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 1efl_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 0.000 176.130 176.117 0.022 0.000 1.063 21 I CA 0.000 61.321 61.300 0.035 0.000 1.566 21 I CB 0.000 38.028 38.000 0.047 0.000 1.214 22 K N 2.488 122.897 120.400 0.014 0.000 2.413 22 K HA 0.383 4.693 4.320 -0.017 0.000 0.204 22 K C -0.202 176.396 176.600 -0.003 0.000 1.041 22 K CA 0.227 56.517 56.287 0.005 0.000 1.082 22 K CB 0.606 33.109 32.500 0.004 0.000 0.871 22 K HN 0.499 nan 8.250 nan 0.000 0.535 23 E N 1.247 121.445 120.200 -0.003 0.000 2.238 23 E HA 0.295 4.635 4.350 -0.017 0.000 0.267 23 E C -0.910 175.676 176.600 -0.024 0.000 0.887 23 E CA -0.415 55.977 56.400 -0.013 0.000 0.769 23 E CB 1.882 31.575 29.700 -0.012 0.000 1.187 23 E HN 0.096 nan 8.360 nan 0.000 0.416 24 K N -0.017 120.361 120.400 -0.037 0.000 2.352 24 K HA 0.874 5.184 4.320 -0.017 0.000 0.240 24 K C 0.401 176.958 176.600 -0.071 0.000 1.017 24 K CA -0.481 55.770 56.287 -0.060 0.000 0.851 24 K CB 1.276 33.741 32.500 -0.058 0.000 1.261 24 K HN 0.589 nan 8.250 nan 0.000 0.451 25 G N 0.901 109.639 108.800 -0.103 0.000 2.693 25 G HA2 -0.298 3.652 3.960 -0.017 0.000 0.226 25 G HA3 -0.298 3.652 3.960 -0.017 0.000 0.226 25 G C 0.409 175.248 174.900 -0.101 0.000 1.354 25 G CA 0.338 45.378 45.100 -0.101 0.000 0.873 25 G HN 0.783 nan 8.290 nan 0.000 0.562 26 K N 1.049 121.402 120.400 -0.078 0.000 2.127 26 K HA -0.116 4.194 4.320 -0.017 0.000 0.212 26 K C 0.287 176.863 176.600 -0.041 0.000 1.050 26 K CA 2.948 59.200 56.287 -0.059 0.000 0.929 26 K CB -1.438 31.038 32.500 -0.040 0.000 0.715 26 K HN 0.336 nan 8.250 nan 0.000 0.457 27 P HA -0.134 nan 4.420 nan 0.000 0.220 27 P C 0.304 177.600 177.300 -0.007 0.000 1.144 27 P CA 0.917 64.004 63.100 -0.021 0.000 0.800 27 P CB 0.012 31.698 31.700 -0.024 0.000 0.772 31 N N 3.882 122.591 118.700 0.016 0.000 2.431 31 N HA 0.099 4.829 4.740 -0.017 0.000 0.265 31 N C -1.627 173.899 175.510 0.027 0.000 1.184 31 N CA -1.329 51.726 53.050 0.007 0.000 0.943 31 N CB 1.141 39.635 38.487 0.011 0.000 1.080 31 N HN 0.060 nan 8.380 nan 0.000 0.477 32 P HA -0.067 nan 4.420 nan 0.000 0.229 32 P C 0.846 178.172 177.300 0.044 0.000 1.160 32 P CA 0.785 63.893 63.100 0.014 0.000 0.777 32 P CB 0.375 32.058 31.700 -0.028 0.000 0.814 33 R N 0.103 120.627 120.500 0.040 0.000 2.307 33 R HA 0.005 4.335 4.340 -0.017 0.000 0.199 33 R C 1.700 178.061 176.300 0.103 0.000 1.000 33 R CA 1.609 57.751 56.100 0.071 0.000 1.023 33 R CB -0.078 30.243 30.300 0.036 0.000 0.908 33 R HN 0.305 nan 8.270 nan 0.000 0.473 34 T N -4.234 110.377 114.554 0.094 0.000 2.989 34 T HA 0.033 4.373 4.350 -0.017 0.000 0.250 34 T C 0.590 175.356 174.700 0.110 0.000 0.981 34 T CA -0.431 61.739 62.100 0.117 0.000 0.980 34 T CB -0.202 68.743 68.868 0.127 0.000 1.133 34 T HN -0.015 nan 8.240 nan 0.000 0.489 35 N N 1.759 120.525 118.700 0.109 0.000 2.357 35 N HA 0.083 4.813 4.740 -0.017 0.000 0.257 35 N C 0.423 175.776 175.510 -0.261 0.000 1.250 35 N CA 0.489 53.583 53.050 0.074 0.000 0.862 35 N CB 0.637 39.174 38.487 0.084 0.000 1.066 35 N HN 0.371 nan 8.380 nan 0.000 0.468 36 K N 1.769 121.641 120.400 -0.880 0.000 2.440 36 K HA 0.268 4.578 4.320 -0.017 0.000 0.207 36 K C 0.524 176.690 176.600 -0.725 0.000 1.112 36 K CA 0.184 55.789 56.287 -1.135 0.000 1.036 36 K CB 0.460 31.826 32.500 -1.891 0.000 0.935 36 K HN 0.821 nan 8.250 nan 0.000 0.564 40 F N 3.019 122.862 119.950 -0.178 0.000 2.578 40 F HA 0.339 4.856 4.527 -0.017 0.000 0.376 40 F C 1.729 177.484 175.800 -0.075 0.000 1.085 40 F CA 1.311 59.230 58.000 -0.135 0.000 1.260 40 F CB 0.832 39.772 39.000 -0.100 0.000 1.095 40 F HN 0.275 nan 8.300 nan 0.000 0.573 41 T N 1.539 116.170 114.554 0.129 0.000 2.813 41 T HA 0.088 4.428 4.350 -0.017 0.000 0.297 41 T C 0.991 175.733 174.700 0.069 0.000 1.036 41 T CA -0.891 61.254 62.100 0.075 0.000 1.044 41 T CB 0.966 69.867 68.868 0.055 0.000 0.993 41 T HN 0.618 nan 8.240 nan 0.000 0.535 42 L N 0.751 121.999 121.223 0.043 0.000 2.131 42 L HA -0.027 4.303 4.340 -0.017 0.000 0.210 42 L C 2.791 179.669 176.870 0.012 0.000 1.092 42 L CA 1.984 56.838 54.840 0.024 0.000 0.759 42 L CB -1.009 41.060 42.059 0.017 0.000 0.903 42 L HN 0.953 nan 8.230 nan 0.000 0.435 43 Q N -0.221 119.590 119.800 0.018 0.000 2.046 43 Q HA -0.221 4.109 4.340 -0.017 0.000 0.200 43 Q C 2.080 178.083 176.000 0.004 0.000 0.975 43 Q CA 2.126 57.935 55.803 0.010 0.000 0.836 43 Q CB -0.146 28.602 28.738 0.017 0.000 0.896 43 Q HN 0.650 nan 8.270 nan 0.000 0.428 44 E N -0.361 119.852 120.200 0.022 0.000 2.072 44 E HA -0.154 4.186 4.350 -0.017 0.000 0.191 44 E C 2.189 178.752 176.600 -0.061 0.000 0.985 44 E CA 0.799 57.206 56.400 0.013 0.000 0.801 44 E CB -0.005 29.755 29.700 0.099 0.000 0.750 44 E HN 0.278 nan 8.360 nan 0.000 0.452 45 R N 0.927 121.393 120.500 -0.055 0.000 2.080 45 R HA -0.096 4.234 4.340 -0.017 0.000 0.236 45 R C 1.344 177.586 176.300 -0.097 0.000 1.137 45 R CA 1.088 57.118 56.100 -0.118 0.000 0.943 45 R CB -0.171 30.094 30.300 -0.059 0.000 0.846 45 R HN 0.201 nan 8.270 nan 0.000 0.431 49 G N 1.165 109.897 108.800 -0.113 0.000 2.137 49 G HA2 -0.261 3.689 3.960 -0.017 0.000 0.237 49 G HA3 -0.261 3.689 3.960 -0.017 0.000 0.237 49 G C 0.402 175.225 174.900 -0.128 0.000 1.002 49 G CA 0.510 45.548 45.100 -0.104 0.000 0.702 49 G HN 0.286 nan 8.290 nan 0.000 0.515 50 L N -0.663 120.457 121.223 -0.172 0.000 2.616 50 L HA 0.313 4.643 4.340 -0.017 0.000 0.229 50 L C 1.353 178.148 176.870 -0.125 0.000 1.110 50 L CA -0.117 54.606 54.840 -0.194 0.000 0.884 50 L CB 0.205 42.043 42.059 -0.367 0.000 1.115 50 L HN 0.265 nan 8.230 nan 0.000 0.481 51 Q N 1.494 121.237 119.800 -0.095 0.000 2.247 51 Q HA 0.275 4.604 4.340 -0.017 0.000 0.288 51 Q C 1.068 177.041 176.000 -0.045 0.000 1.079 51 Q CA 1.376 57.144 55.803 -0.058 0.000 0.932 51 Q CB 0.461 29.171 28.738 -0.046 0.000 1.133 51 Q HN 0.381 nan 8.270 nan 0.000 0.377 52 G N 3.162 111.943 108.800 -0.032 0.000 2.284 52 G HA2 -0.251 3.699 3.960 -0.017 0.000 0.216 52 G HA3 -0.251 3.699 3.960 -0.017 0.000 0.216 52 G C 0.491 175.377 174.900 -0.023 0.000 1.009 52 G CA 0.175 45.260 45.100 -0.024 0.000 0.625 52 G HN 0.570 nan 8.290 nan 0.000 0.501 53 L N 0.462 121.665 121.223 -0.034 0.000 2.591 53 L HA 0.486 4.816 4.340 -0.017 0.000 0.228 53 L C 0.865 177.728 176.870 -0.011 0.000 1.133 53 L CA 0.416 55.238 54.840 -0.029 0.000 0.880 53 L CB -0.015 42.014 42.059 -0.050 0.000 1.033 53 L HN 0.190 nan 8.230 nan 0.000 0.450 54 L N -0.151 121.069 121.223 -0.004 0.000 2.354 54 L HA 0.490 4.820 4.340 -0.017 0.000 0.264 54 L C -2.193 174.689 176.870 0.021 0.000 1.008 54 L CA -1.914 52.940 54.840 0.023 0.000 0.819 54 L CB 2.154 44.243 42.059 0.049 0.000 1.339 54 L HN -0.211 nan 8.230 nan 0.000 0.420 55 P HA 0.130 nan 4.420 nan 0.000 0.269 55 P C -2.260 175.054 177.300 0.023 0.000 1.209 55 P CA -1.122 61.991 63.100 0.023 0.000 0.776 55 P CB 0.047 31.762 31.700 0.026 0.000 0.876 56 P HA -0.184 nan 4.420 nan 0.000 0.219 56 P C 0.687 177.999 177.300 0.021 0.000 1.149 56 P CA 1.569 64.678 63.100 0.016 0.000 0.835 56 P CB 0.048 31.755 31.700 0.012 0.000 0.778 57 K N 0.523 120.938 120.400 0.025 0.000 2.295 57 K HA 0.145 4.455 4.320 -0.017 0.000 0.270 57 K C 0.005 176.625 176.600 0.034 0.000 1.011 57 K CA 0.021 56.325 56.287 0.028 0.000 0.953 57 K CB 0.309 32.826 32.500 0.029 0.000 0.956 57 K HN -0.030 nan 8.250 nan 0.000 0.477 58 I N 4.068 124.658 120.570 0.034 0.000 2.411 58 I HA 0.206 4.366 4.170 -0.017 0.000 0.284 58 I C 0.228 176.367 176.117 0.037 0.000 1.012 58 I CA -0.397 60.925 61.300 0.037 0.000 1.119 58 I CB 1.563 39.585 38.000 0.036 0.000 1.261 58 I HN 0.558 nan 8.210 nan 0.000 0.448 59 E N 3.727 123.950 120.200 0.038 0.000 2.254 59 E HA 0.535 4.875 4.350 -0.017 0.000 0.261 59 E C -0.096 176.540 176.600 0.061 0.000 1.051 59 E CA -0.617 55.811 56.400 0.047 0.000 0.902 59 E CB 1.807 31.538 29.700 0.052 0.000 1.168 59 E HN 0.590 nan 8.360 nan 0.000 0.423 60 T N -2.301 112.296 114.554 0.072 0.000 2.950 60 T HA 0.132 4.472 4.350 -0.017 0.000 0.288 60 T C 0.880 175.649 174.700 0.117 0.000 1.035 60 T CA -0.795 61.361 62.100 0.093 0.000 1.028 60 T CB 1.731 70.634 68.868 0.057 0.000 1.109 60 T HN 0.438 nan 8.240 nan 0.000 0.514 61 Q N -0.173 119.703 119.800 0.126 0.000 2.170 61 Q HA -0.179 4.151 4.340 -0.017 0.000 0.203 61 Q C 1.127 177.125 176.000 -0.004 0.000 0.976 61 Q CA 1.748 57.569 55.803 0.030 0.000 0.858 61 Q CB -0.209 28.367 28.738 -0.271 0.000 0.907 61 Q HN 0.742 nan 8.270 nan 0.000 0.433 62 D N 0.032 120.434 120.400 0.005 0.000 2.144 62 D HA -0.157 4.473 4.640 -0.017 0.000 0.199 62 D C 1.698 178.023 176.300 0.043 0.000 0.984 62 D CA 1.237 55.246 54.000 0.015 0.000 0.834 62 D CB -0.013 40.794 40.800 0.012 0.000 0.955 62 D HN 0.428 nan 8.370 nan 0.000 0.465 63 I N -1.063 119.537 120.570 0.051 0.000 2.716 63 I HA -0.067 4.093 4.170 -0.017 0.000 0.259 63 I C 1.880 178.039 176.117 0.071 0.000 1.172 63 I CA 0.574 61.910 61.300 0.061 0.000 1.478 63 I CB -0.583 37.450 38.000 0.055 0.000 1.104 63 I HN -0.053 nan 8.210 nan 0.000 0.439 64 Q N 1.704 121.545 119.800 0.067 0.000 2.084 64 Q HA -0.103 4.227 4.340 -0.017 0.000 0.202 64 Q C 2.528 178.563 176.000 0.059 0.000 0.978 64 Q CA 1.927 57.772 55.803 0.070 0.000 0.844 64 Q CB -0.145 28.641 28.738 0.080 0.000 0.898 64 Q HN 0.645 nan 8.270 nan 0.000 0.426 65 A N 0.525 123.361 122.820 0.027 0.000 2.014 65 A HA -0.094 4.216 4.320 -0.017 0.000 0.218 65 A C 1.933 179.585 177.584 0.113 0.000 1.163 65 A CA 0.518 52.544 52.037 -0.017 0.000 0.652 65 A CB -0.442 18.557 19.000 -0.002 0.000 0.808 65 A HN 0.350 nan 8.150 nan 0.000 0.449 66 L N -0.392 120.923 121.223 0.154 0.000 2.017 66 L HA -0.175 4.155 4.340 -0.017 0.000 0.208 66 L C 2.729 179.697 176.870 0.163 0.000 1.073 66 L CA 2.184 57.133 54.840 0.181 0.000 0.745 66 L CB -0.524 41.605 42.059 0.117 0.000 0.894 66 L HN 0.573 nan 8.230 nan 0.000 0.432 67 R N -0.749 119.832 120.500 0.134 0.000 2.081 67 R HA -0.262 4.068 4.340 -0.017 0.000 0.235 67 R C 2.386 178.784 176.300 0.163 0.000 1.131 67 R CA 1.974 58.150 56.100 0.126 0.000 0.960 67 R CB -0.589 29.780 30.300 0.116 0.000 0.856 67 R HN 0.307 nan 8.270 nan 0.000 0.436 68 F N 0.826 120.781 119.950 0.008 0.000 2.051 68 F HA -0.200 4.317 4.527 -0.016 0.000 0.296 68 F C 1.963 177.774 175.800 0.018 0.000 1.122 68 F CA 2.191 60.187 58.000 -0.007 0.000 1.201 68 F CB -0.359 38.489 39.000 -0.254 0.000 0.978 68 F HN 0.155 nan 8.300 nan 0.000 0.472 69 H N -0.814 118.499 119.070 0.406 0.000 2.422 69 H HA -0.131 4.415 4.556 -0.017 0.000 0.298 69 H C 2.209 177.584 175.328 0.078 0.000 1.098 69 H CA 1.568 57.761 56.048 0.243 0.000 1.315 69 H CB -0.102 29.783 29.762 0.205 0.000 1.382 69 H HN 0.116 nan 8.280 nan 0.000 0.523 70 R N 0.196 120.798 120.500 0.170 0.000 2.090 70 R HA -0.044 4.286 4.340 -0.017 0.000 0.228 70 R C 1.872 178.178 176.300 0.011 0.000 1.110 70 R CA 0.897 57.048 56.100 0.085 0.000 0.973 70 R CB 0.067 30.413 30.300 0.077 0.000 0.869 70 R HN 0.293 nan 8.270 nan 0.000 0.440 71 N N -0.115 118.567 118.700 -0.030 0.000 2.216 71 N HA -0.108 4.622 4.740 -0.017 0.000 0.183 71 N C 1.401 176.784 175.510 -0.213 0.000 1.017 71 N CA 0.719 53.688 53.050 -0.135 0.000 0.861 71 N CB -0.103 38.290 38.487 -0.155 0.000 0.986 71 N HN 0.099 nan 8.380 nan 0.000 0.428 72 L N 1.706 122.824 121.223 -0.176 0.000 2.109 72 L HA -0.053 4.277 4.340 -0.017 0.000 0.207 72 L C 1.940 178.785 176.870 -0.042 0.000 1.086 72 L CA 1.619 56.376 54.840 -0.138 0.000 0.760 72 L CB -0.535 41.412 42.059 -0.187 0.000 0.910 72 L HN 0.027 nan 8.230 nan 0.000 0.437 73 K N 0.050 120.450 120.400 -0.000 0.000 2.442 73 K HA -0.100 4.210 4.320 -0.017 0.000 0.198 73 K C 0.719 177.314 176.600 -0.009 0.000 1.044 73 K CA 0.954 57.253 56.287 0.019 0.000 0.948 73 K CB -0.115 32.409 32.500 0.040 0.000 0.762 73 K HN 0.269 nan 8.250 nan 0.000 0.472 77 S N 2.436 118.146 115.700 0.016 0.000 2.565 77 S HA 0.647 5.107 4.470 -0.017 0.000 0.290 77 S C -2.268 172.361 174.600 0.049 0.000 1.150 77 S CA -1.246 56.970 58.200 0.027 0.000 1.058 77 S CB 1.902 65.114 63.200 0.021 0.000 1.032 77 S HN 0.009 nan 8.310 nan 0.000 0.510 78 P HA -0.038 nan 4.420 nan 0.000 0.218 78 P C 1.443 178.819 177.300 0.127 0.000 1.149 78 P CA 0.370 63.524 63.100 0.090 0.000 0.817 78 P CB 0.045 31.784 31.700 0.066 0.000 0.785 79 L N 0.169 121.441 121.223 0.082 0.000 2.156 79 L HA -0.090 4.240 4.340 -0.017 0.000 0.208 79 L C 2.228 179.193 176.870 0.159 0.000 1.095 79 L CA 1.748 56.645 54.840 0.094 0.000 0.770 79 L CB -1.048 41.019 42.059 0.014 0.000 0.914 79 L HN -0.053 nan 8.230 nan 0.000 0.439 80 E N -0.732 119.531 120.200 0.105 0.000 2.204 80 E HA -0.212 4.128 4.350 -0.017 0.000 0.194 80 E C 1.866 178.541 176.600 0.126 0.000 0.989 80 E CA 0.884 57.336 56.400 0.086 0.000 0.824 80 E CB 0.104 29.821 29.700 0.029 0.000 0.756 80 E HN 0.515 nan 8.360 nan 0.000 0.477 81 K N -0.249 120.244 120.400 0.156 0.000 2.044 81 K HA -0.130 4.180 4.320 -0.017 0.000 0.204 81 K C 2.160 178.918 176.600 0.263 0.000 1.049 81 K CA 1.081 57.487 56.287 0.200 0.000 0.945 81 K CB -0.413 32.187 32.500 0.168 0.000 0.724 81 K HN 0.204 nan 8.250 nan 0.000 0.440 82 Y N 2.135 122.517 120.300 0.135 0.000 2.193 82 Y HA -0.226 4.313 4.550 -0.017 0.000 0.285 82 Y C 1.879 177.862 175.900 0.138 0.000 1.166 82 Y CA 1.410 59.592 58.100 0.137 0.000 1.181 82 Y CB -0.192 38.331 38.460 0.106 0.000 0.976 82 Y HN -0.051 nan 8.280 nan 0.000 0.520 83 I N -0.870 119.886 120.570 0.310 0.000 2.394 83 I HA -0.284 3.876 4.170 -0.017 0.000 0.251 83 I C 2.046 178.242 176.117 0.132 0.000 1.136 83 I CA 1.296 62.708 61.300 0.186 0.000 1.425 83 I CB -0.497 37.615 38.000 0.187 0.000 1.079 83 I HN 0.317 nan 8.210 nan 0.000 0.425 84 Y N 1.581 121.894 120.300 0.022 0.000 2.220 84 Y HA 0.014 4.554 4.550 -0.016 0.000 0.291 84 Y C 1.377 177.355 175.900 0.130 0.000 1.129 84 Y CA 0.370 58.484 58.100 0.024 0.000 1.161 84 Y CB -0.077 38.358 38.460 -0.042 0.000 0.997 84 Y HN 0.009 nan 8.280 nan 0.000 0.522 88 I N 2.027 122.497 120.570 -0.166 0.000 2.315 88 I HA -0.120 4.040 4.170 -0.017 0.000 0.248 88 I C 2.583 178.553 176.117 -0.245 0.000 1.117 88 I CA 1.839 63.061 61.300 -0.130 0.000 1.404 88 I CB -1.109 36.846 38.000 -0.074 0.000 1.071 88 I HN 0.434 nan 8.210 nan 0.000 0.419 89 Q N 1.039 120.466 119.800 -0.622 0.000 2.181 89 Q HA -0.208 4.122 4.340 -0.017 0.000 0.205 89 Q C 1.405 177.150 176.000 -0.424 0.000 0.980 89 Q CA 1.399 56.658 55.803 -0.906 0.000 0.862 89 Q CB 0.129 27.819 28.738 -1.747 0.000 0.905 89 Q HN 0.400 nan 8.270 nan 0.000 0.429 90 E N -0.118 119.891 120.200 -0.318 0.000 2.489 90 E HA -0.030 4.310 4.350 -0.017 0.000 0.193 90 E C 1.286 177.815 176.600 -0.119 0.000 1.057 90 E CA 0.297 56.582 56.400 -0.192 0.000 0.866 90 E CB 0.469 30.061 29.700 -0.179 0.000 0.916 90 E HN 0.450 nan 8.360 nan 0.000 0.500 91 R N 0.081 120.519 120.500 -0.104 0.000 2.215 91 R HA 0.101 4.431 4.340 -0.017 0.000 0.190 91 R C 0.206 176.497 176.300 -0.014 0.000 0.968 91 R CA 0.252 56.325 56.100 -0.044 0.000 1.122 91 R CB 0.515 30.800 30.300 -0.026 0.000 1.151 91 R HN -0.120 nan 8.270 nan 0.000 0.582 92 N N 1.164 119.857 118.700 -0.011 0.000 2.621 92 N HA 0.023 4.753 4.740 -0.017 0.000 0.271 92 N C -0.505 175.056 175.510 0.085 0.000 1.181 92 N CA -0.229 52.847 53.050 0.044 0.000 0.805 92 N CB 1.685 40.206 38.487 0.057 0.000 1.351 92 N HN 0.382 nan 8.380 nan 0.000 0.539 93 E N 2.633 122.902 120.200 0.115 0.000 2.058 93 E HA -0.204 4.136 4.350 -0.017 0.000 0.194 93 E C 0.827 177.674 176.600 0.412 0.000 0.997 93 E CA 1.386 57.916 56.400 0.216 0.000 0.801 93 E CB 0.285 30.119 29.700 0.223 0.000 0.746 93 E HN 0.477 nan 8.360 nan 0.000 0.450 94 K N -0.175 120.468 120.400 0.405 0.000 2.148 94 K HA -0.129 4.181 4.320 -0.017 0.000 0.204 94 K C 2.059 178.762 176.600 0.172 0.000 1.050 94 K CA 0.808 57.337 56.287 0.403 0.000 0.942 94 K CB -0.077 32.601 32.500 0.297 0.000 0.724 94 K HN 0.139 nan 8.250 nan 0.000 0.446 95 L N 0.284 121.583 121.223 0.128 0.000 2.156 95 L HA -0.041 4.289 4.340 -0.017 0.000 0.208 95 L C 1.732 178.546 176.870 -0.093 0.000 1.095 95 L CA 1.355 56.183 54.840 -0.020 0.000 0.770 95 L CB -0.596 41.476 42.059 0.022 0.000 0.914 95 L HN 0.097 nan 8.230 nan 0.000 0.439 96 F N -0.297 119.526 119.950 -0.213 0.000 2.075 96 F HA -0.271 4.246 4.527 -0.017 0.000 0.297 96 F C 2.052 177.599 175.800 -0.422 0.000 1.113 96 F CA 1.839 59.593 58.000 -0.409 0.000 1.218 96 F CB -0.752 37.958 39.000 -0.484 0.000 0.984 96 F HN 0.148 nan 8.300 nan 0.000 0.472 97 Y N -0.176 120.049 120.300 -0.126 0.000 2.439 97 Y HA -0.124 4.416 4.550 -0.016 0.000 0.292 97 Y C 2.502 178.299 175.900 -0.172 0.000 1.130 97 Y CA 1.070 59.067 58.100 -0.172 0.000 1.254 97 Y CB -0.436 38.177 38.460 0.255 0.000 1.000 97 Y HN 0.056 nan 8.280 nan 0.000 0.554 98 R N 1.000 121.460 120.500 -0.066 0.000 2.062 98 R HA -0.108 4.222 4.340 -0.017 0.000 0.229 98 R C 1.710 177.901 176.300 -0.182 0.000 1.128 98 R CA 1.694 57.717 56.100 -0.129 0.000 0.960 98 R CB -0.715 29.477 30.300 -0.180 0.000 0.855 98 R HN 0.185 nan 8.270 nan 0.000 0.432 99 I N 0.673 121.044 120.570 -0.332 0.000 2.315 99 I HA -0.179 3.981 4.170 -0.017 0.000 0.248 99 I C 1.963 177.922 176.117 -0.264 0.000 1.117 99 I CA 0.844 61.909 61.300 -0.391 0.000 1.404 99 I CB -1.156 36.287 38.000 -0.929 0.000 1.071 99 I HN 0.167 nan 8.210 nan 0.000 0.419 100 L N 0.756 121.750 121.223 -0.383 0.000 1.976 100 L HA -0.239 4.091 4.340 -0.017 0.000 0.209 100 L C 2.831 179.621 176.870 -0.134 0.000 1.071 100 L CA 1.987 56.647 54.840 -0.300 0.000 0.746 100 L CB -1.180 40.628 42.059 -0.418 0.000 0.890 100 L HN 0.357 nan 8.230 nan 0.000 0.432 101 Q N -0.663 119.079 119.800 -0.096 0.000 2.112 101 Q HA -0.275 4.055 4.340 -0.017 0.000 0.206 101 Q C 1.793 177.764 176.000 -0.047 0.000 0.987 101 Q CA 2.176 57.947 55.803 -0.053 0.000 0.858 101 Q CB -0.291 28.421 28.738 -0.043 0.000 0.905 101 Q HN 0.419 nan 8.270 nan 0.000 0.420 102 D N 0.406 120.784 120.400 -0.037 0.000 2.172 102 D HA -0.143 4.487 4.640 -0.017 0.000 0.196 102 D C 0.105 176.383 176.300 -0.037 0.000 0.999 102 D CA 1.605 55.596 54.000 -0.016 0.000 0.856 102 D CB 0.011 40.857 40.800 0.078 0.000 0.934 102 D HN 0.361 nan 8.370 nan 0.000 0.453 103 D N -1.272 119.116 120.400 -0.020 0.000 3.036 103 D HA 0.016 4.646 4.640 -0.017 0.000 0.244 103 D C 0.827 177.121 176.300 -0.010 0.000 1.337 103 D CA -0.288 53.700 54.000 -0.021 0.000 0.829 103 D CB -0.242 40.541 40.800 -0.029 0.000 1.478 103 D HN -0.035 nan 8.370 nan 0.000 0.570 104 I N 1.343 121.897 120.570 -0.027 0.000 2.335 104 I HA -0.153 4.007 4.170 -0.017 0.000 0.251 104 I C 2.021 178.128 176.117 -0.018 0.000 1.129 104 I CA 1.481 62.759 61.300 -0.036 0.000 1.402 104 I CB 0.200 38.166 38.000 -0.056 0.000 1.069 104 I HN 0.346 nan 8.210 nan 0.000 0.424 105 E N -0.251 119.944 120.200 -0.007 0.000 2.110 105 E HA -0.195 4.145 4.350 -0.017 0.000 0.193 105 E C 2.061 178.679 176.600 0.029 0.000 0.988 105 E CA 1.556 57.962 56.400 0.010 0.000 0.804 105 E CB 0.036 29.747 29.700 0.018 0.000 0.745 105 E HN 0.567 nan 8.360 nan 0.000 0.458 106 S N 0.397 116.116 115.700 0.032 0.000 2.406 106 S HA 0.063 4.522 4.470 -0.017 0.000 0.224 106 S C 1.142 175.783 174.600 0.069 0.000 1.030 106 S CA 0.185 58.416 58.200 0.051 0.000 0.958 106 S CB 0.003 63.234 63.200 0.053 0.000 0.811 106 S HN 0.125 nan 8.310 nan 0.000 0.489 110 I N -0.096 120.566 120.570 0.152 0.000 2.364 110 I HA 0.019 4.179 4.170 -0.017 0.000 0.241 110 I C 2.077 178.388 176.117 0.323 0.000 1.082 110 I CA 0.727 62.152 61.300 0.209 0.000 1.401 110 I CB -1.224 36.899 38.000 0.206 0.000 1.126 110 I HN -0.131 nan 8.210 nan 0.000 0.429 111 V N -0.249 119.831 119.914 0.277 0.000 2.913 111 V HA -0.167 3.943 4.120 -0.017 0.000 0.260 111 V C 0.932 177.265 176.094 0.399 0.000 1.098 111 V CA 1.349 63.832 62.300 0.305 0.000 1.121 111 V CB -0.323 31.593 31.823 0.156 0.000 0.714 111 V HN 0.390 nan 8.190 nan 0.000 0.487 112 Y N -0.574 119.817 120.300 0.151 0.000 3.175 112 Y HA 0.441 4.981 4.550 -0.017 0.000 0.294 112 Y C 0.592 176.528 175.900 0.060 0.000 1.750 112 Y CA -0.727 57.438 58.100 0.108 0.000 1.054 112 Y CB 1.070 39.582 38.460 0.087 0.000 1.465 112 Y HN -0.159 nan 8.280 nan 0.000 0.535 113 T N 4.390 118.707 114.554 -0.395 0.000 2.902 113 T HA 0.156 4.496 4.350 -0.017 0.000 0.301 113 T C -1.948 172.674 174.700 -0.129 0.000 1.012 113 T CA -0.902 61.004 62.100 -0.323 0.000 1.151 113 T CB 0.464 69.056 68.868 -0.459 0.000 0.946 113 T HN 0.444 nan 8.240 nan 0.000 0.542 114 P HA 0.142 nan 4.420 nan 0.000 0.252 114 P C 1.220 178.464 177.300 -0.094 0.000 1.218 114 P CA 0.248 63.274 63.100 -0.123 0.000 0.807 114 P CB 0.151 31.780 31.700 -0.119 0.000 1.072 115 T N -0.127 114.399 114.554 -0.046 0.000 2.962 115 T HA -0.074 4.266 4.350 -0.017 0.000 0.270 115 T C 1.762 176.374 174.700 -0.147 0.000 1.088 115 T CA 0.746 62.812 62.100 -0.057 0.000 1.127 115 T CB -0.792 68.097 68.868 0.034 0.000 0.883 115 T HN -0.084 nan 8.240 nan 0.000 0.493 116 V N 1.457 121.322 119.914 -0.081 0.000 2.515 116 V HA -0.012 4.098 4.120 -0.017 0.000 0.250 116 V C 2.497 178.488 176.094 -0.173 0.000 1.058 116 V CA 2.082 64.319 62.300 -0.105 0.000 1.064 116 V CB -0.855 31.001 31.823 0.055 0.000 0.675 116 V HN 0.564 nan 8.190 nan 0.000 0.461 117 G N -0.370 108.339 108.800 -0.151 0.000 2.403 117 G HA2 -0.211 3.739 3.960 -0.017 0.000 0.216 117 G HA3 -0.211 3.739 3.960 -0.017 0.000 0.216 117 G C 1.488 176.306 174.900 -0.138 0.000 1.154 117 G CA 0.963 45.981 45.100 -0.136 0.000 0.784 117 G HN 0.511 nan 8.290 nan 0.000 0.538 118 L N 1.374 122.508 121.223 -0.147 0.000 2.083 118 L HA 0.199 4.529 4.340 -0.017 0.000 0.209 118 L C 2.936 179.698 176.870 -0.179 0.000 1.083 118 L CA 2.135 56.893 54.840 -0.136 0.000 0.752 118 L CB -0.665 41.322 42.059 -0.119 0.000 0.899 118 L HN 0.204 nan 8.230 nan 0.000 0.433 119 A N -1.116 121.527 122.820 -0.294 0.000 1.858 119 A HA -0.234 4.076 4.320 -0.017 0.000 0.216 119 A C 2.428 179.906 177.584 -0.176 0.000 1.190 119 A CA 1.761 53.582 52.037 -0.359 0.000 0.617 119 A CB -1.558 16.922 19.000 -0.867 0.000 0.827 119 A HN 0.614 nan 8.150 nan 0.000 0.443 120 C N -0.573 118.605 119.300 -0.203 0.000 2.398 120 C HA -0.120 4.329 4.460 -0.017 0.000 0.276 120 C C 3.224 178.164 174.990 -0.084 0.000 1.222 120 C CA 1.576 60.478 59.018 -0.193 0.000 1.746 120 C CB -1.311 26.321 27.740 -0.181 0.000 2.039 120 C HN 0.631 nan 8.230 nan 0.000 0.470 121 S N -0.009 115.648 115.700 -0.071 0.000 2.423 121 S HA -0.206 4.254 4.470 -0.017 0.000 0.238 121 S C 1.208 175.782 174.600 -0.044 0.000 1.028 121 S CA 1.750 59.939 58.200 -0.019 0.000 1.000 121 S CB -0.391 62.780 63.200 -0.049 0.000 0.797 121 S HN 0.939 nan 8.310 nan 0.000 0.487 122 Q N -1.584 118.101 119.800 -0.192 0.000 2.458 122 Q HA 0.221 4.551 4.340 -0.017 0.000 0.332 122 Q C 0.151 175.882 176.000 -0.448 0.000 0.825 122 Q CA -0.453 55.114 55.803 -0.394 0.000 1.076 122 Q CB -0.466 28.077 28.738 -0.326 0.000 1.394 122 Q HN 0.254 nan 8.270 nan 0.000 0.393 123 Y N 1.882 121.694 120.300 -0.813 0.000 2.114 123 Y HA -0.094 4.446 4.550 -0.017 0.000 0.282 123 Y C 2.167 177.801 175.900 -0.443 0.000 1.165 123 Y CA 2.623 60.395 58.100 -0.547 0.000 1.148 123 Y CB -0.326 37.862 38.460 -0.452 0.000 0.972 123 Y HN 0.509 nan 8.280 nan 0.000 0.504 124 G N -2.202 106.100 108.800 -0.831 0.000 2.498 124 G HA2 -0.237 3.713 3.960 -0.017 0.000 0.219 124 G HA3 -0.237 3.713 3.960 -0.017 0.000 0.219 124 G C 1.187 176.197 174.900 0.183 0.000 1.119 124 G CA 1.029 46.099 45.100 -0.049 0.000 0.766 124 G HN 0.439 nan 8.290 nan 0.000 0.552 125 H N 0.141 119.104 119.070 -0.178 0.000 2.431 125 H HA 0.115 4.661 4.556 -0.017 0.000 0.295 125 H C 2.469 177.704 175.328 -0.155 0.000 1.038 125 H CA 0.654 56.552 56.048 -0.250 0.000 1.360 125 H CB -0.183 29.438 29.762 -0.236 0.000 1.433 125 H HN 0.532 nan 8.280 nan 0.000 0.536 126 I N -2.449 118.138 120.570 0.027 0.000 3.735 126 I HA 0.108 4.268 4.170 -0.017 0.000 0.310 126 I C 0.119 176.233 176.117 -0.005 0.000 1.270 126 I CA -0.208 61.099 61.300 0.012 0.000 1.207 126 I CB -0.454 37.567 38.000 0.035 0.000 1.013 126 I HN -0.148 nan 8.210 nan 0.000 0.452 127 F N 3.585 123.432 119.950 -0.170 0.000 2.590 127 F HA 0.157 4.674 4.527 -0.017 0.000 0.389 127 F C 1.178 176.911 175.800 -0.112 0.000 1.049 127 F CA 0.321 58.197 58.000 -0.207 0.000 1.199 127 F CB 0.404 39.278 39.000 -0.210 0.000 1.058 127 F HN 0.052 nan 8.300 nan 0.000 0.556 128 R N 4.739 124.807 120.500 -0.720 0.000 2.055 128 R HA 0.308 4.638 4.340 -0.017 0.000 0.190 128 R C -0.109 175.692 176.300 -0.831 0.000 1.443 128 R CA -0.139 55.653 56.100 -0.514 0.000 1.188 128 R CB 0.072 30.197 30.300 -0.291 0.000 1.068 128 R HN 0.473 nan 8.270 nan 0.000 0.475 129 R N 2.043 122.054 120.500 -0.816 0.000 2.670 129 R HA 0.410 4.740 4.340 -0.017 0.000 0.289 129 R C -2.439 173.541 176.300 -0.533 0.000 0.965 129 R CA -1.911 53.844 56.100 -0.575 0.000 0.899 129 R CB 1.721 31.864 30.300 -0.263 0.000 1.173 129 R HN 0.130 nan 8.270 nan 0.000 0.456 130 P HA 0.088 nan 4.420 nan 0.000 0.271 130 P C -1.184 176.234 177.300 0.197 0.000 1.218 130 P CA -0.078 63.190 63.100 0.280 0.000 0.780 130 P CB 0.869 32.857 31.700 0.479 0.000 0.901 131 K N 1.292 121.859 120.400 0.278 0.000 2.468 131 K HA 0.615 4.925 4.320 -0.017 0.000 0.252 131 K C -0.032 176.619 176.600 0.085 0.000 0.932 131 K CA -0.560 55.828 56.287 0.167 0.000 0.794 131 K CB 2.247 34.814 32.500 0.112 0.000 1.241 131 K HN 0.873 nan 8.250 nan 0.000 0.428 132 G N 1.517 110.388 108.800 0.118 0.000 2.760 132 G HA2 -0.217 3.733 3.960 -0.017 0.000 0.246 132 G HA3 -0.217 3.733 3.960 -0.017 0.000 0.246 132 G C -1.241 173.499 174.900 -0.267 0.000 1.359 132 G CA -0.970 44.040 45.100 -0.151 0.000 0.861 132 G HN 0.443 nan 8.290 nan 0.000 0.541 133 L N -0.281 120.613 121.223 -0.549 0.000 2.309 133 L HA 0.753 5.083 4.340 -0.017 0.000 0.282 133 L C -0.423 176.169 176.870 -0.464 0.000 1.036 133 L CA -0.749 53.875 54.840 -0.360 0.000 0.806 133 L CB 1.142 42.959 42.059 -0.404 0.000 1.220 133 L HN 0.474 nan 8.230 nan 0.000 0.429 134 F N 4.383 124.354 119.950 0.035 0.000 2.495 134 F HA 0.530 5.047 4.527 -0.016 0.000 0.327 134 F C 0.030 175.833 175.800 0.005 0.000 1.103 134 F CA -0.515 57.489 58.000 0.006 0.000 0.949 134 F CB 1.677 40.690 39.000 0.022 0.000 1.142 134 F HN 0.163 nan 8.300 nan 0.000 0.457 135 I N 2.827 123.481 120.570 0.141 0.000 2.503 135 I HA 0.247 4.407 4.170 -0.017 0.000 0.282 135 I C -0.548 175.608 176.117 0.064 0.000 1.059 135 I CA -0.422 60.929 61.300 0.086 0.000 1.081 135 I CB 1.710 39.727 38.000 0.029 0.000 1.210 135 I HN 0.611 nan 8.210 nan 0.000 0.450 136 S N 4.736 120.481 115.700 0.076 0.000 2.654 136 S HA 0.434 4.894 4.470 -0.017 0.000 0.283 136 S C 0.854 175.496 174.600 0.071 0.000 1.180 136 S CA -0.704 57.532 58.200 0.061 0.000 1.021 136 S CB 2.075 65.300 63.200 0.042 0.000 1.018 136 S HN 0.618 nan 8.310 nan 0.000 0.532 137 I N 1.543 122.159 120.570 0.077 0.000 2.657 137 I HA -0.098 4.062 4.170 -0.017 0.000 0.261 137 I C 2.021 178.191 176.117 0.087 0.000 1.212 137 I CA 1.152 62.508 61.300 0.092 0.000 1.453 137 I CB -0.259 37.804 38.000 0.105 0.000 1.092 137 I HN 0.748 nan 8.210 nan 0.000 0.452 138 S N -0.202 115.543 115.700 0.076 0.000 2.603 138 S HA -0.021 4.439 4.470 -0.017 0.000 0.220 138 S C 1.172 175.831 174.600 0.099 0.000 0.967 138 S CA 0.532 58.778 58.200 0.076 0.000 0.920 138 S CB -0.254 62.978 63.200 0.053 0.000 0.773 138 S HN 0.494 nan 8.310 nan 0.000 0.529 139 D N 1.549 122.017 120.400 0.115 0.000 2.395 139 D HA 0.045 4.675 4.640 -0.017 0.000 0.213 139 D C 0.189 176.610 176.300 0.202 0.000 1.110 139 D CA -0.068 54.032 54.000 0.166 0.000 0.835 139 D CB 0.296 41.174 40.800 0.130 0.000 0.965 139 D HN 0.521 nan 8.370 nan 0.000 0.505 140 R N 0.213 120.797 120.500 0.140 0.000 2.486 140 R HA 0.259 4.589 4.340 -0.017 0.000 0.303 140 R C 1.001 177.314 176.300 0.022 0.000 0.958 140 R CA 0.812 56.962 56.100 0.083 0.000 1.077 140 R CB -0.136 30.208 30.300 0.074 0.000 0.921 140 R HN -0.002 nan 8.270 nan 0.000 0.406 141 G N 2.054 110.804 108.800 -0.083 0.000 2.195 141 G HA2 -0.227 3.723 3.960 -0.017 0.000 0.224 141 G HA3 -0.227 3.723 3.960 -0.017 0.000 0.224 141 G C 0.258 174.822 174.900 -0.560 0.000 0.990 141 G CA 0.046 44.954 45.100 -0.320 0.000 0.639 141 G HN 0.809 nan 8.290 nan 0.000 0.514 142 H N -0.433 118.656 119.070 0.031 0.000 2.865 142 H HA 0.337 4.883 4.556 -0.017 0.000 0.247 142 H C 1.843 177.191 175.328 0.034 0.000 1.181 142 H CA 0.442 56.507 56.048 0.029 0.000 0.975 142 H CB 0.423 30.204 29.762 0.031 0.000 1.899 142 H HN 0.224 nan 8.280 nan 0.000 0.651 143 V N 0.869 120.844 119.914 0.102 0.000 2.490 143 V HA -0.241 3.869 4.120 -0.017 0.000 0.250 143 V C 2.710 178.839 176.094 0.059 0.000 1.061 143 V CA 1.748 64.103 62.300 0.092 0.000 1.064 143 V CB -0.292 31.578 31.823 0.079 0.000 0.670 143 V HN 0.185 nan 8.190 nan 0.000 0.461 144 R N 1.426 121.942 120.500 0.027 0.000 2.115 144 R HA -0.106 4.224 4.340 -0.017 0.000 0.230 144 R C 2.551 178.864 176.300 0.022 0.000 1.111 144 R CA 1.805 57.902 56.100 -0.006 0.000 0.976 144 R CB -0.936 29.350 30.300 -0.023 0.000 0.870 144 R HN 0.656 nan 8.270 nan 0.000 0.445 145 S N -0.710 115.028 115.700 0.063 0.000 2.406 145 S HA -0.076 4.384 4.470 -0.017 0.000 0.228 145 S C 1.933 176.581 174.600 0.080 0.000 1.020 145 S CA 0.983 59.226 58.200 0.071 0.000 0.965 145 S CB -0.292 62.967 63.200 0.098 0.000 0.798 145 S HN 0.231 nan 8.310 nan 0.000 0.488 146 I N 2.557 123.185 120.570 0.097 0.000 2.252 146 I HA -0.102 4.058 4.170 -0.017 0.000 0.245 146 I C 2.675 178.871 176.117 0.132 0.000 1.102 146 I CA 1.170 62.542 61.300 0.119 0.000 1.385 146 I CB -0.490 37.587 38.000 0.128 0.000 1.064 146 I HN 0.405 nan 8.210 nan 0.000 0.414 147 V N -2.101 117.866 119.914 0.088 0.000 2.358 147 V HA -0.214 3.896 4.120 -0.017 0.000 0.246 147 V C 1.951 178.109 176.094 0.108 0.000 1.047 147 V CA 1.909 64.256 62.300 0.077 0.000 1.035 147 V CB -1.019 30.779 31.823 -0.042 0.000 0.658 147 V HN 0.255 nan 8.190 nan 0.000 0.452 148 D N 0.882 121.311 120.400 0.049 0.000 2.309 148 D HA -0.110 4.520 4.640 -0.017 0.000 0.212 148 D C 1.797 178.156 176.300 0.098 0.000 0.968 148 D CA 1.007 55.031 54.000 0.040 0.000 0.882 148 D CB -0.419 40.389 40.800 0.013 0.000 0.918 148 D HN 0.490 nan 8.370 nan 0.000 0.503 149 N N -0.548 118.236 118.700 0.141 0.000 2.463 149 N HA -0.062 4.668 4.740 -0.017 0.000 0.181 149 N C -0.094 175.536 175.510 0.200 0.000 1.078 149 N CA -0.038 53.099 53.050 0.145 0.000 0.902 149 N CB 0.031 38.606 38.487 0.146 0.000 0.970 149 N HN 0.313 nan 8.380 nan 0.000 0.451 150 W N 3.286 124.623 121.300 0.061 0.000 2.368 150 W HA 0.088 4.738 4.660 -0.017 0.000 0.316 150 W C -1.400 175.168 176.519 0.082 0.000 1.375 150 W CA -1.474 55.919 57.345 0.079 0.000 1.261 150 W CB 0.935 30.468 29.460 0.121 0.000 1.298 150 W HN 0.100 nan 8.180 nan 0.000 0.539 151 P HA -0.186 nan 4.420 nan 0.000 0.217 151 P C -0.153 177.002 177.300 -0.241 0.000 1.148 151 P CA 1.583 64.452 63.100 -0.386 0.000 0.828 151 P CB 0.343 31.753 31.700 -0.483 0.000 0.783 152 E N 0.377 120.400 120.200 -0.294 0.000 2.259 152 E HA 0.115 4.455 4.350 -0.017 0.000 0.281 152 E C 0.930 177.737 176.600 0.345 0.000 1.027 152 E CA -0.143 56.302 56.400 0.075 0.000 0.838 152 E CB 0.042 29.836 29.700 0.157 0.000 1.066 152 E HN 0.296 nan 8.360 nan 0.000 0.401 153 N N 2.015 120.898 118.700 0.304 0.000 2.203 153 N HA -0.038 4.692 4.740 -0.017 0.000 0.207 153 N C 0.053 175.881 175.510 0.531 0.000 1.130 153 N CA -0.014 53.309 53.050 0.455 0.000 0.861 153 N CB 0.441 39.073 38.487 0.241 0.000 1.005 153 N HN 0.302 nan 8.380 nan 0.000 0.507 154 H N 1.056 120.240 119.070 0.189 0.000 2.591 154 H HA 0.348 4.893 4.556 -0.017 0.000 0.241 154 H C -0.879 174.377 175.328 -0.120 0.000 1.292 154 H CA -0.464 55.635 56.048 0.085 0.000 1.022 154 H CB -0.186 29.618 29.762 0.069 0.000 1.875 154 H HN -0.158 nan 8.280 nan 0.000 0.570 155 V N 1.853 121.400 119.914 -0.612 0.000 2.740 155 V HA 0.061 4.170 4.120 -0.017 0.000 0.303 155 V C 1.038 176.807 176.094 -0.541 0.000 1.054 155 V CA 0.488 62.359 62.300 -0.716 0.000 1.106 155 V CB 1.421 32.521 31.823 -1.206 0.000 0.957 155 V HN 0.589 nan 8.190 nan 0.000 0.486 156 K N 2.309 122.497 120.400 -0.352 0.000 2.511 156 K HA 0.407 4.717 4.320 -0.017 0.000 0.209 156 K C 0.093 176.626 176.600 -0.111 0.000 1.301 156 K CA 0.402 56.556 56.287 -0.223 0.000 0.967 156 K CB 1.570 33.956 32.500 -0.190 0.000 1.109 156 K HN 0.687 nan 8.250 nan 0.000 0.561 157 A N 1.361 124.115 122.820 -0.110 0.000 2.393 157 A HA 0.648 4.958 4.320 -0.017 0.000 0.306 157 A C -1.024 176.470 177.584 -0.149 0.000 1.050 157 A CA -0.505 51.523 52.037 -0.015 0.000 0.724 157 A CB 1.793 20.909 19.000 0.193 0.000 1.248 157 A HN -0.093 nan 8.150 nan 0.000 0.424 158 V N 2.257 122.094 119.914 -0.130 0.000 2.638 158 V HA 0.522 4.632 4.120 -0.017 0.000 0.306 158 V C -0.753 175.223 176.094 -0.196 0.000 1.052 158 V CA -0.520 61.658 62.300 -0.203 0.000 0.885 158 V CB 1.961 33.677 31.823 -0.178 0.000 0.999 158 V HN 0.699 nan 8.190 nan 0.000 0.424 159 V N 5.345 125.100 119.914 -0.266 0.000 2.376 159 V HA 0.501 4.611 4.120 -0.017 0.000 0.287 159 V C -0.308 175.631 176.094 -0.257 0.000 1.015 159 V CA -0.563 61.581 62.300 -0.260 0.000 0.834 159 V CB 1.805 33.445 31.823 -0.306 0.000 1.001 159 V HN 0.631 nan 8.190 nan 0.000 0.428 160 V N 4.979 124.722 119.914 -0.286 0.000 2.581 160 V HA 0.854 4.964 4.120 -0.017 0.000 0.303 160 V C -0.208 175.840 176.094 -0.078 0.000 1.041 160 V CA 0.320 62.440 62.300 -0.301 0.000 0.907 160 V CB 2.268 33.766 31.823 -0.542 0.000 0.994 160 V HN 0.927 nan 8.190 nan 0.000 0.442 161 T N 3.031 117.556 114.554 -0.047 0.000 2.864 161 T HA 0.511 4.851 4.350 -0.017 0.000 0.299 161 T C -0.779 173.796 174.700 -0.209 0.000 1.166 161 T CA 0.165 62.285 62.100 0.033 0.000 1.007 161 T CB 1.715 70.556 68.868 -0.045 0.000 1.219 161 T HN 0.958 nan 8.240 nan 0.000 0.506 162 D N -0.263 119.842 120.400 -0.491 0.000 2.563 162 D HA 0.218 4.848 4.640 -0.017 0.000 0.237 162 D C 1.239 177.378 176.300 -0.267 0.000 1.282 162 D CA 0.394 54.132 54.000 -0.438 0.000 0.816 162 D CB -0.421 39.953 40.800 -0.710 0.000 1.066 162 D HN 0.987 nan 8.370 nan 0.000 0.501 163 G N 1.513 110.198 108.800 -0.193 0.000 2.402 163 G HA2 -0.418 3.532 3.960 -0.017 0.000 0.300 163 G HA3 -0.418 3.532 3.960 -0.017 0.000 0.300 163 G C 0.696 175.532 174.900 -0.106 0.000 0.987 163 G CA 1.041 46.078 45.100 -0.105 0.000 0.881 163 G HN 0.529 nan 8.290 nan 0.000 0.512 164 E N -0.802 119.306 120.200 -0.153 0.000 2.190 164 E HA 0.060 4.400 4.350 -0.017 0.000 0.191 164 E C 1.774 178.334 176.600 -0.067 0.000 0.978 164 E CA 0.074 56.406 56.400 -0.115 0.000 0.839 164 E CB 0.094 29.712 29.700 -0.138 0.000 0.787 164 E HN 0.324 nan 8.360 nan 0.000 0.473 165 R N 1.375 121.846 120.500 -0.048 0.000 2.782 165 R HA 0.183 4.513 4.340 -0.017 0.000 0.293 165 R C -0.873 175.412 176.300 -0.026 0.000 1.333 165 R CA -0.416 55.669 56.100 -0.023 0.000 1.479 165 R CB 0.236 30.540 30.300 0.006 0.000 1.306 165 R HN 0.113 nan 8.270 nan 0.000 0.654 166 I N 3.981 124.527 120.570 -0.040 0.000 2.574 166 I HA -0.027 4.133 4.170 -0.017 0.000 0.291 166 I C 1.460 177.547 176.117 -0.050 0.000 1.131 166 I CA 0.734 62.006 61.300 -0.046 0.000 1.352 166 I CB -0.797 37.173 38.000 -0.050 0.000 1.431 166 I HN 0.573 nan 8.210 nan 0.000 0.543 167 L N 4.729 125.921 121.223 -0.051 0.000 7.010 167 L HA -0.292 4.038 4.340 -0.017 0.000 0.053 167 L C 1.337 178.178 176.870 -0.048 0.000 1.604 167 L CA 1.286 56.089 54.840 -0.061 0.000 1.640 167 L CB -1.171 40.837 42.059 -0.085 0.000 2.749 167 L HN 0.683 nan 8.230 nan 0.000 1.088 168 G N -0.678 108.091 108.800 -0.052 0.000 3.518 168 G HA2 0.417 4.367 3.960 -0.017 0.000 0.273 168 G HA3 0.417 4.367 3.960 -0.017 0.000 0.273 168 G C 0.456 175.330 174.900 -0.044 0.000 1.199 168 G CA -0.188 44.885 45.100 -0.044 0.000 0.899 168 G HN 0.186 nan 8.290 nan 0.000 0.533 169 L N 0.083 121.279 121.223 -0.045 0.000 2.640 169 L HA 0.365 4.695 4.340 -0.017 0.000 0.230 169 L C 1.706 178.553 176.870 -0.038 0.000 1.123 169 L CA 0.448 55.263 54.840 -0.041 0.000 0.900 169 L CB -0.634 41.398 42.059 -0.044 0.000 1.146 169 L HN 0.399 nan 8.230 nan 0.000 0.484 170 G N -0.169 108.608 108.800 -0.038 0.000 2.598 170 G HA2 -0.296 3.654 3.960 -0.017 0.000 0.244 170 G HA3 -0.296 3.654 3.960 -0.017 0.000 0.244 170 G C -0.141 174.733 174.900 -0.044 0.000 1.302 170 G CA -0.121 44.956 45.100 -0.040 0.000 0.903 170 G HN 0.194 nan 8.290 nan 0.000 0.575 171 D N 0.851 121.219 120.400 -0.053 0.000 2.363 171 D HA 0.262 4.892 4.640 -0.017 0.000 0.263 171 D C 1.295 177.557 176.300 -0.063 0.000 1.258 171 D CA 0.231 54.191 54.000 -0.066 0.000 0.907 171 D CB 0.211 40.963 40.800 -0.080 0.000 1.107 171 D HN 0.378 nan 8.370 nan 0.000 0.495 172 L N 3.239 124.439 121.223 -0.039 0.000 3.016 172 L HA 0.227 4.557 4.340 -0.017 0.000 0.267 172 L C 1.616 178.513 176.870 0.045 0.000 1.182 172 L CA -0.002 54.841 54.840 0.004 0.000 0.997 172 L CB 0.080 42.176 42.059 0.062 0.000 1.354 172 L HN 0.654 nan 8.230 nan 0.000 0.569 173 G N 0.837 109.640 108.800 0.005 0.000 2.634 173 G HA2 -0.367 3.583 3.960 -0.017 0.000 0.309 173 G HA3 -0.367 3.583 3.960 -0.017 0.000 0.309 173 G C 0.761 175.751 174.900 0.150 0.000 1.265 173 G CA 0.361 45.512 45.100 0.084 0.000 0.998 173 G HN -0.069 nan 8.290 nan 0.000 0.551 174 V N 0.480 120.527 119.914 0.221 0.000 3.141 174 V HA -0.023 4.087 4.120 -0.017 0.000 0.265 174 V C 2.129 178.424 176.094 0.335 0.000 1.126 174 V CA 2.157 64.556 62.300 0.166 0.000 1.141 174 V CB -0.741 31.044 31.823 -0.062 0.000 0.743 174 V HN 0.537 nan 8.190 nan 0.000 0.492 175 Y N 0.864 121.283 120.300 0.198 0.000 2.680 175 Y HA 0.070 4.610 4.550 -0.017 0.000 0.303 175 Y C 1.766 177.617 175.900 -0.082 0.000 1.166 175 Y CA -0.225 57.990 58.100 0.191 0.000 1.344 175 Y CB 0.099 38.678 38.460 0.199 0.000 1.002 175 Y HN 0.434 nan 8.280 nan 0.000 0.537 179 I N 2.115 122.613 120.570 -0.120 0.000 2.113 179 I HA -0.023 4.137 4.170 -0.017 0.000 0.238 179 I C -0.371 175.727 176.117 -0.032 0.000 1.070 179 I CA 1.455 62.730 61.300 -0.041 0.000 1.332 179 I CB -1.797 36.168 38.000 -0.059 0.000 1.044 179 I HN 0.041 nan 8.210 nan 0.000 0.402 180 P HA -0.046 nan 4.420 nan 0.000 0.225 180 P C 2.130 179.365 177.300 -0.107 0.000 1.148 180 P CA 0.759 63.785 63.100 -0.123 0.000 0.779 180 P CB 0.068 31.670 31.700 -0.162 0.000 0.780 181 V N 0.119 120.005 119.914 -0.047 0.000 2.283 181 V HA -0.106 4.004 4.120 -0.017 0.000 0.243 181 V C 2.617 178.736 176.094 0.041 0.000 1.039 181 V CA 2.531 64.829 62.300 -0.004 0.000 1.016 181 V CB -1.736 30.126 31.823 0.065 0.000 0.650 181 V HN 0.136 nan 8.190 nan 0.000 0.449 182 G N -0.421 108.439 108.800 0.101 0.000 2.448 182 G HA2 -0.210 3.740 3.960 -0.017 0.000 0.219 182 G HA3 -0.210 3.740 3.960 -0.017 0.000 0.219 182 G C 1.641 176.619 174.900 0.131 0.000 1.127 182 G CA 0.568 45.771 45.100 0.172 0.000 0.766 182 G HN 0.406 nan 8.290 nan 0.000 0.552 183 K N -0.083 120.357 120.400 0.066 0.000 2.103 183 K HA 0.153 4.463 4.320 -0.017 0.000 0.204 183 K C 2.371 179.013 176.600 0.070 0.000 1.052 183 K CA 0.333 56.635 56.287 0.025 0.000 0.945 183 K CB -0.276 32.109 32.500 -0.192 0.000 0.722 183 K HN 0.315 nan 8.250 nan 0.000 0.443 184 L N 0.604 121.754 121.223 -0.122 0.000 2.465 184 L HA -0.133 4.197 4.340 -0.017 0.000 0.224 184 L C 2.171 179.081 176.870 0.068 0.000 1.145 184 L CA 0.310 55.003 54.840 -0.244 0.000 0.834 184 L CB -0.275 41.605 42.059 -0.298 0.000 0.944 184 L HN 0.200 nan 8.230 nan 0.000 0.451 185 C N -0.619 118.778 119.300 0.161 0.000 2.485 185 C HA 0.004 4.454 4.460 -0.017 0.000 0.277 185 C C 2.413 177.561 174.990 0.264 0.000 1.376 185 C CA 0.059 59.250 59.018 0.289 0.000 1.759 185 C CB -0.461 27.439 27.740 0.266 0.000 1.970 185 C HN 0.451 nan 8.230 nan 0.000 0.509 186 L N -1.205 120.148 121.223 0.217 0.000 2.418 186 L HA 0.003 4.333 4.340 -0.017 0.000 0.218 186 L C 2.211 179.199 176.870 0.197 0.000 1.125 186 L CA 0.786 55.707 54.840 0.134 0.000 0.835 186 L CB -0.548 41.538 42.059 0.045 0.000 0.953 186 L HN 0.264 nan 8.230 nan 0.000 0.454 187 Y N 0.779 121.147 120.300 0.112 0.000 2.163 187 Y HA -0.215 4.325 4.550 -0.016 0.000 0.288 187 Y C 2.780 178.668 175.900 -0.021 0.000 1.136 187 Y CA 1.773 59.917 58.100 0.075 0.000 1.147 187 Y CB -0.532 37.972 38.460 0.073 0.000 0.987 187 Y HN 0.082 nan 8.280 nan 0.000 0.509 188 T N -0.826 113.797 114.554 0.115 0.000 2.894 188 T HA 0.004 4.344 4.350 -0.017 0.000 0.258 188 T C 2.118 176.804 174.700 -0.023 0.000 1.043 188 T CA 0.965 62.995 62.100 -0.117 0.000 1.141 188 T CB -0.527 67.982 68.868 -0.597 0.000 0.873 188 T HN 0.317 nan 8.240 nan 0.000 0.449 189 A N 0.165 123.044 122.820 0.098 0.000 2.070 189 A HA -0.044 4.266 4.320 -0.017 0.000 0.220 189 A C 2.310 179.903 177.584 0.015 0.000 1.159 189 A CA 1.233 53.336 52.037 0.110 0.000 0.656 189 A CB -0.857 18.200 19.000 0.095 0.000 0.800 189 A HN 0.652 nan 8.150 nan 0.000 0.453 190 C N -3.055 116.231 119.300 -0.022 0.000 2.553 190 C HA 0.553 5.003 4.460 -0.017 0.000 0.447 190 C C 2.499 177.446 174.990 -0.073 0.000 1.351 190 C CA 0.292 59.263 59.018 -0.078 0.000 2.354 190 C CB -0.259 27.382 27.740 -0.165 0.000 2.905 190 C HN 0.629 nan 8.230 nan 0.000 0.554 191 A N 0.100 122.877 122.820 -0.072 0.000 2.390 191 A HA 0.519 4.829 4.320 -0.017 0.000 0.232 191 A C 1.440 179.008 177.584 -0.027 0.000 1.233 191 A CA 0.914 52.906 52.037 -0.074 0.000 0.907 191 A CB -0.742 18.178 19.000 -0.133 0.000 0.967 191 A HN 1.262 nan 8.150 nan 0.000 0.512 192 G N 0.123 108.932 108.800 0.016 0.000 2.323 192 G HA2 -0.237 3.713 3.960 -0.017 0.000 0.292 192 G HA3 -0.237 3.713 3.960 -0.017 0.000 0.292 192 G C -0.055 174.895 174.900 0.082 0.000 1.040 192 G CA 0.540 45.698 45.100 0.096 0.000 0.942 192 G HN 0.436 nan 8.290 nan 0.000 0.506 193 I N -0.305 120.268 120.570 0.005 0.000 2.472 193 I HA 0.323 4.482 4.170 -0.017 0.000 0.290 193 I C 1.305 177.335 176.117 -0.145 0.000 1.016 193 I CA -0.722 60.571 61.300 -0.011 0.000 1.348 193 I CB 0.822 38.858 38.000 0.060 0.000 1.417 193 I HN 0.161 nan 8.210 nan 0.000 0.521 194 R N 6.918 127.331 120.500 -0.144 0.000 2.421 194 R HA 0.062 4.392 4.340 -0.017 0.000 0.305 194 R C -1.671 174.387 176.300 -0.404 0.000 1.039 194 R CA -1.017 54.867 56.100 -0.360 0.000 1.003 194 R CB -0.058 30.170 30.300 -0.120 0.000 0.959 194 R HN 0.389 nan 8.270 nan 0.000 0.427 195 P HA -0.237 nan 4.420 nan 0.000 0.216 195 P C 0.583 177.773 177.300 -0.183 0.000 1.153 195 P CA 1.363 64.224 63.100 -0.399 0.000 0.858 195 P CB 0.108 31.527 31.700 -0.469 0.000 0.789 196 D N -1.191 119.112 120.400 -0.162 0.000 2.392 196 D HA -0.142 4.488 4.640 -0.017 0.000 0.228 196 D C 1.213 177.499 176.300 -0.022 0.000 1.003 196 D CA 0.694 54.668 54.000 -0.043 0.000 0.917 196 D CB -0.466 40.324 40.800 -0.016 0.000 0.890 196 D HN 0.179 nan 8.370 nan 0.000 0.532 197 R N -0.466 119.986 120.500 -0.080 0.000 2.397 197 R HA 0.218 4.548 4.340 -0.017 0.000 0.241 197 R C -0.148 176.064 176.300 -0.146 0.000 0.914 197 R CA -0.177 55.855 56.100 -0.114 0.000 1.071 197 R CB 0.324 30.560 30.300 -0.107 0.000 1.116 197 R HN 0.145 nan 8.270 nan 0.000 0.524 198 C N 1.514 120.743 119.300 -0.118 0.000 2.411 198 C HA 0.617 5.067 4.460 -0.017 0.000 0.330 198 C C -0.236 174.649 174.990 -0.174 0.000 1.224 198 C CA -1.003 57.917 59.018 -0.164 0.000 1.770 198 C CB 1.167 28.803 27.740 -0.172 0.000 2.297 198 C HN 0.289 nan 8.230 nan 0.000 0.507 199 L N 6.042 127.087 121.223 -0.297 0.000 2.441 199 L HA 0.630 4.960 4.340 -0.017 0.000 0.270 199 L C -2.707 173.910 176.870 -0.422 0.000 0.973 199 L CA -1.494 53.080 54.840 -0.442 0.000 0.842 199 L CB 1.914 43.582 42.059 -0.652 0.000 1.239 199 L HN 0.419 nan 8.230 nan 0.000 0.406 200 P HA 0.385 nan 4.420 nan 0.000 0.292 200 P C -1.389 175.671 177.300 -0.399 0.000 1.287 200 P CA -0.308 62.591 63.100 -0.335 0.000 0.800 200 P CB 1.782 33.336 31.700 -0.245 0.000 0.945 201 V N 3.325 123.036 119.914 -0.339 0.000 2.588 201 V HA 0.390 4.499 4.120 -0.017 0.000 0.304 201 V C -0.114 175.785 176.094 -0.325 0.000 1.042 201 V CA -0.585 61.505 62.300 -0.350 0.000 0.877 201 V CB 2.155 33.808 31.823 -0.283 0.000 0.996 201 V HN 0.695 nan 8.190 nan 0.000 0.425 202 C N 6.514 125.635 119.300 -0.297 0.000 2.319 202 C HA 0.723 5.173 4.460 -0.017 0.000 0.323 202 C C -0.187 174.741 174.990 -0.102 0.000 1.277 202 C CA -0.442 58.483 59.018 -0.154 0.000 1.517 202 C CB -0.421 27.319 27.740 0.001 0.000 2.206 202 C HN 0.815 nan 8.230 nan 0.000 0.486 203 I N 5.204 125.688 120.570 -0.143 0.000 2.307 203 I HA 0.265 4.425 4.170 -0.017 0.000 0.289 203 I C -0.254 175.851 176.117 -0.020 0.000 1.021 203 I CA 0.243 61.479 61.300 -0.106 0.000 1.224 203 I CB 0.826 38.731 38.000 -0.159 0.000 1.376 203 I HN 0.561 nan 8.210 nan 0.000 0.470 204 D N 6.257 126.674 120.400 0.029 0.000 2.359 204 D HA 0.271 4.901 4.640 -0.017 0.000 0.230 204 D C 0.577 176.911 176.300 0.057 0.000 1.118 204 D CA -0.253 53.771 54.000 0.039 0.000 0.844 204 D CB 1.409 42.226 40.800 0.027 0.000 1.059 204 D HN 0.346 nan 8.370 nan 0.000 0.493 205 V N 1.520 121.474 119.914 0.067 0.000 3.380 205 V HA 0.692 4.802 4.120 -0.017 0.000 0.307 205 V C 0.879 176.999 176.094 0.043 0.000 1.434 205 V CA 0.306 62.662 62.300 0.093 0.000 1.075 205 V CB -0.287 31.646 31.823 0.183 0.000 0.954 205 V HN 0.679 nan 8.190 nan 0.000 0.444 206 G N -0.350 108.468 108.800 0.030 0.000 2.384 206 G HA2 0.308 4.258 3.960 -0.017 0.000 0.668 206 G HA3 0.308 4.258 3.960 -0.017 0.000 0.668 206 G C -0.550 174.336 174.900 -0.023 0.000 1.280 206 G CA 0.064 45.171 45.100 0.012 0.000 0.992 206 G HN 1.040 nan 8.290 nan 0.000 0.512 207 T N -1.528 112.986 114.554 -0.065 0.000 2.853 207 T HA 0.595 4.935 4.350 -0.017 0.000 0.311 207 T C -0.844 173.782 174.700 -0.125 0.000 1.307 207 T CA 0.273 62.301 62.100 -0.120 0.000 1.019 207 T CB 1.855 70.592 68.868 -0.219 0.000 1.264 207 T HN 0.408 nan 8.240 nan 0.000 0.497 208 D N 1.415 121.741 120.400 -0.122 0.000 2.398 208 D HA 0.166 4.796 4.640 -0.017 0.000 0.210 208 D C 0.250 176.481 176.300 -0.114 0.000 1.094 208 D CA -0.002 53.937 54.000 -0.102 0.000 0.839 208 D CB 0.260 41.010 40.800 -0.083 0.000 0.963 208 D HN 0.381 nan 8.370 nan 0.000 0.506 209 N N 2.385 120.992 118.700 -0.156 0.000 2.421 209 N HA -0.008 4.722 4.740 -0.017 0.000 0.260 209 N C 1.624 177.032 175.510 -0.170 0.000 1.173 209 N CA -0.078 52.877 53.050 -0.158 0.000 0.960 209 N CB 0.279 38.651 38.487 -0.192 0.000 1.273 209 N HN 0.201 nan 8.380 nan 0.000 0.497 210 I N 1.873 122.377 120.570 -0.110 0.000 2.264 210 I HA -0.235 3.925 4.170 -0.017 0.000 0.248 210 I C 1.511 177.578 176.117 -0.084 0.000 1.111 210 I CA 1.422 62.671 61.300 -0.086 0.000 1.382 210 I CB -0.389 37.579 38.000 -0.055 0.000 1.060 210 I HN 0.341 nan 8.210 nan 0.000 0.418 211 A N 1.968 124.740 122.820 -0.081 0.000 1.940 211 A HA -0.124 4.186 4.320 -0.017 0.000 0.219 211 A C 2.390 179.924 177.584 -0.084 0.000 1.176 211 A CA 1.794 53.798 52.037 -0.054 0.000 0.631 211 A CB -0.850 18.128 19.000 -0.038 0.000 0.814 211 A HN 0.594 nan 8.150 nan 0.000 0.446 212 L N -0.924 120.171 121.223 -0.214 0.000 2.072 212 L HA -0.070 4.260 4.340 -0.017 0.000 0.205 212 L C 2.426 179.080 176.870 -0.360 0.000 1.079 212 L CA 0.732 55.318 54.840 -0.424 0.000 0.752 212 L CB -0.387 41.162 42.059 -0.850 0.000 0.906 212 L HN 0.367 nan 8.230 nan 0.000 0.436 213 L N 0.244 121.314 121.223 -0.254 0.000 2.261 213 L HA -0.206 4.124 4.340 -0.017 0.000 0.216 213 L C 1.724 178.693 176.870 0.165 0.000 1.114 213 L CA 1.336 56.170 54.840 -0.009 0.000 0.777 213 L CB -0.262 41.776 42.059 -0.036 0.000 0.910 213 L HN 0.373 nan 8.230 nan 0.000 0.440 214 K N -2.215 118.225 120.400 0.067 0.000 2.414 214 K HA 0.189 4.499 4.320 -0.017 0.000 0.204 214 K C -0.160 176.497 176.600 0.094 0.000 1.026 214 K CA -0.291 56.025 56.287 0.048 0.000 1.108 214 K CB 0.209 32.712 32.500 0.005 0.000 0.855 214 K HN -0.152 nan 8.250 nan 0.000 0.517 215 D N 2.427 122.935 120.400 0.181 0.000 2.280 215 D HA 0.126 4.756 4.640 -0.017 0.000 0.243 215 D C -1.481 174.993 176.300 0.290 0.000 1.129 215 D CA -2.563 51.578 54.000 0.234 0.000 0.848 215 D CB 1.502 42.450 40.800 0.246 0.000 1.107 215 D HN -0.039 nan 8.370 nan 0.000 0.471 216 P HA -0.054 nan 4.420 nan 0.000 0.230 216 P C 0.697 177.879 177.300 -0.196 0.000 1.158 216 P CA 0.608 63.625 63.100 -0.138 0.000 0.769 216 P CB 0.065 31.502 31.700 -0.439 0.000 0.807 217 F N -2.528 117.585 119.950 0.272 0.000 2.721 217 F HA 0.207 4.724 4.527 -0.017 0.000 0.301 217 F C 1.641 177.626 175.800 0.310 0.000 1.096 217 F CA -1.003 57.154 58.000 0.262 0.000 1.308 217 F CB -0.886 38.295 39.000 0.301 0.000 1.086 217 F HN -0.167 nan 8.300 nan 0.000 0.587 221 L N 0.875 122.025 121.223 -0.121 0.000 2.360 221 L HA 0.405 4.735 4.340 -0.017 0.000 0.276 221 L C -0.324 176.591 176.870 0.075 0.000 1.121 221 L CA -0.507 54.330 54.840 -0.005 0.000 0.845 221 L CB 0.215 42.293 42.059 0.031 0.000 1.143 221 L HN 0.469 nan 8.230 nan 0.000 0.452 222 Y N 4.256 124.622 120.300 0.110 0.000 2.532 222 Y HA 0.265 4.805 4.550 -0.016 0.000 0.337 222 Y C 0.506 176.415 175.900 0.015 0.000 1.274 222 Y CA -0.181 57.960 58.100 0.068 0.000 1.817 222 Y CB -0.305 38.178 38.460 0.039 0.000 1.769 222 Y HN 0.588 nan 8.280 nan 0.000 0.447 223 Q N -0.310 119.553 119.800 0.106 0.000 2.522 223 Q HA 0.477 4.807 4.340 -0.017 0.000 0.285 223 Q C -1.427 174.578 176.000 0.007 0.000 0.982 223 Q CA -1.369 54.468 55.803 0.056 0.000 0.805 223 Q CB 1.645 30.416 28.738 0.055 0.000 1.457 223 Q HN 0.090 nan 8.270 nan 0.000 0.394 224 K N 1.040 121.436 120.400 -0.007 0.000 2.219 224 K HA 0.244 4.554 4.320 -0.017 0.000 0.258 224 K C -0.252 176.327 176.600 -0.035 0.000 1.008 224 K CA -0.653 55.614 56.287 -0.034 0.000 0.928 224 K CB 0.620 33.100 32.500 -0.033 0.000 0.983 224 K HN 0.521 nan 8.250 nan 0.000 0.484 225 R N 2.205 122.669 120.500 -0.060 0.000 2.488 225 R HA -0.116 4.214 4.340 -0.017 0.000 0.317 225 R C 0.007 176.262 176.300 -0.075 0.000 0.941 225 R CA 0.284 56.337 56.100 -0.078 0.000 1.076 225 R CB 0.023 30.253 30.300 -0.117 0.000 0.917 225 R HN 0.490 nan 8.270 nan 0.000 0.407 226 D N 3.590 123.963 120.400 -0.046 0.000 2.371 226 D HA -0.012 4.617 4.640 -0.017 0.000 0.256 226 D C 0.013 176.262 176.300 -0.085 0.000 1.193 226 D CA 0.314 54.304 54.000 -0.017 0.000 0.881 226 D CB 0.721 41.555 40.800 0.056 0.000 1.143 226 D HN 0.506 nan 8.370 nan 0.000 0.473 227 R N 2.098 122.557 120.500 -0.067 0.000 2.577 227 R HA 0.119 4.449 4.340 -0.017 0.000 0.344 227 R C 0.558 176.877 176.300 0.031 0.000 1.037 227 R CA -0.283 55.757 56.100 -0.100 0.000 1.102 227 R CB 0.664 30.899 30.300 -0.109 0.000 1.313 227 R HN 0.539 nan 8.270 nan 0.000 0.561 228 T N -2.793 111.813 114.554 0.087 0.000 2.833 228 T HA 0.048 4.388 4.350 -0.017 0.000 0.292 228 T C 1.190 176.004 174.700 0.190 0.000 1.031 228 T CA -0.531 61.638 62.100 0.115 0.000 0.937 228 T CB 0.943 69.865 68.868 0.090 0.000 1.256 228 T HN -0.143 nan 8.240 nan 0.000 0.551 229 Q N -0.417 119.476 119.800 0.155 0.000 2.291 229 Q HA -0.052 4.277 4.340 -0.017 0.000 0.206 229 Q C 2.376 178.483 176.000 0.179 0.000 0.976 229 Q CA 1.404 57.308 55.803 0.169 0.000 0.875 229 Q CB -0.584 28.225 28.738 0.119 0.000 0.927 229 Q HN 0.753 nan 8.270 nan 0.000 0.450 230 Q N -1.589 118.309 119.800 0.164 0.000 2.297 230 Q HA -0.213 4.117 4.340 -0.017 0.000 0.208 230 Q C 1.230 177.352 176.000 0.204 0.000 0.981 230 Q CA 1.276 57.170 55.803 0.152 0.000 0.876 230 Q CB -0.060 28.755 28.738 0.128 0.000 0.921 230 Q HN 0.542 nan 8.270 nan 0.000 0.446 231 Y N 0.960 121.334 120.300 0.124 0.000 2.206 231 Y HA -0.146 4.394 4.550 -0.017 0.000 0.292 231 Y C 1.494 177.524 175.900 0.216 0.000 1.123 231 Y CA 1.519 59.715 58.100 0.160 0.000 1.142 231 Y CB -0.010 38.554 38.460 0.173 0.000 1.006 231 Y HN 0.052 nan 8.280 nan 0.000 0.518 232 D N 0.459 120.985 120.400 0.210 0.000 2.144 232 D HA -0.208 4.422 4.640 -0.017 0.000 0.199 232 D C 2.017 178.365 176.300 0.080 0.000 0.984 232 D CA 1.635 55.728 54.000 0.155 0.000 0.834 232 D CB -0.624 40.325 40.800 0.248 0.000 0.955 232 D HN 0.666 nan 8.370 nan 0.000 0.465 233 D N 0.499 120.954 120.400 0.092 0.000 2.104 233 D HA -0.182 4.448 4.640 -0.017 0.000 0.194 233 D C 2.226 178.549 176.300 0.038 0.000 0.994 233 D CA 0.689 54.731 54.000 0.070 0.000 0.830 233 D CB -0.354 40.489 40.800 0.072 0.000 0.959 233 D HN 0.130 nan 8.370 nan 0.000 0.452 234 L N 0.805 122.040 121.223 0.021 0.000 1.989 234 L HA -0.188 4.142 4.340 -0.017 0.000 0.211 234 L C 2.611 179.461 176.870 -0.033 0.000 1.071 234 L CA 1.350 56.193 54.840 0.004 0.000 0.749 234 L CB -0.651 41.416 42.059 0.014 0.000 0.890 234 L HN 0.103 nan 8.230 nan 0.000 0.431 235 I N -0.343 120.140 120.570 -0.145 0.000 2.248 235 I HA -0.306 3.854 4.170 -0.017 0.000 0.248 235 I C 2.132 178.204 176.117 -0.074 0.000 1.107 235 I CA 1.451 62.635 61.300 -0.194 0.000 1.373 235 I CB -1.434 36.278 38.000 -0.480 0.000 1.055 235 I HN 0.344 nan 8.210 nan 0.000 0.418 236 D N 0.253 120.653 120.400 0.001 0.000 2.117 236 D HA -0.162 4.468 4.640 -0.017 0.000 0.198 236 D C 2.244 178.546 176.300 0.002 0.000 0.982 236 D CA 0.840 54.875 54.000 0.058 0.000 0.828 236 D CB -0.046 40.834 40.800 0.134 0.000 0.967 236 D HN 0.331 nan 8.370 nan 0.000 0.464 237 E N -0.846 119.364 120.200 0.017 0.000 2.150 237 E HA -0.116 4.224 4.350 -0.017 0.000 0.193 237 E C 0.734 177.324 176.600 -0.017 0.000 0.985 237 E CA 0.071 56.473 56.400 0.004 0.000 0.814 237 E CB 0.049 29.761 29.700 0.020 0.000 0.752 237 E HN 0.209 nan 8.360 nan 0.000 0.466 241 A N 2.942 125.620 122.820 -0.237 0.000 1.884 241 A HA -0.207 4.103 4.320 -0.017 0.000 0.219 241 A C 2.056 179.458 177.584 -0.304 0.000 1.197 241 A CA 1.967 53.869 52.037 -0.226 0.000 0.637 241 A CB -0.667 18.216 19.000 -0.196 0.000 0.827 241 A HN 0.250 nan 8.150 nan 0.000 0.450 242 I N 0.413 120.694 120.570 -0.482 0.000 2.069 242 I HA -0.274 3.886 4.170 -0.017 0.000 0.237 242 I C 2.950 178.922 176.117 -0.243 0.000 1.053 242 I CA 2.564 63.600 61.300 -0.440 0.000 1.311 242 I CB -1.617 35.938 38.000 -0.742 0.000 1.030 242 I HN 0.630 nan 8.210 nan 0.000 0.398 243 T N -2.150 112.257 114.554 -0.244 0.000 2.881 243 T HA -0.183 4.157 4.350 -0.017 0.000 0.270 243 T C 1.601 176.261 174.700 -0.067 0.000 1.068 243 T CA 1.371 63.419 62.100 -0.086 0.000 1.131 243 T CB -0.343 68.541 68.868 0.027 0.000 0.871 243 T HN 0.213 nan 8.240 nan 0.000 0.479 244 D N 0.951 121.282 120.400 -0.114 0.000 2.117 244 D HA -0.042 4.588 4.640 -0.017 0.000 0.197 244 D C 2.313 178.523 176.300 -0.150 0.000 0.987 244 D CA 0.867 54.806 54.000 -0.103 0.000 0.829 244 D CB -0.192 40.542 40.800 -0.109 0.000 0.961 244 D HN 0.410 nan 8.370 nan 0.000 0.460 245 R N -0.935 119.401 120.500 -0.272 0.000 2.140 245 R HA -0.013 4.317 4.340 -0.017 0.000 0.213 245 R C 1.025 177.022 176.300 -0.505 0.000 1.059 245 R CA 0.529 56.350 56.100 -0.465 0.000 1.000 245 R CB 0.302 30.142 30.300 -0.767 0.000 0.910 245 R HN 0.276 nan 8.270 nan 0.000 0.455 246 Y N -1.103 119.167 120.300 -0.050 0.000 2.527 246 Y HA 0.351 4.890 4.550 -0.017 0.000 0.247 246 Y C 0.442 176.323 175.900 -0.031 0.000 1.138 246 Y CA -0.020 58.059 58.100 -0.035 0.000 1.228 246 Y CB 1.766 40.181 38.460 -0.075 0.000 1.252 246 Y HN 0.182 nan 8.280 nan 0.000 0.531 247 G N 0.542 109.393 108.800 0.085 0.000 2.617 247 G HA2 -0.144 3.806 3.960 -0.017 0.000 0.686 247 G HA3 -0.144 3.806 3.960 -0.017 0.000 0.686 247 G C -0.027 174.902 174.900 0.048 0.000 1.214 247 G CA -0.967 44.168 45.100 0.059 0.000 0.796 247 G HN 0.007 nan 8.290 nan 0.000 0.654 248 R N 0.412 120.935 120.500 0.037 0.000 2.285 248 R HA -0.061 4.269 4.340 -0.017 0.000 0.213 248 R C 1.660 177.988 176.300 0.047 0.000 1.068 248 R CA 1.639 57.774 56.100 0.059 0.000 1.004 248 R CB -0.306 29.994 30.300 0.001 0.000 0.873 248 R HN 0.701 nan 8.270 nan 0.000 0.467 249 N N -1.324 117.381 118.700 0.009 0.000 2.275 249 N HA 0.031 4.761 4.740 -0.017 0.000 0.236 249 N C -0.653 174.869 175.510 0.021 0.000 1.154 249 N CA -0.234 52.813 53.050 -0.004 0.000 0.866 249 N CB 0.552 39.009 38.487 -0.051 0.000 1.093 249 N HN -0.269 nan 8.380 nan 0.000 0.515 250 T N 1.268 115.836 114.554 0.022 0.000 2.902 250 T HA -0.001 4.339 4.350 -0.017 0.000 0.301 250 T C 0.241 174.952 174.700 0.017 0.000 1.012 250 T CA -0.247 61.849 62.100 -0.006 0.000 1.151 250 T CB 0.676 69.529 68.868 -0.026 0.000 0.946 250 T HN 0.248 nan 8.240 nan 0.000 0.542 251 L N 4.781 126.025 121.223 0.035 0.000 2.418 251 L HA 0.325 4.655 4.340 -0.017 0.000 0.274 251 L C -0.566 176.360 176.870 0.092 0.000 1.135 251 L CA 0.048 54.956 54.840 0.114 0.000 0.870 251 L CB 0.103 42.261 42.059 0.165 0.000 1.154 251 L HN 0.652 nan 8.230 nan 0.000 0.462 252 I N 5.267 125.911 120.570 0.124 0.000 2.390 252 I HA 0.189 4.349 4.170 -0.017 0.000 0.283 252 I C -0.019 176.146 176.117 0.080 0.000 1.016 252 I CA -0.184 61.129 61.300 0.021 0.000 1.151 252 I CB 1.602 39.556 38.000 -0.076 0.000 1.293 252 I HN 0.551 nan 8.210 nan 0.000 0.458 253 Q N 6.983 126.770 119.800 -0.022 0.000 2.398 253 Q HA 0.383 4.713 4.340 -0.017 0.000 0.251 253 Q C -1.273 174.546 176.000 -0.301 0.000 0.999 253 Q CA -0.613 55.039 55.803 -0.251 0.000 0.874 253 Q CB 0.642 29.314 28.738 -0.110 0.000 1.215 253 Q HN 0.405 nan 8.270 nan 0.000 0.470 254 F N 2.669 122.362 119.950 -0.428 0.000 2.495 254 F HA 0.210 4.727 4.527 -0.017 0.000 0.365 254 F C 0.542 176.159 175.800 -0.306 0.000 1.090 254 F CA 0.160 57.928 58.000 -0.386 0.000 1.235 254 F CB 0.936 39.626 39.000 -0.516 0.000 1.119 254 F HN 0.606 nan 8.300 nan 0.000 0.562 255 E N 1.834 122.060 120.200 0.043 0.000 2.314 255 E HA 0.274 4.614 4.350 -0.017 0.000 0.272 255 E C -1.286 175.437 176.600 0.206 0.000 0.884 255 E CA -0.632 55.789 56.400 0.035 0.000 0.753 255 E CB 0.989 30.647 29.700 -0.070 0.000 1.213 255 E HN 0.454 nan 8.360 nan 0.000 0.432 256 D N 2.701 123.177 120.400 0.126 0.000 2.810 256 D HA -0.236 4.394 4.640 -0.017 0.000 0.224 256 D C -0.883 175.536 176.300 0.197 0.000 1.222 256 D CA 1.060 55.130 54.000 0.116 0.000 0.698 256 D CB -0.877 39.940 40.800 0.028 0.000 0.961 256 D HN 0.203 nan 8.370 nan 0.000 0.403 257 F N 0.223 120.187 119.950 0.023 0.000 2.518 257 F HA 0.583 5.100 4.527 -0.015 0.000 0.338 257 F C 1.737 177.551 175.800 0.024 0.000 1.065 257 F CA -0.275 57.769 58.000 0.074 0.000 1.012 257 F CB 0.842 39.939 39.000 0.161 0.000 1.297 257 F HN 0.005 nan 8.300 nan 0.000 0.489 258 G N 1.013 109.919 108.800 0.175 0.000 2.594 258 G HA2 0.003 3.953 3.960 -0.017 0.000 0.243 258 G HA3 0.003 3.953 3.960 -0.017 0.000 0.243 258 G C 0.856 175.826 174.900 0.116 0.000 1.229 258 G CA -0.328 44.831 45.100 0.099 0.000 0.843 258 G HN 0.717 nan 8.290 nan 0.000 0.578 259 N N 0.234 119.001 118.700 0.111 0.000 2.021 259 N HA -0.288 4.442 4.740 -0.017 0.000 0.198 259 N C 1.849 177.492 175.510 0.222 0.000 1.041 259 N CA 2.222 55.377 53.050 0.175 0.000 0.862 259 N CB -0.408 38.173 38.487 0.157 0.000 1.048 259 N HN 0.760 nan 8.380 nan 0.000 0.427 260 H N 0.580 119.687 119.070 0.063 0.000 2.289 260 H HA -0.021 4.525 4.556 -0.016 0.000 0.296 260 H C 1.785 177.086 175.328 -0.045 0.000 1.091 260 H CA 2.641 58.695 56.048 0.011 0.000 1.274 260 H CB -0.642 29.105 29.762 -0.026 0.000 1.364 260 H HN 0.435 nan 8.280 nan 0.000 0.490 261 N N -0.256 118.287 118.700 -0.261 0.000 2.142 261 N HA -0.101 4.629 4.740 -0.017 0.000 0.186 261 N C 2.092 177.297 175.510 -0.507 0.000 1.023 261 N CA 0.813 53.553 53.050 -0.517 0.000 0.852 261 N CB -0.173 38.283 38.487 -0.051 0.000 0.998 261 N HN 0.480 nan 8.380 nan 0.000 0.424 262 A N 1.008 123.710 122.820 -0.197 0.000 1.873 262 A HA -0.189 4.121 4.320 -0.017 0.000 0.218 262 A C 1.826 179.121 177.584 -0.481 0.000 1.193 262 A CA 1.474 53.322 52.037 -0.314 0.000 0.629 262 A CB -1.055 17.750 19.000 -0.325 0.000 0.826 262 A HN 0.256 nan 8.150 nan 0.000 0.447 263 F N -0.657 119.069 119.950 -0.372 0.000 2.186 263 F HA -0.065 4.452 4.527 -0.017 0.000 0.299 263 F C 2.626 178.221 175.800 -0.343 0.000 1.090 263 F CA 1.418 59.174 58.000 -0.407 0.000 1.307 263 F CB -0.270 38.353 39.000 -0.630 0.000 1.019 263 F HN 0.081 nan 8.300 nan 0.000 0.489 264 R N -0.146 120.183 120.500 -0.285 0.000 2.080 264 R HA -0.180 4.150 4.340 -0.017 0.000 0.236 264 R C 2.314 178.448 176.300 -0.276 0.000 1.137 264 R CA 1.995 57.878 56.100 -0.361 0.000 0.943 264 R CB -0.938 28.936 30.300 -0.710 0.000 0.846 264 R HN 0.314 nan 8.270 nan 0.000 0.431 265 F N 0.586 120.323 119.950 -0.355 0.000 2.206 265 F HA -0.162 4.355 4.527 -0.018 0.000 0.298 265 F C 2.563 178.073 175.800 -0.484 0.000 1.090 265 F CA 0.165 57.849 58.000 -0.528 0.000 1.323 265 F CB -0.181 38.417 39.000 -0.669 0.000 1.028 265 F HN 0.046 nan 8.300 nan 0.000 0.492 266 L N 0.538 121.613 121.223 -0.246 0.000 1.970 266 L HA -0.288 4.042 4.340 -0.017 0.000 0.212 266 L C 2.775 179.620 176.870 -0.043 0.000 1.071 266 L CA 1.617 56.361 54.840 -0.160 0.000 0.751 266 L CB -0.461 41.490 42.059 -0.179 0.000 0.889 266 L HN 0.118 nan 8.230 nan 0.000 0.432 267 R N 0.241 120.730 120.500 -0.019 0.000 2.091 267 R HA -0.279 4.051 4.340 -0.017 0.000 0.238 267 R C 2.337 178.616 176.300 -0.035 0.000 1.136 267 R CA 2.239 58.355 56.100 0.026 0.000 0.959 267 R CB -0.128 30.220 30.300 0.081 0.000 0.856 267 R HN 0.272 nan 8.270 nan 0.000 0.437 268 K N -0.796 119.523 120.400 -0.135 0.000 2.062 268 K HA -0.139 4.171 4.320 -0.017 0.000 0.205 268 K C 1.291 177.769 176.600 -0.202 0.000 1.051 268 K CA 1.593 57.730 56.287 -0.251 0.000 0.941 268 K CB -0.040 32.178 32.500 -0.471 0.000 0.719 268 K HN 0.329 nan 8.250 nan 0.000 0.440 269 Y N 0.098 120.452 120.300 0.090 0.000 2.535 269 Y HA 0.153 4.692 4.550 -0.018 0.000 0.266 269 Y C 1.960 177.950 175.900 0.151 0.000 1.088 269 Y CA -0.022 58.178 58.100 0.166 0.000 1.285 269 Y CB 0.031 38.657 38.460 0.277 0.000 1.166 269 Y HN -0.005 nan 8.280 nan 0.000 0.525 270 R N 1.064 121.711 120.500 0.245 0.000 2.198 270 R HA -0.278 4.052 4.340 -0.017 0.000 0.258 270 R C 0.980 177.363 176.300 0.137 0.000 1.173 270 R CA 2.351 58.578 56.100 0.213 0.000 0.991 270 R CB -0.529 29.861 30.300 0.151 0.000 0.879 270 R HN 0.272 nan 8.270 nan 0.000 0.460 271 E N -0.607 119.595 120.200 0.004 0.000 2.476 271 E HA 0.076 4.416 4.350 -0.017 0.000 0.199 271 E C 1.018 177.448 176.600 -0.284 0.000 1.021 271 E CA 0.237 56.456 56.400 -0.302 0.000 0.907 271 E CB 0.660 30.233 29.700 -0.213 0.000 0.974 271 E HN 0.216 nan 8.360 nan 0.000 0.489 272 K N -1.303 119.089 120.400 -0.014 0.000 2.313 272 K HA 0.215 4.525 4.320 -0.017 0.000 0.197 272 K C -0.408 176.028 176.600 -0.274 0.000 1.061 272 K CA 0.551 56.748 56.287 -0.150 0.000 0.980 272 K CB 0.506 32.855 32.500 -0.251 0.000 0.888 272 K HN -0.001 nan 8.250 nan 0.000 0.502 273 Y N -2.175 118.293 120.300 0.280 0.000 2.693 273 Y HA 0.314 4.854 4.550 -0.016 0.000 0.331 273 Y C -0.483 175.565 175.900 0.247 0.000 1.092 273 Y CA -1.510 56.700 58.100 0.184 0.000 1.131 273 Y CB 1.345 39.855 38.460 0.083 0.000 1.318 273 Y HN -0.228 nan 8.280 nan 0.000 0.510 274 C N 1.958 121.448 119.300 0.316 0.000 2.136 274 C HA 0.647 5.096 4.460 -0.017 0.000 0.381 274 C C -0.118 175.051 174.990 0.298 0.000 1.039 274 C CA 0.078 59.236 59.018 0.232 0.000 1.491 274 C CB -2.013 25.789 27.740 0.103 0.000 1.663 274 C HN 0.696 nan 8.230 nan 0.000 0.470 275 T N 3.997 118.777 114.554 0.378 0.000 2.883 275 T HA 0.846 5.185 4.350 -0.017 0.000 0.296 275 T C -1.000 174.008 174.700 0.512 0.000 1.117 275 T CA -0.374 61.982 62.100 0.427 0.000 1.006 275 T CB 1.426 70.543 68.868 0.416 0.000 1.191 275 T HN 0.991 nan 8.240 nan 0.000 0.508 276 F N 1.092 121.202 119.950 0.267 0.000 2.741 276 F HA 0.645 5.163 4.527 -0.015 0.000 0.313 276 F C -1.490 174.405 175.800 0.159 0.000 1.153 276 F CA -1.140 56.993 58.000 0.222 0.000 0.931 276 F CB 1.442 40.660 39.000 0.364 0.000 1.335 276 F HN 0.460 nan 8.300 nan 0.000 0.460 277 N N 2.220 120.776 118.700 -0.240 0.000 2.479 277 N HA 0.130 4.860 4.740 -0.017 0.000 0.261 277 N C -0.169 175.141 175.510 -0.334 0.000 0.979 277 N CA -0.136 52.682 53.050 -0.387 0.000 0.930 277 N CB 1.557 39.854 38.487 -0.317 0.000 1.172 277 N HN 0.960 nan 8.380 nan 0.000 0.499 278 D N 2.579 122.710 120.400 -0.448 0.000 2.106 278 D HA -0.181 4.448 4.640 -0.017 0.000 0.191 278 D C 0.767 177.065 176.300 -0.003 0.000 0.997 278 D CA 1.595 55.551 54.000 -0.073 0.000 0.834 278 D CB 0.352 41.084 40.800 -0.113 0.000 0.956 278 D HN 0.548 nan 8.370 nan 0.000 0.448 279 D N -0.218 120.140 120.400 -0.071 0.000 2.149 279 D HA -0.134 4.496 4.640 -0.017 0.000 0.198 279 D C 2.295 178.546 176.300 -0.081 0.000 0.990 279 D CA 0.669 54.640 54.000 -0.047 0.000 0.839 279 D CB 0.024 40.787 40.800 -0.062 0.000 0.948 279 D HN 0.402 nan 8.370 nan 0.000 0.460 280 I N 0.534 120.997 120.570 -0.178 0.000 2.185 280 I HA -0.228 3.932 4.170 -0.017 0.000 0.235 280 I C 2.413 178.434 176.117 -0.160 0.000 1.069 280 I CA 1.007 62.172 61.300 -0.224 0.000 1.354 280 I CB -0.228 37.528 38.000 -0.406 0.000 1.093 280 I HN -0.148 nan 8.210 nan 0.000 0.411 281 Q N 0.677 120.330 119.800 -0.245 0.000 2.187 281 Q HA -0.009 4.321 4.340 -0.017 0.000 0.199 281 Q C 2.211 178.021 176.000 -0.317 0.000 0.957 281 Q CA 1.293 56.800 55.803 -0.494 0.000 0.857 281 Q CB -0.323 27.667 28.738 -1.247 0.000 0.929 281 Q HN 0.595 nan 8.270 nan 0.000 0.453 282 G N 0.457 109.252 108.800 -0.010 0.000 2.511 282 G HA2 -0.297 3.652 3.960 -0.017 0.000 0.216 282 G HA3 -0.297 3.652 3.960 -0.017 0.000 0.216 282 G C 1.395 176.412 174.900 0.194 0.000 1.218 282 G CA 1.525 46.770 45.100 0.243 0.000 0.788 282 G HN 0.314 nan 8.290 nan 0.000 0.560 283 T N 1.973 116.615 114.554 0.147 0.000 2.699 283 T HA -0.077 4.263 4.350 -0.017 0.000 0.268 283 T C 2.752 177.545 174.700 0.155 0.000 1.036 283 T CA 1.809 63.999 62.100 0.149 0.000 1.147 283 T CB -0.553 68.387 68.868 0.121 0.000 0.862 283 T HN 0.440 nan 8.240 nan 0.000 0.446 284 A N 1.975 124.862 122.820 0.111 0.000 1.869 284 A HA -0.031 4.279 4.320 -0.017 0.000 0.218 284 A C 2.753 180.436 177.584 0.166 0.000 1.203 284 A CA 2.410 54.524 52.037 0.127 0.000 0.638 284 A CB -1.464 17.572 19.000 0.061 0.000 0.831 284 A HN 0.566 nan 8.150 nan 0.000 0.450 285 A N -0.612 122.315 122.820 0.178 0.000 1.892 285 A HA -0.096 4.214 4.320 -0.017 0.000 0.218 285 A C 2.214 179.924 177.584 0.210 0.000 1.188 285 A CA 2.491 54.659 52.037 0.218 0.000 0.631 285 A CB -1.213 17.965 19.000 0.298 0.000 0.822 285 A HN 0.842 nan 8.150 nan 0.000 0.447 286 V N -1.352 118.695 119.914 0.221 0.000 2.667 286 V HA -0.032 4.078 4.120 -0.017 0.000 0.252 286 V C 2.703 178.992 176.094 0.325 0.000 1.065 286 V CA 1.557 64.002 62.300 0.242 0.000 1.083 286 V CB -1.420 30.501 31.823 0.162 0.000 0.692 286 V HN 0.568 nan 8.190 nan 0.000 0.468 287 A N 0.397 123.389 122.820 0.285 0.000 1.930 287 A HA 0.000 4.310 4.320 -0.017 0.000 0.215 287 A C 2.086 179.864 177.584 0.323 0.000 1.176 287 A CA 1.401 53.657 52.037 0.364 0.000 0.632 287 A CB -0.444 18.749 19.000 0.320 0.000 0.819 287 A HN 0.417 nan 8.150 nan 0.000 0.445 288 L N 0.066 121.423 121.223 0.223 0.000 2.046 288 L HA -0.043 4.286 4.340 -0.017 0.000 0.208 288 L C 2.610 179.550 176.870 0.116 0.000 1.077 288 L CA 2.097 57.027 54.840 0.150 0.000 0.747 288 L CB -0.873 41.262 42.059 0.128 0.000 0.896 288 L HN 0.341 nan 8.230 nan 0.000 0.432 289 A N -0.665 122.235 122.820 0.132 0.000 1.902 289 A HA -0.075 4.235 4.320 -0.017 0.000 0.217 289 A C 2.333 179.863 177.584 -0.089 0.000 1.181 289 A CA 1.580 53.645 52.037 0.048 0.000 0.623 289 A CB -1.492 17.569 19.000 0.102 0.000 0.818 289 A HN 0.519 nan 8.150 nan 0.000 0.443 290 G N -0.515 108.247 108.800 -0.063 0.000 2.402 290 G HA2 -0.033 3.917 3.960 -0.017 0.000 0.216 290 G HA3 -0.033 3.917 3.960 -0.017 0.000 0.216 290 G C 1.365 176.328 174.900 0.104 0.000 1.162 290 G CA 1.023 45.957 45.100 -0.276 0.000 0.777 290 G HN 0.318 nan 8.290 nan 0.000 0.539 291 L N 0.207 121.543 121.223 0.189 0.000 1.994 291 L HA 0.026 4.356 4.340 -0.017 0.000 0.208 291 L C 2.847 179.718 176.870 0.001 0.000 1.071 291 L CA 0.913 55.781 54.840 0.048 0.000 0.745 291 L CB -1.194 40.861 42.059 -0.006 0.000 0.892 291 L HN 0.074 nan 8.230 nan 0.000 0.431 292 L N -0.365 120.853 121.223 -0.008 0.000 2.021 292 L HA -0.245 4.085 4.340 -0.017 0.000 0.215 292 L C 2.658 179.509 176.870 -0.033 0.000 1.074 292 L CA 2.174 56.999 54.840 -0.026 0.000 0.760 292 L CB -1.609 40.438 42.059 -0.020 0.000 0.889 292 L HN 0.303 nan 8.230 nan 0.000 0.433 293 A N -0.934 121.848 122.820 -0.063 0.000 1.883 293 A HA -0.189 4.121 4.320 -0.017 0.000 0.217 293 A C 2.470 180.042 177.584 -0.021 0.000 1.186 293 A CA 2.114 54.108 52.037 -0.071 0.000 0.624 293 A CB -1.018 17.886 19.000 -0.160 0.000 0.822 293 A HN 0.433 nan 8.150 nan 0.000 0.444 294 A N -1.109 121.716 122.820 0.008 0.000 1.978 294 A HA -0.217 4.093 4.320 -0.017 0.000 0.220 294 A C 2.086 179.696 177.584 0.043 0.000 1.170 294 A CA 2.156 54.222 52.037 0.049 0.000 0.636 294 A CB -0.461 18.585 19.000 0.077 0.000 0.810 294 A HN 0.549 nan 8.150 nan 0.000 0.448 295 Q N -0.142 119.673 119.800 0.025 0.000 2.436 295 Q HA -0.016 4.314 4.340 -0.017 0.000 0.209 295 Q C 1.695 177.710 176.000 0.026 0.000 0.965 295 Q CA 1.653 57.475 55.803 0.032 0.000 0.910 295 Q CB -0.331 28.404 28.738 -0.004 0.000 0.980 295 Q HN 0.660 nan 8.270 nan 0.000 0.491 296 K N -1.124 119.286 120.400 0.016 0.000 2.167 296 K HA -0.029 4.281 4.320 -0.017 0.000 0.203 296 K C 1.707 178.321 176.600 0.023 0.000 1.052 296 K CA 1.046 57.341 56.287 0.014 0.000 0.956 296 K CB 0.184 32.686 32.500 0.003 0.000 0.735 296 K HN 0.275 nan 8.250 nan 0.000 0.451 297 V N -1.796 118.137 119.914 0.032 0.000 2.725 297 V HA 0.037 4.147 4.120 -0.017 0.000 0.247 297 V C 1.639 177.758 176.094 0.042 0.000 1.058 297 V CA 0.929 63.253 62.300 0.040 0.000 1.080 297 V CB -0.157 31.699 31.823 0.054 0.000 0.713 297 V HN 0.136 nan 8.190 nan 0.000 0.465 298 I N 0.813 121.411 120.570 0.048 0.000 2.494 298 I HA 0.008 4.168 4.170 -0.017 0.000 0.250 298 I C 1.870 178.015 176.117 0.046 0.000 1.112 298 I CA 1.098 62.427 61.300 0.049 0.000 1.438 298 I CB -0.000 38.038 38.000 0.064 0.000 1.111 298 I HN 0.448 nan 8.210 nan 0.000 0.431 299 S N 0.263 115.993 115.700 0.050 0.000 3.257 299 S HA -0.241 4.219 4.470 -0.017 0.000 0.300 299 S C 0.598 175.232 174.600 0.056 0.000 1.275 299 S CA 0.677 58.904 58.200 0.044 0.000 1.023 299 S CB -1.862 61.357 63.200 0.031 0.000 1.180 299 S HN 0.443 nan 8.310 nan 0.000 0.660 300 K N 1.811 122.259 120.400 0.080 0.000 2.527 300 K HA 0.052 4.362 4.320 -0.017 0.000 0.278 300 K C -2.557 174.111 176.600 0.113 0.000 0.981 300 K CA -0.871 55.468 56.287 0.088 0.000 1.009 300 K CB 0.146 32.706 32.500 0.101 0.000 0.895 300 K HN 0.062 nan 8.250 nan 0.000 0.493 301 P HA 0.021 nan 4.420 nan 0.000 0.271 301 P C 0.855 178.224 177.300 0.116 0.000 1.226 301 P CA 0.091 63.237 63.100 0.076 0.000 0.765 301 P CB 0.466 32.195 31.700 0.048 0.000 0.835 302 I N 2.094 122.721 120.570 0.094 0.000 2.191 302 I HA -0.431 3.729 4.170 -0.017 0.000 0.248 302 I C 1.963 178.150 176.117 0.116 0.000 1.061 302 I CA 2.354 63.707 61.300 0.089 0.000 1.329 302 I CB -0.204 37.819 38.000 0.039 0.000 1.024 302 I HN 0.413 nan 8.210 nan 0.000 0.423 303 S N -0.195 115.554 115.700 0.082 0.000 2.359 303 S HA -0.302 4.158 4.470 -0.017 0.000 0.223 303 S C 1.684 176.330 174.600 0.077 0.000 1.039 303 S CA 1.592 59.833 58.200 0.068 0.000 1.042 303 S CB -0.657 62.570 63.200 0.045 0.000 0.915 303 S HN 0.527 nan 8.310 nan 0.000 0.439 304 E N 0.526 120.767 120.200 0.069 0.000 2.526 304 E HA 0.051 4.391 4.350 -0.017 0.000 0.198 304 E C -0.211 176.393 176.600 0.008 0.000 1.091 304 E CA -0.067 56.353 56.400 0.033 0.000 0.880 304 E CB -0.042 29.660 29.700 0.004 0.000 0.873 304 E HN 0.601 nan 8.360 nan 0.000 0.527 305 H N 0.497 119.586 119.070 0.031 0.000 2.548 305 H HA 0.207 4.753 4.556 -0.016 0.000 0.331 305 H C -0.431 174.938 175.328 0.067 0.000 1.093 305 H CA 0.026 56.095 56.048 0.036 0.000 1.367 305 H CB 0.711 30.492 29.762 0.032 0.000 1.455 305 H HN -0.180 nan 8.280 nan 0.000 0.519 306 K N 3.638 124.085 120.400 0.079 0.000 2.581 306 K HA 0.402 4.712 4.320 -0.017 0.000 0.249 306 K C -2.208 174.494 176.600 0.170 0.000 0.966 306 K CA -0.438 55.954 56.287 0.174 0.000 0.811 306 K CB 0.716 33.299 32.500 0.138 0.000 1.223 306 K HN 0.395 nan 8.250 nan 0.000 0.438 307 I N 4.005 124.738 120.570 0.271 0.000 2.474 307 I HA 0.490 4.650 4.170 -0.017 0.000 0.294 307 I C -1.379 174.947 176.117 0.347 0.000 1.005 307 I CA -0.902 60.530 61.300 0.219 0.000 1.113 307 I CB 1.933 40.046 38.000 0.188 0.000 1.289 307 I HN 0.662 nan 8.210 nan 0.000 0.436 308 L N 6.880 128.249 121.223 0.244 0.000 2.372 308 L HA 0.604 4.934 4.340 -0.017 0.000 0.274 308 L C -1.479 175.631 176.870 0.399 0.000 0.988 308 L CA 0.004 55.078 54.840 0.391 0.000 0.833 308 L CB 0.813 43.016 42.059 0.240 0.000 1.236 308 L HN 0.312 nan 8.230 nan 0.000 0.410 309 F N 4.698 124.848 119.950 0.333 0.000 2.379 309 F HA 0.469 4.986 4.527 -0.018 0.000 0.332 309 F C -0.059 175.906 175.800 0.275 0.000 1.096 309 F CA -0.503 57.657 58.000 0.268 0.000 1.105 309 F CB 1.560 40.651 39.000 0.152 0.000 1.189 309 F HN 0.357 nan 8.300 nan 0.000 0.515 310 L N 3.344 124.737 121.223 0.284 0.000 2.283 310 L HA 0.764 5.094 4.340 -0.017 0.000 0.281 310 L C -0.163 176.751 176.870 0.074 0.000 1.033 310 L CA 0.030 54.839 54.840 -0.052 0.000 0.848 310 L CB 0.047 41.864 42.059 -0.403 0.000 1.226 310 L HN 0.701 nan 8.230 nan 0.000 0.429 311 G N 3.520 112.396 108.800 0.127 0.000 2.459 311 G HA2 0.456 4.406 3.960 -0.017 0.000 0.685 311 G HA3 0.456 4.406 3.960 -0.017 0.000 0.685 311 G C -0.606 174.356 174.900 0.104 0.000 1.303 311 G CA -0.284 44.867 45.100 0.085 0.000 0.907 311 G HN 1.394 nan 8.290 nan 0.000 0.632 312 A N -0.234 122.612 122.820 0.042 0.000 2.602 312 A HA 0.799 5.109 4.320 -0.017 0.000 0.238 312 A C 0.959 178.533 177.584 -0.016 0.000 0.863 312 A CA 1.084 53.114 52.037 -0.012 0.000 1.148 312 A CB -0.103 18.903 19.000 0.011 0.000 1.227 312 A HN 2.248 nan 8.150 nan 0.000 0.460 313 G N -0.558 108.259 108.800 0.029 0.000 2.782 313 G HA2 0.433 4.382 3.960 -0.017 0.000 0.201 313 G HA3 0.433 4.382 3.960 -0.017 0.000 0.201 313 G C 0.590 175.606 174.900 0.194 0.000 1.374 313 G CA 0.289 45.444 45.100 0.092 0.000 1.039 313 G HN 0.273 nan 8.290 nan 0.000 0.576 314 E N -0.216 120.140 120.200 0.260 0.000 2.072 314 E HA -0.309 4.031 4.350 -0.017 0.000 0.218 314 E C 2.804 179.443 176.600 0.064 0.000 1.051 314 E CA 1.715 58.186 56.400 0.119 0.000 0.880 314 E CB -0.374 29.276 29.700 -0.084 0.000 0.783 314 E HN 0.392 nan 8.360 nan 0.000 0.473 315 A N 1.307 124.161 122.820 0.056 0.000 1.865 315 A HA -0.195 4.115 4.320 -0.017 0.000 0.217 315 A C 2.428 180.086 177.584 0.123 0.000 1.191 315 A CA 2.267 54.355 52.037 0.085 0.000 0.623 315 A CB -0.987 18.076 19.000 0.106 0.000 0.826 315 A HN 0.342 nan 8.150 nan 0.000 0.444 316 A N -0.445 122.430 122.820 0.091 0.000 1.865 316 A HA -0.083 4.227 4.320 -0.017 0.000 0.217 316 A C 2.228 179.535 177.584 -0.461 0.000 1.191 316 A CA 1.624 53.566 52.037 -0.158 0.000 0.623 316 A CB -0.715 18.131 19.000 -0.257 0.000 0.826 316 A HN 0.481 nan 8.150 nan 0.000 0.444 317 L N -0.761 120.336 121.223 -0.210 0.000 2.046 317 L HA -0.145 4.185 4.340 -0.017 0.000 0.208 317 L C 2.854 179.722 176.870 -0.003 0.000 1.077 317 L CA 1.131 55.898 54.840 -0.121 0.000 0.747 317 L CB -0.808 41.313 42.059 0.104 0.000 0.896 317 L HN 0.521 nan 8.230 nan 0.000 0.432 318 G N 0.296 109.132 108.800 0.061 0.000 2.421 318 G HA2 -0.213 3.737 3.960 -0.017 0.000 0.216 318 G HA3 -0.213 3.737 3.960 -0.017 0.000 0.216 318 G C 1.541 176.484 174.900 0.071 0.000 1.171 318 G CA 0.774 45.906 45.100 0.054 0.000 0.775 318 G HN 0.283 nan 8.290 nan 0.000 0.543 319 I N 1.386 122.025 120.570 0.116 0.000 2.163 319 I HA -0.142 4.018 4.170 -0.017 0.000 0.240 319 I C 3.366 179.594 176.117 0.186 0.000 1.081 319 I CA 0.954 62.387 61.300 0.221 0.000 1.353 319 I CB -0.747 37.516 38.000 0.438 0.000 1.054 319 I HN 0.246 nan 8.210 nan 0.000 0.407 320 A N 1.903 124.733 122.820 0.016 0.000 1.881 320 A HA -0.305 4.005 4.320 -0.017 0.000 0.219 320 A C 2.093 179.689 177.584 0.020 0.000 1.215 320 A CA 2.598 54.516 52.037 -0.200 0.000 0.648 320 A CB -1.087 17.332 19.000 -0.968 0.000 0.832 320 A HN 0.494 nan 8.150 nan 0.000 0.455 321 N N -0.667 118.086 118.700 0.087 0.000 2.205 321 N HA -0.130 4.600 4.740 -0.017 0.000 0.186 321 N C 1.561 177.172 175.510 0.169 0.000 1.015 321 N CA 1.512 54.688 53.050 0.209 0.000 0.862 321 N CB -0.433 38.180 38.487 0.211 0.000 0.986 321 N HN 0.432 nan 8.380 nan 0.000 0.429 322 L N 0.949 122.257 121.223 0.142 0.000 2.179 322 L HA 0.108 4.438 4.340 -0.017 0.000 0.208 322 L C 2.079 179.026 176.870 0.128 0.000 1.096 322 L CA 0.645 55.566 54.840 0.135 0.000 0.779 322 L CB -0.166 41.973 42.059 0.133 0.000 0.922 322 L HN 0.056 nan 8.230 nan 0.000 0.443 323 I N -1.549 119.105 120.570 0.139 0.000 2.127 323 I HA -0.248 3.912 4.170 -0.017 0.000 0.241 323 I C 1.341 177.529 176.117 0.117 0.000 1.075 323 I CA 0.488 61.860 61.300 0.121 0.000 1.334 323 I CB -0.135 37.953 38.000 0.146 0.000 1.040 323 I HN -0.092 nan 8.210 nan 0.000 0.405 329 E N 1.063 121.286 120.200 0.039 0.000 2.347 329 E HA -0.034 4.306 4.350 -0.017 0.000 0.196 329 E C 0.869 177.487 176.600 0.029 0.000 1.008 329 E CA 1.155 57.577 56.400 0.037 0.000 0.852 329 E CB 0.038 29.762 29.700 0.041 0.000 0.783 329 E HN 0.732 nan 8.360 nan 0.000 0.505 330 N N -1.024 117.691 118.700 0.025 0.000 2.401 330 N HA 0.178 4.908 4.740 -0.017 0.000 0.264 330 N C 0.262 175.783 175.510 0.019 0.000 1.238 330 N CA 0.071 53.132 53.050 0.019 0.000 0.889 330 N CB 1.589 40.083 38.487 0.013 0.000 1.196 330 N HN 0.147 nan 8.380 nan 0.000 0.511 331 G N 0.780 109.593 108.800 0.021 0.000 3.626 331 G HA2 -0.244 3.706 3.960 -0.017 0.000 0.241 331 G HA3 -0.244 3.706 3.960 -0.017 0.000 0.241 331 G C -0.297 174.614 174.900 0.020 0.000 1.824 331 G CA -0.815 44.297 45.100 0.019 0.000 1.511 331 G HN 0.121 nan 8.290 nan 0.000 0.600 332 L N 2.582 123.818 121.223 0.022 0.000 2.811 332 L HA 0.252 4.582 4.340 -0.017 0.000 0.304 332 L C 1.715 178.598 176.870 0.021 0.000 1.227 332 L CA 0.814 55.667 54.840 0.023 0.000 0.880 332 L CB -0.141 41.936 42.059 0.030 0.000 1.169 332 L HN 1.181 nan 8.230 nan 0.000 0.498 333 S N 2.235 117.944 115.700 0.014 0.000 2.617 333 S HA 0.201 4.661 4.470 -0.017 0.000 0.269 333 S C 1.102 175.707 174.600 0.008 0.000 1.292 333 S CA -0.071 58.134 58.200 0.009 0.000 1.010 333 S CB 0.925 64.125 63.200 0.000 0.000 0.944 333 S HN 0.702 nan 8.310 nan 0.000 0.536 334 E N 0.574 120.778 120.200 0.006 0.000 2.065 334 E HA -0.299 4.041 4.350 -0.017 0.000 0.201 334 E C 1.957 178.543 176.600 -0.023 0.000 1.016 334 E CA 1.708 58.108 56.400 0.000 0.000 0.818 334 E CB -0.200 29.494 29.700 -0.010 0.000 0.749 334 E HN 0.731 nan 8.360 nan 0.000 0.453 335 Q N 0.326 120.105 119.800 -0.035 0.000 2.014 335 Q HA -0.233 4.097 4.340 -0.017 0.000 0.207 335 Q C 2.055 178.026 176.000 -0.048 0.000 0.993 335 Q CA 2.278 58.049 55.803 -0.053 0.000 0.850 335 Q CB -0.269 28.442 28.738 -0.045 0.000 0.916 335 Q HN 0.618 nan 8.270 nan 0.000 0.417 336 E N -0.792 119.391 120.200 -0.028 0.000 2.418 336 E HA -0.023 4.317 4.350 -0.017 0.000 0.197 336 E C 1.683 178.283 176.600 0.001 0.000 1.026 336 E CA 0.697 57.084 56.400 -0.023 0.000 0.862 336 E CB -0.059 29.636 29.700 -0.009 0.000 0.799 336 E HN 0.257 nan 8.360 nan 0.000 0.518 337 A N 2.005 124.837 122.820 0.020 0.000 1.840 337 A HA -0.197 4.113 4.320 -0.017 0.000 0.214 337 A C 2.209 179.857 177.584 0.106 0.000 1.198 337 A CA 1.353 53.430 52.037 0.065 0.000 0.608 337 A CB -0.508 18.537 19.000 0.075 0.000 0.839 337 A HN 0.210 nan 8.150 nan 0.000 0.443 338 Q N -0.097 119.750 119.800 0.078 0.000 2.152 338 Q HA -0.179 4.151 4.340 -0.017 0.000 0.206 338 Q C 1.794 177.862 176.000 0.113 0.000 0.985 338 Q CA 1.506 57.374 55.803 0.109 0.000 0.863 338 Q CB -0.179 28.413 28.738 -0.242 0.000 0.904 338 Q HN 0.442 nan 8.270 nan 0.000 0.422 339 K N 0.807 121.159 120.400 -0.079 0.000 2.281 339 K HA -0.128 4.182 4.320 -0.017 0.000 0.203 339 K C 1.403 177.834 176.600 -0.282 0.000 1.046 339 K CA 0.935 56.998 56.287 -0.372 0.000 0.938 339 K CB -0.004 32.336 32.500 -0.267 0.000 0.737 339 K HN 0.295 nan 8.250 nan 0.000 0.458 340 K N 0.326 120.720 120.400 -0.010 0.000 2.487 340 K HA 0.125 4.435 4.320 -0.017 0.000 0.192 340 K C 0.566 177.288 176.600 0.203 0.000 1.027 340 K CA 0.330 56.680 56.287 0.104 0.000 1.054 340 K CB 0.283 32.873 32.500 0.150 0.000 0.824 340 K HN 0.083 nan 8.250 nan 0.000 0.510 341 I N 0.324 121.029 120.570 0.225 0.000 2.433 341 I HA 0.266 4.426 4.170 -0.017 0.000 0.292 341 I C -0.736 175.562 176.117 0.302 0.000 1.001 341 I CA -0.836 60.667 61.300 0.338 0.000 1.119 341 I CB 1.107 39.290 38.000 0.305 0.000 1.289 341 I HN -0.077 nan 8.210 nan 0.000 0.438 345 D N 3.689 124.028 120.400 -0.101 0.000 2.539 345 D HA 0.219 4.849 4.640 -0.017 0.000 0.276 345 D C 1.099 177.239 176.300 -0.266 0.000 1.206 345 D CA -0.181 53.757 54.000 -0.103 0.000 1.081 345 D CB 0.646 41.431 40.800 -0.026 0.000 1.142 345 D HN 0.557 nan 8.370 nan 0.000 0.595 346 K N -1.058 119.172 120.400 -0.283 0.000 2.360 346 K HA -0.188 4.122 4.320 -0.017 0.000 0.201 346 K C 0.979 177.255 176.600 -0.540 0.000 1.046 346 K CA 1.314 57.353 56.287 -0.414 0.000 0.940 346 K CB -0.550 31.653 32.500 -0.495 0.000 0.748 346 K HN 0.469 nan 8.250 nan 0.000 0.465 347 Y N 0.388 120.587 120.300 -0.168 0.000 2.458 347 Y HA 0.273 4.813 4.550 -0.017 0.000 0.256 347 Y C 1.163 176.905 175.900 -0.265 0.000 1.159 347 Y CA 0.002 58.008 58.100 -0.157 0.000 1.261 347 Y CB 1.165 39.562 38.460 -0.106 0.000 1.119 347 Y HN 0.395 nan 8.280 nan 0.000 0.524 348 G N 0.504 109.023 108.800 -0.468 0.000 2.384 348 G HA2 -0.181 3.769 3.960 -0.017 0.000 0.204 348 G HA3 -0.181 3.769 3.960 -0.017 0.000 0.204 348 G C -1.464 172.975 174.900 -0.769 0.000 1.237 348 G CA -0.963 43.562 45.100 -0.959 0.000 1.060 348 G HN 0.007 nan 8.290 nan 0.000 0.514 349 L N 0.810 121.856 121.223 -0.294 0.000 2.453 349 L HA 0.525 4.855 4.340 -0.017 0.000 0.272 349 L C 0.883 177.841 176.870 0.147 0.000 1.182 349 L CA -0.327 54.628 54.840 0.193 0.000 0.858 349 L CB 0.449 42.740 42.059 0.387 0.000 1.120 349 L HN 0.476 nan 8.230 nan 0.000 0.474 350 L N 6.938 128.285 121.223 0.206 0.000 2.342 350 L HA 0.361 4.691 4.340 -0.017 0.000 0.285 350 L C -0.260 176.716 176.870 0.176 0.000 1.095 350 L CA -0.438 54.486 54.840 0.140 0.000 0.843 350 L CB 0.206 42.329 42.059 0.107 0.000 1.201 350 L HN 0.493 nan 8.230 nan 0.000 0.445 351 V N 0.732 120.730 119.914 0.140 0.000 3.102 351 V HA 0.510 4.619 4.120 -0.017 0.000 0.312 351 V C -0.133 176.009 176.094 0.081 0.000 1.135 351 V CA -1.452 60.944 62.300 0.160 0.000 1.022 351 V CB 2.062 34.011 31.823 0.209 0.000 1.056 351 V HN 0.558 nan 8.190 nan 0.000 0.436 352 K N 1.294 121.740 120.400 0.076 0.000 2.412 352 K HA 0.495 4.805 4.320 -0.017 0.000 0.281 352 K C 1.148 177.770 176.600 0.037 0.000 1.027 352 K CA 1.104 57.414 56.287 0.039 0.000 0.989 352 K CB 0.557 33.080 32.500 0.039 0.000 0.935 352 K HN 1.566 nan 8.250 nan 0.000 0.475 353 G N 2.291 111.100 108.800 0.015 0.000 2.176 353 G HA2 -0.335 3.615 3.960 -0.017 0.000 0.253 353 G HA3 -0.335 3.615 3.960 -0.017 0.000 0.253 353 G C -0.038 174.865 174.900 0.006 0.000 0.979 353 G CA 0.420 45.526 45.100 0.010 0.000 0.641 353 G HN 0.692 nan 8.290 nan 0.000 0.530 354 R N -0.067 120.438 120.500 0.008 0.000 2.594 354 R HA 0.684 5.013 4.340 -0.017 0.000 0.272 354 R C 1.338 177.617 176.300 -0.034 0.000 1.074 354 R CA 0.206 56.305 56.100 -0.001 0.000 1.105 354 R CB 0.737 31.044 30.300 0.012 0.000 1.008 354 R HN 0.008 nan 8.270 nan 0.000 0.472 355 K N 2.651 123.023 120.400 -0.045 0.000 2.026 355 K HA -0.046 4.264 4.320 -0.017 0.000 0.208 355 K C 0.431 176.947 176.600 -0.139 0.000 1.048 355 K CA 1.774 58.014 56.287 -0.078 0.000 0.929 355 K CB -0.477 31.980 32.500 -0.072 0.000 0.713 355 K HN 0.788 nan 8.250 nan 0.000 0.439 356 A N 2.779 125.485 122.820 -0.189 0.000 2.548 356 A HA 0.017 4.327 4.320 -0.017 0.000 0.247 356 A C 0.121 177.585 177.584 -0.201 0.000 1.067 356 A CA -0.119 51.709 52.037 -0.348 0.000 0.757 356 A CB -0.189 18.577 19.000 -0.389 0.000 0.996 356 A HN 0.319 nan 8.150 nan 0.000 0.504 357 K N 2.166 122.443 120.400 -0.204 0.000 2.230 357 K HA 0.366 4.676 4.320 -0.017 0.000 0.253 357 K C -1.045 175.512 176.600 -0.072 0.000 1.008 357 K CA 0.214 56.432 56.287 -0.116 0.000 0.910 357 K CB 0.568 33.004 32.500 -0.107 0.000 0.994 357 K HN 0.423 nan 8.250 nan 0.000 0.495 358 I N 1.850 122.389 120.570 -0.051 0.000 2.545 358 I HA 0.092 4.252 4.170 -0.017 0.000 0.292 358 I C -0.452 175.644 176.117 -0.036 0.000 1.040 358 I CA -0.469 60.811 61.300 -0.034 0.000 1.068 358 I CB 1.977 39.957 38.000 -0.033 0.000 1.251 358 I HN 0.884 nan 8.210 nan 0.000 0.424 359 D N 3.016 123.400 120.400 -0.026 0.000 2.511 359 D HA 0.169 4.799 4.640 -0.017 0.000 0.276 359 D C 1.223 177.501 176.300 -0.037 0.000 1.220 359 D CA -0.246 53.744 54.000 -0.016 0.000 1.077 359 D CB 0.488 41.296 40.800 0.013 0.000 1.126 359 D HN 0.349 nan 8.370 nan 0.000 0.583 360 S N -1.215 114.449 115.700 -0.061 0.000 2.370 360 S HA -0.258 4.202 4.470 -0.017 0.000 0.226 360 S C 1.877 176.302 174.600 -0.292 0.000 1.033 360 S CA 1.034 59.108 58.200 -0.211 0.000 1.011 360 S CB -0.880 62.119 63.200 -0.335 0.000 0.852 360 S HN 0.525 nan 8.310 nan 0.000 0.457 361 Y N 1.890 122.096 120.300 -0.156 0.000 2.314 361 Y HA 0.053 4.592 4.550 -0.017 0.000 0.293 361 Y C 2.787 178.663 175.900 -0.040 0.000 1.129 361 Y CA 1.323 59.342 58.100 -0.135 0.000 1.201 361 Y CB -0.491 37.775 38.460 -0.324 0.000 0.999 361 Y HN 0.466 nan 8.280 nan 0.000 0.541 362 Q N -0.443 119.405 119.800 0.079 0.000 2.389 362 Q HA -0.094 4.236 4.340 -0.017 0.000 0.204 362 Q C 1.702 177.711 176.000 0.016 0.000 0.944 362 Q CA 0.408 56.269 55.803 0.096 0.000 0.908 362 Q CB 0.004 28.764 28.738 0.036 0.000 1.002 362 Q HN 0.302 nan 8.270 nan 0.000 0.493 363 E N 1.358 121.520 120.200 -0.064 0.000 2.086 363 E HA -0.192 4.148 4.350 -0.017 0.000 0.205 363 E C -0.681 175.792 176.600 -0.212 0.000 1.027 363 E CA 1.652 57.978 56.400 -0.123 0.000 0.830 363 E CB -1.363 28.258 29.700 -0.132 0.000 0.751 363 E HN 0.310 nan 8.360 nan 0.000 0.456 364 P HA -0.131 nan 4.420 nan 0.000 0.220 364 P C 0.621 177.405 177.300 -0.860 0.000 1.144 364 P CA 1.182 63.906 63.100 -0.626 0.000 0.800 364 P CB -0.152 31.033 31.700 -0.858 0.000 0.772 365 F N -2.980 116.816 119.950 -0.257 0.000 2.654 365 F HA 0.212 4.729 4.527 -0.018 0.000 0.303 365 F C 0.575 175.882 175.800 -0.823 0.000 1.099 365 F CA -0.108 57.592 58.000 -0.501 0.000 1.270 365 F CB -0.383 38.475 39.000 -0.237 0.000 1.024 365 F HN -0.379 nan 8.300 nan 0.000 0.548 366 T N 2.008 116.287 114.554 -0.458 0.000 3.005 366 T HA 0.195 4.535 4.350 -0.017 0.000 0.323 366 T C 0.060 174.567 174.700 -0.322 0.000 1.131 366 T CA -0.223 61.702 62.100 -0.293 0.000 0.977 366 T CB -0.357 68.438 68.868 -0.122 0.000 1.055 366 T HN 0.102 nan 8.240 nan 0.000 0.562 367 H N 0.716 119.736 119.070 -0.084 0.000 2.500 367 H HA 0.393 4.938 4.556 -0.017 0.000 0.351 367 H C 0.580 175.944 175.328 0.059 0.000 1.281 367 H CA -0.984 54.998 56.048 -0.110 0.000 1.368 367 H CB 0.540 30.063 29.762 -0.399 0.000 1.616 367 H HN 0.342 nan 8.280 nan 0.000 0.591 368 S N 0.415 116.242 115.700 0.212 0.000 2.533 368 S HA 0.276 4.736 4.470 -0.017 0.000 0.282 368 S C 0.557 175.319 174.600 0.270 0.000 1.304 368 S CA -0.583 57.724 58.200 0.177 0.000 1.063 368 S CB 0.397 63.672 63.200 0.125 0.000 0.881 368 S HN 0.750 nan 8.310 nan 0.000 0.493 369 A N 5.153 128.103 122.820 0.218 0.000 2.587 369 A HA 0.327 4.637 4.320 -0.017 0.000 0.233 369 A C -1.352 176.352 177.584 0.199 0.000 1.049 369 A CA -0.700 51.471 52.037 0.223 0.000 0.754 369 A CB -0.710 18.374 19.000 0.140 0.000 0.977 369 A HN 0.592 nan 8.150 nan 0.000 0.509 370 P HA 0.205 nan 4.420 nan 0.000 0.293 370 P C 0.480 177.808 177.300 0.048 0.000 1.298 370 P CA -0.238 62.909 63.100 0.078 0.000 0.757 370 P CB 0.293 31.950 31.700 -0.072 0.000 1.262 371 E N -0.079 120.133 120.200 0.020 0.000 2.007 371 E HA -0.126 4.214 4.350 -0.017 0.000 0.203 371 E C 0.438 177.045 176.600 0.011 0.000 1.020 371 E CA 1.394 57.803 56.400 0.015 0.000 0.845 371 E CB -1.091 28.608 29.700 -0.001 0.000 0.779 371 E HN 0.474 nan 8.360 nan 0.000 0.466 372 S N 0.577 116.274 115.700 -0.006 0.000 2.442 372 S HA 0.413 4.873 4.470 -0.017 0.000 0.297 372 S C 0.099 174.701 174.600 0.003 0.000 1.131 372 S CA -0.847 57.352 58.200 -0.002 0.000 1.092 372 S CB 0.975 64.166 63.200 -0.014 0.000 0.998 372 S HN 0.170 nan 8.310 nan 0.000 0.478 373 I N 4.699 125.287 120.570 0.030 0.000 2.533 373 I HA 0.199 4.359 4.170 -0.017 0.000 0.284 373 I C -1.779 174.379 176.117 0.069 0.000 1.109 373 I CA -1.722 59.613 61.300 0.057 0.000 1.412 373 I CB 0.935 38.975 38.000 0.068 0.000 1.396 373 I HN 0.530 nan 8.210 nan 0.000 0.543 374 P HA 0.190 nan 4.420 nan 0.000 0.285 374 P C -0.407 177.041 177.300 0.248 0.000 1.259 374 P CA -0.259 62.919 63.100 0.130 0.000 0.794 374 P CB 1.707 33.464 31.700 0.094 0.000 0.940 375 D N 1.275 121.788 120.400 0.188 0.000 2.301 375 D HA -0.016 4.614 4.640 -0.017 0.000 0.206 375 D C 0.397 176.895 176.300 0.331 0.000 0.979 375 D CA 0.854 54.983 54.000 0.214 0.000 0.874 375 D CB 0.437 41.311 40.800 0.122 0.000 0.968 375 D HN 0.486 nan 8.370 nan 0.000 0.510 376 T N -3.697 111.006 114.554 0.249 0.000 2.926 376 T HA 0.226 4.566 4.350 -0.017 0.000 0.289 376 T C 0.622 175.251 174.700 -0.118 0.000 1.054 376 T CA -0.822 61.406 62.100 0.214 0.000 1.015 376 T CB 0.930 69.859 68.868 0.101 0.000 1.167 376 T HN -0.107 nan 8.240 nan 0.000 0.526 377 F N 0.741 120.427 119.950 -0.441 0.000 2.171 377 F HA 0.035 4.552 4.527 -0.017 0.000 0.300 377 F C 2.404 177.948 175.800 -0.427 0.000 1.090 377 F CA 1.617 59.141 58.000 -0.795 0.000 1.293 377 F CB -0.382 38.399 39.000 -0.365 0.000 1.013 377 F HN 0.870 nan 8.300 nan 0.000 0.486 378 E N -0.059 120.007 120.200 -0.225 0.000 2.118 378 E HA -0.237 4.103 4.350 -0.017 0.000 0.195 378 E C 1.738 178.166 176.600 -0.286 0.000 0.992 378 E CA 1.585 57.834 56.400 -0.252 0.000 0.804 378 E CB -0.124 29.510 29.700 -0.109 0.000 0.741 378 E HN 0.414 nan 8.360 nan 0.000 0.458 379 D N 0.026 120.290 120.400 -0.227 0.000 2.097 379 D HA -0.124 4.506 4.640 -0.017 0.000 0.197 379 D C 1.831 177.975 176.300 -0.260 0.000 0.984 379 D CA 1.287 55.178 54.000 -0.181 0.000 0.826 379 D CB -0.401 40.352 40.800 -0.078 0.000 0.973 379 D HN 0.218 nan 8.370 nan 0.000 0.460 380 A N 0.783 123.378 122.820 -0.375 0.000 1.908 380 A HA -0.167 4.143 4.320 -0.017 0.000 0.218 380 A C 2.546 179.845 177.584 -0.474 0.000 1.181 380 A CA 1.321 53.116 52.037 -0.403 0.000 0.627 380 A CB -0.843 17.844 19.000 -0.522 0.000 0.818 380 A HN 0.154 nan 8.150 nan 0.000 0.445 381 V N 0.773 120.317 119.914 -0.616 0.000 2.343 381 V HA -0.231 3.879 4.120 -0.017 0.000 0.247 381 V C 2.211 178.095 176.094 -0.350 0.000 1.051 381 V CA 2.177 64.149 62.300 -0.546 0.000 1.036 381 V CB -0.726 30.728 31.823 -0.615 0.000 0.654 381 V HN 0.585 nan 8.190 nan 0.000 0.451 382 N N -0.715 117.811 118.700 -0.290 0.000 2.376 382 N HA 0.015 4.745 4.740 -0.017 0.000 0.177 382 N C 1.557 176.955 175.510 -0.186 0.000 1.024 382 N CA 0.818 53.744 53.050 -0.206 0.000 0.893 382 N CB 0.123 38.511 38.487 -0.164 0.000 0.980 382 N HN 0.326 nan 8.380 nan 0.000 0.439 383 I N 0.696 121.140 120.570 -0.210 0.000 2.206 383 I HA -0.129 4.031 4.170 -0.017 0.000 0.239 383 I C 1.894 177.869 176.117 -0.236 0.000 1.078 383 I CA 0.747 61.932 61.300 -0.193 0.000 1.367 383 I CB -0.426 37.459 38.000 -0.192 0.000 1.078 383 I HN -0.003 nan 8.210 nan 0.000 0.413 384 L N 0.000 121.027 121.223 -0.327 0.000 2.109 384 L HA -0.031 4.299 4.340 -0.017 0.000 0.207 384 L C 0.843 177.567 176.870 -0.242 0.000 1.086 384 L CA 0.803 55.415 54.840 -0.380 0.000 0.760 384 L CB -1.076 40.639 42.059 -0.573 0.000 0.910 384 L HN 0.266 nan 8.230 nan 0.000 0.437 385 K N -0.784 119.476 120.400 -0.233 0.000 3.585 385 K HA -0.134 4.176 4.320 -0.017 0.000 0.275 385 K C -2.362 174.144 176.600 -0.157 0.000 1.026 385 K CA -0.002 56.176 56.287 -0.182 0.000 0.800 385 K CB -1.158 31.261 32.500 -0.135 0.000 1.401 385 K HN 0.207 nan 8.250 nan 0.000 0.453 386 P HA 0.063 nan 4.420 nan 0.000 0.274 386 P C 0.486 177.701 177.300 -0.141 0.000 1.237 386 P CA -0.320 62.708 63.100 -0.120 0.000 0.793 386 P CB 1.303 32.943 31.700 -0.101 0.000 0.977 387 S N -1.078 114.534 115.700 -0.147 0.000 2.486 387 S HA 0.104 4.564 4.470 -0.017 0.000 0.220 387 S C 0.544 175.031 174.600 -0.188 0.000 1.011 387 S CA 0.494 58.567 58.200 -0.213 0.000 0.921 387 S CB -0.456 62.511 63.200 -0.388 0.000 0.785 387 S HN 0.457 nan 8.310 nan 0.000 0.517 388 T N 1.654 116.122 114.554 -0.142 0.000 2.886 388 T HA 0.615 4.955 4.350 -0.017 0.000 0.292 388 T C -1.303 173.314 174.700 -0.139 0.000 1.012 388 T CA -0.424 61.584 62.100 -0.154 0.000 0.982 388 T CB 1.818 70.606 68.868 -0.133 0.000 1.018 388 T HN 0.236 nan 8.240 nan 0.000 0.451 389 I N 3.596 124.071 120.570 -0.158 0.000 2.418 389 I HA 0.520 4.680 4.170 -0.017 0.000 0.287 389 I C -1.213 174.934 176.117 0.049 0.000 1.008 389 I CA -0.913 60.352 61.300 -0.060 0.000 1.104 389 I CB 1.089 38.950 38.000 -0.231 0.000 1.264 389 I HN 0.569 nan 8.210 nan 0.000 0.438 390 I N 6.891 127.506 120.570 0.075 0.000 2.420 390 I HA 0.356 4.516 4.170 -0.017 0.000 0.282 390 I C 0.505 176.747 176.117 0.207 0.000 1.019 390 I CA -0.274 61.053 61.300 0.045 0.000 1.130 390 I CB 1.675 39.377 38.000 -0.498 0.000 1.262 390 I HN 0.537 nan 8.210 nan 0.000 0.454 391 G N 4.406 113.346 108.800 0.233 0.000 2.339 391 G HA2 0.460 4.410 3.960 -0.017 0.000 0.287 391 G HA3 0.460 4.410 3.960 -0.017 0.000 0.287 391 G C -0.219 174.633 174.900 -0.081 0.000 1.163 391 G CA -0.105 44.870 45.100 -0.207 0.000 0.872 391 G HN 0.426 nan 8.290 nan 0.000 0.464 392 V N 2.124 122.021 119.914 -0.028 0.000 3.845 392 V HA 0.391 4.501 4.120 -0.017 0.000 0.603 392 V C 0.942 177.044 176.094 0.013 0.000 1.846 392 V CA 0.449 62.771 62.300 0.038 0.000 2.544 392 V CB 0.239 32.166 31.823 0.173 0.000 1.176 392 V HN 0.942 nan 8.190 nan 0.000 0.653 393 A N -0.062 122.723 122.820 -0.059 0.000 2.140 393 A HA 0.569 4.879 4.320 -0.017 0.000 0.209 393 A C 1.837 179.386 177.584 -0.059 0.000 1.181 393 A CA 0.827 52.831 52.037 -0.056 0.000 0.824 393 A CB -0.005 18.942 19.000 -0.088 0.000 0.879 393 A HN 1.735 nan 8.150 nan 0.000 0.480 394 G N -0.985 107.771 108.800 -0.073 0.000 2.273 394 G HA2 -0.012 3.938 3.960 -0.017 0.000 0.280 394 G HA3 -0.012 3.938 3.960 -0.017 0.000 0.280 394 G C 0.713 175.577 174.900 -0.060 0.000 1.047 394 G CA 0.602 45.666 45.100 -0.060 0.000 0.869 394 G HN 1.508 nan 8.290 nan 0.000 0.502 395 A N -0.985 121.791 122.820 -0.074 0.000 2.431 395 A HA 0.744 5.054 4.320 -0.017 0.000 0.239 395 A C 1.821 179.374 177.584 -0.052 0.000 1.230 395 A CA 1.405 53.406 52.037 -0.061 0.000 0.928 395 A CB 0.180 19.141 19.000 -0.066 0.000 1.006 395 A HN 2.595 nan 8.150 nan 0.000 0.520 396 G N -0.226 108.540 108.800 -0.057 0.000 2.447 396 G HA2 -0.082 3.868 3.960 -0.017 0.000 0.220 396 G HA3 -0.082 3.868 3.960 -0.017 0.000 0.220 396 G C -0.647 174.227 174.900 -0.043 0.000 1.261 396 G CA -0.887 44.192 45.100 -0.035 0.000 1.000 396 G HN 0.231 nan 8.290 nan 0.000 0.515 397 R N 0.640 121.136 120.500 -0.007 0.000 4.045 397 R HA 0.162 4.492 4.340 -0.017 0.000 0.174 397 R C 1.032 177.353 176.300 0.036 0.000 1.805 397 R CA -0.053 56.057 56.100 0.015 0.000 1.368 397 R CB -0.764 29.559 30.300 0.038 0.000 1.362 397 R HN 0.330 nan 8.270 nan 0.000 0.777 398 L N -0.061 121.158 121.223 -0.007 0.000 2.558 398 L HA 0.143 4.473 4.340 -0.017 0.000 0.225 398 L C 0.867 177.925 176.870 0.314 0.000 1.128 398 L CA 0.802 55.683 54.840 0.068 0.000 0.868 398 L CB -0.119 41.913 42.059 -0.044 0.000 1.006 398 L HN 0.323 nan 8.230 nan 0.000 0.454 399 F N 1.012 120.999 119.950 0.061 0.000 2.560 399 F HA 0.145 4.662 4.527 -0.017 0.000 0.338 399 F C 1.094 176.928 175.800 0.057 0.000 1.201 399 F CA -1.027 57.035 58.000 0.103 0.000 1.291 399 F CB -0.044 39.017 39.000 0.102 0.000 1.627 399 F HN 0.032 nan 8.300 nan 0.000 0.588 400 T N -1.302 113.390 114.554 0.230 0.000 2.855 400 T HA -0.017 4.323 4.350 -0.017 0.000 0.322 400 T C -1.697 173.039 174.700 0.061 0.000 1.088 400 T CA -1.247 60.921 62.100 0.113 0.000 1.104 400 T CB 0.808 69.728 68.868 0.086 0.000 0.996 400 T HN 0.118 nan 8.240 nan 0.000 0.549 401 P HA -0.069 nan 4.420 nan 0.000 0.217 401 P C 0.995 178.279 177.300 -0.026 0.000 1.148 401 P CA 0.996 64.089 63.100 -0.010 0.000 0.828 401 P CB -0.019 31.672 31.700 -0.014 0.000 0.783 402 D N -1.190 119.200 120.400 -0.017 0.000 2.117 402 D HA -0.102 4.528 4.640 -0.017 0.000 0.197 402 D C 1.969 178.231 176.300 -0.064 0.000 0.987 402 D CA 0.856 54.835 54.000 -0.037 0.000 0.829 402 D CB -0.826 39.959 40.800 -0.025 0.000 0.961 402 D HN -0.050 nan 8.370 nan 0.000 0.460 403 V N 0.606 120.491 119.914 -0.047 0.000 2.407 403 V HA -0.190 3.920 4.120 -0.017 0.000 0.248 403 V C 2.363 178.363 176.094 -0.156 0.000 1.055 403 V CA 1.090 63.327 62.300 -0.104 0.000 1.049 403 V CB -0.244 31.575 31.823 -0.006 0.000 0.662 403 V HN 0.188 nan 8.190 nan 0.000 0.455 404 I N -0.715 119.791 120.570 -0.107 0.000 2.193 404 I HA -0.154 4.006 4.170 -0.017 0.000 0.240 404 I C 2.743 178.791 176.117 -0.114 0.000 1.084 404 I CA 1.261 62.487 61.300 -0.123 0.000 1.365 404 I CB -0.395 37.552 38.000 -0.088 0.000 1.064 404 I HN 0.154 nan 8.210 nan 0.000 0.410 405 R N 1.166 121.612 120.500 -0.090 0.000 2.117 405 R HA -0.112 4.218 4.340 -0.017 0.000 0.243 405 R C 1.295 177.538 176.300 -0.094 0.000 1.143 405 R CA 1.059 57.111 56.100 -0.080 0.000 0.968 405 R CB -0.750 29.512 30.300 -0.063 0.000 0.863 405 R HN 0.342 nan 8.270 nan 0.000 0.444 409 S N 0.395 116.048 115.700 -0.077 0.000 2.377 409 S HA 0.032 4.492 4.470 -0.017 0.000 0.223 409 S C 1.896 176.453 174.600 -0.072 0.000 1.030 409 S CA 1.330 59.490 58.200 -0.068 0.000 0.970 409 S CB -0.499 62.659 63.200 -0.070 0.000 0.830 409 S HN 0.455 nan 8.310 nan 0.000 0.473 410 I N 1.846 122.361 120.570 -0.091 0.000 2.202 410 I HA -0.044 4.115 4.170 -0.017 0.000 0.242 410 I C 0.346 176.412 176.117 -0.085 0.000 1.091 410 I CA 0.746 61.989 61.300 -0.095 0.000 1.368 410 I CB -0.309 37.616 38.000 -0.124 0.000 1.058 410 I HN 0.347 nan 8.210 nan 0.000 0.410 411 N N 0.907 119.556 118.700 -0.086 0.000 2.321 411 N HA 0.083 4.812 4.740 -0.017 0.000 0.299 411 N C 0.550 176.029 175.510 -0.052 0.000 1.048 411 N CA -0.198 52.807 53.050 -0.074 0.000 0.836 411 N CB 2.301 40.734 38.487 -0.090 0.000 1.269 411 N HN 0.042 nan 8.380 nan 0.000 0.486 412 E N 2.009 122.186 120.200 -0.037 0.000 2.077 412 E HA -0.123 4.217 4.350 -0.017 0.000 0.193 412 E C -0.281 176.314 176.600 -0.008 0.000 0.989 412 E CA 1.581 57.969 56.400 -0.019 0.000 0.800 412 E CB 0.343 30.037 29.700 -0.010 0.000 0.746 412 E HN 0.326 nan 8.360 nan 0.000 0.452 413 R N 1.433 121.928 120.500 -0.009 0.000 2.402 413 R HA 0.374 4.704 4.340 -0.017 0.000 0.290 413 R C -2.496 173.797 176.300 -0.012 0.000 1.321 413 R CA -2.375 53.731 56.100 0.010 0.000 1.283 413 R CB 0.798 31.115 30.300 0.029 0.000 1.111 413 R HN 0.228 nan 8.270 nan 0.000 0.578 414 P HA 0.235 nan 4.420 nan 0.000 0.282 414 P C -0.236 177.050 177.300 -0.024 0.000 1.249 414 P CA -0.514 62.554 63.100 -0.054 0.000 0.806 414 P CB 1.518 33.170 31.700 -0.079 0.000 0.984 415 V N 4.854 124.730 119.914 -0.064 0.000 2.333 415 V HA 0.302 4.412 4.120 -0.017 0.000 0.274 415 V C 0.454 176.502 176.094 -0.077 0.000 1.028 415 V CA -0.318 61.942 62.300 -0.067 0.000 0.851 415 V CB 0.331 32.031 31.823 -0.205 0.000 1.000 415 V HN 0.377 nan 8.190 nan 0.000 0.456 416 I N 5.652 126.297 120.570 0.125 0.000 2.355 416 I HA 0.445 4.605 4.170 -0.017 0.000 0.288 416 I C -0.984 175.458 176.117 0.541 0.000 0.999 416 I CA -0.261 61.180 61.300 0.235 0.000 1.163 416 I CB 1.253 39.388 38.000 0.226 0.000 1.316 416 I HN 0.337 nan 8.210 nan 0.000 0.454 417 F N 4.845 124.867 119.950 0.119 0.000 2.375 417 F HA 0.465 4.981 4.527 -0.018 0.000 0.361 417 F C 0.603 176.450 175.800 0.078 0.000 1.117 417 F CA -1.610 56.382 58.000 -0.014 0.000 1.037 417 F CB 1.713 40.702 39.000 -0.018 0.000 1.192 417 F HN 0.443 nan 8.300 nan 0.000 0.452 418 A N 5.585 128.450 122.820 0.074 0.000 3.016 418 A HA 0.441 4.751 4.320 -0.017 0.000 0.303 418 A C 0.824 178.408 177.584 0.001 0.000 1.507 418 A CA -0.197 51.881 52.037 0.068 0.000 1.196 418 A CB -0.606 18.562 19.000 0.280 0.000 1.169 418 A HN 0.837 nan 8.150 nan 0.000 0.544 419 L N 0.479 121.698 121.223 -0.007 0.000 2.599 419 L HA 0.027 4.357 4.340 -0.017 0.000 0.230 419 L C 0.800 177.665 176.870 -0.009 0.000 1.141 419 L CA 0.105 54.942 54.840 -0.005 0.000 0.877 419 L CB -0.189 41.898 42.059 0.046 0.000 1.009 419 L HN 0.471 nan 8.230 nan 0.000 0.447 420 S N 0.564 116.247 115.700 -0.029 0.000 2.580 420 S HA 0.246 4.706 4.470 -0.017 0.000 0.274 420 S C 0.090 174.670 174.600 -0.033 0.000 1.329 420 S CA -0.411 57.768 58.200 -0.036 0.000 1.036 420 S CB 0.676 63.837 63.200 -0.064 0.000 0.919 420 S HN 0.240 nan 8.310 nan 0.000 0.515 421 N N 2.253 120.923 118.700 -0.050 0.000 2.240 421 N HA 0.510 5.240 4.740 -0.017 0.000 0.302 421 N C -2.743 172.720 175.510 -0.077 0.000 1.106 421 N CA -1.471 51.532 53.050 -0.078 0.000 0.778 421 N CB 1.953 40.373 38.487 -0.111 0.000 1.431 421 N HN 0.279 nan 8.380 nan 0.000 0.479 422 P HA 0.154 nan 4.420 nan 0.000 0.297 422 P C 0.614 177.865 177.300 -0.082 0.000 1.303 422 P CA -0.034 63.003 63.100 -0.105 0.000 0.753 422 P CB 0.409 32.046 31.700 -0.104 0.000 1.281 423 T N -0.064 114.424 114.554 -0.110 0.000 2.721 423 T HA -0.212 4.128 4.350 -0.017 0.000 0.268 423 T C 1.831 176.529 174.700 -0.003 0.000 1.038 423 T CA 2.370 64.410 62.100 -0.100 0.000 1.145 423 T CB -0.978 67.774 68.868 -0.194 0.000 0.858 423 T HN 0.507 nan 8.240 nan 0.000 0.459 424 A N 1.213 124.024 122.820 -0.016 0.000 1.969 424 A HA -0.083 4.227 4.320 -0.017 0.000 0.218 424 A C 2.193 179.781 177.584 0.006 0.000 1.169 424 A CA 0.959 52.999 52.037 0.006 0.000 0.635 424 A CB -0.207 18.787 19.000 -0.009 0.000 0.810 424 A HN 0.410 nan 8.150 nan 0.000 0.445 425 Q N -0.132 119.661 119.800 -0.012 0.000 2.360 425 Q HA 0.342 4.672 4.340 -0.017 0.000 0.202 425 Q C 0.690 176.677 176.000 -0.022 0.000 0.915 425 Q CA 0.557 56.346 55.803 -0.023 0.000 0.943 425 Q CB -0.731 27.984 28.738 -0.038 0.000 1.064 425 Q HN 0.561 nan 8.270 nan 0.000 0.511 426 A N 1.339 124.171 122.820 0.020 0.000 2.498 426 A HA 0.066 4.375 4.320 -0.017 0.000 0.239 426 A C 0.822 178.411 177.584 0.007 0.000 1.068 426 A CA -0.175 51.894 52.037 0.053 0.000 0.766 426 A CB 0.431 19.558 19.000 0.211 0.000 1.003 426 A HN 0.040 nan 8.150 nan 0.000 0.497 427 E N 0.104 120.238 120.200 -0.109 0.000 2.130 427 E HA -0.094 4.246 4.350 -0.017 0.000 0.196 427 E C 0.795 177.376 176.600 -0.032 0.000 0.998 427 E CA 1.846 58.086 56.400 -0.268 0.000 0.806 427 E CB -0.428 28.721 29.700 -0.918 0.000 0.738 427 E HN 0.955 nan 8.360 nan 0.000 0.459 428 C N -3.494 115.859 119.300 0.088 0.000 3.249 428 C HA 0.685 5.135 4.460 -0.017 0.000 0.350 428 C C -0.119 174.869 174.990 -0.002 0.000 1.431 428 C CA -0.560 58.511 59.018 0.089 0.000 1.209 428 C CB 1.088 28.915 27.740 0.145 0.000 1.546 428 C HN 0.267 nan 8.230 nan 0.000 0.450 429 T N -0.966 113.440 114.554 -0.247 0.000 2.948 429 T HA 0.700 5.040 4.350 -0.017 0.000 0.285 429 T C 1.125 175.141 174.700 -1.138 0.000 1.019 429 T CA 0.154 61.802 62.100 -0.754 0.000 1.013 429 T CB 1.386 69.996 68.868 -0.430 0.000 1.117 429 T HN 2.056 nan 8.240 nan 0.000 0.533 430 A N 0.473 122.358 122.820 -1.559 0.000 1.877 430 A HA -0.068 4.242 4.320 -0.017 0.000 0.216 430 A C 2.238 179.405 177.584 -0.694 0.000 1.186 430 A CA 1.371 52.628 52.037 -1.300 0.000 0.620 430 A CB -0.999 17.684 19.000 -0.528 0.000 0.822 430 A HN 0.943 nan 8.150 nan 0.000 0.443 431 E N -0.280 119.681 120.200 -0.399 0.000 2.058 431 E HA -0.249 4.091 4.350 -0.017 0.000 0.194 431 E C 1.993 178.450 176.600 -0.239 0.000 0.997 431 E CA 1.542 57.822 56.400 -0.199 0.000 0.801 431 E CB -0.262 29.373 29.700 -0.108 0.000 0.746 431 E HN 0.772 nan 8.360 nan 0.000 0.450 432 E N 0.668 120.692 120.200 -0.293 0.000 2.023 432 E HA -0.204 4.136 4.350 -0.017 0.000 0.196 432 E C 2.071 178.501 176.600 -0.284 0.000 1.003 432 E CA 1.152 57.416 56.400 -0.226 0.000 0.809 432 E CB -0.154 29.437 29.700 -0.182 0.000 0.755 432 E HN 0.228 nan 8.360 nan 0.000 0.449 433 A N 0.611 123.148 122.820 -0.472 0.000 1.852 433 A HA -0.262 4.048 4.320 -0.017 0.000 0.217 433 A C 2.044 179.348 177.584 -0.466 0.000 1.215 433 A CA 1.984 53.701 52.037 -0.532 0.000 0.641 433 A CB -1.406 17.012 19.000 -0.970 0.000 0.838 433 A HN 0.413 nan 8.150 nan 0.000 0.450 434 Y N 0.103 120.174 120.300 -0.382 0.000 2.165 434 Y HA -0.202 4.338 4.550 -0.017 0.000 0.286 434 Y C 3.106 178.785 175.900 -0.368 0.000 1.155 434 Y CA 1.575 59.400 58.100 -0.457 0.000 1.164 434 Y CB -0.723 37.354 38.460 -0.638 0.000 0.978 434 Y HN 0.316 nan 8.280 nan 0.000 0.513 435 T N 0.524 115.005 114.554 -0.121 0.000 2.737 435 T HA -0.149 4.191 4.350 -0.017 0.000 0.265 435 T C 1.903 176.551 174.700 -0.088 0.000 1.038 435 T CA 1.258 63.302 62.100 -0.092 0.000 1.144 435 T CB -0.494 68.330 68.868 -0.072 0.000 0.866 435 T HN 0.232 nan 8.240 nan 0.000 0.434 436 L N 1.240 122.400 121.223 -0.107 0.000 2.201 436 L HA -0.023 4.307 4.340 -0.017 0.000 0.212 436 L C 2.599 179.420 176.870 -0.082 0.000 1.105 436 L CA 1.328 56.115 54.840 -0.087 0.000 0.775 436 L CB -0.664 41.340 42.059 -0.092 0.000 0.913 436 L HN 0.423 nan 8.230 nan 0.000 0.440 437 T N -4.383 110.113 114.554 -0.097 0.000 3.105 437 T HA 0.146 4.486 4.350 -0.017 0.000 0.253 437 T C 0.346 175.012 174.700 -0.057 0.000 1.047 437 T CA -0.399 61.656 62.100 -0.075 0.000 0.944 437 T CB -0.079 68.740 68.868 -0.081 0.000 1.016 437 T HN 0.309 nan 8.240 nan 0.000 0.544 438 E N 0.937 121.097 120.200 -0.066 0.000 2.291 438 E HA -0.125 4.215 4.350 -0.017 0.000 0.181 438 E C 1.031 177.602 176.600 -0.048 0.000 1.480 438 E CA 0.375 56.748 56.400 -0.045 0.000 0.674 438 E CB -1.902 27.793 29.700 -0.009 0.000 1.108 438 E HN 0.799 nan 8.360 nan 0.000 0.357 439 G N 0.615 109.290 108.800 -0.208 0.000 2.280 439 G HA2 -0.438 3.512 3.960 -0.017 0.000 0.282 439 G HA3 -0.438 3.512 3.960 -0.017 0.000 0.282 439 G C 0.969 175.889 174.900 0.034 0.000 1.000 439 G CA 1.153 46.015 45.100 -0.397 0.000 0.751 439 G HN 0.507 nan 8.290 nan 0.000 0.515 440 R N -0.699 119.824 120.500 0.039 0.000 2.140 440 R HA 0.140 4.470 4.340 -0.017 0.000 0.213 440 R C 2.395 178.756 176.300 0.101 0.000 1.059 440 R CA 0.809 56.958 56.100 0.081 0.000 1.000 440 R CB -0.511 29.811 30.300 0.036 0.000 0.910 440 R HN 0.778 nan 8.270 nan 0.000 0.455 441 C N 0.813 120.161 119.300 0.079 0.000 2.705 441 C HA 0.376 4.826 4.460 -0.017 0.000 0.348 441 C C 0.496 175.619 174.990 0.221 0.000 1.386 441 C CA -0.944 58.128 59.018 0.090 0.000 2.361 441 C CB -0.265 27.470 27.740 -0.009 0.000 2.486 441 C HN 0.276 nan 8.230 nan 0.000 0.728 442 L N 1.483 122.835 121.223 0.215 0.000 2.401 442 L HA 0.469 4.799 4.340 -0.017 0.000 0.263 442 L C -0.464 176.635 176.870 0.381 0.000 1.004 442 L CA -0.111 54.916 54.840 0.311 0.000 0.881 442 L CB 0.357 42.554 42.059 0.231 0.000 1.219 442 L HN 0.735 nan 8.230 nan 0.000 0.441 443 F N 2.843 122.908 119.950 0.192 0.000 2.432 443 F HA 0.833 5.350 4.527 -0.016 0.000 0.329 443 F C -0.073 175.802 175.800 0.124 0.000 1.076 443 F CA -0.425 57.628 58.000 0.089 0.000 1.018 443 F CB 1.681 40.460 39.000 -0.368 0.000 1.201 443 F HN 0.461 nan 8.300 nan 0.000 0.489 444 A N 3.180 125.347 122.820 -1.090 0.000 2.491 444 A HA 0.615 4.924 4.320 -0.017 0.000 0.293 444 A C -1.374 175.497 177.584 -1.189 0.000 1.047 444 A CA -0.362 51.088 52.037 -0.977 0.000 0.735 444 A CB 0.848 19.083 19.000 -1.276 0.000 1.281 444 A HN 0.903 nan 8.150 nan 0.000 0.398 445 S N 0.665 115.993 115.700 -0.620 0.000 2.607 445 S HA 0.721 5.181 4.470 -0.017 0.000 0.303 445 S C 0.830 175.375 174.600 -0.091 0.000 1.086 445 S CA -0.103 57.974 58.200 -0.205 0.000 0.995 445 S CB 1.794 65.258 63.200 0.439 0.000 1.084 445 S HN 1.596 nan 8.310 nan 0.000 0.507 446 G N 0.041 108.822 108.800 -0.033 0.000 2.777 446 G HA2 0.311 4.260 3.960 -0.017 0.000 0.211 446 G HA3 0.311 4.260 3.960 -0.017 0.000 0.211 446 G C 0.203 175.076 174.900 -0.044 0.000 1.149 446 G CA -0.101 44.974 45.100 -0.043 0.000 0.785 446 G HN 0.610 nan 8.290 nan 0.000 0.536 447 S N 0.594 116.268 115.700 -0.044 0.000 2.566 447 S HA 0.591 5.051 4.470 -0.017 0.000 0.298 447 S C -2.696 171.773 174.600 -0.218 0.000 1.083 447 S CA -1.042 57.065 58.200 -0.155 0.000 0.978 447 S CB 2.557 65.617 63.200 -0.233 0.000 1.073 447 S HN -0.039 nan 8.310 nan 0.000 0.491 448 P HA 0.232 nan 4.420 nan 0.000 0.265 448 P C -1.205 175.893 177.300 -0.337 0.000 1.193 448 P CA 0.304 63.316 63.100 -0.147 0.000 0.765 448 P CB 0.012 31.669 31.700 -0.072 0.000 0.823 449 F N 0.750 120.785 119.950 0.141 0.000 2.591 449 F HA 0.482 4.998 4.527 -0.017 0.000 0.309 449 F C 1.102 176.987 175.800 0.142 0.000 1.098 449 F CA -0.696 57.392 58.000 0.146 0.000 0.937 449 F CB 2.173 41.296 39.000 0.204 0.000 1.250 449 F HN 0.299 nan 8.300 nan 0.000 0.447 450 G N 1.759 110.758 108.800 0.332 0.000 2.616 450 G HA2 0.510 4.460 3.960 -0.017 0.000 0.268 450 G HA3 0.510 4.460 3.960 -0.017 0.000 0.268 450 G C -2.652 172.378 174.900 0.218 0.000 1.213 450 G CA -1.182 44.049 45.100 0.220 0.000 0.926 450 G HN 0.320 nan 8.290 nan 0.000 0.523 451 P HA 0.279 nan 4.420 nan 0.000 0.274 451 P C -0.760 176.620 177.300 0.133 0.000 1.237 451 P CA -0.300 62.886 63.100 0.144 0.000 0.793 451 P CB 1.405 33.162 31.700 0.095 0.000 0.977 452 V N 2.061 122.057 119.914 0.137 0.000 2.409 452 V HA 0.315 4.425 4.120 -0.017 0.000 0.291 452 V C 0.431 176.631 176.094 0.176 0.000 1.020 452 V CA -0.584 61.797 62.300 0.135 0.000 0.848 452 V CB 1.220 33.127 31.823 0.139 0.000 0.990 452 V HN 0.515 nan 8.190 nan 0.000 0.430 453 K N 5.421 125.894 120.400 0.122 0.000 2.240 453 K HA 0.606 4.916 4.320 -0.017 0.000 0.271 453 K C -0.835 175.837 176.600 0.120 0.000 1.018 453 K CA -0.545 55.811 56.287 0.114 0.000 0.874 453 K CB 0.929 33.465 32.500 0.061 0.000 1.098 453 K HN 0.608 nan 8.250 nan 0.000 0.458 454 L N 3.293 124.619 121.223 0.172 0.000 2.421 454 L HA 0.158 4.488 4.340 -0.017 0.000 0.263 454 L C 1.835 178.754 176.870 0.082 0.000 1.122 454 L CA -0.424 54.495 54.840 0.131 0.000 0.804 454 L CB 1.490 43.666 42.059 0.194 0.000 1.150 454 L HN 0.908 nan 8.230 nan 0.000 0.457 455 T N -2.412 112.176 114.554 0.056 0.000 2.822 455 T HA -0.208 4.132 4.350 -0.017 0.000 0.270 455 T C 0.881 175.603 174.700 0.038 0.000 1.064 455 T CA 1.464 63.587 62.100 0.038 0.000 1.131 455 T CB -0.570 68.315 68.868 0.027 0.000 0.858 455 T HN 0.767 nan 8.240 nan 0.000 0.483 456 D N 0.751 121.181 120.400 0.050 0.000 2.325 456 D HA 0.341 4.971 4.640 -0.017 0.000 0.234 456 D C 1.579 177.899 176.300 0.033 0.000 1.122 456 D CA 0.358 54.382 54.000 0.041 0.000 0.850 456 D CB -0.685 40.145 40.800 0.050 0.000 0.921 456 D HN 0.512 nan 8.370 nan 0.000 0.513 457 G N 0.162 108.982 108.800 0.033 0.000 2.284 457 G HA2 -0.386 3.564 3.960 -0.017 0.000 0.247 457 G HA3 -0.386 3.564 3.960 -0.017 0.000 0.247 457 G C 0.541 175.436 174.900 -0.009 0.000 1.012 457 G CA -0.052 45.055 45.100 0.012 0.000 0.618 457 G HN 0.484 nan 8.290 nan 0.000 0.521 458 R N 0.170 120.671 120.500 0.001 0.000 2.585 458 R HA 0.433 4.763 4.340 -0.017 0.000 0.275 458 R C -0.044 176.174 176.300 -0.138 0.000 1.018 458 R CA 0.457 56.487 56.100 -0.116 0.000 1.072 458 R CB 0.812 31.075 30.300 -0.062 0.000 0.953 458 R HN 0.161 nan 8.270 nan 0.000 0.419 459 V N 5.638 125.332 119.914 -0.367 0.000 2.444 459 V HA 0.392 4.502 4.120 -0.017 0.000 0.294 459 V C -0.698 175.098 176.094 -0.498 0.000 1.022 459 V CA -0.637 61.519 62.300 -0.240 0.000 0.850 459 V CB 1.124 32.878 31.823 -0.116 0.000 0.992 459 V HN 0.529 nan 8.190 nan 0.000 0.426 460 F N 1.628 121.437 119.950 -0.235 0.000 2.450 460 F HA 0.607 5.123 4.527 -0.017 0.000 0.332 460 F C 0.684 176.356 175.800 -0.212 0.000 1.093 460 F CA -0.674 57.103 58.000 -0.372 0.000 1.003 460 F CB 1.975 40.380 39.000 -0.992 0.000 1.151 460 F HN 0.279 nan 8.300 nan 0.000 0.474 461 T N 4.262 118.848 114.554 0.053 0.000 2.893 461 T HA 0.290 4.630 4.350 -0.017 0.000 0.324 461 T C -2.678 172.174 174.700 0.253 0.000 1.082 461 T CA -1.540 60.644 62.100 0.140 0.000 0.983 461 T CB 0.870 69.796 68.868 0.096 0.000 1.005 461 T HN 0.209 nan 8.240 nan 0.000 0.475 462 P HA 0.280 nan 4.420 nan 0.000 0.275 462 P C 0.398 177.933 177.300 0.391 0.000 1.227 462 P CA -0.154 63.281 63.100 0.559 0.000 0.781 462 P CB 0.803 32.985 31.700 0.803 0.000 0.906 463 G N 2.090 111.092 108.800 0.337 0.000 2.537 463 G HA2 0.222 4.172 3.960 -0.017 0.000 0.273 463 G HA3 0.222 4.172 3.960 -0.017 0.000 0.273 463 G C -0.826 174.188 174.900 0.189 0.000 1.189 463 G CA -0.426 44.867 45.100 0.322 0.000 0.881 463 G HN 0.537 nan 8.290 nan 0.000 0.535 464 Q N 0.112 119.968 119.800 0.093 0.000 2.425 464 Q HA 0.384 4.714 4.340 -0.017 0.000 0.254 464 Q C 0.327 176.108 176.000 -0.366 0.000 1.032 464 Q CA -0.615 55.167 55.803 -0.035 0.000 0.798 464 Q CB 1.030 29.817 28.738 0.082 0.000 1.210 464 Q HN 0.607 nan 8.270 nan 0.000 0.491 465 G N 4.132 112.652 108.800 -0.467 0.000 2.916 465 G HA2 0.004 3.954 3.960 -0.017 0.000 0.280 465 G HA3 0.004 3.954 3.960 -0.017 0.000 0.280 465 G C -0.214 174.563 174.900 -0.205 0.000 0.758 465 G CA -0.122 44.635 45.100 -0.571 0.000 1.993 465 G HN 0.459 nan 8.290 nan 0.000 0.564 466 N N 1.089 119.734 118.700 -0.092 0.000 2.269 466 N HA 0.056 4.786 4.740 -0.017 0.000 0.304 466 N C 0.959 176.570 175.510 0.169 0.000 1.072 466 N CA -0.660 52.437 53.050 0.079 0.000 0.802 466 N CB 1.411 39.971 38.487 0.121 0.000 1.348 466 N HN 0.289 nan 8.380 nan 0.000 0.484 467 N N 1.762 120.618 118.700 0.260 0.000 2.585 467 N HA -0.137 4.593 4.740 -0.017 0.000 0.188 467 N C 1.463 177.134 175.510 0.268 0.000 1.102 467 N CA 0.465 53.723 53.050 0.347 0.000 0.920 467 N CB -0.267 38.497 38.487 0.462 0.000 0.963 467 N HN 0.291 nan 8.380 nan 0.000 0.447 468 V N -0.433 119.558 119.914 0.128 0.000 2.688 468 V HA -0.219 3.891 4.120 -0.017 0.000 0.256 468 V C 1.169 176.921 176.094 -0.570 0.000 1.084 468 V CA 1.413 63.398 62.300 -0.526 0.000 1.103 468 V CB -0.753 30.907 31.823 -0.272 0.000 0.688 468 V HN 0.335 nan 8.190 nan 0.000 0.480 469 Y N -0.899 119.259 120.300 -0.235 0.000 2.561 469 Y HA 0.086 4.626 4.550 -0.017 0.000 0.291 469 Y C 2.060 177.870 175.900 -0.149 0.000 1.141 469 Y CA 1.006 59.004 58.100 -0.170 0.000 1.303 469 Y CB 0.396 38.800 38.460 -0.093 0.000 1.015 469 Y HN 0.262 nan 8.280 nan 0.000 0.547 470 I N -2.014 118.553 120.570 -0.006 0.000 3.570 470 I HA -0.114 4.046 4.170 -0.017 0.000 0.270 470 I C 2.017 178.137 176.117 0.005 0.000 1.162 470 I CA 0.548 61.877 61.300 0.048 0.000 1.413 470 I CB -1.119 37.003 38.000 0.203 0.000 1.437 470 I HN 0.144 nan 8.210 nan 0.000 0.457 471 F N 2.493 122.510 119.950 0.111 0.000 2.202 471 F HA 0.015 4.531 4.527 -0.018 0.000 0.301 471 F C -0.814 174.897 175.800 -0.149 0.000 1.082 471 F CA 0.732 58.779 58.000 0.079 0.000 1.313 471 F CB -2.851 36.330 39.000 0.301 0.000 1.024 471 F HN 0.071 nan 8.300 nan 0.000 0.495 472 P HA 0.002 nan 4.420 nan 0.000 0.212 472 P C 2.164 179.284 177.300 -0.299 0.000 1.180 472 P CA 2.217 65.079 63.100 -0.396 0.000 0.902 472 P CB -0.521 30.937 31.700 -0.404 0.000 0.778 473 G N -0.326 108.344 108.800 -0.218 0.000 2.450 473 G HA2 -0.213 3.737 3.960 -0.017 0.000 0.220 473 G HA3 -0.213 3.737 3.960 -0.017 0.000 0.220 473 G C 1.617 176.426 174.900 -0.152 0.000 1.130 473 G CA 0.697 45.706 45.100 -0.151 0.000 0.760 473 G HN 0.173 nan 8.290 nan 0.000 0.557 474 V N 1.061 120.872 119.914 -0.172 0.000 2.453 474 V HA -0.013 4.097 4.120 -0.017 0.000 0.247 474 V C 3.225 179.178 176.094 -0.234 0.000 1.048 474 V CA 1.753 63.923 62.300 -0.215 0.000 1.049 474 V CB -0.420 31.245 31.823 -0.264 0.000 0.672 474 V HN 0.462 nan 8.190 nan 0.000 0.457 475 A N -0.128 122.542 122.820 -0.250 0.000 1.898 475 A HA -0.167 4.143 4.320 -0.017 0.000 0.216 475 A C 2.134 179.622 177.584 -0.160 0.000 1.181 475 A CA 1.884 53.787 52.037 -0.225 0.000 0.620 475 A CB -0.525 18.210 19.000 -0.441 0.000 0.819 475 A HN 0.435 nan 8.150 nan 0.000 0.442 476 L N 0.006 121.121 121.223 -0.179 0.000 1.970 476 L HA -0.136 4.194 4.340 -0.017 0.000 0.212 476 L C 2.721 179.550 176.870 -0.069 0.000 1.071 476 L CA 2.466 57.239 54.840 -0.110 0.000 0.751 476 L CB -0.877 41.117 42.059 -0.109 0.000 0.889 476 L HN 0.347 nan 8.230 nan 0.000 0.432 477 A N -1.192 121.584 122.820 -0.073 0.000 1.908 477 A HA -0.183 4.127 4.320 -0.017 0.000 0.218 477 A C 2.261 179.828 177.584 -0.029 0.000 1.181 477 A CA 2.224 54.241 52.037 -0.033 0.000 0.627 477 A CB -1.219 17.755 19.000 -0.043 0.000 0.818 477 A HN 0.357 nan 8.150 nan 0.000 0.445 478 V N -0.181 119.696 119.914 -0.062 0.000 2.427 478 V HA -0.247 3.863 4.120 -0.017 0.000 0.248 478 V C 2.387 178.479 176.094 -0.003 0.000 1.051 478 V CA 1.958 64.232 62.300 -0.042 0.000 1.048 478 V CB -0.658 31.127 31.823 -0.063 0.000 0.666 478 V HN 0.558 nan 8.190 nan 0.000 0.456 479 I N -0.562 120.007 120.570 -0.003 0.000 2.133 479 I HA -0.227 3.933 4.170 -0.017 0.000 0.238 479 I C 2.316 178.457 176.117 0.040 0.000 1.074 479 I CA 1.572 62.882 61.300 0.015 0.000 1.342 479 I CB -0.319 37.684 38.000 0.005 0.000 1.053 479 I HN 0.199 nan 8.210 nan 0.000 0.404 480 L N -0.188 121.059 121.223 0.039 0.000 2.079 480 L HA -0.261 4.069 4.340 -0.017 0.000 0.210 480 L C 2.018 179.005 176.870 0.196 0.000 1.081 480 L CA 1.100 55.998 54.840 0.096 0.000 0.752 480 L CB -0.592 41.494 42.059 0.044 0.000 0.896 480 L HN 0.438 nan 8.230 nan 0.000 0.433 481 C N -0.263 119.102 119.300 0.108 0.000 2.693 481 C HA 0.140 4.590 4.460 -0.017 0.000 0.286 481 C C 1.111 176.116 174.990 0.025 0.000 1.277 481 C CA -0.583 58.443 59.018 0.013 0.000 1.705 481 C CB -1.971 25.651 27.740 -0.198 0.000 1.879 481 C HN 0.591 nan 8.230 nan 0.000 0.607 482 N N 0.915 119.667 118.700 0.086 0.000 2.710 482 N HA -0.154 4.576 4.740 -0.017 0.000 0.249 482 N C -0.311 175.276 175.510 0.129 0.000 1.059 482 N CA 0.282 53.396 53.050 0.106 0.000 0.720 482 N CB -0.782 37.798 38.487 0.155 0.000 0.983 482 N HN 0.519 nan 8.380 nan 0.000 0.544 483 T N 0.084 114.690 114.554 0.087 0.000 2.940 483 T HA 0.032 4.372 4.350 -0.017 0.000 0.309 483 T C 1.603 176.317 174.700 0.024 0.000 1.056 483 T CA 0.059 62.228 62.100 0.115 0.000 1.137 483 T CB 1.025 69.920 68.868 0.045 0.000 0.976 483 T HN 0.221 nan 8.240 nan 0.000 0.547 484 R N 1.403 121.872 120.500 -0.052 0.000 2.112 484 R HA 0.104 4.434 4.340 -0.017 0.000 0.216 484 R C 0.097 176.086 176.300 -0.518 0.000 1.080 484 R CA 0.755 56.624 56.100 -0.385 0.000 0.996 484 R CB 0.135 30.044 30.300 -0.652 0.000 0.902 484 R HN 0.694 nan 8.270 nan 0.000 0.449 485 H N -0.781 118.352 119.070 0.105 0.000 2.894 485 H HA 0.338 4.882 4.556 -0.019 0.000 0.367 485 H C -1.290 174.115 175.328 0.129 0.000 1.144 485 H CA -0.926 55.196 56.048 0.124 0.000 1.180 485 H CB 2.018 31.846 29.762 0.111 0.000 1.758 485 H HN -0.145 nan 8.280 nan 0.000 0.541 486 I N 2.435 123.173 120.570 0.280 0.000 2.297 486 I HA 0.167 4.327 4.170 -0.017 0.000 0.291 486 I C 0.551 176.821 176.117 0.256 0.000 1.033 486 I CA -0.157 61.264 61.300 0.202 0.000 1.253 486 I CB 0.880 38.995 38.000 0.192 0.000 1.396 486 I HN 0.595 nan 8.210 nan 0.000 0.476 487 S N 3.373 119.192 115.700 0.199 0.000 2.645 487 S HA 0.245 4.705 4.470 -0.017 0.000 0.266 487 S C 0.746 175.521 174.600 0.292 0.000 1.258 487 S CA -0.502 57.830 58.200 0.220 0.000 0.990 487 S CB 0.986 64.297 63.200 0.184 0.000 0.967 487 S HN 0.614 nan 8.310 nan 0.000 0.556 488 D N 0.633 121.214 120.400 0.303 0.000 2.317 488 D HA -0.012 4.618 4.640 -0.017 0.000 0.211 488 D C 1.865 178.341 176.300 0.292 0.000 0.966 488 D CA 1.009 55.245 54.000 0.393 0.000 0.876 488 D CB -0.103 40.847 40.800 0.250 0.000 0.927 488 D HN 0.680 nan 8.370 nan 0.000 0.519 489 S N 0.143 115.945 115.700 0.170 0.000 2.402 489 S HA -0.093 4.367 4.470 -0.017 0.000 0.229 489 S C 2.341 176.857 174.600 -0.139 0.000 1.021 489 S CA 0.372 58.614 58.200 0.068 0.000 0.974 489 S CB -0.420 62.875 63.200 0.158 0.000 0.800 489 S HN 0.065 nan 8.310 nan 0.000 0.484 490 V N 1.272 121.093 119.914 -0.155 0.000 2.392 490 V HA -0.189 3.921 4.120 -0.017 0.000 0.249 490 V C 1.987 177.798 176.094 -0.472 0.000 1.059 490 V CA 1.793 63.844 62.300 -0.415 0.000 1.051 490 V CB -1.047 30.492 31.823 -0.474 0.000 0.658 490 V HN 0.464 nan 8.190 nan 0.000 0.455 491 F N -1.180 118.722 119.950 -0.081 0.000 2.367 491 F HA 0.030 4.548 4.527 -0.015 0.000 0.298 491 F C 2.101 177.873 175.800 -0.047 0.000 1.094 491 F CA 0.838 58.813 58.000 -0.042 0.000 1.409 491 F CB -0.274 38.741 39.000 0.025 0.000 1.064 491 F HN 0.038 nan 8.300 nan 0.000 0.528 492 L N 0.238 121.506 121.223 0.076 0.000 2.005 492 L HA -0.222 4.108 4.340 -0.017 0.000 0.207 492 L C 2.560 179.392 176.870 -0.064 0.000 1.072 492 L CA 1.794 56.651 54.840 0.027 0.000 0.744 492 L CB -0.285 41.782 42.059 0.013 0.000 0.895 492 L HN 0.140 nan 8.230 nan 0.000 0.433 493 E N 0.217 120.283 120.200 -0.224 0.000 2.110 493 E HA -0.225 4.115 4.350 -0.017 0.000 0.193 493 E C 1.932 178.438 176.600 -0.155 0.000 0.988 493 E CA 1.549 57.787 56.400 -0.269 0.000 0.804 493 E CB -0.133 29.197 29.700 -0.618 0.000 0.745 493 E HN 0.488 nan 8.360 nan 0.000 0.458 494 A N 0.478 123.210 122.820 -0.147 0.000 2.019 494 A HA -0.021 4.289 4.320 -0.017 0.000 0.219 494 A C 2.346 179.932 177.584 0.004 0.000 1.164 494 A CA 1.775 53.770 52.037 -0.072 0.000 0.644 494 A CB -0.759 18.197 19.000 -0.073 0.000 0.805 494 A HN 0.413 nan 8.150 nan 0.000 0.449 495 A N -0.175 122.662 122.820 0.028 0.000 1.898 495 A HA -0.027 4.282 4.320 -0.017 0.000 0.214 495 A C 2.074 179.672 177.584 0.024 0.000 1.183 495 A CA 1.598 53.669 52.037 0.058 0.000 0.622 495 A CB -0.290 18.759 19.000 0.082 0.000 0.824 495 A HN 0.489 nan 8.150 nan 0.000 0.444 496 K N 0.094 120.494 120.400 0.001 0.000 2.025 496 K HA 0.038 4.348 4.320 -0.017 0.000 0.207 496 K C 2.180 178.777 176.600 -0.006 0.000 1.049 496 K CA 1.156 57.440 56.287 -0.005 0.000 0.933 496 K CB -0.339 32.155 32.500 -0.011 0.000 0.714 496 K HN 0.388 nan 8.250 nan 0.000 0.438 497 A N 0.970 123.782 122.820 -0.012 0.000 2.024 497 A HA -0.142 4.168 4.320 -0.017 0.000 0.220 497 A C 2.051 179.636 177.584 0.003 0.000 1.164 497 A CA 1.240 53.274 52.037 -0.006 0.000 0.643 497 A CB -0.382 18.608 19.000 -0.016 0.000 0.806 497 A HN 0.269 nan 8.150 nan 0.000 0.451 498 L N -1.576 119.652 121.223 0.009 0.000 2.145 498 L HA 0.060 4.390 4.340 -0.017 0.000 0.201 498 L C 2.386 179.249 176.870 -0.012 0.000 1.075 498 L CA 2.565 57.413 54.840 0.014 0.000 0.773 498 L CB -0.875 41.208 42.059 0.040 0.000 0.936 498 L HN 0.260 nan 8.230 nan 0.000 0.451 499 T N -1.733 112.808 114.554 -0.021 0.000 3.007 499 T HA -0.123 4.217 4.350 -0.017 0.000 0.270 499 T C 1.923 176.602 174.700 -0.035 0.000 1.107 499 T CA 1.195 63.264 62.100 -0.051 0.000 1.118 499 T CB -0.395 68.442 68.868 -0.051 0.000 0.889 499 T HN 0.582 nan 8.240 nan 0.000 0.506 500 S N -0.019 115.671 115.700 -0.016 0.000 2.607 500 S HA 0.071 4.531 4.470 -0.017 0.000 0.224 500 S C 1.592 176.189 174.600 -0.005 0.000 0.969 500 S CA 0.190 58.385 58.200 -0.008 0.000 0.927 500 S CB -0.242 62.957 63.200 -0.001 0.000 0.772 500 S HN 0.698 nan 8.310 nan 0.000 0.533 501 Q N 0.053 119.849 119.800 -0.006 0.000 2.247 501 Q HA 0.373 4.703 4.340 -0.017 0.000 0.211 501 Q C 0.140 176.139 176.000 -0.000 0.000 0.861 501 Q CA -0.241 55.564 55.803 0.003 0.000 0.949 501 Q CB 0.444 29.190 28.738 0.015 0.000 1.115 501 Q HN 0.493 nan 8.270 nan 0.000 0.507 502 L N 2.832 124.045 121.223 -0.017 0.000 2.380 502 L HA 0.158 4.488 4.340 -0.017 0.000 0.273 502 L C 0.250 177.115 176.870 -0.009 0.000 1.138 502 L CA 0.203 55.030 54.840 -0.021 0.000 0.832 502 L CB 1.033 43.060 42.059 -0.053 0.000 1.124 502 L HN 0.092 nan 8.230 nan 0.000 0.454 503 T N -0.859 113.695 114.554 -0.000 0.000 2.895 503 T HA 0.216 4.556 4.350 -0.017 0.000 0.283 503 T C 0.691 175.392 174.700 0.001 0.000 1.014 503 T CA -0.838 61.263 62.100 0.002 0.000 1.037 503 T CB 1.531 70.403 68.868 0.007 0.000 1.006 503 T HN 0.595 nan 8.240 nan 0.000 0.468 504 D N 2.074 122.474 120.400 0.001 0.000 2.204 504 D HA -0.186 4.444 4.640 -0.017 0.000 0.189 504 D C 1.716 178.016 176.300 0.001 0.000 1.006 504 D CA 1.935 55.935 54.000 0.001 0.000 0.855 504 D CB -0.237 40.563 40.800 0.000 0.000 0.946 504 D HN 0.803 nan 8.370 nan 0.000 0.448 505 E N 0.147 120.347 120.200 -0.000 0.000 2.153 505 E HA -0.114 4.226 4.350 -0.017 0.000 0.194 505 E C 2.001 178.601 176.600 -0.000 0.000 0.988 505 E CA 0.795 57.193 56.400 -0.003 0.000 0.811 505 E CB -0.071 29.627 29.700 -0.004 0.000 0.746 505 E HN 0.393 nan 8.360 nan 0.000 0.466 506 E N -0.167 120.038 120.200 0.007 0.000 2.072 506 E HA -0.148 4.191 4.350 -0.017 0.000 0.191 506 E C 1.846 178.458 176.600 0.019 0.000 0.985 506 E CA 0.562 56.972 56.400 0.017 0.000 0.801 506 E CB -0.012 29.702 29.700 0.023 0.000 0.750 506 E HN 0.116 nan 8.360 nan 0.000 0.452 507 L N 0.473 121.703 121.223 0.012 0.000 2.012 507 L HA -0.223 4.106 4.340 -0.017 0.000 0.210 507 L C 2.330 179.213 176.870 0.022 0.000 1.073 507 L CA 1.652 56.503 54.840 0.018 0.000 0.748 507 L CB -0.496 41.569 42.059 0.010 0.000 0.891 507 L HN 0.139 nan 8.230 nan 0.000 0.431 508 A N -0.472 122.352 122.820 0.006 0.000 2.009 508 A HA -0.304 4.006 4.320 -0.017 0.000 0.222 508 A C 1.980 179.545 177.584 -0.033 0.000 1.175 508 A CA 2.197 54.228 52.037 -0.010 0.000 0.651 508 A CB -0.729 18.260 19.000 -0.019 0.000 0.815 508 A HN 0.725 nan 8.150 nan 0.000 0.459 509 Q N -2.035 117.750 119.800 -0.025 0.000 2.204 509 Q HA 0.417 4.747 4.340 -0.017 0.000 0.209 509 Q C 0.784 176.779 176.000 -0.008 0.000 0.861 509 Q CA 0.468 56.237 55.803 -0.058 0.000 0.971 509 Q CB -0.253 28.459 28.738 -0.043 0.000 1.095 509 Q HN 1.045 nan 8.270 nan 0.000 0.486 510 G N 1.723 110.556 108.800 0.056 0.000 2.136 510 G HA2 -0.285 3.665 3.960 -0.017 0.000 0.242 510 G HA3 -0.285 3.665 3.960 -0.017 0.000 0.242 510 G C -0.292 174.717 174.900 0.182 0.000 0.989 510 G CA -0.175 45.019 45.100 0.157 0.000 0.682 510 G HN 0.364 nan 8.290 nan 0.000 0.522 511 R N -0.254 120.318 120.500 0.119 0.000 2.221 511 R HA 0.535 4.865 4.340 -0.017 0.000 0.327 511 R C 1.202 177.531 176.300 0.048 0.000 1.033 511 R CA -0.545 55.628 56.100 0.121 0.000 0.887 511 R CB 0.673 31.034 30.300 0.101 0.000 1.057 511 R HN 0.240 nan 8.270 nan 0.000 0.455 512 L N 2.946 124.171 121.223 0.004 0.000 2.592 512 L HA 0.213 4.543 4.340 -0.017 0.000 0.227 512 L C -0.446 176.028 176.870 -0.660 0.000 1.127 512 L CA 0.264 54.945 54.840 -0.265 0.000 0.884 512 L CB 0.019 41.905 42.059 -0.288 0.000 1.065 512 L HN 0.561 nan 8.230 nan 0.000 0.457 513 Y N -1.246 119.001 120.300 -0.087 0.000 2.562 513 Y HA 0.418 4.958 4.550 -0.017 0.000 0.345 513 Y C -2.338 173.484 175.900 -0.130 0.000 1.045 513 Y CA -2.711 55.251 58.100 -0.230 0.000 1.028 513 Y CB 1.272 39.459 38.460 -0.455 0.000 1.297 513 Y HN -0.239 nan 8.280 nan 0.000 0.463 514 P HA 0.060 nan 4.420 nan 0.000 0.269 514 P C -2.613 174.806 177.300 0.198 0.000 1.215 514 P CA -1.090 62.062 63.100 0.087 0.000 0.780 514 P CB -0.036 31.715 31.700 0.086 0.000 0.898 515 P HA -0.036 nan 4.420 nan 0.000 0.266 515 P C 0.932 178.356 177.300 0.207 0.000 1.193 515 P CA -0.068 63.133 63.100 0.168 0.000 0.770 515 P CB 0.458 32.219 31.700 0.103 0.000 0.836 516 L N 2.981 124.306 121.223 0.170 0.000 2.217 516 L HA -0.070 4.260 4.340 -0.017 0.000 0.211 516 L C 2.406 179.287 176.870 0.018 0.000 1.107 516 L CA 1.800 56.679 54.840 0.066 0.000 0.783 516 L CB -1.380 40.690 42.059 0.018 0.000 0.919 516 L HN 0.459 nan 8.230 nan 0.000 0.442 517 A N -0.629 122.214 122.820 0.039 0.000 2.019 517 A HA -0.207 4.103 4.320 -0.017 0.000 0.219 517 A C 1.807 179.399 177.584 0.013 0.000 1.164 517 A CA 1.955 54.002 52.037 0.017 0.000 0.644 517 A CB -0.792 18.222 19.000 0.023 0.000 0.805 517 A HN 0.660 nan 8.150 nan 0.000 0.449 518 N N -0.846 117.877 118.700 0.038 0.000 2.268 518 N HA 0.146 4.876 4.740 -0.017 0.000 0.204 518 N C 1.088 176.618 175.510 0.033 0.000 1.124 518 N CA -0.099 52.971 53.050 0.035 0.000 0.838 518 N CB 0.123 38.641 38.487 0.053 0.000 0.994 518 N HN 0.383 nan 8.380 nan 0.000 0.489 519 I N 1.674 122.247 120.570 0.006 0.000 2.300 519 I HA -0.371 3.789 4.170 -0.017 0.000 0.252 519 I C 1.824 177.910 176.117 -0.051 0.000 1.119 519 I CA 1.793 63.065 61.300 -0.047 0.000 1.384 519 I CB -0.034 37.854 38.000 -0.186 0.000 1.062 519 I HN 0.203 nan 8.210 nan 0.000 0.426 520 Q N 0.912 120.686 119.800 -0.044 0.000 1.990 520 Q HA -0.202 4.127 4.340 -0.017 0.000 0.200 520 Q C 1.962 177.946 176.000 -0.027 0.000 0.980 520 Q CA 2.107 57.885 55.803 -0.043 0.000 0.832 520 Q CB -1.247 27.470 28.738 -0.036 0.000 0.897 520 Q HN 0.711 nan 8.270 nan 0.000 0.427 521 E N 1.080 121.273 120.200 -0.012 0.000 2.085 521 E HA -0.157 4.183 4.350 -0.017 0.000 0.194 521 E C 2.089 178.693 176.600 0.006 0.000 0.994 521 E CA 1.536 57.933 56.400 -0.004 0.000 0.801 521 E CB -0.553 29.148 29.700 0.002 0.000 0.743 521 E HN 0.168 nan 8.360 nan 0.000 0.453 522 V N 2.003 121.933 119.914 0.027 0.000 2.255 522 V HA -0.312 3.798 4.120 -0.017 0.000 0.247 522 V C 2.529 178.637 176.094 0.024 0.000 1.051 522 V CA 2.236 64.566 62.300 0.049 0.000 1.018 522 V CB -0.693 31.202 31.823 0.121 0.000 0.641 522 V HN 0.280 nan 8.190 nan 0.000 0.445 523 S N 0.241 115.940 115.700 -0.002 0.000 2.359 523 S HA -0.201 4.259 4.470 -0.017 0.000 0.222 523 S C 1.928 176.502 174.600 -0.043 0.000 1.038 523 S CA 1.886 60.059 58.200 -0.045 0.000 1.051 523 S CB -0.434 62.710 63.200 -0.093 0.000 0.944 523 S HN 0.420 nan 8.310 nan 0.000 0.433 524 I N 2.603 123.151 120.570 -0.036 0.000 2.208 524 I HA -0.176 3.984 4.170 -0.017 0.000 0.245 524 I C 2.033 178.141 176.117 -0.016 0.000 1.097 524 I CA 1.314 62.596 61.300 -0.031 0.000 1.363 524 I CB -1.705 36.279 38.000 -0.026 0.000 1.051 524 I HN 0.269 nan 8.210 nan 0.000 0.413 525 N N 1.168 119.865 118.700 -0.005 0.000 2.120 525 N HA -0.123 4.607 4.740 -0.017 0.000 0.188 525 N C 1.968 177.480 175.510 0.003 0.000 1.024 525 N CA 1.230 54.282 53.050 0.004 0.000 0.852 525 N CB -0.260 38.233 38.487 0.010 0.000 1.003 525 N HN 0.400 nan 8.380 nan 0.000 0.424 526 I N 0.794 121.361 120.570 -0.005 0.000 2.315 526 I HA -0.176 3.984 4.170 -0.017 0.000 0.248 526 I C 2.284 178.385 176.117 -0.027 0.000 1.117 526 I CA 0.674 61.965 61.300 -0.015 0.000 1.404 526 I CB -0.314 37.676 38.000 -0.018 0.000 1.071 526 I HN 0.038 nan 8.210 nan 0.000 0.419 527 A N 1.428 124.229 122.820 -0.033 0.000 1.883 527 A HA -0.197 4.113 4.320 -0.017 0.000 0.217 527 A C 2.256 179.843 177.584 0.006 0.000 1.186 527 A CA 1.707 53.723 52.037 -0.035 0.000 0.624 527 A CB -0.813 18.160 19.000 -0.045 0.000 0.822 527 A HN 0.361 nan 8.150 nan 0.000 0.444 528 I N -0.911 119.672 120.570 0.022 0.000 2.202 528 I HA -0.224 3.936 4.170 -0.017 0.000 0.242 528 I C 2.429 178.587 176.117 0.067 0.000 1.091 528 I CA 1.668 63.003 61.300 0.058 0.000 1.368 528 I CB -0.218 37.814 38.000 0.052 0.000 1.058 528 I HN 0.149 nan 8.210 nan 0.000 0.410 529 K N 0.327 120.754 120.400 0.044 0.000 2.103 529 K HA -0.140 4.169 4.320 -0.017 0.000 0.207 529 K C 1.956 178.602 176.600 0.077 0.000 1.048 529 K CA 1.233 57.552 56.287 0.053 0.000 0.930 529 K CB -0.227 32.289 32.500 0.025 0.000 0.716 529 K HN 0.130 nan 8.250 nan 0.000 0.444 530 V N 0.272 120.209 119.914 0.039 0.000 2.379 530 V HA -0.229 3.881 4.120 -0.017 0.000 0.245 530 V C 2.426 178.587 176.094 0.113 0.000 1.044 530 V CA 2.149 64.474 62.300 0.041 0.000 1.036 530 V CB -0.708 31.079 31.823 -0.060 0.000 0.664 530 V HN 0.581 nan 8.190 nan 0.000 0.453 531 T N -1.207 113.405 114.554 0.098 0.000 2.904 531 T HA -0.190 4.150 4.350 -0.017 0.000 0.267 531 T C 1.678 176.490 174.700 0.187 0.000 1.059 531 T CA 1.713 63.886 62.100 0.121 0.000 1.137 531 T CB -0.259 68.728 68.868 0.198 0.000 0.879 531 T HN 0.585 nan 8.240 nan 0.000 0.467 532 E N -0.514 119.794 120.200 0.180 0.000 2.077 532 E HA -0.119 4.221 4.350 -0.017 0.000 0.193 532 E C 1.845 178.528 176.600 0.138 0.000 0.989 532 E CA 1.457 57.954 56.400 0.161 0.000 0.800 532 E CB -0.321 29.449 29.700 0.117 0.000 0.746 532 E HN 0.714 nan 8.360 nan 0.000 0.452 533 Y N 1.348 121.668 120.300 0.033 0.000 2.114 533 Y HA -0.218 4.332 4.550 -0.000 0.000 0.284 533 Y C 2.015 177.907 175.900 -0.013 0.000 1.143 533 Y CA 1.425 59.529 58.100 0.006 0.000 1.135 533 Y CB -0.238 38.213 38.460 -0.016 0.000 0.980 533 Y HN -0.052 nan 8.280 nan 0.000 0.499 534 L N -1.144 120.096 121.223 0.030 0.000 2.012 534 L HA -0.313 4.017 4.340 -0.017 0.000 0.210 534 L C 2.274 179.001 176.870 -0.238 0.000 1.073 534 L CA 1.902 56.671 54.840 -0.119 0.000 0.748 534 L CB -0.827 41.154 42.059 -0.130 0.000 0.891 534 L HN 0.307 nan 8.230 nan 0.000 0.431 535 Y N -0.646 119.584 120.300 -0.116 0.000 2.181 535 Y HA -0.253 4.281 4.550 -0.025 0.000 0.288 535 Y C 2.583 178.377 175.900 -0.177 0.000 1.146 535 Y CA 0.913 58.927 58.100 -0.143 0.000 1.164 535 Y CB -0.208 38.188 38.460 -0.106 0.000 0.982 535 Y HN 0.171 nan 8.280 nan 0.000 0.515 536 A N -0.351 122.449 122.820 -0.033 0.000 2.121 536 A HA -0.148 4.161 4.320 -0.017 0.000 0.218 536 A C 1.505 178.969 177.584 -0.200 0.000 1.154 536 A CA 1.498 53.468 52.037 -0.112 0.000 0.679 536 A CB -0.331 18.593 19.000 -0.127 0.000 0.795 536 A HN 0.409 nan 8.150 nan 0.000 0.458 537 N N -0.167 118.356 118.700 -0.294 0.000 2.234 537 N HA 0.081 4.811 4.740 -0.017 0.000 0.227 537 N C -0.624 174.773 175.510 -0.189 0.000 1.151 537 N CA 0.037 52.916 53.050 -0.284 0.000 0.865 537 N CB 0.339 38.546 38.487 -0.468 0.000 1.066 537 N HN 0.144 nan 8.380 nan 0.000 0.515 541 F N 1.265 121.149 119.950 -0.110 0.000 2.698 541 F HA 0.314 4.837 4.527 -0.006 0.000 0.304 541 F C 1.202 177.069 175.800 0.112 0.000 1.108 541 F CA -0.254 57.757 58.000 0.018 0.000 1.263 541 F CB 0.708 39.709 39.000 0.001 0.000 1.013 541 F HN 0.562 nan 8.300 nan 0.000 0.532 542 R N 2.150 122.809 120.500 0.265 0.000 2.248 542 R HA 0.102 4.432 4.340 -0.017 0.000 0.328 542 R C -1.143 175.367 176.300 0.350 0.000 1.067 542 R CA -0.172 56.113 56.100 0.309 0.000 0.924 542 R CB 0.013 30.494 30.300 0.300 0.000 1.013 542 R HN 0.384 nan 8.270 nan 0.000 0.454 543 Y N 5.563 125.944 120.300 0.136 0.000 2.341 543 Y HA 0.644 5.183 4.550 -0.019 0.000 0.337 543 Y C -2.248 173.675 175.900 0.039 0.000 1.014 543 Y CA -2.070 56.075 58.100 0.075 0.000 1.111 543 Y CB 1.068 39.571 38.460 0.072 0.000 1.194 543 Y HN 0.492 nan 8.280 nan 0.000 0.462 544 P HA 0.226 nan 4.420 nan 0.000 0.284 544 P C -1.425 175.784 177.300 -0.153 0.000 1.287 544 P CA -0.762 62.324 63.100 -0.023 0.000 0.824 544 P CB 1.309 32.967 31.700 -0.070 0.000 1.180 545 E N 1.670 121.716 120.200 -0.257 0.000 2.217 545 E HA 0.148 4.488 4.350 -0.017 0.000 0.279 545 E C -1.698 174.574 176.600 -0.547 0.000 1.068 545 E CA -1.819 54.204 56.400 -0.629 0.000 0.882 545 E CB 0.052 29.316 29.700 -0.726 0.000 1.039 545 E HN 0.224 nan 8.360 nan 0.000 0.418 546 P HA -0.082 nan 4.420 nan 0.000 0.265 546 P C 0.186 177.291 177.300 -0.326 0.000 1.187 546 P CA 0.185 63.005 63.100 -0.465 0.000 0.766 546 P CB 1.059 32.362 31.700 -0.662 0.000 0.820 547 E N 1.506 121.589 120.200 -0.195 0.000 2.076 547 E HA -0.152 4.188 4.350 -0.017 0.000 0.190 547 E C -0.096 176.446 176.600 -0.096 0.000 0.979 547 E CA 1.038 57.355 56.400 -0.139 0.000 0.807 547 E CB 0.041 29.684 29.700 -0.094 0.000 0.761 547 E HN 0.543 nan 8.360 nan 0.000 0.454 548 D N 0.186 120.551 120.400 -0.058 0.000 2.473 548 D HA 0.094 4.724 4.640 -0.017 0.000 0.226 548 D C 0.568 176.891 176.300 0.039 0.000 1.089 548 D CA -0.276 53.718 54.000 -0.009 0.000 0.883 548 D CB 0.818 41.622 40.800 0.007 0.000 1.029 548 D HN -0.241 nan 8.370 nan 0.000 0.517 549 K N 2.477 122.903 120.400 0.044 0.000 2.044 549 K HA -0.112 4.198 4.320 -0.017 0.000 0.210 549 K C 1.920 178.616 176.600 0.159 0.000 1.049 549 K CA 1.466 57.832 56.287 0.133 0.000 0.927 549 K CB -0.501 32.068 32.500 0.116 0.000 0.713 549 K HN 0.505 nan 8.250 nan 0.000 0.443 550 A N 1.138 124.012 122.820 0.090 0.000 1.869 550 A HA -0.292 4.018 4.320 -0.017 0.000 0.218 550 A C 2.171 179.794 177.584 0.063 0.000 1.203 550 A CA 2.144 54.220 52.037 0.065 0.000 0.638 550 A CB -0.569 18.454 19.000 0.038 0.000 0.831 550 A HN 0.268 nan 8.150 nan 0.000 0.450 551 K N -1.974 118.466 120.400 0.067 0.000 2.097 551 K HA -0.187 4.123 4.320 -0.017 0.000 0.206 551 K C 1.942 178.592 176.600 0.083 0.000 1.049 551 K CA 1.649 57.970 56.287 0.056 0.000 0.933 551 K CB -0.362 32.167 32.500 0.049 0.000 0.717 551 K HN 0.589 nan 8.250 nan 0.000 0.442 552 Y N 1.310 121.611 120.300 0.001 0.000 2.151 552 Y HA -0.265 4.277 4.550 -0.013 0.000 0.284 552 Y C 1.804 177.716 175.900 0.020 0.000 1.166 552 Y CA 1.389 59.495 58.100 0.010 0.000 1.163 552 Y CB -0.352 38.119 38.460 0.018 0.000 0.974 552 Y HN -0.190 nan 8.280 nan 0.000 0.511 553 V N 1.304 121.158 119.914 -0.100 0.000 2.302 553 V HA -0.244 3.866 4.120 -0.017 0.000 0.243 553 V C 2.303 178.321 176.094 -0.128 0.000 1.036 553 V CA 2.182 64.376 62.300 -0.176 0.000 1.020 553 V CB -0.605 31.193 31.823 -0.041 0.000 0.657 553 V HN 0.305 nan 8.190 nan 0.000 0.453 554 K N 0.440 120.803 120.400 -0.062 0.000 2.211 554 K HA -0.246 4.064 4.320 -0.017 0.000 0.204 554 K C 1.942 178.503 176.600 -0.065 0.000 1.047 554 K CA 1.612 57.867 56.287 -0.053 0.000 0.935 554 K CB -0.258 32.224 32.500 -0.031 0.000 0.728 554 K HN 0.508 nan 8.250 nan 0.000 0.452 555 E N 1.619 121.775 120.200 -0.073 0.000 2.085 555 E HA -0.157 4.183 4.350 -0.017 0.000 0.194 555 E C 0.896 177.444 176.600 -0.086 0.000 0.994 555 E CA 1.257 57.616 56.400 -0.068 0.000 0.801 555 E CB 0.157 29.824 29.700 -0.056 0.000 0.743 555 E HN 0.306 nan 8.360 nan 0.000 0.453 556 R N 0.694 121.111 120.500 -0.137 0.000 2.893 556 R HA 0.130 4.460 4.340 -0.017 0.000 0.317 556 R C -0.394 175.871 176.300 -0.059 0.000 1.239 556 R CA 0.152 56.186 56.100 -0.110 0.000 1.128 556 R CB 0.124 30.314 30.300 -0.183 0.000 1.377 556 R HN 0.011 nan 8.270 nan 0.000 0.583 557 T N -2.647 111.881 114.554 -0.043 0.000 2.771 557 T HA 0.190 4.530 4.350 -0.017 0.000 0.281 557 T C -0.399 174.319 174.700 0.030 0.000 0.982 557 T CA -0.884 61.216 62.100 -0.000 0.000 0.978 557 T CB 1.403 70.257 68.868 -0.023 0.000 0.930 557 T HN 0.393 nan 8.240 nan 0.000 0.447 558 W N 3.753 125.001 121.300 -0.087 0.000 2.264 558 W HA 0.455 5.104 4.660 -0.018 0.000 0.331 558 W C 0.081 176.542 176.519 -0.098 0.000 1.364 558 W CA -0.306 56.986 57.345 -0.089 0.000 1.253 558 W CB 0.417 29.810 29.460 -0.112 0.000 1.215 558 W HN 0.630 nan 8.180 nan 0.000 0.561 559 R N 2.540 122.454 120.500 -0.978 0.000 2.668 559 R HA 0.257 4.586 4.340 -0.017 0.000 0.279 559 R C 1.195 176.615 176.300 -1.468 0.000 0.976 559 R CA 0.070 55.636 56.100 -0.891 0.000 0.978 559 R CB 1.641 31.640 30.300 -0.502 0.000 1.133 559 R HN 0.513 nan 8.270 nan 0.000 0.484 560 S N 0.699 115.854 115.700 -0.909 0.000 2.593 560 S HA 0.028 4.488 4.470 -0.017 0.000 0.217 560 S C -0.128 174.187 174.600 -0.476 0.000 0.966 560 S CA -0.182 57.611 58.200 -0.678 0.000 0.914 560 S CB -0.180 62.864 63.200 -0.260 0.000 0.776 560 S HN 0.536 nan 8.310 nan 0.000 0.523 561 E N 1.517 121.453 120.200 -0.439 0.000 2.360 561 E HA 0.105 4.444 4.350 -0.017 0.000 0.269 561 E C -0.766 175.690 176.600 -0.240 0.000 1.022 561 E CA -0.546 55.648 56.400 -0.343 0.000 0.887 561 E CB 0.150 29.710 29.700 -0.234 0.000 0.990 561 E HN 0.549 nan 8.360 nan 0.000 0.426 562 Y N 1.292 121.526 120.300 -0.110 0.000 2.717 562 Y HA -0.053 4.487 4.550 -0.017 0.000 0.330 562 Y C 0.625 176.483 175.900 -0.070 0.000 1.217 562 Y CA -0.024 58.025 58.100 -0.085 0.000 1.506 562 Y CB 0.517 38.923 38.460 -0.090 0.000 1.268 562 Y HN 0.331 nan 8.280 nan 0.000 0.561 563 D N 1.145 121.628 120.400 0.139 0.000 2.253 563 D HA 0.108 4.738 4.640 -0.017 0.000 0.249 563 D C -0.301 176.044 176.300 0.074 0.000 1.049 563 D CA -0.437 53.606 54.000 0.072 0.000 0.929 563 D CB 1.493 42.331 40.800 0.062 0.000 1.176 563 D HN 0.409 nan 8.370 nan 0.000 0.437 564 S N 0.873 116.608 115.700 0.057 0.000 2.565 564 S HA 0.179 4.639 4.470 -0.017 0.000 0.276 564 S C 0.627 175.267 174.600 0.066 0.000 1.326 564 S CA -0.414 57.821 58.200 0.058 0.000 1.045 564 S CB 0.277 63.505 63.200 0.047 0.000 0.918 564 S HN 0.403 nan 8.310 nan 0.000 0.505 565 L N 3.917 125.188 121.223 0.079 0.000 2.693 565 L HA 0.369 4.699 4.340 -0.017 0.000 0.235 565 L C 0.158 177.063 176.870 0.059 0.000 1.127 565 L CA -0.182 54.707 54.840 0.081 0.000 0.914 565 L CB -0.081 42.049 42.059 0.118 0.000 1.193 565 L HN 0.545 nan 8.230 nan 0.000 0.502 566 L N 1.901 123.155 121.223 0.053 0.000 2.499 566 L HA 0.115 4.445 4.340 -0.017 0.000 0.273 566 L C -1.635 175.258 176.870 0.037 0.000 1.195 566 L CA -1.447 53.416 54.840 0.038 0.000 0.882 566 L CB -0.027 42.055 42.059 0.037 0.000 1.133 566 L HN -0.066 nan 8.230 nan 0.000 0.483 567 P HA 0.012 nan 4.420 nan 0.000 0.271 567 P C -0.833 176.497 177.300 0.050 0.000 1.233 567 P CA -0.371 62.747 63.100 0.029 0.000 0.789 567 P CB 0.428 32.130 31.700 0.004 0.000 0.951 568 D N 0.926 121.374 120.400 0.080 0.000 2.453 568 D HA 0.176 4.806 4.640 -0.017 0.000 0.223 568 D C -0.933 175.477 176.300 0.183 0.000 1.183 568 D CA 0.029 54.123 54.000 0.155 0.000 0.933 568 D CB -0.330 40.592 40.800 0.204 0.000 1.038 568 D HN -0.110 nan 8.370 nan 0.000 0.513 569 V N 5.391 125.374 119.914 0.113 0.000 2.394 569 V HA 0.470 4.580 4.120 -0.017 0.000 0.282 569 V C -0.375 175.797 176.094 0.128 0.000 1.031 569 V CA -0.665 61.631 62.300 -0.005 0.000 0.881 569 V CB 0.423 32.220 31.823 -0.044 0.000 0.982 569 V HN 0.354 nan 8.190 nan 0.000 0.451 570 Y N 0.786 121.085 120.300 -0.002 0.000 2.544 570 Y HA 0.681 5.221 4.550 -0.016 0.000 0.342 570 Y C -0.378 175.554 175.900 0.052 0.000 1.062 570 Y CA -1.336 56.787 58.100 0.038 0.000 1.023 570 Y CB 1.156 39.661 38.460 0.076 0.000 1.308 570 Y HN 0.529 nan 8.280 nan 0.000 0.457 571 E N 1.621 121.967 120.200 0.244 0.000 2.373 571 E HA 0.054 4.394 4.350 -0.017 0.000 0.267 571 E C -1.341 175.505 176.600 0.411 0.000 1.032 571 E CA -0.294 56.227 56.400 0.203 0.000 0.889 571 E CB 0.707 30.499 29.700 0.154 0.000 0.984 571 E HN 0.565 nan 8.360 nan 0.000 0.425 572 W N 2.863 124.202 121.300 0.065 0.000 2.438 572 W HA 0.299 4.948 4.660 -0.017 0.000 0.324 572 W C -1.530 175.021 176.519 0.052 0.000 1.119 572 W CA -2.169 55.222 57.345 0.077 0.000 1.221 572 W CB -0.215 29.268 29.460 0.038 0.000 1.253 572 W HN 0.494 nan 8.180 nan 0.000 0.555 573 P HA 0.000 nan 4.420 nan 0.000 0.216 573 P CA 0.000 63.133 63.100 0.055 0.000 0.800 573 P CB 0.000 31.688 31.700 -0.020 0.000 0.726