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 1twi_1_A DATA FIRST_RESID 15 DATA SEQUENCE MLGNDTVEIK DGRFFIDGYD AIELAEKFGT PLYVMSEEQI KINYNRYIEA DATA SEQUENCE FKRWEEETGK EFIVAYAYKA NANLAITRLL AKLGCGADVV SGGELYIAKL DATA SEQUENCE SNVPSKKIVF NGNCKTKEEI IMGIEANIRA FNVDSISELI LINETAKELG DATA SEQUENCE ETANVAFRIN PNVNPKTHPK ISTGLKKNKF GLDVESGIAM KAIKMALEME DATA SEQUENCE YVNVVGVHCH IGSQLTDISP FIEETRKVMD FVVELKEEGI EIEDVNLGGG DATA SEQUENCE LGIPYYKDKQ IPTQKDLADA IINTMLKYKD KVEMPNLILE PGRSLVATAG DATA SEQUENCE YLLGKVHHIK ETPVTKWVMI DAGMNDMMRP AMYEAYHHII NCKVKNEKEV DATA SEQUENCE VSIAGGLCES SDVFGRDREL DKVEVGDVLA IFDVGAYGIS MANNYNARGR DATA SEQUENCE PRMVLTSKKG VFLIRERETY ADLIAKDIVP PHLL 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 15 M HA 0.000 nan 4.480 nan 0.000 0.227 15 M C 0.000 176.414 176.300 0.189 0.000 1.140 15 M CA 0.000 55.440 55.300 0.233 0.000 0.988 15 M CB 0.000 32.719 32.600 0.198 0.000 1.302 16 L N 3.946 125.238 121.223 0.116 0.000 2.628 16 L HA 0.223 4.562 4.340 -0.003 0.000 0.274 16 L C 1.250 178.189 176.870 0.114 0.000 1.209 16 L CA 2.367 57.263 54.840 0.092 0.000 0.930 16 L CB 0.505 42.600 42.059 0.060 0.000 1.183 16 L HN 0.813 nan 8.230 nan 0.000 0.492 17 G N 3.331 112.190 108.800 0.099 0.000 2.253 17 G HA2 -0.288 3.671 3.960 -0.003 0.000 0.251 17 G HA3 -0.288 3.671 3.960 -0.003 0.000 0.251 17 G C 0.416 175.398 174.900 0.136 0.000 0.998 17 G CA 0.117 45.272 45.100 0.092 0.000 0.621 17 G HN 0.678 nan 8.290 nan 0.000 0.524 18 N N 1.898 120.720 118.700 0.205 0.000 3.105 18 N HA 0.257 4.995 4.740 -0.003 0.000 0.256 18 N C -0.016 175.613 175.510 0.197 0.000 1.174 18 N CA -0.122 53.087 53.050 0.265 0.000 1.030 18 N CB 0.787 39.530 38.487 0.426 0.000 1.305 18 N HN 0.295 nan 8.380 nan 0.000 0.509 19 D N -0.151 120.333 120.400 0.140 0.000 2.348 19 D HA -0.072 4.566 4.640 -0.003 0.000 0.216 19 D C 1.399 177.742 176.300 0.071 0.000 0.970 19 D CA 1.132 55.190 54.000 0.097 0.000 0.889 19 D CB 0.384 41.228 40.800 0.074 0.000 0.912 19 D HN 0.443 nan 8.370 nan 0.000 0.524 20 T N -2.013 112.581 114.554 0.067 0.000 3.132 20 T HA 0.277 4.625 4.350 -0.003 0.000 0.274 20 T C 0.464 175.132 174.700 -0.053 0.000 1.011 20 T CA -0.496 61.613 62.100 0.015 0.000 0.899 20 T CB -0.172 68.711 68.868 0.025 0.000 1.089 20 T HN -0.051 nan 8.240 nan 0.000 0.543 21 V N -0.746 119.141 119.914 -0.045 0.000 2.881 21 V HA 0.959 5.078 4.120 -0.003 0.000 0.316 21 V C -0.884 175.210 176.094 -0.000 0.000 1.070 21 V CA -1.083 61.117 62.300 -0.167 0.000 0.976 21 V CB 1.849 33.517 31.823 -0.258 0.000 1.038 21 V HN 0.671 nan 8.190 nan 0.000 0.446 22 E N 2.596 122.788 120.200 -0.012 0.000 2.439 22 E HA 0.516 4.865 4.350 -0.003 0.000 0.279 22 E C -1.926 174.826 176.600 0.253 0.000 1.077 22 E CA -1.071 55.406 56.400 0.129 0.000 0.849 22 E CB 2.117 31.832 29.700 0.024 0.000 1.408 22 E HN 0.502 nan 8.360 nan 0.000 0.457 23 I N 1.349 122.068 120.570 0.248 0.000 2.362 23 I HA 0.400 4.568 4.170 -0.003 0.000 0.289 23 I C -0.454 175.762 176.117 0.164 0.000 0.994 23 I CA -0.635 60.841 61.300 0.293 0.000 1.158 23 I CB 1.052 39.196 38.000 0.240 0.000 1.315 23 I HN 0.506 nan 8.210 nan 0.000 0.451 24 K N 4.667 125.183 120.400 0.193 0.000 2.443 24 K HA 0.318 4.636 4.320 -0.003 0.000 0.252 24 K C -0.923 175.751 176.600 0.123 0.000 0.933 24 K CA -0.748 55.528 56.287 -0.018 0.000 0.792 24 K CB 1.838 34.047 32.500 -0.484 0.000 1.185 24 K HN 0.442 nan 8.250 nan 0.000 0.425 25 D N 1.539 121.975 120.400 0.059 0.000 2.701 25 D HA -0.189 4.450 4.640 -0.003 0.000 0.235 25 D C 0.740 177.115 176.300 0.125 0.000 1.155 25 D CA 1.794 55.844 54.000 0.083 0.000 0.649 25 D CB -1.057 39.793 40.800 0.084 0.000 1.050 25 D HN 1.049 nan 8.370 nan 0.000 0.425 26 G N -0.844 108.030 108.800 0.123 0.000 2.166 26 G HA2 -0.397 3.562 3.960 -0.003 0.000 0.260 26 G HA3 -0.397 3.562 3.960 -0.003 0.000 0.260 26 G C 0.316 175.304 174.900 0.145 0.000 0.986 26 G CA 0.645 45.815 45.100 0.117 0.000 0.683 26 G HN 0.603 nan 8.290 nan 0.000 0.527 27 R N -1.449 119.187 120.500 0.225 0.000 2.837 27 R HA 0.653 4.992 4.340 -0.003 0.000 0.271 27 R C -0.830 175.668 176.300 0.331 0.000 0.993 27 R CA -1.027 55.200 56.100 0.211 0.000 0.931 27 R CB 1.280 31.650 30.300 0.116 0.000 1.206 27 R HN 0.113 nan 8.270 nan 0.000 0.474 28 F N 1.890 121.851 119.950 0.018 0.000 2.396 28 F HA 0.467 4.992 4.527 -0.003 0.000 0.343 28 F C -1.088 174.636 175.800 -0.128 0.000 1.104 28 F CA -0.641 57.384 58.000 0.042 0.000 1.161 28 F CB 0.436 39.442 39.000 0.009 0.000 1.146 28 F HN 0.279 nan 8.300 nan 0.000 0.522 29 F N 5.848 125.469 119.950 -0.549 0.000 2.546 29 F HA 0.603 5.128 4.527 -0.003 0.000 0.320 29 F C -0.609 174.684 175.800 -0.846 0.000 1.076 29 F CA -0.907 56.768 58.000 -0.541 0.000 0.928 29 F CB 1.756 40.590 39.000 -0.276 0.000 1.189 29 F HN 0.171 nan 8.300 nan 0.000 0.465 30 I N 2.659 122.969 120.570 -0.432 0.000 2.439 30 I HA 0.264 4.433 4.170 -0.003 0.000 0.285 30 I C -0.733 175.338 176.117 -0.076 0.000 1.021 30 I CA -0.588 60.462 61.300 -0.417 0.000 1.091 30 I CB 1.529 39.245 38.000 -0.473 0.000 1.242 30 I HN 0.568 nan 8.210 nan 0.000 0.439 31 D N 5.162 125.526 120.400 -0.061 0.000 2.837 31 D HA -0.207 4.431 4.640 -0.003 0.000 0.230 31 D C 1.177 177.413 176.300 -0.107 0.000 1.152 31 D CA 1.754 55.762 54.000 0.013 0.000 0.736 31 D CB -0.809 40.091 40.800 0.166 0.000 1.084 31 D HN 1.169 nan 8.370 nan 0.000 0.429 32 G N -1.502 107.231 108.800 -0.111 0.000 2.199 32 G HA2 -0.364 3.594 3.960 -0.003 0.000 0.254 32 G HA3 -0.364 3.594 3.960 -0.003 0.000 0.254 32 G C 0.047 174.872 174.900 -0.126 0.000 0.982 32 G CA 0.364 45.345 45.100 -0.199 0.000 0.632 32 G HN 0.424 nan 8.290 nan 0.000 0.529 33 Y N 1.405 121.784 120.300 0.132 0.000 2.320 33 Y HA 0.487 5.036 4.550 -0.003 0.000 0.334 33 Y C 0.574 176.353 175.900 -0.202 0.000 1.055 33 Y CA -1.255 56.869 58.100 0.040 0.000 1.143 33 Y CB 1.040 39.475 38.460 -0.041 0.000 1.193 33 Y HN 0.104 nan 8.280 nan 0.000 0.477 34 D N 2.576 122.802 120.400 -0.290 0.000 2.412 34 D HA 0.018 4.656 4.640 -0.003 0.000 0.257 34 D C 0.821 176.876 176.300 -0.409 0.000 1.217 34 D CA 0.397 53.871 54.000 -0.878 0.000 0.897 34 D CB 1.319 41.789 40.800 -0.549 0.000 1.132 34 D HN 0.823 nan 8.370 nan 0.000 0.493 35 A N 4.908 127.488 122.820 -0.401 0.000 1.933 35 A HA -0.153 4.165 4.320 -0.003 0.000 0.218 35 A C 2.357 179.898 177.584 -0.071 0.000 1.175 35 A CA 0.814 52.761 52.037 -0.149 0.000 0.628 35 A CB -0.319 18.688 19.000 0.012 0.000 0.814 35 A HN 0.780 nan 8.150 nan 0.000 0.444 36 I N -0.357 120.157 120.570 -0.094 0.000 2.226 36 I HA -0.261 3.908 4.170 -0.003 0.000 0.245 36 I C 2.428 178.514 176.117 -0.052 0.000 1.100 36 I CA 1.546 62.813 61.300 -0.056 0.000 1.374 36 I CB -0.394 37.570 38.000 -0.059 0.000 1.057 36 I HN 0.426 nan 8.210 nan 0.000 0.413 37 E N 0.620 120.773 120.200 -0.079 0.000 2.150 37 E HA -0.177 4.171 4.350 -0.003 0.000 0.193 37 E C 2.333 178.930 176.600 -0.006 0.000 0.985 37 E CA 0.958 57.328 56.400 -0.049 0.000 0.814 37 E CB -0.041 29.628 29.700 -0.052 0.000 0.752 37 E HN 0.500 nan 8.360 nan 0.000 0.466 38 L N 0.509 121.747 121.223 0.025 0.000 2.056 38 L HA -0.161 4.177 4.340 -0.003 0.000 0.207 38 L C 2.607 179.577 176.870 0.166 0.000 1.078 38 L CA 0.977 55.904 54.840 0.144 0.000 0.749 38 L CB -0.461 41.648 42.059 0.082 0.000 0.901 38 L HN 0.140 nan 8.230 nan 0.000 0.433 39 A N -0.114 122.747 122.820 0.069 0.000 1.933 39 A HA -0.221 4.097 4.320 -0.003 0.000 0.218 39 A C 2.143 179.748 177.584 0.035 0.000 1.175 39 A CA 1.682 53.752 52.037 0.056 0.000 0.628 39 A CB -0.386 18.625 19.000 0.017 0.000 0.814 39 A HN 0.463 nan 8.150 nan 0.000 0.444 40 E N -0.662 119.537 120.200 -0.002 0.000 2.072 40 E HA -0.168 4.181 4.350 -0.003 0.000 0.190 40 E C 2.100 178.652 176.600 -0.081 0.000 0.982 40 E CA 1.328 57.706 56.400 -0.037 0.000 0.803 40 E CB -0.095 29.576 29.700 -0.049 0.000 0.755 40 E HN 0.688 nan 8.360 nan 0.000 0.453 41 K N 0.160 120.483 120.400 -0.129 0.000 2.076 41 K HA -0.067 4.251 4.320 -0.003 0.000 0.204 41 K C 1.251 177.587 176.600 -0.440 0.000 1.051 41 K CA 1.035 57.118 56.287 -0.340 0.000 0.949 41 K CB 0.093 32.282 32.500 -0.519 0.000 0.726 41 K HN 0.027 nan 8.250 nan 0.000 0.443 42 F N 0.394 120.317 119.950 -0.044 0.000 2.721 42 F HA 0.320 4.845 4.527 -0.003 0.000 0.301 42 F C 0.865 176.651 175.800 -0.023 0.000 1.096 42 F CA 0.389 58.368 58.000 -0.035 0.000 1.308 42 F CB 0.960 39.938 39.000 -0.037 0.000 1.086 42 F HN 0.238 nan 8.300 nan 0.000 0.587 43 G N 0.815 109.684 108.800 0.116 0.000 2.730 43 G HA2 0.044 4.002 3.960 -0.003 0.000 0.686 43 G HA3 0.044 4.002 3.960 -0.003 0.000 0.686 43 G C -0.427 174.520 174.900 0.078 0.000 1.343 43 G CA -0.627 44.517 45.100 0.073 0.000 0.826 43 G HN 0.350 nan 8.290 nan 0.000 0.582 44 T N -0.503 114.087 114.554 0.059 0.000 2.924 44 T HA 0.853 5.201 4.350 -0.003 0.000 0.291 44 T C -2.431 172.300 174.700 0.050 0.000 1.045 44 T CA -1.103 61.026 62.100 0.048 0.000 1.015 44 T CB 2.674 71.571 68.868 0.047 0.000 1.103 44 T HN 0.782 nan 8.240 nan 0.000 0.496 45 P HA 0.474 nan 4.420 nan 0.000 0.272 45 P C -1.277 176.016 177.300 -0.012 0.000 1.223 45 P CA -0.573 62.519 63.100 -0.012 0.000 0.784 45 P CB 0.827 32.509 31.700 -0.030 0.000 0.923 46 L N 2.743 123.932 121.223 -0.056 0.000 2.464 46 L HA 0.440 4.778 4.340 -0.003 0.000 0.266 46 L C -1.401 175.429 176.870 -0.066 0.000 0.965 46 L CA -0.872 53.957 54.840 -0.018 0.000 0.833 46 L CB 1.516 43.584 42.059 0.015 0.000 1.296 46 L HN 0.200 nan 8.230 nan 0.000 0.405 47 Y N 3.700 123.989 120.300 -0.018 0.000 2.304 47 Y HA 0.599 5.148 4.550 -0.003 0.000 0.328 47 Y C -0.106 175.777 175.900 -0.029 0.000 1.123 47 Y CA -0.089 58.005 58.100 -0.010 0.000 1.218 47 Y CB 1.700 40.150 38.460 -0.017 0.000 1.207 47 Y HN 0.324 nan 8.280 nan 0.000 0.495 48 V N 5.770 125.791 119.914 0.178 0.000 2.487 48 V HA 0.382 4.501 4.120 -0.003 0.000 0.298 48 V C -0.388 175.805 176.094 0.164 0.000 1.028 48 V CA -0.958 61.401 62.300 0.098 0.000 0.860 48 V CB 1.476 33.340 31.823 0.069 0.000 0.991 48 V HN 0.653 nan 8.190 nan 0.000 0.427 49 M N 3.325 122.973 119.600 0.080 0.000 2.227 49 M HA 0.391 4.870 4.480 -0.003 0.000 0.335 49 M C 0.079 176.420 176.300 0.069 0.000 1.053 49 M CA -0.124 55.221 55.300 0.076 0.000 0.973 49 M CB 1.578 34.181 32.600 0.004 0.000 1.623 49 M HN 0.630 nan 8.290 nan 0.000 0.434 50 S N 2.048 117.816 115.700 0.112 0.000 2.439 50 S HA 0.119 4.587 4.470 -0.003 0.000 0.282 50 S C 1.099 175.734 174.600 0.058 0.000 1.170 50 S CA -0.310 57.947 58.200 0.094 0.000 1.054 50 S CB 0.448 63.729 63.200 0.135 0.000 0.956 50 S HN 0.787 nan 8.310 nan 0.000 0.490 51 E N 3.328 123.556 120.200 0.046 0.000 2.077 51 E HA -0.202 4.147 4.350 -0.003 0.000 0.193 51 E C 1.539 178.158 176.600 0.031 0.000 0.989 51 E CA 1.412 57.825 56.400 0.022 0.000 0.800 51 E CB -0.115 29.602 29.700 0.028 0.000 0.746 51 E HN 0.816 nan 8.360 nan 0.000 0.452 52 E N 0.617 120.849 120.200 0.053 0.000 2.110 52 E HA -0.247 4.102 4.350 -0.003 0.000 0.193 52 E C 1.987 178.622 176.600 0.058 0.000 0.988 52 E CA 1.533 57.965 56.400 0.053 0.000 0.804 52 E CB -0.221 29.512 29.700 0.054 0.000 0.745 52 E HN 0.182 nan 8.360 nan 0.000 0.458 53 Q N 0.290 120.130 119.800 0.068 0.000 2.124 53 Q HA -0.076 4.263 4.340 -0.003 0.000 0.202 53 Q C 2.029 178.069 176.000 0.066 0.000 0.977 53 Q CA 1.852 57.701 55.803 0.077 0.000 0.850 53 Q CB -0.317 28.485 28.738 0.106 0.000 0.901 53 Q HN 0.502 nan 8.270 nan 0.000 0.429 54 I N 0.004 120.598 120.570 0.040 0.000 2.226 54 I HA -0.299 3.869 4.170 -0.003 0.000 0.245 54 I C 2.106 178.260 176.117 0.062 0.000 1.100 54 I CA 1.356 62.666 61.300 0.017 0.000 1.374 54 I CB -0.280 37.684 38.000 -0.059 0.000 1.057 54 I HN 0.184 nan 8.210 nan 0.000 0.413 55 K N 0.786 121.221 120.400 0.058 0.000 2.057 55 K HA -0.127 4.191 4.320 -0.003 0.000 0.207 55 K C 2.096 178.781 176.600 0.141 0.000 1.049 55 K CA 1.362 57.711 56.287 0.104 0.000 0.931 55 K CB -0.174 32.369 32.500 0.071 0.000 0.714 55 K HN 0.290 nan 8.250 nan 0.000 0.440 56 I N 1.760 122.391 120.570 0.102 0.000 2.179 56 I HA -0.297 3.871 4.170 -0.003 0.000 0.242 56 I C 1.783 177.964 176.117 0.108 0.000 1.088 56 I CA 1.070 62.425 61.300 0.091 0.000 1.357 56 I CB -0.321 37.720 38.000 0.070 0.000 1.051 56 I HN 0.182 nan 8.210 nan 0.000 0.409 57 N N 0.191 118.967 118.700 0.127 0.000 2.120 57 N HA -0.241 4.497 4.740 -0.003 0.000 0.188 57 N C 1.780 177.442 175.510 0.254 0.000 1.024 57 N CA 1.343 54.489 53.050 0.159 0.000 0.852 57 N CB -0.600 37.981 38.487 0.157 0.000 1.003 57 N HN 0.373 nan 8.380 nan 0.000 0.424 58 Y N 2.076 122.458 120.300 0.136 0.000 2.163 58 Y HA -0.078 4.470 4.550 -0.003 0.000 0.288 58 Y C 1.789 177.807 175.900 0.196 0.000 1.136 58 Y CA 1.422 59.621 58.100 0.164 0.000 1.147 58 Y CB -0.450 38.044 38.460 0.057 0.000 0.987 58 Y HN 0.013 nan 8.280 nan 0.000 0.509 59 N N 0.406 119.169 118.700 0.106 0.000 2.289 59 N HA -0.144 4.594 4.740 -0.003 0.000 0.184 59 N C 1.876 177.383 175.510 -0.005 0.000 1.016 59 N CA 1.275 54.335 53.050 0.017 0.000 0.872 59 N CB -0.356 38.179 38.487 0.080 0.000 0.973 59 N HN 0.422 nan 8.380 nan 0.000 0.433 60 R N -0.511 120.000 120.500 0.018 0.000 2.096 60 R HA -0.083 4.256 4.340 -0.003 0.000 0.235 60 R C 1.756 178.024 176.300 -0.052 0.000 1.127 60 R CA 1.065 57.142 56.100 -0.038 0.000 0.968 60 R CB -0.284 29.973 30.300 -0.073 0.000 0.861 60 R HN 0.295 nan 8.270 nan 0.000 0.440 61 Y N 0.437 120.734 120.300 -0.004 0.000 2.200 61 Y HA -0.187 4.361 4.550 -0.003 0.000 0.290 61 Y C 2.228 178.175 175.900 0.079 0.000 1.137 61 Y CA 1.042 59.199 58.100 0.094 0.000 1.163 61 Y CB -0.030 38.458 38.460 0.047 0.000 0.988 61 Y HN -0.009 nan 8.280 nan 0.000 0.518 62 I N -0.171 120.439 120.570 0.067 0.000 2.226 62 I HA -0.245 3.923 4.170 -0.003 0.000 0.245 62 I C 2.335 178.470 176.117 0.031 0.000 1.100 62 I CA 1.585 62.913 61.300 0.047 0.000 1.374 62 I CB -1.192 36.764 38.000 -0.073 0.000 1.057 62 I HN 0.230 nan 8.210 nan 0.000 0.413 63 E N 1.375 121.573 120.200 -0.002 0.000 2.072 63 E HA -0.134 4.214 4.350 -0.003 0.000 0.191 63 E C 2.209 178.762 176.600 -0.079 0.000 0.985 63 E CA 1.609 57.992 56.400 -0.029 0.000 0.801 63 E CB -0.108 29.573 29.700 -0.031 0.000 0.750 63 E HN 0.377 nan 8.360 nan 0.000 0.452 64 A N -0.706 122.051 122.820 -0.105 0.000 1.930 64 A HA -0.050 4.268 4.320 -0.003 0.000 0.217 64 A C 1.671 178.996 177.584 -0.433 0.000 1.175 64 A CA 1.090 52.970 52.037 -0.262 0.000 0.627 64 A CB -0.505 18.309 19.000 -0.311 0.000 0.815 64 A HN 0.359 nan 8.150 nan 0.000 0.443 65 F N 0.047 119.796 119.950 -0.335 0.000 2.695 65 F HA 0.127 4.652 4.527 -0.003 0.000 0.303 65 F C 1.981 177.533 175.800 -0.414 0.000 1.091 65 F CA 0.501 58.153 58.000 -0.580 0.000 1.300 65 F CB 0.317 38.406 39.000 -1.519 0.000 1.071 65 F HN 0.285 nan 8.300 nan 0.000 0.578 66 K N 0.823 121.178 120.400 -0.075 0.000 2.280 66 K HA -0.187 4.131 4.320 -0.003 0.000 0.202 66 K C 2.050 178.678 176.600 0.047 0.000 1.047 66 K CA 1.093 57.398 56.287 0.030 0.000 0.942 66 K CB -0.377 32.145 32.500 0.037 0.000 0.739 66 K HN 0.227 nan 8.250 nan 0.000 0.457 67 R N 0.799 121.302 120.500 0.005 0.000 2.117 67 R HA -0.180 4.158 4.340 -0.003 0.000 0.243 67 R C 1.954 178.314 176.300 0.100 0.000 1.143 67 R CA 1.668 57.780 56.100 0.021 0.000 0.968 67 R CB -0.401 29.888 30.300 -0.018 0.000 0.863 67 R HN 0.600 nan 8.270 nan 0.000 0.444 68 W N 1.969 123.252 121.300 -0.028 0.000 2.333 68 W HA -0.253 4.405 4.660 -0.003 0.000 0.316 68 W C 1.858 178.421 176.519 0.073 0.000 1.215 68 W CA 1.975 59.349 57.345 0.049 0.000 1.278 68 W CB -0.282 29.250 29.460 0.121 0.000 1.154 68 W HN 0.286 nan 8.180 nan 0.000 0.486 69 E N 0.753 121.055 120.200 0.170 0.000 2.110 69 E HA -0.247 4.102 4.350 -0.003 0.000 0.193 69 E C 1.746 178.323 176.600 -0.038 0.000 0.988 69 E CA 1.710 58.144 56.400 0.055 0.000 0.804 69 E CB -0.488 29.308 29.700 0.160 0.000 0.745 69 E HN 0.448 nan 8.360 nan 0.000 0.458 70 E N 0.351 120.542 120.200 -0.015 0.000 2.077 70 E HA -0.177 4.172 4.350 -0.003 0.000 0.193 70 E C 2.061 178.612 176.600 -0.081 0.000 0.989 70 E CA 1.328 57.708 56.400 -0.034 0.000 0.800 70 E CB -0.004 29.686 29.700 -0.016 0.000 0.746 70 E HN 0.371 nan 8.360 nan 0.000 0.452 71 E N -0.670 119.452 120.200 -0.130 0.000 2.318 71 E HA -0.050 4.298 4.350 -0.003 0.000 0.193 71 E C 1.794 178.245 176.600 -0.248 0.000 0.998 71 E CA 1.249 57.551 56.400 -0.164 0.000 0.859 71 E CB 0.416 30.030 29.700 -0.143 0.000 0.812 71 E HN 0.263 nan 8.360 nan 0.000 0.492 72 T N -4.277 110.040 114.554 -0.396 0.000 2.985 72 T HA 0.254 4.603 4.350 -0.003 0.000 0.254 72 T C 1.591 176.137 174.700 -0.257 0.000 1.021 72 T CA 0.501 62.339 62.100 -0.437 0.000 0.957 72 T CB 0.866 69.191 68.868 -0.905 0.000 1.047 72 T HN 0.183 nan 8.240 nan 0.000 0.511 73 G N 1.807 110.494 108.800 -0.188 0.000 2.189 73 G HA2 -0.252 3.706 3.960 -0.003 0.000 0.267 73 G HA3 -0.252 3.706 3.960 -0.003 0.000 0.267 73 G C 0.215 175.084 174.900 -0.051 0.000 0.975 73 G CA 0.506 45.553 45.100 -0.088 0.000 0.644 73 G HN 0.619 nan 8.290 nan 0.000 0.537 74 K N 0.506 120.854 120.400 -0.087 0.000 2.209 74 K HA 0.558 4.876 4.320 -0.003 0.000 0.238 74 K C 0.469 177.175 176.600 0.176 0.000 1.028 74 K CA -0.663 55.659 56.287 0.057 0.000 0.935 74 K CB 0.683 33.259 32.500 0.127 0.000 1.162 74 K HN 0.428 nan 8.250 nan 0.000 0.485 75 E N 0.220 120.562 120.200 0.236 0.000 2.283 75 E HA 0.238 4.586 4.350 -0.003 0.000 0.271 75 E C -1.238 175.605 176.600 0.406 0.000 1.031 75 E CA -0.502 56.053 56.400 0.258 0.000 0.868 75 E CB 0.700 30.486 29.700 0.144 0.000 1.094 75 E HN 0.258 nan 8.360 nan 0.000 0.401 76 F N 4.569 124.656 119.950 0.229 0.000 2.449 76 F HA 0.501 5.026 4.527 -0.003 0.000 0.342 76 F C -1.347 174.492 175.800 0.066 0.000 1.127 76 F CA -0.720 57.378 58.000 0.164 0.000 0.975 76 F CB 0.635 39.765 39.000 0.218 0.000 1.146 76 F HN 0.281 nan 8.300 nan 0.000 0.444 77 I N 6.849 126.912 120.570 -0.845 0.000 2.466 77 I HA 0.347 4.515 4.170 -0.003 0.000 0.289 77 I C -1.067 174.556 176.117 -0.825 0.000 1.026 77 I CA -1.187 59.738 61.300 -0.625 0.000 1.078 77 I CB 2.084 39.906 38.000 -0.296 0.000 1.249 77 I HN 0.239 nan 8.210 nan 0.000 0.429 78 V N 5.620 125.203 119.914 -0.551 0.000 2.368 78 V HA 0.415 4.533 4.120 -0.003 0.000 0.266 78 V C 0.573 176.562 176.094 -0.176 0.000 1.045 78 V CA -0.430 61.643 62.300 -0.378 0.000 0.899 78 V CB 1.131 32.890 31.823 -0.106 0.000 1.006 78 V HN 0.819 nan 8.190 nan 0.000 0.470 79 A N 5.581 128.288 122.820 -0.188 0.000 2.582 79 A HA 0.455 4.773 4.320 -0.003 0.000 0.336 79 A C -0.426 177.127 177.584 -0.051 0.000 1.445 79 A CA -0.504 51.463 52.037 -0.117 0.000 0.997 79 A CB -0.286 18.621 19.000 -0.155 0.000 1.148 79 A HN 0.804 nan 8.150 nan 0.000 0.514 80 Y N 3.072 123.330 120.300 -0.071 0.000 2.721 80 Y HA 0.209 4.757 4.550 -0.003 0.000 0.329 80 Y C 0.621 176.552 175.900 0.052 0.000 1.211 80 Y CA -0.204 57.892 58.100 -0.007 0.000 1.512 80 Y CB 0.386 38.870 38.460 0.039 0.000 1.249 80 Y HN 0.760 nan 8.280 nan 0.000 0.549 81 A N 7.525 130.005 122.820 -0.566 0.000 2.457 81 A HA 0.144 4.462 4.320 -0.003 0.000 0.298 81 A C 0.273 177.404 177.584 -0.755 0.000 1.288 81 A CA -0.473 51.268 52.037 -0.494 0.000 0.956 81 A CB -0.681 18.157 19.000 -0.270 0.000 1.135 81 A HN 0.907 nan 8.150 nan 0.000 0.535 82 Y N 2.390 122.262 120.300 -0.713 0.000 2.298 82 Y HA -0.271 4.277 4.550 -0.003 0.000 0.287 82 Y C 2.497 178.193 175.900 -0.340 0.000 1.164 82 Y CA 1.979 59.775 58.100 -0.508 0.000 1.229 82 Y CB -0.120 38.183 38.460 -0.263 0.000 0.977 82 Y HN 0.845 nan 8.280 nan 0.000 0.538 83 K N -0.265 120.069 120.400 -0.111 0.000 2.280 83 K HA -0.085 4.233 4.320 -0.003 0.000 0.202 83 K C 2.013 178.520 176.600 -0.155 0.000 1.047 83 K CA 1.288 57.552 56.287 -0.038 0.000 0.942 83 K CB -0.494 32.048 32.500 0.070 0.000 0.739 83 K HN 0.184 nan 8.250 nan 0.000 0.457 84 A N 1.442 124.036 122.820 -0.376 0.000 2.014 84 A HA -0.070 4.248 4.320 -0.003 0.000 0.218 84 A C 0.658 177.995 177.584 -0.412 0.000 1.163 84 A CA 0.899 52.493 52.037 -0.738 0.000 0.652 84 A CB -0.171 18.495 19.000 -0.556 0.000 0.808 84 A HN 0.551 nan 8.150 nan 0.000 0.449 85 N N -2.618 115.953 118.700 -0.214 0.000 4.296 85 N HA 0.195 4.933 4.740 -0.003 0.000 0.183 85 N C -0.898 174.520 175.510 -0.154 0.000 1.159 85 N CA 0.528 53.492 53.050 -0.144 0.000 0.980 85 N CB 0.428 38.860 38.487 -0.092 0.000 1.621 85 N HN 0.133 nan 8.380 nan 0.000 0.861 86 A N 2.724 125.423 122.820 -0.201 0.000 2.630 86 A HA 0.162 4.480 4.320 -0.003 0.000 0.290 86 A C 0.618 178.070 177.584 -0.220 0.000 1.267 86 A CA -0.524 51.329 52.037 -0.306 0.000 0.950 86 A CB -0.289 18.595 19.000 -0.193 0.000 1.144 86 A HN 0.591 nan 8.150 nan 0.000 0.527 87 N N 0.780 119.369 118.700 -0.185 0.000 2.412 87 N HA -0.026 4.712 4.740 -0.003 0.000 0.258 87 N C 0.881 176.299 175.510 -0.154 0.000 1.236 87 N CA -0.134 52.828 53.050 -0.147 0.000 0.882 87 N CB 0.581 38.979 38.487 -0.148 0.000 1.066 87 N HN 0.208 nan 8.380 nan 0.000 0.465 88 L N 5.356 126.513 121.223 -0.111 0.000 2.127 88 L HA -0.122 4.217 4.340 -0.003 0.000 0.211 88 L C 2.302 179.102 176.870 -0.117 0.000 1.089 88 L CA 2.078 56.858 54.840 -0.101 0.000 0.757 88 L CB -0.858 41.164 42.059 -0.061 0.000 0.899 88 L HN 0.788 nan 8.230 nan 0.000 0.434 89 A N -0.778 121.972 122.820 -0.118 0.000 1.929 89 A HA -0.109 4.210 4.320 -0.003 0.000 0.216 89 A C 2.094 179.587 177.584 -0.151 0.000 1.176 89 A CA 1.511 53.471 52.037 -0.128 0.000 0.628 89 A CB -0.575 18.354 19.000 -0.118 0.000 0.816 89 A HN 0.364 nan 8.150 nan 0.000 0.444 90 I N 1.068 121.538 120.570 -0.167 0.000 2.226 90 I HA -0.189 3.979 4.170 -0.003 0.000 0.245 90 I C 2.817 178.784 176.117 -0.251 0.000 1.100 90 I CA 2.259 63.436 61.300 -0.205 0.000 1.374 90 I CB -1.908 35.967 38.000 -0.208 0.000 1.057 90 I HN 0.553 nan 8.210 nan 0.000 0.413 91 T N -1.190 113.212 114.554 -0.253 0.000 2.867 91 T HA -0.130 4.218 4.350 -0.003 0.000 0.268 91 T C 2.060 176.672 174.700 -0.146 0.000 1.057 91 T CA 0.790 62.740 62.100 -0.250 0.000 1.136 91 T CB -0.340 68.315 68.868 -0.356 0.000 0.874 91 T HN 0.266 nan 8.240 nan 0.000 0.466 92 R N 0.184 120.602 120.500 -0.136 0.000 2.092 92 R HA 0.125 4.464 4.340 -0.003 0.000 0.231 92 R C 2.428 178.645 176.300 -0.138 0.000 1.119 92 R CA 1.099 57.130 56.100 -0.115 0.000 0.970 92 R CB -0.599 29.635 30.300 -0.109 0.000 0.864 92 R HN 0.324 nan 8.270 nan 0.000 0.440 93 L N 1.267 122.391 121.223 -0.164 0.000 1.989 93 L HA -0.163 4.175 4.340 -0.003 0.000 0.211 93 L C 1.944 178.684 176.870 -0.217 0.000 1.071 93 L CA 1.734 56.470 54.840 -0.175 0.000 0.749 93 L CB -0.577 41.376 42.059 -0.176 0.000 0.890 93 L HN 0.111 nan 8.230 nan 0.000 0.431 94 L N -0.437 120.624 121.223 -0.270 0.000 2.079 94 L HA -0.220 4.119 4.340 -0.003 0.000 0.210 94 L C 2.681 179.385 176.870 -0.276 0.000 1.081 94 L CA 1.296 55.925 54.840 -0.352 0.000 0.752 94 L CB -0.914 40.890 42.059 -0.425 0.000 0.896 94 L HN 0.447 nan 8.230 nan 0.000 0.433 95 A N -0.099 122.625 122.820 -0.160 0.000 1.877 95 A HA -0.225 4.094 4.320 -0.003 0.000 0.216 95 A C 2.311 179.821 177.584 -0.124 0.000 1.186 95 A CA 1.660 53.631 52.037 -0.109 0.000 0.620 95 A CB -0.375 18.587 19.000 -0.063 0.000 0.822 95 A HN 0.307 nan 8.150 nan 0.000 0.443 96 K N -0.411 119.912 120.400 -0.128 0.000 2.209 96 K HA -0.008 4.310 4.320 -0.003 0.000 0.204 96 K C 1.485 178.016 176.600 -0.114 0.000 1.048 96 K CA 1.008 57.231 56.287 -0.106 0.000 0.940 96 K CB -0.327 32.114 32.500 -0.100 0.000 0.729 96 K HN 0.495 nan 8.250 nan 0.000 0.451 97 L N -0.409 120.699 121.223 -0.193 0.000 2.552 97 L HA 0.007 4.345 4.340 -0.003 0.000 0.227 97 L C 1.229 178.013 176.870 -0.144 0.000 1.146 97 L CA 0.616 55.329 54.840 -0.212 0.000 0.858 97 L CB -0.145 41.641 42.059 -0.456 0.000 0.969 97 L HN 0.447 nan 8.230 nan 0.000 0.451 98 G N -0.988 107.736 108.800 -0.126 0.000 2.159 98 G HA2 -0.267 3.692 3.960 -0.003 0.000 0.227 98 G HA3 -0.267 3.692 3.960 -0.003 0.000 0.227 98 G C 0.272 175.166 174.900 -0.010 0.000 0.986 98 G CA -0.075 45.013 45.100 -0.019 0.000 0.651 98 G HN 0.301 nan 8.290 nan 0.000 0.523 99 C N 1.319 120.516 119.300 -0.172 0.000 2.605 99 C HA 0.697 5.155 4.460 -0.003 0.000 0.404 99 C C 1.717 176.684 174.990 -0.039 0.000 1.284 99 C CA 0.814 59.770 59.018 -0.102 0.000 2.199 99 C CB -0.035 27.498 27.740 -0.344 0.000 2.647 99 C HN 0.925 nan 8.230 nan 0.000 0.604 100 G N 2.105 110.896 108.800 -0.016 0.000 2.543 100 G HA2 0.710 4.669 3.960 -0.003 0.000 0.267 100 G HA3 0.710 4.669 3.960 -0.003 0.000 0.267 100 G C -0.999 173.887 174.900 -0.023 0.000 1.406 100 G CA 0.172 45.241 45.100 -0.051 0.000 1.048 100 G HN 1.432 nan 8.290 nan 0.000 0.548 101 A N -0.386 122.355 122.820 -0.132 0.000 2.427 101 A HA 0.561 4.879 4.320 -0.003 0.000 0.298 101 A C -1.616 175.767 177.584 -0.335 0.000 1.036 101 A CA -0.500 51.384 52.037 -0.255 0.000 0.701 101 A CB 1.987 20.632 19.000 -0.591 0.000 1.250 101 A HN 0.622 nan 8.150 nan 0.000 0.412 102 D N 1.952 122.160 120.400 -0.321 0.000 2.412 102 D HA 0.438 5.076 4.640 -0.003 0.000 0.224 102 D C -0.152 175.917 176.300 -0.385 0.000 1.093 102 D CA -0.123 53.700 54.000 -0.294 0.000 0.850 102 D CB 1.119 41.790 40.800 -0.215 0.000 1.046 102 D HN 0.725 nan 8.370 nan 0.000 0.507 103 V N 1.893 121.542 119.914 -0.441 0.000 2.630 103 V HA 0.617 4.735 4.120 -0.003 0.000 0.305 103 V C 0.811 176.697 176.094 -0.348 0.000 1.046 103 V CA -0.559 61.444 62.300 -0.495 0.000 0.934 103 V CB 1.513 32.905 31.823 -0.718 0.000 1.003 103 V HN 0.483 nan 8.190 nan 0.000 0.451 104 V N 0.074 119.862 119.914 -0.210 0.000 3.346 104 V HA 0.595 4.713 4.120 -0.003 0.000 0.309 104 V C 0.394 176.587 176.094 0.165 0.000 1.457 104 V CA 0.638 62.967 62.300 0.048 0.000 1.069 104 V CB -0.813 31.040 31.823 0.050 0.000 0.944 104 V HN 1.435 nan 8.190 nan 0.000 0.449 105 S N -1.560 114.085 115.700 -0.091 0.000 2.588 105 S HA 0.653 5.121 4.470 -0.003 0.000 0.269 105 S C 0.873 175.391 174.600 -0.136 0.000 1.157 105 S CA 0.145 58.374 58.200 0.049 0.000 0.824 105 S CB 0.982 64.211 63.200 0.048 0.000 1.126 105 S HN 0.680 nan 8.310 nan 0.000 0.464 106 G N 0.632 109.473 108.800 0.068 0.000 2.450 106 G HA2 0.068 4.026 3.960 -0.003 0.000 0.220 106 G HA3 0.068 4.026 3.960 -0.003 0.000 0.220 106 G C 1.264 176.156 174.900 -0.014 0.000 1.130 106 G CA 0.984 46.101 45.100 0.029 0.000 0.760 106 G HN 1.273 nan 8.290 nan 0.000 0.557 107 G N 0.502 109.292 108.800 -0.017 0.000 2.418 107 G HA2 -0.123 3.835 3.960 -0.003 0.000 0.217 107 G HA3 -0.123 3.835 3.960 -0.003 0.000 0.217 107 G C 1.609 176.540 174.900 0.051 0.000 1.158 107 G CA 0.998 46.097 45.100 -0.001 0.000 0.771 107 G HN 0.521 nan 8.290 nan 0.000 0.545 108 E N -0.380 119.811 120.200 -0.014 0.000 2.150 108 E HA -0.059 4.289 4.350 -0.003 0.000 0.193 108 E C 2.366 178.889 176.600 -0.128 0.000 0.985 108 E CA 0.523 56.930 56.400 0.012 0.000 0.814 108 E CB -0.113 29.549 29.700 -0.063 0.000 0.752 108 E HN 0.350 nan 8.360 nan 0.000 0.466 109 L N 0.239 121.306 121.223 -0.260 0.000 2.056 109 L HA -0.178 4.161 4.340 -0.003 0.000 0.207 109 L C 2.155 178.973 176.870 -0.087 0.000 1.078 109 L CA 1.667 56.324 54.840 -0.305 0.000 0.749 109 L CB -0.681 41.150 42.059 -0.380 0.000 0.901 109 L HN 0.098 nan 8.230 nan 0.000 0.433 110 Y N 0.098 120.329 120.300 -0.115 0.000 2.097 110 Y HA -0.274 4.274 4.550 -0.003 0.000 0.282 110 Y C 2.382 178.268 175.900 -0.023 0.000 1.152 110 Y CA 2.351 60.419 58.100 -0.054 0.000 1.136 110 Y CB -0.260 38.181 38.460 -0.031 0.000 0.975 110 Y HN 0.219 nan 8.280 nan 0.000 0.498 111 I N -0.115 120.572 120.570 0.195 0.000 2.226 111 I HA -0.352 3.817 4.170 -0.003 0.000 0.245 111 I C 2.650 178.857 176.117 0.149 0.000 1.100 111 I CA 1.205 62.600 61.300 0.158 0.000 1.374 111 I CB -0.730 37.405 38.000 0.225 0.000 1.057 111 I HN 0.346 nan 8.210 nan 0.000 0.413 112 A N 0.665 123.569 122.820 0.139 0.000 1.908 112 A HA -0.203 4.115 4.320 -0.003 0.000 0.218 112 A C 2.311 179.864 177.584 -0.051 0.000 1.181 112 A CA 1.534 53.589 52.037 0.030 0.000 0.627 112 A CB -0.333 18.451 19.000 -0.360 0.000 0.818 112 A HN 0.203 nan 8.150 nan 0.000 0.445 113 K N -0.104 120.226 120.400 -0.117 0.000 2.057 113 K HA 0.036 4.354 4.320 -0.003 0.000 0.206 113 K C 1.799 178.308 176.600 -0.152 0.000 1.050 113 K CA 0.942 57.145 56.287 -0.140 0.000 0.935 113 K CB -0.678 31.723 32.500 -0.165 0.000 0.715 113 K HN 0.541 nan 8.250 nan 0.000 0.439 114 L N 1.143 122.246 121.223 -0.201 0.000 2.456 114 L HA -0.071 4.267 4.340 -0.003 0.000 0.224 114 L C 1.579 178.389 176.870 -0.101 0.000 1.148 114 L CA 0.652 55.379 54.840 -0.188 0.000 0.825 114 L CB -0.175 41.739 42.059 -0.241 0.000 0.937 114 L HN 0.021 nan 8.230 nan 0.000 0.450 115 S N -0.589 115.077 115.700 -0.057 0.000 2.575 115 S HA 0.019 4.488 4.470 -0.003 0.000 0.215 115 S C 0.714 175.286 174.600 -0.046 0.000 0.966 115 S CA 0.000 58.179 58.200 -0.036 0.000 0.911 115 S CB -0.053 63.161 63.200 0.023 0.000 0.780 115 S HN 0.485 nan 8.310 nan 0.000 0.514 116 N N 0.718 119.383 118.700 -0.059 0.000 2.818 116 N HA -0.144 4.595 4.740 -0.003 0.000 0.250 116 N C -0.647 174.830 175.510 -0.055 0.000 1.108 116 N CA 0.322 53.335 53.050 -0.061 0.000 0.745 116 N CB -1.840 36.611 38.487 -0.059 0.000 1.104 116 N HN 0.147 nan 8.380 nan 0.000 0.557 117 V N 1.274 121.158 119.914 -0.050 0.000 2.521 117 V HA 0.195 4.313 4.120 -0.003 0.000 0.286 117 V C -1.581 174.469 176.094 -0.072 0.000 1.034 117 V CA -0.741 61.526 62.300 -0.055 0.000 1.045 117 V CB 0.672 32.460 31.823 -0.060 0.000 0.974 117 V HN 0.119 nan 8.190 nan 0.000 0.480 118 P HA 0.084 nan 4.420 nan 0.000 0.265 118 P C 0.859 178.112 177.300 -0.079 0.000 1.193 118 P CA 0.305 63.368 63.100 -0.061 0.000 0.765 118 P CB 0.577 32.249 31.700 -0.046 0.000 0.823 119 S N 2.102 117.756 115.700 -0.077 0.000 2.400 119 S HA -0.144 4.325 4.470 -0.003 0.000 0.232 119 S C 1.518 176.063 174.600 -0.091 0.000 1.025 119 S CA 1.289 59.433 58.200 -0.092 0.000 0.993 119 S CB -0.311 62.844 63.200 -0.075 0.000 0.808 119 S HN 0.434 nan 8.310 nan 0.000 0.478 120 K N 1.268 121.628 120.400 -0.067 0.000 2.555 120 K HA 0.124 4.442 4.320 -0.003 0.000 0.193 120 K C 0.785 177.342 176.600 -0.072 0.000 1.032 120 K CA 0.578 56.829 56.287 -0.060 0.000 1.004 120 K CB -0.031 32.448 32.500 -0.035 0.000 0.804 120 K HN 0.336 nan 8.250 nan 0.000 0.496 121 K N 0.139 120.487 120.400 -0.088 0.000 2.514 121 K HA 0.301 4.619 4.320 -0.003 0.000 0.207 121 K C -0.146 176.370 176.600 -0.138 0.000 1.035 121 K CA -0.067 56.160 56.287 -0.100 0.000 1.113 121 K CB 0.776 33.227 32.500 -0.082 0.000 0.846 121 K HN -0.043 nan 8.250 nan 0.000 0.491 122 I N 2.168 122.643 120.570 -0.160 0.000 2.378 122 I HA 0.206 4.374 4.170 -0.003 0.000 0.291 122 I C -0.292 175.695 176.117 -0.217 0.000 0.992 122 I CA -1.253 59.916 61.300 -0.219 0.000 1.154 122 I CB 1.752 39.604 38.000 -0.246 0.000 1.315 122 I HN -0.222 nan 8.210 nan 0.000 0.448 123 V N 3.164 122.943 119.914 -0.225 0.000 2.628 123 V HA 0.558 4.676 4.120 -0.003 0.000 0.306 123 V C -1.047 174.945 176.094 -0.170 0.000 1.045 123 V CA -0.738 61.447 62.300 -0.192 0.000 0.905 123 V CB 2.253 33.975 31.823 -0.168 0.000 0.997 123 V HN 0.513 nan 8.190 nan 0.000 0.436 124 F N 4.229 123.985 119.950 -0.324 0.000 2.375 124 F HA 0.618 5.143 4.527 -0.003 0.000 0.361 124 F C -0.049 175.640 175.800 -0.185 0.000 1.117 124 F CA -1.348 56.494 58.000 -0.263 0.000 1.037 124 F CB 0.942 39.742 39.000 -0.335 0.000 1.192 124 F HN 0.670 nan 8.300 nan 0.000 0.452 125 N N 2.545 121.394 118.700 0.247 0.000 2.477 125 N HA 0.786 5.524 4.740 -0.003 0.000 0.284 125 N C -0.384 175.227 175.510 0.169 0.000 1.182 125 N CA -0.227 52.848 53.050 0.042 0.000 0.949 125 N CB 1.949 40.371 38.487 -0.109 0.000 1.204 125 N HN 0.821 nan 8.380 nan 0.000 0.526 126 G N 0.211 109.063 108.800 0.086 0.000 2.301 126 G HA2 -0.111 3.847 3.960 -0.003 0.000 0.290 126 G HA3 -0.111 3.847 3.960 -0.003 0.000 0.290 126 G C -0.106 174.860 174.900 0.110 0.000 1.669 126 G CA -0.673 44.510 45.100 0.139 0.000 0.945 126 G HN 0.639 nan 8.290 nan 0.000 0.710 127 N N -0.831 117.971 118.700 0.170 0.000 2.336 127 N HA 0.050 4.788 4.740 -0.003 0.000 0.189 127 N C 0.479 176.005 175.510 0.026 0.000 1.113 127 N CA 0.517 53.629 53.050 0.103 0.000 0.858 127 N CB 0.991 39.535 38.487 0.096 0.000 0.970 127 N HN 0.671 nan 8.380 nan 0.000 0.471 128 C N 2.200 121.515 119.300 0.026 0.000 3.471 128 C HA 0.305 4.763 4.460 -0.003 0.000 0.191 128 C C -0.318 174.663 174.990 -0.015 0.000 1.480 128 C CA -0.920 58.096 59.018 -0.003 0.000 1.281 128 C CB -1.013 26.732 27.740 0.008 0.000 1.898 128 C HN 0.106 nan 8.230 nan 0.000 0.533 129 K N 2.501 122.857 120.400 -0.073 0.000 2.368 129 K HA 0.305 4.624 4.320 -0.003 0.000 0.282 129 K C 0.815 177.357 176.600 -0.096 0.000 1.035 129 K CA 0.347 56.557 56.287 -0.127 0.000 0.973 129 K CB 1.071 33.385 32.500 -0.309 0.000 0.957 129 K HN 0.736 nan 8.250 nan 0.000 0.474 130 T N -1.131 113.397 114.554 -0.044 0.000 2.902 130 T HA 0.159 4.507 4.350 -0.003 0.000 0.280 130 T C 1.253 175.923 174.700 -0.049 0.000 0.992 130 T CA -0.820 61.259 62.100 -0.034 0.000 1.015 130 T CB 1.630 70.501 68.868 0.004 0.000 1.044 130 T HN 0.587 nan 8.240 nan 0.000 0.520 131 K N 0.247 120.619 120.400 -0.048 0.000 2.063 131 K HA -0.174 4.145 4.320 -0.003 0.000 0.208 131 K C 1.943 178.534 176.600 -0.016 0.000 1.048 131 K CA 1.725 57.980 56.287 -0.053 0.000 0.928 131 K CB -0.201 32.272 32.500 -0.047 0.000 0.713 131 K HN 0.680 nan 8.250 nan 0.000 0.442 132 E N 0.765 120.970 120.200 0.009 0.000 2.110 132 E HA -0.177 4.171 4.350 -0.003 0.000 0.193 132 E C 1.753 178.405 176.600 0.086 0.000 0.988 132 E CA 1.540 57.963 56.400 0.038 0.000 0.804 132 E CB 0.002 29.722 29.700 0.034 0.000 0.745 132 E HN 0.413 nan 8.360 nan 0.000 0.458 133 E N -0.043 120.223 120.200 0.111 0.000 2.106 133 E HA -0.117 4.231 4.350 -0.003 0.000 0.192 133 E C 2.039 178.812 176.600 0.288 0.000 0.984 133 E CA 0.718 57.264 56.400 0.243 0.000 0.806 133 E CB -0.102 29.779 29.700 0.301 0.000 0.750 133 E HN 0.268 nan 8.360 nan 0.000 0.458 134 I N 0.816 121.445 120.570 0.100 0.000 2.315 134 I HA -0.258 3.911 4.170 -0.003 0.000 0.248 134 I C 2.244 178.462 176.117 0.169 0.000 1.117 134 I CA 0.925 62.248 61.300 0.039 0.000 1.404 134 I CB -0.104 37.722 38.000 -0.290 0.000 1.071 134 I HN 0.094 nan 8.210 nan 0.000 0.419 135 I N 0.014 120.641 120.570 0.096 0.000 2.226 135 I HA -0.355 3.813 4.170 -0.003 0.000 0.245 135 I C 2.635 178.838 176.117 0.143 0.000 1.100 135 I CA 1.589 62.944 61.300 0.092 0.000 1.374 135 I CB -0.213 37.818 38.000 0.052 0.000 1.057 135 I HN 0.289 nan 8.210 nan 0.000 0.413 136 M N 0.404 120.107 119.600 0.171 0.000 2.086 136 M HA -0.151 4.327 4.480 -0.003 0.000 0.261 136 M C 2.189 178.596 176.300 0.177 0.000 1.067 136 M CA 2.293 57.691 55.300 0.164 0.000 1.116 136 M CB -0.469 32.233 32.600 0.171 0.000 1.348 136 M HN 0.276 nan 8.290 nan 0.000 0.407 137 G N 0.370 109.352 108.800 0.303 0.000 2.408 137 G HA2 -0.155 3.804 3.960 -0.003 0.000 0.217 137 G HA3 -0.155 3.804 3.960 -0.003 0.000 0.217 137 G C 1.398 176.394 174.900 0.160 0.000 1.150 137 G CA 0.863 46.074 45.100 0.184 0.000 0.776 137 G HN 0.516 nan 8.290 nan 0.000 0.542 138 I N 0.341 121.098 120.570 0.312 0.000 2.252 138 I HA -0.080 4.088 4.170 -0.003 0.000 0.245 138 I C 2.666 178.850 176.117 0.113 0.000 1.102 138 I CA 0.823 62.257 61.300 0.222 0.000 1.385 138 I CB -0.113 38.006 38.000 0.198 0.000 1.064 138 I HN 0.073 nan 8.210 nan 0.000 0.414 139 E N 1.023 121.281 120.200 0.096 0.000 2.153 139 E HA -0.167 4.181 4.350 -0.003 0.000 0.194 139 E C 2.147 178.766 176.600 0.032 0.000 0.988 139 E CA 1.399 57.833 56.400 0.058 0.000 0.811 139 E CB -0.164 29.569 29.700 0.056 0.000 0.746 139 E HN 0.481 nan 8.360 nan 0.000 0.466 140 A N 1.116 123.950 122.820 0.024 0.000 2.208 140 A HA -0.057 4.261 4.320 -0.003 0.000 0.209 140 A C 0.798 178.363 177.584 -0.032 0.000 1.161 140 A CA 0.565 52.592 52.037 -0.016 0.000 0.782 140 A CB -0.406 18.569 19.000 -0.041 0.000 0.816 140 A HN 0.281 nan 8.150 nan 0.000 0.477 141 N N -0.341 118.352 118.700 -0.012 0.000 2.714 141 N HA -0.166 4.572 4.740 -0.003 0.000 0.253 141 N C 0.021 175.492 175.510 -0.065 0.000 1.024 141 N CA 0.913 53.952 53.050 -0.017 0.000 0.726 141 N CB -2.070 36.414 38.487 -0.006 0.000 0.908 141 N HN 0.774 nan 8.380 nan 0.000 0.542 142 I N -2.908 117.587 120.570 -0.125 0.000 2.993 142 I HA 0.032 4.201 4.170 -0.003 0.000 0.286 142 I C 1.881 177.905 176.117 -0.155 0.000 1.215 142 I CA -0.509 60.681 61.300 -0.184 0.000 1.393 142 I CB 0.583 38.400 38.000 -0.305 0.000 1.371 142 I HN 0.207 nan 8.210 nan 0.000 0.602 143 R N 3.262 123.679 120.500 -0.139 0.000 2.103 143 R HA -0.010 4.328 4.340 -0.003 0.000 0.242 143 R C 0.302 176.546 176.300 -0.093 0.000 1.142 143 R CA 1.655 57.698 56.100 -0.095 0.000 0.960 143 R CB -0.031 30.214 30.300 -0.091 0.000 0.858 143 R HN 0.947 nan 8.270 nan 0.000 0.439 144 A N -1.204 121.521 122.820 -0.158 0.000 2.590 144 A HA 0.459 4.778 4.320 -0.003 0.000 0.294 144 A C -1.665 175.777 177.584 -0.237 0.000 1.046 144 A CA -0.805 51.152 52.037 -0.134 0.000 0.684 144 A CB 0.532 19.494 19.000 -0.062 0.000 1.279 144 A HN 0.124 nan 8.150 nan 0.000 0.415 145 F N 1.841 121.731 119.950 -0.100 0.000 2.411 145 F HA 0.361 4.887 4.527 -0.003 0.000 0.350 145 F C 0.591 176.255 175.800 -0.226 0.000 1.114 145 F CA -0.272 57.634 58.000 -0.156 0.000 1.135 145 F CB 1.422 40.283 39.000 -0.232 0.000 1.120 145 F HN 0.473 nan 8.300 nan 0.000 0.495 146 N N 3.149 121.799 118.700 -0.083 0.000 2.482 146 N HA 0.153 4.892 4.740 -0.003 0.000 0.242 146 N C -0.643 174.773 175.510 -0.157 0.000 1.100 146 N CA -0.161 52.779 53.050 -0.182 0.000 0.946 146 N CB 1.003 39.262 38.487 -0.380 0.000 1.227 146 N HN 0.214 nan 8.380 nan 0.000 0.508 147 V N 1.855 121.619 119.914 -0.249 0.000 2.585 147 V HA -0.040 4.079 4.120 -0.003 0.000 0.296 147 V C 1.550 177.604 176.094 -0.067 0.000 1.035 147 V CA 0.275 62.441 62.300 -0.224 0.000 1.084 147 V CB 1.007 32.572 31.823 -0.431 0.000 0.953 147 V HN 0.629 nan 8.190 nan 0.000 0.483 148 D N 2.124 122.511 120.400 -0.021 0.000 2.355 148 D HA 0.040 4.678 4.640 -0.003 0.000 0.206 148 D C 0.609 176.948 176.300 0.065 0.000 1.010 148 D CA 0.882 54.916 54.000 0.057 0.000 0.875 148 D CB 0.883 41.729 40.800 0.077 0.000 0.966 148 D HN 0.715 nan 8.370 nan 0.000 0.512 149 S N -1.314 114.409 115.700 0.039 0.000 2.596 149 S HA 0.329 4.798 4.470 -0.003 0.000 0.270 149 S C 0.825 175.454 174.600 0.049 0.000 1.155 149 S CA -0.738 57.488 58.200 0.043 0.000 0.827 149 S CB 0.723 63.931 63.200 0.014 0.000 1.130 149 S HN -0.030 nan 8.310 nan 0.000 0.467 150 I N 1.326 121.928 120.570 0.054 0.000 2.394 150 I HA -0.122 4.047 4.170 -0.003 0.000 0.251 150 I C 2.809 178.939 176.117 0.021 0.000 1.136 150 I CA 1.449 62.784 61.300 0.058 0.000 1.425 150 I CB -0.366 37.664 38.000 0.050 0.000 1.079 150 I HN 0.831 nan 8.210 nan 0.000 0.425 151 S N 0.528 116.229 115.700 0.001 0.000 2.359 151 S HA -0.298 4.170 4.470 -0.003 0.000 0.224 151 S C 2.078 176.651 174.600 -0.045 0.000 1.035 151 S CA 2.079 60.267 58.200 -0.020 0.000 1.018 151 S CB -0.268 62.917 63.200 -0.024 0.000 0.876 151 S HN 0.520 nan 8.310 nan 0.000 0.448 152 E N -0.055 120.111 120.200 -0.056 0.000 2.051 152 E HA -0.184 4.165 4.350 -0.003 0.000 0.192 152 E C 2.180 178.703 176.600 -0.129 0.000 0.991 152 E CA 1.403 57.736 56.400 -0.112 0.000 0.799 152 E CB -0.336 29.289 29.700 -0.125 0.000 0.748 152 E HN 0.495 nan 8.360 nan 0.000 0.449 153 L N 1.269 122.451 121.223 -0.067 0.000 2.013 153 L HA -0.202 4.137 4.340 -0.003 0.000 0.212 153 L C 2.207 179.053 176.870 -0.040 0.000 1.073 153 L CA 1.722 56.539 54.840 -0.038 0.000 0.753 153 L CB -0.414 41.704 42.059 0.099 0.000 0.890 153 L HN 0.255 nan 8.230 nan 0.000 0.432 154 I N -1.095 119.461 120.570 -0.024 0.000 2.163 154 I HA -0.293 3.876 4.170 -0.003 0.000 0.243 154 I C 2.390 178.470 176.117 -0.062 0.000 1.085 154 I CA 1.409 62.695 61.300 -0.024 0.000 1.347 154 I CB -0.446 37.545 38.000 -0.014 0.000 1.044 154 I HN 0.370 nan 8.210 nan 0.000 0.408 155 L N 0.911 122.079 121.223 -0.092 0.000 2.083 155 L HA -0.153 4.185 4.340 -0.003 0.000 0.209 155 L C 2.267 179.036 176.870 -0.169 0.000 1.083 155 L CA 1.798 56.565 54.840 -0.122 0.000 0.752 155 L CB -0.391 41.590 42.059 -0.131 0.000 0.899 155 L HN 0.112 nan 8.230 nan 0.000 0.433 156 I N -0.220 120.214 120.570 -0.226 0.000 2.252 156 I HA -0.297 3.871 4.170 -0.003 0.000 0.245 156 I C 2.450 178.467 176.117 -0.167 0.000 1.102 156 I CA 1.621 62.735 61.300 -0.311 0.000 1.385 156 I CB -0.552 37.180 38.000 -0.447 0.000 1.064 156 I HN 0.495 nan 8.210 nan 0.000 0.414 157 N N 0.966 119.617 118.700 -0.083 0.000 2.142 157 N HA -0.216 4.523 4.740 -0.003 0.000 0.186 157 N C 1.746 177.225 175.510 -0.051 0.000 1.023 157 N CA 1.400 54.458 53.050 0.013 0.000 0.852 157 N CB 0.088 38.616 38.487 0.068 0.000 0.998 157 N HN 0.414 nan 8.380 nan 0.000 0.424 158 E N -0.520 119.628 120.200 -0.087 0.000 2.077 158 E HA -0.103 4.246 4.350 -0.003 0.000 0.193 158 E C 1.799 178.302 176.600 -0.162 0.000 0.989 158 E CA 1.479 57.801 56.400 -0.130 0.000 0.800 158 E CB 0.022 29.665 29.700 -0.095 0.000 0.746 158 E HN 0.398 nan 8.360 nan 0.000 0.452 159 T N 0.677 115.148 114.554 -0.138 0.000 2.777 159 T HA -0.105 4.243 4.350 -0.003 0.000 0.266 159 T C 1.993 176.625 174.700 -0.114 0.000 1.040 159 T CA 1.062 63.088 62.100 -0.123 0.000 1.141 159 T CB -0.200 68.592 68.868 -0.127 0.000 0.868 159 T HN 0.231 nan 8.240 nan 0.000 0.444 160 A N 1.860 124.621 122.820 -0.099 0.000 1.908 160 A HA -0.146 4.172 4.320 -0.003 0.000 0.218 160 A C 2.230 179.733 177.584 -0.136 0.000 1.181 160 A CA 1.979 53.997 52.037 -0.032 0.000 0.627 160 A CB -0.575 18.468 19.000 0.072 0.000 0.818 160 A HN 0.479 nan 8.150 nan 0.000 0.445 161 K N -0.129 120.017 120.400 -0.423 0.000 2.063 161 K HA -0.210 4.108 4.320 -0.003 0.000 0.208 161 K C 1.880 178.237 176.600 -0.404 0.000 1.048 161 K CA 1.775 57.494 56.287 -0.947 0.000 0.928 161 K CB -0.223 31.587 32.500 -1.149 0.000 0.713 161 K HN 0.638 nan 8.250 nan 0.000 0.442 162 E N 0.447 120.498 120.200 -0.248 0.000 2.110 162 E HA -0.166 4.182 4.350 -0.003 0.000 0.193 162 E C 1.849 178.399 176.600 -0.085 0.000 0.988 162 E CA 1.156 57.471 56.400 -0.140 0.000 0.804 162 E CB -0.027 29.611 29.700 -0.104 0.000 0.745 162 E HN 0.352 nan 8.360 nan 0.000 0.458 163 L N -0.317 120.867 121.223 -0.065 0.000 2.599 163 L HA 0.133 4.471 4.340 -0.003 0.000 0.230 163 L C 1.197 178.070 176.870 0.004 0.000 1.141 163 L CA 0.258 55.087 54.840 -0.018 0.000 0.877 163 L CB -0.168 41.894 42.059 0.004 0.000 1.009 163 L HN 0.243 nan 8.230 nan 0.000 0.447 164 G N 0.485 109.284 108.800 -0.001 0.000 2.246 164 G HA2 -0.210 3.748 3.960 -0.003 0.000 0.273 164 G HA3 -0.210 3.748 3.960 -0.003 0.000 0.273 164 G C 0.035 174.996 174.900 0.102 0.000 1.055 164 G CA 0.106 45.243 45.100 0.061 0.000 0.851 164 G HN 0.345 nan 8.290 nan 0.000 0.500 165 E N -0.989 119.283 120.200 0.120 0.000 2.404 165 E HA 0.709 5.058 4.350 -0.003 0.000 0.264 165 E C -0.448 176.259 176.600 0.178 0.000 0.946 165 E CA -0.509 55.965 56.400 0.123 0.000 0.806 165 E CB 1.417 31.171 29.700 0.089 0.000 1.334 165 E HN 0.075 nan 8.360 nan 0.000 0.429 166 T N 0.671 115.304 114.554 0.132 0.000 2.815 166 T HA 0.583 4.931 4.350 -0.003 0.000 0.289 166 T C -0.440 174.333 174.700 0.122 0.000 1.000 166 T CA -0.558 61.619 62.100 0.128 0.000 0.958 166 T CB 1.174 70.087 68.868 0.074 0.000 0.944 166 T HN 0.488 nan 8.240 nan 0.000 0.442 167 A N 4.044 126.945 122.820 0.136 0.000 2.327 167 A HA 0.580 4.899 4.320 -0.003 0.000 0.283 167 A C 0.295 177.975 177.584 0.159 0.000 1.127 167 A CA -0.733 51.410 52.037 0.177 0.000 0.810 167 A CB 0.249 19.344 19.000 0.159 0.000 1.066 167 A HN 0.738 nan 8.150 nan 0.000 0.492 168 N N 0.863 119.665 118.700 0.170 0.000 2.444 168 N HA 0.412 5.151 4.740 -0.003 0.000 0.271 168 N C -0.552 175.039 175.510 0.135 0.000 1.069 168 N CA -0.023 53.096 53.050 0.116 0.000 0.965 168 N CB 1.568 40.092 38.487 0.062 0.000 1.092 168 N HN 0.569 nan 8.380 nan 0.000 0.476 169 V N -0.868 119.091 119.914 0.076 0.000 2.588 169 V HA 0.938 5.056 4.120 -0.003 0.000 0.304 169 V C -0.048 175.976 176.094 -0.118 0.000 1.042 169 V CA -1.096 61.168 62.300 -0.060 0.000 0.877 169 V CB 1.227 32.929 31.823 -0.202 0.000 0.996 169 V HN 0.652 nan 8.190 nan 0.000 0.425 170 A N 3.874 126.557 122.820 -0.228 0.000 2.313 170 A HA 1.003 5.321 4.320 -0.003 0.000 0.323 170 A C -1.218 176.094 177.584 -0.454 0.000 1.133 170 A CA -0.640 51.340 52.037 -0.094 0.000 0.847 170 A CB 1.416 20.416 19.000 0.000 0.000 1.308 170 A HN 0.845 nan 8.150 nan 0.000 0.475 171 F N -0.034 119.984 119.950 0.114 0.000 2.518 171 F HA 0.509 5.034 4.527 -0.003 0.000 0.323 171 F C 0.491 176.374 175.800 0.138 0.000 1.129 171 F CA -0.374 57.693 58.000 0.111 0.000 0.920 171 F CB 1.936 41.007 39.000 0.119 0.000 1.160 171 F HN 0.632 nan 8.300 nan 0.000 0.440 172 R N 5.514 126.143 120.500 0.216 0.000 2.248 172 R HA 0.581 4.919 4.340 -0.003 0.000 0.328 172 R C -0.695 175.713 176.300 0.180 0.000 1.067 172 R CA -0.239 56.031 56.100 0.283 0.000 0.924 172 R CB 0.186 30.670 30.300 0.306 0.000 1.013 172 R HN 0.819 nan 8.270 nan 0.000 0.454 173 I N 1.057 121.687 120.570 0.099 0.000 2.750 173 I HA 0.471 4.639 4.170 -0.003 0.000 0.308 173 I C -0.868 175.216 176.117 -0.054 0.000 1.016 173 I CA -1.243 60.036 61.300 -0.035 0.000 1.098 173 I CB 2.187 40.068 38.000 -0.198 0.000 1.279 173 I HN 0.428 nan 8.210 nan 0.000 0.454 174 N N 4.739 123.387 118.700 -0.087 0.000 2.707 174 N HA 0.405 5.143 4.740 -0.003 0.000 0.235 174 N C -2.561 172.883 175.510 -0.110 0.000 1.028 174 N CA -1.345 51.667 53.050 -0.063 0.000 0.906 174 N CB 0.955 39.428 38.487 -0.022 0.000 1.131 174 N HN 0.501 nan 8.380 nan 0.000 0.509 175 P HA 0.006 nan 4.420 nan 0.000 0.271 175 P C -0.205 177.059 177.300 -0.060 0.000 1.233 175 P CA -0.201 62.840 63.100 -0.098 0.000 0.789 175 P CB 1.250 32.910 31.700 -0.067 0.000 0.951 176 N N 0.487 119.169 118.700 -0.031 0.000 3.178 176 N HA 0.136 4.875 4.740 -0.003 0.000 0.300 176 N C -0.299 175.211 175.510 -0.001 0.000 1.242 176 N CA -0.416 52.629 53.050 -0.009 0.000 1.192 176 N CB -0.131 38.364 38.487 0.014 0.000 1.463 176 N HN 0.102 nan 8.380 nan 0.000 0.539 177 V N 2.232 122.135 119.914 -0.019 0.000 2.694 177 V HA -0.111 4.007 4.120 -0.003 0.000 0.306 177 V C 0.961 177.068 176.094 0.022 0.000 1.054 177 V CA -0.166 62.120 62.300 -0.024 0.000 1.161 177 V CB 0.537 32.326 31.823 -0.057 0.000 0.916 177 V HN 0.575 nan 8.190 nan 0.000 0.490 178 N N 8.026 126.759 118.700 0.056 0.000 2.429 178 N HA 0.040 4.778 4.740 -0.003 0.000 0.271 178 N C -1.097 174.469 175.510 0.093 0.000 1.272 178 N CA -1.502 51.597 53.050 0.083 0.000 0.921 178 N CB 1.270 39.826 38.487 0.115 0.000 1.128 178 N HN 0.394 nan 8.380 nan 0.000 0.481 179 P HA -0.103 nan 4.420 nan 0.000 0.226 179 P C 0.550 177.866 177.300 0.027 0.000 1.153 179 P CA 0.935 64.059 63.100 0.041 0.000 0.777 179 P CB 0.508 32.222 31.700 0.025 0.000 0.794 180 K N 0.024 120.438 120.400 0.024 0.000 2.076 180 K HA -0.004 4.315 4.320 -0.003 0.000 0.204 180 K C 2.131 178.715 176.600 -0.027 0.000 1.051 180 K CA 1.935 58.223 56.287 0.002 0.000 0.949 180 K CB -1.465 31.039 32.500 0.006 0.000 0.726 180 K HN 0.302 nan 8.250 nan 0.000 0.443 181 T N -1.718 112.826 114.554 -0.017 0.000 3.009 181 T HA -0.006 4.343 4.350 -0.003 0.000 0.258 181 T C 0.501 174.962 174.700 -0.399 0.000 1.063 181 T CA 0.506 62.521 62.100 -0.142 0.000 1.139 181 T CB -0.179 68.670 68.868 -0.032 0.000 0.890 181 T HN 0.170 nan 8.240 nan 0.000 0.471 182 H N 1.496 120.554 119.070 -0.021 0.000 2.439 182 H HA 0.339 4.894 4.556 -0.002 0.000 0.228 182 H C -1.998 173.312 175.328 -0.031 0.000 1.423 182 H CA -1.819 54.209 56.048 -0.034 0.000 1.386 182 H CB 1.327 31.059 29.762 -0.049 0.000 1.641 182 H HN 0.143 nan 8.280 nan 0.000 0.508 183 P HA -0.192 nan 4.420 nan 0.000 0.216 183 P C 1.056 178.368 177.300 0.020 0.000 1.153 183 P CA 1.239 64.350 63.100 0.019 0.000 0.848 183 P CB 0.702 32.400 31.700 -0.002 0.000 0.787 184 K N -0.833 119.576 120.400 0.015 0.000 2.097 184 K HA -0.041 4.277 4.320 -0.003 0.000 0.205 184 K C 2.203 178.807 176.600 0.007 0.000 1.050 184 K CA 0.933 57.226 56.287 0.009 0.000 0.938 184 K CB -0.335 32.166 32.500 0.002 0.000 0.718 184 K HN 0.098 nan 8.250 nan 0.000 0.442 185 I N 0.810 121.387 120.570 0.012 0.000 2.252 185 I HA -0.220 3.949 4.170 -0.003 0.000 0.245 185 I C 2.555 178.663 176.117 -0.015 0.000 1.102 185 I CA 1.241 62.527 61.300 -0.024 0.000 1.385 185 I CB -1.240 36.729 38.000 -0.052 0.000 1.064 185 I HN 0.130 nan 8.210 nan 0.000 0.414 186 S N 0.322 116.028 115.700 0.009 0.000 2.356 186 S HA -0.187 4.281 4.470 -0.003 0.000 0.223 186 S C 2.110 176.715 174.600 0.009 0.000 1.032 186 S CA 2.315 60.520 58.200 0.008 0.000 1.005 186 S CB -0.262 62.952 63.200 0.023 0.000 0.867 186 S HN 0.454 nan 8.310 nan 0.000 0.449 187 T N 0.832 115.393 114.554 0.012 0.000 2.788 187 T HA 0.004 4.352 4.350 -0.003 0.000 0.268 187 T C 1.815 176.527 174.700 0.019 0.000 1.044 187 T CA 1.336 63.444 62.100 0.013 0.000 1.139 187 T CB -0.997 67.879 68.868 0.013 0.000 0.867 187 T HN 0.593 nan 8.240 nan 0.000 0.454 188 G N 1.289 110.102 108.800 0.021 0.000 2.421 188 G HA2 -0.120 3.838 3.960 -0.003 0.000 0.216 188 G HA3 -0.120 3.838 3.960 -0.003 0.000 0.216 188 G C 1.468 176.401 174.900 0.056 0.000 1.171 188 G CA 0.428 45.552 45.100 0.041 0.000 0.775 188 G HN 0.449 nan 8.290 nan 0.000 0.543 189 L N -0.287 120.955 121.223 0.032 0.000 2.131 189 L HA -0.030 4.308 4.340 -0.003 0.000 0.210 189 L C 2.859 179.750 176.870 0.035 0.000 1.092 189 L CA 1.173 56.035 54.840 0.037 0.000 0.759 189 L CB -0.158 41.901 42.059 -0.000 0.000 0.903 189 L HN 0.193 nan 8.230 nan 0.000 0.435 190 K N -0.412 120.000 120.400 0.021 0.000 2.211 190 K HA -0.013 4.305 4.320 -0.003 0.000 0.201 190 K C 1.843 178.449 176.600 0.010 0.000 1.052 190 K CA 0.612 56.907 56.287 0.012 0.000 0.973 190 K CB 0.230 32.734 32.500 0.006 0.000 0.766 190 K HN 0.161 nan 8.250 nan 0.000 0.466 191 K N 0.321 120.730 120.400 0.014 0.000 2.361 191 K HA 0.094 4.413 4.320 -0.003 0.000 0.194 191 K C 0.201 176.797 176.600 -0.006 0.000 1.032 191 K CA 0.017 56.306 56.287 0.004 0.000 1.048 191 K CB 0.326 32.830 32.500 0.006 0.000 0.842 191 K HN 0.160 nan 8.250 nan 0.000 0.526 192 N N 0.967 119.674 118.700 0.013 0.000 2.413 192 N HA 0.017 4.755 4.740 -0.003 0.000 0.266 192 N C 0.711 176.145 175.510 -0.127 0.000 1.238 192 N CA -0.278 52.756 53.050 -0.028 0.000 0.972 192 N CB 0.700 39.254 38.487 0.111 0.000 1.210 192 N HN 0.004 nan 8.380 nan 0.000 0.547 193 K N 0.052 120.226 120.400 -0.377 0.000 2.432 193 K HA 0.061 4.380 4.320 -0.003 0.000 0.196 193 K C -0.481 175.898 176.600 -0.369 0.000 1.038 193 K CA 0.685 56.727 56.287 -0.408 0.000 0.986 193 K CB -0.073 32.119 32.500 -0.514 0.000 0.782 193 K HN 0.257 nan 8.250 nan 0.000 0.485 194 F N 1.844 121.815 119.950 0.034 0.000 2.378 194 F HA 0.488 5.013 4.527 -0.003 0.000 0.325 194 F C 1.269 177.093 175.800 0.040 0.000 1.097 194 F CA 0.250 58.277 58.000 0.045 0.000 1.079 194 F CB 0.628 39.673 39.000 0.075 0.000 1.240 194 F HN 0.266 nan 8.300 nan 0.000 0.519 195 G N 0.578 109.542 108.800 0.273 0.000 2.860 195 G HA2 -0.183 3.775 3.960 -0.003 0.000 0.553 195 G HA3 -0.183 3.775 3.960 -0.003 0.000 0.553 195 G C -1.518 173.440 174.900 0.097 0.000 1.439 195 G CA -1.062 44.140 45.100 0.170 0.000 0.879 195 G HN 0.722 nan 8.290 nan 0.000 0.545 196 L N 0.691 121.958 121.223 0.072 0.000 2.276 196 L HA 0.371 4.709 4.340 -0.003 0.000 0.286 196 L C 0.337 177.185 176.870 -0.038 0.000 1.024 196 L CA -0.762 54.098 54.840 0.033 0.000 0.826 196 L CB 1.565 43.667 42.059 0.071 0.000 1.211 196 L HN 0.711 nan 8.230 nan 0.000 0.422 197 D N 1.932 122.312 120.400 -0.033 0.000 2.450 197 D HA 0.032 4.670 4.640 -0.003 0.000 0.247 197 D C 0.801 177.027 176.300 -0.124 0.000 1.162 197 D CA 0.052 54.015 54.000 -0.062 0.000 0.879 197 D CB 1.437 42.219 40.800 -0.031 0.000 1.163 197 D HN 0.211 nan 8.370 nan 0.000 0.472 198 V N 3.797 123.595 119.914 -0.193 0.000 2.346 198 V HA -0.116 4.003 4.120 -0.003 0.000 0.244 198 V C 2.192 178.226 176.094 -0.099 0.000 1.037 198 V CA 1.273 63.399 62.300 -0.289 0.000 1.029 198 V CB -0.548 31.024 31.823 -0.418 0.000 0.663 198 V HN 0.700 nan 8.190 nan 0.000 0.454 199 E N 0.755 120.921 120.200 -0.056 0.000 2.085 199 E HA -0.219 4.130 4.350 -0.003 0.000 0.194 199 E C 2.216 178.819 176.600 0.006 0.000 0.994 199 E CA 1.755 58.151 56.400 -0.006 0.000 0.801 199 E CB -0.101 29.597 29.700 -0.003 0.000 0.743 199 E HN 0.714 nan 8.360 nan 0.000 0.453 200 S N -1.353 114.344 115.700 -0.004 0.000 2.603 200 S HA 0.073 4.541 4.470 -0.003 0.000 0.229 200 S C 1.483 176.090 174.600 0.012 0.000 0.972 200 S CA 0.701 58.903 58.200 0.004 0.000 0.935 200 S CB 0.431 63.630 63.200 -0.001 0.000 0.769 200 S HN 0.456 nan 8.310 nan 0.000 0.536 201 G N 1.083 109.893 108.800 0.016 0.000 2.175 201 G HA2 -0.255 3.703 3.960 -0.003 0.000 0.244 201 G HA3 -0.255 3.703 3.960 -0.003 0.000 0.244 201 G C 0.611 175.528 174.900 0.028 0.000 0.982 201 G CA 0.252 45.374 45.100 0.037 0.000 0.641 201 G HN 0.537 nan 8.290 nan 0.000 0.527 202 I N 0.914 121.486 120.570 0.004 0.000 2.179 202 I HA -0.118 4.051 4.170 -0.003 0.000 0.242 202 I C 3.157 179.278 176.117 0.008 0.000 1.088 202 I CA 1.766 63.070 61.300 0.007 0.000 1.357 202 I CB -0.479 37.522 38.000 0.002 0.000 1.051 202 I HN 0.337 nan 8.210 nan 0.000 0.409 203 A N 0.407 123.205 122.820 -0.038 0.000 1.902 203 A HA -0.269 4.049 4.320 -0.003 0.000 0.217 203 A C 2.280 179.916 177.584 0.086 0.000 1.181 203 A CA 1.982 53.991 52.037 -0.047 0.000 0.623 203 A CB -0.583 18.201 19.000 -0.360 0.000 0.818 203 A HN 0.405 nan 8.150 nan 0.000 0.443 204 M N 0.048 119.764 119.600 0.193 0.000 2.132 204 M HA -0.086 4.392 4.480 -0.003 0.000 0.263 204 M C 1.948 178.270 176.300 0.037 0.000 1.065 204 M CA 2.258 57.675 55.300 0.195 0.000 1.122 204 M CB -0.395 32.321 32.600 0.193 0.000 1.365 204 M HN 0.416 nan 8.290 nan 0.000 0.411 205 K N -0.363 120.055 120.400 0.031 0.000 2.063 205 K HA -0.147 4.172 4.320 -0.003 0.000 0.208 205 K C 1.837 178.430 176.600 -0.012 0.000 1.048 205 K CA 1.611 57.903 56.287 0.008 0.000 0.928 205 K CB -0.323 32.187 32.500 0.018 0.000 0.713 205 K HN 0.419 nan 8.250 nan 0.000 0.442 206 A N 1.286 124.099 122.820 -0.012 0.000 1.877 206 A HA -0.130 4.188 4.320 -0.003 0.000 0.216 206 A C 2.098 179.577 177.584 -0.174 0.000 1.186 206 A CA 1.544 53.580 52.037 -0.002 0.000 0.620 206 A CB -0.547 18.523 19.000 0.117 0.000 0.822 206 A HN 0.362 nan 8.150 nan 0.000 0.443 207 I N -0.802 119.519 120.570 -0.416 0.000 2.315 207 I HA -0.229 3.939 4.170 -0.003 0.000 0.248 207 I C 2.445 178.414 176.117 -0.248 0.000 1.117 207 I CA 1.368 62.282 61.300 -0.643 0.000 1.404 207 I CB -0.222 37.417 38.000 -0.602 0.000 1.071 207 I HN 0.279 nan 8.210 nan 0.000 0.419 208 K N 0.357 120.677 120.400 -0.134 0.000 2.097 208 K HA -0.095 4.224 4.320 -0.003 0.000 0.205 208 K C 2.190 178.770 176.600 -0.034 0.000 1.050 208 K CA 1.268 57.515 56.287 -0.068 0.000 0.938 208 K CB -0.062 32.413 32.500 -0.042 0.000 0.718 208 K HN 0.270 nan 8.250 nan 0.000 0.442 209 M N 0.168 119.755 119.600 -0.021 0.000 2.086 209 M HA -0.174 4.304 4.480 -0.003 0.000 0.261 209 M C 2.413 178.737 176.300 0.039 0.000 1.067 209 M CA 1.673 56.982 55.300 0.016 0.000 1.116 209 M CB -0.373 32.248 32.600 0.035 0.000 1.348 209 M HN 0.188 nan 8.290 nan 0.000 0.407 210 A N 0.353 123.208 122.820 0.058 0.000 1.933 210 A HA -0.115 4.203 4.320 -0.003 0.000 0.218 210 A C 2.051 179.680 177.584 0.075 0.000 1.175 210 A CA 1.326 53.439 52.037 0.127 0.000 0.628 210 A CB -0.913 18.274 19.000 0.312 0.000 0.814 210 A HN 0.474 nan 8.150 nan 0.000 0.444 211 L N -0.601 120.638 121.223 0.026 0.000 2.275 211 L HA -0.109 4.229 4.340 -0.003 0.000 0.215 211 L C 2.098 178.973 176.870 0.009 0.000 1.119 211 L CA 0.807 55.656 54.840 0.014 0.000 0.790 211 L CB -0.300 41.753 42.059 -0.011 0.000 0.919 211 L HN 0.282 nan 8.230 nan 0.000 0.443 212 E N -0.490 119.717 120.200 0.011 0.000 2.385 212 E HA 0.083 4.431 4.350 -0.003 0.000 0.194 212 E C 0.803 177.411 176.600 0.014 0.000 1.013 212 E CA 0.299 56.704 56.400 0.008 0.000 0.866 212 E CB 0.078 29.784 29.700 0.010 0.000 0.832 212 E HN 0.425 nan 8.360 nan 0.000 0.500 213 M N 0.690 120.309 119.600 0.032 0.000 2.243 213 M HA 0.041 4.520 4.480 -0.003 0.000 0.341 213 M C 1.131 177.425 176.300 -0.009 0.000 1.130 213 M CA 0.419 55.748 55.300 0.047 0.000 1.162 213 M CB 0.670 33.322 32.600 0.087 0.000 1.497 213 M HN -0.124 nan 8.290 nan 0.000 0.456 214 E N 0.929 121.086 120.200 -0.071 0.000 2.447 214 E HA -0.049 4.300 4.350 -0.003 0.000 0.195 214 E C -0.032 176.229 176.600 -0.565 0.000 1.028 214 E CA 0.784 56.973 56.400 -0.351 0.000 0.876 214 E CB 0.332 29.700 29.700 -0.553 0.000 0.885 214 E HN 0.626 nan 8.360 nan 0.000 0.500 215 Y N 0.319 120.629 120.300 0.017 0.000 2.681 215 Y HA 0.182 4.730 4.550 -0.003 0.000 0.267 215 Y C 0.310 176.223 175.900 0.022 0.000 1.166 215 Y CA -0.691 57.418 58.100 0.015 0.000 1.209 215 Y CB 0.656 39.118 38.460 0.003 0.000 1.161 215 Y HN -0.153 nan 8.280 nan 0.000 0.534 216 V N -2.274 117.698 119.914 0.096 0.000 3.040 216 V HA 0.555 4.673 4.120 -0.003 0.000 0.312 216 V C -0.877 175.267 176.094 0.083 0.000 1.115 216 V CA -1.119 61.241 62.300 0.099 0.000 0.998 216 V CB 2.543 34.429 31.823 0.106 0.000 1.042 216 V HN 0.258 nan 8.190 nan 0.000 0.433 217 N N 1.730 120.488 118.700 0.096 0.000 2.491 217 N HA 0.415 5.153 4.740 -0.003 0.000 0.274 217 N C -1.223 174.364 175.510 0.128 0.000 1.023 217 N CA -0.409 52.695 53.050 0.090 0.000 0.902 217 N CB 2.202 40.731 38.487 0.069 0.000 1.267 217 N HN 0.677 nan 8.380 nan 0.000 0.503 218 V N 4.194 124.203 119.914 0.159 0.000 2.446 218 V HA 0.021 4.139 4.120 -0.003 0.000 0.276 218 V C 1.396 177.594 176.094 0.173 0.000 1.030 218 V CA 0.065 62.509 62.300 0.240 0.000 1.033 218 V CB 0.739 32.688 31.823 0.210 0.000 0.993 218 V HN 0.659 nan 8.190 nan 0.000 0.477 219 V N 2.002 122.022 119.914 0.176 0.000 3.502 219 V HA 0.822 4.940 4.120 -0.003 0.000 0.288 219 V C 0.601 176.775 176.094 0.133 0.000 1.461 219 V CA 0.675 63.049 62.300 0.123 0.000 1.029 219 V CB 0.163 32.034 31.823 0.081 0.000 0.843 219 V HN 0.976 nan 8.190 nan 0.000 0.438 220 G N 0.014 108.929 108.800 0.192 0.000 2.342 220 G HA2 0.554 4.513 3.960 -0.003 0.000 0.297 220 G HA3 0.554 4.513 3.960 -0.003 0.000 0.297 220 G C -1.486 173.575 174.900 0.268 0.000 1.313 220 G CA 0.113 45.324 45.100 0.184 0.000 0.830 220 G HN 1.164 nan 8.290 nan 0.000 0.506 221 V N -2.227 117.825 119.914 0.230 0.000 2.914 221 V HA 0.906 5.025 4.120 -0.003 0.000 0.314 221 V C -0.534 175.696 176.094 0.226 0.000 1.084 221 V CA -0.849 61.617 62.300 0.277 0.000 0.963 221 V CB 1.857 33.850 31.823 0.283 0.000 1.025 221 V HN 1.266 nan 8.190 nan 0.000 0.432 222 H N 2.021 121.154 119.070 0.105 0.000 2.895 222 H HA 0.768 5.323 4.556 -0.003 0.000 0.373 222 H C -1.746 173.615 175.328 0.055 0.000 1.174 222 H CA -0.296 55.786 56.048 0.057 0.000 1.144 222 H CB 2.255 32.037 29.762 0.033 0.000 1.793 222 H HN 1.093 nan 8.280 nan 0.000 0.551 223 C N 3.683 122.577 119.300 -0.677 0.000 3.090 223 C HA 0.452 4.910 4.460 -0.003 0.000 0.347 223 C C -1.878 172.813 174.990 -0.499 0.000 1.147 223 C CA -0.354 58.401 59.018 -0.438 0.000 1.305 223 C CB 0.569 28.201 27.740 -0.181 0.000 1.692 223 C HN 1.018 nan 8.230 nan 0.000 0.506 224 H N 4.431 123.277 119.070 -0.374 0.000 2.934 224 H HA 0.540 5.094 4.556 -0.003 0.000 0.340 224 H C 0.379 175.630 175.328 -0.129 0.000 1.008 224 H CA -0.367 55.553 56.048 -0.212 0.000 1.317 224 H CB 1.170 30.843 29.762 -0.149 0.000 1.670 224 H HN 0.671 nan 8.280 nan 0.000 0.516 225 I N 1.638 121.850 120.570 -0.596 0.000 3.968 225 I HA 0.667 4.835 4.170 -0.003 0.000 0.328 225 I C 0.629 176.507 176.117 -0.399 0.000 1.290 225 I CA 0.411 61.468 61.300 -0.405 0.000 1.163 225 I CB 0.516 38.328 38.000 -0.313 0.000 1.024 225 I HN 0.661 nan 8.210 nan 0.000 0.413 226 G N 0.430 108.875 108.800 -0.592 0.000 2.345 226 G HA2 0.345 4.303 3.960 -0.003 0.000 0.285 226 G HA3 0.345 4.303 3.960 -0.003 0.000 0.285 226 G C -1.682 173.147 174.900 -0.119 0.000 1.297 226 G CA 0.058 45.012 45.100 -0.243 0.000 0.875 226 G HN 0.161 nan 8.290 nan 0.000 0.506 227 S N -1.399 114.300 115.700 -0.003 0.000 2.579 227 S HA 0.542 5.010 4.470 -0.003 0.000 0.272 227 S C -0.098 174.548 174.600 0.077 0.000 1.141 227 S CA 0.940 59.191 58.200 0.084 0.000 0.843 227 S CB 1.708 64.941 63.200 0.055 0.000 1.122 227 S HN 2.190 nan 8.310 nan 0.000 0.468 228 Q N 1.504 121.393 119.800 0.149 0.000 2.452 228 Q HA -0.158 4.180 4.340 -0.003 0.000 0.318 228 Q C -1.610 174.480 176.000 0.151 0.000 1.386 228 Q CA 0.811 56.719 55.803 0.175 0.000 0.872 228 Q CB -2.132 26.701 28.738 0.159 0.000 1.151 228 Q HN 0.580 nan 8.270 nan 0.000 0.417 229 L N 1.234 122.567 121.223 0.183 0.000 2.257 229 L HA 0.415 4.753 4.340 -0.003 0.000 0.290 229 L C 1.098 178.107 176.870 0.232 0.000 1.044 229 L CA 0.208 55.139 54.840 0.151 0.000 0.810 229 L CB 1.057 43.152 42.059 0.060 0.000 1.193 229 L HN 0.451 nan 8.230 nan 0.000 0.425 230 T N -2.722 111.929 114.554 0.162 0.000 3.258 230 T HA 0.211 4.560 4.350 -0.003 0.000 0.259 230 T C -0.220 174.559 174.700 0.131 0.000 0.963 230 T CA -0.560 61.631 62.100 0.152 0.000 0.919 230 T CB -0.154 68.787 68.868 0.121 0.000 1.110 230 T HN 0.416 nan 8.240 nan 0.000 0.550 231 D N 0.331 120.826 120.400 0.158 0.000 2.934 231 D HA 0.309 4.948 4.640 -0.003 0.000 0.230 231 D C 0.596 177.025 176.300 0.215 0.000 1.204 231 D CA -0.894 53.185 54.000 0.131 0.000 0.873 231 D CB 1.616 42.463 40.800 0.078 0.000 1.645 231 D HN -0.088 nan 8.370 nan 0.000 0.502 232 I N 2.218 122.915 120.570 0.211 0.000 2.928 232 I HA -0.122 4.047 4.170 -0.003 0.000 0.266 232 I C 2.157 178.426 176.117 0.253 0.000 1.234 232 I CA 0.633 62.114 61.300 0.302 0.000 1.483 232 I CB -0.997 37.111 38.000 0.179 0.000 1.097 232 I HN 0.399 nan 8.210 nan 0.000 0.455 233 S N 1.912 117.716 115.700 0.174 0.000 2.359 233 S HA -0.109 4.359 4.470 -0.003 0.000 0.223 233 S C -0.212 174.466 174.600 0.130 0.000 1.039 233 S CA 1.750 60.072 58.200 0.203 0.000 1.042 233 S CB -0.978 62.366 63.200 0.240 0.000 0.915 233 S HN 0.191 nan 8.310 nan 0.000 0.439 234 P HA -0.046 nan 4.420 nan 0.000 0.216 234 P C 0.848 177.892 177.300 -0.427 0.000 1.150 234 P CA 1.086 63.961 63.100 -0.376 0.000 0.837 234 P CB -0.181 31.275 31.700 -0.406 0.000 0.786 235 F N -1.019 118.903 119.950 -0.048 0.000 2.146 235 F HA -0.080 4.446 4.527 -0.003 0.000 0.298 235 F C 2.345 178.125 175.800 -0.033 0.000 1.096 235 F CA 0.974 58.954 58.000 -0.033 0.000 1.275 235 F CB -1.390 37.623 39.000 0.021 0.000 1.008 235 F HN -0.182 nan 8.300 nan 0.000 0.480 236 I N -0.111 120.550 120.570 0.151 0.000 2.163 236 I HA -0.280 3.888 4.170 -0.003 0.000 0.243 236 I C 2.503 178.632 176.117 0.021 0.000 1.085 236 I CA 1.670 63.029 61.300 0.099 0.000 1.347 236 I CB -0.389 37.672 38.000 0.101 0.000 1.044 236 I HN 0.076 nan 8.210 nan 0.000 0.408 237 E N 1.267 121.405 120.200 -0.102 0.000 2.077 237 E HA -0.285 4.063 4.350 -0.003 0.000 0.193 237 E C 2.029 178.553 176.600 -0.128 0.000 0.989 237 E CA 1.631 57.928 56.400 -0.172 0.000 0.800 237 E CB -0.183 29.204 29.700 -0.522 0.000 0.746 237 E HN 0.460 nan 8.360 nan 0.000 0.452 238 E N -0.747 119.364 120.200 -0.149 0.000 2.058 238 E HA -0.204 4.145 4.350 -0.003 0.000 0.194 238 E C 1.693 178.275 176.600 -0.030 0.000 0.997 238 E CA 1.906 58.250 56.400 -0.094 0.000 0.801 238 E CB -0.177 29.473 29.700 -0.083 0.000 0.746 238 E HN 0.303 nan 8.360 nan 0.000 0.450 239 T N 0.711 115.272 114.554 0.012 0.000 2.746 239 T HA -0.105 4.243 4.350 -0.003 0.000 0.267 239 T C 1.881 176.585 174.700 0.007 0.000 1.039 239 T CA 1.328 63.439 62.100 0.018 0.000 1.142 239 T CB -0.197 68.707 68.868 0.061 0.000 0.866 239 T HN 0.211 nan 8.240 nan 0.000 0.444 240 R N 0.927 121.465 120.500 0.062 0.000 2.073 240 R HA -0.016 4.323 4.340 -0.003 0.000 0.234 240 R C 2.483 178.829 176.300 0.077 0.000 1.134 240 R CA 0.981 57.163 56.100 0.136 0.000 0.952 240 R CB -0.095 30.295 30.300 0.150 0.000 0.850 240 R HN 0.207 nan 8.270 nan 0.000 0.433 241 K N 0.371 120.793 120.400 0.036 0.000 2.217 241 K HA -0.017 4.301 4.320 -0.003 0.000 0.202 241 K C 2.098 178.722 176.600 0.040 0.000 1.051 241 K CA 0.704 57.015 56.287 0.040 0.000 0.952 241 K CB -0.147 32.360 32.500 0.011 0.000 0.736 241 K HN 0.069 nan 8.250 nan 0.000 0.453 242 V N 1.471 121.385 119.914 0.001 0.000 2.323 242 V HA -0.200 3.919 4.120 -0.003 0.000 0.244 242 V C 2.371 178.457 176.094 -0.013 0.000 1.041 242 V CA 1.324 63.637 62.300 0.022 0.000 1.025 242 V CB -0.343 31.473 31.823 -0.011 0.000 0.656 242 V HN 0.213 nan 8.190 nan 0.000 0.451 243 M N -0.401 119.083 119.600 -0.194 0.000 2.175 243 M HA -0.132 4.346 4.480 -0.003 0.000 0.264 243 M C 1.932 178.031 176.300 -0.335 0.000 1.063 243 M CA 1.449 56.457 55.300 -0.488 0.000 1.119 243 M CB -1.375 30.466 32.600 -1.265 0.000 1.377 243 M HN 0.333 nan 8.290 nan 0.000 0.415 244 D N -0.229 120.123 120.400 -0.079 0.000 2.149 244 D HA -0.166 4.472 4.640 -0.003 0.000 0.198 244 D C 1.768 178.139 176.300 0.118 0.000 0.990 244 D CA 1.020 55.100 54.000 0.133 0.000 0.839 244 D CB -0.373 40.532 40.800 0.176 0.000 0.948 244 D HN 0.300 nan 8.370 nan 0.000 0.460 245 F N 0.979 120.916 119.950 -0.021 0.000 2.259 245 F HA -0.121 4.404 4.527 -0.003 0.000 0.298 245 F C 2.091 177.883 175.800 -0.014 0.000 1.088 245 F CA 0.632 58.626 58.000 -0.010 0.000 1.358 245 F CB -0.159 38.835 39.000 -0.010 0.000 1.040 245 F HN -0.222 nan 8.300 nan 0.000 0.505 246 V N -0.596 119.260 119.914 -0.095 0.000 2.407 246 V HA -0.277 3.841 4.120 -0.003 0.000 0.248 246 V C 2.373 178.379 176.094 -0.147 0.000 1.055 246 V CA 1.589 63.798 62.300 -0.152 0.000 1.049 246 V CB -0.749 31.033 31.823 -0.069 0.000 0.662 246 V HN 0.233 nan 8.190 nan 0.000 0.455 247 V N -0.105 119.768 119.914 -0.069 0.000 2.307 247 V HA -0.287 3.831 4.120 -0.003 0.000 0.245 247 V C 2.455 178.502 176.094 -0.078 0.000 1.045 247 V CA 2.310 64.607 62.300 -0.006 0.000 1.024 247 V CB -0.567 31.323 31.823 0.111 0.000 0.651 247 V HN 0.658 nan 8.190 nan 0.000 0.449 248 E N -0.012 120.112 120.200 -0.127 0.000 2.097 248 E HA -0.252 4.096 4.350 -0.003 0.000 0.196 248 E C 2.215 178.654 176.600 -0.269 0.000 1.000 248 E CA 1.556 57.854 56.400 -0.169 0.000 0.804 248 E CB -0.145 29.463 29.700 -0.152 0.000 0.740 248 E HN 0.565 nan 8.360 nan 0.000 0.454 249 L N 0.353 121.312 121.223 -0.439 0.000 2.056 249 L HA -0.179 4.159 4.340 -0.003 0.000 0.207 249 L C 2.673 179.432 176.870 -0.185 0.000 1.078 249 L CA 1.257 55.877 54.840 -0.368 0.000 0.749 249 L CB -0.323 41.477 42.059 -0.431 0.000 0.901 249 L HN 0.059 nan 8.230 nan 0.000 0.433 250 K N 0.754 121.071 120.400 -0.138 0.000 2.097 250 K HA -0.203 4.115 4.320 -0.003 0.000 0.206 250 K C 1.838 178.405 176.600 -0.054 0.000 1.049 250 K CA 1.484 57.729 56.287 -0.070 0.000 0.933 250 K CB -0.069 32.410 32.500 -0.035 0.000 0.717 250 K HN 0.277 nan 8.250 nan 0.000 0.442 251 E N 0.081 120.246 120.200 -0.058 0.000 2.204 251 E HA -0.140 4.208 4.350 -0.003 0.000 0.195 251 E C 0.971 177.544 176.600 -0.044 0.000 0.990 251 E CA 0.897 57.274 56.400 -0.039 0.000 0.821 251 E CB 0.064 29.745 29.700 -0.032 0.000 0.750 251 E HN 0.288 nan 8.360 nan 0.000 0.477 252 E N -0.452 119.708 120.200 -0.065 0.000 2.445 252 E HA 0.048 4.397 4.350 -0.003 0.000 0.189 252 E C 0.960 177.531 176.600 -0.049 0.000 1.069 252 E CA 0.490 56.855 56.400 -0.057 0.000 0.871 252 E CB 0.613 30.268 29.700 -0.074 0.000 0.991 252 E HN 0.364 nan 8.360 nan 0.000 0.481 253 G N 1.571 110.345 108.800 -0.044 0.000 2.148 253 G HA2 -0.292 3.666 3.960 -0.003 0.000 0.254 253 G HA3 -0.292 3.666 3.960 -0.003 0.000 0.254 253 G C 0.266 175.144 174.900 -0.037 0.000 0.981 253 G CA 0.137 45.217 45.100 -0.033 0.000 0.670 253 G HN 0.298 nan 8.290 nan 0.000 0.528 254 I N 0.959 121.495 120.570 -0.057 0.000 2.354 254 I HA 0.389 4.557 4.170 -0.003 0.000 0.292 254 I C 0.288 176.375 176.117 -0.049 0.000 0.989 254 I CA -0.594 60.671 61.300 -0.058 0.000 1.188 254 I CB 1.347 39.291 38.000 -0.094 0.000 1.342 254 I HN 0.064 nan 8.210 nan 0.000 0.457 255 E N 6.143 126.331 120.200 -0.020 0.000 2.204 255 E HA 0.498 4.846 4.350 -0.003 0.000 0.276 255 E C -0.911 175.700 176.600 0.018 0.000 0.974 255 E CA -0.842 55.557 56.400 -0.000 0.000 0.815 255 E CB 2.514 32.222 29.700 0.013 0.000 1.119 255 E HN 0.321 nan 8.360 nan 0.000 0.393 256 I N 2.894 123.482 120.570 0.030 0.000 2.355 256 I HA 0.095 4.263 4.170 -0.003 0.000 0.288 256 I C 0.955 177.119 176.117 0.078 0.000 0.999 256 I CA -0.014 61.322 61.300 0.060 0.000 1.163 256 I CB 1.264 39.297 38.000 0.056 0.000 1.316 256 I HN 0.653 nan 8.210 nan 0.000 0.454 257 E N 2.826 123.077 120.200 0.086 0.000 2.170 257 E HA -0.040 4.309 4.350 -0.003 0.000 0.191 257 E C -0.509 176.154 176.600 0.105 0.000 0.981 257 E CA 0.768 57.221 56.400 0.089 0.000 0.830 257 E CB 0.409 30.154 29.700 0.076 0.000 0.775 257 E HN 0.544 nan 8.360 nan 0.000 0.470 258 D N -0.089 120.371 120.400 0.101 0.000 2.780 258 D HA 0.287 4.925 4.640 -0.003 0.000 0.242 258 D C -1.168 175.186 176.300 0.091 0.000 1.135 258 D CA -0.449 53.607 54.000 0.093 0.000 0.859 258 D CB 2.635 43.477 40.800 0.069 0.000 1.530 258 D HN -0.235 nan 8.370 nan 0.000 0.493 259 V N 2.852 122.807 119.914 0.067 0.000 2.409 259 V HA 0.363 4.481 4.120 -0.003 0.000 0.291 259 V C -0.294 175.802 176.094 0.004 0.000 1.020 259 V CA -0.756 61.569 62.300 0.042 0.000 0.848 259 V CB 1.686 33.516 31.823 0.012 0.000 0.990 259 V HN 0.404 nan 8.190 nan 0.000 0.430 260 N N 4.991 123.712 118.700 0.035 0.000 2.443 260 N HA 0.408 5.147 4.740 -0.003 0.000 0.269 260 N C -0.058 175.440 175.510 -0.020 0.000 0.985 260 N CA -0.467 52.601 53.050 0.030 0.000 0.921 260 N CB 1.753 40.328 38.487 0.146 0.000 1.195 260 N HN 0.601 nan 8.380 nan 0.000 0.492 261 L N 2.673 123.864 121.223 -0.054 0.000 2.653 261 L HA 0.354 4.693 4.340 -0.003 0.000 0.231 261 L C 1.338 178.188 176.870 -0.033 0.000 1.153 261 L CA -0.008 54.796 54.840 -0.060 0.000 0.933 261 L CB -0.752 41.294 42.059 -0.022 0.000 1.175 261 L HN 0.812 nan 8.230 nan 0.000 0.473 262 G N -0.033 108.758 108.800 -0.015 0.000 2.645 262 G HA2 -0.112 3.846 3.960 -0.003 0.000 0.239 262 G HA3 -0.112 3.846 3.960 -0.003 0.000 0.239 262 G C 0.068 175.087 174.900 0.198 0.000 1.331 262 G CA -0.467 44.715 45.100 0.137 0.000 0.890 262 G HN 0.424 nan 8.290 nan 0.000 0.572 263 G N -3.227 105.829 108.800 0.428 0.000 3.211 263 G HA2 0.782 4.740 3.960 -0.003 0.000 0.167 263 G HA3 0.782 4.740 3.960 -0.003 0.000 0.167 263 G C 1.306 176.443 174.900 0.396 0.000 1.212 263 G CA 1.151 46.429 45.100 0.297 0.000 0.928 263 G HN 2.611 nan 8.290 nan 0.000 0.607 264 G N -1.633 107.397 108.800 0.382 0.000 2.201 264 G HA2 -0.075 3.884 3.960 -0.003 0.000 0.212 264 G HA3 -0.075 3.884 3.960 -0.003 0.000 0.212 264 G C 0.361 175.519 174.900 0.431 0.000 0.994 264 G CA 0.291 45.620 45.100 0.382 0.000 0.644 264 G HN 1.197 nan 8.290 nan 0.000 0.508 265 L N 2.716 124.117 121.223 0.298 0.000 2.559 265 L HA 0.558 4.896 4.340 -0.003 0.000 0.274 265 L C 1.225 178.232 176.870 0.230 0.000 1.205 265 L CA 0.807 55.773 54.840 0.209 0.000 0.907 265 L CB 0.328 42.437 42.059 0.083 0.000 1.153 265 L HN 0.506 nan 8.230 nan 0.000 0.490 266 G N 5.339 114.274 108.800 0.224 0.000 2.503 266 G HA2 0.463 4.422 3.960 -0.003 0.000 0.257 266 G HA3 0.463 4.422 3.960 -0.003 0.000 0.257 266 G C -0.536 174.427 174.900 0.105 0.000 1.214 266 G CA -0.237 44.973 45.100 0.183 0.000 0.839 266 G HN 0.927 nan 8.290 nan 0.000 0.559 267 I N -1.063 119.524 120.570 0.030 0.000 2.863 267 I HA 0.617 4.785 4.170 -0.003 0.000 0.311 267 I C -2.419 173.603 176.117 -0.157 0.000 1.026 267 I CA -3.265 57.976 61.300 -0.099 0.000 1.077 267 I CB 2.291 40.165 38.000 -0.211 0.000 1.262 267 I HN 0.203 nan 8.210 nan 0.000 0.461 268 P HA 0.112 nan 4.420 nan 0.000 0.244 268 P C -0.335 176.940 177.300 -0.042 0.000 1.769 268 P CA 0.145 63.230 63.100 -0.026 0.000 1.102 268 P CB -0.259 31.456 31.700 0.025 0.000 1.937 269 Y N 0.866 121.219 120.300 0.089 0.000 2.200 269 Y HA -0.115 4.433 4.550 -0.003 0.000 0.290 269 Y C 1.209 177.121 175.900 0.020 0.000 1.137 269 Y CA 1.322 59.440 58.100 0.030 0.000 1.163 269 Y CB -0.853 37.565 38.460 -0.070 0.000 0.988 269 Y HN 0.167 nan 8.280 nan 0.000 0.518 270 Y N 1.313 121.745 120.300 0.219 0.000 2.319 270 Y HA 0.130 4.680 4.550 -0.001 0.000 0.328 270 Y C 1.142 177.047 175.900 0.009 0.000 1.133 270 Y CA -0.598 57.518 58.100 0.028 0.000 1.265 270 Y CB 0.801 39.207 38.460 -0.089 0.000 1.218 270 Y HN -0.106 nan 8.280 nan 0.000 0.508 271 K N 1.730 122.185 120.400 0.092 0.000 2.358 271 K HA 0.004 4.322 4.320 -0.003 0.000 0.197 271 K C 0.588 177.197 176.600 0.014 0.000 1.025 271 K CA 0.399 56.692 56.287 0.011 0.000 1.104 271 K CB 0.251 32.668 32.500 -0.138 0.000 0.855 271 K HN 0.777 nan 8.250 nan 0.000 0.531 272 D N 0.390 120.810 120.400 0.032 0.000 2.333 272 D HA -0.034 4.605 4.640 -0.003 0.000 0.208 272 D C 0.077 176.379 176.300 0.002 0.000 0.984 272 D CA 0.309 54.313 54.000 0.007 0.000 0.873 272 D CB 0.404 41.199 40.800 -0.009 0.000 0.935 272 D HN -0.048 nan 8.370 nan 0.000 0.521 273 K N 0.490 120.898 120.400 0.014 0.000 2.378 273 K HA 0.279 4.598 4.320 -0.003 0.000 0.252 273 K C -0.221 176.392 176.600 0.022 0.000 0.931 273 K CA -0.659 55.631 56.287 0.006 0.000 0.794 273 K CB 2.723 35.214 32.500 -0.014 0.000 1.181 273 K HN -0.057 nan 8.250 nan 0.000 0.425 274 Q N 2.250 122.059 119.800 0.015 0.000 2.394 274 Q HA 0.345 4.684 4.340 -0.003 0.000 0.248 274 Q C 0.026 176.040 176.000 0.024 0.000 0.992 274 Q CA 0.046 55.860 55.803 0.019 0.000 0.888 274 Q CB 0.802 29.547 28.738 0.011 0.000 1.257 274 Q HN 0.537 nan 8.270 nan 0.000 0.462 275 I N -2.198 118.389 120.570 0.028 0.000 3.174 275 I HA 0.619 4.787 4.170 -0.003 0.000 0.313 275 I C -2.616 173.518 176.117 0.028 0.000 1.155 275 I CA -3.117 58.206 61.300 0.038 0.000 0.977 275 I CB 1.601 39.635 38.000 0.057 0.000 1.248 275 I HN 0.340 nan 8.210 nan 0.000 0.453 276 P HA 0.178 nan 4.420 nan 0.000 0.266 276 P C -0.377 176.919 177.300 -0.007 0.000 1.195 276 P CA 0.094 63.207 63.100 0.023 0.000 0.768 276 P CB 0.585 32.320 31.700 0.058 0.000 0.838 277 T N -0.761 113.767 114.554 -0.044 0.000 2.889 277 T HA 0.235 4.583 4.350 -0.003 0.000 0.278 277 T C 1.162 175.772 174.700 -0.148 0.000 0.995 277 T CA -0.430 61.617 62.100 -0.088 0.000 0.966 277 T CB 0.710 69.524 68.868 -0.090 0.000 1.237 277 T HN 0.142 nan 8.240 nan 0.000 0.591 278 Q N 0.078 119.734 119.800 -0.239 0.000 2.135 278 Q HA -0.033 4.306 4.340 -0.003 0.000 0.204 278 Q C 2.284 178.124 176.000 -0.267 0.000 0.981 278 Q CA 1.767 57.366 55.803 -0.340 0.000 0.856 278 Q CB -0.369 28.021 28.738 -0.580 0.000 0.902 278 Q HN 0.652 nan 8.270 nan 0.000 0.425 279 K N 0.359 120.617 120.400 -0.237 0.000 2.063 279 K HA -0.163 4.155 4.320 -0.003 0.000 0.208 279 K C 1.571 178.037 176.600 -0.222 0.000 1.048 279 K CA 1.403 57.542 56.287 -0.246 0.000 0.928 279 K CB -0.117 32.283 32.500 -0.166 0.000 0.713 279 K HN 0.265 nan 8.250 nan 0.000 0.442 280 D N 1.097 121.408 120.400 -0.148 0.000 2.117 280 D HA -0.158 4.481 4.640 -0.003 0.000 0.197 280 D C 1.940 178.179 176.300 -0.102 0.000 0.987 280 D CA 0.838 54.780 54.000 -0.097 0.000 0.829 280 D CB -0.178 40.594 40.800 -0.047 0.000 0.961 280 D HN 0.029 nan 8.370 nan 0.000 0.460 281 L N 1.049 122.200 121.223 -0.119 0.000 2.046 281 L HA -0.108 4.230 4.340 -0.003 0.000 0.208 281 L C 2.190 178.996 176.870 -0.108 0.000 1.077 281 L CA 1.786 56.580 54.840 -0.077 0.000 0.747 281 L CB -0.604 41.434 42.059 -0.035 0.000 0.896 281 L HN -0.043 nan 8.230 nan 0.000 0.432 282 A N -1.053 121.471 122.820 -0.494 0.000 1.898 282 A HA -0.180 4.138 4.320 -0.003 0.000 0.216 282 A C 1.986 179.329 177.584 -0.403 0.000 1.181 282 A CA 1.639 53.089 52.037 -0.979 0.000 0.620 282 A CB -0.750 17.211 19.000 -1.730 0.000 0.819 282 A HN 0.510 nan 8.150 nan 0.000 0.442 283 D N 0.336 120.573 120.400 -0.271 0.000 2.104 283 D HA -0.104 4.534 4.640 -0.003 0.000 0.194 283 D C 2.256 178.523 176.300 -0.056 0.000 0.994 283 D CA 1.644 55.563 54.000 -0.135 0.000 0.830 283 D CB -0.460 40.282 40.800 -0.097 0.000 0.959 283 D HN 0.417 nan 8.370 nan 0.000 0.452 284 A N 0.746 123.545 122.820 -0.034 0.000 1.858 284 A HA -0.134 4.185 4.320 -0.003 0.000 0.216 284 A C 2.435 180.058 177.584 0.065 0.000 1.190 284 A CA 0.997 53.054 52.037 0.034 0.000 0.617 284 A CB -0.740 18.301 19.000 0.068 0.000 0.827 284 A HN 0.179 nan 8.150 nan 0.000 0.443 285 I N -0.431 120.179 120.570 0.066 0.000 2.202 285 I HA -0.240 3.928 4.170 -0.003 0.000 0.242 285 I C 2.359 178.527 176.117 0.085 0.000 1.091 285 I CA 1.370 62.727 61.300 0.095 0.000 1.368 285 I CB -0.326 37.774 38.000 0.168 0.000 1.058 285 I HN 0.303 nan 8.210 nan 0.000 0.410 286 I N 0.779 121.395 120.570 0.077 0.000 2.202 286 I HA -0.284 3.884 4.170 -0.003 0.000 0.242 286 I C 2.137 178.379 176.117 0.208 0.000 1.091 286 I CA 1.267 62.677 61.300 0.184 0.000 1.368 286 I CB -0.541 37.564 38.000 0.176 0.000 1.058 286 I HN 0.301 nan 8.210 nan 0.000 0.410 287 N N 0.246 119.018 118.700 0.121 0.000 2.309 287 N HA -0.117 4.622 4.740 -0.003 0.000 0.182 287 N C 1.806 177.402 175.510 0.145 0.000 1.018 287 N CA 1.505 54.622 53.050 0.113 0.000 0.876 287 N CB -0.347 38.177 38.487 0.062 0.000 0.972 287 N HN 0.350 nan 8.380 nan 0.000 0.434 288 T N 1.381 116.030 114.554 0.159 0.000 2.732 288 T HA 0.060 4.408 4.350 -0.003 0.000 0.261 288 T C 2.113 177.010 174.700 0.328 0.000 1.040 288 T CA 0.763 62.989 62.100 0.210 0.000 1.145 288 T CB -0.032 68.948 68.868 0.186 0.000 0.866 288 T HN 0.155 nan 8.240 nan 0.000 0.427 289 M N 0.755 120.523 119.600 0.280 0.000 2.159 289 M HA 0.009 4.487 4.480 -0.003 0.000 0.263 289 M C 2.020 178.593 176.300 0.455 0.000 1.063 289 M CA 1.421 56.924 55.300 0.339 0.000 1.110 289 M CB -0.606 32.138 32.600 0.241 0.000 1.374 289 M HN 0.168 nan 8.290 nan 0.000 0.411 290 L N -0.178 121.269 121.223 0.373 0.000 2.362 290 L HA -0.165 4.173 4.340 -0.003 0.000 0.219 290 L C 2.086 179.067 176.870 0.185 0.000 1.134 290 L CA 0.872 55.870 54.840 0.264 0.000 0.807 290 L CB -0.549 41.620 42.059 0.182 0.000 0.927 290 L HN 0.280 nan 8.230 nan 0.000 0.447 291 K N -0.588 119.916 120.400 0.173 0.000 2.280 291 K HA -0.144 4.174 4.320 -0.003 0.000 0.202 291 K C 1.107 177.632 176.600 -0.125 0.000 1.047 291 K CA 1.188 57.458 56.287 -0.029 0.000 0.942 291 K CB 0.001 32.394 32.500 -0.178 0.000 0.739 291 K HN 0.287 nan 8.250 nan 0.000 0.457 292 Y N 0.786 121.135 120.300 0.081 0.000 2.458 292 Y HA 0.053 4.601 4.550 -0.003 0.000 0.256 292 Y C 1.543 177.481 175.900 0.065 0.000 1.159 292 Y CA -0.137 58.005 58.100 0.071 0.000 1.261 292 Y CB 0.027 38.536 38.460 0.083 0.000 1.119 292 Y HN 0.014 nan 8.280 nan 0.000 0.524 293 K N -0.526 119.984 120.400 0.184 0.000 2.360 293 K HA -0.157 4.161 4.320 -0.003 0.000 0.201 293 K C 0.427 177.071 176.600 0.074 0.000 1.046 293 K CA 2.008 58.365 56.287 0.117 0.000 0.940 293 K CB -0.038 32.506 32.500 0.073 0.000 0.748 293 K HN 0.076 nan 8.250 nan 0.000 0.465 294 D N 0.585 121.020 120.400 0.058 0.000 2.350 294 D HA 0.045 4.683 4.640 -0.003 0.000 0.213 294 D C 1.096 177.424 176.300 0.046 0.000 1.031 294 D CA 0.504 54.526 54.000 0.037 0.000 0.861 294 D CB 0.447 41.257 40.800 0.016 0.000 0.926 294 D HN 0.329 nan 8.370 nan 0.000 0.520 295 K N 0.044 120.489 120.400 0.076 0.000 2.313 295 K HA 0.125 4.443 4.320 -0.003 0.000 0.197 295 K C 0.793 177.440 176.600 0.079 0.000 1.061 295 K CA 0.340 56.674 56.287 0.078 0.000 0.980 295 K CB 1.640 34.206 32.500 0.110 0.000 0.888 295 K HN 0.020 nan 8.250 nan 0.000 0.502 296 V N -1.112 118.862 119.914 0.101 0.000 3.114 296 V HA 0.377 4.495 4.120 -0.003 0.000 0.308 296 V C -1.245 174.900 176.094 0.084 0.000 1.168 296 V CA -1.253 61.095 62.300 0.080 0.000 1.015 296 V CB 2.204 34.074 31.823 0.078 0.000 1.050 296 V HN 0.037 nan 8.190 nan 0.000 0.433 297 E N 3.367 123.607 120.200 0.067 0.000 2.373 297 E HA 0.295 4.644 4.350 -0.003 0.000 0.267 297 E C -0.320 176.340 176.600 0.100 0.000 1.032 297 E CA -0.477 55.962 56.400 0.065 0.000 0.889 297 E CB 0.700 30.429 29.700 0.049 0.000 0.984 297 E HN 0.571 nan 8.360 nan 0.000 0.425 298 M N 4.519 124.177 119.600 0.098 0.000 2.238 298 M HA 0.129 4.608 4.480 -0.003 0.000 0.350 298 M C -1.902 174.532 176.300 0.223 0.000 1.321 298 M CA -1.527 53.879 55.300 0.177 0.000 1.097 298 M CB -0.324 32.298 32.600 0.036 0.000 1.713 298 M HN 0.355 nan 8.290 nan 0.000 0.455 299 P HA 0.248 nan 4.420 nan 0.000 0.284 299 P C -0.778 176.802 177.300 0.467 0.000 1.287 299 P CA -0.657 62.627 63.100 0.307 0.000 0.824 299 P CB 0.768 32.598 31.700 0.217 0.000 1.180 300 N N 0.002 118.892 118.700 0.316 0.000 2.479 300 N HA 0.170 4.909 4.740 -0.003 0.000 0.257 300 N C -0.270 175.387 175.510 0.246 0.000 1.232 300 N CA 0.005 53.264 53.050 0.348 0.000 0.920 300 N CB 0.030 38.627 38.487 0.183 0.000 1.105 300 N HN 0.334 nan 8.380 nan 0.000 0.444 301 L N 2.420 123.734 121.223 0.151 0.000 2.322 301 L HA 0.593 4.932 4.340 -0.003 0.000 0.281 301 L C -0.959 175.825 176.870 -0.143 0.000 1.014 301 L CA -0.383 54.368 54.840 -0.148 0.000 0.815 301 L CB 0.887 42.544 42.059 -0.670 0.000 1.247 301 L HN 0.433 nan 8.230 nan 0.000 0.421 302 I N 5.620 126.086 120.570 -0.173 0.000 2.545 302 I HA 0.472 4.640 4.170 -0.003 0.000 0.292 302 I C -0.828 175.149 176.117 -0.234 0.000 1.040 302 I CA -0.589 60.554 61.300 -0.261 0.000 1.068 302 I CB 1.956 39.866 38.000 -0.150 0.000 1.251 302 I HN 0.481 nan 8.210 nan 0.000 0.424 303 L N 4.765 125.789 121.223 -0.332 0.000 2.323 303 L HA 0.532 4.870 4.340 -0.003 0.000 0.265 303 L C -0.314 176.429 176.870 -0.212 0.000 1.012 303 L CA -0.654 54.042 54.840 -0.241 0.000 0.820 303 L CB 2.101 43.974 42.059 -0.311 0.000 1.334 303 L HN 0.595 nan 8.230 nan 0.000 0.427 304 E N 1.856 121.987 120.200 -0.115 0.000 3.846 304 E HA 0.197 4.546 4.350 -0.003 0.000 0.216 304 E C -2.455 174.107 176.600 -0.063 0.000 1.092 304 E CA -1.521 54.825 56.400 -0.090 0.000 1.370 304 E CB 0.663 30.341 29.700 -0.036 0.000 1.227 304 E HN 0.312 nan 8.360 nan 0.000 0.442 305 P HA 0.011 nan 4.420 nan 0.000 0.268 305 P C 0.220 177.564 177.300 0.072 0.000 1.205 305 P CA 0.350 63.434 63.100 -0.027 0.000 0.771 305 P CB 2.028 33.584 31.700 -0.240 0.000 0.858 306 G N 2.747 111.627 108.800 0.133 0.000 2.446 306 G HA2 0.001 3.959 3.960 -0.003 0.000 0.200 306 G HA3 0.001 3.959 3.960 -0.003 0.000 0.200 306 G C 1.453 176.487 174.900 0.224 0.000 1.707 306 G CA -0.076 45.093 45.100 0.114 0.000 0.697 306 G HN 0.429 nan 8.290 nan 0.000 0.675 307 R N 0.881 121.534 120.500 0.254 0.000 2.113 307 R HA -0.152 4.187 4.340 -0.003 0.000 0.244 307 R C 2.688 179.113 176.300 0.209 0.000 1.142 307 R CA 2.293 58.553 56.100 0.267 0.000 0.953 307 R CB -0.370 30.161 30.300 0.385 0.000 0.860 307 R HN 0.455 nan 8.270 nan 0.000 0.438 308 S N -0.385 115.458 115.700 0.237 0.000 2.547 308 S HA -0.032 4.437 4.470 -0.003 0.000 0.235 308 S C 1.807 176.575 174.600 0.279 0.000 0.980 308 S CA 0.534 58.881 58.200 0.246 0.000 0.941 308 S CB -0.044 63.346 63.200 0.318 0.000 0.763 308 S HN 0.330 nan 8.310 nan 0.000 0.532 309 L N 0.667 122.038 121.223 0.246 0.000 2.316 309 L HA 0.191 4.529 4.340 -0.003 0.000 0.207 309 L C 2.232 179.149 176.870 0.079 0.000 1.070 309 L CA 0.636 55.586 54.840 0.183 0.000 0.820 309 L CB 0.110 42.238 42.059 0.115 0.000 0.992 309 L HN 0.445 nan 8.230 nan 0.000 0.466 310 V N -5.486 114.477 119.914 0.082 0.000 3.612 310 V HA 0.366 4.484 4.120 -0.003 0.000 0.268 310 V C 2.195 178.304 176.094 0.024 0.000 1.365 310 V CA 0.555 62.865 62.300 0.017 0.000 1.044 310 V CB 0.109 31.920 31.823 -0.020 0.000 0.820 310 V HN 0.110 nan 8.190 nan 0.000 0.444 311 A N 2.675 125.528 122.820 0.055 0.000 1.873 311 A HA -0.214 4.105 4.320 -0.003 0.000 0.218 311 A C 2.390 179.963 177.584 -0.018 0.000 1.193 311 A CA 3.115 55.184 52.037 0.053 0.000 0.629 311 A CB -1.429 17.611 19.000 0.067 0.000 0.826 311 A HN 0.867 nan 8.150 nan 0.000 0.447 312 T N -2.668 111.865 114.554 -0.036 0.000 3.113 312 T HA 0.302 4.650 4.350 -0.003 0.000 0.263 312 T C 1.456 176.107 174.700 -0.082 0.000 1.143 312 T CA 1.166 63.228 62.100 -0.064 0.000 1.090 312 T CB -0.185 68.687 68.868 0.007 0.000 0.922 312 T HN 0.567 nan 8.240 nan 0.000 0.521 313 A N 0.939 123.737 122.820 -0.038 0.000 2.178 313 A HA 0.585 4.903 4.320 -0.003 0.000 0.211 313 A C 1.394 178.977 177.584 -0.000 0.000 1.157 313 A CA 0.182 52.239 52.037 0.033 0.000 0.780 313 A CB -0.422 18.598 19.000 0.032 0.000 0.828 313 A HN 0.624 nan 8.150 nan 0.000 0.476 314 G N -1.051 107.642 108.800 -0.177 0.000 2.379 314 G HA2 0.542 4.501 3.960 -0.003 0.000 0.327 314 G HA3 0.542 4.501 3.960 -0.003 0.000 0.327 314 G C -1.153 173.486 174.900 -0.436 0.000 1.145 314 G CA -0.329 44.703 45.100 -0.113 0.000 0.905 314 G HN 0.138 nan 8.290 nan 0.000 0.466 315 Y N 0.482 120.831 120.300 0.082 0.000 2.477 315 Y HA 0.527 5.075 4.550 -0.003 0.000 0.347 315 Y C -0.378 175.501 175.900 -0.035 0.000 0.981 315 Y CA -1.061 57.053 58.100 0.023 0.000 1.033 315 Y CB 2.684 41.142 38.460 -0.003 0.000 1.245 315 Y HN 0.493 nan 8.280 nan 0.000 0.455 316 L N 4.519 125.720 121.223 -0.037 0.000 2.298 316 L HA 0.605 4.943 4.340 -0.003 0.000 0.284 316 L C -1.524 175.240 176.870 -0.177 0.000 1.013 316 L CA -0.610 54.053 54.840 -0.295 0.000 0.824 316 L CB 0.701 42.417 42.059 -0.571 0.000 1.221 316 L HN 0.556 nan 8.230 nan 0.000 0.418 317 L N 5.072 126.217 121.223 -0.129 0.000 2.289 317 L HA 0.797 5.135 4.340 -0.003 0.000 0.285 317 L C 0.498 177.302 176.870 -0.109 0.000 1.049 317 L CA -0.525 54.270 54.840 -0.075 0.000 0.804 317 L CB 1.435 43.488 42.059 -0.009 0.000 1.195 317 L HN 0.790 nan 8.230 nan 0.000 0.428 318 G N 2.134 110.871 108.800 -0.105 0.000 2.687 318 G HA2 0.412 4.370 3.960 -0.003 0.000 0.301 318 G HA3 0.412 4.370 3.960 -0.003 0.000 0.301 318 G C -1.386 173.497 174.900 -0.029 0.000 1.416 318 G CA -0.563 44.491 45.100 -0.076 0.000 1.005 318 G HN 0.524 nan 8.290 nan 0.000 0.509 319 K N 1.748 122.157 120.400 0.015 0.000 2.174 319 K HA 0.491 4.809 4.320 -0.003 0.000 0.275 319 K C -0.114 176.479 176.600 -0.012 0.000 1.015 319 K CA -0.547 55.719 56.287 -0.034 0.000 0.933 319 K CB 1.271 33.717 32.500 -0.090 0.000 1.025 319 K HN 0.189 nan 8.250 nan 0.000 0.463 320 V N 5.833 125.695 119.914 -0.087 0.000 2.427 320 V HA 0.046 4.164 4.120 -0.003 0.000 0.268 320 V C 0.873 176.853 176.094 -0.190 0.000 1.046 320 V CA -0.045 62.226 62.300 -0.048 0.000 0.970 320 V CB 0.688 32.491 31.823 -0.034 0.000 1.001 320 V HN 0.879 nan 8.190 nan 0.000 0.476 321 H N 3.338 122.350 119.070 -0.096 0.000 2.639 321 H HA 0.274 4.828 4.556 -0.003 0.000 0.267 321 H C 0.012 175.012 175.328 -0.548 0.000 0.958 321 H CA 0.334 56.200 56.048 -0.302 0.000 1.221 321 H CB 0.880 30.453 29.762 -0.314 0.000 1.446 321 H HN 0.634 nan 8.280 nan 0.000 0.512 322 H N -0.316 118.837 119.070 0.138 0.000 2.996 322 H HA 0.355 4.909 4.556 -0.003 0.000 0.368 322 H C -0.668 174.715 175.328 0.093 0.000 1.185 322 H CA -0.515 55.590 56.048 0.095 0.000 1.160 322 H CB 2.296 32.110 29.762 0.087 0.000 1.820 322 H HN -0.025 nan 8.280 nan 0.000 0.547 323 I N 1.819 122.516 120.570 0.212 0.000 2.474 323 I HA 0.296 4.464 4.170 -0.003 0.000 0.294 323 I C -0.164 176.049 176.117 0.160 0.000 1.005 323 I CA -0.538 60.860 61.300 0.162 0.000 1.113 323 I CB 2.068 40.130 38.000 0.105 0.000 1.289 323 I HN 0.241 nan 8.210 nan 0.000 0.436 324 K N 6.294 126.802 120.400 0.180 0.000 2.640 324 K HA 0.371 4.689 4.320 -0.003 0.000 0.245 324 K C -1.051 175.659 176.600 0.184 0.000 0.962 324 K CA -0.497 55.890 56.287 0.166 0.000 0.896 324 K CB 1.253 33.853 32.500 0.165 0.000 1.147 324 K HN 0.547 nan 8.250 nan 0.000 0.445 325 E N 2.451 122.724 120.200 0.121 0.000 2.289 325 E HA 0.115 4.463 4.350 -0.003 0.000 0.278 325 E C -0.124 176.545 176.600 0.115 0.000 1.032 325 E CA -0.245 56.215 56.400 0.101 0.000 0.854 325 E CB 1.446 31.182 29.700 0.061 0.000 1.046 325 E HN 0.690 nan 8.360 nan 0.000 0.409 326 T N -0.582 114.048 114.554 0.126 0.000 2.888 326 T HA 0.354 4.702 4.350 -0.003 0.000 0.288 326 T C -2.008 172.738 174.700 0.077 0.000 1.063 326 T CA -1.849 60.325 62.100 0.125 0.000 1.010 326 T CB 1.334 70.326 68.868 0.208 0.000 1.214 326 T HN 0.034 nan 8.240 nan 0.000 0.533 327 P HA -0.010 nan 4.420 nan 0.000 0.216 327 P C 1.450 178.770 177.300 0.035 0.000 1.150 327 P CA 0.427 63.553 63.100 0.044 0.000 0.837 327 P CB 0.055 31.780 31.700 0.042 0.000 0.786 328 V N -2.217 117.725 119.914 0.047 0.000 3.125 328 V HA 0.156 4.275 4.120 -0.003 0.000 0.249 328 V C 0.627 176.702 176.094 -0.031 0.000 1.113 328 V CA 1.698 64.011 62.300 0.021 0.000 1.106 328 V CB 0.155 32.004 31.823 0.044 0.000 0.768 328 V HN 0.286 nan 8.190 nan 0.000 0.468 329 T N -0.863 113.661 114.554 -0.049 0.000 2.885 329 T HA 0.336 4.685 4.350 -0.003 0.000 0.322 329 T C -1.146 173.424 174.700 -0.216 0.000 1.387 329 T CA -0.723 61.247 62.100 -0.216 0.000 1.041 329 T CB 1.762 70.340 68.868 -0.485 0.000 1.287 329 T HN 0.240 nan 8.240 nan 0.000 0.491 330 K N 2.490 122.750 120.400 -0.233 0.000 2.253 330 K HA 0.462 4.781 4.320 -0.003 0.000 0.277 330 K C -1.270 175.224 176.600 -0.177 0.000 1.053 330 K CA -0.799 55.425 56.287 -0.106 0.000 0.892 330 K CB 0.595 33.066 32.500 -0.047 0.000 1.102 330 K HN 0.606 nan 8.250 nan 0.000 0.469 331 W N 3.388 124.708 121.300 0.033 0.000 2.438 331 W HA 0.382 5.041 4.660 -0.002 0.000 0.324 331 W C -0.585 175.965 176.519 0.052 0.000 1.119 331 W CA -0.767 56.602 57.345 0.041 0.000 1.221 331 W CB 1.551 31.034 29.460 0.039 0.000 1.253 331 W HN 0.099 nan 8.180 nan 0.000 0.555 332 V N 5.688 125.797 119.914 0.325 0.000 2.409 332 V HA 0.364 4.482 4.120 -0.003 0.000 0.291 332 V C -0.151 176.097 176.094 0.257 0.000 1.020 332 V CA -1.010 61.421 62.300 0.220 0.000 0.848 332 V CB 1.146 33.045 31.823 0.127 0.000 0.990 332 V HN 0.368 nan 8.190 nan 0.000 0.430 333 M N 7.074 126.813 119.600 0.231 0.000 2.129 333 M HA 0.588 5.066 4.480 -0.003 0.000 0.348 333 M C -0.404 176.019 176.300 0.206 0.000 1.116 333 M CA -0.286 55.147 55.300 0.221 0.000 1.022 333 M CB 1.062 33.798 32.600 0.226 0.000 1.599 333 M HN 0.654 nan 8.290 nan 0.000 0.449 334 I N -0.011 120.679 120.570 0.201 0.000 3.023 334 I HA 0.574 4.742 4.170 -0.003 0.000 0.312 334 I C 0.430 176.655 176.117 0.181 0.000 1.056 334 I CA -0.848 60.563 61.300 0.185 0.000 1.033 334 I CB 1.719 39.779 38.000 0.100 0.000 1.233 334 I HN 0.573 nan 8.210 nan 0.000 0.462 335 D N 1.735 122.245 120.400 0.183 0.000 2.349 335 D HA 0.183 4.821 4.640 -0.003 0.000 0.224 335 D C 0.592 176.937 176.300 0.075 0.000 1.029 335 D CA -0.055 53.997 54.000 0.088 0.000 0.879 335 D CB -0.055 40.788 40.800 0.071 0.000 0.906 335 D HN 0.672 nan 8.370 nan 0.000 0.528 336 A N -0.318 122.548 122.820 0.076 0.000 2.293 336 A HA 0.735 5.053 4.320 -0.003 0.000 0.302 336 A C 0.532 178.320 177.584 0.340 0.000 1.119 336 A CA -0.023 52.058 52.037 0.072 0.000 0.823 336 A CB 1.052 19.933 19.000 -0.199 0.000 1.097 336 A HN 0.328 nan 8.150 nan 0.000 0.491 337 G N -0.443 108.603 108.800 0.411 0.000 2.682 337 G HA2 0.453 4.412 3.960 -0.003 0.000 0.290 337 G HA3 0.453 4.412 3.960 -0.003 0.000 0.290 337 G C 0.574 175.633 174.900 0.265 0.000 1.425 337 G CA -0.086 45.221 45.100 0.346 0.000 0.807 337 G HN 1.112 nan 8.290 nan 0.000 0.482 338 M N 0.597 120.191 119.600 -0.010 0.000 2.195 338 M HA -0.116 4.362 4.480 -0.003 0.000 0.260 338 M C 1.905 178.276 176.300 0.120 0.000 1.066 338 M CA 2.266 57.561 55.300 -0.009 0.000 1.089 338 M CB -0.639 31.922 32.600 -0.065 0.000 1.377 338 M HN 0.543 nan 8.290 nan 0.000 0.411 339 N N 0.680 119.473 118.700 0.154 0.000 2.309 339 N HA -0.198 4.541 4.740 -0.003 0.000 0.182 339 N C 0.750 176.366 175.510 0.178 0.000 1.018 339 N CA 1.735 54.887 53.050 0.170 0.000 0.876 339 N CB -0.697 37.893 38.487 0.172 0.000 0.972 339 N HN 0.534 nan 8.380 nan 0.000 0.434 340 D N -0.308 120.214 120.400 0.205 0.000 2.213 340 D HA 0.024 4.662 4.640 -0.003 0.000 0.205 340 D C 0.373 176.869 176.300 0.326 0.000 0.961 340 D CA 0.621 54.770 54.000 0.248 0.000 0.853 340 D CB 0.284 41.191 40.800 0.178 0.000 0.967 340 D HN 0.236 nan 8.370 nan 0.000 0.496 341 M N 0.887 120.663 119.600 0.294 0.000 2.284 341 M HA 0.104 4.582 4.480 -0.003 0.000 0.229 341 M C -0.692 175.751 176.300 0.239 0.000 0.984 341 M CA -0.148 55.336 55.300 0.307 0.000 1.016 341 M CB 1.716 34.481 32.600 0.275 0.000 2.379 341 M HN -0.234 nan 8.290 nan 0.000 0.459 342 M N 1.822 121.538 119.600 0.193 0.000 2.556 342 M HA 0.092 4.571 4.480 -0.003 0.000 0.245 342 M C 1.340 177.716 176.300 0.126 0.000 1.128 342 M CA 0.598 55.966 55.300 0.113 0.000 1.069 342 M CB -0.593 32.057 32.600 0.083 0.000 1.469 342 M HN 0.626 nan 8.290 nan 0.000 0.494 343 R N 0.636 121.280 120.500 0.241 0.000 2.080 343 R HA -0.149 4.190 4.340 -0.003 0.000 0.236 343 R C -0.554 175.915 176.300 0.280 0.000 1.137 343 R CA 1.444 57.770 56.100 0.377 0.000 0.943 343 R CB -1.866 28.718 30.300 0.474 0.000 0.846 343 R HN 0.269 nan 8.270 nan 0.000 0.431 344 P HA -0.100 nan 4.420 nan 0.000 0.215 344 P C 1.034 178.344 177.300 0.016 0.000 1.157 344 P CA 1.702 64.868 63.100 0.110 0.000 0.863 344 P CB -0.046 31.693 31.700 0.065 0.000 0.787 345 A N -1.054 121.726 122.820 -0.067 0.000 1.933 345 A HA -0.197 4.121 4.320 -0.003 0.000 0.218 345 A C 2.274 179.791 177.584 -0.112 0.000 1.175 345 A CA 1.961 53.941 52.037 -0.095 0.000 0.628 345 A CB -1.447 17.481 19.000 -0.120 0.000 0.814 345 A HN 0.153 nan 8.150 nan 0.000 0.444 346 M N -2.610 116.883 119.600 -0.178 0.000 2.287 346 M HA 0.021 4.499 4.480 -0.003 0.000 0.266 346 M C 0.773 176.801 176.300 -0.453 0.000 1.079 346 M CA 1.404 56.460 55.300 -0.405 0.000 1.146 346 M CB 0.301 32.489 32.600 -0.688 0.000 1.374 346 M HN 0.475 nan 8.290 nan 0.000 0.435 347 Y N -1.011 119.299 120.300 0.017 0.000 2.527 347 Y HA 0.325 4.873 4.550 -0.003 0.000 0.247 347 Y C 0.310 176.227 175.900 0.028 0.000 1.138 347 Y CA -0.450 57.660 58.100 0.017 0.000 1.228 347 Y CB 0.184 38.650 38.460 0.009 0.000 1.252 347 Y HN 0.205 nan 8.280 nan 0.000 0.531 348 E N 0.413 120.700 120.200 0.143 0.000 2.586 348 E HA -0.215 4.133 4.350 -0.003 0.000 0.259 348 E C 0.039 176.729 176.600 0.150 0.000 1.107 348 E CA 0.149 56.621 56.400 0.121 0.000 0.754 348 E CB -0.819 28.943 29.700 0.104 0.000 1.335 348 E HN 0.446 nan 8.360 nan 0.000 0.411 349 A N 0.650 123.570 122.820 0.167 0.000 2.388 349 A HA 0.311 4.629 4.320 -0.003 0.000 0.257 349 A C -0.460 177.169 177.584 0.075 0.000 1.095 349 A CA -0.131 51.961 52.037 0.091 0.000 0.791 349 A CB 0.261 19.273 19.000 0.021 0.000 1.029 349 A HN 0.354 nan 8.150 nan 0.000 0.489 350 Y N 2.855 123.067 120.300 -0.146 0.000 2.359 350 Y HA 0.331 4.880 4.550 -0.002 0.000 0.334 350 Y C 0.230 175.923 175.900 -0.345 0.000 1.058 350 Y CA 0.519 58.496 58.100 -0.204 0.000 1.244 350 Y CB 0.367 38.574 38.460 -0.422 0.000 1.187 350 Y HN 0.671 nan 8.280 nan 0.000 0.510 351 H N 5.214 123.928 119.070 -0.593 0.000 2.600 351 H HA 0.151 4.705 4.556 -0.003 0.000 0.357 351 H C -0.831 174.182 175.328 -0.524 0.000 1.106 351 H CA -0.843 55.051 56.048 -0.257 0.000 1.193 351 H CB 1.444 31.185 29.762 -0.035 0.000 1.594 351 H HN 0.752 nan 8.280 nan 0.000 0.526 352 H N 3.493 122.462 119.070 -0.169 0.000 2.848 352 H HA 0.215 4.769 4.556 -0.003 0.000 0.341 352 H C -0.650 174.512 175.328 -0.276 0.000 1.060 352 H CA 0.204 56.110 56.048 -0.237 0.000 1.444 352 H CB 0.587 30.187 29.762 -0.270 0.000 1.446 352 H HN 0.451 nan 8.280 nan 0.000 0.583 353 I N 6.751 126.896 120.570 -0.708 0.000 2.619 353 I HA 0.274 4.442 4.170 -0.003 0.000 0.292 353 I C -0.286 175.460 176.117 -0.619 0.000 1.100 353 I CA -0.686 60.312 61.300 -0.504 0.000 1.043 353 I CB 2.100 39.946 38.000 -0.258 0.000 1.239 353 I HN 0.517 nan 8.210 nan 0.000 0.420 354 I N 1.405 121.698 120.570 -0.462 0.000 3.174 354 I HA 0.601 4.769 4.170 -0.003 0.000 0.313 354 I C -1.160 174.827 176.117 -0.215 0.000 1.155 354 I CA -0.860 60.225 61.300 -0.358 0.000 0.977 354 I CB 2.179 39.937 38.000 -0.402 0.000 1.248 354 I HN 0.399 nan 8.210 nan 0.000 0.453 355 N N 1.848 120.457 118.700 -0.151 0.000 2.499 355 N HA 0.228 4.966 4.740 -0.003 0.000 0.281 355 N C 0.380 175.837 175.510 -0.089 0.000 1.098 355 N CA -0.402 52.592 53.050 -0.093 0.000 0.979 355 N CB 1.606 40.060 38.487 -0.054 0.000 1.121 355 N HN 0.825 nan 8.380 nan 0.000 0.466 356 C N 1.796 121.066 119.300 -0.050 0.000 2.472 356 C HA 0.064 4.522 4.460 -0.003 0.000 0.278 356 C C 0.958 175.984 174.990 0.060 0.000 1.447 356 C CA 0.408 59.441 59.018 0.025 0.000 1.773 356 C CB -1.386 26.399 27.740 0.075 0.000 1.793 356 C HN 0.543 nan 8.230 nan 0.000 0.544 357 K N 0.556 120.970 120.400 0.024 0.000 2.323 357 K HA 0.496 4.814 4.320 -0.003 0.000 0.259 357 K C -0.829 175.790 176.600 0.032 0.000 0.947 357 K CA -0.215 56.093 56.287 0.034 0.000 0.819 357 K CB 0.967 33.477 32.500 0.015 0.000 1.109 357 K HN -0.066 nan 8.250 nan 0.000 0.429 358 V N 5.600 125.545 119.914 0.052 0.000 2.637 358 V HA 0.263 4.381 4.120 -0.003 0.000 0.296 358 V C 0.180 176.293 176.094 0.032 0.000 1.046 358 V CA -0.070 62.258 62.300 0.045 0.000 1.066 358 V CB 0.926 32.787 31.823 0.063 0.000 0.968 358 V HN 0.691 nan 8.190 nan 0.000 0.483 359 K N 3.025 123.438 120.400 0.022 0.000 2.346 359 K HA 0.484 4.802 4.320 -0.003 0.000 0.238 359 K C -0.058 176.552 176.600 0.017 0.000 1.039 359 K CA -0.896 55.401 56.287 0.017 0.000 0.861 359 K CB 1.025 33.531 32.500 0.009 0.000 1.278 359 K HN 0.404 nan 8.250 nan 0.000 0.460 360 N N 1.252 119.961 118.700 0.015 0.000 2.279 360 N HA 0.028 4.766 4.740 -0.003 0.000 0.226 360 N C -0.673 174.844 175.510 0.012 0.000 1.126 360 N CA 0.229 53.288 53.050 0.015 0.000 0.846 360 N CB 0.780 39.275 38.487 0.014 0.000 1.050 360 N HN 0.528 nan 8.380 nan 0.000 0.502 361 E N 0.307 120.513 120.200 0.010 0.000 2.372 361 E HA 0.312 4.661 4.350 -0.003 0.000 0.279 361 E C -1.352 175.252 176.600 0.006 0.000 0.946 361 E CA -0.540 55.865 56.400 0.008 0.000 0.769 361 E CB 1.827 31.531 29.700 0.007 0.000 1.230 361 E HN -0.138 nan 8.360 nan 0.000 0.442 362 K N 1.739 122.142 120.400 0.005 0.000 2.395 362 K HA 0.493 4.811 4.320 -0.003 0.000 0.247 362 K C -1.089 175.511 176.600 -0.001 0.000 0.973 362 K CA -0.840 55.448 56.287 0.002 0.000 0.828 362 K CB 2.119 34.623 32.500 0.006 0.000 1.272 362 K HN 0.598 nan 8.250 nan 0.000 0.439 363 E N -0.859 119.337 120.200 -0.006 0.000 2.423 363 E HA 0.352 4.700 4.350 -0.003 0.000 0.280 363 E C -1.446 175.144 176.600 -0.017 0.000 1.030 363 E CA -1.049 55.345 56.400 -0.010 0.000 0.812 363 E CB 1.390 31.085 29.700 -0.009 0.000 1.313 363 E HN 0.098 nan 8.360 nan 0.000 0.456 364 V N 1.503 121.402 119.914 -0.025 0.000 2.394 364 V HA 0.573 4.691 4.120 -0.003 0.000 0.282 364 V C 0.017 176.072 176.094 -0.064 0.000 1.031 364 V CA -0.343 61.935 62.300 -0.037 0.000 0.881 364 V CB 0.881 32.683 31.823 -0.034 0.000 0.982 364 V HN 0.617 nan 8.190 nan 0.000 0.451 365 V N 2.080 121.947 119.914 -0.079 0.000 3.181 365 V HA 0.804 4.922 4.120 -0.003 0.000 0.308 365 V C -0.446 175.548 176.094 -0.166 0.000 1.214 365 V CA -0.603 61.624 62.300 -0.123 0.000 1.053 365 V CB 2.295 34.082 31.823 -0.061 0.000 1.069 365 V HN 0.620 nan 8.190 nan 0.000 0.441 366 S N 1.360 116.883 115.700 -0.295 0.000 2.501 366 S HA 0.856 5.324 4.470 -0.003 0.000 0.301 366 S C -0.718 173.877 174.600 -0.008 0.000 1.096 366 S CA -0.354 57.653 58.200 -0.323 0.000 1.063 366 S CB 1.271 63.902 63.200 -0.949 0.000 1.042 366 S HN 0.638 nan 8.310 nan 0.000 0.494 367 I N 2.429 123.093 120.570 0.156 0.000 2.406 367 I HA 0.673 4.841 4.170 -0.003 0.000 0.290 367 I C 0.079 176.445 176.117 0.415 0.000 0.999 367 I CA -0.092 61.375 61.300 0.278 0.000 1.124 367 I CB 1.468 39.586 38.000 0.196 0.000 1.289 367 I HN 0.710 nan 8.210 nan 0.000 0.441 368 A N 3.924 126.994 122.820 0.418 0.000 2.469 368 A HA 0.935 5.253 4.320 -0.003 0.000 0.299 368 A C -0.021 177.716 177.584 0.256 0.000 1.098 368 A CA -0.442 51.763 52.037 0.281 0.000 0.737 368 A CB 1.171 20.243 19.000 0.119 0.000 1.312 368 A HN 0.742 nan 8.150 nan 0.000 0.414 369 G N -0.743 108.145 108.800 0.147 0.000 2.537 369 G HA2 0.453 4.411 3.960 -0.003 0.000 0.297 369 G HA3 0.453 4.411 3.960 -0.003 0.000 0.297 369 G C 0.676 175.606 174.900 0.051 0.000 1.310 369 G CA -0.009 45.202 45.100 0.185 0.000 1.027 369 G HN 1.432 nan 8.290 nan 0.000 0.505 370 G N -1.164 107.656 108.800 0.034 0.000 3.434 370 G HA2 0.383 4.341 3.960 -0.003 0.000 0.258 370 G HA3 0.383 4.341 3.960 -0.003 0.000 0.258 370 G C 0.245 175.107 174.900 -0.064 0.000 1.128 370 G CA -0.242 44.847 45.100 -0.019 0.000 0.792 370 G HN 0.247 nan 8.290 nan 0.000 0.539 371 L N 0.392 121.572 121.223 -0.072 0.000 2.439 371 L HA 0.211 4.550 4.340 -0.003 0.000 0.261 371 L C 2.152 178.949 176.870 -0.122 0.000 1.153 371 L CA -0.458 54.311 54.840 -0.119 0.000 0.808 371 L CB 1.288 43.286 42.059 -0.103 0.000 1.126 371 L HN 0.285 nan 8.230 nan 0.000 0.460 372 C N -1.917 117.292 119.300 -0.153 0.000 2.430 372 C HA 0.029 4.487 4.460 -0.003 0.000 0.288 372 C C 0.945 175.898 174.990 -0.061 0.000 1.448 372 C CA -0.412 58.538 59.018 -0.113 0.000 1.784 372 C CB -1.315 26.354 27.740 -0.119 0.000 1.776 372 C HN 0.735 nan 8.230 nan 0.000 0.547 373 E N 1.284 121.472 120.200 -0.020 0.000 2.290 373 E HA 0.235 4.583 4.350 -0.003 0.000 0.277 373 E C 1.157 177.735 176.600 -0.036 0.000 1.035 373 E CA -0.033 56.382 56.400 0.025 0.000 0.873 373 E CB 1.262 31.033 29.700 0.119 0.000 1.029 373 E HN 0.318 nan 8.360 nan 0.000 0.419 374 S N 2.034 117.713 115.700 -0.035 0.000 2.399 374 S HA -0.154 4.314 4.470 -0.003 0.000 0.231 374 S C 1.548 176.123 174.600 -0.041 0.000 1.022 374 S CA 1.489 59.659 58.200 -0.051 0.000 0.983 374 S CB -0.059 63.125 63.200 -0.028 0.000 0.803 374 S HN 0.587 nan 8.310 nan 0.000 0.480 375 S N 0.260 115.940 115.700 -0.033 0.000 2.607 375 S HA 0.013 4.481 4.470 -0.003 0.000 0.224 375 S C 0.496 175.044 174.600 -0.087 0.000 0.969 375 S CA 0.293 58.469 58.200 -0.039 0.000 0.927 375 S CB -0.335 62.840 63.200 -0.041 0.000 0.772 375 S HN 0.460 nan 8.310 nan 0.000 0.533 376 D N 1.873 122.210 120.400 -0.106 0.000 2.608 376 D HA 0.303 4.941 4.640 -0.003 0.000 0.224 376 D C -0.944 175.217 176.300 -0.232 0.000 1.123 376 D CA -0.060 53.822 54.000 -0.196 0.000 1.030 376 D CB -0.062 40.657 40.800 -0.135 0.000 1.093 376 D HN 0.101 nan 8.370 nan 0.000 0.497 377 V N 3.628 123.397 119.914 -0.241 0.000 2.623 377 V HA 0.223 4.341 4.120 -0.003 0.000 0.304 377 V C 0.344 176.324 176.094 -0.190 0.000 1.054 377 V CA -0.723 61.528 62.300 -0.081 0.000 0.882 377 V CB 1.471 33.373 31.823 0.132 0.000 1.002 377 V HN 0.252 nan 8.190 nan 0.000 0.424 378 F N 2.395 122.392 119.950 0.078 0.000 2.512 378 F HA 0.513 5.038 4.527 -0.003 0.000 0.296 378 F C 1.407 177.202 175.800 -0.008 0.000 1.110 378 F CA 0.788 58.798 58.000 0.016 0.000 1.446 378 F CB 0.435 39.425 39.000 -0.018 0.000 1.092 378 F HN 0.638 nan 8.300 nan 0.000 0.554 379 G N -0.353 108.548 108.800 0.168 0.000 2.616 379 G HA2 0.574 4.532 3.960 -0.003 0.000 0.294 379 G HA3 0.574 4.532 3.960 -0.003 0.000 0.294 379 G C -1.466 173.465 174.900 0.053 0.000 1.489 379 G CA -1.073 44.068 45.100 0.068 0.000 0.836 379 G HN -0.088 nan 8.290 nan 0.000 0.527 380 R N 0.854 121.374 120.500 0.034 0.000 2.740 380 R HA 0.534 4.873 4.340 -0.003 0.000 0.282 380 R C -0.907 175.379 176.300 -0.023 0.000 0.969 380 R CA -0.853 55.227 56.100 -0.034 0.000 0.918 380 R CB 1.710 32.006 30.300 -0.007 0.000 1.175 380 R HN 0.510 nan 8.270 nan 0.000 0.464 381 D N 1.812 122.158 120.400 -0.090 0.000 2.689 381 D HA -0.170 4.468 4.640 -0.003 0.000 0.237 381 D C -0.662 175.637 176.300 -0.002 0.000 1.148 381 D CA 1.097 55.066 54.000 -0.053 0.000 0.656 381 D CB -0.433 40.354 40.800 -0.022 0.000 1.050 381 D HN 0.292 nan 8.370 nan 0.000 0.426 382 R N 0.801 121.293 120.500 -0.013 0.000 2.368 382 R HA 0.363 4.701 4.340 -0.003 0.000 0.302 382 R C 0.592 176.889 176.300 -0.003 0.000 1.002 382 R CA -0.494 55.614 56.100 0.014 0.000 0.929 382 R CB 1.038 31.333 30.300 -0.008 0.000 1.073 382 R HN 0.272 nan 8.270 nan 0.000 0.464 383 E N 3.907 124.117 120.200 0.016 0.000 2.194 383 E HA 0.298 4.647 4.350 -0.003 0.000 0.284 383 E C -0.754 175.840 176.600 -0.010 0.000 1.035 383 E CA -0.229 56.174 56.400 0.005 0.000 0.836 383 E CB 0.511 30.224 29.700 0.022 0.000 1.070 383 E HN 0.346 nan 8.360 nan 0.000 0.401 384 L N 3.043 124.252 121.223 -0.023 0.000 2.350 384 L HA 0.418 4.756 4.340 -0.003 0.000 0.260 384 L C -0.516 176.339 176.870 -0.024 0.000 1.015 384 L CA -1.381 53.436 54.840 -0.039 0.000 0.821 384 L CB 1.931 43.957 42.059 -0.056 0.000 1.370 384 L HN 0.507 nan 8.230 nan 0.000 0.416 385 D N 1.069 121.454 120.400 -0.025 0.000 2.455 385 D HA 0.055 4.693 4.640 -0.003 0.000 0.241 385 D C -0.013 176.279 176.300 -0.012 0.000 1.138 385 D CA 0.157 54.151 54.000 -0.011 0.000 0.877 385 D CB 0.539 41.336 40.800 -0.006 0.000 1.187 385 D HN 0.226 nan 8.370 nan 0.000 0.451 386 K N 1.546 121.943 120.400 -0.005 0.000 2.434 386 K HA -0.050 4.268 4.320 -0.003 0.000 0.266 386 K C -1.221 175.376 176.600 -0.005 0.000 1.096 386 K CA 0.239 56.524 56.287 -0.003 0.000 1.182 386 K CB -0.042 32.459 32.500 0.001 0.000 0.813 386 K HN 0.164 nan 8.250 nan 0.000 0.490 387 V N 5.545 125.457 119.914 -0.003 0.000 2.461 387 V HA 0.203 4.322 4.120 -0.003 0.000 0.275 387 V C 0.209 176.304 176.094 0.002 0.000 1.047 387 V CA -0.263 62.035 62.300 -0.003 0.000 0.955 387 V CB 1.030 32.855 31.823 0.003 0.000 0.988 387 V HN 0.806 nan 8.190 nan 0.000 0.471 388 E N 2.713 122.909 120.200 -0.007 0.000 2.277 388 E HA 0.515 4.863 4.350 -0.003 0.000 0.266 388 E C -1.055 175.529 176.600 -0.026 0.000 0.901 388 E CA -1.000 55.394 56.400 -0.009 0.000 0.782 388 E CB 2.505 32.198 29.700 -0.012 0.000 1.228 388 E HN 0.409 nan 8.360 nan 0.000 0.424 389 V N 1.917 121.812 119.914 -0.031 0.000 2.694 389 V HA 0.162 4.280 4.120 -0.003 0.000 0.306 389 V C 1.345 177.379 176.094 -0.100 0.000 1.054 389 V CA 2.072 64.328 62.300 -0.074 0.000 1.161 389 V CB 0.429 32.209 31.823 -0.072 0.000 0.916 389 V HN 1.089 nan 8.190 nan 0.000 0.490 390 G N 3.671 112.378 108.800 -0.155 0.000 2.232 390 G HA2 -0.180 3.779 3.960 -0.003 0.000 0.226 390 G HA3 -0.180 3.779 3.960 -0.003 0.000 0.226 390 G C 0.021 174.858 174.900 -0.105 0.000 0.996 390 G CA 0.044 45.055 45.100 -0.148 0.000 0.626 390 G HN 0.654 nan 8.290 nan 0.000 0.509 391 D N 0.094 120.447 120.400 -0.079 0.000 2.360 391 D HA 0.499 5.137 4.640 -0.003 0.000 0.242 391 D C 0.463 176.727 176.300 -0.060 0.000 1.184 391 D CA 0.162 54.129 54.000 -0.055 0.000 0.930 391 D CB 1.634 42.411 40.800 -0.039 0.000 1.161 391 D HN 0.213 nan 8.370 nan 0.000 0.447 392 V N 2.116 122.004 119.914 -0.044 0.000 2.448 392 V HA 0.325 4.444 4.120 -0.003 0.000 0.295 392 V C 0.146 176.216 176.094 -0.039 0.000 1.025 392 V CA -0.727 61.550 62.300 -0.038 0.000 0.859 392 V CB 1.315 33.125 31.823 -0.021 0.000 0.988 392 V HN 0.270 nan 8.190 nan 0.000 0.431 393 L N 3.836 125.026 121.223 -0.055 0.000 2.334 393 L HA 0.855 5.193 4.340 -0.003 0.000 0.275 393 L C 0.307 177.132 176.870 -0.074 0.000 1.036 393 L CA -0.578 54.215 54.840 -0.078 0.000 0.807 393 L CB 1.713 43.717 42.059 -0.093 0.000 1.231 393 L HN 0.706 nan 8.230 nan 0.000 0.438 394 A N 3.744 126.524 122.820 -0.067 0.000 2.303 394 A HA 0.744 5.063 4.320 -0.003 0.000 0.320 394 A C -0.662 176.973 177.584 0.084 0.000 1.192 394 A CA -0.448 51.610 52.037 0.035 0.000 0.821 394 A CB 0.640 19.687 19.000 0.078 0.000 1.188 394 A HN 0.644 nan 8.150 nan 0.000 0.492 395 I N 3.077 123.680 120.570 0.056 0.000 2.330 395 I HA 0.310 4.479 4.170 -0.003 0.000 0.289 395 I C -0.739 175.552 176.117 0.290 0.000 1.001 395 I CA -0.336 60.992 61.300 0.047 0.000 1.193 395 I CB 0.863 38.718 38.000 -0.242 0.000 1.345 395 I HN 0.503 nan 8.210 nan 0.000 0.461 396 F N 4.037 124.038 119.950 0.084 0.000 2.406 396 F HA 0.169 4.694 4.527 -0.002 0.000 0.327 396 F C 1.048 176.941 175.800 0.156 0.000 1.153 396 F CA -0.549 57.522 58.000 0.118 0.000 1.218 396 F CB 0.202 39.354 39.000 0.253 0.000 1.215 396 F HN 0.543 nan 8.300 nan 0.000 0.570 397 D N 0.405 120.845 120.400 0.066 0.000 2.718 397 D HA -0.123 4.515 4.640 -0.003 0.000 0.242 397 D C 0.317 176.838 176.300 0.367 0.000 1.123 397 D CA 0.816 54.903 54.000 0.145 0.000 0.690 397 D CB -1.457 39.489 40.800 0.244 0.000 1.059 397 D HN 0.342 nan 8.370 nan 0.000 0.429 398 V N -3.136 116.893 119.914 0.192 0.000 3.214 398 V HA 0.473 4.592 4.120 -0.003 0.000 0.330 398 V C 1.947 178.190 176.094 0.248 0.000 1.403 398 V CA 0.710 63.186 62.300 0.294 0.000 1.143 398 V CB 0.899 32.863 31.823 0.235 0.000 1.098 398 V HN 0.212 nan 8.190 nan 0.000 0.463 399 G N 0.672 109.544 108.800 0.119 0.000 2.509 399 G HA2 0.319 4.277 3.960 -0.003 0.000 0.218 399 G HA3 0.319 4.277 3.960 -0.003 0.000 0.218 399 G C 0.603 175.506 174.900 0.005 0.000 1.124 399 G CA 0.756 45.882 45.100 0.043 0.000 0.776 399 G HN 1.011 nan 8.290 nan 0.000 0.547 400 A N -1.008 121.850 122.820 0.063 0.000 2.343 400 A HA 0.625 4.943 4.320 -0.003 0.000 0.316 400 A C -0.195 177.399 177.584 0.017 0.000 1.104 400 A CA -0.850 51.128 52.037 -0.099 0.000 0.768 400 A CB 0.616 19.605 19.000 -0.019 0.000 1.213 400 A HN 0.663 nan 8.150 nan 0.000 0.456 401 Y N 0.251 120.630 120.300 0.132 0.000 3.589 401 Y HA -0.305 4.243 4.550 -0.003 0.000 0.218 401 Y C 1.338 177.343 175.900 0.175 0.000 1.234 401 Y CA 1.116 59.303 58.100 0.146 0.000 1.576 401 Y CB -1.578 36.986 38.460 0.174 0.000 1.487 401 Y HN 0.982 nan 8.280 nan 0.000 0.616 402 G N -0.197 108.700 108.800 0.161 0.000 2.495 402 G HA2 0.170 4.128 3.960 -0.003 0.000 0.219 402 G HA3 0.170 4.128 3.960 -0.003 0.000 0.219 402 G C 1.014 175.948 174.900 0.056 0.000 1.875 402 G CA 0.352 45.578 45.100 0.209 0.000 0.757 402 G HN 0.271 nan 8.290 nan 0.000 0.682 403 I N 2.132 122.518 120.570 -0.307 0.000 2.454 403 I HA -0.105 4.063 4.170 -0.003 0.000 0.254 403 I C 2.881 178.934 176.117 -0.106 0.000 1.156 403 I CA 1.895 63.006 61.300 -0.315 0.000 1.433 403 I CB -0.046 37.619 38.000 -0.558 0.000 1.082 403 I HN 0.268 nan 8.210 nan 0.000 0.432 404 S N -0.320 115.330 115.700 -0.083 0.000 2.469 404 S HA -0.127 4.342 4.470 -0.003 0.000 0.238 404 S C 1.641 176.275 174.600 0.057 0.000 0.998 404 S CA 1.174 59.359 58.200 -0.026 0.000 0.957 404 S CB -0.510 62.657 63.200 -0.055 0.000 0.764 404 S HN 0.532 nan 8.310 nan 0.000 0.514 405 M N 0.983 120.646 119.600 0.104 0.000 2.346 405 M HA 0.433 4.911 4.480 -0.003 0.000 0.280 405 M C 0.675 177.041 176.300 0.109 0.000 1.075 405 M CA -0.202 55.175 55.300 0.129 0.000 0.989 405 M CB 0.532 33.248 32.600 0.193 0.000 1.447 405 M HN 0.345 nan 8.290 nan 0.000 0.511 406 A N 2.743 125.623 122.820 0.100 0.000 2.448 406 A HA 0.342 4.660 4.320 -0.003 0.000 0.239 406 A C 0.191 177.831 177.584 0.093 0.000 1.080 406 A CA 0.078 52.186 52.037 0.118 0.000 0.779 406 A CB 0.192 19.266 19.000 0.123 0.000 1.026 406 A HN 0.670 nan 8.150 nan 0.000 0.499 407 N N -0.027 118.737 118.700 0.106 0.000 3.316 407 N HA 0.232 4.970 4.740 -0.003 0.000 0.300 407 N C -1.064 174.516 175.510 0.115 0.000 1.567 407 N CA -0.907 52.200 53.050 0.094 0.000 0.821 407 N CB 0.780 39.315 38.487 0.080 0.000 1.748 407 N HN 0.437 nan 8.380 nan 0.000 0.603 408 N N -0.552 118.218 118.700 0.118 0.000 2.273 408 N HA 0.053 4.792 4.740 -0.003 0.000 0.231 408 N C -0.780 174.827 175.510 0.161 0.000 1.134 408 N CA -0.144 52.978 53.050 0.119 0.000 0.856 408 N CB -0.249 38.293 38.487 0.091 0.000 1.068 408 N HN 0.431 nan 8.380 nan 0.000 0.510 409 Y N 2.464 122.779 120.300 0.025 0.000 2.811 409 Y HA -0.144 4.404 4.550 -0.003 0.000 0.334 409 Y C 0.714 176.620 175.900 0.011 0.000 1.247 409 Y CA 0.470 58.577 58.100 0.012 0.000 1.526 409 Y CB 0.085 38.547 38.460 0.004 0.000 1.284 409 Y HN 0.197 nan 8.280 nan 0.000 0.586 410 N N 1.976 120.448 118.700 -0.380 0.000 2.829 410 N HA -0.197 4.541 4.740 -0.003 0.000 0.250 410 N C -0.046 175.385 175.510 -0.132 0.000 1.090 410 N CA 1.140 53.967 53.050 -0.372 0.000 0.781 410 N CB -1.737 36.498 38.487 -0.419 0.000 1.124 410 N HN 1.262 nan 8.380 nan 0.000 0.559 411 A N -0.909 121.887 122.820 -0.041 0.000 2.519 411 A HA -0.294 4.025 4.320 -0.003 0.000 0.297 411 A C 0.219 177.830 177.584 0.046 0.000 1.472 411 A CA 1.518 53.561 52.037 0.010 0.000 0.739 411 A CB -1.351 17.638 19.000 -0.019 0.000 1.096 411 A HN 0.442 nan 8.150 nan 0.000 0.414 412 R N -0.302 120.234 120.500 0.059 0.000 2.494 412 R HA 0.519 4.858 4.340 -0.003 0.000 0.305 412 R C 0.831 177.186 176.300 0.091 0.000 0.959 412 R CA 0.037 56.187 56.100 0.082 0.000 0.864 412 R CB 1.707 32.042 30.300 0.059 0.000 1.159 412 R HN 0.777 nan 8.270 nan 0.000 0.446 413 G N 2.212 111.067 108.800 0.091 0.000 2.491 413 G HA2 0.068 4.026 3.960 -0.003 0.000 0.242 413 G HA3 0.068 4.026 3.960 -0.003 0.000 0.242 413 G C -0.156 174.787 174.900 0.072 0.000 1.266 413 G CA -0.471 44.670 45.100 0.069 0.000 0.844 413 G HN 0.474 nan 8.290 nan 0.000 0.571 414 R N 2.063 122.606 120.500 0.071 0.000 2.643 414 R HA 0.181 4.519 4.340 -0.003 0.000 0.270 414 R C -1.823 174.529 176.300 0.087 0.000 1.061 414 R CA -0.904 55.249 56.100 0.088 0.000 1.107 414 R CB 0.692 31.036 30.300 0.073 0.000 0.999 414 R HN 0.420 nan 8.270 nan 0.000 0.460 415 P HA 0.082 nan 4.420 nan 0.000 0.274 415 P C -0.728 176.641 177.300 0.115 0.000 1.256 415 P CA -0.252 62.922 63.100 0.124 0.000 0.795 415 P CB 0.757 32.555 31.700 0.165 0.000 1.038 416 R N 0.547 121.101 120.500 0.090 0.000 2.679 416 R HA 0.468 4.806 4.340 -0.003 0.000 0.269 416 R C 0.255 176.601 176.300 0.076 0.000 1.076 416 R CA -0.007 56.130 56.100 0.062 0.000 1.160 416 R CB 0.248 30.582 30.300 0.057 0.000 1.054 416 R HN 0.546 nan 8.270 nan 0.000 0.507 417 M N 1.894 121.499 119.600 0.007 0.000 2.433 417 M HA 0.333 4.812 4.480 -0.003 0.000 0.290 417 M C -0.994 175.226 176.300 -0.135 0.000 1.173 417 M CA -1.048 54.249 55.300 -0.005 0.000 0.905 417 M CB 2.257 34.846 32.600 -0.020 0.000 1.692 417 M HN 0.362 nan 8.290 nan 0.000 0.462 418 V N 0.612 120.407 119.914 -0.197 0.000 2.960 418 V HA 0.816 4.935 4.120 -0.003 0.000 0.315 418 V C -1.402 174.592 176.094 -0.166 0.000 1.087 418 V CA -0.972 61.138 62.300 -0.315 0.000 0.982 418 V CB 2.287 33.701 31.823 -0.681 0.000 1.039 418 V HN 0.823 nan 8.190 nan 0.000 0.437 419 L N 3.088 124.242 121.223 -0.115 0.000 2.305 419 L HA 0.780 5.119 4.340 -0.003 0.000 0.284 419 L C 0.345 177.193 176.870 -0.038 0.000 1.013 419 L CA 0.197 55.018 54.840 -0.032 0.000 0.819 419 L CB 1.795 43.867 42.059 0.022 0.000 1.227 419 L HN 1.083 nan 8.230 nan 0.000 0.417 420 T N 1.331 115.855 114.554 -0.049 0.000 2.799 420 T HA 0.726 5.074 4.350 -0.003 0.000 0.286 420 T C -0.094 174.661 174.700 0.091 0.000 0.973 420 T CA -0.577 61.471 62.100 -0.087 0.000 1.035 420 T CB 1.357 70.218 68.868 -0.013 0.000 0.932 420 T HN 0.657 nan 8.240 nan 0.000 0.469 421 S N 1.392 117.195 115.700 0.172 0.000 2.607 421 S HA 0.405 4.873 4.470 -0.003 0.000 0.273 421 S C 0.718 175.493 174.600 0.292 0.000 1.148 421 S CA -0.961 57.375 58.200 0.227 0.000 0.833 421 S CB 1.705 65.069 63.200 0.274 0.000 1.130 421 S HN 0.755 nan 8.310 nan 0.000 0.470 422 K N 1.041 121.562 120.400 0.202 0.000 2.211 422 K HA 0.009 4.327 4.320 -0.003 0.000 0.204 422 K C 1.374 178.093 176.600 0.199 0.000 1.047 422 K CA 1.025 57.411 56.287 0.166 0.000 0.935 422 K CB -0.020 32.537 32.500 0.096 0.000 0.728 422 K HN 0.417 nan 8.250 nan 0.000 0.452 423 K N -0.003 120.545 120.400 0.247 0.000 2.365 423 K HA 0.037 4.355 4.320 -0.003 0.000 0.199 423 K C 0.969 177.739 176.600 0.283 0.000 1.045 423 K CA 0.785 57.249 56.287 0.296 0.000 0.962 423 K CB 0.611 33.328 32.500 0.361 0.000 0.759 423 K HN 0.305 nan 8.250 nan 0.000 0.469 424 G N -0.103 108.800 108.800 0.172 0.000 2.357 424 G HA2 0.002 3.960 3.960 -0.003 0.000 0.289 424 G HA3 0.002 3.960 3.960 -0.003 0.000 0.289 424 G C -1.674 172.827 174.900 -0.664 0.000 1.302 424 G CA -0.928 44.012 45.100 -0.265 0.000 0.936 424 G HN -0.126 nan 8.290 nan 0.000 0.513 425 V N 0.493 119.859 119.914 -0.914 0.000 2.398 425 V HA 0.754 4.872 4.120 -0.003 0.000 0.286 425 V C -0.722 174.920 176.094 -0.753 0.000 1.026 425 V CA -0.375 61.473 62.300 -0.753 0.000 0.868 425 V CB 0.932 32.382 31.823 -0.621 0.000 0.982 425 V HN 0.570 nan 8.190 nan 0.000 0.443 426 F N 3.956 123.789 119.950 -0.194 0.000 2.520 426 F HA 0.556 5.082 4.527 -0.003 0.000 0.322 426 F C -0.186 175.487 175.800 -0.212 0.000 1.103 426 F CA -0.970 56.952 58.000 -0.129 0.000 0.926 426 F CB 1.752 40.699 39.000 -0.089 0.000 1.154 426 F HN 0.287 nan 8.300 nan 0.000 0.453 427 L N 5.060 126.299 121.223 0.026 0.000 2.418 427 L HA 0.274 4.612 4.340 -0.003 0.000 0.274 427 L C 0.558 177.421 176.870 -0.012 0.000 1.135 427 L CA 0.427 55.223 54.840 -0.073 0.000 0.870 427 L CB 0.047 42.142 42.059 0.060 0.000 1.154 427 L HN 0.695 nan 8.230 nan 0.000 0.462 428 I N 1.353 121.888 120.570 -0.058 0.000 4.139 428 I HA 0.412 4.580 4.170 -0.003 0.000 0.335 428 I C 0.487 176.575 176.117 -0.049 0.000 1.327 428 I CA -0.256 61.016 61.300 -0.047 0.000 1.112 428 I CB 0.013 37.974 38.000 -0.065 0.000 1.058 428 I HN 0.568 nan 8.210 nan 0.000 0.396 429 R N 1.903 122.377 120.500 -0.043 0.000 2.522 429 R HA 0.355 4.693 4.340 -0.003 0.000 0.283 429 R C -1.181 175.116 176.300 -0.005 0.000 1.074 429 R CA -0.452 55.631 56.100 -0.028 0.000 0.925 429 R CB 2.124 32.400 30.300 -0.041 0.000 1.205 429 R HN 0.075 nan 8.270 nan 0.000 0.436 430 E N 2.834 123.038 120.200 0.007 0.000 2.318 430 E HA 0.198 4.547 4.350 -0.003 0.000 0.265 430 E C -0.505 176.108 176.600 0.022 0.000 1.069 430 E CA -0.481 55.932 56.400 0.021 0.000 0.893 430 E CB 0.816 30.528 29.700 0.021 0.000 1.076 430 E HN 0.559 nan 8.360 nan 0.000 0.414 431 R N 1.514 122.030 120.500 0.027 0.000 2.583 431 R HA 0.402 4.740 4.340 -0.003 0.000 0.268 431 R C -0.356 175.950 176.300 0.009 0.000 1.101 431 R CA -0.561 55.553 56.100 0.023 0.000 1.180 431 R CB 0.485 30.797 30.300 0.021 0.000 1.128 431 R HN 0.393 nan 8.270 nan 0.000 0.568 432 E N 0.729 120.936 120.200 0.011 0.000 2.216 432 E HA 0.135 4.483 4.350 -0.003 0.000 0.279 432 E C -0.362 176.222 176.600 -0.028 0.000 0.997 432 E CA -0.604 55.800 56.400 0.006 0.000 0.817 432 E CB 1.801 31.518 29.700 0.028 0.000 1.096 432 E HN 0.713 nan 8.360 nan 0.000 0.393 433 T N -0.432 114.099 114.554 -0.039 0.000 2.862 433 T HA 0.125 4.474 4.350 -0.003 0.000 0.276 433 T C 0.903 175.590 174.700 -0.022 0.000 0.974 433 T CA -0.464 61.570 62.100 -0.111 0.000 0.966 433 T CB 0.329 69.146 68.868 -0.085 0.000 1.072 433 T HN 0.307 nan 8.240 nan 0.000 0.538 434 Y N 0.376 120.681 120.300 0.008 0.000 2.207 434 Y HA 0.018 4.566 4.550 -0.003 0.000 0.287 434 Y C 2.993 178.896 175.900 0.004 0.000 1.156 434 Y CA 0.953 59.056 58.100 0.004 0.000 1.182 434 Y CB -1.531 36.929 38.460 -0.000 0.000 0.979 434 Y HN 0.821 nan 8.280 nan 0.000 0.521 435 A N -0.141 122.762 122.820 0.138 0.000 1.972 435 A HA -0.163 4.156 4.320 -0.003 0.000 0.219 435 A C 1.989 179.609 177.584 0.061 0.000 1.169 435 A CA 1.787 53.873 52.037 0.083 0.000 0.635 435 A CB -0.571 18.459 19.000 0.051 0.000 0.810 435 A HN 0.366 nan 8.150 nan 0.000 0.446 436 D N 0.038 120.470 120.400 0.053 0.000 2.219 436 D HA -0.073 4.565 4.640 -0.003 0.000 0.205 436 D C 1.894 178.224 176.300 0.051 0.000 0.970 436 D CA 0.777 54.802 54.000 0.042 0.000 0.851 436 D CB -0.170 40.649 40.800 0.031 0.000 0.943 436 D HN 0.468 nan 8.370 nan 0.000 0.488 437 L N 0.911 122.179 121.223 0.074 0.000 2.079 437 L HA -0.124 4.214 4.340 -0.003 0.000 0.210 437 L C 2.234 179.133 176.870 0.048 0.000 1.081 437 L CA 0.974 55.856 54.840 0.071 0.000 0.752 437 L CB -0.358 41.758 42.059 0.096 0.000 0.896 437 L HN 0.119 nan 8.230 nan 0.000 0.433 438 I N -4.375 116.222 120.570 0.044 0.000 3.914 438 I HA 0.298 4.466 4.170 -0.003 0.000 0.333 438 I C 1.848 177.978 176.117 0.022 0.000 1.449 438 I CA -0.016 61.300 61.300 0.027 0.000 1.135 438 I CB -0.025 37.986 38.000 0.020 0.000 1.073 438 I HN -0.061 nan 8.210 nan 0.000 0.401 439 A N 1.405 124.240 122.820 0.025 0.000 2.209 439 A HA 0.073 4.391 4.320 -0.003 0.000 0.212 439 A C 1.908 179.500 177.584 0.013 0.000 1.158 439 A CA 0.809 52.858 52.037 0.019 0.000 0.742 439 A CB -0.151 18.861 19.000 0.020 0.000 0.790 439 A HN 0.280 nan 8.150 nan 0.000 0.472 440 K N 0.537 120.945 120.400 0.013 0.000 2.374 440 K HA 0.131 4.449 4.320 -0.003 0.000 0.202 440 K C -0.979 175.625 176.600 0.006 0.000 1.040 440 K CA 0.001 56.293 56.287 0.009 0.000 1.085 440 K CB 0.305 32.811 32.500 0.009 0.000 0.873 440 K HN 0.351 nan 8.250 nan 0.000 0.539 441 D N 0.855 121.259 120.400 0.006 0.000 2.210 441 D HA 0.317 4.955 4.640 -0.003 0.000 0.249 441 D C -0.343 175.955 176.300 -0.003 0.000 1.078 441 D CA -0.264 53.736 54.000 0.001 0.000 0.875 441 D CB 1.330 42.131 40.800 0.001 0.000 1.175 441 D HN -0.126 nan 8.370 nan 0.000 0.440 442 I N 1.530 122.096 120.570 -0.008 0.000 2.478 442 I HA 0.144 4.313 4.170 -0.003 0.000 0.287 442 I C -0.476 175.627 176.117 -0.024 0.000 1.042 442 I CA -0.829 60.463 61.300 -0.012 0.000 1.067 442 I CB 2.068 40.064 38.000 -0.008 0.000 1.233 442 I HN 0.010 nan 8.210 nan 0.000 0.431 443 V N 8.107 128.000 119.914 -0.033 0.000 2.488 443 V HA 0.327 4.445 4.120 -0.003 0.000 0.277 443 V C -1.874 174.178 176.094 -0.071 0.000 1.046 443 V CA -1.300 60.964 62.300 -0.059 0.000 0.986 443 V CB 0.514 32.302 31.823 -0.059 0.000 0.989 443 V HN 0.580 nan 8.190 nan 0.000 0.475 444 P HA 0.257 nan 4.420 nan 0.000 0.272 444 P C -2.152 175.073 177.300 -0.124 0.000 1.230 444 P CA -1.569 61.472 63.100 -0.099 0.000 0.788 444 P CB 0.097 31.720 31.700 -0.128 0.000 0.949 445 P HA -0.221 nan 4.420 nan 0.000 0.216 445 P C 1.314 178.612 177.300 -0.004 0.000 1.153 445 P CA 1.587 64.686 63.100 -0.002 0.000 0.858 445 P CB -0.502 31.226 31.700 0.046 0.000 0.789 446 H N -1.212 117.857 119.070 -0.001 0.000 2.559 446 H HA 0.078 4.633 4.556 -0.003 0.000 0.273 446 H C 1.226 176.552 175.328 -0.002 0.000 1.000 446 H CA 0.700 56.747 56.048 -0.002 0.000 1.195 446 H CB -0.810 28.951 29.762 -0.002 0.000 1.368 446 H HN 0.216 nan 8.280 nan 0.000 0.592 447 L N 0.819 121.814 121.223 -0.379 0.000 2.693 447 L HA 0.265 4.603 4.340 -0.003 0.000 0.235 447 L C 0.751 177.547 176.870 -0.123 0.000 1.127 447 L CA -0.162 54.523 54.840 -0.258 0.000 0.914 447 L CB 0.394 42.255 42.059 -0.329 0.000 1.193 447 L HN 0.059 nan 8.230 nan 0.000 0.502 448 L N 0.000 121.170 121.223 -0.089 0.000 2.949 448 L HA 0.000 4.338 4.340 -0.003 0.000 0.249 448 L CA 0.000 54.810 54.840 -0.049 0.000 0.813 448 L CB 0.000 42.040 42.059 -0.032 0.000 0.961 448 L HN 0.000 nan 8.230 nan 0.000 0.502