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 1efk_1_D DATA FIRST_RESID 21 DATA SEQUENCE IKEKGKPLXL NPRTNKGXAF TLQERQXLGL QGLLPPKIET QDIQALRFHR DATA SEQUENCE NLKKXTSPLE KYIYIXGIQE RNEKLFYRIL QDDIESLXPI VYTPTVGLAC DATA SEQUENCE SQYGHIFRRP KGLFISISDR GHVRSIVDNW PENHVKAVVV TDGERILGLG DATA SEQUENCE DLGVYGXGIP VGKLCLYTAC AGIRPDRCLP VCIDVGTDNI ALLKDPFYXG DATA SEQUENCE LYQKRDRTQQ YDDLIDEFXK AITDRYGRNT LIQFEDFGNH NAFRFLRKYR DATA SEQUENCE EKYCTFNDDI QGTAAVALAG LLAAQKVISK PISEHKILFL GAGEAALGIA DATA SEQUENCE NLIVXSXVEN GLSEQEAQKK IWXFDKYGLL VKGRKAKIDS YQEPFTHSAP DATA SEQUENCE ESIPDTFEDA VNILKPSTII GVAGAGRLFT PDVIRAXASI NERPVIFALS DATA SEQUENCE NPTAQAECTA EEAYTLTEGR CLFASGSPFG PVKLTDGRVF TPGQGNNVYI DATA SEQUENCE FPGVALAVIL CNTRHISDSV FLEAAKALTS QLTDEELAQG RLYPPLANIQ DATA SEQUENCE EVSINIAIKV TEYLYANKXA FRYPEPEDKA KYVKERTWRS EYDSLLPDVY DATA SEQUENCE EWP 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 21 I HA 0.000 nan 4.170 nan 0.000 0.288 21 I C 0.000 176.135 176.117 0.031 0.000 1.063 21 I CA 0.000 61.324 61.300 0.040 0.000 1.566 21 I CB 0.000 38.031 38.000 0.051 0.000 1.214 22 K N 2.700 123.114 120.400 0.025 0.000 2.361 22 K HA 0.245 4.551 4.320 -0.022 0.000 0.196 22 K C 0.340 176.945 176.600 0.008 0.000 1.039 22 K CA 0.907 57.205 56.287 0.017 0.000 1.001 22 K CB 0.482 32.992 32.500 0.016 0.000 0.795 22 K HN 0.504 nan 8.250 nan 0.000 0.495 23 E N 1.018 121.223 120.200 0.008 0.000 2.235 23 E HA 0.251 4.587 4.350 -0.022 0.000 0.265 23 E C -0.596 175.999 176.600 -0.009 0.000 0.940 23 E CA -0.375 56.023 56.400 -0.003 0.000 0.819 23 E CB 1.841 31.537 29.700 -0.006 0.000 1.206 23 E HN 0.099 nan 8.360 nan 0.000 0.409 24 K N -0.481 119.904 120.400 -0.025 0.000 2.349 24 K HA 0.778 5.085 4.320 -0.022 0.000 0.243 24 K C 0.409 176.972 176.600 -0.062 0.000 1.058 24 K CA -0.729 55.531 56.287 -0.045 0.000 0.871 24 K CB 1.056 33.529 32.500 -0.045 0.000 1.337 24 K HN 0.656 nan 8.250 nan 0.000 0.469 25 G N 1.024 109.769 108.800 -0.093 0.000 2.645 25 G HA2 -0.341 3.606 3.960 -0.022 0.000 0.246 25 G HA3 -0.341 3.606 3.960 -0.022 0.000 0.246 25 G C 0.581 175.419 174.900 -0.104 0.000 1.322 25 G CA 0.634 45.674 45.100 -0.101 0.000 0.898 25 G HN 0.690 nan 8.290 nan 0.000 0.573 26 K N 1.122 121.470 120.400 -0.086 0.000 2.066 26 K HA -0.165 4.142 4.320 -0.022 0.000 0.221 26 K C 0.332 176.900 176.600 -0.053 0.000 1.056 26 K CA 3.077 59.322 56.287 -0.071 0.000 0.950 26 K CB -1.399 31.070 32.500 -0.051 0.000 0.726 26 K HN 0.368 nan 8.250 nan 0.000 0.456 27 P HA -0.201 nan 4.420 nan 0.000 0.219 27 P C 0.367 177.661 177.300 -0.010 0.000 1.153 27 P CA 1.117 64.201 63.100 -0.025 0.000 0.865 27 P CB -0.068 31.617 31.700 -0.025 0.000 0.788 31 N N 3.080 121.786 118.700 0.010 0.000 2.419 31 N HA 0.220 4.946 4.740 -0.022 0.000 0.264 31 N C -1.749 173.772 175.510 0.019 0.000 1.031 31 N CA -1.874 51.175 53.050 -0.001 0.000 0.951 31 N CB 1.764 40.251 38.487 -0.000 0.000 1.101 31 N HN -0.068 nan 8.380 nan 0.000 0.488 32 P HA -0.121 nan 4.420 nan 0.000 0.222 32 P C 1.078 178.402 177.300 0.041 0.000 1.147 32 P CA 0.783 63.884 63.100 0.002 0.000 0.790 32 P CB 0.562 32.232 31.700 -0.051 0.000 0.780 33 R N 0.677 121.200 120.500 0.038 0.000 2.096 33 R HA -0.085 4.241 4.340 -0.022 0.000 0.235 33 R C 2.187 178.550 176.300 0.105 0.000 1.127 33 R CA 2.466 58.611 56.100 0.075 0.000 0.968 33 R CB -1.243 29.084 30.300 0.046 0.000 0.861 33 R HN 0.296 nan 8.270 nan 0.000 0.440 34 T N -3.166 111.442 114.554 0.090 0.000 3.034 34 T HA 0.108 4.444 4.350 -0.022 0.000 0.248 34 T C 0.667 175.428 174.700 0.101 0.000 1.040 34 T CA -0.137 62.027 62.100 0.107 0.000 1.107 34 T CB -0.434 68.512 68.868 0.130 0.000 0.932 34 T HN 0.096 nan 8.240 nan 0.000 0.474 35 N N 1.845 120.619 118.700 0.122 0.000 2.301 35 N HA 0.033 4.760 4.740 -0.022 0.000 0.267 35 N C 0.454 175.906 175.510 -0.096 0.000 1.304 35 N CA 0.388 53.522 53.050 0.140 0.000 0.851 35 N CB 0.640 39.198 38.487 0.119 0.000 1.070 35 N HN 0.301 nan 8.380 nan 0.000 0.483 36 K N 2.071 122.171 120.400 -0.500 0.000 2.373 36 K HA 0.272 4.579 4.320 -0.022 0.000 0.200 36 K C 0.502 176.847 176.600 -0.425 0.000 1.054 36 K CA 0.342 56.106 56.287 -0.872 0.000 1.065 36 K CB 0.210 31.561 32.500 -1.916 0.000 0.886 36 K HN 0.842 nan 8.250 nan 0.000 0.546 40 F N 3.287 123.125 119.950 -0.187 0.000 2.578 40 F HA 0.295 4.809 4.527 -0.022 0.000 0.381 40 F C 1.734 177.477 175.800 -0.094 0.000 1.069 40 F CA 1.456 59.365 58.000 -0.152 0.000 1.231 40 F CB 0.836 39.769 39.000 -0.112 0.000 1.086 40 F HN 0.301 nan 8.300 nan 0.000 0.564 41 T N 1.910 116.528 114.554 0.106 0.000 2.856 41 T HA 0.054 4.391 4.350 -0.022 0.000 0.306 41 T C 1.037 175.773 174.700 0.059 0.000 1.062 41 T CA -0.899 61.236 62.100 0.058 0.000 1.083 41 T CB 0.943 69.832 68.868 0.036 0.000 0.984 41 T HN 0.599 nan 8.240 nan 0.000 0.542 42 L N 0.675 121.917 121.223 0.032 0.000 2.046 42 L HA -0.063 4.264 4.340 -0.022 0.000 0.208 42 L C 2.853 179.728 176.870 0.009 0.000 1.077 42 L CA 1.689 56.539 54.840 0.016 0.000 0.747 42 L CB -0.895 41.169 42.059 0.009 0.000 0.896 42 L HN 0.791 nan 8.230 nan 0.000 0.432 43 Q N -0.573 119.236 119.800 0.014 0.000 2.084 43 Q HA -0.237 4.090 4.340 -0.022 0.000 0.202 43 Q C 2.131 178.137 176.000 0.011 0.000 0.978 43 Q CA 2.020 57.828 55.803 0.009 0.000 0.844 43 Q CB -0.045 28.701 28.738 0.013 0.000 0.898 43 Q HN 0.667 nan 8.270 nan 0.000 0.426 44 E N 0.049 120.269 120.200 0.033 0.000 2.077 44 E HA -0.173 4.163 4.350 -0.022 0.000 0.193 44 E C 2.091 178.681 176.600 -0.017 0.000 0.989 44 E CA 0.760 57.188 56.400 0.048 0.000 0.800 44 E CB 0.042 29.832 29.700 0.149 0.000 0.746 44 E HN 0.242 nan 8.360 nan 0.000 0.452 45 R N 0.862 121.343 120.500 -0.032 0.000 2.073 45 R HA -0.088 4.239 4.340 -0.022 0.000 0.234 45 R C 1.360 177.608 176.300 -0.088 0.000 1.134 45 R CA 0.917 56.952 56.100 -0.107 0.000 0.952 45 R CB -0.234 30.022 30.300 -0.072 0.000 0.850 45 R HN 0.228 nan 8.270 nan 0.000 0.433 49 G N 1.475 110.215 108.800 -0.099 0.000 2.212 49 G HA2 -0.245 3.702 3.960 -0.022 0.000 0.255 49 G HA3 -0.245 3.702 3.960 -0.022 0.000 0.255 49 G C 0.211 175.033 174.900 -0.130 0.000 1.062 49 G CA 0.472 45.513 45.100 -0.097 0.000 0.815 49 G HN 0.289 nan 8.290 nan 0.000 0.497 50 L N -1.027 120.097 121.223 -0.166 0.000 2.906 50 L HA 0.331 4.657 4.340 -0.022 0.000 0.255 50 L C 1.112 177.895 176.870 -0.146 0.000 1.166 50 L CA -0.393 54.325 54.840 -0.205 0.000 0.977 50 L CB 0.486 42.317 42.059 -0.380 0.000 1.313 50 L HN 0.259 nan 8.230 nan 0.000 0.549 51 Q N 1.496 121.233 119.800 -0.104 0.000 2.262 51 Q HA 0.358 4.685 4.340 -0.022 0.000 0.272 51 Q C 1.077 177.041 176.000 -0.060 0.000 1.076 51 Q CA 1.358 57.118 55.803 -0.071 0.000 0.905 51 Q CB 0.622 29.328 28.738 -0.055 0.000 1.182 51 Q HN 0.389 nan 8.270 nan 0.000 0.390 52 G N 3.185 111.955 108.800 -0.050 0.000 2.284 52 G HA2 -0.249 3.698 3.960 -0.022 0.000 0.216 52 G HA3 -0.249 3.698 3.960 -0.022 0.000 0.216 52 G C 0.517 175.392 174.900 -0.042 0.000 1.009 52 G CA 0.157 45.233 45.100 -0.040 0.000 0.625 52 G HN 0.565 nan 8.290 nan 0.000 0.501 53 L N 0.437 121.625 121.223 -0.059 0.000 2.554 53 L HA 0.453 4.779 4.340 -0.022 0.000 0.226 53 L C 0.823 177.665 176.870 -0.046 0.000 1.137 53 L CA 0.547 55.352 54.840 -0.058 0.000 0.863 53 L CB -0.047 41.961 42.059 -0.085 0.000 0.985 53 L HN 0.203 nan 8.230 nan 0.000 0.451 54 L N -0.638 120.561 121.223 -0.040 0.000 2.388 54 L HA 0.471 4.798 4.340 -0.022 0.000 0.264 54 L C -2.227 174.642 176.870 -0.003 0.000 0.998 54 L CA -1.891 52.941 54.840 -0.012 0.000 0.817 54 L CB 1.984 44.041 42.059 -0.004 0.000 1.338 54 L HN -0.224 nan 8.230 nan 0.000 0.414 55 P HA 0.117 nan 4.420 nan 0.000 0.268 55 P C -2.234 175.072 177.300 0.010 0.000 1.208 55 P CA -0.959 62.146 63.100 0.008 0.000 0.777 55 P CB -0.115 31.594 31.700 0.014 0.000 0.875 56 P HA -0.085 nan 4.420 nan 0.000 0.249 56 P C 0.175 177.482 177.300 0.011 0.000 1.227 56 P CA 1.242 64.346 63.100 0.006 0.000 0.753 56 P CB 0.111 31.812 31.700 0.003 0.000 0.966 57 K N 0.918 121.328 120.400 0.017 0.000 2.207 57 K HA 0.330 4.637 4.320 -0.022 0.000 0.255 57 K C -0.657 175.959 176.600 0.027 0.000 0.941 57 K CA -0.798 55.502 56.287 0.020 0.000 0.825 57 K CB 1.206 33.719 32.500 0.022 0.000 1.119 57 K HN -0.148 nan 8.250 nan 0.000 0.430 58 I N 3.622 124.208 120.570 0.025 0.000 2.339 58 I HA 0.283 4.439 4.170 -0.022 0.000 0.290 58 I C 0.171 176.306 176.117 0.029 0.000 0.994 58 I CA -0.435 60.881 61.300 0.028 0.000 1.191 58 I CB 1.379 39.394 38.000 0.024 0.000 1.343 58 I HN 0.558 nan 8.210 nan 0.000 0.458 59 E N 3.893 124.112 120.200 0.032 0.000 2.222 59 E HA 0.509 4.846 4.350 -0.022 0.000 0.267 59 E C -0.385 176.246 176.600 0.052 0.000 0.963 59 E CA -0.671 55.754 56.400 0.041 0.000 0.837 59 E CB 2.139 31.868 29.700 0.048 0.000 1.183 59 E HN 0.575 nan 8.360 nan 0.000 0.403 60 T N -1.089 113.502 114.554 0.062 0.000 2.929 60 T HA 0.113 4.450 4.350 -0.022 0.000 0.284 60 T C 0.890 175.654 174.700 0.106 0.000 1.014 60 T CA -0.808 61.340 62.100 0.081 0.000 1.051 60 T CB 1.761 70.659 68.868 0.051 0.000 1.028 60 T HN 0.437 nan 8.240 nan 0.000 0.485 61 Q N 0.095 119.976 119.800 0.135 0.000 2.234 61 Q HA -0.180 4.147 4.340 -0.022 0.000 0.206 61 Q C 0.782 176.785 176.000 0.004 0.000 0.980 61 Q CA 1.675 57.514 55.803 0.060 0.000 0.869 61 Q CB -0.148 28.489 28.738 -0.169 0.000 0.912 61 Q HN 0.714 nan 8.270 nan 0.000 0.436 62 D N -0.185 120.225 120.400 0.015 0.000 2.269 62 D HA -0.097 4.529 4.640 -0.022 0.000 0.208 62 D C 1.372 177.698 176.300 0.043 0.000 0.963 62 D CA 0.434 54.447 54.000 0.021 0.000 0.864 62 D CB 0.133 40.944 40.800 0.018 0.000 0.936 62 D HN 0.194 nan 8.370 nan 0.000 0.505 63 I N 0.521 121.120 120.570 0.049 0.000 2.480 63 I HA -0.116 4.040 4.170 -0.022 0.000 0.251 63 I C 1.823 177.976 176.117 0.060 0.000 1.124 63 I CA 1.184 62.517 61.300 0.055 0.000 1.444 63 I CB -0.110 37.921 38.000 0.051 0.000 1.098 63 I HN -0.073 nan 8.210 nan 0.000 0.428 64 Q N 0.193 120.028 119.800 0.059 0.000 2.084 64 Q HA -0.158 4.169 4.340 -0.022 0.000 0.202 64 Q C 2.315 178.340 176.000 0.041 0.000 0.978 64 Q CA 1.773 57.612 55.803 0.060 0.000 0.844 64 Q CB -0.433 28.348 28.738 0.070 0.000 0.898 64 Q HN 0.592 nan 8.270 nan 0.000 0.426 65 A N 1.111 123.934 122.820 0.005 0.000 1.933 65 A HA -0.157 4.150 4.320 -0.022 0.000 0.218 65 A C 2.028 179.622 177.584 0.015 0.000 1.175 65 A CA 0.871 52.875 52.037 -0.054 0.000 0.628 65 A CB -0.678 18.311 19.000 -0.019 0.000 0.814 65 A HN 0.371 nan 8.150 nan 0.000 0.444 66 L N -0.863 120.421 121.223 0.102 0.000 2.083 66 L HA -0.185 4.142 4.340 -0.022 0.000 0.209 66 L C 2.783 179.725 176.870 0.121 0.000 1.083 66 L CA 1.882 56.812 54.840 0.149 0.000 0.752 66 L CB -0.359 41.764 42.059 0.107 0.000 0.899 66 L HN 0.520 nan 8.230 nan 0.000 0.433 67 R N -0.794 119.764 120.500 0.096 0.000 2.092 67 R HA -0.236 4.091 4.340 -0.022 0.000 0.231 67 R C 2.329 178.697 176.300 0.113 0.000 1.119 67 R CA 1.639 57.795 56.100 0.094 0.000 0.970 67 R CB -0.381 29.976 30.300 0.095 0.000 0.864 67 R HN 0.325 nan 8.270 nan 0.000 0.440 68 F N 0.728 120.647 119.950 -0.053 0.000 2.113 68 F HA -0.175 4.339 4.527 -0.022 0.000 0.297 68 F C 1.762 177.547 175.800 -0.025 0.000 1.103 68 F CA 2.038 59.998 58.000 -0.067 0.000 1.248 68 F CB -0.297 38.522 39.000 -0.301 0.000 0.999 68 F HN 0.134 nan 8.300 nan 0.000 0.475 69 H N -0.896 118.273 119.070 0.166 0.000 2.387 69 H HA -0.063 4.480 4.556 -0.022 0.000 0.299 69 H C 2.228 177.524 175.328 -0.053 0.000 1.090 69 H CA 1.310 57.376 56.048 0.031 0.000 1.332 69 H CB -0.114 29.735 29.762 0.146 0.000 1.386 69 H HN 0.097 nan 8.280 nan 0.000 0.516 70 R N 0.502 121.054 120.500 0.087 0.000 2.075 70 R HA -0.080 4.247 4.340 -0.022 0.000 0.232 70 R C 1.877 178.159 176.300 -0.030 0.000 1.126 70 R CA 1.246 57.367 56.100 0.034 0.000 0.963 70 R CB -0.013 30.312 30.300 0.042 0.000 0.858 70 R HN 0.312 nan 8.270 nan 0.000 0.435 71 N N 0.013 118.672 118.700 -0.068 0.000 2.135 71 N HA -0.124 4.602 4.740 -0.022 0.000 0.186 71 N C 1.513 176.907 175.510 -0.193 0.000 1.027 71 N CA 0.822 53.793 53.050 -0.132 0.000 0.849 71 N CB -0.330 38.083 38.487 -0.123 0.000 1.002 71 N HN 0.075 nan 8.380 nan 0.000 0.425 72 L N 1.387 122.461 121.223 -0.248 0.000 2.042 72 L HA -0.157 4.169 4.340 -0.022 0.000 0.210 72 L C 2.027 178.837 176.870 -0.101 0.000 1.076 72 L CA 1.669 56.373 54.840 -0.227 0.000 0.749 72 L CB -0.361 41.428 42.059 -0.450 0.000 0.893 72 L HN 0.005 nan 8.230 nan 0.000 0.432 73 K N 0.142 120.504 120.400 -0.063 0.000 2.211 73 K HA -0.139 4.168 4.320 -0.022 0.000 0.204 73 K C 0.775 177.358 176.600 -0.029 0.000 1.047 73 K CA 1.109 57.384 56.287 -0.021 0.000 0.935 73 K CB -0.070 32.430 32.500 0.001 0.000 0.728 73 K HN 0.288 nan 8.250 nan 0.000 0.452 77 S N 2.708 118.423 115.700 0.025 0.000 2.585 77 S HA 0.624 5.080 4.470 -0.022 0.000 0.277 77 S C -2.053 172.582 174.600 0.058 0.000 1.241 77 S CA -1.114 57.108 58.200 0.037 0.000 1.041 77 S CB 1.749 64.969 63.200 0.034 0.000 0.987 77 S HN 0.050 nan 8.310 nan 0.000 0.512 78 P HA -0.025 nan 4.420 nan 0.000 0.216 78 P C 1.586 178.963 177.300 0.129 0.000 1.153 78 P CA 0.407 63.562 63.100 0.092 0.000 0.848 78 P CB -0.006 31.737 31.700 0.071 0.000 0.787 79 L N -0.137 121.140 121.223 0.091 0.000 2.201 79 L HA -0.105 4.221 4.340 -0.022 0.000 0.212 79 L C 2.209 179.179 176.870 0.166 0.000 1.105 79 L CA 1.764 56.666 54.840 0.103 0.000 0.775 79 L CB -0.847 41.228 42.059 0.026 0.000 0.913 79 L HN -0.079 nan 8.230 nan 0.000 0.440 80 E N -0.381 119.891 120.200 0.119 0.000 2.072 80 E HA -0.216 4.120 4.350 -0.022 0.000 0.191 80 E C 1.956 178.646 176.600 0.149 0.000 0.985 80 E CA 1.033 57.495 56.400 0.103 0.000 0.801 80 E CB 0.090 29.819 29.700 0.048 0.000 0.750 80 E HN 0.550 nan 8.360 nan 0.000 0.452 81 K N -0.203 120.297 120.400 0.167 0.000 2.097 81 K HA -0.178 4.129 4.320 -0.022 0.000 0.205 81 K C 2.165 178.927 176.600 0.270 0.000 1.050 81 K CA 1.141 57.558 56.287 0.218 0.000 0.938 81 K CB -0.384 32.224 32.500 0.179 0.000 0.718 81 K HN 0.243 nan 8.250 nan 0.000 0.442 82 Y N 1.933 122.316 120.300 0.137 0.000 2.145 82 Y HA -0.215 4.322 4.550 -0.022 0.000 0.286 82 Y C 2.017 177.993 175.900 0.126 0.000 1.145 82 Y CA 1.377 59.555 58.100 0.129 0.000 1.148 82 Y CB -0.229 38.290 38.460 0.099 0.000 0.981 82 Y HN -0.103 nan 8.280 nan 0.000 0.507 83 I N -0.793 119.957 120.570 0.299 0.000 2.226 83 I HA -0.324 3.832 4.170 -0.022 0.000 0.245 83 I C 2.192 178.382 176.117 0.121 0.000 1.100 83 I CA 1.424 62.826 61.300 0.169 0.000 1.374 83 I CB -0.575 37.529 38.000 0.173 0.000 1.057 83 I HN 0.336 nan 8.210 nan 0.000 0.413 84 Y N 2.260 122.571 120.300 0.019 0.000 2.036 84 Y HA -0.183 4.354 4.550 -0.022 0.000 0.273 84 Y C 1.545 177.478 175.900 0.055 0.000 1.135 84 Y CA 1.000 59.116 58.100 0.028 0.000 1.106 84 Y CB -0.820 37.664 38.460 0.039 0.000 0.976 84 Y HN 0.149 nan 8.280 nan 0.000 0.483 88 I N 1.881 122.303 120.570 -0.247 0.000 2.286 88 I HA -0.199 3.958 4.170 -0.022 0.000 0.248 88 I C 2.777 178.680 176.117 -0.356 0.000 1.115 88 I CA 1.992 63.162 61.300 -0.218 0.000 1.392 88 I CB -0.099 37.809 38.000 -0.153 0.000 1.065 88 I HN 0.426 nan 8.210 nan 0.000 0.418 89 Q N 1.282 120.606 119.800 -0.794 0.000 2.291 89 Q HA -0.194 4.133 4.340 -0.022 0.000 0.206 89 Q C 1.321 177.037 176.000 -0.475 0.000 0.976 89 Q CA 1.352 56.544 55.803 -1.018 0.000 0.875 89 Q CB 0.026 27.657 28.738 -1.846 0.000 0.927 89 Q HN 0.441 nan 8.270 nan 0.000 0.450 90 E N -0.163 119.822 120.200 -0.359 0.000 2.463 90 E HA 0.097 4.434 4.350 -0.022 0.000 0.193 90 E C 0.961 177.474 176.600 -0.145 0.000 1.041 90 E CA 0.023 56.290 56.400 -0.222 0.000 0.879 90 E CB 0.520 30.093 29.700 -0.212 0.000 0.997 90 E HN 0.393 nan 8.360 nan 0.000 0.478 91 R N 0.080 120.499 120.500 -0.134 0.000 2.306 91 R HA 0.126 4.453 4.340 -0.022 0.000 0.183 91 R C 0.153 176.437 176.300 -0.026 0.000 0.937 91 R CA 0.196 56.258 56.100 -0.064 0.000 1.118 91 R CB 0.581 30.853 30.300 -0.046 0.000 1.224 91 R HN -0.097 nan 8.270 nan 0.000 0.597 92 N N 1.144 119.827 118.700 -0.029 0.000 2.685 92 N HA 0.030 4.757 4.740 -0.022 0.000 0.252 92 N C -0.264 175.284 175.510 0.063 0.000 1.261 92 N CA 0.025 53.097 53.050 0.037 0.000 0.768 92 N CB 1.232 39.758 38.487 0.065 0.000 1.304 92 N HN 0.093 nan 8.380 nan 0.000 0.536 93 E N 1.392 121.640 120.200 0.080 0.000 2.086 93 E HA -0.292 4.045 4.350 -0.022 0.000 0.205 93 E C 0.838 177.642 176.600 0.340 0.000 1.027 93 E CA 1.599 58.101 56.400 0.171 0.000 0.830 93 E CB 0.325 30.150 29.700 0.207 0.000 0.751 93 E HN 0.340 nan 8.360 nan 0.000 0.456 94 K N 0.183 120.789 120.400 0.345 0.000 2.074 94 K HA -0.185 4.122 4.320 -0.022 0.000 0.209 94 K C 1.963 178.617 176.600 0.090 0.000 1.048 94 K CA 1.022 57.490 56.287 0.302 0.000 0.926 94 K CB -0.384 32.224 32.500 0.181 0.000 0.713 94 K HN 0.102 nan 8.250 nan 0.000 0.444 95 L N -0.079 121.168 121.223 0.040 0.000 2.156 95 L HA 0.008 4.335 4.340 -0.022 0.000 0.208 95 L C 1.845 178.648 176.870 -0.112 0.000 1.095 95 L CA 1.377 56.171 54.840 -0.077 0.000 0.770 95 L CB -0.719 41.322 42.059 -0.031 0.000 0.914 95 L HN 0.209 nan 8.230 nan 0.000 0.439 96 F N -0.161 119.646 119.950 -0.238 0.000 2.069 96 F HA -0.296 4.218 4.527 -0.022 0.000 0.298 96 F C 2.023 177.572 175.800 -0.419 0.000 1.113 96 F CA 1.940 59.690 58.000 -0.416 0.000 1.214 96 F CB -0.786 37.911 39.000 -0.505 0.000 0.978 96 F HN 0.177 nan 8.300 nan 0.000 0.474 97 Y N -0.441 119.724 120.300 -0.226 0.000 2.457 97 Y HA -0.081 4.456 4.550 -0.021 0.000 0.292 97 Y C 2.470 178.239 175.900 -0.218 0.000 1.125 97 Y CA 0.892 58.822 58.100 -0.282 0.000 1.254 97 Y CB -0.366 38.123 38.460 0.049 0.000 1.012 97 Y HN 0.039 nan 8.280 nan 0.000 0.555 98 R N 0.544 121.000 120.500 -0.074 0.000 2.090 98 R HA -0.086 4.241 4.340 -0.022 0.000 0.228 98 R C 1.697 177.883 176.300 -0.191 0.000 1.110 98 R CA 1.366 57.390 56.100 -0.127 0.000 0.973 98 R CB -0.842 29.353 30.300 -0.174 0.000 0.869 98 R HN 0.172 nan 8.270 nan 0.000 0.440 99 I N 0.393 120.756 120.570 -0.346 0.000 2.394 99 I HA -0.126 4.031 4.170 -0.022 0.000 0.251 99 I C 1.537 177.447 176.117 -0.345 0.000 1.136 99 I CA 0.779 61.780 61.300 -0.498 0.000 1.425 99 I CB -0.572 36.789 38.000 -1.064 0.000 1.079 99 I HN 0.201 nan 8.210 nan 0.000 0.425 100 L N -0.136 120.860 121.223 -0.379 0.000 1.993 100 L HA -0.180 4.147 4.340 -0.022 0.000 0.206 100 L C 2.572 179.360 176.870 -0.136 0.000 1.074 100 L CA 1.749 56.420 54.840 -0.281 0.000 0.746 100 L CB -1.421 40.421 42.059 -0.361 0.000 0.896 100 L HN 0.324 nan 8.230 nan 0.000 0.435 101 Q N -0.433 119.305 119.800 -0.104 0.000 2.182 101 Q HA -0.324 4.003 4.340 -0.022 0.000 0.213 101 Q C 1.624 177.595 176.000 -0.049 0.000 1.000 101 Q CA 2.397 58.163 55.803 -0.061 0.000 0.889 101 Q CB -0.169 28.541 28.738 -0.047 0.000 0.932 101 Q HN 0.459 nan 8.270 nan 0.000 0.415 102 D N 0.178 120.557 120.400 -0.036 0.000 2.228 102 D HA -0.113 4.514 4.640 -0.022 0.000 0.203 102 D C -0.062 176.229 176.300 -0.016 0.000 0.988 102 D CA 1.505 55.506 54.000 0.002 0.000 0.864 102 D CB 0.082 40.948 40.800 0.110 0.000 0.928 102 D HN 0.306 nan 8.370 nan 0.000 0.469 103 D N -1.342 119.049 120.400 -0.014 0.000 3.198 103 D HA -0.041 4.586 4.640 -0.022 0.000 0.237 103 D C 0.493 176.783 176.300 -0.017 0.000 1.468 103 D CA -0.321 53.670 54.000 -0.016 0.000 0.948 103 D CB -0.626 40.168 40.800 -0.011 0.000 1.479 103 D HN -0.070 nan 8.370 nan 0.000 0.611 104 I N 1.608 122.153 120.570 -0.042 0.000 2.454 104 I HA -0.088 4.069 4.170 -0.022 0.000 0.254 104 I C 1.909 178.000 176.117 -0.043 0.000 1.156 104 I CA 1.574 62.838 61.300 -0.059 0.000 1.433 104 I CB 0.094 38.040 38.000 -0.089 0.000 1.082 104 I HN 0.477 nan 8.210 nan 0.000 0.432 105 E N -0.218 119.965 120.200 -0.029 0.000 2.106 105 E HA -0.219 4.118 4.350 -0.022 0.000 0.192 105 E C 2.207 178.816 176.600 0.015 0.000 0.984 105 E CA 1.441 57.834 56.400 -0.013 0.000 0.806 105 E CB -0.143 29.555 29.700 -0.003 0.000 0.750 105 E HN 0.626 nan 8.360 nan 0.000 0.458 106 S N 0.055 115.769 115.700 0.024 0.000 2.446 106 S HA 0.055 4.511 4.470 -0.022 0.000 0.225 106 S C 1.275 175.914 174.600 0.065 0.000 1.016 106 S CA -0.108 58.119 58.200 0.045 0.000 0.943 106 S CB -0.251 62.976 63.200 0.046 0.000 0.786 106 S HN 0.136 nan 8.310 nan 0.000 0.508 110 I N 0.593 121.252 120.570 0.149 0.000 2.494 110 I HA -0.028 4.129 4.170 -0.022 0.000 0.250 110 I C 2.189 178.494 176.117 0.313 0.000 1.112 110 I CA 1.403 62.825 61.300 0.203 0.000 1.438 110 I CB -0.680 37.438 38.000 0.197 0.000 1.111 110 I HN -0.054 nan 8.210 nan 0.000 0.431 111 V N -2.292 117.781 119.914 0.265 0.000 2.878 111 V HA -0.025 4.082 4.120 -0.022 0.000 0.250 111 V C 1.603 177.916 176.094 0.365 0.000 1.075 111 V CA 0.660 63.141 62.300 0.301 0.000 1.096 111 V CB -0.617 31.305 31.823 0.165 0.000 0.724 111 V HN 0.260 nan 8.190 nan 0.000 0.467 112 Y N 1.074 121.452 120.300 0.129 0.000 3.263 112 Y HA 0.594 5.131 4.550 -0.022 0.000 0.347 112 Y C 1.060 176.995 175.900 0.059 0.000 1.338 112 Y CA -0.377 57.780 58.100 0.095 0.000 0.884 112 Y CB 0.695 39.197 38.460 0.070 0.000 1.199 112 Y HN 0.031 nan 8.280 nan 0.000 0.852 113 T N 3.602 118.007 114.554 -0.249 0.000 2.897 113 T HA 0.255 4.592 4.350 -0.022 0.000 0.294 113 T C -1.976 172.677 174.700 -0.079 0.000 1.004 113 T CA -1.708 60.237 62.100 -0.260 0.000 1.106 113 T CB 0.855 69.473 68.868 -0.416 0.000 0.949 113 T HN 0.442 nan 8.240 nan 0.000 0.520 114 P HA 0.141 nan 4.420 nan 0.000 0.245 114 P C 1.201 178.452 177.300 -0.083 0.000 1.199 114 P CA 0.295 63.330 63.100 -0.109 0.000 0.807 114 P CB 0.153 31.790 31.700 -0.105 0.000 1.002 115 T N 0.096 114.628 114.554 -0.037 0.000 3.025 115 T HA -0.065 4.272 4.350 -0.022 0.000 0.270 115 T C 1.667 176.297 174.700 -0.116 0.000 1.126 115 T CA 0.742 62.817 62.100 -0.041 0.000 1.105 115 T CB -0.651 68.239 68.868 0.037 0.000 0.884 115 T HN -0.075 nan 8.240 nan 0.000 0.522 116 V N 1.084 120.955 119.914 -0.072 0.000 2.719 116 V HA 0.109 4.216 4.120 -0.022 0.000 0.252 116 V C 2.397 178.398 176.094 -0.155 0.000 1.065 116 V CA 1.811 64.054 62.300 -0.094 0.000 1.086 116 V CB -0.693 31.154 31.823 0.041 0.000 0.700 116 V HN 0.518 nan 8.190 nan 0.000 0.467 117 G N 0.065 108.782 108.800 -0.139 0.000 2.402 117 G HA2 -0.229 3.718 3.960 -0.022 0.000 0.216 117 G HA3 -0.229 3.718 3.960 -0.022 0.000 0.216 117 G C 1.485 176.314 174.900 -0.118 0.000 1.162 117 G CA 1.054 46.079 45.100 -0.126 0.000 0.777 117 G HN 0.513 nan 8.290 nan 0.000 0.539 118 L N 1.484 122.633 121.223 -0.124 0.000 2.042 118 L HA 0.082 4.409 4.340 -0.022 0.000 0.210 118 L C 2.927 179.714 176.870 -0.140 0.000 1.076 118 L CA 2.373 57.146 54.840 -0.111 0.000 0.749 118 L CB -0.681 41.317 42.059 -0.101 0.000 0.893 118 L HN 0.216 nan 8.230 nan 0.000 0.432 119 A N -1.446 121.223 122.820 -0.251 0.000 1.898 119 A HA -0.208 4.099 4.320 -0.022 0.000 0.216 119 A C 2.416 179.957 177.584 -0.071 0.000 1.181 119 A CA 1.606 53.467 52.037 -0.293 0.000 0.620 119 A CB -1.504 16.986 19.000 -0.850 0.000 0.819 119 A HN 0.627 nan 8.150 nan 0.000 0.442 120 C N 0.194 119.419 119.300 -0.125 0.000 2.425 120 C HA -0.087 4.360 4.460 -0.022 0.000 0.277 120 C C 3.327 178.329 174.990 0.020 0.000 1.280 120 C CA 1.583 60.504 59.018 -0.163 0.000 1.744 120 C CB -1.087 26.537 27.740 -0.194 0.000 1.989 120 C HN 0.784 nan 8.230 nan 0.000 0.491 121 S N -0.423 115.293 115.700 0.027 0.000 2.507 121 S HA -0.089 4.368 4.470 -0.022 0.000 0.235 121 S C 1.097 175.789 174.600 0.152 0.000 0.988 121 S CA 0.969 59.230 58.200 0.101 0.000 0.944 121 S CB -0.441 62.767 63.200 0.013 0.000 0.762 121 S HN 0.832 nan 8.310 nan 0.000 0.526 122 Q N -1.189 118.647 119.800 0.060 0.000 2.084 122 Q HA 0.281 4.608 4.340 -0.022 0.000 0.230 122 Q C -0.035 175.923 176.000 -0.071 0.000 0.806 122 Q CA -0.415 55.350 55.803 -0.064 0.000 1.083 122 Q CB 0.057 28.722 28.738 -0.122 0.000 1.208 122 Q HN 0.391 nan 8.270 nan 0.000 0.462 123 Y N 1.405 121.479 120.300 -0.377 0.000 2.139 123 Y HA -0.223 4.314 4.550 -0.022 0.000 0.282 123 Y C 2.277 177.900 175.900 -0.463 0.000 1.179 123 Y CA 2.204 60.038 58.100 -0.442 0.000 1.161 123 Y CB -0.378 37.773 38.460 -0.515 0.000 0.970 123 Y HN 0.313 nan 8.280 nan 0.000 0.511 124 G N -2.700 105.653 108.800 -0.744 0.000 2.534 124 G HA2 -0.201 3.746 3.960 -0.022 0.000 0.217 124 G HA3 -0.201 3.746 3.960 -0.022 0.000 0.217 124 G C 1.162 176.016 174.900 -0.076 0.000 1.128 124 G CA 0.780 45.716 45.100 -0.273 0.000 0.784 124 G HN 0.420 nan 8.290 nan 0.000 0.542 125 H N 0.228 119.168 119.070 -0.217 0.000 2.431 125 H HA 0.124 4.666 4.556 -0.022 0.000 0.295 125 H C 2.437 177.641 175.328 -0.206 0.000 1.038 125 H CA 0.790 56.676 56.048 -0.270 0.000 1.360 125 H CB -0.061 29.666 29.762 -0.059 0.000 1.433 125 H HN 0.523 nan 8.280 nan 0.000 0.536 126 I N -2.727 117.848 120.570 0.008 0.000 3.883 126 I HA 0.138 4.295 4.170 -0.022 0.000 0.326 126 I C 0.125 176.198 176.117 -0.073 0.000 1.283 126 I CA -0.299 60.989 61.300 -0.021 0.000 1.161 126 I CB -0.335 37.676 38.000 0.018 0.000 1.012 126 I HN -0.138 nan 8.210 nan 0.000 0.421 127 F N 3.285 123.086 119.950 -0.249 0.000 2.608 127 F HA 0.138 4.652 4.527 -0.022 0.000 0.380 127 F C 1.162 176.847 175.800 -0.192 0.000 1.083 127 F CA 0.627 58.461 58.000 -0.276 0.000 1.266 127 F CB 0.455 39.278 39.000 -0.294 0.000 1.076 127 F HN 0.046 nan 8.300 nan 0.000 0.574 128 R N 3.602 123.527 120.500 -0.958 0.000 2.977 128 R HA 0.309 4.636 4.340 -0.022 0.000 0.161 128 R C -0.168 175.597 176.300 -0.891 0.000 0.805 128 R CA -0.484 55.231 56.100 -0.641 0.000 1.044 128 R CB 0.537 30.620 30.300 -0.361 0.000 1.433 128 R HN 0.467 nan 8.270 nan 0.000 0.570 129 R N 1.433 121.365 120.500 -0.947 0.000 2.744 129 R HA 0.429 4.755 4.340 -0.022 0.000 0.279 129 R C -2.625 173.323 176.300 -0.586 0.000 0.977 129 R CA -1.792 53.931 56.100 -0.629 0.000 0.906 129 R CB 2.303 32.416 30.300 -0.312 0.000 1.197 129 R HN 0.027 nan 8.270 nan 0.000 0.463 130 P HA 0.342 nan 4.420 nan 0.000 0.278 130 P C -1.332 176.052 177.300 0.139 0.000 1.266 130 P CA -0.565 62.650 63.100 0.193 0.000 0.807 130 P CB 0.989 32.946 31.700 0.428 0.000 1.094 131 K N -0.515 120.022 120.400 0.229 0.000 2.546 131 K HA 0.600 4.907 4.320 -0.022 0.000 0.264 131 K C -0.312 176.313 176.600 0.041 0.000 0.937 131 K CA -0.643 55.722 56.287 0.131 0.000 0.833 131 K CB 2.066 34.605 32.500 0.064 0.000 1.378 131 K HN 0.884 nan 8.250 nan 0.000 0.432 132 G N 1.128 109.972 108.800 0.074 0.000 2.796 132 G HA2 -0.231 3.716 3.960 -0.022 0.000 0.226 132 G HA3 -0.231 3.716 3.960 -0.022 0.000 0.226 132 G C -1.037 173.714 174.900 -0.247 0.000 1.381 132 G CA -0.844 44.136 45.100 -0.200 0.000 0.867 132 G HN 0.394 nan 8.290 nan 0.000 0.552 133 L N -0.672 120.264 121.223 -0.478 0.000 2.344 133 L HA 0.778 5.105 4.340 -0.022 0.000 0.272 133 L C -0.438 176.145 176.870 -0.478 0.000 1.035 133 L CA -0.664 53.999 54.840 -0.295 0.000 0.807 133 L CB 1.415 43.309 42.059 -0.275 0.000 1.237 133 L HN 0.497 nan 8.230 nan 0.000 0.442 134 F N 3.526 123.460 119.950 -0.027 0.000 2.496 134 F HA 0.450 4.964 4.527 -0.021 0.000 0.341 134 F C -0.022 175.739 175.800 -0.065 0.000 1.134 134 F CA -0.367 57.598 58.000 -0.058 0.000 0.968 134 F CB 1.311 40.294 39.000 -0.028 0.000 1.205 134 F HN 0.138 nan 8.300 nan 0.000 0.436 135 I N 3.279 123.866 120.570 0.029 0.000 2.355 135 I HA 0.359 4.516 4.170 -0.022 0.000 0.288 135 I C -0.096 176.019 176.117 -0.003 0.000 0.999 135 I CA -0.477 60.817 61.300 -0.009 0.000 1.163 135 I CB 1.567 39.499 38.000 -0.114 0.000 1.316 135 I HN 0.545 nan 8.210 nan 0.000 0.454 136 S N 5.449 121.168 115.700 0.032 0.000 2.638 136 S HA 0.457 4.914 4.470 -0.022 0.000 0.298 136 S C 0.899 175.527 174.600 0.047 0.000 1.111 136 S CA -0.780 57.440 58.200 0.034 0.000 1.027 136 S CB 2.000 65.219 63.200 0.031 0.000 1.064 136 S HN 0.702 nan 8.310 nan 0.000 0.525 137 I N 1.535 122.142 120.570 0.061 0.000 2.530 137 I HA -0.153 4.003 4.170 -0.022 0.000 0.257 137 I C 1.876 178.042 176.117 0.081 0.000 1.179 137 I CA 1.092 62.439 61.300 0.079 0.000 1.440 137 I CB -0.211 37.854 38.000 0.108 0.000 1.087 137 I HN 0.776 nan 8.210 nan 0.000 0.440 138 S N 0.166 115.910 115.700 0.074 0.000 2.481 138 S HA -0.096 4.360 4.470 -0.022 0.000 0.231 138 S C 1.126 175.790 174.600 0.106 0.000 0.996 138 S CA 0.860 59.107 58.200 0.078 0.000 0.942 138 S CB -0.183 63.051 63.200 0.057 0.000 0.768 138 S HN 0.505 nan 8.310 nan 0.000 0.520 139 D N 1.424 121.890 120.400 0.111 0.000 2.340 139 D HA 0.036 4.663 4.640 -0.022 0.000 0.217 139 D C 0.557 176.977 176.300 0.199 0.000 1.081 139 D CA -0.031 54.073 54.000 0.173 0.000 0.842 139 D CB 0.090 40.960 40.800 0.117 0.000 0.934 139 D HN 0.529 nan 8.370 nan 0.000 0.511 140 R N -0.194 120.378 120.500 0.119 0.000 2.522 140 R HA 0.321 4.648 4.340 -0.022 0.000 0.284 140 R C 1.009 177.265 176.300 -0.074 0.000 1.032 140 R CA 0.774 56.900 56.100 0.043 0.000 1.049 140 R CB 0.290 30.615 30.300 0.042 0.000 0.956 140 R HN -0.039 nan 8.270 nan 0.000 0.422 141 G N 2.025 110.720 108.800 -0.175 0.000 2.218 141 G HA2 -0.222 3.725 3.960 -0.022 0.000 0.216 141 G HA3 -0.222 3.725 3.960 -0.022 0.000 0.216 141 G C 0.218 174.742 174.900 -0.626 0.000 0.994 141 G CA 0.119 44.962 45.100 -0.428 0.000 0.637 141 G HN 0.809 nan 8.290 nan 0.000 0.505 142 H N -0.380 118.706 119.070 0.027 0.000 2.777 142 H HA 0.373 4.915 4.556 -0.022 0.000 0.244 142 H C 1.587 176.932 175.328 0.028 0.000 1.185 142 H CA 0.392 56.455 56.048 0.025 0.000 0.945 142 H CB 0.264 30.041 29.762 0.025 0.000 1.994 142 H HN 0.206 nan 8.280 nan 0.000 0.638 143 V N 0.712 120.682 119.914 0.092 0.000 2.759 143 V HA -0.189 3.918 4.120 -0.022 0.000 0.256 143 V C 2.720 178.856 176.094 0.069 0.000 1.080 143 V CA 1.456 63.808 62.300 0.086 0.000 1.101 143 V CB -0.270 31.599 31.823 0.077 0.000 0.698 143 V HN 0.201 nan 8.190 nan 0.000 0.477 144 R N 1.600 122.128 120.500 0.045 0.000 2.075 144 R HA -0.111 4.216 4.340 -0.022 0.000 0.232 144 R C 2.645 178.966 176.300 0.035 0.000 1.126 144 R CA 2.086 58.196 56.100 0.017 0.000 0.963 144 R CB -1.121 29.179 30.300 0.000 0.000 0.858 144 R HN 0.639 nan 8.270 nan 0.000 0.435 145 S N -0.349 115.391 115.700 0.066 0.000 2.399 145 S HA -0.108 4.349 4.470 -0.022 0.000 0.231 145 S C 2.054 176.698 174.600 0.074 0.000 1.022 145 S CA 1.143 59.383 58.200 0.067 0.000 0.983 145 S CB -0.348 62.902 63.200 0.083 0.000 0.803 145 S HN 0.229 nan 8.310 nan 0.000 0.480 146 I N 1.453 122.076 120.570 0.089 0.000 2.286 146 I HA -0.042 4.114 4.170 -0.022 0.000 0.245 146 I C 2.496 178.683 176.117 0.116 0.000 1.104 146 I CA 0.723 62.084 61.300 0.102 0.000 1.397 146 I CB -0.382 37.680 38.000 0.102 0.000 1.072 146 I HN 0.174 nan 8.210 nan 0.000 0.417 147 V N 0.287 120.253 119.914 0.087 0.000 2.427 147 V HA -0.248 3.858 4.120 -0.022 0.000 0.248 147 V C 1.545 177.695 176.094 0.093 0.000 1.051 147 V CA 1.669 64.017 62.300 0.080 0.000 1.048 147 V CB -0.673 31.149 31.823 -0.002 0.000 0.666 147 V HN 0.371 nan 8.190 nan 0.000 0.456 148 D N 0.138 120.570 120.400 0.053 0.000 2.378 148 D HA -0.047 4.579 4.640 -0.022 0.000 0.227 148 D C 1.466 177.821 176.300 0.092 0.000 1.012 148 D CA 0.434 54.460 54.000 0.044 0.000 0.905 148 D CB -0.222 40.586 40.800 0.013 0.000 0.895 148 D HN 0.378 nan 8.370 nan 0.000 0.532 149 N N -0.543 118.241 118.700 0.140 0.000 2.299 149 N HA -0.040 4.687 4.740 -0.022 0.000 0.187 149 N C -0.035 175.589 175.510 0.189 0.000 1.099 149 N CA -0.137 52.994 53.050 0.135 0.000 0.867 149 N CB 0.184 38.748 38.487 0.128 0.000 0.974 149 N HN 0.310 nan 8.380 nan 0.000 0.477 150 W N 2.876 124.213 121.300 0.062 0.000 2.356 150 W HA 0.112 4.759 4.660 -0.022 0.000 0.311 150 W C -1.655 174.920 176.519 0.094 0.000 1.328 150 W CA -1.490 55.907 57.345 0.088 0.000 1.251 150 W CB 1.002 30.549 29.460 0.144 0.000 1.280 150 W HN 0.085 nan 8.180 nan 0.000 0.524 151 P HA -0.249 nan 4.420 nan 0.000 0.213 151 P C 0.063 177.221 177.300 -0.237 0.000 1.176 151 P CA 1.811 64.657 63.100 -0.423 0.000 0.919 151 P CB 0.012 31.366 31.700 -0.577 0.000 0.791 152 E N 0.750 120.753 120.200 -0.330 0.000 2.414 152 E HA -0.018 4.319 4.350 -0.022 0.000 0.263 152 E C 0.271 177.077 176.600 0.344 0.000 1.000 152 E CA 0.326 56.762 56.400 0.061 0.000 0.914 152 E CB -0.426 29.378 29.700 0.172 0.000 0.948 152 E HN 0.527 nan 8.360 nan 0.000 0.444 153 N N 1.405 120.293 118.700 0.314 0.000 2.275 153 N HA 0.013 4.740 4.740 -0.022 0.000 0.236 153 N C -0.085 175.709 175.510 0.473 0.000 1.154 153 N CA -0.167 53.161 53.050 0.464 0.000 0.866 153 N CB 0.256 38.892 38.487 0.248 0.000 1.093 153 N HN 0.493 nan 8.380 nan 0.000 0.515 154 H N 0.496 119.682 119.070 0.192 0.000 2.825 154 H HA 0.264 4.806 4.556 -0.023 0.000 0.226 154 H C -0.927 174.317 175.328 -0.140 0.000 1.414 154 H CA -0.376 55.720 56.048 0.081 0.000 1.198 154 H CB 0.372 30.177 29.762 0.070 0.000 2.013 154 H HN -0.120 nan 8.280 nan 0.000 0.530 155 V N 1.884 121.507 119.914 -0.485 0.000 2.843 155 V HA 0.012 4.119 4.120 -0.022 0.000 0.305 155 V C 0.930 176.857 176.094 -0.279 0.000 1.065 155 V CA 0.541 62.493 62.300 -0.579 0.000 1.116 155 V CB 1.539 32.603 31.823 -1.265 0.000 0.968 155 V HN 0.643 nan 8.190 nan 0.000 0.487 156 K N 2.053 122.377 120.400 -0.126 0.000 2.511 156 K HA 0.415 4.722 4.320 -0.022 0.000 0.209 156 K C 0.043 176.636 176.600 -0.011 0.000 1.301 156 K CA 0.473 56.747 56.287 -0.021 0.000 0.967 156 K CB 1.564 34.098 32.500 0.056 0.000 1.109 156 K HN 0.694 nan 8.250 nan 0.000 0.561 157 A N 1.529 124.327 122.820 -0.038 0.000 2.381 157 A HA 0.592 4.899 4.320 -0.022 0.000 0.299 157 A C -0.710 176.794 177.584 -0.133 0.000 1.049 157 A CA -0.560 51.486 52.037 0.014 0.000 0.715 157 A CB 1.387 20.526 19.000 0.232 0.000 1.222 157 A HN -0.103 nan 8.150 nan 0.000 0.428 158 V N 1.190 121.018 119.914 -0.143 0.000 2.815 158 V HA 0.788 4.894 4.120 -0.022 0.000 0.314 158 V C -0.403 175.553 176.094 -0.230 0.000 1.064 158 V CA -0.760 61.407 62.300 -0.222 0.000 0.952 158 V CB 1.865 33.569 31.823 -0.198 0.000 1.020 158 V HN 0.689 nan 8.190 nan 0.000 0.439 159 V N 2.837 122.583 119.914 -0.279 0.000 2.524 159 V HA 0.514 4.621 4.120 -0.022 0.000 0.297 159 V C -0.683 175.252 176.094 -0.265 0.000 1.035 159 V CA -0.480 61.654 62.300 -0.276 0.000 0.867 159 V CB 1.899 33.535 31.823 -0.312 0.000 1.004 159 V HN 0.678 nan 8.190 nan 0.000 0.426 160 V N 4.660 124.419 119.914 -0.258 0.000 2.680 160 V HA 0.907 5.013 4.120 -0.022 0.000 0.309 160 V C -0.300 175.778 176.094 -0.026 0.000 1.052 160 V CA 0.216 62.369 62.300 -0.245 0.000 0.908 160 V CB 2.407 34.001 31.823 -0.382 0.000 1.001 160 V HN 0.998 nan 8.190 nan 0.000 0.431 161 T N 2.555 117.001 114.554 -0.179 0.000 2.868 161 T HA 0.442 4.779 4.350 -0.022 0.000 0.306 161 T C -0.401 173.943 174.700 -0.593 0.000 1.224 161 T CA 0.185 62.043 62.100 -0.403 0.000 1.012 161 T CB 1.820 70.520 68.868 -0.281 0.000 1.221 161 T HN 0.924 nan 8.240 nan 0.000 0.499 162 D N 0.261 120.112 120.400 -0.915 0.000 2.441 162 D HA 0.236 4.863 4.640 -0.022 0.000 0.210 162 D C 1.308 177.435 176.300 -0.288 0.000 1.102 162 D CA 0.769 54.467 54.000 -0.503 0.000 0.840 162 D CB -0.248 40.293 40.800 -0.431 0.000 0.990 162 D HN 1.148 nan 8.370 nan 0.000 0.505 163 G N 1.434 110.049 108.800 -0.309 0.000 2.221 163 G HA2 -0.363 3.583 3.960 -0.022 0.000 0.265 163 G HA3 -0.363 3.583 3.960 -0.022 0.000 0.265 163 G C 0.555 175.390 174.900 -0.108 0.000 1.041 163 G CA 0.624 45.627 45.100 -0.161 0.000 0.807 163 G HN 0.528 nan 8.290 nan 0.000 0.502 164 E N -0.732 119.396 120.200 -0.119 0.000 2.364 164 E HA 0.157 4.493 4.350 -0.022 0.000 0.196 164 E C 1.605 178.190 176.600 -0.025 0.000 0.990 164 E CA -0.031 56.339 56.400 -0.050 0.000 0.886 164 E CB 0.154 29.846 29.700 -0.014 0.000 0.866 164 E HN 0.284 nan 8.360 nan 0.000 0.493 165 R N 1.548 122.032 120.500 -0.028 0.000 2.638 165 R HA 0.194 4.520 4.340 -0.022 0.000 0.269 165 R C -0.917 175.367 176.300 -0.026 0.000 1.393 165 R CA -0.387 55.709 56.100 -0.007 0.000 1.531 165 R CB 0.249 30.572 30.300 0.037 0.000 1.327 165 R HN 0.127 nan 8.270 nan 0.000 0.709 166 I N 4.587 125.128 120.570 -0.050 0.000 2.574 166 I HA -0.016 4.141 4.170 -0.022 0.000 0.291 166 I C 1.496 177.577 176.117 -0.061 0.000 1.131 166 I CA 0.664 61.925 61.300 -0.065 0.000 1.352 166 I CB -0.689 37.265 38.000 -0.076 0.000 1.431 166 I HN 0.513 nan 8.210 nan 0.000 0.543 167 L N 4.963 126.150 121.223 -0.060 0.000 7.010 167 L HA -0.275 4.052 4.340 -0.022 0.000 0.053 167 L C 1.258 178.100 176.870 -0.047 0.000 1.604 167 L CA 1.263 56.064 54.840 -0.065 0.000 1.640 167 L CB -1.445 40.559 42.059 -0.092 0.000 2.749 167 L HN 0.708 nan 8.230 nan 0.000 1.088 168 G N -0.836 107.933 108.800 -0.052 0.000 3.814 168 G HA2 0.445 4.391 3.960 -0.022 0.000 0.293 168 G HA3 0.445 4.391 3.960 -0.022 0.000 0.293 168 G C 0.491 175.364 174.900 -0.045 0.000 1.243 168 G CA -0.164 44.910 45.100 -0.043 0.000 1.053 168 G HN 0.213 nan 8.290 nan 0.000 0.562 169 L N -0.191 121.004 121.223 -0.048 0.000 2.515 169 L HA 0.442 4.769 4.340 -0.022 0.000 0.223 169 L C 1.592 178.438 176.870 -0.041 0.000 1.079 169 L CA 1.124 55.936 54.840 -0.046 0.000 0.857 169 L CB -0.262 41.765 42.059 -0.053 0.000 1.050 169 L HN 0.457 nan 8.230 nan 0.000 0.476 170 G N -0.619 108.158 108.800 -0.038 0.000 2.587 170 G HA2 -0.233 3.714 3.960 -0.022 0.000 0.212 170 G HA3 -0.233 3.714 3.960 -0.022 0.000 0.212 170 G C -0.648 174.228 174.900 -0.041 0.000 1.327 170 G CA -0.251 44.828 45.100 -0.035 0.000 0.898 170 G HN 0.081 nan 8.290 nan 0.000 0.551 171 D N 0.710 121.084 120.400 -0.043 0.000 2.363 171 D HA 0.302 4.929 4.640 -0.022 0.000 0.263 171 D C 1.363 177.627 176.300 -0.060 0.000 1.258 171 D CA 0.145 54.114 54.000 -0.050 0.000 0.907 171 D CB 0.350 41.118 40.800 -0.054 0.000 1.107 171 D HN 0.400 nan 8.370 nan 0.000 0.495 172 L N 3.236 124.433 121.223 -0.043 0.000 2.966 172 L HA 0.241 4.567 4.340 -0.022 0.000 0.262 172 L C 1.623 178.522 176.870 0.048 0.000 1.165 172 L CA 0.010 54.838 54.840 -0.021 0.000 0.978 172 L CB 0.002 42.064 42.059 0.005 0.000 1.337 172 L HN 0.656 nan 8.230 nan 0.000 0.563 173 G N 0.946 109.771 108.800 0.043 0.000 2.614 173 G HA2 -0.365 3.582 3.960 -0.022 0.000 0.303 173 G HA3 -0.365 3.582 3.960 -0.022 0.000 0.303 173 G C 0.816 175.815 174.900 0.165 0.000 1.270 173 G CA 0.284 45.475 45.100 0.151 0.000 0.988 173 G HN -0.087 nan 8.290 nan 0.000 0.551 174 V N 0.405 120.442 119.914 0.204 0.000 2.867 174 V HA -0.111 3.996 4.120 -0.022 0.000 0.260 174 V C 2.209 178.452 176.094 0.247 0.000 1.099 174 V CA 2.491 64.860 62.300 0.114 0.000 1.122 174 V CB -0.752 30.994 31.823 -0.129 0.000 0.708 174 V HN 0.520 nan 8.190 nan 0.000 0.490 175 Y N 0.456 120.797 120.300 0.068 0.000 2.632 175 Y HA 0.111 4.647 4.550 -0.022 0.000 0.301 175 Y C 1.754 177.486 175.900 -0.279 0.000 1.172 175 Y CA -0.270 57.836 58.100 0.009 0.000 1.328 175 Y CB -0.063 38.470 38.460 0.122 0.000 1.016 175 Y HN 0.404 nan 8.280 nan 0.000 0.529 179 I N 1.566 122.065 120.570 -0.118 0.000 2.270 179 I HA 0.055 4.211 4.170 -0.022 0.000 0.239 179 I C -0.408 175.677 176.117 -0.053 0.000 1.080 179 I CA 0.926 62.187 61.300 -0.065 0.000 1.383 179 I CB -1.350 36.590 38.000 -0.100 0.000 1.097 179 I HN -0.047 nan 8.210 nan 0.000 0.420 180 P HA -0.076 nan 4.420 nan 0.000 0.217 180 P C 2.231 179.471 177.300 -0.100 0.000 1.150 180 P CA 0.981 63.996 63.100 -0.141 0.000 0.832 180 P CB 0.056 31.638 31.700 -0.197 0.000 0.787 181 V N 0.208 120.096 119.914 -0.044 0.000 2.287 181 V HA -0.205 3.902 4.120 -0.022 0.000 0.248 181 V C 2.569 178.700 176.094 0.060 0.000 1.053 181 V CA 2.663 64.969 62.300 0.010 0.000 1.027 181 V CB -1.726 30.149 31.823 0.087 0.000 0.646 181 V HN 0.181 nan 8.190 nan 0.000 0.447 182 G N -1.110 107.757 108.800 0.111 0.000 2.408 182 G HA2 -0.256 3.691 3.960 -0.022 0.000 0.217 182 G HA3 -0.256 3.691 3.960 -0.022 0.000 0.217 182 G C 1.628 176.641 174.900 0.188 0.000 1.150 182 G CA 0.902 46.114 45.100 0.187 0.000 0.776 182 G HN 0.409 nan 8.290 nan 0.000 0.542 183 K N 0.158 120.628 120.400 0.115 0.000 2.026 183 K HA 0.138 4.445 4.320 -0.022 0.000 0.208 183 K C 2.380 179.058 176.600 0.130 0.000 1.048 183 K CA 0.668 57.016 56.287 0.101 0.000 0.929 183 K CB -0.478 31.932 32.500 -0.151 0.000 0.713 183 K HN 0.279 nan 8.250 nan 0.000 0.439 184 L N 0.002 121.185 121.223 -0.067 0.000 2.456 184 L HA -0.207 4.119 4.340 -0.022 0.000 0.224 184 L C 1.924 178.838 176.870 0.073 0.000 1.148 184 L CA 0.445 55.187 54.840 -0.164 0.000 0.825 184 L CB -0.283 41.641 42.059 -0.226 0.000 0.937 184 L HN 0.325 nan 8.230 nan 0.000 0.450 185 C N -0.577 118.826 119.300 0.172 0.000 2.475 185 C HA -0.046 4.401 4.460 -0.022 0.000 0.279 185 C C 2.605 177.736 174.990 0.236 0.000 1.322 185 C CA 0.060 59.247 59.018 0.283 0.000 1.734 185 C CB -0.482 27.416 27.740 0.262 0.000 2.005 185 C HN 0.446 nan 8.230 nan 0.000 0.495 186 L N -0.682 120.665 121.223 0.206 0.000 2.093 186 L HA -0.156 4.171 4.340 -0.022 0.000 0.208 186 L C 2.485 179.436 176.870 0.136 0.000 1.085 186 L CA 1.574 56.481 54.840 0.111 0.000 0.755 186 L CB -0.873 41.245 42.059 0.097 0.000 0.904 186 L HN 0.278 nan 8.230 nan 0.000 0.435 187 Y N 0.918 121.252 120.300 0.057 0.000 2.151 187 Y HA -0.289 4.248 4.550 -0.021 0.000 0.284 187 Y C 2.834 178.678 175.900 -0.094 0.000 1.166 187 Y CA 1.958 60.063 58.100 0.009 0.000 1.163 187 Y CB -0.846 37.646 38.460 0.052 0.000 0.974 187 Y HN 0.164 nan 8.280 nan 0.000 0.511 188 T N -1.208 113.366 114.554 0.033 0.000 2.939 188 T HA 0.068 4.405 4.350 -0.022 0.000 0.254 188 T C 2.072 176.651 174.700 -0.203 0.000 1.041 188 T CA 0.882 62.844 62.100 -0.231 0.000 1.142 188 T CB -0.416 68.051 68.868 -0.668 0.000 0.874 188 T HN 0.314 nan 8.240 nan 0.000 0.452 189 A N -0.090 122.686 122.820 -0.072 0.000 2.119 189 A HA 0.042 4.348 4.320 -0.022 0.000 0.217 189 A C 2.309 179.852 177.584 -0.068 0.000 1.153 189 A CA 0.763 52.791 52.037 -0.014 0.000 0.692 189 A CB -0.835 18.196 19.000 0.052 0.000 0.799 189 A HN 0.597 nan 8.150 nan 0.000 0.458 190 C N -2.644 116.595 119.300 -0.101 0.000 2.393 190 C HA 0.493 4.939 4.460 -0.022 0.000 0.332 190 C C 2.778 177.687 174.990 -0.136 0.000 1.423 190 C CA 0.585 59.514 59.018 -0.149 0.000 2.097 190 C CB -0.289 27.308 27.740 -0.240 0.000 2.274 190 C HN 0.640 nan 8.230 nan 0.000 0.570 191 A N -0.442 122.294 122.820 -0.140 0.000 2.348 191 A HA 0.490 4.797 4.320 -0.022 0.000 0.224 191 A C 1.556 179.088 177.584 -0.087 0.000 1.227 191 A CA 1.111 53.068 52.037 -0.132 0.000 0.885 191 A CB -0.565 18.320 19.000 -0.191 0.000 0.933 191 A HN 1.257 nan 8.150 nan 0.000 0.506 192 G N -0.319 108.443 108.800 -0.063 0.000 2.160 192 G HA2 -0.233 3.714 3.960 -0.022 0.000 0.251 192 G HA3 -0.233 3.714 3.960 -0.022 0.000 0.251 192 G C 0.077 174.979 174.900 0.002 0.000 1.008 192 G CA 0.371 45.472 45.100 0.002 0.000 0.724 192 G HN 0.406 nan 8.290 nan 0.000 0.514 193 I N 0.047 120.579 120.570 -0.063 0.000 2.836 193 I HA 0.252 4.409 4.170 -0.022 0.000 0.285 193 I C 1.429 177.435 176.117 -0.185 0.000 1.174 193 I CA -0.205 61.061 61.300 -0.057 0.000 1.405 193 I CB 0.472 38.487 38.000 0.025 0.000 1.385 193 I HN 0.121 nan 8.210 nan 0.000 0.594 194 R N 6.442 126.839 120.500 -0.171 0.000 2.370 194 R HA 0.092 4.419 4.340 -0.022 0.000 0.309 194 R C -1.586 174.469 176.300 -0.409 0.000 1.059 194 R CA -1.068 54.810 56.100 -0.369 0.000 0.981 194 R CB 0.215 30.432 30.300 -0.137 0.000 0.972 194 R HN 0.385 nan 8.270 nan 0.000 0.437 195 P HA -0.245 nan 4.420 nan 0.000 0.215 195 P C 0.448 177.650 177.300 -0.164 0.000 1.163 195 P CA 1.455 64.314 63.100 -0.402 0.000 0.894 195 P CB 0.131 31.546 31.700 -0.476 0.000 0.791 196 D N -1.716 118.604 120.400 -0.133 0.000 2.392 196 D HA -0.121 4.506 4.640 -0.022 0.000 0.228 196 D C 1.534 177.837 176.300 0.005 0.000 1.003 196 D CA 0.705 54.696 54.000 -0.016 0.000 0.917 196 D CB -0.624 40.175 40.800 -0.002 0.000 0.890 196 D HN 0.065 nan 8.370 nan 0.000 0.532 197 R N -0.812 119.658 120.500 -0.051 0.000 2.362 197 R HA 0.287 4.613 4.340 -0.022 0.000 0.227 197 R C -0.480 175.775 176.300 -0.076 0.000 0.905 197 R CA -0.088 55.985 56.100 -0.044 0.000 1.067 197 R CB 0.014 30.293 30.300 -0.036 0.000 1.078 197 R HN 0.141 nan 8.270 nan 0.000 0.516 198 C N 0.330 119.584 119.300 -0.075 0.000 2.376 198 C HA 0.669 5.116 4.460 -0.022 0.000 0.335 198 C C -0.893 174.002 174.990 -0.159 0.000 1.229 198 C CA -1.161 57.781 59.018 -0.128 0.000 1.867 198 C CB 1.012 28.674 27.740 -0.131 0.000 2.319 198 C HN 0.290 nan 8.230 nan 0.000 0.515 199 L N 5.485 126.529 121.223 -0.299 0.000 2.491 199 L HA 0.598 4.925 4.340 -0.022 0.000 0.267 199 L C -2.838 173.760 176.870 -0.454 0.000 0.971 199 L CA -1.608 52.936 54.840 -0.493 0.000 0.857 199 L CB 1.594 43.205 42.059 -0.747 0.000 1.226 199 L HN 0.399 nan 8.230 nan 0.000 0.408 200 P HA 0.542 nan 4.420 nan 0.000 0.282 200 P C -1.347 175.695 177.300 -0.430 0.000 1.249 200 P CA -0.373 62.514 63.100 -0.355 0.000 0.806 200 P CB 1.817 33.362 31.700 -0.258 0.000 0.984 201 V N 1.705 121.383 119.914 -0.392 0.000 2.925 201 V HA 0.480 4.586 4.120 -0.022 0.000 0.311 201 V C -0.635 175.203 176.094 -0.426 0.000 1.104 201 V CA -0.531 61.503 62.300 -0.442 0.000 0.954 201 V CB 2.517 34.085 31.823 -0.425 0.000 1.022 201 V HN 0.695 nan 8.190 nan 0.000 0.427 202 C N 5.283 124.323 119.300 -0.434 0.000 2.431 202 C HA 0.675 5.121 4.460 -0.022 0.000 0.321 202 C C -0.746 174.093 174.990 -0.252 0.000 1.202 202 C CA -0.438 58.393 59.018 -0.311 0.000 1.398 202 C CB 0.276 27.894 27.740 -0.203 0.000 2.047 202 C HN 0.710 nan 8.230 nan 0.000 0.465 203 I N 4.893 125.305 120.570 -0.263 0.000 2.304 203 I HA 0.268 4.425 4.170 -0.022 0.000 0.291 203 I C -0.023 176.051 176.117 -0.071 0.000 1.018 203 I CA 0.273 61.451 61.300 -0.203 0.000 1.260 203 I CB 1.073 38.929 38.000 -0.239 0.000 1.390 203 I HN 0.699 nan 8.210 nan 0.000 0.475 204 D N 6.488 126.881 120.400 -0.010 0.000 2.454 204 D HA 0.349 4.976 4.640 -0.022 0.000 0.225 204 D C 0.537 176.877 176.300 0.066 0.000 1.081 204 D CA -0.402 53.620 54.000 0.036 0.000 0.864 204 D CB 1.032 41.852 40.800 0.032 0.000 1.040 204 D HN 0.311 nan 8.370 nan 0.000 0.517 205 V N 1.691 121.670 119.914 0.108 0.000 3.319 205 V HA 0.716 4.823 4.120 -0.022 0.000 0.317 205 V C 1.000 177.163 176.094 0.115 0.000 1.411 205 V CA 0.073 62.462 62.300 0.148 0.000 1.112 205 V CB -0.503 31.494 31.823 0.289 0.000 1.031 205 V HN 0.715 nan 8.190 nan 0.000 0.448 206 G N -0.429 108.430 108.800 0.097 0.000 2.408 206 G HA2 0.259 4.206 3.960 -0.022 0.000 0.682 206 G HA3 0.259 4.206 3.960 -0.022 0.000 0.682 206 G C -0.626 174.311 174.900 0.061 0.000 1.303 206 G CA -0.068 45.081 45.100 0.083 0.000 0.966 206 G HN 0.701 nan 8.290 nan 0.000 0.560 207 T N -1.254 113.308 114.554 0.012 0.000 2.923 207 T HA 0.598 4.935 4.350 -0.022 0.000 0.311 207 T C -0.511 174.144 174.700 -0.074 0.000 1.183 207 T CA 0.137 62.208 62.100 -0.048 0.000 1.020 207 T CB 1.828 70.610 68.868 -0.143 0.000 1.165 207 T HN 0.398 nan 8.240 nan 0.000 0.482 208 D N 1.439 121.795 120.400 -0.074 0.000 2.379 208 D HA 0.137 4.764 4.640 -0.022 0.000 0.208 208 D C 0.562 176.810 176.300 -0.087 0.000 1.065 208 D CA 0.043 54.002 54.000 -0.067 0.000 0.848 208 D CB 0.196 40.967 40.800 -0.048 0.000 0.949 208 D HN 0.452 nan 8.370 nan 0.000 0.509 209 N N 1.694 120.321 118.700 -0.122 0.000 2.412 209 N HA -0.045 4.682 4.740 -0.022 0.000 0.279 209 N C 1.081 176.501 175.510 -0.149 0.000 1.287 209 N CA -0.003 52.965 53.050 -0.136 0.000 0.948 209 N CB 0.346 38.729 38.487 -0.175 0.000 1.255 209 N HN 0.031 nan 8.380 nan 0.000 0.485 210 I N 3.515 124.024 120.570 -0.102 0.000 2.185 210 I HA -0.332 3.824 4.170 -0.022 0.000 0.246 210 I C 2.303 178.362 176.117 -0.097 0.000 1.088 210 I CA 1.691 62.939 61.300 -0.087 0.000 1.347 210 I CB -0.478 37.486 38.000 -0.060 0.000 1.041 210 I HN 0.564 nan 8.210 nan 0.000 0.415 211 A N 0.749 123.510 122.820 -0.099 0.000 1.877 211 A HA -0.105 4.201 4.320 -0.022 0.000 0.216 211 A C 2.359 179.869 177.584 -0.123 0.000 1.186 211 A CA 1.474 53.458 52.037 -0.088 0.000 0.620 211 A CB -0.937 18.022 19.000 -0.068 0.000 0.822 211 A HN 0.431 nan 8.150 nan 0.000 0.443 212 L N -0.707 120.378 121.223 -0.231 0.000 2.201 212 L HA -0.109 4.218 4.340 -0.022 0.000 0.212 212 L C 2.319 178.980 176.870 -0.349 0.000 1.105 212 L CA 0.679 55.279 54.840 -0.401 0.000 0.775 212 L CB -0.379 41.228 42.059 -0.754 0.000 0.913 212 L HN 0.382 nan 8.230 nan 0.000 0.440 213 L N 0.195 121.279 121.223 -0.231 0.000 2.376 213 L HA -0.154 4.173 4.340 -0.022 0.000 0.219 213 L C 2.181 179.067 176.870 0.028 0.000 1.133 213 L CA 1.012 55.830 54.840 -0.036 0.000 0.816 213 L CB -0.157 41.868 42.059 -0.057 0.000 0.933 213 L HN 0.320 nan 8.230 nan 0.000 0.449 214 K N -1.262 119.121 120.400 -0.027 0.000 2.455 214 K HA 0.070 4.377 4.320 -0.022 0.000 0.206 214 K C -0.146 176.443 176.600 -0.018 0.000 1.027 214 K CA -0.258 55.996 56.287 -0.055 0.000 1.113 214 K CB 0.338 32.800 32.500 -0.064 0.000 0.850 214 K HN -0.098 nan 8.250 nan 0.000 0.503 215 D N 2.740 123.183 120.400 0.072 0.000 2.317 215 D HA 0.148 4.775 4.640 -0.022 0.000 0.234 215 D C -1.566 174.870 176.300 0.228 0.000 1.112 215 D CA -2.325 51.745 54.000 0.117 0.000 0.840 215 D CB 2.030 42.925 40.800 0.158 0.000 1.078 215 D HN 0.018 nan 8.370 nan 0.000 0.486 216 P HA -0.075 nan 4.420 nan 0.000 0.223 216 P C 1.193 178.612 177.300 0.198 0.000 1.151 216 P CA 0.493 63.614 63.100 0.035 0.000 0.787 216 P CB 0.120 31.680 31.700 -0.234 0.000 0.788 217 F N -1.645 118.460 119.950 0.258 0.000 2.615 217 F HA 0.109 4.622 4.527 -0.022 0.000 0.297 217 F C 1.785 177.803 175.800 0.363 0.000 1.124 217 F CA -1.303 56.846 58.000 0.249 0.000 1.451 217 F CB -1.598 37.559 39.000 0.261 0.000 1.103 217 F HN -0.122 nan 8.300 nan 0.000 0.569 221 L N 0.619 121.785 121.223 -0.094 0.000 2.455 221 L HA 0.262 4.588 4.340 -0.022 0.000 0.272 221 L C -0.014 176.912 176.870 0.094 0.000 1.174 221 L CA -0.163 54.679 54.840 0.003 0.000 0.869 221 L CB -0.180 41.908 42.059 0.049 0.000 1.130 221 L HN 0.489 nan 8.230 nan 0.000 0.474 222 Y N 4.511 124.899 120.300 0.147 0.000 2.568 222 Y HA 0.272 4.809 4.550 -0.022 0.000 0.338 222 Y C 0.605 176.531 175.900 0.042 0.000 1.245 222 Y CA -0.176 57.983 58.100 0.098 0.000 1.667 222 Y CB -0.124 38.376 38.460 0.068 0.000 1.568 222 Y HN 0.609 nan 8.280 nan 0.000 0.471 223 Q N 0.384 120.277 119.800 0.155 0.000 2.647 223 Q HA 0.396 4.722 4.340 -0.022 0.000 0.283 223 Q C -1.564 174.464 176.000 0.047 0.000 0.943 223 Q CA -1.415 54.443 55.803 0.091 0.000 0.813 223 Q CB 1.344 30.134 28.738 0.087 0.000 1.477 223 Q HN 0.078 nan 8.270 nan 0.000 0.393 224 K N 1.345 121.761 120.400 0.026 0.000 2.219 224 K HA 0.266 4.573 4.320 -0.022 0.000 0.258 224 K C -0.269 176.339 176.600 0.015 0.000 1.008 224 K CA -0.397 55.893 56.287 0.004 0.000 0.928 224 K CB 0.424 32.922 32.500 -0.003 0.000 0.983 224 K HN 0.574 nan 8.250 nan 0.000 0.484 225 R N 1.737 122.237 120.500 -0.001 0.000 2.502 225 R HA -0.050 4.277 4.340 -0.022 0.000 0.292 225 R C 0.189 176.489 176.300 -0.000 0.000 0.998 225 R CA -0.100 56.001 56.100 0.001 0.000 1.056 225 R CB 0.016 30.297 30.300 -0.032 0.000 0.939 225 R HN 0.491 nan 8.270 nan 0.000 0.411 226 D N 2.883 123.305 120.400 0.037 0.000 2.317 226 D HA 0.030 4.657 4.640 -0.022 0.000 0.252 226 D C 0.194 176.500 176.300 0.010 0.000 1.174 226 D CA -0.289 53.742 54.000 0.052 0.000 0.866 226 D CB 0.769 41.634 40.800 0.109 0.000 1.127 226 D HN 0.485 nan 8.370 nan 0.000 0.467 227 R N 2.248 122.738 120.500 -0.016 0.000 2.577 227 R HA 0.146 4.473 4.340 -0.022 0.000 0.344 227 R C 0.659 176.987 176.300 0.047 0.000 1.037 227 R CA -0.420 55.639 56.100 -0.068 0.000 1.102 227 R CB -0.009 30.233 30.300 -0.097 0.000 1.313 227 R HN 0.462 nan 8.270 nan 0.000 0.561 228 T N -1.306 113.307 114.554 0.098 0.000 2.689 228 T HA -0.076 4.261 4.350 -0.022 0.000 0.308 228 T C 1.217 176.024 174.700 0.179 0.000 1.021 228 T CA -0.532 61.636 62.100 0.113 0.000 0.973 228 T CB 0.926 69.853 68.868 0.097 0.000 1.113 228 T HN 0.044 nan 8.240 nan 0.000 0.522 229 Q N -0.237 119.655 119.800 0.153 0.000 2.437 229 Q HA -0.142 4.185 4.340 -0.022 0.000 0.210 229 Q C 1.869 177.984 176.000 0.192 0.000 0.972 229 Q CA 1.137 57.046 55.803 0.176 0.000 0.903 229 Q CB -0.240 28.573 28.738 0.125 0.000 0.967 229 Q HN 0.772 nan 8.270 nan 0.000 0.486 230 Q N -0.659 119.249 119.800 0.180 0.000 2.167 230 Q HA -0.176 4.151 4.340 -0.022 0.000 0.202 230 Q C 1.643 177.772 176.000 0.214 0.000 0.970 230 Q CA 1.342 57.243 55.803 0.164 0.000 0.855 230 Q CB -0.163 28.657 28.738 0.138 0.000 0.911 230 Q HN 0.492 nan 8.270 nan 0.000 0.438 231 Y N 2.276 122.660 120.300 0.140 0.000 2.114 231 Y HA -0.250 4.287 4.550 -0.022 0.000 0.284 231 Y C 1.600 177.641 175.900 0.234 0.000 1.143 231 Y CA 1.971 60.178 58.100 0.178 0.000 1.135 231 Y CB -0.147 38.434 38.460 0.201 0.000 0.980 231 Y HN 0.098 nan 8.280 nan 0.000 0.499 232 D N 0.043 120.630 120.400 0.312 0.000 2.104 232 D HA -0.215 4.412 4.640 -0.022 0.000 0.194 232 D C 1.776 178.175 176.300 0.165 0.000 0.994 232 D CA 1.815 55.985 54.000 0.284 0.000 0.830 232 D CB -0.840 40.176 40.800 0.360 0.000 0.959 232 D HN 0.530 nan 8.370 nan 0.000 0.452 233 D N -0.388 120.101 120.400 0.147 0.000 2.158 233 D HA -0.160 4.467 4.640 -0.022 0.000 0.197 233 D C 1.983 178.324 176.300 0.067 0.000 0.995 233 D CA 0.526 54.591 54.000 0.108 0.000 0.846 233 D CB -0.049 40.807 40.800 0.094 0.000 0.941 233 D HN 0.019 nan 8.370 nan 0.000 0.456 234 L N 0.163 121.406 121.223 0.034 0.000 1.994 234 L HA -0.121 4.206 4.340 -0.022 0.000 0.208 234 L C 1.956 178.817 176.870 -0.014 0.000 1.071 234 L CA 1.396 56.236 54.840 -0.000 0.000 0.745 234 L CB -0.526 41.515 42.059 -0.030 0.000 0.892 234 L HN 0.130 nan 8.230 nan 0.000 0.431 235 I N -0.014 120.496 120.570 -0.099 0.000 2.264 235 I HA -0.289 3.868 4.170 -0.022 0.000 0.248 235 I C 2.155 178.272 176.117 -0.001 0.000 1.111 235 I CA 1.337 62.575 61.300 -0.102 0.000 1.382 235 I CB -1.644 36.130 38.000 -0.378 0.000 1.060 235 I HN 0.334 nan 8.210 nan 0.000 0.418 236 D N 0.495 120.943 120.400 0.080 0.000 2.097 236 D HA -0.233 4.394 4.640 -0.022 0.000 0.195 236 D C 2.179 178.501 176.300 0.036 0.000 0.989 236 D CA 1.474 55.552 54.000 0.129 0.000 0.827 236 D CB -0.158 40.748 40.800 0.177 0.000 0.966 236 D HN 0.533 nan 8.370 nan 0.000 0.456 237 E N -0.557 119.666 120.200 0.037 0.000 2.268 237 E HA -0.137 4.200 4.350 -0.022 0.000 0.195 237 E C 0.801 177.402 176.600 0.002 0.000 0.995 237 E CA 0.027 56.437 56.400 0.015 0.000 0.836 237 E CB -0.100 29.614 29.700 0.022 0.000 0.763 237 E HN 0.219 nan 8.360 nan 0.000 0.491 241 A N 2.384 125.093 122.820 -0.186 0.000 1.892 241 A HA -0.121 4.185 4.320 -0.022 0.000 0.218 241 A C 1.984 179.433 177.584 -0.224 0.000 1.188 241 A CA 1.716 53.658 52.037 -0.158 0.000 0.631 241 A CB -0.571 18.372 19.000 -0.095 0.000 0.822 241 A HN 0.352 nan 8.150 nan 0.000 0.447 242 I N 0.652 121.006 120.570 -0.361 0.000 2.099 242 I HA -0.232 3.925 4.170 -0.022 0.000 0.239 242 I C 2.956 178.936 176.117 -0.228 0.000 1.066 242 I CA 2.416 63.514 61.300 -0.336 0.000 1.324 242 I CB -1.710 35.938 38.000 -0.587 0.000 1.037 242 I HN 0.603 nan 8.210 nan 0.000 0.401 243 T N -1.523 112.879 114.554 -0.254 0.000 2.803 243 T HA -0.187 4.150 4.350 -0.022 0.000 0.269 243 T C 1.466 176.114 174.700 -0.086 0.000 1.052 243 T CA 1.642 63.666 62.100 -0.126 0.000 1.136 243 T CB -0.404 68.436 68.868 -0.048 0.000 0.864 243 T HN 0.189 nan 8.240 nan 0.000 0.467 244 D N 1.255 121.589 120.400 -0.111 0.000 2.097 244 D HA 0.007 4.634 4.640 -0.022 0.000 0.197 244 D C 2.297 178.514 176.300 -0.139 0.000 0.984 244 D CA 1.219 55.161 54.000 -0.097 0.000 0.826 244 D CB -0.347 40.400 40.800 -0.088 0.000 0.973 244 D HN 0.485 nan 8.370 nan 0.000 0.460 245 R N -0.457 119.903 120.500 -0.232 0.000 2.062 245 R HA -0.063 4.264 4.340 -0.022 0.000 0.229 245 R C 1.628 177.688 176.300 -0.399 0.000 1.128 245 R CA 1.330 57.197 56.100 -0.388 0.000 0.960 245 R CB -0.484 29.440 30.300 -0.627 0.000 0.855 245 R HN 0.277 nan 8.270 nan 0.000 0.432 246 Y N -0.611 119.638 120.300 -0.085 0.000 2.449 246 Y HA 0.400 4.937 4.550 -0.023 0.000 0.254 246 Y C 0.549 176.384 175.900 -0.109 0.000 1.140 246 Y CA -0.086 57.955 58.100 -0.099 0.000 1.272 246 Y CB 1.285 39.688 38.460 -0.095 0.000 1.114 246 Y HN 0.406 nan 8.280 nan 0.000 0.525 247 G N 0.529 109.340 108.800 0.019 0.000 2.576 247 G HA2 -0.170 3.777 3.960 -0.022 0.000 0.686 247 G HA3 -0.170 3.777 3.960 -0.022 0.000 0.686 247 G C -0.209 174.685 174.900 -0.010 0.000 1.242 247 G CA -0.640 44.457 45.100 -0.005 0.000 0.819 247 G HN 0.169 nan 8.290 nan 0.000 0.655 248 R N 0.226 120.718 120.500 -0.013 0.000 2.189 248 R HA 0.022 4.349 4.340 -0.022 0.000 0.218 248 R C 2.192 178.476 176.300 -0.026 0.000 1.074 248 R CA 1.551 57.651 56.100 0.000 0.000 0.991 248 R CB -0.194 30.100 30.300 -0.011 0.000 0.883 248 R HN 0.681 nan 8.270 nan 0.000 0.457 249 N N -0.709 117.961 118.700 -0.050 0.000 2.313 249 N HA -0.013 4.713 4.740 -0.022 0.000 0.207 249 N C -0.752 174.741 175.510 -0.029 0.000 1.141 249 N CA -0.173 52.836 53.050 -0.069 0.000 0.830 249 N CB 0.399 38.838 38.487 -0.081 0.000 1.008 249 N HN -0.148 nan 8.380 nan 0.000 0.481 250 T N 1.905 116.444 114.554 -0.024 0.000 2.867 250 T HA 0.009 4.346 4.350 -0.022 0.000 0.297 250 T C 0.370 175.059 174.700 -0.019 0.000 0.989 250 T CA -0.266 61.820 62.100 -0.024 0.000 1.159 250 T CB 1.210 70.053 68.868 -0.043 0.000 0.928 250 T HN 0.238 nan 8.240 nan 0.000 0.538 251 L N 4.945 126.183 121.223 0.024 0.000 2.462 251 L HA 0.293 4.620 4.340 -0.022 0.000 0.272 251 L C -0.273 176.622 176.870 0.041 0.000 1.166 251 L CA 0.273 55.167 54.840 0.090 0.000 0.880 251 L CB 0.116 42.278 42.059 0.171 0.000 1.142 251 L HN 0.674 nan 8.230 nan 0.000 0.473 252 I N 5.609 126.209 120.570 0.050 0.000 2.537 252 I HA 0.167 4.324 4.170 -0.022 0.000 0.276 252 I C -0.117 175.964 176.117 -0.060 0.000 1.063 252 I CA -0.404 60.849 61.300 -0.078 0.000 1.144 252 I CB 1.558 39.439 38.000 -0.200 0.000 1.252 252 I HN 0.611 nan 8.210 nan 0.000 0.480 253 Q N 5.936 125.654 119.800 -0.136 0.000 2.307 253 Q HA 0.340 4.667 4.340 -0.022 0.000 0.259 253 Q C -1.397 174.401 176.000 -0.337 0.000 0.998 253 Q CA -0.315 55.233 55.803 -0.425 0.000 0.923 253 Q CB 0.795 29.351 28.738 -0.303 0.000 1.196 253 Q HN 0.406 nan 8.270 nan 0.000 0.416 254 F N 2.922 122.602 119.950 -0.450 0.000 2.412 254 F HA 0.299 4.813 4.527 -0.023 0.000 0.348 254 F C 0.364 176.047 175.800 -0.196 0.000 1.102 254 F CA -0.021 57.807 58.000 -0.287 0.000 1.196 254 F CB 1.396 40.145 39.000 -0.419 0.000 1.144 254 F HN 0.631 nan 8.300 nan 0.000 0.541 255 E N 1.419 121.772 120.200 0.256 0.000 2.331 255 E HA 0.280 4.617 4.350 -0.022 0.000 0.275 255 E C -1.400 175.388 176.600 0.313 0.000 0.895 255 E CA -0.620 55.878 56.400 0.163 0.000 0.753 255 E CB 1.102 30.784 29.700 -0.030 0.000 1.216 255 E HN 0.442 nan 8.360 nan 0.000 0.434 256 D N 2.419 122.929 120.400 0.183 0.000 2.802 256 D HA -0.223 4.404 4.640 -0.022 0.000 0.229 256 D C -0.842 175.529 176.300 0.117 0.000 1.203 256 D CA 1.081 55.149 54.000 0.114 0.000 0.712 256 D CB -0.881 39.911 40.800 -0.014 0.000 0.973 256 D HN 0.204 nan 8.370 nan 0.000 0.407 257 F N 0.045 120.039 119.950 0.072 0.000 2.544 257 F HA 0.634 5.149 4.527 -0.021 0.000 0.378 257 F C 1.801 177.665 175.800 0.106 0.000 1.112 257 F CA -0.322 57.758 58.000 0.132 0.000 1.115 257 F CB 0.446 39.583 39.000 0.228 0.000 1.436 257 F HN -0.024 nan 8.300 nan 0.000 0.496 258 G N 0.484 109.491 108.800 0.345 0.000 2.420 258 G HA2 0.090 4.037 3.960 -0.022 0.000 0.284 258 G HA3 0.090 4.037 3.960 -0.022 0.000 0.284 258 G C 0.685 175.726 174.900 0.235 0.000 1.177 258 G CA -0.394 44.837 45.100 0.219 0.000 0.841 258 G HN 0.613 nan 8.290 nan 0.000 0.527 259 N N 0.542 119.362 118.700 0.200 0.000 2.073 259 N HA -0.299 4.427 4.740 -0.022 0.000 0.199 259 N C 1.804 177.488 175.510 0.289 0.000 1.023 259 N CA 2.246 55.444 53.050 0.246 0.000 0.880 259 N CB -0.368 38.218 38.487 0.165 0.000 1.052 259 N HN 0.790 nan 8.380 nan 0.000 0.449 260 H N 0.332 119.466 119.070 0.105 0.000 2.321 260 H HA -0.015 4.528 4.556 -0.022 0.000 0.300 260 H C 1.548 176.890 175.328 0.023 0.000 1.087 260 H CA 2.602 58.682 56.048 0.054 0.000 1.319 260 H CB -0.404 29.361 29.762 0.006 0.000 1.379 260 H HN 0.450 nan 8.280 nan 0.000 0.501 261 N N 0.514 119.165 118.700 -0.081 0.000 2.270 261 N HA -0.008 4.719 4.740 -0.022 0.000 0.181 261 N C 1.954 177.368 175.510 -0.160 0.000 1.016 261 N CA 0.960 53.852 53.050 -0.263 0.000 0.870 261 N CB -0.305 38.340 38.487 0.264 0.000 0.979 261 N HN 0.478 nan 8.380 nan 0.000 0.431 262 A N 1.112 123.944 122.820 0.020 0.000 1.842 262 A HA -0.144 4.163 4.320 -0.022 0.000 0.217 262 A C 1.794 179.210 177.584 -0.280 0.000 1.206 262 A CA 1.384 53.345 52.037 -0.127 0.000 0.630 262 A CB -1.171 17.778 19.000 -0.085 0.000 0.839 262 A HN 0.214 nan 8.150 nan 0.000 0.447 263 F N -0.453 119.334 119.950 -0.272 0.000 2.102 263 F HA -0.111 4.403 4.527 -0.022 0.000 0.298 263 F C 2.473 178.123 175.800 -0.250 0.000 1.105 263 F CA 1.733 59.542 58.000 -0.318 0.000 1.239 263 F CB -0.600 38.098 39.000 -0.504 0.000 0.991 263 F HN 0.202 nan 8.300 nan 0.000 0.474 264 R N 0.028 120.448 120.500 -0.134 0.000 2.113 264 R HA -0.230 4.096 4.340 -0.022 0.000 0.244 264 R C 2.224 178.313 176.300 -0.353 0.000 1.142 264 R CA 2.156 58.056 56.100 -0.333 0.000 0.953 264 R CB -0.730 29.136 30.300 -0.724 0.000 0.860 264 R HN 0.305 nan 8.270 nan 0.000 0.438 265 F N 0.182 119.960 119.950 -0.286 0.000 2.293 265 F HA -0.086 4.428 4.527 -0.023 0.000 0.297 265 F C 2.336 177.888 175.800 -0.414 0.000 1.089 265 F CA 0.140 57.901 58.000 -0.399 0.000 1.377 265 F CB -0.054 38.669 39.000 -0.461 0.000 1.051 265 F HN 0.086 nan 8.300 nan 0.000 0.511 266 L N 1.201 122.287 121.223 -0.228 0.000 1.955 266 L HA -0.273 4.054 4.340 -0.022 0.000 0.213 266 L C 2.819 179.659 176.870 -0.050 0.000 1.072 266 L CA 1.913 56.642 54.840 -0.185 0.000 0.755 266 L CB -0.418 41.499 42.059 -0.237 0.000 0.888 266 L HN 0.149 nan 8.230 nan 0.000 0.432 267 R N 0.092 120.572 120.500 -0.034 0.000 2.193 267 R HA -0.236 4.091 4.340 -0.022 0.000 0.229 267 R C 2.113 178.388 176.300 -0.041 0.000 1.110 267 R CA 1.800 57.908 56.100 0.014 0.000 0.988 267 R CB -0.511 29.835 30.300 0.078 0.000 0.871 267 R HN 0.350 nan 8.270 nan 0.000 0.458 268 K N -0.163 120.145 120.400 -0.154 0.000 2.296 268 K HA -0.074 4.233 4.320 -0.022 0.000 0.200 268 K C 0.691 177.090 176.600 -0.334 0.000 1.048 268 K CA 0.944 57.050 56.287 -0.302 0.000 0.966 268 K CB 0.127 32.335 32.500 -0.486 0.000 0.754 268 K HN 0.405 nan 8.250 nan 0.000 0.466 269 Y N -0.144 120.240 120.300 0.140 0.000 2.638 269 Y HA 0.089 4.626 4.550 -0.023 0.000 0.275 269 Y C 1.865 177.901 175.900 0.226 0.000 1.122 269 Y CA -0.245 57.993 58.100 0.231 0.000 1.266 269 Y CB 0.230 38.884 38.460 0.324 0.000 1.317 269 Y HN -0.046 nan 8.280 nan 0.000 0.501 270 R N 1.262 121.955 120.500 0.321 0.000 2.316 270 R HA -0.239 4.087 4.340 -0.022 0.000 0.257 270 R C 0.708 177.200 176.300 0.321 0.000 1.198 270 R CA 2.234 58.512 56.100 0.297 0.000 1.026 270 R CB -0.595 29.826 30.300 0.202 0.000 0.872 270 R HN 0.386 nan 8.270 nan 0.000 0.482 271 E N -0.723 119.605 120.200 0.215 0.000 2.660 271 E HA 0.174 4.510 4.350 -0.022 0.000 0.216 271 E C 0.526 177.130 176.600 0.005 0.000 0.986 271 E CA -0.172 56.220 56.400 -0.014 0.000 1.037 271 E CB 0.612 30.252 29.700 -0.100 0.000 1.041 271 E HN 0.287 nan 8.360 nan 0.000 0.480 272 K N -0.758 119.767 120.400 0.208 0.000 2.474 272 K HA 0.179 4.486 4.320 -0.022 0.000 0.202 272 K C -0.298 176.215 176.600 -0.146 0.000 1.248 272 K CA 0.282 56.549 56.287 -0.032 0.000 0.946 272 K CB 0.986 33.315 32.500 -0.286 0.000 1.102 272 K HN -0.042 nan 8.250 nan 0.000 0.541 273 Y N -1.227 119.223 120.300 0.249 0.000 2.665 273 Y HA 0.272 4.808 4.550 -0.022 0.000 0.336 273 Y C -0.374 175.482 175.900 -0.073 0.000 1.085 273 Y CA -1.364 56.743 58.100 0.011 0.000 1.096 273 Y CB 1.335 39.788 38.460 -0.011 0.000 1.301 273 Y HN -0.165 nan 8.280 nan 0.000 0.493 274 C N 2.055 121.389 119.300 0.057 0.000 2.145 274 C HA 0.628 5.075 4.460 -0.022 0.000 0.374 274 C C -0.102 174.991 174.990 0.171 0.000 1.035 274 C CA 0.179 59.209 59.018 0.020 0.000 1.431 274 C CB -2.107 25.611 27.740 -0.037 0.000 1.789 274 C HN 0.689 nan 8.230 nan 0.000 0.483 275 T N 4.469 119.191 114.554 0.279 0.000 2.903 275 T HA 0.801 5.137 4.350 -0.022 0.000 0.299 275 T C -1.041 173.931 174.700 0.452 0.000 1.093 275 T CA -0.348 61.960 62.100 0.346 0.000 1.002 275 T CB 1.247 70.322 68.868 0.345 0.000 1.127 275 T HN 0.838 nan 8.240 nan 0.000 0.488 276 F N 2.012 122.108 119.950 0.244 0.000 2.662 276 F HA 0.678 5.193 4.527 -0.020 0.000 0.312 276 F C -1.334 174.553 175.800 0.145 0.000 1.113 276 F CA -1.135 56.983 58.000 0.197 0.000 0.951 276 F CB 1.474 40.660 39.000 0.310 0.000 1.344 276 F HN 0.445 nan 8.300 nan 0.000 0.462 277 N N 2.061 120.731 118.700 -0.050 0.000 2.446 277 N HA 0.139 4.866 4.740 -0.022 0.000 0.265 277 N C -0.280 175.145 175.510 -0.142 0.000 0.975 277 N CA -0.131 52.775 53.050 -0.240 0.000 0.928 277 N CB 1.539 39.861 38.487 -0.275 0.000 1.160 277 N HN 0.956 nan 8.380 nan 0.000 0.495 278 D N 2.414 122.666 120.400 -0.247 0.000 2.218 278 D HA -0.106 4.521 4.640 -0.022 0.000 0.204 278 D C 0.684 176.998 176.300 0.025 0.000 0.976 278 D CA 1.263 55.294 54.000 0.051 0.000 0.853 278 D CB 0.435 41.209 40.800 -0.043 0.000 0.939 278 D HN 0.539 nan 8.370 nan 0.000 0.481 279 D N -0.599 119.771 120.400 -0.049 0.000 2.183 279 D HA -0.045 4.581 4.640 -0.022 0.000 0.203 279 D C 2.137 178.386 176.300 -0.085 0.000 0.969 279 D CA 0.530 54.506 54.000 -0.040 0.000 0.842 279 D CB 0.320 41.100 40.800 -0.033 0.000 0.957 279 D HN 0.384 nan 8.370 nan 0.000 0.484 280 I N 0.565 121.027 120.570 -0.179 0.000 2.272 280 I HA -0.176 3.981 4.170 -0.022 0.000 0.235 280 I C 2.484 178.472 176.117 -0.215 0.000 1.071 280 I CA 0.658 61.811 61.300 -0.245 0.000 1.374 280 I CB -0.286 37.444 38.000 -0.450 0.000 1.121 280 I HN -0.197 nan 8.210 nan 0.000 0.420 281 Q N 0.989 120.602 119.800 -0.312 0.000 2.046 281 Q HA -0.080 4.247 4.340 -0.022 0.000 0.200 281 Q C 2.308 177.948 176.000 -0.600 0.000 0.975 281 Q CA 1.731 57.147 55.803 -0.645 0.000 0.836 281 Q CB -0.485 27.540 28.738 -1.188 0.000 0.896 281 Q HN 0.615 nan 8.270 nan 0.000 0.428 282 G N 0.281 108.935 108.800 -0.245 0.000 2.491 282 G HA2 -0.306 3.641 3.960 -0.022 0.000 0.218 282 G HA3 -0.306 3.641 3.960 -0.022 0.000 0.218 282 G C 1.401 176.368 174.900 0.111 0.000 1.180 282 G CA 1.589 46.744 45.100 0.091 0.000 0.774 282 G HN 0.365 nan 8.290 nan 0.000 0.562 283 T N 1.553 116.153 114.554 0.076 0.000 2.867 283 T HA 0.128 4.465 4.350 -0.022 0.000 0.268 283 T C 2.717 177.478 174.700 0.102 0.000 1.057 283 T CA 1.355 63.517 62.100 0.104 0.000 1.136 283 T CB -0.299 68.621 68.868 0.086 0.000 0.874 283 T HN 0.401 nan 8.240 nan 0.000 0.466 284 A N 1.942 124.784 122.820 0.038 0.000 1.877 284 A HA 0.152 4.458 4.320 -0.022 0.000 0.216 284 A C 2.741 180.395 177.584 0.118 0.000 1.186 284 A CA 1.813 53.888 52.037 0.062 0.000 0.620 284 A CB -1.300 17.695 19.000 -0.008 0.000 0.822 284 A HN 0.536 nan 8.150 nan 0.000 0.443 285 A N -0.438 122.458 122.820 0.128 0.000 1.978 285 A HA -0.004 4.302 4.320 -0.022 0.000 0.220 285 A C 2.163 179.861 177.584 0.190 0.000 1.170 285 A CA 2.071 54.224 52.037 0.193 0.000 0.636 285 A CB -0.890 18.288 19.000 0.297 0.000 0.810 285 A HN 0.718 nan 8.150 nan 0.000 0.448 286 V N -1.628 118.400 119.914 0.191 0.000 2.535 286 V HA 0.012 4.119 4.120 -0.022 0.000 0.246 286 V C 2.771 179.046 176.094 0.301 0.000 1.045 286 V CA 1.333 63.755 62.300 0.203 0.000 1.058 286 V CB -1.463 30.435 31.823 0.125 0.000 0.689 286 V HN 0.487 nan 8.190 nan 0.000 0.461 287 A N 0.590 123.577 122.820 0.278 0.000 1.930 287 A HA -0.118 4.189 4.320 -0.022 0.000 0.217 287 A C 2.164 179.930 177.584 0.303 0.000 1.175 287 A CA 1.939 54.194 52.037 0.363 0.000 0.627 287 A CB -0.553 18.642 19.000 0.325 0.000 0.815 287 A HN 0.458 nan 8.150 nan 0.000 0.443 288 L N -0.295 121.054 121.223 0.209 0.000 2.083 288 L HA -0.030 4.297 4.340 -0.022 0.000 0.209 288 L C 2.608 179.550 176.870 0.120 0.000 1.083 288 L CA 2.068 56.990 54.840 0.136 0.000 0.752 288 L CB -0.577 41.552 42.059 0.116 0.000 0.899 288 L HN 0.320 nan 8.230 nan 0.000 0.433 289 A N -0.872 122.045 122.820 0.161 0.000 2.015 289 A HA 0.015 4.322 4.320 -0.022 0.000 0.219 289 A C 2.255 179.822 177.584 -0.028 0.000 1.163 289 A CA 1.284 53.386 52.037 0.107 0.000 0.646 289 A CB -1.264 17.844 19.000 0.180 0.000 0.806 289 A HN 0.517 nan 8.150 nan 0.000 0.448 290 G N -0.895 107.926 108.800 0.036 0.000 2.453 290 G HA2 0.070 4.017 3.960 -0.022 0.000 0.215 290 G HA3 0.070 4.017 3.960 -0.022 0.000 0.215 290 G C 1.298 176.227 174.900 0.048 0.000 1.147 290 G CA 0.708 45.657 45.100 -0.252 0.000 0.802 290 G HN 0.331 nan 8.290 nan 0.000 0.535 291 L N 0.195 121.476 121.223 0.096 0.000 2.156 291 L HA 0.199 4.526 4.340 -0.022 0.000 0.208 291 L C 2.506 179.352 176.870 -0.039 0.000 1.095 291 L CA 0.742 55.555 54.840 -0.045 0.000 0.770 291 L CB -0.415 41.591 42.059 -0.088 0.000 0.914 291 L HN 0.062 nan 8.230 nan 0.000 0.439 292 L N -0.949 120.263 121.223 -0.017 0.000 2.109 292 L HA 0.000 4.327 4.340 -0.022 0.000 0.207 292 L C 2.588 179.445 176.870 -0.022 0.000 1.086 292 L CA 1.757 56.590 54.840 -0.012 0.000 0.760 292 L CB -1.590 40.471 42.059 0.003 0.000 0.910 292 L HN 0.243 nan 8.230 nan 0.000 0.437 293 A N -0.677 122.107 122.820 -0.059 0.000 1.898 293 A HA -0.105 4.201 4.320 -0.022 0.000 0.216 293 A C 2.498 180.065 177.584 -0.027 0.000 1.181 293 A CA 1.636 53.632 52.037 -0.069 0.000 0.620 293 A CB -0.711 18.193 19.000 -0.160 0.000 0.819 293 A HN 0.381 nan 8.150 nan 0.000 0.442 294 A N -1.311 121.501 122.820 -0.014 0.000 1.865 294 A HA -0.230 4.076 4.320 -0.022 0.000 0.217 294 A C 2.102 179.703 177.584 0.028 0.000 1.191 294 A CA 1.776 53.825 52.037 0.021 0.000 0.623 294 A CB -0.640 18.369 19.000 0.015 0.000 0.826 294 A HN 0.424 nan 8.150 nan 0.000 0.444 295 Q N -0.052 119.765 119.800 0.029 0.000 2.268 295 Q HA -0.187 4.139 4.340 -0.022 0.000 0.210 295 Q C 1.619 177.643 176.000 0.040 0.000 0.988 295 Q CA 1.634 57.471 55.803 0.056 0.000 0.883 295 Q CB -0.287 28.492 28.738 0.068 0.000 0.911 295 Q HN 0.714 nan 8.270 nan 0.000 0.430 296 K N -0.204 120.211 120.400 0.026 0.000 2.525 296 K HA -0.044 4.263 4.320 -0.022 0.000 0.192 296 K C 1.765 178.378 176.600 0.022 0.000 1.029 296 K CA 0.788 57.087 56.287 0.020 0.000 1.029 296 K CB 0.342 32.849 32.500 0.011 0.000 0.814 296 K HN 0.185 nan 8.250 nan 0.000 0.503 297 V N -3.471 116.461 119.914 0.029 0.000 3.484 297 V HA 0.153 4.260 4.120 -0.022 0.000 0.252 297 V C 1.465 177.579 176.094 0.033 0.000 1.282 297 V CA 0.113 62.434 62.300 0.034 0.000 1.104 297 V CB 0.047 31.899 31.823 0.048 0.000 0.868 297 V HN 0.017 nan 8.190 nan 0.000 0.457 298 I N 1.628 122.217 120.570 0.033 0.000 2.731 298 I HA 0.153 4.310 4.170 -0.022 0.000 0.260 298 I C 1.235 177.358 176.117 0.011 0.000 1.138 298 I CA 1.296 62.611 61.300 0.024 0.000 1.461 298 I CB 0.339 38.356 38.000 0.030 0.000 1.128 298 I HN 0.478 nan 8.210 nan 0.000 0.438 299 S N 1.874 117.586 115.700 0.020 0.000 3.405 299 S HA -0.240 4.216 4.470 -0.022 0.000 0.373 299 S C 0.259 174.848 174.600 -0.018 0.000 0.939 299 S CA 0.460 58.668 58.200 0.012 0.000 1.295 299 S CB -1.802 61.404 63.200 0.010 0.000 0.919 299 S HN 0.382 nan 8.310 nan 0.000 0.535 300 K N 1.276 121.648 120.400 -0.046 0.000 2.172 300 K HA 0.314 4.621 4.320 -0.022 0.000 0.276 300 K C -2.667 173.822 176.600 -0.186 0.000 1.013 300 K CA -2.308 53.889 56.287 -0.151 0.000 0.913 300 K CB 0.647 32.977 32.500 -0.283 0.000 1.055 300 K HN 0.056 nan 8.250 nan 0.000 0.461 301 P HA -0.058 nan 4.420 nan 0.000 0.260 301 P C 0.820 178.041 177.300 -0.131 0.000 1.207 301 P CA 0.006 63.047 63.100 -0.099 0.000 0.780 301 P CB 0.157 31.815 31.700 -0.069 0.000 0.789 302 I N 4.127 124.682 120.570 -0.025 0.000 2.191 302 I HA -0.428 3.729 4.170 -0.022 0.000 0.248 302 I C 1.722 177.885 176.117 0.077 0.000 1.061 302 I CA 2.477 63.840 61.300 0.105 0.000 1.329 302 I CB -0.719 37.351 38.000 0.118 0.000 1.024 302 I HN 0.320 nan 8.210 nan 0.000 0.423 303 S N 0.416 116.133 115.700 0.027 0.000 2.370 303 S HA -0.233 4.224 4.470 -0.022 0.000 0.226 303 S C 1.401 176.018 174.600 0.028 0.000 1.033 303 S CA 1.606 59.827 58.200 0.034 0.000 1.011 303 S CB -0.979 62.231 63.200 0.018 0.000 0.852 303 S HN 0.758 nan 8.310 nan 0.000 0.457 304 E N 0.868 121.047 120.200 -0.036 0.000 2.303 304 E HA 0.164 4.500 4.350 -0.022 0.000 0.211 304 E C -0.630 175.930 176.600 -0.067 0.000 1.223 304 E CA -0.104 56.267 56.400 -0.047 0.000 1.344 304 E CB -0.281 29.371 29.700 -0.080 0.000 1.299 304 E HN 0.651 nan 8.360 nan 0.000 0.441 305 H N 1.343 120.437 119.070 0.040 0.000 2.552 305 H HA 0.273 4.815 4.556 -0.022 0.000 0.311 305 H C -0.519 174.849 175.328 0.067 0.000 1.071 305 H CA -0.573 55.497 56.048 0.036 0.000 1.307 305 H CB 0.946 30.726 29.762 0.030 0.000 1.416 305 H HN -0.109 nan 8.280 nan 0.000 0.464 306 K N 4.677 125.206 120.400 0.215 0.000 2.545 306 K HA 0.318 4.624 4.320 -0.022 0.000 0.252 306 K C -1.600 175.077 176.600 0.128 0.000 0.948 306 K CA -0.484 55.920 56.287 0.195 0.000 0.827 306 K CB 0.613 33.209 32.500 0.160 0.000 1.128 306 K HN 0.454 nan 8.250 nan 0.000 0.429 307 I N 5.534 126.181 120.570 0.129 0.000 2.404 307 I HA 0.419 4.576 4.170 -0.022 0.000 0.293 307 I C -0.950 175.196 176.117 0.048 0.000 0.992 307 I CA -1.098 60.192 61.300 -0.016 0.000 1.149 307 I CB 1.172 39.096 38.000 -0.126 0.000 1.315 307 I HN 0.583 nan 8.210 nan 0.000 0.446 308 L N 6.740 127.936 121.223 -0.044 0.000 2.356 308 L HA 0.626 4.952 4.340 -0.022 0.000 0.277 308 L C -1.500 175.415 176.870 0.075 0.000 0.996 308 L CA -0.035 54.873 54.840 0.114 0.000 0.822 308 L CB 1.665 43.779 42.059 0.093 0.000 1.256 308 L HN 0.247 nan 8.230 nan 0.000 0.413 309 F N 4.673 124.798 119.950 0.293 0.000 2.425 309 F HA 0.520 5.033 4.527 -0.023 0.000 0.331 309 F C -0.242 175.793 175.800 0.392 0.000 1.085 309 F CA -0.542 57.630 58.000 0.288 0.000 1.028 309 F CB 1.771 40.873 39.000 0.170 0.000 1.177 309 F HN 0.355 nan 8.300 nan 0.000 0.487 310 L N 3.283 124.786 121.223 0.467 0.000 2.272 310 L HA 0.762 5.089 4.340 -0.022 0.000 0.284 310 L C -0.089 176.891 176.870 0.183 0.000 1.045 310 L CA 0.011 54.949 54.840 0.162 0.000 0.842 310 L CB 0.003 41.919 42.059 -0.237 0.000 1.224 310 L HN 0.727 nan 8.230 nan 0.000 0.430 311 G N 3.700 112.642 108.800 0.238 0.000 2.697 311 G HA2 0.342 4.288 3.960 -0.022 0.000 0.686 311 G HA3 0.342 4.288 3.960 -0.022 0.000 0.686 311 G C -0.389 174.594 174.900 0.138 0.000 1.179 311 G CA -0.349 44.840 45.100 0.150 0.000 0.765 311 G HN 1.432 nan 8.290 nan 0.000 0.649 312 A N 0.776 123.642 122.820 0.078 0.000 2.610 312 A HA 0.811 5.118 4.320 -0.022 0.000 0.290 312 A C 1.168 178.754 177.584 0.004 0.000 1.001 312 A CA 1.124 53.173 52.037 0.020 0.000 1.004 312 A CB -0.095 18.940 19.000 0.058 0.000 1.220 312 A HN 2.206 nan 8.150 nan 0.000 0.507 313 G N -0.747 108.068 108.800 0.025 0.000 2.574 313 G HA2 0.379 4.326 3.960 -0.022 0.000 0.248 313 G HA3 0.379 4.326 3.960 -0.022 0.000 0.248 313 G C 0.613 175.608 174.900 0.157 0.000 1.422 313 G CA 0.134 45.277 45.100 0.071 0.000 1.051 313 G HN 0.336 nan 8.290 nan 0.000 0.560 314 E N -0.557 119.796 120.200 0.254 0.000 2.082 314 E HA -0.314 4.023 4.350 -0.022 0.000 0.215 314 E C 2.800 179.437 176.600 0.061 0.000 1.048 314 E CA 1.896 58.435 56.400 0.231 0.000 0.869 314 E CB -0.270 29.473 29.700 0.071 0.000 0.773 314 E HN 0.409 nan 8.360 nan 0.000 0.466 315 A N 0.999 123.836 122.820 0.029 0.000 1.855 315 A HA -0.080 4.227 4.320 -0.022 0.000 0.215 315 A C 2.390 179.955 177.584 -0.031 0.000 1.191 315 A CA 1.821 53.863 52.037 0.008 0.000 0.613 315 A CB -0.894 18.132 19.000 0.043 0.000 0.829 315 A HN 0.332 nan 8.150 nan 0.000 0.442 316 A N -0.058 122.714 122.820 -0.081 0.000 1.884 316 A HA -0.178 4.129 4.320 -0.022 0.000 0.219 316 A C 2.163 179.396 177.584 -0.585 0.000 1.197 316 A CA 1.831 53.633 52.037 -0.393 0.000 0.637 316 A CB -0.858 17.946 19.000 -0.327 0.000 0.827 316 A HN 0.495 nan 8.150 nan 0.000 0.450 317 L N -0.736 120.335 121.223 -0.252 0.000 2.191 317 L HA -0.094 4.232 4.340 -0.022 0.000 0.212 317 L C 2.738 179.583 176.870 -0.042 0.000 1.103 317 L CA 0.798 55.568 54.840 -0.118 0.000 0.769 317 L CB -0.656 41.477 42.059 0.124 0.000 0.908 317 L HN 0.523 nan 8.230 nan 0.000 0.438 318 G N 0.523 109.298 108.800 -0.042 0.000 2.414 318 G HA2 -0.172 3.775 3.960 -0.022 0.000 0.215 318 G HA3 -0.172 3.775 3.960 -0.022 0.000 0.215 318 G C 1.553 176.444 174.900 -0.015 0.000 1.188 318 G CA 0.585 45.663 45.100 -0.037 0.000 0.783 318 G HN 0.269 nan 8.290 nan 0.000 0.537 319 I N 1.627 122.196 120.570 -0.002 0.000 2.163 319 I HA -0.198 3.959 4.170 -0.022 0.000 0.243 319 I C 3.340 179.510 176.117 0.089 0.000 1.085 319 I CA 1.004 62.364 61.300 0.100 0.000 1.347 319 I CB -0.648 37.508 38.000 0.260 0.000 1.044 319 I HN 0.246 nan 8.210 nan 0.000 0.408 320 A N 1.822 124.607 122.820 -0.059 0.000 1.852 320 A HA -0.302 4.005 4.320 -0.022 0.000 0.217 320 A C 2.108 179.704 177.584 0.020 0.000 1.215 320 A CA 2.503 54.441 52.037 -0.164 0.000 0.641 320 A CB -1.289 17.221 19.000 -0.816 0.000 0.838 320 A HN 0.522 nan 8.150 nan 0.000 0.450 321 N N -0.758 118.013 118.700 0.118 0.000 2.184 321 N HA -0.184 4.543 4.740 -0.022 0.000 0.190 321 N C 1.614 177.220 175.510 0.161 0.000 1.011 321 N CA 1.626 54.815 53.050 0.231 0.000 0.867 321 N CB -0.233 38.387 38.487 0.221 0.000 0.993 321 N HN 0.400 nan 8.380 nan 0.000 0.433 322 L N 0.965 122.259 121.223 0.119 0.000 2.162 322 L HA 0.068 4.395 4.340 -0.022 0.000 0.205 322 L C 2.154 179.088 176.870 0.106 0.000 1.086 322 L CA 0.579 55.486 54.840 0.112 0.000 0.778 322 L CB -0.123 41.998 42.059 0.104 0.000 0.928 322 L HN 0.069 nan 8.230 nan 0.000 0.446 323 I N -1.178 119.453 120.570 0.103 0.000 2.118 323 I HA -0.282 3.875 4.170 -0.022 0.000 0.241 323 I C 1.222 177.391 176.117 0.086 0.000 1.070 323 I CA 0.639 61.986 61.300 0.078 0.000 1.327 323 I CB -0.094 37.951 38.000 0.076 0.000 1.034 323 I HN -0.093 nan 8.210 nan 0.000 0.405 329 E N 1.684 121.921 120.200 0.062 0.000 2.455 329 E HA -0.158 4.179 4.350 -0.022 0.000 0.202 329 E C 0.840 177.472 176.600 0.052 0.000 1.045 329 E CA 1.752 58.187 56.400 0.058 0.000 0.872 329 E CB -0.226 29.513 29.700 0.064 0.000 0.792 329 E HN 0.788 nan 8.360 nan 0.000 0.542 330 N N -0.141 118.591 118.700 0.054 0.000 2.338 330 N HA 0.181 4.907 4.740 -0.022 0.000 0.251 330 N C 0.189 175.729 175.510 0.050 0.000 1.199 330 N CA 0.204 53.285 53.050 0.051 0.000 0.879 330 N CB 1.502 40.022 38.487 0.056 0.000 1.159 330 N HN 0.321 nan 8.380 nan 0.000 0.514 331 G N 1.040 109.868 108.800 0.047 0.000 2.433 331 G HA2 -0.200 3.747 3.960 -0.022 0.000 0.211 331 G HA3 -0.200 3.747 3.960 -0.022 0.000 0.211 331 G C -0.878 174.049 174.900 0.045 0.000 1.214 331 G CA -0.863 44.263 45.100 0.043 0.000 1.271 331 G HN 0.134 nan 8.290 nan 0.000 0.503 332 L N 1.306 122.558 121.223 0.048 0.000 4.468 332 L HA 0.130 4.456 4.340 -0.022 0.000 0.557 332 L C 1.435 178.332 176.870 0.045 0.000 1.122 332 L CA 1.302 56.172 54.840 0.050 0.000 0.519 332 L CB -0.575 41.523 42.059 0.064 0.000 0.572 332 L HN 1.298 nan 8.230 nan 0.000 1.096 333 S N 1.376 117.098 115.700 0.037 0.000 2.614 333 S HA 0.186 4.642 4.470 -0.022 0.000 0.265 333 S C 1.167 175.789 174.600 0.036 0.000 1.303 333 S CA 0.170 58.388 58.200 0.030 0.000 1.000 333 S CB 1.019 64.229 63.200 0.017 0.000 0.935 333 S HN 0.753 nan 8.310 nan 0.000 0.551 334 E N 0.876 121.095 120.200 0.031 0.000 2.033 334 E HA -0.236 4.101 4.350 -0.022 0.000 0.199 334 E C 2.087 178.702 176.600 0.024 0.000 1.011 334 E CA 1.969 58.390 56.400 0.035 0.000 0.815 334 E CB -0.275 29.436 29.700 0.018 0.000 0.755 334 E HN 0.751 nan 8.360 nan 0.000 0.451 335 Q N 0.070 119.868 119.800 -0.003 0.000 1.935 335 Q HA -0.284 4.043 4.340 -0.022 0.000 0.212 335 Q C 2.071 178.065 176.000 -0.011 0.000 1.008 335 Q CA 2.517 58.304 55.803 -0.027 0.000 0.868 335 Q CB -0.271 28.445 28.738 -0.037 0.000 0.946 335 Q HN 0.445 nan 8.270 nan 0.000 0.418 336 E N 0.019 120.220 120.200 0.002 0.000 2.284 336 E HA -0.218 4.119 4.350 -0.022 0.000 0.200 336 E C 1.715 178.348 176.600 0.056 0.000 1.008 336 E CA 0.993 57.404 56.400 0.019 0.000 0.829 336 E CB -0.247 29.470 29.700 0.027 0.000 0.744 336 E HN 0.394 nan 8.360 nan 0.000 0.491 337 A N 1.752 124.617 122.820 0.075 0.000 1.872 337 A HA -0.200 4.107 4.320 -0.022 0.000 0.214 337 A C 2.139 179.826 177.584 0.171 0.000 1.187 337 A CA 1.251 53.356 52.037 0.114 0.000 0.614 337 A CB -0.363 18.706 19.000 0.115 0.000 0.826 337 A HN 0.221 nan 8.150 nan 0.000 0.442 338 Q N -0.315 119.604 119.800 0.199 0.000 2.291 338 Q HA -0.108 4.219 4.340 -0.022 0.000 0.205 338 Q C 1.541 177.737 176.000 0.327 0.000 0.970 338 Q CA 1.031 57.050 55.803 0.359 0.000 0.876 338 Q CB -0.142 28.699 28.738 0.171 0.000 0.935 338 Q HN 0.312 nan 8.270 nan 0.000 0.455 339 K N 1.362 121.832 120.400 0.117 0.000 2.211 339 K HA -0.074 4.232 4.320 -0.022 0.000 0.203 339 K C 1.363 178.036 176.600 0.121 0.000 1.050 339 K CA 1.104 57.379 56.287 -0.020 0.000 0.945 339 K CB 0.025 32.448 32.500 -0.128 0.000 0.732 339 K HN 0.159 nan 8.250 nan 0.000 0.451 340 K N 0.044 120.536 120.400 0.154 0.000 2.487 340 K HA 0.139 4.446 4.320 -0.022 0.000 0.192 340 K C 0.155 176.863 176.600 0.180 0.000 1.027 340 K CA 0.159 56.558 56.287 0.188 0.000 1.054 340 K CB 0.187 32.792 32.500 0.175 0.000 0.824 340 K HN 0.010 nan 8.250 nan 0.000 0.510 341 I N 0.649 121.288 120.570 0.115 0.000 2.362 341 I HA 0.233 4.390 4.170 -0.022 0.000 0.289 341 I C -0.780 175.240 176.117 -0.162 0.000 0.994 341 I CA -0.692 60.656 61.300 0.079 0.000 1.158 341 I CB 0.890 38.927 38.000 0.061 0.000 1.315 341 I HN -0.006 nan 8.210 nan 0.000 0.451 345 D N 4.438 124.955 120.400 0.194 0.000 2.481 345 D HA 0.181 4.808 4.640 -0.022 0.000 0.283 345 D C 0.912 177.277 176.300 0.109 0.000 1.192 345 D CA -0.077 54.020 54.000 0.161 0.000 1.100 345 D CB 0.284 41.123 40.800 0.065 0.000 1.166 345 D HN 0.609 nan 8.370 nan 0.000 0.584 346 K N -1.193 119.155 120.400 -0.088 0.000 2.365 346 K HA -0.058 4.248 4.320 -0.022 0.000 0.199 346 K C 1.392 177.795 176.600 -0.328 0.000 1.045 346 K CA 0.902 57.057 56.287 -0.220 0.000 0.962 346 K CB -0.418 31.842 32.500 -0.401 0.000 0.759 346 K HN 0.379 nan 8.250 nan 0.000 0.469 347 Y N 1.040 121.323 120.300 -0.029 0.000 2.449 347 Y HA 0.224 4.761 4.550 -0.022 0.000 0.254 347 Y C 1.050 176.836 175.900 -0.190 0.000 1.140 347 Y CA -0.021 58.038 58.100 -0.067 0.000 1.272 347 Y CB 1.320 39.745 38.460 -0.059 0.000 1.114 347 Y HN 0.353 nan 8.280 nan 0.000 0.525 348 G N 0.524 109.106 108.800 -0.364 0.000 2.384 348 G HA2 -0.111 3.836 3.960 -0.022 0.000 0.668 348 G HA3 -0.111 3.836 3.960 -0.022 0.000 0.668 348 G C -1.563 172.658 174.900 -1.132 0.000 1.280 348 G CA -1.077 43.390 45.100 -1.055 0.000 0.992 348 G HN 0.001 nan 8.290 nan 0.000 0.512 349 L N 0.298 120.907 121.223 -1.023 0.000 2.559 349 L HA 0.368 4.694 4.340 -0.022 0.000 0.282 349 L C 0.878 177.708 176.870 -0.067 0.000 1.232 349 L CA -0.199 54.481 54.840 -0.266 0.000 0.885 349 L CB 0.154 42.250 42.059 0.061 0.000 1.131 349 L HN 0.500 nan 8.230 nan 0.000 0.498 350 L N 7.269 128.539 121.223 0.078 0.000 2.385 350 L HA 0.261 4.588 4.340 -0.022 0.000 0.285 350 L C -0.136 176.833 176.870 0.165 0.000 1.125 350 L CA -0.214 54.686 54.840 0.099 0.000 0.890 350 L CB 0.035 42.162 42.059 0.114 0.000 1.251 350 L HN 0.559 nan 8.230 nan 0.000 0.445 351 V N 1.024 121.020 119.914 0.136 0.000 2.864 351 V HA 0.537 4.644 4.120 -0.022 0.000 0.314 351 V C 0.106 176.267 176.094 0.112 0.000 1.073 351 V CA -1.434 60.974 62.300 0.181 0.000 0.956 351 V CB 2.131 34.059 31.823 0.174 0.000 1.023 351 V HN 0.515 nan 8.190 nan 0.000 0.435 352 K N 1.824 122.293 120.400 0.114 0.000 2.412 352 K HA 0.516 4.823 4.320 -0.022 0.000 0.281 352 K C 1.136 177.763 176.600 0.046 0.000 1.027 352 K CA 1.296 57.623 56.287 0.066 0.000 0.989 352 K CB 0.587 33.123 32.500 0.060 0.000 0.935 352 K HN 1.549 nan 8.250 nan 0.000 0.475 353 G N 2.174 110.988 108.800 0.023 0.000 2.175 353 G HA2 -0.325 3.622 3.960 -0.022 0.000 0.244 353 G HA3 -0.325 3.622 3.960 -0.022 0.000 0.244 353 G C 0.000 174.902 174.900 0.003 0.000 0.982 353 G CA 0.415 45.521 45.100 0.011 0.000 0.641 353 G HN 0.667 nan 8.290 nan 0.000 0.527 354 R N -0.165 120.338 120.500 0.004 0.000 2.707 354 R HA 0.733 5.060 4.340 -0.022 0.000 0.270 354 R C 1.427 177.706 176.300 -0.036 0.000 1.083 354 R CA 0.284 56.378 56.100 -0.009 0.000 1.182 354 R CB 0.633 30.932 30.300 -0.003 0.000 1.084 354 R HN 0.044 nan 8.270 nan 0.000 0.528 355 K N 1.621 121.989 120.400 -0.053 0.000 1.973 355 K HA 0.021 4.328 4.320 -0.022 0.000 0.210 355 K C 0.372 176.888 176.600 -0.139 0.000 1.045 355 K CA 1.612 57.847 56.287 -0.087 0.000 0.937 355 K CB -0.559 31.886 32.500 -0.092 0.000 0.721 355 K HN 0.746 nan 8.250 nan 0.000 0.438 356 A N 2.092 124.791 122.820 -0.201 0.000 2.580 356 A HA -0.045 4.262 4.320 -0.022 0.000 0.244 356 A C -0.506 176.985 177.584 -0.155 0.000 1.045 356 A CA 0.383 52.230 52.037 -0.316 0.000 0.761 356 A CB -0.314 18.482 19.000 -0.339 0.000 0.962 356 A HN 0.323 nan 8.150 nan 0.000 0.512 357 K N 1.023 121.333 120.400 -0.150 0.000 2.440 357 K HA 0.262 4.569 4.320 -0.022 0.000 0.270 357 K C -0.531 176.047 176.600 -0.037 0.000 0.980 357 K CA 0.691 56.929 56.287 -0.080 0.000 0.953 357 K CB 0.341 32.795 32.500 -0.077 0.000 0.925 357 K HN 0.606 nan 8.250 nan 0.000 0.497 358 I N 2.068 122.620 120.570 -0.030 0.000 2.509 358 I HA 0.130 4.287 4.170 -0.022 0.000 0.293 358 I C -0.706 175.392 176.117 -0.031 0.000 1.020 358 I CA -0.537 60.754 61.300 -0.014 0.000 1.088 358 I CB 1.745 39.740 38.000 -0.009 0.000 1.267 358 I HN 0.716 nan 8.210 nan 0.000 0.430 359 D N 3.307 123.691 120.400 -0.028 0.000 2.272 359 D HA 0.225 4.852 4.640 -0.022 0.000 0.247 359 D C 1.069 177.309 176.300 -0.101 0.000 0.990 359 D CA -0.444 53.524 54.000 -0.053 0.000 0.931 359 D CB 1.443 42.227 40.800 -0.027 0.000 1.195 359 D HN 0.417 nan 8.370 nan 0.000 0.477 360 S N 0.878 116.461 115.700 -0.196 0.000 2.426 360 S HA -0.390 4.066 4.470 -0.022 0.000 0.253 360 S C 1.642 176.042 174.600 -0.333 0.000 1.104 360 S CA 1.717 59.715 58.200 -0.336 0.000 1.158 360 S CB -1.067 61.795 63.200 -0.564 0.000 1.043 360 S HN 0.616 nan 8.310 nan 0.000 0.443 361 Y N 1.445 121.673 120.300 -0.120 0.000 2.314 361 Y HA 0.080 4.616 4.550 -0.023 0.000 0.293 361 Y C 2.938 178.816 175.900 -0.038 0.000 1.129 361 Y CA 1.168 59.214 58.100 -0.090 0.000 1.201 361 Y CB -0.514 37.839 38.460 -0.179 0.000 0.999 361 Y HN 0.394 nan 8.280 nan 0.000 0.541 362 Q N -0.113 119.746 119.800 0.098 0.000 2.172 362 Q HA -0.163 4.163 4.340 -0.022 0.000 0.200 362 Q C 2.026 178.047 176.000 0.035 0.000 0.964 362 Q CA 0.824 56.699 55.803 0.119 0.000 0.855 362 Q CB -0.056 28.727 28.738 0.076 0.000 0.918 362 Q HN 0.296 nan 8.270 nan 0.000 0.444 363 E N 0.891 121.063 120.200 -0.048 0.000 2.082 363 E HA -0.217 4.120 4.350 -0.022 0.000 0.215 363 E C -0.805 175.697 176.600 -0.163 0.000 1.048 363 E CA 1.933 58.279 56.400 -0.090 0.000 0.869 363 E CB -1.343 28.289 29.700 -0.113 0.000 0.773 363 E HN 0.231 nan 8.360 nan 0.000 0.466 364 P HA -0.143 nan 4.420 nan 0.000 0.221 364 P C 0.590 177.511 177.300 -0.632 0.000 1.141 364 P CA 1.283 64.031 63.100 -0.588 0.000 0.794 364 P CB -0.279 30.884 31.700 -0.894 0.000 0.764 365 F N -3.516 116.443 119.950 0.015 0.000 2.688 365 F HA 0.198 4.711 4.527 -0.023 0.000 0.310 365 F C 0.714 176.322 175.800 -0.321 0.000 1.098 365 F CA -0.252 57.657 58.000 -0.152 0.000 1.228 365 F CB -0.068 38.863 39.000 -0.115 0.000 1.042 365 F HN -0.401 nan 8.300 nan 0.000 0.557 366 T N 1.630 116.205 114.554 0.035 0.000 2.794 366 T HA 0.210 4.546 4.350 -0.022 0.000 0.304 366 T C -0.251 174.562 174.700 0.189 0.000 0.973 366 T CA -0.100 62.037 62.100 0.062 0.000 0.972 366 T CB -0.270 68.629 68.868 0.052 0.000 0.952 366 T HN 0.023 nan 8.240 nan 0.000 0.509 367 H N 0.810 119.838 119.070 -0.069 0.000 2.517 367 H HA 0.469 5.011 4.556 -0.022 0.000 0.346 367 H C 0.532 175.917 175.328 0.095 0.000 1.222 367 H CA -1.275 54.706 56.048 -0.112 0.000 1.314 367 H CB 0.587 30.006 29.762 -0.573 0.000 1.609 367 H HN 0.346 nan 8.280 nan 0.000 0.571 368 S N 0.635 116.468 115.700 0.222 0.000 2.516 368 S HA 0.337 4.794 4.470 -0.022 0.000 0.282 368 S C 0.418 175.200 174.600 0.303 0.000 1.286 368 S CA -0.453 57.863 58.200 0.193 0.000 1.066 368 S CB 0.118 63.389 63.200 0.117 0.000 0.884 368 S HN 0.775 nan 8.310 nan 0.000 0.491 369 A N 5.776 128.734 122.820 0.230 0.000 2.586 369 A HA 0.329 4.636 4.320 -0.022 0.000 0.231 369 A C -1.511 176.167 177.584 0.156 0.000 1.055 369 A CA -0.590 51.568 52.037 0.202 0.000 0.756 369 A CB -0.583 18.489 19.000 0.119 0.000 0.988 369 A HN 0.575 nan 8.150 nan 0.000 0.509 370 P HA 0.256 nan 4.420 nan 0.000 0.284 370 P C 0.571 177.881 177.300 0.016 0.000 1.292 370 P CA -0.424 62.691 63.100 0.025 0.000 0.800 370 P CB 0.467 32.110 31.700 -0.094 0.000 1.188 371 E N 0.141 120.343 120.200 0.004 0.000 2.065 371 E HA -0.138 4.198 4.350 -0.022 0.000 0.201 371 E C 0.470 177.069 176.600 -0.001 0.000 1.016 371 E CA 1.650 58.052 56.400 0.004 0.000 0.818 371 E CB -1.523 28.175 29.700 -0.003 0.000 0.749 371 E HN 0.494 nan 8.360 nan 0.000 0.453 372 S N 0.857 116.549 115.700 -0.015 0.000 2.498 372 S HA 0.605 5.062 4.470 -0.022 0.000 0.317 372 S C 0.139 174.732 174.600 -0.012 0.000 1.090 372 S CA -0.972 57.221 58.200 -0.011 0.000 1.089 372 S CB 0.991 64.181 63.200 -0.018 0.000 0.997 372 S HN 0.182 nan 8.310 nan 0.000 0.470 373 I N 3.644 124.219 120.570 0.009 0.000 2.379 373 I HA 0.262 4.419 4.170 -0.022 0.000 0.290 373 I C -2.178 173.966 176.117 0.044 0.000 1.063 373 I CA -2.095 59.219 61.300 0.023 0.000 1.351 373 I CB 0.235 38.255 38.000 0.034 0.000 1.410 373 I HN 0.388 nan 8.210 nan 0.000 0.505 374 P HA -0.010 nan 4.420 nan 0.000 0.265 374 P C -0.065 177.355 177.300 0.201 0.000 1.193 374 P CA 0.228 63.392 63.100 0.108 0.000 0.765 374 P CB 0.928 32.700 31.700 0.120 0.000 0.823 375 D N 0.658 121.152 120.400 0.155 0.000 2.338 375 D HA -0.036 4.591 4.640 -0.022 0.000 0.224 375 D C 0.607 177.053 176.300 0.243 0.000 0.967 375 D CA 0.760 54.867 54.000 0.178 0.000 0.896 375 D CB 0.270 41.131 40.800 0.103 0.000 1.028 375 D HN 0.454 nan 8.370 nan 0.000 0.493 376 T N -3.013 111.625 114.554 0.140 0.000 2.936 376 T HA 0.191 4.527 4.350 -0.022 0.000 0.282 376 T C 0.768 175.423 174.700 -0.075 0.000 1.003 376 T CA -0.766 61.383 62.100 0.083 0.000 1.005 376 T CB 0.922 69.813 68.868 0.039 0.000 1.097 376 T HN 0.008 nan 8.240 nan 0.000 0.532 377 F N 0.390 120.132 119.950 -0.347 0.000 2.259 377 F HA 0.168 4.681 4.527 -0.023 0.000 0.298 377 F C 2.460 178.086 175.800 -0.289 0.000 1.088 377 F CA 1.400 59.047 58.000 -0.589 0.000 1.358 377 F CB -0.254 38.469 39.000 -0.461 0.000 1.040 377 F HN 0.837 nan 8.300 nan 0.000 0.505 378 E N 0.065 120.195 120.200 -0.117 0.000 2.160 378 E HA -0.226 4.111 4.350 -0.022 0.000 0.195 378 E C 1.551 178.032 176.600 -0.200 0.000 0.991 378 E CA 1.461 57.776 56.400 -0.141 0.000 0.810 378 E CB -0.082 29.589 29.700 -0.049 0.000 0.742 378 E HN 0.441 nan 8.360 nan 0.000 0.466 379 D N 0.196 120.496 120.400 -0.168 0.000 2.077 379 D HA -0.131 4.496 4.640 -0.022 0.000 0.196 379 D C 1.851 178.026 176.300 -0.208 0.000 0.986 379 D CA 1.419 55.339 54.000 -0.134 0.000 0.829 379 D CB -0.552 40.218 40.800 -0.050 0.000 0.983 379 D HN 0.203 nan 8.370 nan 0.000 0.453 380 A N 0.719 123.372 122.820 -0.278 0.000 2.042 380 A HA -0.185 4.122 4.320 -0.022 0.000 0.222 380 A C 2.482 179.810 177.584 -0.425 0.000 1.167 380 A CA 1.439 53.279 52.037 -0.328 0.000 0.649 380 A CB -0.722 18.059 19.000 -0.365 0.000 0.809 380 A HN 0.170 nan 8.150 nan 0.000 0.457 381 V N 0.408 120.020 119.914 -0.503 0.000 2.323 381 V HA -0.177 3.930 4.120 -0.022 0.000 0.244 381 V C 2.165 178.103 176.094 -0.261 0.000 1.041 381 V CA 1.944 63.999 62.300 -0.408 0.000 1.025 381 V CB -0.747 30.843 31.823 -0.388 0.000 0.656 381 V HN 0.559 nan 8.190 nan 0.000 0.451 382 N N -0.050 118.520 118.700 -0.217 0.000 2.396 382 N HA -0.007 4.720 4.740 -0.022 0.000 0.180 382 N C 1.611 177.036 175.510 -0.143 0.000 1.028 382 N CA 1.039 53.997 53.050 -0.153 0.000 0.893 382 N CB 0.067 38.482 38.487 -0.120 0.000 0.967 382 N HN 0.391 nan 8.380 nan 0.000 0.440 383 I N 0.062 120.531 120.570 -0.170 0.000 2.272 383 I HA -0.102 4.055 4.170 -0.022 0.000 0.235 383 I C 1.824 177.823 176.117 -0.197 0.000 1.071 383 I CA 0.582 61.785 61.300 -0.162 0.000 1.374 383 I CB -1.025 36.875 38.000 -0.167 0.000 1.121 383 I HN -0.021 nan 8.210 nan 0.000 0.420 384 L N 0.990 122.046 121.223 -0.278 0.000 2.131 384 L HA -0.063 4.264 4.340 -0.022 0.000 0.210 384 L C 0.627 177.377 176.870 -0.200 0.000 1.092 384 L CA 0.873 55.517 54.840 -0.326 0.000 0.759 384 L CB -1.188 40.566 42.059 -0.508 0.000 0.903 384 L HN 0.350 nan 8.230 nan 0.000 0.435 385 K N -0.619 119.672 120.400 -0.181 0.000 4.361 385 K HA -0.154 4.152 4.320 -0.022 0.000 0.294 385 K C -2.267 174.271 176.600 -0.102 0.000 0.970 385 K CA -0.091 56.117 56.287 -0.130 0.000 0.913 385 K CB -1.510 30.933 32.500 -0.094 0.000 1.583 385 K HN 0.248 nan 8.250 nan 0.000 0.438 386 P HA 0.088 nan 4.420 nan 0.000 0.276 386 P C 0.552 177.818 177.300 -0.057 0.000 1.244 386 P CA -0.467 62.593 63.100 -0.066 0.000 0.801 386 P CB 1.063 32.713 31.700 -0.083 0.000 1.006 387 S N -1.221 114.468 115.700 -0.018 0.000 2.456 387 S HA 0.075 4.532 4.470 -0.022 0.000 0.224 387 S C 0.557 175.129 174.600 -0.047 0.000 1.035 387 S CA 0.493 58.685 58.200 -0.013 0.000 0.940 387 S CB -0.593 62.639 63.200 0.054 0.000 0.799 387 S HN 0.530 nan 8.310 nan 0.000 0.508 388 T N 2.333 116.843 114.554 -0.074 0.000 2.887 388 T HA 0.652 4.989 4.350 -0.022 0.000 0.288 388 T C -1.223 173.378 174.700 -0.164 0.000 1.021 388 T CA -0.514 61.492 62.100 -0.156 0.000 1.000 388 T CB 1.982 70.711 68.868 -0.231 0.000 1.034 388 T HN 0.041 nan 8.240 nan 0.000 0.467 389 I N 2.671 123.143 120.570 -0.164 0.000 2.468 389 I HA 0.495 4.652 4.170 -0.022 0.000 0.285 389 I C -1.270 174.882 176.117 0.058 0.000 1.039 389 I CA -1.538 59.705 61.300 -0.096 0.000 1.074 389 I CB 1.255 39.107 38.000 -0.247 0.000 1.228 389 I HN 0.686 nan 8.210 nan 0.000 0.436 390 I N 6.767 127.398 120.570 0.102 0.000 2.359 390 I HA 0.362 4.519 4.170 -0.022 0.000 0.284 390 I C 0.778 177.159 176.117 0.439 0.000 1.018 390 I CA -0.380 61.065 61.300 0.241 0.000 1.173 390 I CB 1.720 39.654 38.000 -0.109 0.000 1.326 390 I HN 0.636 nan 8.210 nan 0.000 0.462 391 G N 4.804 113.865 108.800 0.434 0.000 2.351 391 G HA2 0.408 4.355 3.960 -0.022 0.000 0.287 391 G HA3 0.408 4.355 3.960 -0.022 0.000 0.287 391 G C -0.142 174.782 174.900 0.040 0.000 1.159 391 G CA -0.040 45.039 45.100 -0.034 0.000 0.929 391 G HN 0.445 nan 8.290 nan 0.000 0.435 392 V N 2.400 122.346 119.914 0.052 0.000 3.028 392 V HA 0.387 4.494 4.120 -0.022 0.000 0.418 392 V C 1.033 177.142 176.094 0.024 0.000 1.433 392 V CA 0.465 62.809 62.300 0.072 0.000 1.543 392 V CB 0.236 32.163 31.823 0.172 0.000 1.329 392 V HN 0.886 nan 8.190 nan 0.000 0.646 393 A N 0.034 122.827 122.820 -0.044 0.000 2.014 393 A HA 0.560 4.867 4.320 -0.022 0.000 0.210 393 A C 1.856 179.410 177.584 -0.050 0.000 1.188 393 A CA 0.930 52.939 52.037 -0.046 0.000 0.731 393 A CB -0.114 18.832 19.000 -0.090 0.000 0.858 393 A HN 1.724 nan 8.150 nan 0.000 0.464 394 G N -1.432 107.327 108.800 -0.068 0.000 2.198 394 G HA2 0.067 4.014 3.960 -0.022 0.000 0.257 394 G HA3 0.067 4.014 3.960 -0.022 0.000 0.257 394 G C 0.594 175.457 174.900 -0.062 0.000 1.042 394 G CA 0.534 45.600 45.100 -0.058 0.000 0.791 394 G HN 1.561 nan 8.290 nan 0.000 0.502 395 A N -0.770 122.000 122.820 -0.083 0.000 2.538 395 A HA 0.784 5.090 4.320 -0.022 0.000 0.269 395 A C 1.746 179.284 177.584 -0.077 0.000 1.231 395 A CA 1.303 53.295 52.037 -0.075 0.000 0.948 395 A CB 0.117 19.072 19.000 -0.076 0.000 1.110 395 A HN 2.594 nan 8.150 nan 0.000 0.529 396 G N 0.157 108.907 108.800 -0.083 0.000 2.610 396 G HA2 -0.123 3.824 3.960 -0.022 0.000 0.304 396 G HA3 -0.123 3.824 3.960 -0.022 0.000 0.304 396 G C -0.440 174.403 174.900 -0.095 0.000 1.309 396 G CA -0.772 44.288 45.100 -0.067 0.000 0.906 396 G HN 0.493 nan 8.290 nan 0.000 0.521 397 R N 0.383 120.848 120.500 -0.057 0.000 3.491 397 R HA 0.103 4.429 4.340 -0.022 0.000 0.186 397 R C 0.953 177.219 176.300 -0.056 0.000 1.737 397 R CA -0.032 56.037 56.100 -0.052 0.000 1.218 397 R CB -0.553 29.742 30.300 -0.009 0.000 1.301 397 R HN 0.314 nan 8.270 nan 0.000 0.703 398 L N 0.261 121.402 121.223 -0.138 0.000 2.558 398 L HA 0.136 4.462 4.340 -0.022 0.000 0.225 398 L C 0.800 177.725 176.870 0.091 0.000 1.128 398 L CA 0.793 55.571 54.840 -0.103 0.000 0.868 398 L CB -0.165 41.748 42.059 -0.243 0.000 1.006 398 L HN 0.371 nan 8.230 nan 0.000 0.454 399 F N 0.946 120.845 119.950 -0.085 0.000 2.509 399 F HA 0.139 4.652 4.527 -0.023 0.000 0.344 399 F C 1.120 176.898 175.800 -0.036 0.000 1.197 399 F CA -1.017 56.959 58.000 -0.040 0.000 1.294 399 F CB -0.120 38.861 39.000 -0.031 0.000 1.643 399 F HN 0.033 nan 8.300 nan 0.000 0.596 400 T N -1.049 113.602 114.554 0.162 0.000 2.724 400 T HA -0.002 4.334 4.350 -0.022 0.000 0.324 400 T C -1.709 173.010 174.700 0.031 0.000 1.071 400 T CA -1.254 60.887 62.100 0.070 0.000 1.061 400 T CB 0.645 69.544 68.868 0.053 0.000 0.990 400 T HN 0.125 nan 8.240 nan 0.000 0.543 401 P HA -0.013 nan 4.420 nan 0.000 0.218 401 P C 0.709 177.989 177.300 -0.034 0.000 1.149 401 P CA 1.004 64.086 63.100 -0.029 0.000 0.817 401 P CB -0.112 31.571 31.700 -0.029 0.000 0.785 402 D N -1.138 119.251 120.400 -0.019 0.000 2.178 402 D HA -0.101 4.526 4.640 -0.022 0.000 0.202 402 D C 1.776 178.052 176.300 -0.040 0.000 0.974 402 D CA 0.792 54.776 54.000 -0.027 0.000 0.841 402 D CB -0.450 40.340 40.800 -0.016 0.000 0.953 402 D HN -0.001 nan 8.370 nan 0.000 0.478 403 V N 0.497 120.396 119.914 -0.025 0.000 2.346 403 V HA -0.139 3.967 4.120 -0.022 0.000 0.244 403 V C 2.274 178.305 176.094 -0.105 0.000 1.037 403 V CA 0.966 63.236 62.300 -0.050 0.000 1.029 403 V CB -0.377 31.464 31.823 0.030 0.000 0.663 403 V HN 0.216 nan 8.190 nan 0.000 0.454 404 I N -0.235 120.277 120.570 -0.097 0.000 2.208 404 I HA -0.242 3.915 4.170 -0.022 0.000 0.245 404 I C 2.814 178.864 176.117 -0.111 0.000 1.097 404 I CA 1.639 62.861 61.300 -0.129 0.000 1.363 404 I CB -0.360 37.565 38.000 -0.124 0.000 1.051 404 I HN 0.197 nan 8.210 nan 0.000 0.413 405 R N 0.726 121.175 120.500 -0.086 0.000 2.148 405 R HA 0.041 4.367 4.340 -0.022 0.000 0.227 405 R C 1.166 177.421 176.300 -0.076 0.000 1.103 405 R CA 0.641 56.696 56.100 -0.074 0.000 0.983 405 R CB -0.225 30.040 30.300 -0.058 0.000 0.874 405 R HN 0.306 nan 8.270 nan 0.000 0.451 409 S N 1.038 116.702 115.700 -0.059 0.000 2.325 409 S HA 0.038 4.495 4.470 -0.022 0.000 0.214 409 S C 1.717 176.286 174.600 -0.050 0.000 1.031 409 S CA 1.276 59.446 58.200 -0.050 0.000 0.972 409 S CB -0.905 62.264 63.200 -0.051 0.000 0.908 409 S HN 0.408 nan 8.310 nan 0.000 0.453 410 I N 2.687 123.221 120.570 -0.061 0.000 2.229 410 I HA -0.197 3.960 4.170 -0.022 0.000 0.250 410 I C 0.385 176.471 176.117 -0.052 0.000 1.096 410 I CA 1.077 62.341 61.300 -0.061 0.000 1.358 410 I CB -0.481 37.472 38.000 -0.078 0.000 1.047 410 I HN 0.337 nan 8.210 nan 0.000 0.422 411 N N 0.108 118.777 118.700 -0.052 0.000 2.272 411 N HA 0.113 4.840 4.740 -0.022 0.000 0.305 411 N C 0.605 176.097 175.510 -0.031 0.000 1.103 411 N CA -0.320 52.705 53.050 -0.041 0.000 0.791 411 N CB 2.038 40.498 38.487 -0.044 0.000 1.356 411 N HN 0.026 nan 8.380 nan 0.000 0.486 412 E N 1.830 122.017 120.200 -0.021 0.000 2.047 412 E HA -0.081 4.256 4.350 -0.022 0.000 0.191 412 E C -0.221 176.378 176.600 -0.001 0.000 0.987 412 E CA 1.438 57.831 56.400 -0.011 0.000 0.799 412 E CB 0.370 30.067 29.700 -0.005 0.000 0.752 412 E HN 0.382 nan 8.360 nan 0.000 0.449 413 R N 1.511 122.012 120.500 0.002 0.000 2.443 413 R HA 0.333 4.660 4.340 -0.022 0.000 0.287 413 R C -2.510 173.794 176.300 0.006 0.000 1.425 413 R CA -1.868 54.244 56.100 0.019 0.000 1.300 413 R CB 1.482 31.805 30.300 0.039 0.000 1.129 413 R HN 0.250 nan 8.270 nan 0.000 0.577 414 P HA 0.148 nan 4.420 nan 0.000 0.277 414 P C -0.185 177.109 177.300 -0.010 0.000 1.240 414 P CA -0.386 62.696 63.100 -0.031 0.000 0.798 414 P CB 1.312 32.975 31.700 -0.062 0.000 0.979 415 V N 3.977 123.866 119.914 -0.041 0.000 2.328 415 V HA 0.308 4.415 4.120 -0.022 0.000 0.278 415 V C 0.409 176.490 176.094 -0.022 0.000 1.021 415 V CA -0.328 61.945 62.300 -0.045 0.000 0.838 415 V CB 0.521 32.225 31.823 -0.198 0.000 0.999 415 V HN 0.351 nan 8.190 nan 0.000 0.447 416 I N 5.766 126.444 120.570 0.180 0.000 2.354 416 I HA 0.450 4.607 4.170 -0.022 0.000 0.286 416 I C -0.991 175.585 176.117 0.766 0.000 1.007 416 I CA -0.153 61.313 61.300 0.276 0.000 1.167 416 I CB 1.205 39.278 38.000 0.122 0.000 1.320 416 I HN 0.333 nan 8.210 nan 0.000 0.458 417 F N 5.155 125.295 119.950 0.317 0.000 2.382 417 F HA 0.590 5.103 4.527 -0.023 0.000 0.361 417 F C 0.386 176.439 175.800 0.422 0.000 1.109 417 F CA -1.421 56.766 58.000 0.312 0.000 1.031 417 F CB 1.759 40.868 39.000 0.181 0.000 1.234 417 F HN 0.413 nan 8.300 nan 0.000 0.445 418 A N 5.723 128.846 122.820 0.504 0.000 2.322 418 A HA 0.645 4.952 4.320 -0.022 0.000 0.327 418 A C 0.048 177.728 177.584 0.159 0.000 1.394 418 A CA -0.313 51.897 52.037 0.288 0.000 0.921 418 A CB -0.037 19.172 19.000 0.349 0.000 1.153 418 A HN 0.819 nan 8.150 nan 0.000 0.523 419 L N 1.657 122.941 121.223 0.101 0.000 2.728 419 L HA 0.169 4.495 4.340 -0.022 0.000 0.238 419 L C 0.765 177.653 176.870 0.030 0.000 1.143 419 L CA 0.008 54.886 54.840 0.063 0.000 0.937 419 L CB 0.253 42.371 42.059 0.099 0.000 1.225 419 L HN 0.494 nan 8.230 nan 0.000 0.507 420 S N 0.957 116.658 115.700 0.001 0.000 2.564 420 S HA 0.262 4.718 4.470 -0.022 0.000 0.278 420 S C 0.071 174.652 174.600 -0.031 0.000 1.333 420 S CA -0.256 57.930 58.200 -0.024 0.000 1.048 420 S CB 0.456 63.621 63.200 -0.058 0.000 0.900 420 S HN 0.243 nan 8.310 nan 0.000 0.505 421 N N 2.578 121.248 118.700 -0.050 0.000 2.272 421 N HA 0.514 5.241 4.740 -0.022 0.000 0.305 421 N C -2.563 172.897 175.510 -0.082 0.000 1.103 421 N CA -1.512 51.490 53.050 -0.081 0.000 0.791 421 N CB 1.799 40.217 38.487 -0.116 0.000 1.356 421 N HN 0.267 nan 8.380 nan 0.000 0.486 422 P HA 0.213 nan 4.420 nan 0.000 0.333 422 P C 0.613 177.860 177.300 -0.089 0.000 1.315 422 P CA 0.112 63.148 63.100 -0.107 0.000 0.746 422 P CB 0.162 31.799 31.700 -0.107 0.000 1.575 423 T N -0.890 113.599 114.554 -0.109 0.000 2.833 423 T HA -0.108 4.229 4.350 -0.022 0.000 0.269 423 T C 1.848 176.538 174.700 -0.016 0.000 1.054 423 T CA 1.845 63.883 62.100 -0.102 0.000 1.135 423 T CB -1.021 67.745 68.868 -0.169 0.000 0.869 423 T HN 0.425 nan 8.240 nan 0.000 0.466 424 A N 0.988 123.793 122.820 -0.024 0.000 2.014 424 A HA -0.029 4.278 4.320 -0.022 0.000 0.218 424 A C 2.213 179.792 177.584 -0.009 0.000 1.163 424 A CA 0.979 53.013 52.037 -0.005 0.000 0.652 424 A CB -0.340 18.651 19.000 -0.015 0.000 0.808 424 A HN 0.294 nan 8.150 nan 0.000 0.449 425 Q N -0.381 119.404 119.800 -0.025 0.000 2.403 425 Q HA 0.407 4.734 4.340 -0.022 0.000 0.203 425 Q C 0.705 176.682 176.000 -0.039 0.000 0.932 425 Q CA 0.514 56.294 55.803 -0.038 0.000 0.945 425 Q CB -0.305 28.404 28.738 -0.048 0.000 1.045 425 Q HN 0.576 nan 8.270 nan 0.000 0.511 426 A N 0.634 123.455 122.820 0.001 0.000 2.520 426 A HA 0.025 4.332 4.320 -0.022 0.000 0.245 426 A C 0.750 178.324 177.584 -0.018 0.000 1.072 426 A CA -0.124 51.936 52.037 0.038 0.000 0.761 426 A CB 0.319 19.431 19.000 0.186 0.000 1.004 426 A HN 0.185 nan 8.150 nan 0.000 0.499 427 E N 0.186 120.303 120.200 -0.139 0.000 2.209 427 E HA -0.053 4.284 4.350 -0.022 0.000 0.196 427 E C 0.726 177.260 176.600 -0.110 0.000 0.993 427 E CA 1.691 57.894 56.400 -0.328 0.000 0.819 427 E CB -0.331 28.768 29.700 -1.001 0.000 0.745 427 E HN 0.965 nan 8.360 nan 0.000 0.477 428 C N -2.916 116.398 119.300 0.023 0.000 3.216 428 C HA 0.615 5.062 4.460 -0.022 0.000 0.346 428 C C -0.294 174.674 174.990 -0.036 0.000 1.384 428 C CA -0.451 58.578 59.018 0.019 0.000 1.208 428 C CB 1.027 28.798 27.740 0.052 0.000 1.483 428 C HN 0.254 nan 8.230 nan 0.000 0.453 429 T N -0.355 114.045 114.554 -0.257 0.000 2.948 429 T HA 0.710 5.047 4.350 -0.022 0.000 0.285 429 T C 1.102 175.214 174.700 -0.980 0.000 1.019 429 T CA 0.244 61.947 62.100 -0.661 0.000 1.013 429 T CB 1.507 70.144 68.868 -0.384 0.000 1.117 429 T HN 2.190 nan 8.240 nan 0.000 0.533 430 A N 0.417 122.519 122.820 -1.196 0.000 1.873 430 A HA -0.006 4.300 4.320 -0.022 0.000 0.215 430 A C 2.278 179.621 177.584 -0.401 0.000 1.186 430 A CA 1.172 52.773 52.037 -0.726 0.000 0.616 430 A CB -1.060 17.931 19.000 -0.016 0.000 0.823 430 A HN 0.891 nan 8.150 nan 0.000 0.442 431 E N 0.132 120.180 120.200 -0.253 0.000 2.097 431 E HA -0.217 4.120 4.350 -0.022 0.000 0.196 431 E C 1.914 178.416 176.600 -0.163 0.000 1.000 431 E CA 1.640 57.979 56.400 -0.101 0.000 0.804 431 E CB -0.210 29.456 29.700 -0.056 0.000 0.740 431 E HN 0.771 nan 8.360 nan 0.000 0.454 432 E N -0.152 119.890 120.200 -0.262 0.000 2.028 432 E HA -0.108 4.228 4.350 -0.022 0.000 0.190 432 E C 2.025 178.438 176.600 -0.313 0.000 0.984 432 E CA 0.960 57.217 56.400 -0.238 0.000 0.800 432 E CB -0.144 29.422 29.700 -0.222 0.000 0.758 432 E HN 0.242 nan 8.360 nan 0.000 0.448 433 A N 0.586 123.081 122.820 -0.542 0.000 1.859 433 A HA -0.236 4.071 4.320 -0.022 0.000 0.217 433 A C 1.984 179.255 177.584 -0.523 0.000 1.198 433 A CA 1.650 53.294 52.037 -0.656 0.000 0.629 433 A CB -1.106 17.146 19.000 -1.247 0.000 0.830 433 A HN 0.337 nan 8.150 nan 0.000 0.446 434 Y N -0.078 120.023 120.300 -0.332 0.000 2.163 434 Y HA -0.152 4.385 4.550 -0.022 0.000 0.288 434 Y C 3.093 178.814 175.900 -0.298 0.000 1.136 434 Y CA 1.581 59.471 58.100 -0.349 0.000 1.147 434 Y CB -0.705 37.517 38.460 -0.397 0.000 0.987 434 Y HN 0.265 nan 8.280 nan 0.000 0.509 435 T N 0.321 114.830 114.554 -0.074 0.000 2.746 435 T HA -0.158 4.179 4.350 -0.022 0.000 0.267 435 T C 1.614 176.261 174.700 -0.089 0.000 1.039 435 T CA 1.163 63.218 62.100 -0.074 0.000 1.142 435 T CB -0.434 68.400 68.868 -0.056 0.000 0.866 435 T HN 0.033 nan 8.240 nan 0.000 0.444 436 L N 1.486 122.639 121.223 -0.116 0.000 2.465 436 L HA 0.085 4.412 4.340 -0.022 0.000 0.224 436 L C 2.351 179.159 176.870 -0.104 0.000 1.145 436 L CA 1.310 56.087 54.840 -0.104 0.000 0.834 436 L CB -0.750 41.240 42.059 -0.115 0.000 0.944 436 L HN 0.440 nan 8.230 nan 0.000 0.451 437 T N -5.943 108.540 114.554 -0.119 0.000 3.085 437 T HA 0.213 4.549 4.350 -0.022 0.000 0.264 437 T C 0.654 175.305 174.700 -0.082 0.000 1.019 437 T CA 0.076 62.116 62.100 -0.101 0.000 0.910 437 T CB 0.021 68.820 68.868 -0.114 0.000 1.059 437 T HN 0.297 nan 8.240 nan 0.000 0.542 438 E N 0.197 120.346 120.200 -0.087 0.000 3.286 438 E HA -0.181 4.156 4.350 -0.022 0.000 0.292 438 E C 0.974 177.505 176.600 -0.115 0.000 0.928 438 E CA 0.601 56.957 56.400 -0.073 0.000 0.982 438 E CB -1.856 27.822 29.700 -0.037 0.000 1.500 438 E HN 0.970 nan 8.360 nan 0.000 0.441 439 G N 0.123 108.796 108.800 -0.210 0.000 2.143 439 G HA2 -0.395 3.552 3.960 -0.022 0.000 0.248 439 G HA3 -0.395 3.552 3.960 -0.022 0.000 0.248 439 G C 0.521 175.345 174.900 -0.128 0.000 0.991 439 G CA 0.521 45.345 45.100 -0.460 0.000 0.689 439 G HN 0.349 nan 8.290 nan 0.000 0.522 440 R N -0.459 120.025 120.500 -0.027 0.000 2.317 440 R HA 0.281 4.607 4.340 -0.022 0.000 0.208 440 R C 1.618 177.957 176.300 0.065 0.000 0.914 440 R CA 0.556 56.683 56.100 0.045 0.000 1.060 440 R CB -0.156 30.153 30.300 0.016 0.000 1.015 440 R HN 0.792 nan 8.270 nan 0.000 0.498 441 C N -0.449 118.889 119.300 0.064 0.000 2.335 441 C HA 0.641 5.087 4.460 -0.022 0.000 0.363 441 C C 0.183 175.298 174.990 0.208 0.000 1.198 441 C CA -1.257 57.804 59.018 0.072 0.000 2.279 441 C CB 0.381 28.092 27.740 -0.049 0.000 2.334 441 C HN 0.242 nan 8.230 nan 0.000 0.559 442 L N 2.784 124.131 121.223 0.206 0.000 2.313 442 L HA 0.454 4.781 4.340 -0.022 0.000 0.273 442 L C -0.321 176.793 176.870 0.406 0.000 1.028 442 L CA -0.051 54.969 54.840 0.300 0.000 0.871 442 L CB 0.348 42.537 42.059 0.217 0.000 1.242 442 L HN 0.723 nan 8.230 nan 0.000 0.434 443 F N 3.318 123.380 119.950 0.186 0.000 2.432 443 F HA 0.848 5.362 4.527 -0.021 0.000 0.329 443 F C -0.214 175.639 175.800 0.088 0.000 1.076 443 F CA -0.872 57.184 58.000 0.093 0.000 1.018 443 F CB 1.629 40.435 39.000 -0.323 0.000 1.201 443 F HN 0.390 nan 8.300 nan 0.000 0.489 444 A N 2.938 125.054 122.820 -1.174 0.000 2.517 444 A HA 0.658 4.965 4.320 -0.022 0.000 0.297 444 A C -1.470 175.398 177.584 -1.194 0.000 1.050 444 A CA -0.415 50.913 52.037 -1.181 0.000 0.694 444 A CB 0.979 19.164 19.000 -1.358 0.000 1.277 444 A HN 0.918 nan 8.150 nan 0.000 0.400 445 S N 0.626 115.901 115.700 -0.708 0.000 2.568 445 S HA 0.682 5.139 4.470 -0.022 0.000 0.302 445 S C 1.022 175.574 174.600 -0.079 0.000 1.082 445 S CA -0.143 57.945 58.200 -0.187 0.000 1.009 445 S CB 1.729 65.116 63.200 0.312 0.000 1.069 445 S HN 1.547 nan 8.310 nan 0.000 0.500 446 G N 0.931 109.731 108.800 -0.000 0.000 2.403 446 G HA2 0.128 4.075 3.960 -0.022 0.000 0.216 446 G HA3 0.128 4.075 3.960 -0.022 0.000 0.216 446 G C 0.392 175.273 174.900 -0.031 0.000 1.154 446 G CA 0.261 45.353 45.100 -0.013 0.000 0.784 446 G HN 0.631 nan 8.290 nan 0.000 0.538 447 S N 0.688 116.344 115.700 -0.074 0.000 2.681 447 S HA 0.566 5.023 4.470 -0.022 0.000 0.299 447 S C -2.596 171.855 174.600 -0.247 0.000 1.113 447 S CA -1.034 57.064 58.200 -0.170 0.000 1.013 447 S CB 2.292 65.342 63.200 -0.250 0.000 1.076 447 S HN 0.033 nan 8.310 nan 0.000 0.534 448 P HA 0.342 nan 4.420 nan 0.000 0.271 448 P C -1.257 175.863 177.300 -0.301 0.000 1.216 448 P CA 0.088 63.100 63.100 -0.146 0.000 0.776 448 P CB 0.119 31.790 31.700 -0.048 0.000 0.881 449 F N 0.159 120.184 119.950 0.124 0.000 2.608 449 F HA 0.477 4.990 4.527 -0.022 0.000 0.309 449 F C 1.037 176.930 175.800 0.155 0.000 1.103 449 F CA -0.685 57.409 58.000 0.157 0.000 0.954 449 F CB 2.139 41.284 39.000 0.241 0.000 1.267 449 F HN 0.322 nan 8.300 nan 0.000 0.444 450 G N 1.385 110.392 108.800 0.344 0.000 2.563 450 G HA2 0.551 4.498 3.960 -0.022 0.000 0.283 450 G HA3 0.551 4.498 3.960 -0.022 0.000 0.283 450 G C -2.672 172.368 174.900 0.233 0.000 1.309 450 G CA -1.272 43.968 45.100 0.233 0.000 1.022 450 G HN 0.321 nan 8.290 nan 0.000 0.501 451 P HA 0.273 nan 4.420 nan 0.000 0.272 451 P C -0.681 176.703 177.300 0.140 0.000 1.223 451 P CA -0.221 62.964 63.100 0.143 0.000 0.784 451 P CB 1.364 33.115 31.700 0.086 0.000 0.923 452 V N 2.351 122.347 119.914 0.137 0.000 2.384 452 V HA 0.355 4.462 4.120 -0.022 0.000 0.287 452 V C 0.438 176.607 176.094 0.124 0.000 1.020 452 V CA -0.570 61.810 62.300 0.133 0.000 0.850 452 V CB 1.288 33.221 31.823 0.184 0.000 0.987 452 V HN 0.497 nan 8.190 nan 0.000 0.436 453 K N 5.633 126.092 120.400 0.099 0.000 2.347 453 K HA 0.515 4.822 4.320 -0.022 0.000 0.262 453 K C -0.320 176.331 176.600 0.084 0.000 1.052 453 K CA -0.556 55.787 56.287 0.093 0.000 0.946 453 K CB 0.633 33.169 32.500 0.061 0.000 1.220 453 K HN 0.664 nan 8.250 nan 0.000 0.450 454 L N 2.260 123.547 121.223 0.107 0.000 2.483 454 L HA -0.061 4.265 4.340 -0.022 0.000 0.277 454 L C 2.209 179.111 176.870 0.053 0.000 1.248 454 L CA 0.196 55.077 54.840 0.068 0.000 0.825 454 L CB 0.266 42.369 42.059 0.072 0.000 1.096 454 L HN 0.756 nan 8.230 nan 0.000 0.512 455 T N -1.267 113.308 114.554 0.034 0.000 2.803 455 T HA -0.193 4.143 4.350 -0.022 0.000 0.269 455 T C 1.081 175.800 174.700 0.031 0.000 1.052 455 T CA 1.690 63.807 62.100 0.027 0.000 1.136 455 T CB -0.340 68.538 68.868 0.018 0.000 0.864 455 T HN 0.787 nan 8.240 nan 0.000 0.467 456 D N -0.040 120.384 120.400 0.040 0.000 2.324 456 D HA 0.189 4.816 4.640 -0.022 0.000 0.235 456 D C 1.677 178.005 176.300 0.048 0.000 1.095 456 D CA 0.686 54.712 54.000 0.042 0.000 0.871 456 D CB -0.465 40.363 40.800 0.047 0.000 0.906 456 D HN 0.654 nan 8.370 nan 0.000 0.522 457 G N 1.791 110.621 108.800 0.050 0.000 2.253 457 G HA2 -0.336 3.610 3.960 -0.022 0.000 0.251 457 G HA3 -0.336 3.610 3.960 -0.022 0.000 0.251 457 G C 0.440 175.370 174.900 0.051 0.000 0.998 457 G CA -0.175 44.951 45.100 0.043 0.000 0.621 457 G HN 0.413 nan 8.290 nan 0.000 0.524 458 R N 0.291 120.846 120.500 0.092 0.000 2.585 458 R HA 0.390 4.717 4.340 -0.022 0.000 0.275 458 R C -0.335 176.039 176.300 0.123 0.000 1.018 458 R CA 0.288 56.454 56.100 0.110 0.000 1.072 458 R CB 1.028 31.510 30.300 0.303 0.000 0.953 458 R HN 0.189 nan 8.270 nan 0.000 0.419 459 V N 4.646 124.506 119.914 -0.090 0.000 2.409 459 V HA 0.346 4.453 4.120 -0.022 0.000 0.291 459 V C -0.529 175.354 176.094 -0.353 0.000 1.020 459 V CA -0.651 61.602 62.300 -0.078 0.000 0.848 459 V CB 0.891 32.672 31.823 -0.070 0.000 0.990 459 V HN 0.523 nan 8.190 nan 0.000 0.430 460 F N 1.784 121.585 119.950 -0.247 0.000 2.427 460 F HA 0.478 4.991 4.527 -0.022 0.000 0.346 460 F C 0.829 176.484 175.800 -0.242 0.000 1.120 460 F CA -0.462 57.287 58.000 -0.419 0.000 1.033 460 F CB 2.018 40.332 39.000 -1.142 0.000 1.126 460 F HN 0.319 nan 8.300 nan 0.000 0.462 461 T N 5.468 120.002 114.554 -0.032 0.000 3.145 461 T HA 0.239 4.576 4.350 -0.022 0.000 0.362 461 T C -2.429 172.383 174.700 0.186 0.000 1.340 461 T CA -1.515 60.634 62.100 0.082 0.000 1.069 461 T CB 0.151 69.042 68.868 0.038 0.000 1.129 461 T HN 0.202 nan 8.240 nan 0.000 0.585 462 P HA 0.257 nan 4.420 nan 0.000 0.269 462 P C 0.318 177.749 177.300 0.218 0.000 1.217 462 P CA -0.091 63.231 63.100 0.369 0.000 0.783 462 P CB 0.751 32.764 31.700 0.521 0.000 0.898 463 G N 0.376 109.264 108.800 0.148 0.000 2.537 463 G HA2 0.375 4.321 3.960 -0.022 0.000 0.323 463 G HA3 0.375 4.321 3.960 -0.022 0.000 0.323 463 G C -1.188 173.765 174.900 0.089 0.000 1.207 463 G CA -0.525 44.688 45.100 0.189 0.000 0.976 463 G HN 0.487 nan 8.290 nan 0.000 0.487 464 Q N 0.167 120.013 119.800 0.077 0.000 2.462 464 Q HA 0.390 4.717 4.340 -0.022 0.000 0.247 464 Q C 0.247 176.084 176.000 -0.272 0.000 1.044 464 Q CA -0.586 55.197 55.803 -0.033 0.000 0.803 464 Q CB 1.071 29.859 28.738 0.084 0.000 1.190 464 Q HN 0.617 nan 8.270 nan 0.000 0.507 465 G N 3.740 112.337 108.800 -0.339 0.000 2.605 465 G HA2 0.042 3.989 3.960 -0.022 0.000 0.301 465 G HA3 0.042 3.989 3.960 -0.022 0.000 0.301 465 G C -0.274 174.549 174.900 -0.129 0.000 0.881 465 G CA -0.085 44.772 45.100 -0.405 0.000 1.553 465 G HN 0.452 nan 8.290 nan 0.000 0.483 466 N N 1.556 120.232 118.700 -0.040 0.000 2.235 466 N HA 0.056 4.783 4.740 -0.022 0.000 0.293 466 N C 0.749 176.380 175.510 0.201 0.000 1.083 466 N CA -0.709 52.421 53.050 0.133 0.000 0.801 466 N CB 1.536 40.152 38.487 0.214 0.000 1.559 466 N HN 0.307 nan 8.380 nan 0.000 0.472 467 N N 1.794 120.660 118.700 0.276 0.000 2.609 467 N HA -0.111 4.616 4.740 -0.022 0.000 0.190 467 N C 1.399 177.163 175.510 0.423 0.000 1.157 467 N CA 0.377 53.639 53.050 0.353 0.000 0.918 467 N CB -0.258 38.466 38.487 0.395 0.000 0.978 467 N HN 0.286 nan 8.380 nan 0.000 0.448 468 V N -0.350 119.741 119.914 0.295 0.000 2.594 468 V HA -0.163 3.944 4.120 -0.022 0.000 0.253 468 V C 1.120 176.971 176.094 -0.405 0.000 1.069 468 V CA 1.250 63.437 62.300 -0.187 0.000 1.082 468 V CB -0.762 30.848 31.823 -0.355 0.000 0.680 468 V HN 0.273 nan 8.190 nan 0.000 0.469 469 Y N -0.880 119.306 120.300 -0.189 0.000 2.632 469 Y HA 0.070 4.607 4.550 -0.022 0.000 0.301 469 Y C 1.941 177.757 175.900 -0.140 0.000 1.172 469 Y CA 0.735 58.730 58.100 -0.174 0.000 1.328 469 Y CB 0.435 38.808 38.460 -0.145 0.000 1.016 469 Y HN 0.264 nan 8.280 nan 0.000 0.529 470 I N -2.204 118.382 120.570 0.027 0.000 3.739 470 I HA -0.107 4.049 4.170 -0.022 0.000 0.272 470 I C 1.998 178.126 176.117 0.019 0.000 1.167 470 I CA 0.504 61.843 61.300 0.066 0.000 1.386 470 I CB -1.272 36.856 38.000 0.214 0.000 1.490 470 I HN 0.138 nan 8.210 nan 0.000 0.452 471 F N 2.536 122.555 119.950 0.115 0.000 2.161 471 F HA -0.004 4.510 4.527 -0.023 0.000 0.300 471 F C -0.754 174.973 175.800 -0.122 0.000 1.089 471 F CA 0.923 58.992 58.000 0.115 0.000 1.282 471 F CB -2.794 36.421 39.000 0.358 0.000 1.010 471 F HN 0.065 nan 8.300 nan 0.000 0.485 472 P HA -0.027 nan 4.420 nan 0.000 0.216 472 P C 1.990 179.065 177.300 -0.374 0.000 1.153 472 P CA 2.252 65.020 63.100 -0.552 0.000 0.848 472 P CB -0.383 30.980 31.700 -0.562 0.000 0.787 473 G N -0.676 107.963 108.800 -0.268 0.000 2.426 473 G HA2 -0.121 3.826 3.960 -0.022 0.000 0.214 473 G HA3 -0.121 3.826 3.960 -0.022 0.000 0.214 473 G C 1.570 176.359 174.900 -0.184 0.000 1.156 473 G CA 0.310 45.297 45.100 -0.188 0.000 0.802 473 G HN 0.122 nan 8.290 nan 0.000 0.534 474 V N 1.638 121.434 119.914 -0.195 0.000 2.407 474 V HA -0.109 3.998 4.120 -0.022 0.000 0.248 474 V C 3.273 179.221 176.094 -0.243 0.000 1.055 474 V CA 1.956 64.107 62.300 -0.248 0.000 1.049 474 V CB -0.707 30.924 31.823 -0.320 0.000 0.662 474 V HN 0.444 nan 8.190 nan 0.000 0.455 475 A N -0.008 122.671 122.820 -0.234 0.000 1.898 475 A HA -0.153 4.153 4.320 -0.022 0.000 0.216 475 A C 2.148 179.635 177.584 -0.162 0.000 1.181 475 A CA 1.837 53.760 52.037 -0.191 0.000 0.620 475 A CB -0.592 18.184 19.000 -0.373 0.000 0.819 475 A HN 0.416 nan 8.150 nan 0.000 0.442 476 L N 0.192 121.291 121.223 -0.206 0.000 1.971 476 L HA -0.192 4.135 4.340 -0.022 0.000 0.215 476 L C 2.675 179.493 176.870 -0.087 0.000 1.072 476 L CA 2.537 57.294 54.840 -0.139 0.000 0.758 476 L CB -1.275 40.695 42.059 -0.148 0.000 0.889 476 L HN 0.383 nan 8.230 nan 0.000 0.433 477 A N -1.059 121.708 122.820 -0.089 0.000 1.873 477 A HA -0.206 4.100 4.320 -0.022 0.000 0.218 477 A C 2.286 179.851 177.584 -0.032 0.000 1.193 477 A CA 2.496 54.506 52.037 -0.045 0.000 0.629 477 A CB -1.334 17.629 19.000 -0.061 0.000 0.826 477 A HN 0.356 nan 8.150 nan 0.000 0.447 478 V N -0.061 119.814 119.914 -0.065 0.000 2.453 478 V HA -0.294 3.813 4.120 -0.022 0.000 0.252 478 V C 2.362 178.458 176.094 0.003 0.000 1.068 478 V CA 2.116 64.393 62.300 -0.039 0.000 1.070 478 V CB -0.668 31.123 31.823 -0.054 0.000 0.664 478 V HN 0.558 nan 8.190 nan 0.000 0.461 479 I N -0.939 119.634 120.570 0.004 0.000 2.235 479 I HA -0.160 3.997 4.170 -0.022 0.000 0.241 479 I C 2.219 178.364 176.117 0.046 0.000 1.085 479 I CA 1.267 62.585 61.300 0.029 0.000 1.378 479 I CB -0.167 37.848 38.000 0.025 0.000 1.076 479 I HN 0.215 nan 8.210 nan 0.000 0.415 480 L N -0.073 121.171 121.223 0.035 0.000 2.191 480 L HA -0.241 4.086 4.340 -0.022 0.000 0.212 480 L C 2.099 179.081 176.870 0.187 0.000 1.103 480 L CA 0.989 55.875 54.840 0.077 0.000 0.769 480 L CB -0.590 41.467 42.059 -0.003 0.000 0.908 480 L HN 0.427 nan 8.230 nan 0.000 0.438 481 C N -0.380 118.991 119.300 0.119 0.000 2.697 481 C HA 0.130 4.576 4.460 -0.022 0.000 0.267 481 C C 1.138 176.167 174.990 0.065 0.000 1.278 481 C CA -0.442 58.609 59.018 0.055 0.000 1.708 481 C CB -1.885 25.786 27.740 -0.115 0.000 1.860 481 C HN 0.614 nan 8.230 nan 0.000 0.589 482 N N 0.638 119.397 118.700 0.098 0.000 2.721 482 N HA -0.148 4.579 4.740 -0.022 0.000 0.249 482 N C -0.311 175.264 175.510 0.109 0.000 1.072 482 N CA 0.251 53.366 53.050 0.108 0.000 0.710 482 N CB -0.793 37.792 38.487 0.163 0.000 0.993 482 N HN 0.490 nan 8.380 nan 0.000 0.547 483 T N -0.155 114.444 114.554 0.075 0.000 2.932 483 T HA 0.058 4.395 4.350 -0.022 0.000 0.312 483 T C 1.558 176.246 174.700 -0.020 0.000 1.071 483 T CA 0.153 62.303 62.100 0.083 0.000 1.128 483 T CB 1.037 69.932 68.868 0.045 0.000 0.984 483 T HN 0.220 nan 8.240 nan 0.000 0.549 484 R N 0.737 121.199 120.500 -0.064 0.000 2.195 484 R HA 0.160 4.487 4.340 -0.022 0.000 0.197 484 R C 0.020 176.041 176.300 -0.465 0.000 0.990 484 R CA 0.475 56.411 56.100 -0.275 0.000 1.048 484 R CB 0.299 30.410 30.300 -0.315 0.000 0.997 484 R HN 0.652 nan 8.270 nan 0.000 0.502 485 H N -1.034 118.068 119.070 0.053 0.000 3.012 485 H HA 0.413 4.955 4.556 -0.023 0.000 0.367 485 H C -1.128 174.256 175.328 0.093 0.000 1.211 485 H CA -0.671 55.429 56.048 0.088 0.000 1.139 485 H CB 2.083 31.894 29.762 0.081 0.000 1.838 485 H HN -0.118 nan 8.280 nan 0.000 0.550 486 I N 2.057 122.774 120.570 0.245 0.000 2.330 486 I HA 0.296 4.453 4.170 -0.022 0.000 0.289 486 I C 0.294 176.525 176.117 0.190 0.000 1.001 486 I CA -0.615 60.782 61.300 0.162 0.000 1.193 486 I CB 1.269 39.362 38.000 0.154 0.000 1.345 486 I HN 0.560 nan 8.210 nan 0.000 0.461 487 S N 2.768 118.547 115.700 0.132 0.000 2.681 487 S HA 0.276 4.733 4.470 -0.022 0.000 0.270 487 S C 0.474 175.181 174.600 0.179 0.000 1.209 487 S CA -0.452 57.837 58.200 0.148 0.000 0.988 487 S CB 1.675 64.954 63.200 0.130 0.000 1.006 487 S HN 0.562 nan 8.310 nan 0.000 0.558 488 D N 0.596 121.118 120.400 0.204 0.000 2.234 488 D HA 0.064 4.691 4.640 -0.022 0.000 0.205 488 D C 1.971 178.390 176.300 0.199 0.000 0.962 488 D CA 1.097 55.267 54.000 0.282 0.000 0.855 488 D CB -0.309 40.609 40.800 0.197 0.000 0.951 488 D HN 0.575 nan 8.370 nan 0.000 0.500 489 S N -0.257 115.497 115.700 0.091 0.000 2.447 489 S HA -0.083 4.374 4.470 -0.022 0.000 0.233 489 S C 2.217 176.658 174.600 -0.266 0.000 1.006 489 S CA 0.228 58.435 58.200 0.012 0.000 0.957 489 S CB -0.191 63.088 63.200 0.132 0.000 0.773 489 S HN 0.085 nan 8.310 nan 0.000 0.507 490 V N 1.255 120.949 119.914 -0.366 0.000 2.332 490 V HA -0.185 3.922 4.120 -0.022 0.000 0.248 490 V C 1.923 177.655 176.094 -0.604 0.000 1.055 490 V CA 1.801 63.694 62.300 -0.678 0.000 1.038 490 V CB -0.838 30.585 31.823 -0.666 0.000 0.651 490 V HN 0.470 nan 8.190 nan 0.000 0.450 491 F N -1.129 118.715 119.950 -0.176 0.000 2.206 491 F HA -0.046 4.469 4.527 -0.020 0.000 0.298 491 F C 2.176 177.932 175.800 -0.073 0.000 1.090 491 F CA 1.091 59.026 58.000 -0.107 0.000 1.323 491 F CB -0.320 38.650 39.000 -0.051 0.000 1.028 491 F HN 0.027 nan 8.300 nan 0.000 0.492 492 L N 0.074 121.347 121.223 0.083 0.000 2.012 492 L HA -0.251 4.075 4.340 -0.022 0.000 0.210 492 L C 2.547 179.419 176.870 0.004 0.000 1.073 492 L CA 1.667 56.544 54.840 0.062 0.000 0.748 492 L CB -0.248 41.850 42.059 0.064 0.000 0.891 492 L HN 0.120 nan 8.230 nan 0.000 0.431 493 E N 0.145 120.277 120.200 -0.112 0.000 2.031 493 E HA -0.204 4.133 4.350 -0.022 0.000 0.193 493 E C 2.035 178.587 176.600 -0.080 0.000 0.994 493 E CA 1.717 58.047 56.400 -0.117 0.000 0.800 493 E CB -0.294 29.201 29.700 -0.341 0.000 0.752 493 E HN 0.476 nan 8.360 nan 0.000 0.447 494 A N 0.683 123.421 122.820 -0.137 0.000 1.986 494 A HA -0.158 4.149 4.320 -0.022 0.000 0.220 494 A C 2.389 179.980 177.584 0.012 0.000 1.171 494 A CA 2.342 54.332 52.037 -0.079 0.000 0.640 494 A CB -0.963 17.961 19.000 -0.127 0.000 0.811 494 A HN 0.368 nan 8.150 nan 0.000 0.451 495 A N -0.471 122.379 122.820 0.049 0.000 1.930 495 A HA -0.100 4.207 4.320 -0.022 0.000 0.217 495 A C 2.113 179.734 177.584 0.063 0.000 1.175 495 A CA 1.550 53.639 52.037 0.087 0.000 0.627 495 A CB -0.316 18.751 19.000 0.111 0.000 0.815 495 A HN 0.502 nan 8.150 nan 0.000 0.443 496 K N -0.298 120.128 120.400 0.044 0.000 2.155 496 K HA 0.014 4.320 4.320 -0.022 0.000 0.203 496 K C 2.184 178.804 176.600 0.034 0.000 1.052 496 K CA 1.000 57.312 56.287 0.040 0.000 0.948 496 K CB -0.260 32.267 32.500 0.044 0.000 0.728 496 K HN 0.428 nan 8.250 nan 0.000 0.448 497 A N 1.351 124.186 122.820 0.026 0.000 2.015 497 A HA -0.106 4.201 4.320 -0.022 0.000 0.219 497 A C 2.038 179.637 177.584 0.026 0.000 1.163 497 A CA 0.892 52.943 52.037 0.022 0.000 0.646 497 A CB -0.242 18.763 19.000 0.009 0.000 0.806 497 A HN 0.225 nan 8.150 nan 0.000 0.448 498 L N -1.406 119.838 121.223 0.035 0.000 2.102 498 L HA 0.040 4.367 4.340 -0.022 0.000 0.202 498 L C 2.356 179.243 176.870 0.029 0.000 1.076 498 L CA 2.728 57.592 54.840 0.041 0.000 0.761 498 L CB -1.088 41.007 42.059 0.061 0.000 0.921 498 L HN 0.247 nan 8.230 nan 0.000 0.444 499 T N -1.354 113.215 114.554 0.025 0.000 2.867 499 T HA -0.147 4.190 4.350 -0.022 0.000 0.268 499 T C 2.078 176.776 174.700 -0.003 0.000 1.057 499 T CA 1.401 63.496 62.100 -0.008 0.000 1.136 499 T CB -0.430 68.428 68.868 -0.016 0.000 0.874 499 T HN 0.664 nan 8.240 nan 0.000 0.466 500 S N 0.563 116.270 115.700 0.011 0.000 2.500 500 S HA -0.089 4.368 4.470 -0.022 0.000 0.239 500 S C 1.633 176.241 174.600 0.013 0.000 0.989 500 S CA 0.902 59.110 58.200 0.013 0.000 0.951 500 S CB -0.425 62.787 63.200 0.021 0.000 0.759 500 S HN 0.734 nan 8.310 nan 0.000 0.523 501 Q N 0.033 119.841 119.800 0.014 0.000 2.282 501 Q HA 0.390 4.717 4.340 -0.022 0.000 0.206 501 Q C 0.072 176.080 176.000 0.014 0.000 0.878 501 Q CA -0.238 55.575 55.803 0.018 0.000 0.944 501 Q CB 0.340 29.095 28.738 0.027 0.000 1.100 501 Q HN 0.499 nan 8.270 nan 0.000 0.509 502 L N 2.920 124.144 121.223 0.002 0.000 2.319 502 L HA 0.202 4.529 4.340 -0.022 0.000 0.280 502 L C 0.115 176.985 176.870 -0.001 0.000 1.099 502 L CA 0.123 54.961 54.840 -0.004 0.000 0.828 502 L CB 1.092 43.132 42.059 -0.033 0.000 1.150 502 L HN 0.094 nan 8.230 nan 0.000 0.442 503 T N -0.246 114.311 114.554 0.004 0.000 2.837 503 T HA 0.200 4.536 4.350 -0.022 0.000 0.285 503 T C 0.812 175.512 174.700 0.000 0.000 0.984 503 T CA -0.625 61.477 62.100 0.004 0.000 1.049 503 T CB 1.269 70.142 68.868 0.007 0.000 0.947 503 T HN 0.650 nan 8.240 nan 0.000 0.472 504 D N 2.786 123.185 120.400 -0.000 0.000 2.133 504 D HA -0.215 4.412 4.640 -0.022 0.000 0.192 504 D C 1.589 177.886 176.300 -0.004 0.000 1.001 504 D CA 1.680 55.679 54.000 -0.002 0.000 0.844 504 D CB -0.370 40.430 40.800 -0.001 0.000 0.944 504 D HN 0.784 nan 8.370 nan 0.000 0.447 505 E N 0.354 120.551 120.200 -0.005 0.000 2.130 505 E HA -0.181 4.156 4.350 -0.022 0.000 0.196 505 E C 1.979 178.573 176.600 -0.011 0.000 0.998 505 E CA 1.219 57.613 56.400 -0.010 0.000 0.806 505 E CB -0.128 29.567 29.700 -0.008 0.000 0.738 505 E HN 0.444 nan 8.360 nan 0.000 0.459 506 E N 0.170 120.369 120.200 -0.002 0.000 2.046 506 E HA -0.089 4.248 4.350 -0.022 0.000 0.190 506 E C 2.016 178.618 176.600 0.004 0.000 0.982 506 E CA 0.468 56.871 56.400 0.006 0.000 0.800 506 E CB -0.073 29.637 29.700 0.017 0.000 0.756 506 E HN 0.174 nan 8.360 nan 0.000 0.449 507 L N 0.449 121.673 121.223 0.001 0.000 2.081 507 L HA -0.205 4.122 4.340 -0.022 0.000 0.212 507 L C 2.094 178.966 176.870 0.004 0.000 1.080 507 L CA 1.053 55.896 54.840 0.005 0.000 0.754 507 L CB -0.229 41.831 42.059 0.001 0.000 0.893 507 L HN 0.159 nan 8.230 nan 0.000 0.433 508 A N -1.424 121.388 122.820 -0.013 0.000 2.264 508 A HA -0.169 4.138 4.320 -0.022 0.000 0.207 508 A C 1.910 179.444 177.584 -0.082 0.000 1.196 508 A CA 1.000 53.015 52.037 -0.037 0.000 0.778 508 A CB -0.254 18.724 19.000 -0.037 0.000 0.779 508 A HN 0.562 nan 8.150 nan 0.000 0.483 509 Q N -2.363 117.397 119.800 -0.067 0.000 2.378 509 Q HA 0.322 4.649 4.340 -0.022 0.000 0.229 509 Q C 1.019 176.959 176.000 -0.100 0.000 0.882 509 Q CA 0.671 56.405 55.803 -0.114 0.000 0.936 509 Q CB 0.683 29.388 28.738 -0.054 0.000 1.092 509 Q HN 0.828 nan 8.270 nan 0.000 0.535 510 G N 1.546 110.355 108.800 0.014 0.000 2.148 510 G HA2 -0.198 3.749 3.960 -0.022 0.000 0.157 510 G HA3 -0.198 3.749 3.960 -0.022 0.000 0.157 510 G C -0.425 174.581 174.900 0.178 0.000 1.012 510 G CA -0.277 44.913 45.100 0.150 0.000 0.677 510 G HN 0.247 nan 8.290 nan 0.000 0.506 511 R N 0.078 120.639 120.500 0.100 0.000 2.265 511 R HA 0.704 5.030 4.340 -0.022 0.000 0.328 511 R C 0.638 176.945 176.300 0.012 0.000 0.969 511 R CA -1.039 55.117 56.100 0.093 0.000 0.832 511 R CB 0.817 31.175 30.300 0.096 0.000 1.139 511 R HN 0.087 nan 8.270 nan 0.000 0.457 512 L N 2.537 123.715 121.223 -0.074 0.000 2.645 512 L HA 0.271 4.598 4.340 -0.022 0.000 0.234 512 L C -0.582 175.877 176.870 -0.685 0.000 1.165 512 L CA 0.110 54.758 54.840 -0.321 0.000 0.944 512 L CB -0.667 41.177 42.059 -0.359 0.000 1.149 512 L HN 0.617 nan 8.230 nan 0.000 0.446 513 Y N -1.266 118.990 120.300 -0.073 0.000 2.544 513 Y HA 0.432 4.968 4.550 -0.023 0.000 0.342 513 Y C -2.375 173.460 175.900 -0.108 0.000 1.062 513 Y CA -2.590 55.396 58.100 -0.189 0.000 1.023 513 Y CB 1.734 39.975 38.460 -0.365 0.000 1.308 513 Y HN -0.226 nan 8.280 nan 0.000 0.457 514 P HA 0.106 nan 4.420 nan 0.000 0.269 514 P C -2.647 174.764 177.300 0.186 0.000 1.209 514 P CA -1.222 61.938 63.100 0.099 0.000 0.776 514 P CB 0.175 31.932 31.700 0.095 0.000 0.876 515 P HA -0.094 nan 4.420 nan 0.000 0.268 515 P C 1.055 178.466 177.300 0.186 0.000 1.189 515 P CA 0.113 63.301 63.100 0.146 0.000 0.771 515 P CB 0.226 31.977 31.700 0.086 0.000 0.822 516 L N 3.708 125.018 121.223 0.145 0.000 2.109 516 L HA -0.058 4.269 4.340 -0.022 0.000 0.207 516 L C 2.166 179.030 176.870 -0.008 0.000 1.086 516 L CA 1.956 56.826 54.840 0.049 0.000 0.760 516 L CB -1.479 40.590 42.059 0.017 0.000 0.910 516 L HN 0.435 nan 8.230 nan 0.000 0.437 517 A N -0.063 122.767 122.820 0.017 0.000 2.084 517 A HA -0.244 4.063 4.320 -0.022 0.000 0.221 517 A C 1.477 179.056 177.584 -0.008 0.000 1.161 517 A CA 2.062 54.098 52.037 -0.001 0.000 0.653 517 A CB -1.070 17.936 19.000 0.010 0.000 0.802 517 A HN 0.779 nan 8.150 nan 0.000 0.457 518 N N -1.099 117.609 118.700 0.013 0.000 2.328 518 N HA 0.286 5.013 4.740 -0.022 0.000 0.247 518 N C 0.806 176.319 175.510 0.005 0.000 1.165 518 N CA -0.084 52.972 53.050 0.010 0.000 0.873 518 N CB 0.236 38.742 38.487 0.032 0.000 1.125 518 N HN 0.353 nan 8.380 nan 0.000 0.513 519 I N 0.957 121.501 120.570 -0.043 0.000 2.530 519 I HA -0.300 3.857 4.170 -0.022 0.000 0.257 519 I C 1.907 177.967 176.117 -0.094 0.000 1.179 519 I CA 1.634 62.871 61.300 -0.105 0.000 1.440 519 I CB 0.164 38.002 38.000 -0.270 0.000 1.087 519 I HN 0.173 nan 8.210 nan 0.000 0.440 520 Q N 0.528 120.283 119.800 -0.075 0.000 1.990 520 Q HA -0.216 4.111 4.340 -0.022 0.000 0.200 520 Q C 2.112 178.082 176.000 -0.050 0.000 0.980 520 Q CA 2.250 58.011 55.803 -0.070 0.000 0.832 520 Q CB -0.353 28.349 28.738 -0.059 0.000 0.897 520 Q HN 0.688 nan 8.270 nan 0.000 0.427 521 E N 0.193 120.375 120.200 -0.029 0.000 2.051 521 E HA -0.156 4.181 4.350 -0.022 0.000 0.192 521 E C 2.067 178.662 176.600 -0.008 0.000 0.991 521 E CA 1.506 57.895 56.400 -0.018 0.000 0.799 521 E CB -0.462 29.233 29.700 -0.008 0.000 0.748 521 E HN 0.088 nan 8.360 nan 0.000 0.449 522 V N 1.933 121.854 119.914 0.012 0.000 2.250 522 V HA -0.339 3.767 4.120 -0.022 0.000 0.250 522 V C 2.538 178.638 176.094 0.011 0.000 1.060 522 V CA 2.330 64.653 62.300 0.039 0.000 1.030 522 V CB -0.730 31.159 31.823 0.109 0.000 0.643 522 V HN 0.295 nan 8.190 nan 0.000 0.445 523 S N -0.286 115.401 115.700 -0.023 0.000 2.370 523 S HA -0.150 4.307 4.470 -0.022 0.000 0.226 523 S C 1.886 176.446 174.600 -0.066 0.000 1.033 523 S CA 1.564 59.724 58.200 -0.068 0.000 1.011 523 S CB -0.335 62.789 63.200 -0.127 0.000 0.852 523 S HN 0.395 nan 8.310 nan 0.000 0.457 524 I N 2.756 123.293 120.570 -0.055 0.000 2.179 524 I HA -0.126 4.031 4.170 -0.022 0.000 0.242 524 I C 1.999 178.098 176.117 -0.030 0.000 1.088 524 I CA 1.111 62.382 61.300 -0.049 0.000 1.357 524 I CB -1.766 36.209 38.000 -0.043 0.000 1.051 524 I HN 0.240 nan 8.210 nan 0.000 0.409 525 N N 1.046 119.736 118.700 -0.016 0.000 2.069 525 N HA -0.161 4.566 4.740 -0.022 0.000 0.191 525 N C 2.036 177.544 175.510 -0.002 0.000 1.031 525 N CA 1.294 54.342 53.050 -0.002 0.000 0.852 525 N CB -0.437 38.054 38.487 0.007 0.000 1.018 525 N HN 0.311 nan 8.380 nan 0.000 0.423 526 I N 1.377 121.941 120.570 -0.010 0.000 2.163 526 I HA -0.282 3.875 4.170 -0.022 0.000 0.243 526 I C 2.295 178.391 176.117 -0.035 0.000 1.085 526 I CA 1.237 62.526 61.300 -0.019 0.000 1.347 526 I CB -0.284 37.699 38.000 -0.027 0.000 1.044 526 I HN 0.083 nan 8.210 nan 0.000 0.408 527 A N 0.664 123.455 122.820 -0.048 0.000 1.892 527 A HA -0.233 4.074 4.320 -0.022 0.000 0.218 527 A C 2.297 179.876 177.584 -0.007 0.000 1.188 527 A CA 1.883 53.889 52.037 -0.052 0.000 0.631 527 A CB -0.990 17.969 19.000 -0.068 0.000 0.822 527 A HN 0.417 nan 8.150 nan 0.000 0.447 528 I N -0.950 119.626 120.570 0.010 0.000 2.179 528 I HA -0.281 3.876 4.170 -0.022 0.000 0.242 528 I C 2.526 178.680 176.117 0.063 0.000 1.088 528 I CA 1.836 63.164 61.300 0.047 0.000 1.357 528 I CB -0.233 37.791 38.000 0.039 0.000 1.051 528 I HN 0.197 nan 8.210 nan 0.000 0.409 529 K N 0.394 120.820 120.400 0.043 0.000 2.009 529 K HA -0.156 4.151 4.320 -0.022 0.000 0.210 529 K C 1.957 178.606 176.600 0.081 0.000 1.049 529 K CA 1.486 57.808 56.287 0.059 0.000 0.929 529 K CB -0.510 32.012 32.500 0.037 0.000 0.714 529 K HN 0.087 nan 8.250 nan 0.000 0.440 530 V N 0.571 120.501 119.914 0.025 0.000 2.332 530 V HA -0.290 3.817 4.120 -0.022 0.000 0.248 530 V C 2.446 178.592 176.094 0.087 0.000 1.055 530 V CA 2.303 64.602 62.300 -0.001 0.000 1.038 530 V CB -0.890 30.860 31.823 -0.121 0.000 0.651 530 V HN 0.611 nan 8.190 nan 0.000 0.450 531 T N -0.839 113.771 114.554 0.094 0.000 2.821 531 T HA -0.209 4.128 4.350 -0.022 0.000 0.267 531 T C 1.738 176.573 174.700 0.225 0.000 1.046 531 T CA 1.777 63.967 62.100 0.150 0.000 1.139 531 T CB -0.268 68.724 68.868 0.207 0.000 0.871 531 T HN 0.636 nan 8.240 nan 0.000 0.454 532 E N -0.614 119.705 120.200 0.200 0.000 2.077 532 E HA -0.137 4.200 4.350 -0.022 0.000 0.193 532 E C 1.830 178.530 176.600 0.168 0.000 0.989 532 E CA 1.437 57.945 56.400 0.180 0.000 0.800 532 E CB -0.336 29.436 29.700 0.119 0.000 0.746 532 E HN 0.757 nan 8.360 nan 0.000 0.452 533 Y N 1.920 122.250 120.300 0.050 0.000 2.114 533 Y HA -0.241 4.309 4.550 -0.001 0.000 0.284 533 Y C 2.153 178.064 175.900 0.018 0.000 1.143 533 Y CA 1.564 59.678 58.100 0.025 0.000 1.135 533 Y CB -0.188 38.270 38.460 -0.004 0.000 0.980 533 Y HN -0.077 nan 8.280 nan 0.000 0.499 534 L N -1.217 120.188 121.223 0.304 0.000 2.012 534 L HA -0.283 4.044 4.340 -0.022 0.000 0.210 534 L C 2.270 179.121 176.870 -0.031 0.000 1.073 534 L CA 1.873 56.796 54.840 0.138 0.000 0.748 534 L CB -1.328 40.748 42.059 0.029 0.000 0.891 534 L HN 0.299 nan 8.230 nan 0.000 0.431 535 Y N 0.529 120.841 120.300 0.020 0.000 2.145 535 Y HA -0.210 4.321 4.550 -0.031 0.000 0.286 535 Y C 2.772 178.625 175.900 -0.078 0.000 1.145 535 Y CA 1.091 59.170 58.100 -0.034 0.000 1.148 535 Y CB -0.208 38.233 38.460 -0.031 0.000 0.981 535 Y HN 0.140 nan 8.280 nan 0.000 0.507 536 A N -0.337 122.522 122.820 0.064 0.000 2.125 536 A HA -0.170 4.136 4.320 -0.022 0.000 0.219 536 A C 1.598 179.107 177.584 -0.125 0.000 1.156 536 A CA 1.634 53.641 52.037 -0.051 0.000 0.671 536 A CB -0.421 18.514 19.000 -0.108 0.000 0.794 536 A HN 0.505 nan 8.150 nan 0.000 0.459 537 N N -0.256 118.350 118.700 -0.157 0.000 2.204 537 N HA 0.056 4.783 4.740 -0.022 0.000 0.219 537 N C -0.822 174.649 175.510 -0.066 0.000 1.151 537 N CA 0.120 53.079 53.050 -0.152 0.000 0.867 537 N CB 0.479 38.816 38.487 -0.250 0.000 1.043 537 N HN 0.272 nan 8.380 nan 0.000 0.516 541 F N 1.019 120.908 119.950 -0.102 0.000 2.706 541 F HA 0.294 4.815 4.527 -0.011 0.000 0.313 541 F C 1.346 177.228 175.800 0.136 0.000 1.096 541 F CA -0.177 57.846 58.000 0.038 0.000 1.219 541 F CB 0.554 39.585 39.000 0.052 0.000 1.051 541 F HN 0.596 nan 8.300 nan 0.000 0.568 542 R N 1.925 122.567 120.500 0.237 0.000 2.537 542 R HA 0.073 4.400 4.340 -0.022 0.000 0.280 542 R C -1.258 175.250 176.300 0.348 0.000 1.058 542 R CA 0.278 56.539 56.100 0.270 0.000 1.057 542 R CB 0.136 30.598 30.300 0.269 0.000 0.973 542 R HN 0.291 nan 8.270 nan 0.000 0.438 543 Y N 3.433 123.821 120.300 0.147 0.000 2.457 543 Y HA 0.614 5.150 4.550 -0.023 0.000 0.343 543 Y C -2.559 173.372 175.900 0.052 0.000 0.994 543 Y CA -2.389 55.765 58.100 0.089 0.000 1.031 543 Y CB 1.002 39.509 38.460 0.078 0.000 1.246 543 Y HN 0.516 nan 8.280 nan 0.000 0.449 544 P HA 0.213 nan 4.420 nan 0.000 0.277 544 P C -1.188 176.092 177.300 -0.034 0.000 1.271 544 P CA -0.590 62.592 63.100 0.135 0.000 0.795 544 P CB 1.198 32.941 31.700 0.072 0.000 1.101 545 E N 0.858 120.970 120.200 -0.148 0.000 2.316 545 E HA 0.218 4.554 4.350 -0.022 0.000 0.275 545 E C -1.976 174.329 176.600 -0.492 0.000 1.029 545 E CA -1.774 54.322 56.400 -0.505 0.000 0.871 545 E CB 0.119 29.429 29.700 -0.650 0.000 1.022 545 E HN 0.223 nan 8.360 nan 0.000 0.418 546 P HA 0.036 nan 4.420 nan 0.000 0.272 546 P C 0.104 177.207 177.300 -0.328 0.000 1.223 546 P CA -0.256 62.558 63.100 -0.477 0.000 0.784 546 P CB 0.874 32.168 31.700 -0.676 0.000 0.923 547 E N 0.529 120.612 120.200 -0.194 0.000 2.042 547 E HA -0.096 4.241 4.350 -0.022 0.000 0.189 547 E C 0.036 176.577 176.600 -0.098 0.000 0.974 547 E CA 1.150 57.469 56.400 -0.135 0.000 0.806 547 E CB -0.110 29.537 29.700 -0.088 0.000 0.769 547 E HN 0.474 nan 8.360 nan 0.000 0.451 548 D N 0.541 120.905 120.400 -0.059 0.000 2.467 548 D HA 0.078 4.704 4.640 -0.022 0.000 0.220 548 D C 0.525 176.842 176.300 0.029 0.000 1.103 548 D CA -0.185 53.807 54.000 -0.014 0.000 0.886 548 D CB 0.844 41.646 40.800 0.004 0.000 1.025 548 D HN -0.275 nan 8.370 nan 0.000 0.514 549 K N 2.418 122.836 120.400 0.030 0.000 2.152 549 K HA -0.059 4.248 4.320 -0.022 0.000 0.206 549 K C 1.732 178.427 176.600 0.159 0.000 1.048 549 K CA 1.351 57.708 56.287 0.117 0.000 0.933 549 K CB -0.236 32.325 32.500 0.102 0.000 0.721 549 K HN 0.485 nan 8.250 nan 0.000 0.447 550 A N 0.805 123.679 122.820 0.089 0.000 1.855 550 A HA -0.166 4.141 4.320 -0.022 0.000 0.215 550 A C 2.085 179.707 177.584 0.062 0.000 1.191 550 A CA 1.457 53.532 52.037 0.064 0.000 0.613 550 A CB -0.383 18.639 19.000 0.036 0.000 0.829 550 A HN 0.110 nan 8.150 nan 0.000 0.442 551 K N -1.409 119.030 120.400 0.066 0.000 2.103 551 K HA -0.186 4.120 4.320 -0.022 0.000 0.207 551 K C 1.866 178.521 176.600 0.092 0.000 1.048 551 K CA 1.695 58.016 56.287 0.057 0.000 0.930 551 K CB -0.432 32.097 32.500 0.048 0.000 0.716 551 K HN 0.611 nan 8.250 nan 0.000 0.444 552 Y N 1.253 121.550 120.300 -0.005 0.000 2.165 552 Y HA -0.227 4.311 4.550 -0.019 0.000 0.286 552 Y C 1.976 177.881 175.900 0.009 0.000 1.155 552 Y CA 1.214 59.315 58.100 0.002 0.000 1.164 552 Y CB -0.401 38.065 38.460 0.010 0.000 0.978 552 Y HN -0.218 nan 8.280 nan 0.000 0.513 553 V N 1.105 120.954 119.914 -0.108 0.000 2.302 553 V HA -0.231 3.875 4.120 -0.022 0.000 0.243 553 V C 2.310 178.320 176.094 -0.140 0.000 1.036 553 V CA 2.113 64.292 62.300 -0.200 0.000 1.020 553 V CB -0.504 31.280 31.823 -0.065 0.000 0.657 553 V HN 0.296 nan 8.190 nan 0.000 0.453 554 K N 0.120 120.478 120.400 -0.070 0.000 2.211 554 K HA -0.247 4.059 4.320 -0.022 0.000 0.204 554 K C 1.976 178.534 176.600 -0.070 0.000 1.047 554 K CA 1.512 57.764 56.287 -0.059 0.000 0.935 554 K CB -0.219 32.261 32.500 -0.034 0.000 0.728 554 K HN 0.493 nan 8.250 nan 0.000 0.452 555 E N 1.357 121.513 120.200 -0.074 0.000 2.058 555 E HA -0.156 4.180 4.350 -0.022 0.000 0.194 555 E C 1.203 177.750 176.600 -0.090 0.000 0.997 555 E CA 1.331 57.691 56.400 -0.067 0.000 0.801 555 E CB 0.132 29.806 29.700 -0.043 0.000 0.746 555 E HN 0.276 nan 8.360 nan 0.000 0.450 556 R N 0.584 121.000 120.500 -0.139 0.000 2.449 556 R HA 0.117 4.444 4.340 -0.022 0.000 0.262 556 R C -0.188 176.067 176.300 -0.076 0.000 1.006 556 R CA 0.210 56.238 56.100 -0.121 0.000 1.104 556 R CB 0.098 30.286 30.300 -0.187 0.000 1.206 556 R HN 0.056 nan 8.270 nan 0.000 0.538 557 T N -1.561 112.954 114.554 -0.064 0.000 2.889 557 T HA 0.131 4.467 4.350 -0.022 0.000 0.291 557 T C -0.441 174.270 174.700 0.018 0.000 0.995 557 T CA -0.851 61.237 62.100 -0.020 0.000 1.092 557 T CB 1.475 70.320 68.868 -0.038 0.000 0.954 557 T HN 0.306 nan 8.240 nan 0.000 0.506 558 W N 2.722 123.949 121.300 -0.123 0.000 2.266 558 W HA 0.507 5.153 4.660 -0.023 0.000 0.317 558 W C 0.047 176.487 176.519 -0.132 0.000 1.310 558 W CA -0.537 56.732 57.345 -0.126 0.000 1.207 558 W CB 0.525 29.895 29.460 -0.150 0.000 1.199 558 W HN 0.482 nan 8.180 nan 0.000 0.544 559 R N 1.874 121.894 120.500 -0.801 0.000 2.758 559 R HA 0.282 4.609 4.340 -0.022 0.000 0.265 559 R C 1.146 176.671 176.300 -1.291 0.000 1.016 559 R CA -0.116 55.553 56.100 -0.718 0.000 1.040 559 R CB 1.559 31.570 30.300 -0.482 0.000 1.152 559 R HN 0.520 nan 8.270 nan 0.000 0.503 560 S N -0.437 114.853 115.700 -0.682 0.000 2.535 560 S HA 0.065 4.522 4.470 -0.022 0.000 0.214 560 S C -0.135 174.186 174.600 -0.466 0.000 0.980 560 S CA -0.313 57.571 58.200 -0.526 0.000 0.907 560 S CB -0.082 63.042 63.200 -0.127 0.000 0.790 560 S HN 0.506 nan 8.310 nan 0.000 0.510 561 E N 1.806 121.748 120.200 -0.429 0.000 2.384 561 E HA 0.119 4.455 4.350 -0.022 0.000 0.266 561 E C -0.586 175.845 176.600 -0.282 0.000 1.012 561 E CA -0.422 55.771 56.400 -0.345 0.000 0.901 561 E CB 0.107 29.669 29.700 -0.231 0.000 0.967 561 E HN 0.548 nan 8.360 nan 0.000 0.435 562 Y N 0.974 121.179 120.300 -0.158 0.000 2.607 562 Y HA -0.047 4.490 4.550 -0.022 0.000 0.348 562 Y C 0.672 176.489 175.900 -0.137 0.000 1.261 562 Y CA 0.256 58.269 58.100 -0.146 0.000 1.480 562 Y CB 0.582 38.957 38.460 -0.141 0.000 1.358 562 Y HN 0.362 nan 8.280 nan 0.000 0.630 563 D N 0.023 120.468 120.400 0.076 0.000 2.252 563 D HA 0.151 4.778 4.640 -0.022 0.000 0.245 563 D C -0.798 175.507 176.300 0.008 0.000 1.009 563 D CA -0.643 53.362 54.000 0.009 0.000 0.870 563 D CB 1.795 42.590 40.800 -0.008 0.000 1.251 563 D HN 0.315 nan 8.370 nan 0.000 0.460 564 S N 1.013 116.716 115.700 0.006 0.000 2.531 564 S HA 0.151 4.607 4.470 -0.022 0.000 0.279 564 S C 0.990 175.607 174.600 0.027 0.000 1.305 564 S CA -0.460 57.748 58.200 0.013 0.000 1.058 564 S CB 0.126 63.335 63.200 0.015 0.000 0.899 564 S HN 0.364 nan 8.310 nan 0.000 0.493 565 L N 4.917 126.167 121.223 0.045 0.000 2.628 565 L HA 0.278 4.605 4.340 -0.022 0.000 0.229 565 L C 0.289 177.193 176.870 0.058 0.000 1.137 565 L CA -0.079 54.800 54.840 0.065 0.000 0.909 565 L CB -0.346 41.781 42.059 0.113 0.000 1.137 565 L HN 0.540 nan 8.230 nan 0.000 0.470 566 L N 2.181 123.433 121.223 0.048 0.000 2.499 566 L HA 0.091 4.418 4.340 -0.022 0.000 0.273 566 L C -1.640 175.254 176.870 0.042 0.000 1.195 566 L CA -1.383 53.482 54.840 0.041 0.000 0.882 566 L CB -0.079 42.002 42.059 0.037 0.000 1.133 566 L HN -0.073 nan 8.230 nan 0.000 0.483 567 P HA 0.024 nan 4.420 nan 0.000 0.271 567 P C -0.788 176.548 177.300 0.060 0.000 1.218 567 P CA -0.411 62.712 63.100 0.038 0.000 0.780 567 P CB 0.420 32.129 31.700 0.015 0.000 0.901 568 D N 2.105 122.561 120.400 0.094 0.000 2.416 568 D HA 0.108 4.735 4.640 -0.022 0.000 0.240 568 D C -0.829 175.593 176.300 0.203 0.000 1.250 568 D CA 0.189 54.293 54.000 0.175 0.000 0.967 568 D CB -0.344 40.592 40.800 0.227 0.000 1.059 568 D HN -0.095 nan 8.370 nan 0.000 0.512 569 V N 5.691 125.692 119.914 0.145 0.000 2.370 569 V HA 0.461 4.568 4.120 -0.022 0.000 0.283 569 V C -0.444 175.739 176.094 0.149 0.000 1.023 569 V CA -0.711 61.602 62.300 0.023 0.000 0.857 569 V CB 0.531 32.338 31.823 -0.027 0.000 0.985 569 V HN 0.359 nan 8.190 nan 0.000 0.443 570 Y N 0.996 121.309 120.300 0.022 0.000 2.544 570 Y HA 0.754 5.290 4.550 -0.022 0.000 0.342 570 Y C -0.554 175.386 175.900 0.065 0.000 1.062 570 Y CA -1.438 56.697 58.100 0.060 0.000 1.023 570 Y CB 1.319 39.845 38.460 0.110 0.000 1.308 570 Y HN 0.512 nan 8.280 nan 0.000 0.457 571 E N 1.887 122.226 120.200 0.230 0.000 2.338 571 E HA 0.207 4.544 4.350 -0.022 0.000 0.272 571 E C -1.418 175.429 176.600 0.411 0.000 1.029 571 E CA -0.336 56.172 56.400 0.179 0.000 0.872 571 E CB 0.618 30.393 29.700 0.125 0.000 1.015 571 E HN 0.544 nan 8.360 nan 0.000 0.417 572 W N 4.440 125.784 121.300 0.073 0.000 2.376 572 W HA 0.300 4.947 4.660 -0.022 0.000 0.322 572 W C -1.356 175.194 176.519 0.051 0.000 1.160 572 W CA -2.470 54.925 57.345 0.082 0.000 1.218 572 W CB -0.409 29.084 29.460 0.054 0.000 1.205 572 W HN 0.544 nan 8.180 nan 0.000 0.559 573 P HA 0.000 nan 4.420 nan 0.000 0.216 573 P CA 0.000 63.172 63.100 0.121 0.000 0.800 573 P CB 0.000 31.730 31.700 0.050 0.000 0.726