0.080 4.420 4.340 0.001 0.000 0.207 74 L C 2.602 179.402 176.870 -0.117 0.000 1.086 74 L CA 1.918 56.711 54.840 -0.078 0.000 0.760 74 L CB -1.149 40.853 42.059 -0.096 0.000 0.910 74 L HN 0.305 nan 8.230 nan 0.000 0.437 75 G N -0.174 108.549 108.800 -0.129 0.000 2.422 75 G HA2 -0.266 3.694 3.960 0.001 0.000 0.218 75 G HA3 -0.266 3.694 3.960 0.001 0.000 0.218 75 G C 1.698 176.555 174.900 -0.072 0.000 1.140 75 G CA 0.803 45.824 45.100 -0.133 0.000 0.775 75 G HN 0.500 nan 8.290 nan 0.000 0.545 76 R N -0.064 120.408 120.500 -0.047 0.000 2.193 76 R HA 0.278 4.619 4.340 0.001 0.000 0.213 76 R C 2.129 178.418 176.300 -0.018 0.000 1.055 76 R CA 0.713 56.799 56.100 -0.023 0.000 0.995 76 R CB -0.483 29.810 30.300 -0.013 0.000 0.893 76 R HN 0.360 nan 8.270 nan 0.000 0.459 77 I N 1.549 122.102 120.570 -0.029 0.000 2.163 77 I HA -0.224 3.946 4.170 0.001 0.000 0.240 77 I C 1.526 177.631 176.117 -0.021 0.000 1.081 77 I CA 1.200 62.484 61.300 -0.026 0.000 1.353 77 I CB -0.409 37.569 38.000 -0.036 0.000 1.054 77 I HN 0.227 nan 8.210 nan 0.000 0.407 78 N N 0.900 119.577 118.700 -0.038 0.000 2.192 78 N HA -0.230 4.511 4.740 0.001 0.000 0.188 78 N C 1.734 177.247 175.510 0.006 0.000 1.013 78 N CA 1.191 54.227 53.050 -0.023 0.000 0.863 78 N CB -0.254 38.190 38.487 -0.070 0.000 0.990 78 N HN 0.306 nan 8.380 nan 0.000 0.430 79 K N 0.584 120.984 120.400 -0.000 0.000 2.025 79 K HA -0.021 4.299 4.320 0.001 0.000 0.207 79 K C 1.988 178.609 176.600 0.035 0.000 1.049 79 K CA 0.833 57.130 56.287 0.018 0.000 0.933 79 K CB -0.142 32.364 32.500 0.009 0.000 0.714 79 K HN 0.106 nan 8.250 nan 0.000 0.438 80 I N 1.113 121.701 120.570 0.030 0.000 2.179 80 I HA -0.313 3.858 4.170 0.001 0.000 0.242 80 I C 2.310 178.471 176.117 0.074 0.000 1.088 80 I CA 1.192 62.519 61.300 0.044 0.000 1.357 80 I CB -0.193 37.822 38.000 0.024 0.000 1.051 80 I HN 0.174 nan 8.210 nan 0.000 0.409 81 I N 0.677 121.285 120.570 0.063 0.000 2.127 81 I HA -0.341 3.830 4.170 0.001 0.000 0.241 81 I C 2.772 178.975 176.117 0.142 0.000 1.075 81 I CA 1.647 63.011 61.300 0.106 0.000 1.334 81 I CB -0.533 37.514 38.000 0.077 0.000 1.040 81 I HN 0.207 nan 8.210 nan 0.000 0.405 82 A N 0.849 123.728 122.820 0.098 0.000 1.933 82 A HA -0.240 4.080 4.320 0.001 0.000 0.218 82 A C 2.279 179.920 177.584 0.096 0.000 1.175 82 A CA 1.928 54.019 52.037 0.090 0.000 0.628 82 A CB -0.740 18.300 19.000 0.066 0.000 0.814 82 A HN 0.666 nan 8.150 nan 0.000 0.444 83 E N -0.159 120.098 120.200 0.095 0.000 2.107 83 E HA -0.094 4.257 4.350 0.001 0.000 0.191 83 E C 1.684 178.364 176.600 0.134 0.000 0.982 83 E CA 1.477 57.932 56.400 0.091 0.000 0.809 83 E CB -0.462 29.280 29.700 0.070 0.000 0.756 83 E HN 0.291 nan 8.360 nan 0.000 0.459 84 V N 1.903 121.937 119.914 0.199 0.000 2.358 84 V HA -0.194 3.927 4.120 0.001 0.000 0.246 84 V C 2.687 179.010 176.094 0.381 0.000 1.047 84 V CA 1.693 64.197 62.300 0.339 0.000 1.035 84 V CB -0.687 31.382 31.823 0.411 0.000 0.658 84 V HN 0.468 nan 8.190 nan 0.000 0.452 85 A N 0.215 123.193 122.820 0.264 0.000 1.908 85 A HA -0.287 4.033 4.320 0.001 0.000 0.218 85 A C 2.188 179.816 177.584 0.072 0.000 1.181 85 A CA 2.204 54.307 52.037 0.110 0.000 0.627 85 A CB -0.529 18.515 19.000 0.073 0.000 0.818 85 A HN 0.582 nan 8.150 nan 0.000 0.445 86 E N 0.229 120.474 120.200 0.075 0.000 2.038 86 E HA -0.238 4.113 4.350 0.001 0.000 0.195 86 E C 2.019 178.632 176.600 0.022 0.000 1.000 86 E CA 2.019 58.442 56.400 0.038 0.000 0.803 86 E CB -0.273 29.448 29.700 0.035 0.000 0.750 86 E HN 0.556 nan 8.360 nan 0.000 0.448 87 K N -1.113 119.305 120.400 0.030 0.000 2.113 87 K HA -0.174 4.147 4.320 0.001 0.000 0.208 87 K C 1.536 178.013 176.600 -0.206 0.000 1.047 87 K CA 1.643 57.876 56.287 -0.091 0.000 0.928 87 K CB -0.254 32.176 32.500 -0.116 0.000 0.716 87 K HN 0.214 nan 8.250 nan 0.000 0.446 88 F N -0.321 119.602 119.950 -0.045 0.000 2.765 88 F HA 0.199 4.727 4.527 0.002 0.000 0.302 88 F C 1.200 176.930 175.800 -0.118 0.000 1.111 88 F CA 0.495 58.440 58.000 -0.091 0.000 1.359 88 F CB 0.790 39.682 39.000 -0.180 0.000 1.097 88 F HN 0.213 nan 8.300 nan 0.000 0.577 89 G N 2.402 111.219 108.800 0.028 0.000 2.273 89 G HA2 -0.294 3.666 3.960 0.001 0.000 0.280 89 G HA3 -0.294 3.666 3.960 0.001 0.000 0.280 89 G C 0.147 175.012 174.900 -0.057 0.000 1.047 89 G CA 0.443 45.534 45.100 -0.016 0.000 0.869 89 G HN 0.498 nan 8.290 nan 0.000 0.502 90 I N -2.305 118.201 120.570 -0.106 0.000 2.493 90 I HA 0.757 4.928 4.170 0.001 0.000 0.298 90 I C -2.284 173.718 176.117 -0.191 0.000 0.998 90 I CA -3.242 57.947 61.300 -0.184 0.000 1.137 90 I CB 2.374 40.191 38.000 -0.305 0.000 1.310 90 I HN -0.097 nan 8.210 nan 0.000 0.445 91 P HA 0.282 nan 4.420 nan 0.000 0.274 91 P C -1.059 176.133 177.300 -0.181 0.000 1.231 91 P CA -0.449 62.449 63.100 -0.337 0.000 0.790 91 P CB 1.265 32.453 31.700 -0.854 0.000 0.951 92 M N 1.456 120.999 119.600 -0.095 0.000 2.267 92 M HA 0.567 5.048 4.480 0.001 0.000 0.289 92 M C -0.611 175.719 176.300 0.050 0.000 1.043 92 M CA -0.449 54.856 55.300 0.008 0.000 0.928 92 M CB 2.002 34.628 32.600 0.043 0.000 1.613 92 M HN 0.430 nan 8.290 nan 0.000 0.450 93 G N 3.303 112.155 108.800 0.086 0.000 2.400 93 G HA2 0.569 4.530 3.960 0.001 0.000 0.301 93 G HA3 0.569 4.530 3.960 0.001 0.000 0.301 93 G C -0.420 174.552 174.900 0.121 0.000 1.154 93 G CA -0.610 44.559 45.100 0.115 0.000 0.852 93 G HN 0.793 nan 8.290 nan 0.000 0.511 94 V N 0.326 120.326 119.914 0.143 0.000 3.109 94 V HA 0.910 5.030 4.120 0.001 0.000 0.317 94 V C 1.072 177.292 176.094 0.209 0.000 1.074 94 V CA -0.342 62.083 62.300 0.208 0.000 1.033 94 V CB 0.920 32.943 31.823 0.333 0.000 1.111 94 V HN 0.927 nan 8.190 nan 0.000 0.458 95 G N 0.194 109.169 108.800 0.293 0.000 2.653 95 G HA2 0.349 4.309 3.960 0.001 0.000 0.265 95 G HA3 0.349 4.309 3.960 0.001 0.000 0.265 95 G C 0.194 175.243 174.900 0.248 0.000 1.237 95 G CA 0.131 45.380 45.100 0.247 0.000 0.946 95 G HN 1.208 nan 8.290 nan 0.000 0.522 96 S N -1.159 114.639 115.700 0.164 0.000 2.563 96 S HA -0.014 4.456 4.470 0.001 0.000 0.294 96 S C 1.135 175.735 174.600 -0.000 0.000 1.279 96 S CA 0.145 58.404 58.200 0.098 0.000 1.069 96 S CB 0.422 63.721 63.200 0.165 0.000 0.828 96 S HN 0.555 nan 8.310 nan 0.000 0.497 97 Q N 3.163 122.814 119.800 -0.248 0.000 2.320 97 Q HA 0.123 4.464 4.340 0.001 0.000 0.201 97 Q C 2.069 177.944 176.000 -0.208 0.000 0.910 97 Q CA -0.301 55.175 55.803 -0.546 0.000 0.946 97 Q CB 0.139 28.471 28.738 -0.677 0.000 1.062 97 Q HN 0.673 nan 8.270 nan 0.000 0.503 98 R N 0.663 121.127 120.500 -0.059 0.000 2.115 98 R HA -0.207 4.134 4.340 0.001 0.000 0.239 98 R C 2.060 178.407 176.300 0.079 0.000 1.133 98 R CA 1.867 57.993 56.100 0.045 0.000 0.935 98 R CB -0.658 29.640 30.300 -0.003 0.000 0.853 98 R HN 0.283 nan 8.270 nan 0.000 0.433 99 V N 0.809 120.778 119.914 0.092 0.000 2.546 99 V HA -0.218 3.903 4.120 0.001 0.000 0.254 99 V C 2.107 178.280 176.094 0.132 0.000 1.076 99 V CA 2.256 64.632 62.300 0.127 0.000 1.087 99 V CB -0.389 31.538 31.823 0.173 0.000 0.674 99 V HN 0.556 nan 8.190 nan 0.000 0.470 100 A N -0.800 122.086 122.820 0.109 0.000 2.132 100 A HA 0.142 4.463 4.320 0.001 0.000 0.213 100 A C 1.952 179.547 177.584 0.018 0.000 1.154 100 A CA 0.877 52.967 52.037 0.089 0.000 0.753 100 A CB -0.242 18.787 19.000 0.048 0.000 0.826 100 A HN 0.499 nan 8.150 nan 0.000 0.469 101 I N -0.079 120.493 120.570 0.002 0.000 2.406 101 I HA -0.107 4.064 4.170 0.001 0.000 0.249 101 I C 2.170 178.291 176.117 0.007 0.000 1.122 101 I CA 1.119 62.409 61.300 -0.017 0.000 1.431 101 I CB -1.367 36.611 38.000 -0.036 0.000 1.087 101 I HN 0.425 nan 8.210 nan 0.000 0.424 102 E N 1.166 121.397 120.200 0.052 0.000 2.015 102 E HA -0.105 4.246 4.350 0.001 0.000 0.191 102 E C 0.412 177.036 176.600 0.040 0.000 0.991 102 E CA 1.047 57.479 56.400 0.052 0.000 0.802 102 E CB 0.133 29.878 29.700 0.074 0.000 0.759 102 E HN 0.374 nan 8.360 nan 0.000 0.447 103 K N -0.248 120.183 120.400 0.051 0.000 2.307 103 K HA 0.382 4.702 4.320 0.001 0.000 0.263 103 K C -0.009 176.622 176.600 0.051 0.000 0.973 103 K CA -0.190 56.125 56.287 0.046 0.000 0.846 103 K CB 1.916 34.446 32.500 0.051 0.000 1.100 103 K HN 0.006 nan 8.250 nan 0.000 0.438 104 A N 3.037 125.880 122.820 0.038 0.000 2.067 104 A HA -0.140 4.181 4.320 0.001 0.000 0.219 104 A C 1.315 178.928 177.584 0.049 0.000 1.158 104 A CA 1.186 53.246 52.037 0.039 0.000 0.661 104 A CB -0.321 18.694 19.000 0.025 0.000 0.801 104 A HN 0.842 nan 8.150 nan 0.000 0.452 105 E N 0.458 120.685 120.200 0.044 0.000 2.265 105 E HA 0.003 4.354 4.350 0.001 0.000 0.196 105 E C 1.735 178.368 176.600 0.055 0.000 0.996 105 E CA 1.060 57.485 56.400 0.042 0.000 0.832 105 E CB -0.423 29.296 29.700 0.031 0.000 0.756 105 E HN 0.583 nan 8.360 nan 0.000 0.491 106 A N 0.840 123.710 122.820 0.084 0.000 2.169 106 A HA 0.024 4.345 4.320 0.001 0.000 0.212 106 A C 1.766 179.472 177.584 0.202 0.000 1.153 106 A CA 0.225 52.337 52.037 0.124 0.000 0.756 106 A CB -0.114 18.990 19.000 0.172 0.000 0.813 106 A HN 0.057 nan 8.150 nan 0.000 0.471 107 R N -0.314 120.287 120.500 0.168 0.000 2.152 107 R HA -0.139 4.202 4.340 0.001 0.000 0.232 107 R C 1.951 178.358 176.300 0.179 0.000 1.117 107 R CA 1.340 57.556 56.100 0.194 0.000 0.981 107 R CB -0.102 30.260 30.300 0.103 0.000 0.870 107 R HN 0.510 nan 8.270 nan 0.000 0.451 108 E N 1.031 121.292 120.200 0.102 0.000 2.072 108 E HA -0.136 4.215 4.350 0.001 0.000 0.191 108 E C 1.751 178.366 176.600 0.025 0.000 0.985 108 E CA 1.893 58.328 56.400 0.058 0.000 0.801 108 E CB -0.101 29.616 29.700 0.029 0.000 0.750 108 E HN 0.269 nan 8.360 nan 0.000 0.452 109 S N -1.095 114.577 115.700 -0.046 0.000 2.500 109 S HA -0.097 4.374 4.470 0.001 0.000 0.239 109 S C 1.693 176.085 174.600 -0.347 0.000 0.989 109 S CA 0.878 58.950 58.200 -0.214 0.000 0.951 109 S CB -0.537 62.469 63.200 -0.325 0.000 0.759 109 S HN 0.270 nan 8.310 nan 0.000 0.523 110 F N 1.298 121.260 119.950 0.020 0.000 2.453 110 F HA 0.488 5.016 4.527 0.001 0.000 0.284 110 F C 2.720 178.532 175.800 0.019 0.000 1.065 110 F CA 0.157 58.169 58.000 0.020 0.000 1.411 110 F CB -0.720 38.291 39.000 0.018 0.000 1.131 110 F HN 0.233 nan 8.300 nan 0.000 0.582 111 A N 0.420 123.359 122.820 0.198 0.000 1.978 111 A HA -0.200 4.121 4.320 0.001 0.000 0.220 111 A C 2.093 179.723 177.584 0.076 0.000 1.170 111 A CA 1.557 53.663 52.037 0.116 0.000 0.636 111 A CB -1.064 17.988 19.000 0.088 0.000 0.810 111 A HN 0.347 nan 8.150 nan 0.000 0.448 112 I N -0.191 120.412 120.570 0.055 0.000 2.236 112 I HA -0.229 3.942 4.170 0.001 0.000 0.249 112 I C 2.256 178.398 176.117 0.041 0.000 1.102 112 I CA 1.381 62.701 61.300 0.034 0.000 1.365 112 I CB -0.194 37.812 38.000 0.011 0.000 1.051 112 I HN 0.135 nan 8.210 nan 0.000 0.420 113 V N 0.581 120.528 119.914 0.055 0.000 2.282 113 V HA -0.332 3.788 4.120 0.001 0.000 0.249 113 V C 2.700 178.827 176.094 0.056 0.000 1.057 113 V CA 2.331 64.668 62.300 0.061 0.000 1.032 113 V CB -0.820 31.055 31.823 0.087 0.000 0.645 113 V HN 0.415 nan 8.190 nan 0.000 0.447 114 R N 0.209 120.745 120.500 0.059 0.000 2.148 114 R HA -0.040 4.301 4.340 0.001 0.000 0.223 114 R C 2.177 178.499 176.300 0.038 0.000 1.088 114 R CA 1.274 57.402 56.100 0.047 0.000 0.985 114 R CB -0.434 29.894 30.300 0.047 0.000 0.880 114 R HN 0.398 nan 8.270 nan 0.000 0.451 115 K N -0.681 119.741 120.400 0.037 0.000 2.057 115 K HA -0.079 4.242 4.320 0.001 0.000 0.207 115 K C 1.630 178.247 176.600 0.028 0.000 1.049 115 K CA 1.585 57.890 56.287 0.030 0.000 0.931 115 K CB -0.275 32.242 32.500 0.028 0.000 0.714 115 K HN 0.105 nan 8.250 nan 0.000 0.440 116 V N -0.032 119.900 119.914 0.031 0.000 3.590 116 V HA 0.142 4.263 4.120 0.001 0.000 0.265 116 V C 0.071 176.185 176.094 0.034 0.000 1.239 116 V CA 0.447 62.765 62.300 0.031 0.000 1.117 116 V CB 0.542 32.385 31.823 0.033 0.000 0.818 116 V HN 0.219 nan 8.190 nan 0.000 0.451 117 A N 0.848 123.689 122.820 0.035 0.000 3.030 117 A HA 0.585 4.905 4.320 0.001 0.000 0.335 117 A C -1.648 175.952 177.584 0.028 0.000 1.089 117 A CA -0.813 51.244 52.037 0.033 0.000 0.807 117 A CB 0.522 19.545 19.000 0.039 0.000 1.099 117 A HN 0.269 nan 8.150 nan 0.000 0.474 118 P HA -0.105 nan 4.420 nan 0.000 0.223 118 P C 1.257 178.568 177.300 0.020 0.000 1.151 118 P CA 1.950 65.063 63.100 0.021 0.000 0.787 118 P CB 0.193 31.903 31.700 0.017 0.000 0.788 119 T N -2.945 111.618 114.554 0.016 0.000 3.018 119 T HA 0.152 4.503 4.350 0.001 0.000 0.246 119 T C 1.252 175.960 174.700 0.013 0.000 1.026 119 T CA -0.258 61.851 62.100 0.015 0.000 1.081 119 T CB -1.088 67.786 68.868 0.009 0.000 0.970 119 T HN 0.089 nan 8.240 nan 0.000 0.475 120 I N 0.995 121.567 120.570 0.003 0.000 2.892 120 I HA 0.389 4.559 4.170 0.001 0.000 0.287 120 I C -2.830 173.282 176.117 -0.009 0.000 1.205 120 I CA -2.266 59.023 61.300 -0.017 0.000 1.409 120 I CB -0.294 37.683 38.000 -0.038 0.000 1.367 120 I HN -0.141 nan 8.210 nan 0.000 0.597 121 P HA 0.211 nan 4.420 nan 0.000 0.267 121 P C -0.786 176.507 177.300 -0.012 0.000 1.209 121 P CA 0.137 63.243 63.100 0.009 0.000 0.763 121 P CB 0.419 32.104 31.700 -0.025 0.000 0.816 122 I N 4.906 125.510 120.570 0.056 0.000 2.441 122 I HA 0.359 4.530 4.170 0.001 0.000 0.295 122 I C 0.222 176.405 176.117 0.109 0.000 0.994 122 I CA -0.803 60.536 61.300 0.065 0.000 1.144 122 I CB 1.352 39.390 38.000 0.062 0.000 1.314 122 I HN 0.210 nan 8.210 nan 0.000 0.445 123 I N 4.775 125.417 120.570 0.119 0.000 2.389 123 I HA 0.505 4.676 4.170 0.001 0.000 0.288 123 I C 0.625 176.797 176.117 0.092 0.000 0.999 123 I CA -0.237 61.152 61.300 0.148 0.000 1.129 123 I CB 1.647 39.788 38.000 0.234 0.000 1.288 123 I HN 0.638 nan 8.210 nan 0.000 0.444 124 A N 5.115 127.961 122.820 0.043 0.000 2.310 124 A HA 0.550 4.871 4.320 0.001 0.000 0.260 124 A C 0.021 177.579 177.584 -0.043 0.000 1.112 124 A CA -0.184 51.837 52.037 -0.027 0.000 0.804 124 A CB 0.346 19.296 19.000 -0.083 0.000 1.081 124 A HN 0.757 nan 8.150 nan 0.000 0.499 125 N N -0.234 118.399 118.700 -0.113 0.000 2.455 125 N HA 0.518 5.259 4.740 0.001 0.000 0.285 125 N C -2.034 173.363 175.510 -0.189 0.000 1.080 125 N CA -0.233 52.764 53.050 -0.088 0.000 0.932 125 N CB 1.184 39.687 38.487 0.026 0.000 1.610 125 N HN 0.574 nan 8.380 nan 0.000 0.493 126 L N 1.055 122.113 121.223 -0.275 0.000 2.434 126 L HA 0.580 4.920 4.340 0.001 0.000 0.260 126 L C 0.694 177.215 176.870 -0.582 0.000 0.983 126 L CA -1.095 53.511 54.840 -0.391 0.000 0.820 126 L CB 2.183 43.905 42.059 -0.562 0.000 1.361 126 L HN 0.527 nan 8.230 nan 0.000 0.410 127 G N 0.615 108.973 108.800 -0.737 0.000 2.390 127 G HA2 0.335 4.295 3.960 0.001 0.000 0.270 127 G HA3 0.335 4.295 3.960 0.001 0.000 0.270 127 G C 0.575 175.138 174.900 -0.562 0.000 1.211 127 G CA -0.426 44.006 45.100 -1.114 0.000 0.842 127 G HN 0.692 nan 8.290 nan 0.000 0.519 128 M N 3.927 123.266 119.600 -0.435 0.000 2.108 128 M HA -0.084 4.397 4.480 0.001 0.000 0.257 128 M C -0.043 175.997 176.300 -0.432 0.000 1.071 128 M CA 1.818 56.933 55.300 -0.309 0.000 1.093 128 M CB -0.703 31.793 32.600 -0.174 0.000 1.345 128 M HN 0.418 nan 8.290 nan 0.000 0.403 129 P HA -0.154 nan 4.420 nan 0.000 0.219 129 P C 1.081 178.188 177.300 -0.322 0.000 1.146 129 P CA 1.261 64.080 63.100 -0.468 0.000 0.808 129 P CB -0.216 31.282 31.700 -0.337 0.000 0.779 130 Q N -0.143 119.431 119.800 -0.376 0.000 2.170 130 Q HA -0.050 4.291 4.340 0.001 0.000 0.203 130 Q C 2.289 178.153 176.000 -0.227 0.000 0.976 130 Q CA 1.069 56.582 55.803 -0.483 0.000 0.858 130 Q CB -1.316 26.799 28.738 -1.039 0.000 0.907 130 Q HN 0.279 nan 8.270 nan 0.000 0.433 131 L N -0.814 120.317 121.223 -0.154 0.000 2.265 131 L HA -0.143 4.198 4.340 0.001 0.000 0.215 131 L C 1.700 178.516 176.870 -0.090 0.000 1.117 131 L CA 0.522 55.315 54.840 -0.078 0.000 0.782 131 L CB -0.090 41.884 42.059 -0.142 0.000 0.914 131 L HN 0.097 nan 8.230 nan 0.000 0.441 132 V N -1.253 118.614 119.914 -0.078 0.000 2.878 132 V HA -0.111 4.010 4.120 0.001 0.000 0.250 132 V C 1.548 177.706 176.094 0.108 0.000 1.075 132 V CA 1.038 63.382 62.300 0.074 0.000 1.096 132 V CB -0.222 31.592 31.823 -0.015 0.000 0.724 132 V HN 0.312 nan 8.190 nan 0.000 0.467 133 K N 0.726 121.146 120.400 0.033 0.000 2.708 133 K HA 0.376 4.696 4.320 0.001 0.000 0.219 133 K C 1.086 177.769 176.600 0.139 0.000 1.068 133 K CA 0.528 56.848 56.287 0.056 0.000 1.212 133 K CB 0.178 32.677 32.500 -0.003 0.000 0.978 133 K HN 0.469 nan 8.250 nan 0.000 0.475 134 G N 0.858 109.757 108.800 0.165 0.000 2.149 134 G HA2 -0.279 3.682 3.960 0.001 0.000 0.235 134 G HA3 -0.279 3.682 3.960 0.001 0.000 0.235 134 G C -0.486 174.563 174.900 0.248 0.000 1.018 134 G CA -0.260 44.948 45.100 0.179 0.000 0.728 134 G HN 0.251 nan 8.290 nan 0.000 0.508 135 Y N 0.269 120.588 120.300 0.031 0.000 2.301 135 Y HA 0.598 5.148 4.550 0.001 0.000 0.325 135 Y C 1.096 177.024 175.900 0.046 0.000 1.203 135 Y CA 0.168 58.305 58.100 0.061 0.000 1.255 135 Y CB 1.748 40.270 38.460 0.103 0.000 1.232 135 Y HN 0.406 nan 8.280 nan 0.000 0.501 136 G N 0.849 109.734 108.800 0.141 0.000 2.911 136 G HA2 0.292 4.252 3.960 0.001 0.000 0.299 136 G HA3 0.292 4.252 3.960 0.001 0.000 0.299 136 G C -0.136 174.757 174.900 -0.012 0.000 1.283 136 G CA -0.729 44.371 45.100 0.001 0.000 0.805 136 G HN 0.591 nan 8.290 nan 0.000 0.548 137 L N -0.066 121.097 121.223 -0.100 0.000 2.064 137 L HA -0.125 4.216 4.340 0.001 0.000 0.216 137 L C 2.535 179.420 176.870 0.026 0.000 1.077 137 L CA 2.859 57.654 54.840 -0.075 0.000 0.766 137 L CB -0.287 41.724 42.059 -0.080 0.000 0.890 137 L HN 0.543 nan 8.230 nan 0.000 0.435 138 K N -0.362 120.042 120.400 0.007 0.000 2.062 138 K HA -0.117 4.204 4.320 0.001 0.000 0.205 138 K C 1.954 178.556 176.600 0.004 0.000 1.051 138 K CA 1.435 57.721 56.287 -0.002 0.000 0.941 138 K CB -0.148 32.332 32.500 -0.033 0.000 0.719 138 K HN 0.374 nan 8.250 nan 0.000 0.440 139 E N -0.490 119.702 120.200 -0.013 0.000 2.118 139 E HA -0.120 4.230 4.350 0.001 0.000 0.195 139 E C 1.736 178.372 176.600 0.060 0.000 0.992 139 E CA 1.383 57.743 56.400 -0.066 0.000 0.804 139 E CB -0.275 29.257 29.700 -0.279 0.000 0.741 139 E HN 0.292 nan 8.360 nan 0.000 0.458 140 F N 0.848 120.772 119.950 -0.044 0.000 2.102 140 F HA -0.211 4.317 4.527 0.001 0.000 0.298 140 F C 2.458 178.231 175.800 -0.045 0.000 1.105 140 F CA 1.241 59.222 58.000 -0.031 0.000 1.239 140 F CB -0.066 38.915 39.000 -0.032 0.000 0.991 140 F HN 0.008 nan 8.300 nan 0.000 0.474 141 Q N -0.108 119.774 119.800 0.137 0.000 2.124 141 Q HA -0.220 4.121 4.340 0.001 0.000 0.202 141 Q C 1.604 177.608 176.000 0.007 0.000 0.977 141 Q CA 1.748 57.582 55.803 0.051 0.000 0.850 141 Q CB -0.224 28.532 28.738 0.030 0.000 0.901 141 Q HN 0.358 nan 8.270 nan 0.000 0.429 142 D N 0.155 120.548 120.400 -0.011 0.000 2.092 142 D HA -0.162 4.479 4.640 0.001 0.000 0.193 142 D C 1.742 178.005 176.300 -0.063 0.000 0.994 142 D CA 1.547 55.523 54.000 -0.040 0.000 0.828 142 D CB -0.153 40.609 40.800 -0.062 0.000 0.963 142 D HN 0.291 nan 8.370 nan 0.000 0.450 143 A N 0.115 122.876 122.820 -0.097 0.000 1.902 143 A HA -0.161 4.160 4.320 0.001 0.000 0.217 143 A C 2.291 179.812 177.584 -0.105 0.000 1.181 143 A CA 1.118 53.064 52.037 -0.152 0.000 0.623 143 A CB -0.804 18.058 19.000 -0.229 0.000 0.818 143 A HN 0.225 nan 8.150 nan 0.000 0.443 144 I N 0.019 120.550 120.570 -0.066 0.000 2.113 144 I HA -0.320 3.850 4.170 0.001 0.000 0.238 144 I C 2.683 178.790 176.117 -0.016 0.000 1.070 144 I CA 1.964 63.246 61.300 -0.031 0.000 1.332 144 I CB -0.376 37.621 38.000 -0.005 0.000 1.044 144 I HN 0.583 nan 8.210 nan 0.000 0.402 145 Q N 0.708 120.501 119.800 -0.013 0.000 2.472 145 Q HA -0.114 4.227 4.340 0.001 0.000 0.208 145 Q C 1.920 177.920 176.000 0.000 0.000 0.958 145 Q CA 1.041 56.842 55.803 -0.003 0.000 0.932 145 Q CB -0.709 28.028 28.738 -0.002 0.000 1.007 145 Q HN 0.581 nan 8.270 nan 0.000 0.508 146 M N 0.849 120.444 119.600 -0.009 0.000 2.374 146 M HA 0.033 4.514 4.480 0.001 0.000 0.264 146 M C 0.892 177.210 176.300 0.031 0.000 1.067 146 M CA 1.464 56.767 55.300 0.004 0.000 1.103 146 M CB 0.183 32.770 32.600 -0.022 0.000 1.402 146 M HN 0.509 nan 8.290 nan 0.000 0.444 147 I N -3.769 116.818 120.570 0.027 0.000 4.219 147 I HA 0.339 4.509 4.170 0.001 0.000 0.329 147 I C -0.709 175.431 176.117 0.039 0.000 1.427 147 I CA -0.381 60.949 61.300 0.050 0.000 1.151 147 I CB -0.079 37.965 38.000 0.073 0.000 1.369 147 I HN 0.136 nan 8.210 nan 0.000 0.521 148 E N 2.160 122.376 120.200 0.026 0.000 2.252 148 E HA -0.190 4.161 4.350 0.001 0.000 0.218 148 E C 0.523 177.141 176.600 0.030 0.000 1.253 148 E CA 0.351 56.765 56.400 0.024 0.000 0.705 148 E CB -0.885 28.830 29.700 0.026 0.000 1.172 148 E HN 0.739 nan 8.360 nan 0.000 0.369 149 A N 0.863 123.698 122.820 0.026 0.000 2.483 149 A HA 0.025 4.346 4.320 0.001 0.000 0.238 149 A C 0.978 178.585 177.584 0.039 0.000 1.070 149 A CA 0.149 52.208 52.037 0.037 0.000 0.770 149 A CB 0.380 19.394 19.000 0.023 0.000 1.008 149 A HN 0.315 nan 8.150 nan 0.000 0.497 150 D N 0.296 120.741 120.400 0.074 0.000 2.349 150 D HA 0.359 5.000 4.640 0.001 0.000 0.215 150 D C 0.490 176.803 176.300 0.021 0.000 1.016 150 D CA 1.487 55.536 54.000 0.080 0.000 0.870 150 D CB 0.387 41.291 40.800 0.173 0.000 0.917 150 D HN 0.746 nan 8.370 nan 0.000 0.524 151 A N 0.321 123.162 122.820 0.035 0.000 2.544 151 A HA 0.568 4.888 4.320 0.001 0.000 0.291 151 A C -1.873 175.726 177.584 0.026 0.000 1.055 151 A CA -0.673 51.338 52.037 -0.043 0.000 0.651 151 A CB 1.084 20.059 19.000 -0.041 0.000 1.296 151 A HN 0.062 nan 8.150 nan 0.000 0.431 152 I N 0.496 121.070 120.570 0.007 0.000 2.465 152 I HA 0.733 4.904 4.170 0.001 0.000 0.291 152 I C 0.067 176.208 176.117 0.039 0.000 1.014 152 I CA -0.672 60.634 61.300 0.010 0.000 1.093 152 I CB 1.717 39.703 38.000 -0.023 0.000 1.267 152 I HN 1.065 nan 8.210 nan 0.000 0.431 153 A N 7.226 130.068 122.820 0.037 0.000 2.276 153 A HA 0.679 4.999 4.320 0.001 0.000 0.316 153 A C -1.010 176.576 177.584 0.004 0.000 1.229 153 A CA -0.453 51.624 52.037 0.066 0.000 0.851 153 A CB 0.985 20.052 19.000 0.112 0.000 1.165 153 A HN 0.477 nan 8.150 nan 0.000 0.513 154 V N 5.607 125.534 119.914 0.022 0.000 2.347 154 V HA 0.273 4.394 4.120 0.001 0.000 0.280 154 V C 0.289 176.385 176.094 0.005 0.000 1.021 154 V CA -0.618 61.657 62.300 -0.041 0.000 0.847 154 V CB 0.818 32.661 31.823 0.034 0.000 0.990 154 V HN 1.001 nan 8.190 nan 0.000 0.444 155 H N 5.063 124.131 119.070 -0.003 0.000 2.525 155 H HA 0.619 5.176 4.556 0.001 0.000 0.339 155 H C -1.164 174.199 175.328 0.059 0.000 1.109 155 H CA -0.966 55.088 56.048 0.010 0.000 1.352 155 H CB 1.449 31.183 29.762 -0.046 0.000 1.461 155 H HN 0.466 nan 8.280 nan 0.000 0.533 156 L N 3.786 125.165 121.223 0.260 0.000 2.272 156 L HA 0.149 4.490 4.340 0.001 0.000 0.289 156 L C 0.083 177.078 176.870 0.207 0.000 1.032 156 L CA -0.690 54.314 54.840 0.274 0.000 0.810 156 L CB 0.824 42.991 42.059 0.180 0.000 1.205 156 L HN 0.746 nan 8.230 nan 0.000 0.422 157 N N 3.101 121.962 118.700 0.268 0.000 2.646 157 N HA 0.157 4.897 4.740 0.001 0.000 0.296 157 N C -2.413 173.129 175.510 0.053 0.000 1.886 157 N CA -1.461 51.647 53.050 0.097 0.000 0.855 157 N CB 0.569 39.052 38.487 -0.007 0.000 1.336 157 N HN 0.198 nan 8.380 nan 0.000 0.496 158 P HA -0.042 nan 4.420 nan 0.000 0.217 158 P C 1.410 178.631 177.300 -0.132 0.000 1.151 158 P CA 1.319 64.245 63.100 -0.291 0.000 0.828 158 P CB 0.271 31.546 31.700 -0.708 0.000 0.788 159 A N 0.771 123.554 122.820 -0.062 0.000 1.873 159 A HA -0.281 4.040 4.320 0.001 0.000 0.218 159 A C 2.559 180.198 177.584 0.093 0.000 1.193 159 A CA 2.362 54.407 52.037 0.012 0.000 0.629 159 A CB -1.801 17.291 19.000 0.153 0.000 0.826 159 A HN 0.258 nan 8.150 nan 0.000 0.447 160 Q N -0.912 118.949 119.800 0.102 0.000 2.061 160 Q HA -0.238 4.102 4.340 0.001 0.000 0.204 160 Q C 1.905 177.952 176.000 0.078 0.000 0.984 160 Q CA 1.803 57.683 55.803 0.127 0.000 0.846 160 Q CB -0.197 28.567 28.738 0.042 0.000 0.902 160 Q HN 0.652 nan 8.270 nan 0.000 0.421 161 E N -0.011 120.209 120.200 0.032 0.000 2.085 161 E HA -0.163 4.187 4.350 0.001 0.000 0.194 161 E C 2.198 178.749 176.600 -0.082 0.000 0.994 161 E CA 1.152 57.562 56.400 0.016 0.000 0.801 161 E CB -0.341 29.407 29.700 0.080 0.000 0.743 161 E HN 0.268 nan 8.360 nan 0.000 0.453 162 V N 0.559 120.350 119.914 -0.204 0.000 2.282 162 V HA -0.250 3.871 4.120 0.001 0.000 0.249 162 V C 1.977 177.718 176.094 -0.590 0.000 1.057 162 V CA 1.869 63.878 62.300 -0.486 0.000 1.032 162 V CB -0.482 30.856 31.823 -0.809 0.000 0.645 162 V HN 0.146 nan 8.190 nan 0.000 0.447 163 F N -1.122 118.722 119.950 -0.176 0.000 2.754 163 F HA 0.231 4.758 4.527 0.001 0.000 0.297 163 F C 1.359 177.091 175.800 -0.113 0.000 1.122 163 F CA -0.265 57.628 58.000 -0.179 0.000 1.400 163 F CB -0.251 38.648 39.000 -0.167 0.000 1.117 163 F HN 0.100 nan 8.300 nan 0.000 0.587 164 Q N 2.459 122.305 119.800 0.077 0.000 2.304 164 Q HA -0.065 4.275 4.340 0.001 0.000 0.301 164 Q C -1.631 174.369 176.000 0.001 0.000 1.063 164 Q CA -0.937 54.906 55.803 0.067 0.000 0.947 164 Q CB 0.969 29.749 28.738 0.070 0.000 1.201 164 Q HN -0.021 nan 8.270 nan 0.000 0.389 165 P HA -0.169 nan 4.420 nan 0.000 0.220 165 P C -0.526 176.767 177.300 -0.013 0.000 1.148 165 P CA 1.501 64.588 63.100 -0.022 0.000 0.803 165 P CB 0.154 31.854 31.700 -0.001 0.000 0.782 166 E N -1.658 118.544 120.200 0.004 0.000 2.660 166 E HA 0.307 4.658 4.350 0.001 0.000 0.216 166 E C 0.933 177.538 176.600 0.008 0.000 0.986 166 E CA -0.459 55.946 56.400 0.008 0.000 1.037 166 E CB -0.125 29.584 29.700 0.015 0.000 1.041 166 E HN -0.059 nan 8.360 nan 0.000 0.480 167 G N 1.578 110.379 108.800 0.002 0.000 2.484 167 G HA2 0.031 3.991 3.960 0.001 0.000 0.235 167 G HA3 0.031 3.991 3.960 0.001 0.000 0.235 167 G C -0.460 174.437 174.900 -0.004 0.000 1.282 167 G CA -0.315 44.787 45.100 0.003 0.000 0.857 167 G HN 0.162 nan 8.290 nan 0.000 0.571 168 E N 1.997 122.201 120.200 0.007 0.000 2.267 168 E HA 0.224 4.575 4.350 0.001 0.000 0.241 168 E C -2.256 174.363 176.600 0.031 0.000 0.950 168 E CA -1.564 54.836 56.400 0.000 0.000 0.776 168 E CB 1.986 31.674 29.700 -0.021 0.000 1.207 168 E HN 0.267 nan 8.360 nan 0.000 0.436 169 P HA 0.152 nan 4.420 nan 0.000 0.225 169 P C -0.992 176.402 177.300 0.157 0.000 1.830 169 P CA -0.214 62.957 63.100 0.117 0.000 1.051 169 P CB 0.226 31.923 31.700 -0.006 0.000 1.929 170 E N 1.331 121.617 120.200 0.142 0.000 2.220 170 E HA 0.298 4.649 4.350 0.001 0.000 0.256 170 E C -1.111 175.449 176.600 -0.066 0.000 0.881 170 E CA -0.459 55.979 56.400 0.064 0.000 0.766 170 E CB 1.243 30.928 29.700 -0.024 0.000 1.187 170 E HN 0.241 nan 8.360 nan 0.000 0.419 171 Y N 1.460 121.759 120.300 -0.001 0.000 2.629 171 Y HA 0.165 4.716 4.550 0.001 0.000 0.282 171 Y C -0.226 175.679 175.900 0.007 0.000 0.994 171 Y CA -0.682 57.414 58.100 -0.005 0.000 1.126 171 Y CB 0.695 39.152 38.460 -0.005 0.000 1.187 171 Y HN 0.440 nan 8.280 nan 0.000 0.600 172 Q N 0.550 120.411 119.800 0.102 0.000 2.333 172 Q HA -0.029 4.312 4.340 0.001 0.000 0.299 172 Q C 1.582 177.633 176.000 0.086 0.000 1.067 172 Q CA 0.262 56.133 55.803 0.113 0.000 0.943 172 Q CB 0.734 29.562 28.738 0.151 0.000 1.233 172 Q HN 0.566 nan 8.270 nan 0.000 0.401 173 I N 2.568 123.188 120.570 0.084 0.000 2.335 173 I HA -0.307 3.863 4.170 0.001 0.000 0.251 173 I C 1.578 177.686 176.117 -0.015 0.000 1.129 173 I CA 1.481 62.794 61.300 0.022 0.000 1.402 173 I CB -0.322 37.719 38.000 0.069 0.000 1.069 173 I HN 0.860 nan 8.210 nan 0.000 0.424 174 Y N 1.236 121.515 120.300 -0.035 0.000 2.315 174 Y HA -0.235 4.316 4.550 0.001 0.000 0.288 174 Y C 2.203 178.062 175.900 -0.067 0.000 1.154 174 Y CA 1.469 59.550 58.100 -0.031 0.000 1.229 174 Y CB -0.717 37.735 38.460 -0.013 0.000 0.980 174 Y HN 0.176 nan 8.280 nan 0.000 0.540 175 A N 0.869 123.375 122.820 -0.523 0.000 2.019 175 A HA -0.105 4.216 4.320 0.001 0.000 0.219 175 A C 2.243 179.567 177.584 -0.433 0.000 1.164 175 A CA 1.660 53.354 52.037 -0.571 0.000 0.644 175 A CB -0.908 17.896 19.000 -0.326 0.000 0.805 175 A HN 0.621 nan 8.150 nan 0.000 0.449 176 L N -1.275 119.703 121.223 -0.407 0.000 2.095 176 L HA -0.129 4.212 4.340 0.001 0.000 0.204 176 L C 2.504 179.178 176.870 -0.327 0.000 1.080 176 L CA 1.287 55.827 54.840 -0.499 0.000 0.759 176 L CB -0.577 40.874 42.059 -1.013 0.000 0.914 176 L HN 0.428 nan 8.230 nan 0.000 0.439 177 E N 0.359 120.449 120.200 -0.183 0.000 2.097 177 E HA -0.295 4.056 4.350 0.001 0.000 0.196 177 E C 2.133 178.682 176.600 -0.085 0.000 1.000 177 E CA 1.524 57.952 56.400 0.047 0.000 0.804 177 E CB -0.005 29.759 29.700 0.105 0.000 0.740 177 E HN 0.268 nan 8.360 nan 0.000 0.454 178 K N 0.606 120.847 120.400 -0.266 0.000 2.026 178 K HA -0.117 4.204 4.320 0.001 0.000 0.208 178 K C 2.152 178.591 176.600 -0.267 0.000 1.048 178 K CA 0.826 56.941 56.287 -0.287 0.000 0.929 178 K CB -0.115 32.112 32.500 -0.455 0.000 0.713 178 K HN 0.100 nan 8.250 nan 0.000 0.439 179 L N 0.915 121.976 121.223 -0.269 0.000 2.012 179 L HA -0.236 4.105 4.340 0.001 0.000 0.210 179 L C 2.722 179.487 176.870 -0.175 0.000 1.073 179 L CA 1.492 56.182 54.840 -0.250 0.000 0.748 179 L CB -0.387 41.569 42.059 -0.172 0.000 0.891 179 L HN 0.320 nan 8.230 nan 0.000 0.431 180 R N -0.064 120.388 120.500 -0.080 0.000 2.091 180 R HA -0.207 4.133 4.340 0.001 0.000 0.238 180 R C 1.706 177.967 176.300 -0.065 0.000 1.136 180 R CA 2.050 58.140 56.100 -0.017 0.000 0.959 180 R CB -0.220 30.146 30.300 0.109 0.000 0.856 180 R HN 0.420 nan 8.270 nan 0.000 0.437 181 D N 0.351 120.700 120.400 -0.085 0.000 2.144 181 D HA -0.105 4.535 4.640 0.001 0.000 0.200 181 D C 1.898 178.114 176.300 -0.140 0.000 0.978 181 D CA 1.038 54.981 54.000 -0.095 0.000 0.833 181 D CB -0.108 40.642 40.800 -0.084 0.000 0.961 181 D HN 0.324 nan 8.370 nan 0.000 0.470 182 I N 0.942 121.380 120.570 -0.221 0.000 2.394 182 I HA -0.215 3.955 4.170 0.001 0.000 0.251 182 I C 2.261 178.256 176.117 -0.204 0.000 1.136 182 I CA 0.920 62.046 61.300 -0.291 0.000 1.425 182 I CB -0.186 37.455 38.000 -0.598 0.000 1.079 182 I HN -0.014 nan 8.210 nan 0.000 0.425 183 S N 0.486 116.089 115.700 -0.163 0.000 2.447 183 S HA -0.110 4.361 4.470 0.001 0.000 0.233 183 S C 1.940 176.487 174.600 -0.088 0.000 1.006 183 S CA 0.431 58.566 58.200 -0.108 0.000 0.957 183 S CB -0.204 62.942 63.200 -0.089 0.000 0.773 183 S HN 0.243 nan 8.310 nan 0.000 0.507 184 K N 2.344 122.693 120.400 -0.086 0.000 2.059 184 K HA -0.142 4.179 4.320 0.001 0.000 0.212 184 K C 1.441 178.004 176.600 -0.062 0.000 1.050 184 K CA 1.929 58.175 56.287 -0.068 0.000 0.927 184 K CB -0.452 32.010 32.500 -0.063 0.000 0.714 184 K HN 0.910 nan 8.250 nan 0.000 0.447 185 E N -0.105 120.054 120.200 -0.067 0.000 3.105 185 E HA 0.136 4.486 4.350 0.001 0.000 0.198 185 E C -0.540 176.031 176.600 -0.049 0.000 0.976 185 E CA -0.317 56.050 56.400 -0.054 0.000 1.219 185 E CB -0.029 29.642 29.700 -0.049 0.000 1.081 185 E HN -0.090 nan 8.360 nan 0.000 0.464 186 L N 2.362 123.553 121.223 -0.053 0.000 2.325 186 L HA 0.188 4.529 4.340 0.001 0.000 0.279 186 L C 1.376 178.219 176.870 -0.044 0.000 1.054 186 L CA 0.053 54.871 54.840 -0.035 0.000 0.804 186 L CB 1.765 43.808 42.059 -0.026 0.000 1.200 186 L HN 0.167 nan 8.230 nan 0.000 0.436 187 S N 1.778 117.457 115.700 -0.035 0.000 2.489 187 S HA 0.083 4.553 4.470 0.001 0.000 0.228 187 S C 0.402 174.961 174.600 -0.069 0.000 0.995 187 S CA 0.358 58.532 58.200 -0.044 0.000 0.934 187 S CB -0.510 62.672 63.200 -0.030 0.000 0.771 187 S HN 0.443 nan 8.310 nan 0.000 0.522 188 V N -2.446 117.419 119.914 -0.083 0.000 3.001 188 V HA 0.758 4.879 4.120 0.001 0.000 0.314 188 V C -3.224 172.750 176.094 -0.201 0.000 1.099 188 V CA -2.976 59.238 62.300 -0.144 0.000 0.989 188 V CB 1.088 32.844 31.823 -0.111 0.000 1.040 188 V HN -0.075 nan 8.190 nan 0.000 0.434 189 P HA 0.531 nan 4.420 nan 0.000 0.274 189 P C -0.792 176.351 177.300 -0.263 0.000 1.237 189 P CA -0.262 62.595 63.100 -0.406 0.000 0.793 189 P CB 0.542 31.742 31.700 -0.834 0.000 0.977 190 I N 1.631 122.114 120.570 -0.145 0.000 2.359 190 I HA 0.339 4.510 4.170 0.001 0.000 0.294 190 I C 0.135 176.244 176.117 -0.014 0.000 0.987 190 I CA -0.572 60.705 61.300 -0.038 0.000 1.225 190 I CB 0.816 38.817 38.000 0.002 0.000 1.366 190 I HN 0.095 nan 8.210 nan 0.000 0.466 191 I N 6.522 127.126 120.570 0.056 0.000 2.377 191 I HA 0.331 4.502 4.170 0.001 0.000 0.293 191 I C -0.492 175.659 176.117 0.057 0.000 0.987 191 I CA -0.858 60.495 61.300 0.089 0.000 1.185 191 I CB 1.743 39.870 38.000 0.213 0.000 1.341 191 I HN 0.158 nan 8.210 nan 0.000 0.455 192 V N 6.893 126.811 119.914 0.006 0.000 2.370 192 V HA 0.360 4.481 4.120 0.001 0.000 0.279 192 V C 0.011 176.202 176.094 0.161 0.000 1.029 192 V CA -0.602 61.745 62.300 0.080 0.000 0.870 192 V CB 1.144 33.018 31.823 0.084 0.000 0.984 192 V HN 0.769 nan 8.190 nan 0.000 0.451 193 K N 3.456 123.951 120.400 0.159 0.000 2.328 193 K HA 0.721 5.042 4.320 0.001 0.000 0.246 193 K C -0.487 176.202 176.600 0.148 0.000 0.955 193 K CA -0.871 55.512 56.287 0.160 0.000 0.817 193 K CB 2.779 35.364 32.500 0.141 0.000 1.208 193 K HN 0.391 nan 8.250 nan 0.000 0.432 194 E N 0.561 120.833 120.200 0.120 0.000 3.099 194 E HA 0.235 4.586 4.350 0.001 0.000 0.259 194 E C -0.481 176.143 176.600 0.041 0.000 1.274 194 E CA -0.224 56.230 56.400 0.090 0.000 1.111 194 E CB 1.220 30.967 29.700 0.078 0.000 1.327 194 E HN 0.750 nan 8.360 nan 0.000 0.652 195 S N -1.248 114.455 115.700 0.005 0.000 2.539 195 S HA 0.456 4.927 4.470 0.001 0.000 0.185 195 S C 0.493 175.133 174.600 0.066 0.000 1.181 195 S CA -0.035 58.114 58.200 -0.084 0.000 1.216 195 S CB 0.435 63.420 63.200 -0.359 0.000 1.476 195 S HN 0.756 nan 8.310 nan 0.000 0.395 196 G N 2.039 110.920 108.800 0.134 0.000 2.195 196 G HA2 -0.227 3.734 3.960 0.001 0.000 0.224 196 G HA3 -0.227 3.734 3.960 0.001 0.000 0.224 196 G C 0.475 175.453 174.900 0.130 0.000 0.990 196 G CA 0.136 45.350 45.100 0.190 0.000 0.639 196 G HN 0.549 nan 8.290 nan 0.000 0.514 197 N N 0.805 119.572 118.700 0.112 0.000 2.159 197 N HA 0.398 5.138 4.740 0.001 0.000 0.217 197 N C 0.980 176.513 175.510 0.039 0.000 1.223 197 N CA 0.920 54.036 53.050 0.110 0.000 0.896 197 N CB 1.668 40.289 38.487 0.222 0.000 1.064 197 N HN 1.526 nan 8.380 nan 0.000 0.518 198 G N 1.791 110.604 108.800 0.021 0.000 2.733 198 G HA2 -0.202 3.758 3.960 0.001 0.000 0.686 198 G HA3 -0.202 3.758 3.960 0.001 0.000 0.686 198 G C -0.798 174.106 174.900 0.005 0.000 1.373 198 G CA -0.771 44.316 45.100 -0.020 0.000 0.838 198 G HN 0.133 nan 8.290 nan 0.000 0.588 199 I N 1.782 122.349 120.570 -0.004 0.000 2.336 199 I HA 0.444 4.614 4.170 0.001 0.000 0.292 199 I C 1.138 177.246 176.117 -0.016 0.000 0.991 199 I CA -0.347 60.958 61.300 0.007 0.000 1.227 199 I CB 1.642 39.649 38.000 0.013 0.000 1.366 199 I HN 0.827 nan 8.210 nan 0.000 0.466 200 S N 6.105 121.814 115.700 0.015 0.000 2.681 200 S HA 0.326 4.796 4.470 0.001 0.000 0.270 200 S C 1.080 175.688 174.600 0.014 0.000 1.209 200 S CA -0.833 57.392 58.200 0.042 0.000 0.988 200 S CB 1.326 64.566 63.200 0.067 0.000 1.006 200 S HN 0.822 nan 8.310 nan 0.000 0.558 201 M N -0.686 118.940 119.600 0.043 0.000 2.254 201 M HA 0.033 4.514 4.480 0.001 0.000 0.265 201 M C 1.254 177.573 176.300 0.032 0.000 1.066 201 M CA 1.576 56.892 55.300 0.027 0.000 1.123 201 M CB -0.851 31.794 32.600 0.075 0.000 1.388 201 M HN 0.645 nan 8.290 nan 0.000 0.425 202 E N 1.374 121.605 120.200 0.051 0.000 2.077 202 E HA -0.109 4.242 4.350 0.001 0.000 0.193 202 E C 2.015 178.659 176.600 0.074 0.000 0.989 202 E CA 2.275 58.713 56.400 0.064 0.000 0.800 202 E CB -0.615 29.125 29.700 0.065 0.000 0.746 202 E HN 0.537 nan 8.360 nan 0.000 0.452 203 T N 0.317 114.909 114.554 0.064 0.000 2.777 203 T HA -0.090 4.261 4.350 0.001 0.000 0.266 203 T C 1.908 176.664 174.700 0.094 0.000 1.040 203 T CA 1.181 63.333 62.100 0.085 0.000 1.141 203 T CB -0.344 68.571 68.868 0.079 0.000 0.868 203 T HN 0.278 nan 8.240 nan 0.000 0.444 204 A N 1.866 124.678 122.820 -0.013 0.000 1.858 204 A HA -0.147 4.174 4.320 0.001 0.000 0.216 204 A C 2.249 179.866 177.584 0.055 0.000 1.190 204 A CA 1.761 53.695 52.037 -0.172 0.000 0.617 204 A CB -0.523 18.185 19.000 -0.488 0.000 0.827 204 A HN 0.433 nan 8.150 nan 0.000 0.443 205 K N -0.984 119.453 120.400 0.061 0.000 2.074 205 K HA -0.169 4.152 4.320 0.001 0.000 0.209 205 K C 1.943 178.695 176.600 0.254 0.000 1.048 205 K CA 1.526 57.904 56.287 0.153 0.000 0.926 205 K CB -0.404 32.156 32.500 0.100 0.000 0.713 205 K HN 0.402 nan 8.250 nan 0.000 0.444 206 L N 1.369 122.725 121.223 0.221 0.000 1.994 206 L HA -0.183 4.158 4.340 0.001 0.000 0.208 206 L C 1.936 179.024 176.870 0.363 0.000 1.071 206 L CA 1.584 56.586 54.840 0.270 0.000 0.745 206 L CB -0.393 41.788 42.059 0.203 0.000 0.892 206 L HN 0.143 nan 8.230 nan 0.000 0.431 207 L N -1.786 119.642 121.223 0.343 0.000 2.042 207 L HA -0.283 4.057 4.340 0.001 0.000 0.210 207 L C 2.527 179.655 176.870 0.430 0.000 1.076 207 L CA 1.703 56.769 54.840 0.378 0.000 0.749 207 L CB -0.834 41.514 42.059 0.482 0.000 0.893 207 L HN 0.372 nan 8.230 nan 0.000 0.432 208 Y N 0.896 121.420 120.300 0.373 0.000 2.165 208 Y HA -0.321 4.230 4.550 0.001 0.000 0.286 208 Y C 2.958 178.970 175.900 0.187 0.000 1.155 208 Y CA 1.577 59.857 58.100 0.300 0.000 1.164 208 Y CB -0.366 38.259 38.460 0.275 0.000 0.978 208 Y HN 0.284 nan 8.280 nan 0.000 0.513 209 S N -1.372 114.456 115.700 0.213 0.000 2.469 209 S HA -0.226 4.244 4.470 0.001 0.000 0.238 209 S C 1.201 175.727 174.600 -0.123 0.000 0.998 209 S CA 1.148 59.360 58.200 0.020 0.000 0.957 209 S CB -0.974 62.273 63.200 0.078 0.000 0.764 209 S HN 0.528 nan 8.310 nan 0.000 0.514 210 Y N 1.423 121.712 120.300 -0.018 0.000 2.524 210 Y HA 0.452 5.003 4.550 0.001 0.000 0.266 210 Y C 1.789 177.638 175.900 -0.085 0.000 1.180 210 Y CA -0.266 57.810 58.100 -0.041 0.000 1.244 210 Y CB 0.275 38.729 38.460 -0.009 0.000 1.125 210 Y HN 0.407 nan 8.280 nan 0.000 0.524 211 G N 0.002 108.766 108.800 -0.061 0.000 2.175 211 G HA2 -0.238 3.723 3.960 0.001 0.000 0.244 211 G HA3 -0.238 3.723 3.960 0.001 0.000 0.244 211 G C 0.016 174.869 174.900 -0.078 0.000 0.982 211 G CA -0.233 44.789 45.100 -0.129 0.000 0.641 211 G HN 0.118 nan 8.290 nan 0.000 0.527 212 I N 0.599 121.167 120.570 -0.004 0.000 2.471 212 I HA 0.284 4.455 4.170 0.001 0.000 0.286 212 I C 1.146 177.244 176.117 -0.032 0.000 1.079 212 I CA 0.531 61.796 61.300 -0.059 0.000 1.398 212 I CB 1.220 39.168 38.000 -0.086 0.000 1.403 212 I HN 0.136 nan 8.210 nan 0.000 0.530 213 K N 3.881 124.221 120.400 -0.100 0.000 2.440 213 K HA 0.207 4.527 4.320 0.001 0.000 0.207 213 K C -0.257 176.326 176.600 -0.027 0.000 1.112 213 K CA 0.009 56.354 56.287 0.097 0.000 1.036 213 K CB 0.648 33.251 32.500 0.172 0.000 0.935 213 K HN 0.544 nan 8.250 nan 0.000 0.564 214 N N 0.891 119.419 118.700 -0.287 0.000 2.399 214 N HA 0.314 5.054 4.740 0.001 0.000 0.280 214 N C -1.152 174.126 175.510 -0.385 0.000 1.008 214 N CA -0.218 52.792 53.050 -0.067 0.000 0.894 214 N CB 1.213 39.869 38.487 0.282 0.000 1.273 214 N HN -0.139 nan 8.380 nan 0.000 0.486 215 F N -0.069 119.961 119.950 0.134 0.000 2.579 215 F HA 0.366 4.893 4.527 0.001 0.000 0.324 215 F C 0.228 176.048 175.800 0.034 0.000 1.058 215 F CA -0.931 57.121 58.000 0.086 0.000 0.944 215 F CB 1.857 40.897 39.000 0.066 0.000 1.245 215 F HN 0.200 nan 8.300 nan 0.000 0.477 216 D N 0.082 120.632 120.400 0.251 0.000 2.542 216 D HA 0.188 4.829 4.640 0.001 0.000 0.252 216 D C 0.725 177.101 176.300 0.127 0.000 1.222 216 D CA -0.340 53.747 54.000 0.144 0.000 0.895 216 D CB 1.607 42.491 40.800 0.140 0.000 1.207 216 D HN 0.603 nan 8.370 nan 0.000 0.558 217 T N 0.630 115.230 114.554 0.075 0.000 2.684 217 T HA -0.142 4.208 4.350 0.001 0.000 0.267 217 T C 1.172 175.894 174.700 0.036 0.000 1.036 217 T CA 1.069 63.193 62.100 0.039 0.000 1.148 217 T CB -0.514 68.349 68.868 -0.009 0.000 0.863 217 T HN 0.518 nan 8.240 nan 0.000 0.436 218 S N 1.459 117.184 115.700 0.041 0.000 3.336 218 S HA -0.054 4.417 4.470 0.001 0.000 0.362 218 S C 0.572 175.186 174.600 0.025 0.000 0.941 218 S CA 0.202 58.429 58.200 0.046 0.000 1.297 218 S CB -1.663 61.575 63.200 0.064 0.000 0.915 218 S HN 1.137 nan 8.310 nan 0.000 0.527 219 G N 1.638 110.429 108.800 -0.015 0.000 2.588 219 G HA2 0.507 4.468 3.960 0.001 0.000 0.281 219 G HA3 0.507 4.468 3.960 0.001 0.000 0.281 219 G C -0.046 174.824 174.900 -0.050 0.000 1.236 219 G CA -0.300 44.761 45.100 -0.066 0.000 0.969 219 G HN 0.933 nan 8.290 nan 0.000 0.504 220 Q N -1.667 118.074 119.800 -0.098 0.000 2.368 220 Q HA 0.508 4.849 4.340 0.001 0.000 0.237 220 Q C 0.752 176.703 176.000 -0.081 0.000 0.987 220 Q CA 0.027 55.790 55.803 -0.067 0.000 0.896 220 Q CB 1.149 29.837 28.738 -0.085 0.000 1.241 220 Q HN 1.470 nan 8.270 nan 0.000 0.485 221 G N 0.141 108.916 108.800 -0.041 0.000 2.229 221 G HA2 -0.134 3.827 3.960 0.001 0.000 0.189 221 G HA3 -0.134 3.827 3.960 0.001 0.000 0.189 221 G C 0.218 175.107 174.900 -0.018 0.000 1.000 221 G CA -0.253 44.829 45.100 -0.030 0.000 0.663 221 G HN 1.039 nan 8.290 nan 0.000 0.493 222 G N -0.381 108.410 108.800 -0.014 0.000 3.194 222 G HA2 0.531 4.491 3.960 0.001 0.000 0.160 222 G HA3 0.531 4.491 3.960 0.001 0.000 0.160 222 G C 0.198 175.075 174.900 -0.039 0.000 1.267 222 G CA 0.563 45.655 45.100 -0.012 0.000 0.962 222 G HN 0.663 nan 8.290 nan 0.000 0.612 223 T N 1.728 116.254 114.554 -0.046 0.000 2.871 223 T HA 0.106 4.457 4.350 0.001 0.000 0.296 223 T C 0.164 174.763 174.700 -0.169 0.000 0.998 223 T CA 0.226 62.227 62.100 -0.164 0.000 1.162 223 T CB 0.262 69.027 68.868 -0.172 0.000 0.947 223 T HN 0.388 nan 8.240 nan 0.000 0.536 224 N N 2.231 120.775 118.700 -0.260 0.000 2.678 224 N HA 0.125 4.866 4.740 0.001 0.000 0.231 224 N C 0.212 175.575 175.510 -0.244 0.000 1.038 224 N CA -0.624 52.333 53.050 -0.156 0.000 0.932 224 N CB 0.292 38.717 38.487 -0.104 0.000 1.176 224 N HN 0.681 nan 8.380 nan 0.000 0.511 225 W N 2.971 124.246 121.300 -0.042 0.000 2.402 225 W HA 0.065 4.726 4.660 0.001 0.000 0.286 225 W C 1.884 178.380 176.519 -0.039 0.000 1.221 225 W CA 0.246 57.556 57.345 -0.060 0.000 1.257 225 W CB -0.044 29.373 29.460 -0.072 0.000 1.120 225 W HN 0.524 nan 8.180 nan 0.000 0.551 226 I N 0.122 120.782 120.570 0.150 0.000 2.208 226 I HA -0.348 3.823 4.170 0.001 0.000 0.245 226 I C 2.568 178.636 176.117 -0.083 0.000 1.097 226 I CA 1.486 62.790 61.300 0.007 0.000 1.363 226 I CB -0.903 37.060 38.000 -0.062 0.000 1.051 226 I HN -0.034 nan 8.210 nan 0.000 0.413 227 A N 0.866 123.633 122.820 -0.089 0.000 1.902 227 A HA -0.163 4.157 4.320 0.001 0.000 0.217 227 A C 2.307 179.822 177.584 -0.116 0.000 1.181 227 A CA 1.447 53.416 52.037 -0.114 0.000 0.623 227 A CB -0.773 18.154 19.000 -0.121 0.000 0.818 227 A HN 0.380 nan 8.150 nan 0.000 0.443 228 I N -0.299 120.174 120.570 -0.161 0.000 2.179 228 I HA -0.218 3.953 4.170 0.001 0.000 0.242 228 I C 2.404 178.525 176.117 0.007 0.000 1.088 228 I CA 1.327 62.535 61.300 -0.152 0.000 1.357 228 I CB -0.323 37.438 38.000 -0.398 0.000 1.051 228 I HN 0.307 nan 8.210 nan 0.000 0.409 229 E N 0.304 120.551 120.200 0.077 0.000 2.150 229 E HA -0.240 4.111 4.350 0.001 0.000 0.193 229 E C 2.066 178.688 176.600 0.036 0.000 0.985 229 E CA 1.039 57.506 56.400 0.112 0.000 0.814 229 E CB -0.388 29.417 29.700 0.175 0.000 0.752 229 E HN 0.521 nan 8.360 nan 0.000 0.466 230 M N 0.495 120.078 119.600 -0.028 0.000 2.106 230 M HA -0.197 4.284 4.480 0.001 0.000 0.259 230 M C 2.117 178.400 176.300 -0.027 0.000 1.068 230 M CA 1.513 56.778 55.300 -0.057 0.000 1.100 230 M CB -0.094 32.446 32.600 -0.100 0.000 1.351 230 M HN 0.029 nan 8.290 nan 0.000 0.404 231 I N -0.307 120.249 120.570 -0.022 0.000 2.252 231 I HA -0.290 3.881 4.170 0.001 0.000 0.245 231 I C 2.424 178.546 176.117 0.009 0.000 1.102 231 I CA 1.216 62.509 61.300 -0.011 0.000 1.385 231 I CB -0.365 37.622 38.000 -0.021 0.000 1.064 231 I HN 0.323 nan 8.210 nan 0.000 0.414 232 R N 0.514 121.030 120.500 0.028 0.000 2.096 232 R HA -0.154 4.187 4.340 0.001 0.000 0.235 232 R C 1.822 178.135 176.300 0.023 0.000 1.127 232 R CA 1.374 57.497 56.100 0.038 0.000 0.968 232 R CB -0.290 30.053 30.300 0.071 0.000 0.861 232 R HN 0.363 nan 8.270 nan 0.000 0.440 233 D N 0.760 121.167 120.400 0.011 0.000 2.097 233 D HA -0.111 4.529 4.640 0.001 0.000 0.197 233 D C 1.933 178.235 176.300 0.002 0.000 0.984 233 D CA 1.043 55.038 54.000 -0.008 0.000 0.826 233 D CB -0.190 40.589 40.800 -0.036 0.000 0.973 233 D HN 0.156 nan 8.370 nan 0.000 0.460 234 I N 0.679 121.251 120.570 0.004 0.000 2.151 234 I HA -0.308 3.862 4.170 0.001 0.000 0.243 234 I C 2.490 178.618 176.117 0.018 0.000 1.080 234 I CA 1.175 62.482 61.300 0.012 0.000 1.339 234 I CB -0.115 37.889 38.000 0.006 0.000 1.039 234 I HN -0.095 nan 8.210 nan 0.000 0.409 235 R N 0.686 121.196 120.500 0.016 0.000 2.127 235 R HA -0.117 4.224 4.340 0.001 0.000 0.238 235 R C 1.200 177.514 176.300 0.022 0.000 1.134 235 R CA 1.099 57.210 56.100 0.019 0.000 0.975 235 R CB -0.073 30.238 30.300 0.019 0.000 0.865 235 R HN 0.433 nan 8.270 nan 0.000 0.447 236 R N -0.796 119.719 120.500 0.025 0.000 2.791 236 R HA 0.260 4.601 4.340 0.001 0.000 0.357 236 R C 0.359 176.685 176.300 0.044 0.000 1.173 236 R CA 0.392 56.511 56.100 0.031 0.000 1.060 236 R CB 0.371 30.689 30.300 0.029 0.000 1.406 236 R HN 0.139 nan 8.270 nan 0.000 0.580 237 G N 2.001 110.829 108.800 0.046 0.000 2.420 237 G HA2 -0.373 3.588 3.960 0.001 0.000 0.305 237 G HA3 -0.373 3.588 3.960 0.001 0.000 0.305 237 G C 0.012 174.971 174.900 0.098 0.000 0.971 237 G CA 0.675 45.814 45.100 0.066 0.000 0.843 237 G HN 0.570 nan 8.290 nan 0.000 0.512 238 N N 0.717 119.457 118.700 0.068 0.000 2.468 238 N HA 0.056 4.797 4.740 0.001 0.000 0.265 238 N C 1.742 177.268 175.510 0.027 0.000 1.199 238 N CA -0.356 52.725 53.050 0.052 0.000 0.928 238 N CB 0.073 38.533 38.487 -0.046 0.000 1.059 238 N HN 0.441 nan 8.380 nan 0.000 0.467 239 W N 4.518 125.840 121.300 0.037 0.000 2.392 239 W HA -0.071 4.590 4.660 0.001 0.000 0.279 239 W C 0.776 177.330 176.519 0.058 0.000 1.225 239 W CA 0.162 57.532 57.345 0.040 0.000 1.233 239 W CB -0.602 28.877 29.460 0.033 0.000 1.122 239 W HN 0.500 nan 8.180 nan 0.000 0.561 240 K N 1.161 121.112 120.400 -0.749 0.000 2.286 240 K HA -0.130 4.191 4.320 0.001 0.000 0.203 240 K C 2.501 179.016 176.600 -0.141 0.000 1.045 240 K CA 1.761 57.714 56.287 -0.557 0.000 0.935 240 K CB -0.433 31.725 32.500 -0.570 0.000 0.737 240 K HN 0.160 nan 8.250 nan 0.000 0.460 241 A N 1.642 124.409 122.820 -0.088 0.000 1.903 241 A HA -0.292 4.029 4.320 0.001 0.000 0.219 241 A C 1.897 179.472 177.584 -0.015 0.000 1.191 241 A CA 1.929 53.945 52.037 -0.035 0.000 0.638 241 A CB -0.426 18.570 19.000 -0.007 0.000 0.823 241 A HN 0.369 nan 8.150 nan 0.000 0.451 242 E N -0.566 119.656 120.200 0.036 0.000 2.107 242 E HA -0.070 4.281 4.350 0.001 0.000 0.191 242 E C 2.353 179.000 176.600 0.078 0.000 0.982 242 E CA 0.995 57.431 56.400 0.060 0.000 0.809 242 E CB -0.096 29.664 29.700 0.100 0.000 0.756 242 E HN 0.594 nan 8.360 nan 0.000 0.459 243 S N 0.916 116.685 115.700 0.115 0.000 2.353 243 S HA -0.220 4.251 4.470 0.001 0.000 0.222 243 S C 2.183 176.863 174.600 0.133 0.000 1.035 243 S CA 1.063 59.390 58.200 0.213 0.000 1.025 243 S CB -0.326 63.029 63.200 0.259 0.000 0.902 243 S HN 0.406 nan 8.310 nan 0.000 0.440 244 A N 1.711 124.425 122.820 -0.177 0.000 1.927 244 A HA -0.260 4.060 4.320 0.001 0.000 0.220 244 A C 2.010 179.409 177.584 -0.308 0.000 1.185 244 A CA 2.230 53.820 52.037 -0.745 0.000 0.639 244 A CB -0.690 17.954 19.000 -0.593 0.000 0.820 244 A HN 0.515 nan 8.150 nan 0.000 0.451 245 K N -0.224 120.104 120.400 -0.121 0.000 2.113 245 K HA -0.220 4.100 4.320 0.001 0.000 0.208 245 K C 1.642 178.233 176.600 -0.016 0.000 1.047 245 K CA 1.969 58.222 56.287 -0.055 0.000 0.928 245 K CB -0.324 32.164 32.500 -0.020 0.000 0.716 245 K HN 0.661 nan 8.250 nan 0.000 0.446 246 N N -0.992 117.731 118.700 0.037 0.000 2.453 246 N HA -0.083 4.657 4.740 0.001 0.000 0.183 246 N C 0.427 175.872 175.510 -0.110 0.000 1.041 246 N CA 0.674 53.723 53.050 -0.001 0.000 0.900 246 N CB 0.085 38.590 38.487 0.030 0.000 0.961 246 N HN 0.099 nan 8.380 nan 0.000 0.443 247 F N 0.173 120.066 119.950 -0.095 0.000 2.641 247 F HA 0.296 4.824 4.527 0.001 0.000 0.302 247 F C 1.233 177.028 175.800 -0.008 0.000 1.098 247 F CA -0.197 57.785 58.000 -0.030 0.000 1.318 247 F CB 0.040 38.934 39.000 -0.176 0.000 1.035 247 F HN -0.011 nan 8.300 nan 0.000 0.551 248 L N 0.500 121.761 121.223 0.062 0.000 2.187 248 L HA -0.203 4.138 4.340 0.001 0.000 0.213 248 L C 1.483 178.400 176.870 0.078 0.000 1.100 248 L CA 1.440 56.299 54.840 0.033 0.000 0.765 248 L CB -0.262 41.791 42.059 -0.011 0.000 0.904 248 L HN 0.231 nan 8.230 nan 0.000 0.437 249 D N -2.534 117.927 120.400 0.103 0.000 2.501 249 D HA -0.092 4.549 4.640 0.001 0.000 0.226 249 D C 0.314 176.695 176.300 0.135 0.000 1.198 249 D CA -0.481 53.571 54.000 0.087 0.000 0.830 249 D CB -0.317 40.511 40.800 0.046 0.000 1.014 249 D HN 0.133 nan 8.370 nan 0.000 0.496 250 W N 1.898 123.227 121.300 0.048 0.000 2.181 250 W HA 0.383 5.043 4.660 0.001 0.000 0.335 250 W C 0.366 176.930 176.519 0.076 0.000 1.310 250 W CA 2.086 59.492 57.345 0.102 0.000 1.226 250 W CB 0.854 30.478 29.460 0.275 0.000 1.155 250 W HN 0.276 nan 8.180 nan 0.000 0.565 251 G N 2.305 110.835 108.800 -0.449 0.000 2.371 251 G HA2 -0.033 3.928 3.960 0.001 0.000 0.663 251 G HA3 -0.033 3.928 3.960 0.001 0.000 0.663 251 G C -2.040 172.700 174.900 -0.267 0.000 1.311 251 G CA -0.935 44.000 45.100 -0.275 0.000 0.985 251 G HN 0.574 nan 8.290 nan 0.000 0.566 252 V N 2.220 122.000 119.914 -0.223 0.000 2.406 252 V HA 0.434 4.555 4.120 0.001 0.000 0.272 252 V C -1.687 174.109 176.094 -0.496 0.000 1.043 252 V CA -1.081 60.992 62.300 -0.378 0.000 0.915 252 V CB 1.344 33.025 31.823 -0.237 0.000 0.988 252 V HN 0.592 nan 8.190 nan 0.000 0.466 253 P HA 0.072 nan 4.420 nan 0.000 0.266 253 P C 1.188 178.172 177.300 -0.528 0.000 1.195 253 P CA 0.293 62.945 63.100 -0.746 0.000 0.768 253 P CB 0.470 31.301 31.700 -1.449 0.000 0.838 254 T N 2.506 116.879 114.554 -0.301 0.000 2.592 254 T HA -0.303 4.048 4.350 0.001 0.000 0.267 254 T C 1.775 176.358 174.700 -0.195 0.000 1.060 254 T CA 2.434 64.421 62.100 -0.188 0.000 1.167 254 T CB -0.863 67.947 68.868 -0.098 0.000 0.863 254 T HN 0.500 nan 8.240 nan 0.000 0.431 255 A N 1.413 124.129 122.820 -0.173 0.000 1.917 255 A HA 0.029 4.350 4.320 0.001 0.000 0.219 255 A C 2.664 180.120 177.584 -0.213 0.000 1.182 255 A CA 2.224 54.186 52.037 -0.125 0.000 0.633 255 A CB -1.207 17.772 19.000 -0.035 0.000 0.819 255 A HN 0.570 nan 8.150 nan 0.000 0.448 256 A N -1.047 121.523 122.820 -0.417 0.000 1.902 256 A HA -0.102 4.219 4.320 0.001 0.000 0.217 256 A C 2.483 179.838 177.584 -0.382 0.000 1.181 256 A CA 2.172 53.848 52.037 -0.601 0.000 0.623 256 A CB -0.983 17.137 19.000 -1.465 0.000 0.818 256 A HN 0.569 nan 8.150 nan 0.000 0.443 257 S N -0.470 115.030 115.700 -0.334 0.000 2.368 257 S HA -0.125 4.346 4.470 0.001 0.000 0.225 257 S C 1.890 176.430 174.600 -0.101 0.000 1.030 257 S CA 1.427 59.518 58.200 -0.181 0.000 0.999 257 S CB -0.544 62.563 63.200 -0.156 0.000 0.844 257 S HN 0.488 nan 8.310 nan 0.000 0.459 258 I N 1.175 121.692 120.570 -0.088 0.000 2.179 258 I HA -0.238 3.932 4.170 0.001 0.000 0.242 258 I C 2.575 178.715 176.117 0.039 0.000 1.088 258 I CA 1.474 62.761 61.300 -0.022 0.000 1.357 258 I CB -0.367 37.628 38.000 -0.009 0.000 1.051 258 I HN 0.369 nan 8.210 nan 0.000 0.409 259 M N -0.092 119.507 119.600 -0.002 0.000 2.080 259 M HA -0.228 4.253 4.480 0.001 0.000 0.260 259 M C 2.247 178.594 176.300 0.078 0.000 1.068 259 M CA 1.828 57.127 55.300 -0.002 0.000 1.109 259 M CB -0.606 31.801 32.600 -0.323 0.000 1.342 259 M HN 0.207 nan 8.290 nan 0.000 0.405 260 E N -0.049 120.158 120.200 0.011 0.000 2.051 260 E HA -0.167 4.184 4.350 0.001 0.000 0.192 260 E C 2.127 178.763 176.600 0.060 0.000 0.991 260 E CA 1.492 57.929 56.400 0.062 0.000 0.799 260 E CB -0.199 29.535 29.700 0.057 0.000 0.748 260 E HN 0.331 nan 8.360 nan 0.000 0.449 261 V N 1.136 121.037 119.914 -0.022 0.000 2.307 261 V HA -0.240 3.880 4.120 0.001 0.000 0.245 261 V C 2.451 178.513 176.094 -0.052 0.000 1.045 261 V CA 1.937 64.158 62.300 -0.132 0.000 1.024 261 V CB -0.480 31.211 31.823 -0.219 0.000 0.651 261 V HN 0.131 nan 8.190 nan 0.000 0.449 262 R N -0.594 119.938 120.500 0.054 0.000 2.091 262 R HA -0.229 4.112 4.340 0.001 0.000 0.238 262 R C 2.254 178.629 176.300 0.125 0.000 1.136 262 R CA 2.047 58.197 56.100 0.084 0.000 0.959 262 R CB -0.734 29.649 30.300 0.139 0.000 0.856 262 R HN 0.586 nan 8.270 nan 0.000 0.437 263 Y N 0.455 120.822 120.300 0.112 0.000 2.163 263 Y HA -0.143 4.408 4.550 0.001 0.000 0.288 263 Y C 2.420 178.327 175.900 0.010 0.000 1.136 263 Y CA 1.974 60.145 58.100 0.117 0.000 1.147 263 Y CB -0.244 38.333 38.460 0.194 0.000 0.987 263 Y HN 0.296 nan 8.280 nan 0.000 0.509 264 S N -1.046 114.698 115.700 0.074 0.000 2.436 264 S HA -0.008 4.463 4.470 0.001 0.000 0.228 264 S C 0.707 175.196 174.600 -0.185 0.000 1.014 264 S CA 0.475 58.643 58.200 -0.053 0.000 0.950 264 S CB -0.146 63.056 63.200 0.003 0.000 0.784 264 S HN 0.194 nan 8.310 nan 0.000 0.504 265 V N 2.194 121.984 119.914 -0.207 0.000 2.383 265 V HA 0.480 4.601 4.120 0.001 0.000 0.264 265 V C -2.509 173.476 176.094 -0.182 0.000 1.001 265 V CA -1.968 60.143 62.300 -0.314 0.000 0.828 265 V CB 1.454 33.010 31.823 -0.444 0.000 1.069 265 V HN -0.008 nan 8.190 nan 0.000 0.451 266 P HA -0.132 nan 4.420 nan 0.000 0.215 266 P C 0.934 178.206 177.300 -0.046 0.000 1.153 266 P CA 1.739 64.778 63.100 -0.102 0.000 0.853 266 P CB 0.094 31.721 31.700 -0.122 0.000 0.788 267 D N -0.872 119.509 120.400 -0.032 0.000 2.319 267 D HA -0.017 4.624 4.640 0.001 0.000 0.230 267 D C 0.071 176.439 176.300 0.113 0.000 1.094 267 D CA 0.032 54.056 54.000 0.041 0.000 0.856 267 D CB -0.693 40.145 40.800 0.064 0.000 0.915 267 D HN 0.158 nan 8.370 nan 0.000 0.517 268 S N -0.051 115.724 115.700 0.124 0.000 2.585 268 S HA 0.261 4.732 4.470 0.001 0.000 0.273 268 S C -0.179 174.564 174.600 0.238 0.000 1.339 268 S CA -0.967 57.384 58.200 0.252 0.000 1.028 268 S CB 0.659 64.067 63.200 0.348 0.000 0.906 268 S HN 0.191 nan 8.310 nan 0.000 0.528 269 F N 2.530 122.546 119.950 0.111 0.000 2.411 269 F HA 0.599 5.126 4.527 0.001 0.000 0.355 269 F C -0.603 175.244 175.800 0.078 0.000 1.117 269 F CA -1.173 56.838 58.000 0.017 0.000 1.139 269 F CB 0.483 39.425 39.000 -0.096 0.000 1.120 269 F HN 0.599 nan 8.300 nan 0.000 0.493 270 L N 7.732 128.624 121.223 -0.551 0.000 2.376 270 L HA 0.542 4.883 4.340 0.001 0.000 0.275 270 L C -1.420 175.174 176.870 -0.459 0.000 0.987 270 L CA -0.894 53.763 54.840 -0.305 0.000 0.828 270 L CB 1.778 43.775 42.059 -0.104 0.000 1.249 270 L HN 0.381 nan 8.230 nan 0.000 0.409 271 V N 3.551 123.295 119.914 -0.284 0.000 2.407 271 V HA 0.433 4.554 4.120 0.001 0.000 0.278 271 V C 0.756 176.818 176.094 -0.053 0.000 1.037 271 V CA -0.441 61.763 62.300 -0.160 0.000 0.900 271 V CB 1.377 33.180 31.823 -0.032 0.000 0.983 271 V HN 0.885 nan 8.190 nan 0.000 0.459 272 G N 3.429 112.205 108.800 -0.041 0.000 2.475 272 G HA2 0.557 4.518 3.960 0.001 0.000 0.322 272 G HA3 0.557 4.518 3.960 0.001 0.000 0.322 272 G C -0.038 174.867 174.900 0.008 0.000 1.044 272 G CA 0.033 45.124 45.100 -0.015 0.000 1.047 272 G HN 0.892 nan 8.290 nan 0.000 0.436 273 S N 0.988 116.699 115.700 0.018 0.000 2.661 273 S HA 0.894 5.364 4.470 0.001 0.000 0.285 273 S C -0.112 174.504 174.600 0.026 0.000 1.138 273 S CA -0.299 57.922 58.200 0.036 0.000 0.855 273 S CB 2.098 65.334 63.200 0.060 0.000 1.136 273 S HN 2.208 nan 8.310 nan 0.000 0.484 274 G N -0.495 108.327 108.800 0.037 0.000 2.798 274 G HA2 0.463 4.423 3.960 0.001 0.000 0.658 274 G HA3 0.463 4.423 3.960 0.001 0.000 0.658 274 G C 0.848 175.756 174.900 0.014 0.000 1.148 274 G CA 0.171 45.289 45.100 0.030 0.000 1.200 274 G HN 2.481 nan 8.290 nan 0.000 0.519 275 G N 0.189 109.003 108.800 0.023 0.000 2.137 275 G HA2 -0.120 3.841 3.960 0.001 0.000 0.237 275 G HA3 -0.120 3.841 3.960 0.001 0.000 0.237 275 G C 0.427 175.343 174.900 0.027 0.000 1.002 275 G CA 0.219 45.329 45.100 0.016 0.000 0.702 275 G HN 1.549 nan 8.290 nan 0.000 0.515 276 I N 0.698 121.293 120.570 0.042 0.000 2.505 276 I HA 0.278 4.449 4.170 0.001 0.000 0.287 276 I C 1.249 177.415 176.117 0.081 0.000 1.104 276 I CA 0.176 61.508 61.300 0.054 0.000 1.387 276 I CB 0.848 38.885 38.000 0.062 0.000 1.404 276 I HN 0.093 nan 8.210 nan 0.000 0.528 277 R N 3.298 123.841 120.500 0.071 0.000 2.469 277 R HA 0.186 4.527 4.340 0.001 0.000 0.250 277 R C 0.261 176.612 176.300 0.086 0.000 0.909 277 R CA 0.114 56.274 56.100 0.099 0.000 1.050 277 R CB 0.476 30.817 30.300 0.068 0.000 1.256 277 R HN 0.722 nan 8.270 nan 0.000 0.550 278 S N -2.515 113.207 115.700 0.038 0.000 2.651 278 S HA 0.497 4.968 4.470 0.001 0.000 0.279 278 S C 0.993 175.579 174.600 -0.024 0.000 1.148 278 S CA -0.298 57.896 58.200 -0.009 0.000 0.837 278 S CB 1.681 64.880 63.200 -0.002 0.000 1.138 278 S HN 0.016 nan 8.310 nan 0.000 0.478 279 G N 0.203 108.973 108.800 -0.051 0.000 2.448 279 G HA2 -0.076 3.885 3.960 0.001 0.000 0.219 279 G HA3 -0.076 3.885 3.960 0.001 0.000 0.219 279 G C 1.085 175.963 174.900 -0.037 0.000 1.127 279 G CA 0.669 45.740 45.100 -0.048 0.000 0.766 279 G HN 0.667 nan 8.290 nan 0.000 0.552 280 L N 0.179 121.383 121.223 -0.032 0.000 2.017 280 L HA -0.070 4.270 4.340 0.001 0.000 0.208 280 L C 2.361 179.225 176.870 -0.010 0.000 1.073 280 L CA 1.722 56.548 54.840 -0.023 0.000 0.745 280 L CB -0.295 41.753 42.059 -0.018 0.000 0.894 280 L HN 0.118 nan 8.230 nan 0.000 0.432 281 D N 0.124 120.523 120.400 -0.002 0.000 2.123 281 D HA -0.180 4.461 4.640 0.001 0.000 0.196 281 D C 2.151 178.455 176.300 0.007 0.000 0.992 281 D CA 1.477 55.481 54.000 0.007 0.000 0.833 281 D CB -0.010 40.800 40.800 0.017 0.000 0.954 281 D HN 0.455 nan 8.370 nan 0.000 0.455 282 A N 0.996 123.819 122.820 0.005 0.000 1.902 282 A HA -0.048 4.273 4.320 0.001 0.000 0.217 282 A C 2.326 179.908 177.584 -0.003 0.000 1.181 282 A CA 2.279 54.319 52.037 0.006 0.000 0.623 282 A CB -0.726 18.278 19.000 0.006 0.000 0.818 282 A HN 0.240 nan 8.150 nan 0.000 0.443 283 A N -0.125 122.688 122.820 -0.011 0.000 1.877 283 A HA -0.169 4.152 4.320 0.001 0.000 0.216 283 A C 2.121 179.702 177.584 -0.005 0.000 1.186 283 A CA 1.804 53.832 52.037 -0.015 0.000 0.620 283 A CB -0.473 18.512 19.000 -0.024 0.000 0.822 283 A HN 0.529 nan 8.150 nan 0.000 0.443 284 K N -0.348 120.052 120.400 -0.000 0.000 2.032 284 K HA -0.141 4.180 4.320 0.001 0.000 0.209 284 K C 2.340 178.947 176.600 0.011 0.000 1.048 284 K CA 1.269 57.560 56.287 0.007 0.000 0.927 284 K CB -0.382 32.123 32.500 0.007 0.000 0.712 284 K HN 0.453 nan 8.250 nan 0.000 0.441 285 A N 1.429 124.253 122.820 0.006 0.000 1.902 285 A HA -0.156 4.164 4.320 0.001 0.000 0.217 285 A C 2.153 179.740 177.584 0.004 0.000 1.181 285 A CA 1.365 53.405 52.037 0.005 0.000 0.623 285 A CB -0.564 18.437 19.000 0.001 0.000 0.818 285 A HN 0.179 nan 8.150 nan 0.000 0.443 286 I N -0.274 120.295 120.570 -0.001 0.000 2.202 286 I HA -0.251 3.920 4.170 0.001 0.000 0.242 286 I C 2.969 179.086 176.117 0.000 0.000 1.091 286 I CA 1.070 62.366 61.300 -0.006 0.000 1.368 286 I CB -0.323 37.671 38.000 -0.009 0.000 1.058 286 I HN 0.336 nan 8.210 nan 0.000 0.410 287 A N 0.509 123.332 122.820 0.006 0.000 1.940 287 A HA -0.192 4.129 4.320 0.001 0.000 0.219 287 A C 2.367 179.972 177.584 0.035 0.000 1.176 287 A CA 1.426 53.471 52.037 0.013 0.000 0.631 287 A CB -0.868 18.140 19.000 0.014 0.000 0.814 287 A HN 0.428 nan 8.150 nan 0.000 0.446 288 L N -2.229 119.025 121.223 0.052 0.000 2.201 288 L HA -0.024 4.317 4.340 0.001 0.000 0.212 288 L C 1.807 178.763 176.870 0.144 0.000 1.105 288 L CA 1.396 56.301 54.840 0.109 0.000 0.775 288 L CB 0.003 42.111 42.059 0.081 0.000 0.913 288 L HN 0.616 nan 8.230 nan 0.000 0.440 289 G N -2.307 106.531 108.800 0.063 0.000 3.658 289 G HA2 -0.009 3.952 3.960 0.001 0.000 0.220 289 G HA3 -0.009 3.952 3.960 0.001 0.000 0.220 289 G C 0.177 175.077 174.900 -0.000 0.000 0.917 289 G CA -0.011 45.111 45.100 0.036 0.000 0.865 289 G HN 0.398 nan 8.290 nan 0.000 0.652 290 A N 0.455 123.267 122.820 -0.013 0.000 2.332 290 A HA 0.600 4.921 4.320 0.001 0.000 0.258 290 A C 0.944 178.480 177.584 -0.080 0.000 1.087 290 A CA 0.533 52.535 52.037 -0.059 0.000 0.802 290 A CB 0.494 19.462 19.000 -0.054 0.000 1.042 290 A HN 0.067 nan 8.150 nan 0.000 0.489 291 D N -0.355 119.947 120.400 -0.163 0.000 2.216 291 D HA 0.113 4.753 4.640 0.001 0.000 0.208 291 D C 0.519 176.774 176.300 -0.075 0.000 0.960 291 D CA 1.674 55.597 54.000 -0.128 0.000 0.861 291 D CB 0.103 40.770 40.800 -0.221 0.000 0.985 291 D HN 0.642 nan 8.370 nan 0.000 0.493 292 I N -2.951 117.543 120.570 -0.126 0.000 2.994 292 I HA 0.633 4.803 4.170 0.001 0.000 0.306 292 I C -1.412 174.694 176.117 -0.019 0.000 1.195 292 I CA -1.330 59.962 61.300 -0.014 0.000 1.001 292 I CB 2.364 40.428 38.000 0.107 0.000 1.244 292 I HN -0.233 nan 8.210 nan 0.000 0.437 293 A N 2.241 125.072 122.820 0.020 0.000 2.312 293 A HA 0.906 5.227 4.320 0.001 0.000 0.328 293 A C 0.008 177.628 177.584 0.059 0.000 1.158 293 A CA -0.172 51.882 52.037 0.028 0.000 0.821 293 A CB 0.725 19.742 19.000 0.029 0.000 1.170 293 A HN 1.247 nan 8.150 nan 0.000 0.490 294 G N 0.704 109.543 108.800 0.066 0.000 2.452 294 G HA2 0.602 4.563 3.960 0.001 0.000 0.324 294 G HA3 0.602 4.563 3.960 0.001 0.000 0.324 294 G C -0.770 174.191 174.900 0.102 0.000 1.214 294 G CA -0.598 44.558 45.100 0.093 0.000 0.947 294 G HN 0.633 nan 8.290 nan 0.000 0.478 295 M N 1.183 120.861 119.600 0.128 0.000 2.518 295 M HA 0.592 5.073 4.480 0.001 0.000 0.300 295 M C 0.468 176.834 176.300 0.110 0.000 1.175 295 M CA -0.822 54.557 55.300 0.132 0.000 0.890 295 M CB 2.632 35.353 32.600 0.202 0.000 1.710 295 M HN 0.627 nan 8.290 nan 0.000 0.453 296 A N 1.701 124.564 122.820 0.072 0.000 1.878 296 A HA 0.367 4.688 4.320 0.001 0.000 0.188 296 A C 1.404 178.974 177.584 -0.023 0.000 2.104 296 A CA -0.129 51.937 52.037 0.047 0.000 1.140 296 A CB -0.491 18.557 19.000 0.081 0.000 1.057 296 A HN 0.831 nan 8.150 nan 0.000 0.646 297 L N 0.856 122.061 121.223 -0.030 0.000 1.997 297 L HA -0.132 4.209 4.340 0.001 0.000 0.216 297 L C -0.572 176.189 176.870 -0.180 0.000 1.074 297 L CA 2.578 57.359 54.840 -0.099 0.000 0.763 297 L CB -0.992 41.008 42.059 -0.097 0.000 0.890 297 L HN 0.305 nan 8.230 nan 0.000 0.434 298 P HA -0.099 nan 4.420 nan 0.000 0.222 298 P C 1.813 178.671 177.300 -0.737 0.000 1.147 298 P CA 1.080 63.954 63.100 -0.377 0.000 0.790 298 P CB 0.057 31.630 31.700 -0.211 0.000 0.780 299 V N 0.636 120.214 119.914 -0.559 0.000 2.323 299 V HA -0.184 3.937 4.120 0.001 0.000 0.244 299 V C 2.709 178.576 176.094 -0.377 0.000 1.041 299 V CA 1.201 63.163 62.300 -0.563 0.000 1.025 299 V CB -1.171 30.516 31.823 -0.226 0.000 0.656 299 V HN 0.049 nan 8.190 nan 0.000 0.451 300 L N -0.002 121.072 121.223 -0.248 0.000 1.990 300 L HA -0.276 4.064 4.340 0.001 0.000 0.213 300 L C 2.705 179.436 176.870 -0.232 0.000 1.072 300 L CA 2.180 56.904 54.840 -0.194 0.000 0.755 300 L CB -0.438 41.523 42.059 -0.163 0.000 0.889 300 L HN 0.347 nan 8.230 nan 0.000 0.432 301 K N -0.831 119.406 120.400 -0.272 0.000 2.063 301 K HA -0.165 4.156 4.320 0.001 0.000 0.208 301 K C 2.109 178.580 176.600 -0.215 0.000 1.048 301 K CA 1.760 57.903 56.287 -0.240 0.000 0.928 301 K CB -0.109 32.257 32.500 -0.223 0.000 0.713 301 K HN 0.285 nan 8.250 nan 0.000 0.442 302 S N 0.664 116.173 115.700 -0.319 0.000 2.357 302 S HA -0.095 4.376 4.470 0.001 0.000 0.221 302 S C 2.127 176.622 174.600 -0.175 0.000 1.031 302 S CA 1.069 59.108 58.200 -0.268 0.000 0.982 302 S CB -0.184 62.760 63.200 -0.428 0.000 0.853 302 S HN 0.434 nan 8.310 nan 0.000 0.458 303 A N 1.332 124.039 122.820 -0.188 0.000 1.948 303 A HA -0.102 4.218 4.320 0.001 0.000 0.220 303 A C 2.027 179.574 177.584 -0.063 0.000 1.177 303 A CA 1.302 53.276 52.037 -0.104 0.000 0.636 303 A CB -0.752 18.191 19.000 -0.094 0.000 0.815 303 A HN 0.500 nan 8.150 nan 0.000 0.449 304 I N -0.714 119.813 120.570 -0.071 0.000 2.394 304 I HA -0.224 3.947 4.170 0.001 0.000 0.251 304 I C 2.326 178.447 176.117 0.008 0.000 1.136 304 I CA 1.408 62.697 61.300 -0.018 0.000 1.425 304 I CB -0.245 37.750 38.000 -0.009 0.000 1.079 304 I HN 0.405 nan 8.210 nan 0.000 0.425 305 E N 0.482 120.674 120.200 -0.012 0.000 2.358 305 E HA 0.128 4.479 4.350 0.001 0.000 0.195 305 E C 0.726 177.326 176.600 -0.000 0.000 1.010 305 E CA 0.482 56.882 56.400 0.001 0.000 0.856 305 E CB 0.186 29.880 29.700 -0.010 0.000 0.795 305 E HN 0.539 nan 8.360 nan 0.000 0.504 306 G N 0.614 109.410 108.800 -0.008 0.000 2.362 306 G HA2 -0.170 3.791 3.960 0.001 0.000 0.656 306 G HA3 -0.170 3.791 3.960 0.001 0.000 0.656 306 G C -0.081 174.826 174.900 0.011 0.000 1.376 306 G CA -0.227 44.876 45.100 0.005 0.000 0.971 306 G HN 0.003 nan 8.290 nan 0.000 0.636 307 K N 0.108 120.525 120.400 0.028 0.000 2.034 307 K HA -0.207 4.114 4.320 0.001 0.000 0.214 307 K C 2.459 179.102 176.600 0.072 0.000 1.051 307 K CA 2.552 58.872 56.287 0.054 0.000 0.931 307 K CB -0.106 32.430 32.500 0.060 0.000 0.715 307 K HN 0.616 nan 8.250 nan 0.000 0.446 308 E N 0.248 120.485 120.200 0.062 0.000 2.107 308 E HA -0.148 4.203 4.350 0.001 0.000 0.191 308 E C 2.007 178.648 176.600 0.069 0.000 0.982 308 E CA 1.277 57.723 56.400 0.076 0.000 0.809 308 E CB -0.608 29.128 29.700 0.060 0.000 0.756 308 E HN 0.252 nan 8.360 nan 0.000 0.459 309 S N 0.885 116.608 115.700 0.039 0.000 2.365 309 S HA -0.179 4.291 4.470 0.001 0.000 0.225 309 S C 1.974 176.583 174.600 0.016 0.000 1.039 309 S CA 1.320 59.534 58.200 0.023 0.000 1.033 309 S CB -0.298 62.900 63.200 -0.003 0.000 0.887 309 S HN 0.280 nan 8.310 nan 0.000 0.447 310 L N 1.566 122.781 121.223 -0.013 0.000 2.141 310 L HA 0.085 4.426 4.340 0.001 0.000 0.209 310 L C 2.201 179.072 176.870 0.001 0.000 1.094 310 L CA 1.860 56.651 54.840 -0.082 0.000 0.763 310 L CB -0.712 41.282 42.059 -0.107 0.000 0.908 310 L HN 0.372 nan 8.230 nan 0.000 0.437 311 E N -1.175 119.114 120.200 0.147 0.000 2.072 311 E HA -0.260 4.090 4.350 0.001 0.000 0.191 311 E C 2.062 178.781 176.600 0.197 0.000 0.985 311 E CA 0.924 57.506 56.400 0.303 0.000 0.801 311 E CB -0.110 29.820 29.700 0.383 0.000 0.750 311 E HN 0.399 nan 8.360 nan 0.000 0.452 312 Q N 0.559 120.439 119.800 0.135 0.000 2.135 312 Q HA -0.186 4.155 4.340 0.001 0.000 0.204 312 Q C 1.733 177.766 176.000 0.055 0.000 0.981 312 Q CA 1.411 57.271 55.803 0.094 0.000 0.856 312 Q CB -0.417 28.365 28.738 0.073 0.000 0.902 312 Q HN 0.347 nan 8.270 nan 0.000 0.425 313 F N -0.731 119.146 119.950 -0.122 0.000 2.075 313 F HA -0.141 4.386 4.527 0.001 0.000 0.297 313 F C 1.683 177.371 175.800 -0.187 0.000 1.113 313 F CA 1.496 59.379 58.000 -0.194 0.000 1.218 313 F CB -0.408 38.391 39.000 -0.335 0.000 0.984 313 F HN 0.136 nan 8.300 nan 0.000 0.472 314 F N 0.223 120.040 119.950 -0.223 0.000 2.171 314 F HA -0.165 4.363 4.527 0.001 0.000 0.300 314 F C 2.664 178.172 175.800 -0.487 0.000 1.090 314 F CA 0.953 58.627 58.000 -0.543 0.000 1.293 314 F CB -0.391 38.025 39.000 -0.973 0.000 1.013 314 F HN -0.147 nan 8.300 nan 0.000 0.486 315 R N 0.631 121.065 120.500 -0.110 0.000 2.083 315 R HA -0.211 4.130 4.340 0.001 0.000 0.237 315 R C 2.318 178.645 176.300 0.044 0.000 1.137 315 R CA 1.713 57.851 56.100 0.063 0.000 0.951 315 R CB -0.291 30.097 30.300 0.147 0.000 0.851 315 R HN 0.177 nan 8.270 nan 0.000 0.434 316 K N 0.540 120.911 120.400 -0.048 0.000 2.026 316 K HA -0.163 4.158 4.320 0.001 0.000 0.208 316 K C 1.989 178.555 176.600 -0.056 0.000 1.048 316 K CA 1.414 57.683 56.287 -0.029 0.000 0.929 316 K CB -0.038 32.399 32.500 -0.106 0.000 0.713 316 K HN 0.057 nan 8.250 nan 0.000 0.439 317 I N 1.673 122.082 120.570 -0.269 0.000 2.163 317 I HA -0.292 3.878 4.170 0.001 0.000 0.243 317 I C 2.442 178.521 176.117 -0.063 0.000 1.085 317 I CA 1.445 62.610 61.300 -0.225 0.000 1.347 317 I CB -0.889 36.913 38.000 -0.330 0.000 1.044 317 I HN 0.273 nan 8.210 nan 0.000 0.408 318 I N 0.025 120.587 120.570 -0.013 0.000 2.179 318 I HA -0.343 3.827 4.170 0.001 0.000 0.242 318 I C 2.599 178.780 176.117 0.106 0.000 1.088 318 I CA 1.394 62.720 61.300 0.044 0.000 1.357 318 I CB -0.462 37.587 38.000 0.082 0.000 1.051 318 I HN 0.081 nan 8.210 nan 0.000 0.409 319 F N 1.973 121.946 119.950 0.039 0.000 2.102 319 F HA -0.230 4.297 4.527 0.001 0.000 0.298 319 F C 2.381 178.240 175.800 0.099 0.000 1.105 319 F CA 1.822 59.889 58.000 0.111 0.000 1.239 319 F CB -0.399 38.656 39.000 0.091 0.000 0.991 319 F HN 0.033 nan 8.300 nan 0.000 0.474 320 E N 0.151 120.289 120.200 -0.104 0.000 2.058 320 E HA -0.267 4.083 4.350 0.001 0.000 0.194 320 E C 2.109 178.601 176.600 -0.180 0.000 0.997 320 E CA 1.589 57.873 56.400 -0.192 0.000 0.801 320 E CB -0.541 29.126 29.700 -0.056 0.000 0.746 320 E HN 0.423 nan 8.360 nan 0.000 0.450 321 L N 1.651 122.809 121.223 -0.109 0.000 2.012 321 L HA -0.227 4.114 4.340 0.001 0.000 0.210 321 L C 1.827 178.621 176.870 -0.127 0.000 1.073 321 L CA 1.952 56.736 54.840 -0.092 0.000 0.748 321 L CB -0.205 41.818 42.059 -0.060 0.000 0.891 321 L HN -0.087 nan 8.230 nan 0.000 0.431 322 K N -0.635 119.671 120.400 -0.156 0.000 2.147 322 K HA -0.075 4.246 4.320 0.001 0.000 0.205 322 K C 2.078 178.558 176.600 -0.200 0.000 1.049 322 K CA 1.122 57.262 56.287 -0.245 0.000 0.936 322 K CB -0.352 31.941 32.500 -0.346 0.000 0.722 322 K HN 0.517 nan 8.250 nan 0.000 0.446 323 A N 1.594 124.301 122.820 -0.188 0.000 1.877 323 A HA -0.131 4.190 4.320 0.001 0.000 0.216 323 A C 2.395 179.934 177.584 -0.075 0.000 1.186 323 A CA 1.856 53.816 52.037 -0.128 0.000 0.620 323 A CB -0.756 18.015 19.000 -0.383 0.000 0.822 323 A HN 0.321 nan 8.150 nan 0.000 0.443 324 A N -0.665 122.097 122.820 -0.097 0.000 1.940 324 A HA -0.138 4.183 4.320 0.001 0.000 0.219 324 A C 2.269 179.826 177.584 -0.045 0.000 1.176 324 A CA 1.908 53.914 52.037 -0.052 0.000 0.631 324 A CB -0.530 18.439 19.000 -0.051 0.000 0.814 324 A HN 0.558 nan 8.150 nan 0.000 0.446 325 M N -2.186 117.368 119.600 -0.077 0.000 2.123 325 M HA -0.095 4.386 4.480 0.001 0.000 0.263 325 M C 2.398 178.653 176.300 -0.075 0.000 1.069 325 M CA 1.977 57.228 55.300 -0.082 0.000 1.133 325 M CB -0.395 32.134 32.600 -0.118 0.000 1.356 325 M HN 0.508 nan 8.290 nan 0.000 0.415 326 M N 1.223 120.775 119.600 -0.080 0.000 2.088 326 M HA -0.210 4.271 4.480 0.001 0.000 0.256 326 M C 1.668 177.959 176.300 -0.014 0.000 1.071 326 M CA 2.010 57.294 55.300 -0.027 0.000 1.097 326 M CB -0.601 32.067 32.600 0.115 0.000 1.315 326 M HN 0.218 nan 8.290 nan 0.000 0.406 327 L N -0.597 120.635 121.223 0.015 0.000 2.610 327 L HA 0.021 4.362 4.340 0.001 0.000 0.232 327 L C 1.286 178.150 176.870 -0.009 0.000 1.149 327 L CA 1.020 55.886 54.840 0.044 0.000 0.872 327 L CB -1.008 41.143 42.059 0.153 0.000 0.992 327 L HN 0.555 nan 8.230 nan 0.000 0.447 328 T N -4.841 109.697 114.554 -0.026 0.000 3.085 328 T HA 0.268 4.619 4.350 0.001 0.000 0.264 328 T C 1.296 175.967 174.700 -0.048 0.000 1.019 328 T CA 0.267 62.345 62.100 -0.037 0.000 0.910 328 T CB 0.705 69.564 68.868 -0.017 0.000 1.059 328 T HN 0.298 nan 8.240 nan 0.000 0.542 329 G N 1.456 110.220 108.800 -0.060 0.000 2.273 329 G HA2 -0.240 3.721 3.960 0.001 0.000 0.280 329 G HA3 -0.240 3.721 3.960 0.001 0.000 0.280 329 G C -0.019 174.854 174.900 -0.045 0.000 1.047 329 G CA 0.097 45.163 45.100 -0.056 0.000 0.869 329 G HN 0.654 nan 8.290 nan 0.000 0.502 330 S N 0.013 115.682 115.700 -0.052 0.000 2.404 330 S HA 0.371 4.842 4.470 0.001 0.000 0.309 330 S C 1.506 176.068 174.600 -0.064 0.000 1.076 330 S CA -0.075 58.095 58.200 -0.049 0.000 1.095 330 S CB 1.268 64.440 63.200 -0.047 0.000 0.972 330 S HN 0.716 nan 8.310 nan 0.000 0.484 331 K N 1.607 121.975 120.400 -0.053 0.000 2.217 331 K HA -0.030 4.290 4.320 0.001 0.000 0.202 331 K C -0.039 176.524 176.600 -0.062 0.000 1.051 331 K CA 0.984 57.235 56.287 -0.061 0.000 0.952 331 K CB -0.183 32.291 32.500 -0.042 0.000 0.736 331 K HN 0.598 nan 8.250 nan 0.000 0.453 332 D N -1.334 119.037 120.400 -0.049 0.000 2.664 332 D HA 0.081 4.722 4.640 0.001 0.000 0.292 332 D C 0.808 177.088 176.300 -0.034 0.000 1.214 332 D CA -0.845 53.130 54.000 -0.042 0.000 0.932 332 D CB 1.003 41.786 40.800 -0.028 0.000 1.420 332 D HN -0.243 nan 8.370 nan 0.000 0.471 333 V N 0.294 120.193 119.914 -0.024 0.000 2.392 333 V HA -0.217 3.903 4.120 0.001 0.000 0.249 333 V C 1.524 177.611 176.094 -0.011 0.000 1.059 333 V CA 2.211 64.502 62.300 -0.015 0.000 1.051 333 V CB -0.627 31.195 31.823 -0.001 0.000 0.658 333 V HN 0.584 nan 8.190 nan 0.000 0.455 334 D N 0.246 120.641 120.400 -0.008 0.000 2.144 334 D HA -0.131 4.510 4.640 0.001 0.000 0.199 334 D C 2.231 178.524 176.300 -0.013 0.000 0.984 334 D CA 1.663 55.658 54.000 -0.008 0.000 0.834 334 D CB -0.184 40.613 40.800 -0.005 0.000 0.955 334 D HN 0.460 nan 8.370 nan 0.000 0.465 335 A N 0.656 123.466 122.820 -0.016 0.000 1.930 335 A HA -0.129 4.192 4.320 0.001 0.000 0.217 335 A C 2.151 179.724 177.584 -0.019 0.000 1.175 335 A CA 0.846 52.872 52.037 -0.018 0.000 0.627 335 A CB -0.619 18.368 19.000 -0.022 0.000 0.815 335 A HN 0.246 nan 8.150 nan 0.000 0.443 336 L N 0.004 121.214 121.223 -0.022 0.000 2.046 336 L HA -0.126 4.215 4.340 0.001 0.000 0.208 336 L C 2.106 178.968 176.870 -0.014 0.000 1.077 336 L CA 2.155 56.983 54.840 -0.020 0.000 0.747 336 L CB -0.532 41.512 42.059 -0.025 0.000 0.896 336 L HN 0.312 nan 8.230 nan 0.000 0.432 337 K N -0.041 120.351 120.400 -0.014 0.000 2.281 337 K HA -0.158 4.163 4.320 0.001 0.000 0.203 337 K C 1.027 177.615 176.600 -0.020 0.000 1.046 337 K CA 1.524 57.801 56.287 -0.016 0.000 0.938 337 K CB -0.044 32.446 32.500 -0.016 0.000 0.737 337 K HN 0.520 nan 8.250 nan 0.000 0.458 338 K N -0.402 119.987 120.400 -0.017 0.000 2.564 338 K HA 0.133 4.453 4.320 0.001 0.000 0.205 338 K C 0.108 176.702 176.600 -0.009 0.000 1.053 338 K CA -0.209 56.068 56.287 -0.018 0.000 1.072 338 K CB 0.780 33.268 32.500 -0.021 0.000 0.822 338 K HN -0.263 nan 8.250 nan 0.000 0.497 339 T N 1.238 115.788 114.554 -0.006 0.000 2.813 339 T HA 0.103 4.454 4.350 0.001 0.000 0.297 339 T C -0.152 174.552 174.700 0.007 0.000 1.036 339 T CA -0.033 62.065 62.100 -0.002 0.000 1.044 339 T CB 0.756 69.620 68.868 -0.006 0.000 0.993 339 T HN 0.295 nan 8.240 nan 0.000 0.535 340 S N 2.278 117.983 115.700 0.009 0.000 2.531 340 S HA 0.441 4.912 4.470 0.001 0.000 0.279 340 S C 0.183 174.797 174.600 0.024 0.000 1.305 340 S CA -0.612 57.598 58.200 0.017 0.000 1.058 340 S CB -0.291 62.918 63.200 0.015 0.000 0.899 340 S HN 0.600 nan 8.310 nan 0.000 0.493 341 I N -0.587 120.002 120.570 0.033 0.000 3.002 341 I HA 0.839 5.010 4.170 0.001 0.000 0.310 341 I C -1.146 174.992 176.117 0.035 0.000 1.087 341 I CA -1.269 60.052 61.300 0.036 0.000 1.017 341 I CB 1.885 39.914 38.000 0.048 0.000 1.226 341 I HN 0.246 nan 8.210 nan 0.000 0.443 342 V N 4.095 124.025 119.914 0.028 0.000 2.604 342 V HA 0.513 4.634 4.120 0.001 0.000 0.305 342 V C -0.220 175.882 176.094 0.013 0.000 1.043 342 V CA -0.424 61.888 62.300 0.020 0.000 0.888 342 V CB 1.857 33.688 31.823 0.013 0.000 0.995 342 V HN 0.517 nan 8.190 nan 0.000 0.429 343 I N 5.771 126.346 120.570 0.008 0.000 2.389 343 I HA 0.497 4.668 4.170 0.001 0.000 0.288 343 I C -0.461 175.643 176.117 -0.021 0.000 0.999 343 I CA -0.205 61.090 61.300 -0.009 0.000 1.129 343 I CB 1.429 39.421 38.000 -0.013 0.000 1.288 343 I HN 0.374 nan 8.210 nan 0.000 0.444 344 L N 4.296 125.496 121.223 -0.038 0.000 2.267 344 L HA 0.800 5.141 4.340 0.001 0.000 0.264 344 L C 1.147 177.969 176.870 -0.080 0.000 1.021 344 L CA -0.601 54.209 54.840 -0.050 0.000 0.861 344 L CB 1.204 43.231 42.059 -0.053 0.000 1.443 344 L HN 0.788 nan 8.230 nan 0.000 0.475 345 G N 0.199 108.947 108.800 -0.086 0.000 2.582 345 G HA2 -0.342 3.619 3.960 0.001 0.000 0.288 345 G HA3 -0.342 3.619 3.960 0.001 0.000 0.288 345 G C 0.587 175.392 174.900 -0.157 0.000 1.247 345 G CA 0.706 45.729 45.100 -0.129 0.000 0.972 345 G HN 0.700 nan 8.290 nan 0.000 0.557 346 K N -0.421 119.803 120.400 -0.293 0.000 2.148 346 K HA 0.054 4.375 4.320 0.001 0.000 0.204 346 K C 2.629 179.098 176.600 -0.218 0.000 1.050 346 K CA 1.355 57.435 56.287 -0.344 0.000 0.942 346 K CB -0.208 31.872 32.500 -0.699 0.000 0.724 346 K HN 0.303 nan 8.250 nan 0.000 0.446 347 L N 2.058 123.109 121.223 -0.287 0.000 2.046 347 L HA -0.180 4.160 4.340 0.001 0.000 0.208 347 L C 2.184 179.112 176.870 0.096 0.000 1.077 347 L CA 1.832 56.707 54.840 0.059 0.000 0.747 347 L CB -0.364 41.711 42.059 0.027 0.000 0.896 347 L HN 0.018 nan 8.230 nan 0.000 0.432 348 K N -0.439 119.967 120.400 0.009 0.000 2.032 348 K HA -0.224 4.096 4.320 0.001 0.000 0.209 348 K C 1.964 178.597 176.600 0.054 0.000 1.048 348 K CA 2.034 58.328 56.287 0.012 0.000 0.927 348 K CB -0.154 32.336 32.500 -0.016 0.000 0.712 348 K HN 0.510 nan 8.250 nan 0.000 0.441 349 E N -0.212 120.024 120.200 0.060 0.000 2.085 349 E HA -0.236 4.115 4.350 0.001 0.000 0.194 349 E C 1.778 178.465 176.600 0.145 0.000 0.994 349 E CA 1.087 57.533 56.400 0.077 0.000 0.801 349 E CB -0.294 29.430 29.700 0.040 0.000 0.743 349 E HN 0.504 nan 8.360 nan 0.000 0.453 350 W N 1.690 123.012 121.300 0.037 0.000 2.315 350 W HA -0.262 4.399 4.660 0.001 0.000 0.323 350 W C 2.329 178.857 176.519 0.015 0.000 1.233 350 W CA 2.211 59.593 57.345 0.061 0.000 1.267 350 W CB -0.553 28.994 29.460 0.144 0.000 1.160 350 W HN 0.057 nan 8.180 nan 0.000 0.474 351 A N 0.440 123.452 122.820 0.320 0.000 1.908 351 A HA -0.256 4.065 4.320 0.001 0.000 0.218 351 A C 1.899 179.473 177.584 -0.016 0.000 1.181 351 A CA 2.082 54.177 52.037 0.097 0.000 0.627 351 A CB -1.035 17.929 19.000 -0.060 0.000 0.818 351 A HN 0.499 nan 8.150 nan 0.000 0.445 352 E N -1.746 118.459 120.200 0.008 0.000 2.058 352 E HA -0.230 4.121 4.350 0.001 0.000 0.194 352 E C 1.907 178.488 176.600 -0.032 0.000 0.997 352 E CA 1.581 57.970 56.400 -0.018 0.000 0.801 352 E CB -0.330 29.375 29.700 0.008 0.000 0.746 352 E HN 0.758 nan 8.360 nan 0.000 0.450 353 Y N 0.989 121.218 120.300 -0.119 0.000 2.224 353 Y HA -0.157 4.394 4.550 0.001 0.000 0.289 353 Y C 1.864 177.655 175.900 -0.181 0.000 1.146 353 Y CA 1.319 59.324 58.100 -0.159 0.000 1.182 353 Y CB 0.327 38.656 38.460 -0.218 0.000 0.983 353 Y HN -0.160 nan 8.280 nan 0.000 0.524 354 R N 0.040 120.496 120.500 -0.074 0.000 2.319 354 R HA 0.119 4.460 4.340 0.001 0.000 0.204 354 R C 1.351 177.585 176.300 -0.110 0.000 0.954 354 R CA 0.735 56.772 56.100 -0.105 0.000 1.066 354 R CB -0.697 29.542 30.300 -0.101 0.000 0.991 354 R HN 0.565 nan 8.270 nan 0.000 0.486 355 G N 1.340 110.057 108.800 -0.140 0.000 2.148 355 G HA2 -0.269 3.691 3.960 0.001 0.000 0.254 355 G HA3 -0.269 3.691 3.960 0.001 0.000 0.254 355 G C 0.254 175.062 174.900 -0.153 0.000 0.981 355 G CA -0.104 44.930 45.100 -0.109 0.000 0.670 355 G HN 0.343 nan 8.290 nan 0.000 0.528 356 I N 1.833 122.218 120.570 -0.308 0.000 2.389 356 I HA 0.066 4.236 4.170 0.001 0.000 0.295 356 I C 0.868 176.786 176.117 -0.331 0.000 1.117 356 I CA -0.443 60.455 61.300 -0.671 0.000 1.317 356 I CB 0.306 37.871 38.000 -0.725 0.000 1.431 356 I HN 0.166 nan 8.210 nan 0.000 0.521 357 N N 6.877 125.488 118.700 -0.147 0.000 2.438 357 N HA 0.023 4.764 4.740 0.001 0.000 0.267 357 N C 0.983 176.534 175.510 0.068 0.000 1.222 357 N CA 0.096 53.161 53.050 0.026 0.000 0.930 357 N CB 0.974 39.542 38.487 0.136 0.000 1.083 357 N HN 0.619 nan 8.380 nan 0.000 0.476 358 L N 2.540 123.785 121.223 0.038 0.000 2.131 358 L HA -0.182 4.159 4.340 0.001 0.000 0.210 358 L C 2.254 179.212 176.870 0.146 0.000 1.092 358 L CA 0.838 55.728 54.840 0.083 0.000 0.759 358 L CB -0.277 41.805 42.059 0.038 0.000 0.903 358 L HN 0.515 nan 8.230 nan 0.000 0.435 359 S N 0.412 116.178 115.700 0.111 0.000 2.345 359 S HA -0.153 4.318 4.470 0.001 0.000 0.220 359 S C 1.922 176.596 174.600 0.122 0.000 1.031 359 S CA 1.541 59.801 58.200 0.099 0.000 0.996 359 S CB -0.249 62.992 63.200 0.067 0.000 0.882 359 S HN 0.503 nan 8.310 nan 0.000 0.445 360 I N -0.154 120.513 120.570 0.161 0.000 2.493 360 I HA -0.098 4.073 4.170 0.001 0.000 0.254 360 I C 1.974 178.227 176.117 0.227 0.000 1.160 360 I CA 1.260 62.661 61.300 0.169 0.000 1.445 360 I CB -0.433 37.666 38.000 0.165 0.000 1.086 360 I HN 0.272 nan 8.210 nan 0.000 0.433 361 Y N 1.919 122.346 120.300 0.211 0.000 2.114 361 Y HA -0.236 4.315 4.550 0.001 0.000 0.284 361 Y C 2.530 178.491 175.900 0.103 0.000 1.143 361 Y CA 2.115 60.334 58.100 0.198 0.000 1.135 361 Y CB -0.110 38.411 38.460 0.101 0.000 0.980 361 Y HN 0.198 nan 8.280 nan 0.000 0.499 362 E N 0.461 120.715 120.200 0.091 0.000 2.097 362 E HA -0.232 4.118 4.350 0.001 0.000 0.196 362 E C 2.055 178.612 176.600 -0.072 0.000 1.000 362 E CA 1.418 57.817 56.400 -0.002 0.000 0.804 362 E CB -0.179 29.558 29.700 0.062 0.000 0.740 362 E HN 0.495 nan 8.360 nan 0.000 0.454 363 K N 0.518 120.897 120.400 -0.035 0.000 2.009 363 K HA -0.095 4.225 4.320 0.001 0.000 0.210 363 K C 2.362 178.906 176.600 -0.093 0.000 1.049 363 K CA 0.775 57.035 56.287 -0.045 0.000 0.929 363 K CB -0.779 31.712 32.500 -0.015 0.000 0.714 363 K HN 0.051 nan 8.250 nan 0.000 0.440 364 V N 2.449 122.283 119.914 -0.133 0.000 2.407 364 V HA -0.233 3.888 4.120 0.001 0.000 0.248 364 V C 2.264 178.231 176.094 -0.213 0.000 1.055 364 V CA 2.032 64.232 62.300 -0.168 0.000 1.049 364 V CB -0.680 31.047 31.823 -0.161 0.000 0.662 364 V HN 0.425 nan 8.190 nan 0.000 0.455 365 R N 0.893 121.195 120.500 -0.331 0.000 2.346 365 R HA 0.051 4.392 4.340 0.001 0.000 0.199 365 R C 0.522 176.743 176.300 -0.132 0.000 1.015 365 R CA 0.497 56.441 56.100 -0.261 0.000 1.058 365 R CB -0.211 29.884 30.300 -0.343 0.000 0.921 365 R HN 0.436 nan 8.270 nan 0.000 0.475 366 K N 0.000 120.338 120.400 -0.104 0.000 2.780 366 K HA 0.000 4.321 4.320 0.001 0.000 0.191 366 K CA 0.000 56.251 56.287 -0.061 0.000 0.838 366 K CB 0.000 32.470 32.500 -0.049 0.000 1.064 366 K HN 0.000 nan 8.250 nan 0.000 0.543