REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1efk_1_B 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 0.000 176.138 176.117 0.036 0.000 1.063 21 I CA 0.000 61.328 61.300 0.047 0.000 1.566 21 I CB 0.000 38.034 38.000 0.057 0.000 1.214 22 K N 2.717 123.134 120.400 0.028 0.000 2.367 22 K HA 0.193 4.512 4.320 -0.002 0.000 0.194 22 K C 0.139 176.745 176.600 0.011 0.000 1.027 22 K CA 0.140 56.438 56.287 0.019 0.000 1.075 22 K CB 0.419 32.930 32.500 0.019 0.000 0.845 22 K HN 0.612 nan 8.250 nan 0.000 0.529 23 E N 1.636 121.843 120.200 0.011 0.000 2.250 23 E HA 0.183 4.532 4.350 -0.002 0.000 0.265 23 E C -0.776 175.821 176.600 -0.006 0.000 1.033 23 E CA -0.398 56.003 56.400 0.001 0.000 0.888 23 E CB 0.971 30.671 29.700 0.001 0.000 1.151 23 E HN 0.008 nan 8.360 nan 0.000 0.412 24 K N 0.793 121.180 120.400 -0.021 0.000 2.522 24 K HA 0.679 4.998 4.320 -0.002 0.000 0.275 24 K C -0.182 176.384 176.600 -0.057 0.000 1.006 24 K CA -0.322 55.940 56.287 -0.041 0.000 0.890 24 K CB 1.218 33.694 32.500 -0.040 0.000 1.475 24 K HN 0.753 nan 8.250 nan 0.000 0.441 25 G N 1.809 110.556 108.800 -0.088 0.000 2.750 25 G HA2 -0.249 3.710 3.960 -0.002 0.000 0.228 25 G HA3 -0.249 3.710 3.960 -0.002 0.000 0.228 25 G C 0.385 175.229 174.900 -0.093 0.000 1.367 25 G CA 0.133 45.177 45.100 -0.092 0.000 0.871 25 G HN 0.691 nan 8.290 nan 0.000 0.560 26 K N 0.742 121.094 120.400 -0.080 0.000 2.137 26 K HA -0.209 4.110 4.320 -0.002 0.000 0.216 26 K C 0.412 176.987 176.600 -0.043 0.000 1.052 26 K CA 2.808 59.057 56.287 -0.063 0.000 0.939 26 K CB -1.504 30.969 32.500 -0.045 0.000 0.724 26 K HN 0.371 nan 8.250 nan 0.000 0.465 27 P HA -0.149 nan 4.420 nan 0.000 0.217 27 P C 0.856 178.155 177.300 -0.002 0.000 1.148 27 P CA 0.878 63.967 63.100 -0.019 0.000 0.834 27 P CB 0.006 31.694 31.700 -0.020 0.000 0.783 31 N N 2.462 121.174 118.700 0.019 0.000 2.406 31 N HA 0.230 4.969 4.740 -0.002 0.000 0.251 31 N C -1.915 173.613 175.510 0.031 0.000 1.069 31 N CA -1.881 51.175 53.050 0.010 0.000 0.947 31 N CB 1.638 40.133 38.487 0.013 0.000 1.111 31 N HN -0.106 nan 8.380 nan 0.000 0.497 32 P HA -0.122 nan 4.420 nan 0.000 0.218 32 P C 1.137 178.466 177.300 0.049 0.000 1.148 32 P CA 0.944 64.053 63.100 0.014 0.000 0.822 32 P CB 0.345 32.021 31.700 -0.040 0.000 0.784 33 R N -0.006 120.517 120.500 0.039 0.000 2.159 33 R HA -0.093 4.246 4.340 -0.002 0.000 0.237 33 R C 1.610 177.975 176.300 0.110 0.000 1.131 33 R CA 2.270 58.411 56.100 0.069 0.000 0.982 33 R CB -1.020 29.301 30.300 0.035 0.000 0.868 33 R HN 0.287 nan 8.270 nan 0.000 0.453 34 T N -3.991 110.625 114.554 0.104 0.000 2.955 34 T HA 0.169 4.518 4.350 -0.002 0.000 0.251 34 T C 0.449 175.238 174.700 0.147 0.000 1.002 34 T CA -0.403 61.778 62.100 0.135 0.000 0.970 34 T CB -0.278 68.679 68.868 0.149 0.000 1.091 34 T HN 0.034 nan 8.240 nan 0.000 0.495 35 N N 2.129 120.914 118.700 0.142 0.000 2.359 35 N HA 0.083 4.822 4.740 -0.002 0.000 0.261 35 N C 0.584 176.058 175.510 -0.060 0.000 1.267 35 N CA 0.425 53.565 53.050 0.151 0.000 0.864 35 N CB 0.686 39.249 38.487 0.126 0.000 1.063 35 N HN 0.337 nan 8.380 nan 0.000 0.474 36 K N 1.979 122.084 120.400 -0.493 0.000 2.380 36 K HA 0.205 4.524 4.320 -0.002 0.000 0.198 36 K C 0.667 176.995 176.600 -0.453 0.000 1.070 36 K CA 0.288 56.040 56.287 -0.892 0.000 1.040 36 K CB 0.170 31.424 32.500 -2.077 0.000 0.903 36 K HN 0.836 nan 8.250 nan 0.000 0.549 40 F N 3.104 122.923 119.950 -0.219 0.000 2.506 40 F HA 0.334 4.861 4.527 -0.001 0.000 0.371 40 F C 1.746 177.482 175.800 -0.107 0.000 1.078 40 F CA 1.225 59.129 58.000 -0.160 0.000 1.195 40 F CB 0.957 39.891 39.000 -0.110 0.000 1.099 40 F HN 0.303 nan 8.300 nan 0.000 0.548 41 T N 1.898 116.511 114.554 0.100 0.000 2.734 41 T HA -0.004 4.346 4.350 -0.002 0.000 0.314 41 T C 1.069 175.802 174.700 0.055 0.000 1.057 41 T CA -0.729 61.401 62.100 0.052 0.000 1.047 41 T CB 0.818 69.705 68.868 0.032 0.000 0.991 41 T HN 0.593 nan 8.240 nan 0.000 0.540 42 L N 0.755 121.994 121.223 0.026 0.000 2.027 42 L HA 0.028 4.367 4.340 -0.002 0.000 0.206 42 L C 3.053 179.926 176.870 0.005 0.000 1.074 42 L CA 1.732 56.579 54.840 0.011 0.000 0.745 42 L CB -0.977 41.085 42.059 0.005 0.000 0.898 42 L HN 0.891 nan 8.230 nan 0.000 0.433 43 Q N -0.749 119.057 119.800 0.010 0.000 2.181 43 Q HA -0.269 4.070 4.340 -0.002 0.000 0.205 43 Q C 2.061 178.064 176.000 0.006 0.000 0.980 43 Q CA 2.079 57.886 55.803 0.006 0.000 0.862 43 Q CB 0.037 28.782 28.738 0.012 0.000 0.905 43 Q HN 0.632 nan 8.270 nan 0.000 0.429 44 E N -0.513 119.702 120.200 0.024 0.000 2.076 44 E HA -0.104 4.245 4.350 -0.002 0.000 0.190 44 E C 1.987 178.563 176.600 -0.040 0.000 0.979 44 E CA 0.471 56.889 56.400 0.030 0.000 0.807 44 E CB 0.179 29.957 29.700 0.130 0.000 0.761 44 E HN 0.206 nan 8.360 nan 0.000 0.454 45 R N 0.709 121.178 120.500 -0.052 0.000 2.105 45 R HA -0.088 4.251 4.340 -0.002 0.000 0.239 45 R C 1.106 177.348 176.300 -0.095 0.000 1.135 45 R CA 0.918 56.945 56.100 -0.121 0.000 0.967 45 R CB -0.106 30.145 30.300 -0.081 0.000 0.861 45 R HN 0.222 nan 8.270 nan 0.000 0.442 49 G N 1.348 110.088 108.800 -0.101 0.000 2.171 49 G HA2 -0.253 3.706 3.960 -0.002 0.000 0.238 49 G HA3 -0.253 3.706 3.960 -0.002 0.000 0.238 49 G C 0.292 175.114 174.900 -0.129 0.000 1.039 49 G CA 0.492 45.533 45.100 -0.099 0.000 0.759 49 G HN 0.291 nan 8.290 nan 0.000 0.501 50 L N -0.856 120.266 121.223 -0.168 0.000 2.664 50 L HA 0.326 4.665 4.340 -0.002 0.000 0.233 50 L C 1.343 178.131 176.870 -0.137 0.000 1.113 50 L CA -0.406 54.313 54.840 -0.202 0.000 0.896 50 L CB 0.019 41.856 42.059 -0.370 0.000 1.163 50 L HN 0.130 nan 8.230 nan 0.000 0.497 51 Q N 1.529 121.269 119.800 -0.101 0.000 2.286 51 Q HA 0.111 4.450 4.340 -0.002 0.000 0.290 51 Q C 1.268 177.234 176.000 -0.057 0.000 1.049 51 Q CA 1.443 57.205 55.803 -0.068 0.000 0.923 51 Q CB 0.906 29.613 28.738 -0.052 0.000 1.183 51 Q HN 0.467 nan 8.270 nan 0.000 0.383 52 G N 2.412 111.185 108.800 -0.045 0.000 2.299 52 G HA2 -0.302 3.657 3.960 -0.002 0.000 0.237 52 G HA3 -0.302 3.657 3.960 -0.002 0.000 0.237 52 G C 0.774 175.652 174.900 -0.037 0.000 1.027 52 G CA 0.338 45.417 45.100 -0.035 0.000 0.619 52 G HN 0.550 nan 8.290 nan 0.000 0.513 53 L N 0.325 121.517 121.223 -0.052 0.000 2.313 53 L HA 0.381 4.721 4.340 -0.002 0.000 0.214 53 L C 1.112 177.959 176.870 -0.037 0.000 1.119 53 L CA 0.559 55.368 54.840 -0.051 0.000 0.809 53 L CB -0.135 41.877 42.059 -0.077 0.000 0.933 53 L HN 0.218 nan 8.230 nan 0.000 0.449 54 L N -0.816 120.386 121.223 -0.034 0.000 2.342 54 L HA 0.465 4.805 4.340 -0.002 0.000 0.271 54 L C -2.173 174.697 176.870 0.000 0.000 1.008 54 L CA -2.095 52.741 54.840 -0.006 0.000 0.818 54 L CB 1.240 43.304 42.059 0.008 0.000 1.296 54 L HN -0.258 nan 8.230 nan 0.000 0.427 55 P HA 0.030 nan 4.420 nan 0.000 0.267 55 P C -1.976 175.328 177.300 0.008 0.000 1.201 55 P CA -0.777 62.328 63.100 0.009 0.000 0.775 55 P CB -0.042 31.666 31.700 0.014 0.000 0.854 56 P HA -0.103 nan 4.420 nan 0.000 0.236 56 P C 0.128 177.432 177.300 0.007 0.000 1.172 56 P CA 1.154 64.255 63.100 0.003 0.000 0.759 56 P CB 0.236 31.937 31.700 0.000 0.000 0.843 57 K N 0.970 121.376 120.400 0.011 0.000 2.156 57 K HA 0.389 4.708 4.320 -0.002 0.000 0.271 57 K C -0.557 176.053 176.600 0.017 0.000 0.995 57 K CA -0.635 55.660 56.287 0.013 0.000 0.890 57 K CB 0.391 32.900 32.500 0.014 0.000 1.073 57 K HN -0.191 nan 8.250 nan 0.000 0.454 58 I N 3.575 124.154 120.570 0.014 0.000 2.321 58 I HA 0.261 4.430 4.170 -0.002 0.000 0.291 58 I C 0.175 176.297 176.117 0.009 0.000 0.998 58 I CA -0.312 60.995 61.300 0.012 0.000 1.227 58 I CB 1.514 39.520 38.000 0.010 0.000 1.368 58 I HN 0.641 nan 8.210 nan 0.000 0.466 59 E N 3.347 123.549 120.200 0.003 0.000 2.285 59 E HA 0.615 4.964 4.350 -0.002 0.000 0.254 59 E C -0.386 176.219 176.600 0.008 0.000 1.011 59 E CA -0.814 55.592 56.400 0.010 0.000 0.873 59 E CB 1.873 31.585 29.700 0.020 0.000 1.229 59 E HN 0.656 nan 8.360 nan 0.000 0.422 60 T N -2.643 111.931 114.554 0.034 0.000 2.924 60 T HA 0.145 4.495 4.350 -0.002 0.000 0.291 60 T C 0.756 175.520 174.700 0.108 0.000 1.045 60 T CA -0.734 61.402 62.100 0.060 0.000 1.015 60 T CB 1.806 70.702 68.868 0.048 0.000 1.103 60 T HN 0.472 nan 8.240 nan 0.000 0.496 61 Q N -0.030 119.879 119.800 0.182 0.000 2.181 61 Q HA -0.176 4.163 4.340 -0.002 0.000 0.205 61 Q C 1.095 177.133 176.000 0.063 0.000 0.980 61 Q CA 1.857 57.764 55.803 0.173 0.000 0.862 61 Q CB -0.134 28.636 28.738 0.053 0.000 0.905 61 Q HN 0.727 nan 8.270 nan 0.000 0.429 62 D N 0.291 120.721 120.400 0.050 0.000 2.104 62 D HA -0.173 4.466 4.640 -0.002 0.000 0.194 62 D C 1.828 178.160 176.300 0.052 0.000 0.994 62 D CA 1.196 55.220 54.000 0.041 0.000 0.830 62 D CB -0.228 40.593 40.800 0.036 0.000 0.959 62 D HN 0.362 nan 8.370 nan 0.000 0.452 63 I N 0.525 121.127 120.570 0.054 0.000 2.179 63 I HA -0.292 3.877 4.170 -0.002 0.000 0.242 63 I C 2.367 178.520 176.117 0.060 0.000 1.088 63 I CA 1.148 62.480 61.300 0.054 0.000 1.357 63 I CB -0.546 37.481 38.000 0.047 0.000 1.051 63 I HN 0.024 nan 8.210 nan 0.000 0.409 64 Q N 1.005 120.844 119.800 0.065 0.000 2.061 64 Q HA -0.188 4.151 4.340 -0.002 0.000 0.204 64 Q C 2.544 178.573 176.000 0.049 0.000 0.984 64 Q CA 1.948 57.792 55.803 0.068 0.000 0.846 64 Q CB -0.334 28.457 28.738 0.087 0.000 0.902 64 Q HN 0.590 nan 8.270 nan 0.000 0.421 65 A N 0.966 123.797 122.820 0.017 0.000 1.892 65 A HA -0.218 4.101 4.320 -0.002 0.000 0.218 65 A C 2.060 179.640 177.584 -0.007 0.000 1.188 65 A CA 1.264 53.277 52.037 -0.039 0.000 0.631 65 A CB -0.886 18.112 19.000 -0.003 0.000 0.822 65 A HN 0.390 nan 8.150 nan 0.000 0.447 66 L N -0.954 120.316 121.223 0.080 0.000 2.079 66 L HA -0.212 4.127 4.340 -0.002 0.000 0.210 66 L C 2.844 179.772 176.870 0.095 0.000 1.081 66 L CA 1.854 56.768 54.840 0.122 0.000 0.752 66 L CB -0.314 41.803 42.059 0.096 0.000 0.896 66 L HN 0.548 nan 8.230 nan 0.000 0.433 67 R N -0.753 119.796 120.500 0.083 0.000 2.115 67 R HA -0.235 4.104 4.340 -0.002 0.000 0.230 67 R C 2.284 178.644 176.300 0.101 0.000 1.111 67 R CA 1.568 57.718 56.100 0.083 0.000 0.976 67 R CB -0.326 30.029 30.300 0.091 0.000 0.870 67 R HN 0.307 nan 8.270 nan 0.000 0.445 68 F N 0.689 120.615 119.950 -0.039 0.000 2.074 68 F HA -0.112 4.414 4.527 -0.002 0.000 0.293 68 F C 1.772 177.579 175.800 0.013 0.000 1.116 68 F CA 1.969 59.948 58.000 -0.036 0.000 1.212 68 F CB -0.430 38.416 39.000 -0.256 0.000 0.998 68 F HN 0.097 nan 8.300 nan 0.000 0.471 69 H N -0.987 118.088 119.070 0.008 0.000 2.387 69 H HA -0.114 4.441 4.556 -0.001 0.000 0.299 69 H C 2.223 177.472 175.328 -0.131 0.000 1.090 69 H CA 1.289 57.277 56.048 -0.100 0.000 1.332 69 H CB -0.139 29.674 29.762 0.084 0.000 1.386 69 H HN 0.087 nan 8.280 nan 0.000 0.516 70 R N 0.768 121.291 120.500 0.038 0.000 2.081 70 R HA -0.082 4.258 4.340 -0.002 0.000 0.235 70 R C 1.976 178.237 176.300 -0.066 0.000 1.131 70 R CA 1.374 57.476 56.100 0.002 0.000 0.960 70 R CB -0.139 30.172 30.300 0.019 0.000 0.856 70 R HN 0.363 nan 8.270 nan 0.000 0.436 71 N N -0.245 118.387 118.700 -0.114 0.000 2.250 71 N HA -0.127 4.612 4.740 -0.002 0.000 0.181 71 N C 1.591 176.953 175.510 -0.248 0.000 1.017 71 N CA 0.981 53.922 53.050 -0.181 0.000 0.866 71 N CB -0.045 38.331 38.487 -0.185 0.000 0.985 71 N HN 0.129 nan 8.380 nan 0.000 0.429 72 L N 2.233 123.268 121.223 -0.314 0.000 2.056 72 L HA -0.061 4.279 4.340 -0.002 0.000 0.207 72 L C 1.840 178.633 176.870 -0.129 0.000 1.078 72 L CA 1.656 56.334 54.840 -0.269 0.000 0.749 72 L CB -0.292 41.436 42.059 -0.552 0.000 0.901 72 L HN -0.138 nan 8.230 nan 0.000 0.433 73 K N 0.236 120.577 120.400 -0.099 0.000 2.442 73 K HA -0.040 4.279 4.320 -0.002 0.000 0.198 73 K C 0.760 177.332 176.600 -0.047 0.000 1.042 73 K CA 0.584 56.843 56.287 -0.045 0.000 0.958 73 K CB -0.177 32.309 32.500 -0.022 0.000 0.766 73 K HN 0.368 nan 8.250 nan 0.000 0.474 77 S N 2.167 117.877 115.700 0.017 0.000 2.638 77 S HA 0.727 5.196 4.470 -0.002 0.000 0.298 77 S C -2.348 172.280 174.600 0.048 0.000 1.111 77 S CA -1.346 56.869 58.200 0.025 0.000 1.027 77 S CB 2.077 65.288 63.200 0.018 0.000 1.064 77 S HN 0.046 nan 8.310 nan 0.000 0.525 78 P HA -0.008 nan 4.420 nan 0.000 0.216 78 P C 1.595 178.960 177.300 0.108 0.000 1.153 78 P CA 0.236 63.380 63.100 0.074 0.000 0.844 78 P CB -0.013 31.713 31.700 0.045 0.000 0.787 79 L N 0.498 121.760 121.223 0.065 0.000 2.131 79 L HA -0.136 4.203 4.340 -0.002 0.000 0.210 79 L C 2.207 179.173 176.870 0.159 0.000 1.092 79 L CA 1.860 56.748 54.840 0.080 0.000 0.759 79 L CB -1.221 40.843 42.059 0.008 0.000 0.903 79 L HN -0.038 nan 8.230 nan 0.000 0.435 80 E N -0.697 119.571 120.200 0.113 0.000 2.107 80 E HA -0.212 4.137 4.350 -0.002 0.000 0.191 80 E C 1.988 178.686 176.600 0.164 0.000 0.982 80 E CA 0.929 57.394 56.400 0.109 0.000 0.809 80 E CB -0.008 29.725 29.700 0.054 0.000 0.756 80 E HN 0.514 nan 8.360 nan 0.000 0.459 81 K N -0.260 120.246 120.400 0.176 0.000 2.097 81 K HA -0.170 4.149 4.320 -0.002 0.000 0.205 81 K C 2.131 178.898 176.600 0.278 0.000 1.050 81 K CA 1.236 57.658 56.287 0.224 0.000 0.938 81 K CB -0.330 32.280 32.500 0.183 0.000 0.718 81 K HN 0.258 nan 8.250 nan 0.000 0.442 82 Y N 2.285 122.665 120.300 0.133 0.000 2.145 82 Y HA -0.211 4.338 4.550 -0.002 0.000 0.286 82 Y C 1.950 177.930 175.900 0.133 0.000 1.145 82 Y CA 1.381 59.557 58.100 0.126 0.000 1.148 82 Y CB -0.213 38.304 38.460 0.094 0.000 0.981 82 Y HN -0.096 nan 8.280 nan 0.000 0.507 83 I N -0.644 120.077 120.570 0.252 0.000 2.151 83 I HA -0.363 3.806 4.170 -0.002 0.000 0.243 83 I C 2.265 178.435 176.117 0.089 0.000 1.080 83 I CA 2.027 63.401 61.300 0.122 0.000 1.339 83 I CB -0.992 37.105 38.000 0.162 0.000 1.039 83 I HN 0.332 nan 8.210 nan 0.000 0.409 84 Y N 2.589 122.908 120.300 0.032 0.000 2.089 84 Y HA -0.153 4.396 4.550 -0.002 0.000 0.282 84 Y C 1.747 177.707 175.900 0.100 0.000 1.139 84 Y CA 0.751 58.885 58.100 0.058 0.000 1.123 84 Y CB -0.483 38.022 38.460 0.076 0.000 0.980 84 Y HN 0.064 nan 8.280 nan 0.000 0.493 88 I N 1.363 121.827 120.570 -0.176 0.000 2.361 88 I HA -0.167 4.002 4.170 -0.002 0.000 0.251 88 I C 2.565 178.518 176.117 -0.272 0.000 1.133 88 I CA 1.672 62.891 61.300 -0.135 0.000 1.413 88 I CB -0.116 37.859 38.000 -0.042 0.000 1.073 88 I HN 0.280 nan 8.210 nan 0.000 0.424 89 Q N 1.179 120.557 119.800 -0.703 0.000 2.291 89 Q HA -0.183 4.156 4.340 -0.002 0.000 0.206 89 Q C 1.371 177.094 176.000 -0.462 0.000 0.976 89 Q CA 1.168 56.348 55.803 -1.038 0.000 0.875 89 Q CB 0.248 28.008 28.738 -1.631 0.000 0.927 89 Q HN 0.453 nan 8.270 nan 0.000 0.450 90 E N -0.440 119.567 120.200 -0.321 0.000 2.474 90 E HA 0.018 4.367 4.350 -0.002 0.000 0.195 90 E C 1.049 177.575 176.600 -0.123 0.000 1.039 90 E CA 0.093 56.375 56.400 -0.196 0.000 0.881 90 E CB 0.486 30.079 29.700 -0.179 0.000 0.970 90 E HN 0.314 nan 8.360 nan 0.000 0.486 91 R N 0.383 120.818 120.500 -0.107 0.000 2.243 91 R HA 0.098 4.438 4.340 -0.002 0.000 0.193 91 R C -0.157 176.139 176.300 -0.007 0.000 0.933 91 R CA 0.319 56.394 56.100 -0.042 0.000 1.105 91 R CB 0.617 30.902 30.300 -0.024 0.000 1.169 91 R HN -0.066 nan 8.270 nan 0.000 0.599 92 N N 1.134 119.828 118.700 -0.010 0.000 2.664 92 N HA 0.019 4.758 4.740 -0.002 0.000 0.268 92 N C -0.353 175.201 175.510 0.073 0.000 1.222 92 N CA -0.082 52.998 53.050 0.050 0.000 0.805 92 N CB 1.554 40.089 38.487 0.080 0.000 1.399 92 N HN 0.161 nan 8.380 nan 0.000 0.547 93 E N 2.316 122.571 120.200 0.093 0.000 2.033 93 E HA -0.255 4.094 4.350 -0.002 0.000 0.199 93 E C 0.987 177.799 176.600 0.354 0.000 1.011 93 E CA 1.582 58.093 56.400 0.185 0.000 0.815 93 E CB 0.240 30.062 29.700 0.203 0.000 0.755 93 E HN 0.487 nan 8.360 nan 0.000 0.451 94 K N -0.047 120.548 120.400 0.324 0.000 2.089 94 K HA -0.213 4.107 4.320 -0.002 0.000 0.210 94 K C 2.127 178.736 176.600 0.016 0.000 1.048 94 K CA 1.521 57.941 56.287 0.221 0.000 0.926 94 K CB -0.288 32.200 32.500 -0.021 0.000 0.714 94 K HN 0.148 nan 8.250 nan 0.000 0.448 95 L N -0.112 121.103 121.223 -0.014 0.000 2.156 95 L HA -0.001 4.338 4.340 -0.002 0.000 0.208 95 L C 1.860 178.655 176.870 -0.124 0.000 1.095 95 L CA 1.318 56.101 54.840 -0.096 0.000 0.770 95 L CB -0.536 41.510 42.059 -0.021 0.000 0.914 95 L HN 0.197 nan 8.230 nan 0.000 0.439 96 F N -0.345 119.475 119.950 -0.217 0.000 2.095 96 F HA -0.285 4.241 4.527 -0.002 0.000 0.298 96 F C 1.970 177.532 175.800 -0.397 0.000 1.104 96 F CA 1.904 59.675 58.000 -0.382 0.000 1.232 96 F CB -0.601 38.137 39.000 -0.437 0.000 0.987 96 F HN 0.143 nan 8.300 nan 0.000 0.475 97 Y N -0.172 120.083 120.300 -0.075 0.000 2.373 97 Y HA -0.115 4.434 4.550 -0.002 0.000 0.293 97 Y C 2.509 178.306 175.900 -0.172 0.000 1.129 97 Y CA 1.121 59.154 58.100 -0.113 0.000 1.226 97 Y CB -0.350 38.300 38.460 0.316 0.000 1.000 97 Y HN 0.059 nan 8.280 nan 0.000 0.549 98 R N 0.481 120.931 120.500 -0.082 0.000 2.115 98 R HA -0.096 4.243 4.340 -0.002 0.000 0.226 98 R C 1.610 177.791 176.300 -0.197 0.000 1.100 98 R CA 1.410 57.427 56.100 -0.138 0.000 0.980 98 R CB -0.810 29.380 30.300 -0.184 0.000 0.875 98 R HN 0.225 nan 8.270 nan 0.000 0.445 99 I N 0.257 120.613 120.570 -0.358 0.000 2.493 99 I HA -0.122 4.047 4.170 -0.002 0.000 0.254 99 I C 1.171 177.074 176.117 -0.356 0.000 1.160 99 I CA 0.814 61.823 61.300 -0.485 0.000 1.445 99 I CB -0.085 37.309 38.000 -1.010 0.000 1.086 99 I HN 0.186 nan 8.210 nan 0.000 0.433 100 L N -0.818 120.176 121.223 -0.383 0.000 2.102 100 L HA -0.088 4.251 4.340 -0.002 0.000 0.202 100 L C 2.436 179.233 176.870 -0.121 0.000 1.076 100 L CA 1.414 56.096 54.840 -0.265 0.000 0.761 100 L CB -1.578 40.299 42.059 -0.302 0.000 0.921 100 L HN 0.252 nan 8.230 nan 0.000 0.444 101 Q N 0.070 119.813 119.800 -0.095 0.000 2.133 101 Q HA -0.284 4.055 4.340 -0.002 0.000 0.208 101 Q C 1.722 177.700 176.000 -0.035 0.000 0.991 101 Q CA 2.177 57.950 55.803 -0.050 0.000 0.867 101 Q CB -0.063 28.649 28.738 -0.044 0.000 0.911 101 Q HN 0.425 nan 8.270 nan 0.000 0.417 102 D N 0.087 120.477 120.400 -0.017 0.000 2.133 102 D HA -0.136 4.503 4.640 -0.002 0.000 0.195 102 D C 0.197 176.497 176.300 -0.001 0.000 0.997 102 D CA 1.614 55.632 54.000 0.030 0.000 0.840 102 D CB 0.006 40.914 40.800 0.179 0.000 0.947 102 D HN 0.301 nan 8.370 nan 0.000 0.452 103 D N -1.486 118.915 120.400 0.000 0.000 3.117 103 D HA 0.007 4.646 4.640 -0.002 0.000 0.241 103 D C 0.836 177.128 176.300 -0.013 0.000 1.385 103 D CA -0.314 53.679 54.000 -0.013 0.000 0.855 103 D CB -0.416 40.371 40.800 -0.022 0.000 1.498 103 D HN -0.048 nan 8.370 nan 0.000 0.584 104 I N 1.516 122.066 120.570 -0.033 0.000 2.185 104 I HA -0.234 3.935 4.170 -0.002 0.000 0.246 104 I C 1.966 178.060 176.117 -0.040 0.000 1.088 104 I CA 1.954 63.224 61.300 -0.050 0.000 1.347 104 I CB 0.194 38.152 38.000 -0.071 0.000 1.041 104 I HN 0.386 nan 8.210 nan 0.000 0.415 105 E N -0.518 119.663 120.200 -0.032 0.000 2.160 105 E HA -0.237 4.112 4.350 -0.002 0.000 0.195 105 E C 2.163 178.764 176.600 0.003 0.000 0.991 105 E CA 1.544 57.932 56.400 -0.019 0.000 0.810 105 E CB -0.184 29.512 29.700 -0.006 0.000 0.742 105 E HN 0.511 nan 8.360 nan 0.000 0.466 106 S N -0.836 114.871 115.700 0.012 0.000 2.425 106 S HA 0.135 4.604 4.470 -0.002 0.000 0.225 106 S C 0.754 175.384 174.600 0.050 0.000 1.024 106 S CA -0.046 58.172 58.200 0.031 0.000 0.951 106 S CB 0.063 63.283 63.200 0.032 0.000 0.796 106 S HN 0.130 nan 8.310 nan 0.000 0.498 110 I N 0.413 121.060 120.570 0.128 0.000 2.512 110 I HA 0.011 4.180 4.170 -0.002 0.000 0.247 110 I C 2.191 178.476 176.117 0.280 0.000 1.094 110 I CA 0.761 62.166 61.300 0.175 0.000 1.427 110 I CB -0.710 37.401 38.000 0.185 0.000 1.149 110 I HN -0.151 nan 8.210 nan 0.000 0.438 111 V N -0.402 119.677 119.914 0.274 0.000 2.951 111 V HA -0.125 3.995 4.120 -0.002 0.000 0.255 111 V C 1.162 177.471 176.094 0.359 0.000 1.088 111 V CA 0.945 63.451 62.300 0.343 0.000 1.109 111 V CB -0.059 31.893 31.823 0.215 0.000 0.724 111 V HN 0.340 nan 8.190 nan 0.000 0.471 112 Y N -0.037 120.336 120.300 0.121 0.000 3.114 112 Y HA 0.477 5.027 4.550 -0.002 0.000 0.325 112 Y C 0.838 176.760 175.900 0.036 0.000 1.397 112 Y CA -0.243 57.907 58.100 0.083 0.000 1.008 112 Y CB 1.006 39.500 38.460 0.056 0.000 1.338 112 Y HN -0.085 nan 8.280 nan 0.000 0.730 113 T N 3.476 117.741 114.554 -0.483 0.000 2.919 113 T HA 0.214 4.563 4.350 -0.002 0.000 0.302 113 T C -1.936 172.711 174.700 -0.089 0.000 1.031 113 T CA -1.482 60.428 62.100 -0.317 0.000 1.127 113 T CB 0.740 69.367 68.868 -0.403 0.000 0.952 113 T HN 0.504 nan 8.240 nan 0.000 0.540 114 P HA 0.130 nan 4.420 nan 0.000 0.245 114 P C 1.243 178.468 177.300 -0.125 0.000 1.199 114 P CA 0.329 63.351 63.100 -0.130 0.000 0.807 114 P CB 0.091 31.722 31.700 -0.115 0.000 1.002 115 T N 0.120 114.620 114.554 -0.090 0.000 2.929 115 T HA -0.086 4.263 4.350 -0.002 0.000 0.271 115 T C 1.745 176.309 174.700 -0.228 0.000 1.085 115 T CA 0.854 62.886 62.100 -0.113 0.000 1.125 115 T CB -0.795 68.056 68.868 -0.027 0.000 0.874 115 T HN -0.069 nan 8.240 nan 0.000 0.494 116 V N 1.299 121.103 119.914 -0.185 0.000 2.667 116 V HA 0.046 4.165 4.120 -0.002 0.000 0.252 116 V C 2.433 178.380 176.094 -0.246 0.000 1.065 116 V CA 1.934 64.099 62.300 -0.225 0.000 1.083 116 V CB -0.798 30.964 31.823 -0.102 0.000 0.692 116 V HN 0.548 nan 8.190 nan 0.000 0.468 117 G N -0.150 108.526 108.800 -0.207 0.000 2.394 117 G HA2 -0.216 3.743 3.960 -0.002 0.000 0.215 117 G HA3 -0.216 3.743 3.960 -0.002 0.000 0.215 117 G C 1.482 176.282 174.900 -0.166 0.000 1.165 117 G CA 0.988 45.985 45.100 -0.171 0.000 0.784 117 G HN 0.522 nan 8.290 nan 0.000 0.535 118 L N 1.369 122.486 121.223 -0.177 0.000 2.083 118 L HA 0.168 4.507 4.340 -0.002 0.000 0.209 118 L C 2.926 179.677 176.870 -0.199 0.000 1.083 118 L CA 2.223 56.966 54.840 -0.162 0.000 0.752 118 L CB -0.591 41.380 42.059 -0.147 0.000 0.899 118 L HN 0.201 nan 8.230 nan 0.000 0.433 119 A N -1.195 121.441 122.820 -0.306 0.000 1.902 119 A HA -0.217 4.102 4.320 -0.002 0.000 0.217 119 A C 2.402 179.903 177.584 -0.139 0.000 1.181 119 A CA 1.717 53.563 52.037 -0.318 0.000 0.623 119 A CB -1.513 16.995 19.000 -0.819 0.000 0.818 119 A HN 0.631 nan 8.150 nan 0.000 0.443 120 C N 0.176 119.360 119.300 -0.193 0.000 2.429 120 C HA -0.091 4.368 4.460 -0.002 0.000 0.277 120 C C 3.185 178.098 174.990 -0.128 0.000 1.262 120 C CA 1.565 60.456 59.018 -0.212 0.000 1.733 120 C CB -1.123 26.497 27.740 -0.200 0.000 2.010 120 C HN 0.772 nan 8.230 nan 0.000 0.483 121 S N -0.593 115.046 115.700 -0.102 0.000 2.603 121 S HA -0.036 4.434 4.470 -0.002 0.000 0.229 121 S C 1.311 175.814 174.600 -0.162 0.000 0.972 121 S CA 0.888 59.058 58.200 -0.050 0.000 0.935 121 S CB -0.327 62.849 63.200 -0.038 0.000 0.769 121 S HN 0.714 nan 8.310 nan 0.000 0.536 122 Q N -1.313 118.344 119.800 -0.238 0.000 2.157 122 Q HA 0.205 4.544 4.340 -0.002 0.000 0.235 122 Q C 0.422 176.282 176.000 -0.233 0.000 0.803 122 Q CA -0.221 55.431 55.803 -0.252 0.000 0.967 122 Q CB -0.187 28.448 28.738 -0.172 0.000 1.150 122 Q HN 0.522 nan 8.270 nan 0.000 0.482 123 Y N 1.627 121.615 120.300 -0.520 0.000 2.181 123 Y HA -0.328 4.221 4.550 -0.001 0.000 0.279 123 Y C 2.175 177.949 175.900 -0.210 0.000 1.228 123 Y CA 2.109 60.011 58.100 -0.331 0.000 1.164 123 Y CB -0.553 37.769 38.460 -0.229 0.000 0.959 123 Y HN 0.229 nan 8.280 nan 0.000 0.521 124 G N -2.649 105.945 108.800 -0.343 0.000 2.408 124 G HA2 -0.210 3.749 3.960 -0.002 0.000 0.215 124 G HA3 -0.210 3.749 3.960 -0.002 0.000 0.215 124 G C 1.171 176.037 174.900 -0.058 0.000 1.156 124 G CA 0.856 46.031 45.100 0.124 0.000 0.793 124 G HN 0.491 nan 8.290 nan 0.000 0.535 125 H N 0.348 119.283 119.070 -0.226 0.000 2.462 125 H HA 0.092 4.647 4.556 -0.002 0.000 0.292 125 H C 2.238 177.440 175.328 -0.210 0.000 1.049 125 H CA 1.115 56.950 56.048 -0.355 0.000 1.334 125 H CB -0.050 29.550 29.762 -0.269 0.000 1.404 125 H HN 0.559 nan 8.280 nan 0.000 0.544 126 I N -3.398 117.179 120.570 0.012 0.000 3.976 126 I HA 0.187 4.356 4.170 -0.002 0.000 0.337 126 I C -0.035 176.084 176.117 0.003 0.000 1.359 126 I CA -0.492 60.816 61.300 0.013 0.000 1.098 126 I CB -0.082 37.952 38.000 0.056 0.000 1.027 126 I HN -0.139 nan 8.210 nan 0.000 0.394 127 F N 2.820 122.673 119.950 -0.162 0.000 2.563 127 F HA 0.227 4.753 4.527 -0.002 0.000 0.363 127 F C 1.150 176.879 175.800 -0.118 0.000 1.123 127 F CA 0.575 58.461 58.000 -0.189 0.000 1.307 127 F CB 0.575 39.469 39.000 -0.176 0.000 1.115 127 F HN 0.033 nan 8.300 nan 0.000 0.592 128 R N 2.378 122.283 120.500 -0.991 0.000 3.062 128 R HA 0.321 4.660 4.340 -0.002 0.000 0.161 128 R C -0.603 175.096 176.300 -1.001 0.000 0.778 128 R CA -0.414 55.241 56.100 -0.742 0.000 1.168 128 R CB 0.651 30.729 30.300 -0.369 0.000 1.618 128 R HN 0.569 nan 8.270 nan 0.000 0.566 129 R N 1.007 120.903 120.500 -1.007 0.000 2.584 129 R HA 0.370 4.709 4.340 -0.002 0.000 0.276 129 R C -2.756 173.328 176.300 -0.360 0.000 1.046 129 R CA -1.771 53.962 56.100 -0.612 0.000 0.906 129 R CB 2.206 32.332 30.300 -0.291 0.000 1.215 129 R HN 0.008 nan 8.270 nan 0.000 0.449 130 P HA 0.315 nan 4.420 nan 0.000 0.277 130 P C -1.267 176.180 177.300 0.246 0.000 1.271 130 P CA -0.559 62.775 63.100 0.390 0.000 0.795 130 P CB 0.874 32.869 31.700 0.491 0.000 1.101 131 K N -0.627 119.972 120.400 0.333 0.000 2.542 131 K HA 0.619 4.938 4.320 -0.002 0.000 0.259 131 K C -0.397 176.307 176.600 0.173 0.000 0.932 131 K CA -0.353 56.065 56.287 0.218 0.000 0.820 131 K CB 1.821 34.404 32.500 0.138 0.000 1.345 131 K HN 0.907 nan 8.250 nan 0.000 0.432 132 G N 1.154 110.118 108.800 0.274 0.000 2.828 132 G HA2 -0.228 3.731 3.960 -0.002 0.000 0.463 132 G HA3 -0.228 3.731 3.960 -0.002 0.000 0.463 132 G C -1.128 173.740 174.900 -0.053 0.000 1.394 132 G CA -0.942 44.152 45.100 -0.010 0.000 0.862 132 G HN 0.439 nan 8.290 nan 0.000 0.540 133 L N -0.495 120.494 121.223 -0.390 0.000 2.334 133 L HA 0.708 5.047 4.340 -0.002 0.000 0.277 133 L C -0.284 176.347 176.870 -0.397 0.000 1.075 133 L CA -0.620 54.091 54.840 -0.214 0.000 0.804 133 L CB 1.029 42.937 42.059 -0.252 0.000 1.174 133 L HN 0.445 nan 8.230 nan 0.000 0.438 134 F N 4.138 124.077 119.950 -0.019 0.000 2.445 134 F HA 0.455 4.981 4.527 -0.002 0.000 0.348 134 F C -0.188 175.570 175.800 -0.071 0.000 1.125 134 F CA -0.392 57.571 58.000 -0.061 0.000 0.983 134 F CB 1.370 40.346 39.000 -0.039 0.000 1.198 134 F HN 0.166 nan 8.300 nan 0.000 0.436 135 I N 3.211 123.802 120.570 0.034 0.000 2.382 135 I HA 0.358 4.527 4.170 -0.002 0.000 0.286 135 I C -0.174 175.927 176.117 -0.026 0.000 1.002 135 I CA -0.274 61.020 61.300 -0.011 0.000 1.135 135 I CB 1.691 39.639 38.000 -0.086 0.000 1.288 135 I HN 0.534 nan 8.210 nan 0.000 0.448 136 S N 4.962 120.660 115.700 -0.004 0.000 2.638 136 S HA 0.461 4.930 4.470 -0.002 0.000 0.298 136 S C 0.904 175.498 174.600 -0.010 0.000 1.111 136 S CA -0.724 57.467 58.200 -0.016 0.000 1.027 136 S CB 1.736 64.925 63.200 -0.018 0.000 1.064 136 S HN 0.613 nan 8.310 nan 0.000 0.525 137 I N 1.895 122.460 120.570 -0.008 0.000 2.399 137 I HA -0.158 4.011 4.170 -0.002 0.000 0.254 137 I C 2.040 178.175 176.117 0.030 0.000 1.146 137 I CA 1.528 62.833 61.300 0.009 0.000 1.412 137 I CB -0.402 37.617 38.000 0.031 0.000 1.076 137 I HN 0.763 nan 8.210 nan 0.000 0.432 138 S N 0.025 115.742 115.700 0.029 0.000 2.547 138 S HA -0.079 4.390 4.470 -0.002 0.000 0.235 138 S C 1.154 175.794 174.600 0.067 0.000 0.980 138 S CA 0.945 59.169 58.200 0.041 0.000 0.941 138 S CB -0.363 62.850 63.200 0.022 0.000 0.763 138 S HN 0.540 nan 8.310 nan 0.000 0.532 139 D N 1.428 121.869 120.400 0.070 0.000 2.402 139 D HA 0.044 4.683 4.640 -0.002 0.000 0.216 139 D C 0.254 176.637 176.300 0.140 0.000 1.128 139 D CA -0.082 53.989 54.000 0.120 0.000 0.833 139 D CB 0.322 41.171 40.800 0.081 0.000 0.971 139 D HN 0.530 nan 8.370 nan 0.000 0.503 140 R N -0.008 120.545 120.500 0.088 0.000 2.502 140 R HA 0.311 4.650 4.340 -0.002 0.000 0.292 140 R C 1.051 177.334 176.300 -0.028 0.000 0.998 140 R CA 0.694 56.815 56.100 0.035 0.000 1.056 140 R CB 0.147 30.464 30.300 0.029 0.000 0.939 140 R HN -0.024 nan 8.270 nan 0.000 0.411 141 G N 1.867 110.595 108.800 -0.120 0.000 2.232 141 G HA2 -0.245 3.714 3.960 -0.002 0.000 0.226 141 G HA3 -0.245 3.714 3.960 -0.002 0.000 0.226 141 G C 0.317 174.897 174.900 -0.533 0.000 0.996 141 G CA 0.108 45.005 45.100 -0.339 0.000 0.626 141 G HN 0.794 nan 8.290 nan 0.000 0.509 142 H N -0.178 118.899 119.070 0.013 0.000 2.575 142 H HA 0.437 4.992 4.556 -0.001 0.000 0.256 142 H C 1.769 177.106 175.328 0.014 0.000 1.162 142 H CA 0.383 56.438 56.048 0.012 0.000 0.969 142 H CB 0.559 30.328 29.762 0.012 0.000 1.796 142 H HN 0.233 nan 8.280 nan 0.000 0.607 143 V N 0.795 120.752 119.914 0.072 0.000 2.515 143 V HA -0.210 3.909 4.120 -0.002 0.000 0.250 143 V C 2.718 178.841 176.094 0.049 0.000 1.058 143 V CA 1.616 63.955 62.300 0.064 0.000 1.064 143 V CB -0.180 31.675 31.823 0.054 0.000 0.675 143 V HN 0.197 nan 8.190 nan 0.000 0.461 144 R N 1.595 122.110 120.500 0.024 0.000 2.075 144 R HA -0.118 4.221 4.340 -0.002 0.000 0.232 144 R C 2.563 178.875 176.300 0.019 0.000 1.126 144 R CA 1.990 58.090 56.100 -0.000 0.000 0.963 144 R CB -0.951 29.337 30.300 -0.020 0.000 0.858 144 R HN 0.648 nan 8.270 nan 0.000 0.435 145 S N -0.134 115.597 115.700 0.052 0.000 2.370 145 S HA -0.143 4.326 4.470 -0.002 0.000 0.226 145 S C 2.152 176.789 174.600 0.062 0.000 1.033 145 S CA 1.438 59.672 58.200 0.057 0.000 1.011 145 S CB -0.591 62.659 63.200 0.083 0.000 0.852 145 S HN 0.363 nan 8.310 nan 0.000 0.457 146 I N 1.237 121.852 120.570 0.075 0.000 2.179 146 I HA -0.122 4.047 4.170 -0.002 0.000 0.242 146 I C 2.491 178.671 176.117 0.105 0.000 1.088 146 I CA 1.104 62.458 61.300 0.091 0.000 1.357 146 I CB -0.494 37.560 38.000 0.090 0.000 1.051 146 I HN 0.215 nan 8.210 nan 0.000 0.409 147 V N 0.881 120.838 119.914 0.072 0.000 2.453 147 V HA -0.313 3.806 4.120 -0.002 0.000 0.252 147 V C 1.234 177.374 176.094 0.077 0.000 1.068 147 V CA 2.079 64.415 62.300 0.060 0.000 1.070 147 V CB -0.762 31.048 31.823 -0.021 0.000 0.664 147 V HN 0.427 nan 8.190 nan 0.000 0.461 148 D N -0.654 119.773 120.400 0.046 0.000 2.328 148 D HA -0.001 4.638 4.640 -0.002 0.000 0.226 148 D C 1.576 177.931 176.300 0.092 0.000 1.066 148 D CA 0.118 54.143 54.000 0.043 0.000 0.861 148 D CB -0.127 40.670 40.800 -0.004 0.000 0.912 148 D HN 0.300 nan 8.370 nan 0.000 0.521 149 N N -0.510 118.271 118.700 0.136 0.000 2.392 149 N HA -0.029 4.710 4.740 -0.002 0.000 0.177 149 N C -0.273 175.341 175.510 0.173 0.000 1.066 149 N CA -0.044 53.082 53.050 0.126 0.000 0.895 149 N CB 0.142 38.702 38.487 0.123 0.000 0.988 149 N HN 0.299 nan 8.380 nan 0.000 0.457 150 W N 2.874 124.206 121.300 0.052 0.000 2.381 150 W HA 0.041 4.700 4.660 -0.001 0.000 0.321 150 W C -1.576 174.988 176.519 0.075 0.000 1.407 150 W CA -1.251 56.137 57.345 0.071 0.000 1.274 150 W CB 0.809 30.338 29.460 0.116 0.000 1.310 150 W HN 0.135 nan 8.180 nan 0.000 0.551 151 P HA -0.221 nan 4.420 nan 0.000 0.214 151 P C 0.041 177.249 177.300 -0.153 0.000 1.169 151 P CA 1.647 64.552 63.100 -0.325 0.000 0.908 151 P CB 0.146 31.558 31.700 -0.479 0.000 0.791 152 E N -0.135 119.949 120.200 -0.193 0.000 2.390 152 E HA 0.062 4.411 4.350 -0.002 0.000 0.261 152 E C 0.592 177.379 176.600 0.313 0.000 1.076 152 E CA 0.135 56.594 56.400 0.099 0.000 0.905 152 E CB -0.061 29.746 29.700 0.178 0.000 0.984 152 E HN 0.148 nan 8.360 nan 0.000 0.427 153 N N 0.680 119.547 118.700 0.277 0.000 2.241 153 N HA 0.043 4.782 4.740 -0.002 0.000 0.238 153 N C -0.522 175.224 175.510 0.394 0.000 1.244 153 N CA -0.073 53.212 53.050 0.391 0.000 0.880 153 N CB 0.094 38.717 38.487 0.228 0.000 1.179 153 N HN 0.473 nan 8.380 nan 0.000 0.513 154 H N -0.306 118.852 119.070 0.147 0.000 2.651 154 H HA 0.394 4.949 4.556 -0.002 0.000 0.241 154 H C -0.744 174.493 175.328 -0.152 0.000 1.225 154 H CA -0.460 55.625 56.048 0.062 0.000 0.942 154 H CB 0.388 30.184 29.762 0.056 0.000 1.996 154 H HN -0.111 nan 8.280 nan 0.000 0.600 155 V N 1.935 121.569 119.914 -0.466 0.000 2.814 155 V HA -0.127 3.992 4.120 -0.002 0.000 0.307 155 V C 0.907 176.811 176.094 -0.317 0.000 1.089 155 V CA 1.151 63.078 62.300 -0.623 0.000 1.212 155 V CB 1.024 32.014 31.823 -1.387 0.000 0.912 155 V HN 0.644 nan 8.190 nan 0.000 0.497 156 K N 2.634 122.936 120.400 -0.164 0.000 2.511 156 K HA 0.439 4.758 4.320 -0.002 0.000 0.209 156 K C 0.151 176.726 176.600 -0.041 0.000 1.301 156 K CA 0.513 56.776 56.287 -0.040 0.000 0.967 156 K CB 1.479 34.000 32.500 0.034 0.000 1.109 156 K HN 0.677 nan 8.250 nan 0.000 0.561 157 A N 1.402 124.165 122.820 -0.095 0.000 2.449 157 A HA 0.669 4.988 4.320 -0.002 0.000 0.302 157 A C -0.901 176.552 177.584 -0.220 0.000 1.048 157 A CA -0.539 51.453 52.037 -0.076 0.000 0.708 157 A CB 1.795 20.836 19.000 0.067 0.000 1.274 157 A HN -0.091 nan 8.150 nan 0.000 0.410 158 V N 1.043 120.825 119.914 -0.220 0.000 2.914 158 V HA 0.721 4.840 4.120 -0.002 0.000 0.314 158 V C -0.780 175.120 176.094 -0.324 0.000 1.084 158 V CA -0.579 61.548 62.300 -0.289 0.000 0.963 158 V CB 2.119 33.805 31.823 -0.229 0.000 1.025 158 V HN 0.763 nan 8.190 nan 0.000 0.432 159 V N 3.251 122.947 119.914 -0.363 0.000 2.567 159 V HA 0.569 4.688 4.120 -0.002 0.000 0.298 159 V C -0.747 175.132 176.094 -0.357 0.000 1.047 159 V CA -0.507 61.578 62.300 -0.360 0.000 0.880 159 V CB 1.882 33.492 31.823 -0.356 0.000 1.009 159 V HN 0.631 nan 8.190 nan 0.000 0.429 160 V N 4.451 124.130 119.914 -0.391 0.000 2.823 160 V HA 0.907 5.026 4.120 -0.002 0.000 0.312 160 V C -0.387 175.618 176.094 -0.149 0.000 1.072 160 V CA 0.185 62.251 62.300 -0.390 0.000 0.937 160 V CB 2.562 34.022 31.823 -0.605 0.000 1.013 160 V HN 0.988 nan 8.190 nan 0.000 0.430 161 T N 2.303 116.747 114.554 -0.185 0.000 2.864 161 T HA 0.496 4.845 4.350 -0.002 0.000 0.299 161 T C -0.622 173.763 174.700 -0.525 0.000 1.166 161 T CA 0.247 62.185 62.100 -0.271 0.000 1.007 161 T CB 1.823 70.556 68.868 -0.224 0.000 1.219 161 T HN 0.944 nan 8.240 nan 0.000 0.506 162 D N -0.371 119.517 120.400 -0.854 0.000 2.500 162 D HA 0.282 4.921 4.640 -0.002 0.000 0.217 162 D C 1.271 177.392 176.300 -0.297 0.000 1.159 162 D CA 0.603 54.292 54.000 -0.519 0.000 0.828 162 D CB -0.164 40.332 40.800 -0.508 0.000 1.039 162 D HN 1.066 nan 8.370 nan 0.000 0.512 163 G N 1.132 109.755 108.800 -0.295 0.000 2.198 163 G HA2 -0.392 3.567 3.960 -0.002 0.000 0.260 163 G HA3 -0.392 3.567 3.960 -0.002 0.000 0.260 163 G C 0.689 175.528 174.900 -0.101 0.000 1.025 163 G CA 0.712 45.723 45.100 -0.149 0.000 0.769 163 G HN 0.500 nan 8.290 nan 0.000 0.507 164 E N -0.500 119.627 120.200 -0.122 0.000 2.190 164 E HA 0.116 4.465 4.350 -0.002 0.000 0.191 164 E C 1.744 178.327 176.600 -0.028 0.000 0.978 164 E CA 0.432 56.798 56.400 -0.055 0.000 0.839 164 E CB 0.085 29.765 29.700 -0.034 0.000 0.787 164 E HN 0.303 nan 8.360 nan 0.000 0.473 165 R N 1.279 121.763 120.500 -0.027 0.000 2.738 165 R HA 0.179 4.518 4.340 -0.002 0.000 0.280 165 R C -0.920 175.370 176.300 -0.017 0.000 1.456 165 R CA -0.491 55.606 56.100 -0.005 0.000 1.612 165 R CB 0.111 30.427 30.300 0.027 0.000 1.286 165 R HN 0.136 nan 8.270 nan 0.000 0.660 166 I N 4.506 125.055 120.570 -0.035 0.000 2.573 166 I HA -0.014 4.155 4.170 -0.002 0.000 0.295 166 I C 1.430 177.519 176.117 -0.047 0.000 1.141 166 I CA 0.650 61.921 61.300 -0.049 0.000 1.364 166 I CB -1.162 36.805 38.000 -0.056 0.000 1.447 166 I HN 0.569 nan 8.210 nan 0.000 0.571 167 L N 4.287 125.484 121.223 -0.044 0.000 7.357 167 L HA -0.276 4.063 4.340 -0.002 0.000 0.053 167 L C 1.288 178.141 176.870 -0.028 0.000 1.534 167 L CA 1.227 56.040 54.840 -0.046 0.000 1.544 167 L CB -1.431 40.583 42.059 -0.076 0.000 2.835 167 L HN 0.620 nan 8.230 nan 0.000 1.139 168 G N -0.819 107.962 108.800 -0.032 0.000 3.609 168 G HA2 0.413 4.372 3.960 -0.002 0.000 0.280 168 G HA3 0.413 4.372 3.960 -0.002 0.000 0.280 168 G C 0.592 175.478 174.900 -0.024 0.000 1.155 168 G CA -0.051 45.036 45.100 -0.022 0.000 0.876 168 G HN 0.222 nan 8.290 nan 0.000 0.535 169 L N -0.179 121.027 121.223 -0.028 0.000 2.513 169 L HA 0.430 4.769 4.340 -0.002 0.000 0.222 169 L C 1.646 178.507 176.870 -0.015 0.000 1.096 169 L CA 1.410 56.235 54.840 -0.025 0.000 0.857 169 L CB -0.047 41.992 42.059 -0.034 0.000 1.026 169 L HN 0.433 nan 8.230 nan 0.000 0.469 170 G N -0.999 107.792 108.800 -0.014 0.000 2.451 170 G HA2 -0.229 3.730 3.960 -0.002 0.000 0.208 170 G HA3 -0.229 3.730 3.960 -0.002 0.000 0.208 170 G C -0.776 174.116 174.900 -0.013 0.000 1.248 170 G CA -0.185 44.909 45.100 -0.010 0.000 0.989 170 G HN 0.056 nan 8.290 nan 0.000 0.559 171 D N 1.094 121.485 120.400 -0.015 0.000 2.336 171 D HA 0.435 5.074 4.640 -0.002 0.000 0.249 171 D C 1.307 177.595 176.300 -0.020 0.000 1.213 171 D CA -0.129 53.857 54.000 -0.023 0.000 0.870 171 D CB 0.600 41.382 40.800 -0.030 0.000 1.076 171 D HN 0.361 nan 8.370 nan 0.000 0.483 172 L N 3.157 124.378 121.223 -0.003 0.000 2.817 172 L HA 0.239 4.578 4.340 -0.002 0.000 0.248 172 L C 1.650 178.559 176.870 0.065 0.000 1.133 172 L CA 0.105 54.974 54.840 0.049 0.000 0.935 172 L CB 0.103 42.221 42.059 0.098 0.000 1.266 172 L HN 0.663 nan 8.230 nan 0.000 0.535 173 G N 0.995 109.816 108.800 0.034 0.000 2.556 173 G HA2 -0.348 3.611 3.960 -0.002 0.000 0.283 173 G HA3 -0.348 3.611 3.960 -0.002 0.000 0.283 173 G C 0.634 175.608 174.900 0.123 0.000 1.177 173 G CA 0.199 45.360 45.100 0.102 0.000 0.978 173 G HN -0.107 nan 8.290 nan 0.000 0.554 174 V N 0.938 120.946 119.914 0.156 0.000 3.380 174 V HA 0.040 4.159 4.120 -0.002 0.000 0.268 174 V C 2.098 178.350 176.094 0.263 0.000 1.168 174 V CA 2.021 64.380 62.300 0.099 0.000 1.156 174 V CB -0.740 30.999 31.823 -0.140 0.000 0.785 174 V HN 0.543 nan 8.190 nan 0.000 0.487 175 Y N 0.849 121.251 120.300 0.171 0.000 2.509 175 Y HA 0.056 4.605 4.550 -0.002 0.000 0.293 175 Y C 1.931 177.708 175.900 -0.205 0.000 1.133 175 Y CA -0.137 58.033 58.100 0.116 0.000 1.283 175 Y CB 0.118 38.687 38.460 0.181 0.000 1.001 175 Y HN 0.447 nan 8.280 nan 0.000 0.555 179 I N 2.234 122.730 120.570 -0.123 0.000 2.142 179 I HA -0.041 4.128 4.170 -0.002 0.000 0.240 179 I C -0.202 175.888 176.117 -0.045 0.000 1.078 179 I CA 1.531 62.789 61.300 -0.070 0.000 1.343 179 I CB -1.890 36.052 38.000 -0.096 0.000 1.046 179 I HN 0.077 nan 8.210 nan 0.000 0.405 180 P HA -0.054 nan 4.420 nan 0.000 0.217 180 P C 2.258 179.507 177.300 -0.086 0.000 1.150 180 P CA 0.908 63.929 63.100 -0.132 0.000 0.832 180 P CB 0.016 31.594 31.700 -0.203 0.000 0.787 181 V N 0.351 120.245 119.914 -0.033 0.000 2.237 181 V HA -0.193 3.926 4.120 -0.002 0.000 0.245 181 V C 2.660 178.805 176.094 0.085 0.000 1.046 181 V CA 2.641 64.957 62.300 0.027 0.000 1.007 181 V CB -1.905 29.979 31.823 0.101 0.000 0.638 181 V HN 0.163 nan 8.190 nan 0.000 0.445 182 G N -0.261 108.620 108.800 0.136 0.000 2.446 182 G HA2 -0.234 3.725 3.960 -0.002 0.000 0.217 182 G HA3 -0.234 3.725 3.960 -0.002 0.000 0.217 182 G C 1.629 176.688 174.900 0.264 0.000 1.168 182 G CA 0.724 45.959 45.100 0.226 0.000 0.771 182 G HN 0.398 nan 8.290 nan 0.000 0.551 183 K N 0.119 120.649 120.400 0.217 0.000 2.074 183 K HA -0.004 4.315 4.320 -0.002 0.000 0.209 183 K C 2.471 179.253 176.600 0.304 0.000 1.048 183 K CA 0.772 57.226 56.287 0.279 0.000 0.926 183 K CB -0.426 32.087 32.500 0.021 0.000 0.713 183 K HN 0.343 nan 8.250 nan 0.000 0.444 184 L N 0.162 121.420 121.223 0.059 0.000 2.395 184 L HA -0.116 4.223 4.340 -0.002 0.000 0.218 184 L C 2.581 179.553 176.870 0.171 0.000 1.130 184 L CA 0.197 54.999 54.840 -0.063 0.000 0.826 184 L CB -0.272 41.653 42.059 -0.223 0.000 0.941 184 L HN 0.189 nan 8.230 nan 0.000 0.451 185 C N 0.015 119.463 119.300 0.246 0.000 2.432 185 C HA -0.155 4.304 4.460 -0.002 0.000 0.277 185 C C 2.680 177.883 174.990 0.356 0.000 1.249 185 C CA 0.706 59.946 59.018 0.371 0.000 1.725 185 C CB -0.645 27.292 27.740 0.329 0.000 2.028 185 C HN 0.437 nan 8.230 nan 0.000 0.477 186 L N -0.968 120.431 121.223 0.294 0.000 2.083 186 L HA -0.186 4.154 4.340 -0.002 0.000 0.209 186 L C 2.482 179.475 176.870 0.205 0.000 1.083 186 L CA 1.609 56.560 54.840 0.185 0.000 0.752 186 L CB -0.949 41.179 42.059 0.115 0.000 0.899 186 L HN 0.308 nan 8.230 nan 0.000 0.433 187 Y N 0.826 121.198 120.300 0.120 0.000 2.102 187 Y HA -0.316 4.234 4.550 -0.002 0.000 0.280 187 Y C 2.886 178.772 175.900 -0.023 0.000 1.178 187 Y CA 2.063 60.205 58.100 0.070 0.000 1.146 187 Y CB -0.985 37.518 38.460 0.071 0.000 0.968 187 Y HN 0.151 nan 8.280 nan 0.000 0.504 188 T N -0.888 113.730 114.554 0.106 0.000 2.894 188 T HA -0.011 4.338 4.350 -0.002 0.000 0.258 188 T C 2.093 176.758 174.700 -0.059 0.000 1.043 188 T CA 1.061 63.074 62.100 -0.145 0.000 1.141 188 T CB -0.497 67.971 68.868 -0.666 0.000 0.873 188 T HN 0.362 nan 8.240 nan 0.000 0.449 189 A N -0.155 122.720 122.820 0.092 0.000 2.066 189 A HA 0.014 4.333 4.320 -0.002 0.000 0.218 189 A C 2.365 179.960 177.584 0.019 0.000 1.157 189 A CA 0.888 53.002 52.037 0.128 0.000 0.670 189 A CB -0.800 18.301 19.000 0.170 0.000 0.804 189 A HN 0.609 nan 8.150 nan 0.000 0.453 190 C N -2.629 116.655 119.300 -0.027 0.000 2.406 190 C HA 0.496 4.955 4.460 -0.002 0.000 0.343 190 C C 2.809 177.750 174.990 -0.081 0.000 1.397 190 C CA 0.554 59.517 59.018 -0.091 0.000 2.069 190 C CB -0.313 27.317 27.740 -0.184 0.000 2.374 190 C HN 0.643 nan 8.230 nan 0.000 0.545 191 A N -0.473 122.299 122.820 -0.079 0.000 2.303 191 A HA 0.492 4.811 4.320 -0.002 0.000 0.217 191 A C 1.582 179.146 177.584 -0.034 0.000 1.205 191 A CA 1.144 53.136 52.037 -0.075 0.000 0.875 191 A CB -0.524 18.400 19.000 -0.125 0.000 0.910 191 A HN 1.259 nan 8.150 nan 0.000 0.501 192 G N -0.474 108.324 108.800 -0.002 0.000 2.143 192 G HA2 -0.221 3.738 3.960 -0.002 0.000 0.248 192 G HA3 -0.221 3.738 3.960 -0.002 0.000 0.248 192 G C 0.056 174.985 174.900 0.048 0.000 0.991 192 G CA 0.274 45.406 45.100 0.053 0.000 0.689 192 G HN 0.413 nan 8.290 nan 0.000 0.522 193 I N 1.159 121.727 120.570 -0.003 0.000 2.588 193 I HA 0.221 4.390 4.170 -0.002 0.000 0.283 193 I C 1.451 177.483 176.117 -0.143 0.000 1.119 193 I CA -0.387 60.906 61.300 -0.011 0.000 1.419 193 I CB 0.520 38.570 38.000 0.083 0.000 1.394 193 I HN 0.131 nan 8.210 nan 0.000 0.562 194 R N 7.381 127.784 120.500 -0.162 0.000 2.522 194 R HA 0.028 4.367 4.340 -0.002 0.000 0.284 194 R C -1.634 174.395 176.300 -0.452 0.000 1.032 194 R CA -1.043 54.818 56.100 -0.399 0.000 1.049 194 R CB -0.148 30.033 30.300 -0.199 0.000 0.956 194 R HN 0.404 nan 8.270 nan 0.000 0.422 195 P HA -0.202 nan 4.420 nan 0.000 0.215 195 P C 0.514 177.684 177.300 -0.217 0.000 1.153 195 P CA 1.358 64.178 63.100 -0.467 0.000 0.853 195 P CB 0.110 31.470 31.700 -0.567 0.000 0.788 196 D N -0.770 119.518 120.400 -0.188 0.000 2.264 196 D HA -0.150 4.489 4.640 -0.002 0.000 0.208 196 D C 1.462 177.746 176.300 -0.026 0.000 0.966 196 D CA 0.918 54.885 54.000 -0.055 0.000 0.864 196 D CB -0.905 39.875 40.800 -0.032 0.000 0.933 196 D HN 0.124 nan 8.370 nan 0.000 0.499 197 R N -0.334 120.114 120.500 -0.087 0.000 2.310 197 R HA 0.188 4.527 4.340 -0.002 0.000 0.202 197 R C -0.043 176.178 176.300 -0.132 0.000 0.933 197 R CA -0.048 55.999 56.100 -0.088 0.000 1.054 197 R CB -0.249 30.009 30.300 -0.070 0.000 0.985 197 R HN 0.235 nan 8.270 nan 0.000 0.489 198 C N 1.025 120.245 119.300 -0.134 0.000 2.397 198 C HA 0.668 5.127 4.460 -0.002 0.000 0.343 198 C C -0.211 174.648 174.990 -0.219 0.000 1.188 198 C CA -1.060 57.840 59.018 -0.197 0.000 1.992 198 C CB 1.273 28.891 27.740 -0.203 0.000 2.358 198 C HN 0.334 nan 8.230 nan 0.000 0.518 199 L N 4.420 125.435 121.223 -0.346 0.000 2.611 199 L HA 0.555 4.894 4.340 -0.002 0.000 0.263 199 L C -2.823 173.760 176.870 -0.479 0.000 0.969 199 L CA -1.265 53.270 54.840 -0.507 0.000 0.894 199 L CB 1.791 43.379 42.059 -0.784 0.000 1.229 199 L HN 0.451 nan 8.230 nan 0.000 0.416 200 P HA 0.392 nan 4.420 nan 0.000 0.285 200 P C -1.224 175.804 177.300 -0.454 0.000 1.259 200 P CA -0.208 62.669 63.100 -0.370 0.000 0.794 200 P CB 1.942 33.487 31.700 -0.258 0.000 0.940 201 V N 3.029 122.677 119.914 -0.442 0.000 2.823 201 V HA 0.430 4.549 4.120 -0.002 0.000 0.312 201 V C -0.189 175.618 176.094 -0.478 0.000 1.072 201 V CA -0.545 61.457 62.300 -0.497 0.000 0.937 201 V CB 2.439 33.958 31.823 -0.507 0.000 1.013 201 V HN 0.735 nan 8.190 nan 0.000 0.430 202 C N 5.494 124.505 119.300 -0.483 0.000 2.396 202 C HA 0.695 5.154 4.460 -0.002 0.000 0.321 202 C C -0.343 174.496 174.990 -0.252 0.000 1.233 202 C CA -0.414 58.403 59.018 -0.334 0.000 1.440 202 C CB -0.155 27.442 27.740 -0.237 0.000 2.110 202 C HN 0.826 nan 8.230 nan 0.000 0.473 203 I N 5.258 125.667 120.570 -0.268 0.000 2.307 203 I HA 0.230 4.399 4.170 -0.002 0.000 0.287 203 I C -0.281 175.760 176.117 -0.127 0.000 1.054 203 I CA 0.296 61.457 61.300 -0.231 0.000 1.218 203 I CB 0.569 38.387 38.000 -0.303 0.000 1.398 203 I HN 0.607 nan 8.210 nan 0.000 0.475 204 D N 6.456 126.819 120.400 -0.062 0.000 2.380 204 D HA 0.197 4.836 4.640 -0.002 0.000 0.230 204 D C 0.526 176.819 176.300 -0.011 0.000 1.154 204 D CA -0.246 53.741 54.000 -0.022 0.000 0.859 204 D CB 1.360 42.147 40.800 -0.022 0.000 1.045 204 D HN 0.312 nan 8.370 nan 0.000 0.495 205 V N 1.692 121.624 119.914 0.029 0.000 3.159 205 V HA 0.701 4.820 4.120 -0.002 0.000 0.333 205 V C 0.721 176.869 176.094 0.089 0.000 1.424 205 V CA 0.436 62.778 62.300 0.070 0.000 1.125 205 V CB -0.277 31.638 31.823 0.152 0.000 1.075 205 V HN 0.717 nan 8.190 nan 0.000 0.482 206 G N -0.010 108.831 108.800 0.068 0.000 2.434 206 G HA2 0.293 4.252 3.960 -0.002 0.000 0.671 206 G HA3 0.293 4.252 3.960 -0.002 0.000 0.671 206 G C -0.453 174.479 174.900 0.053 0.000 1.280 206 G CA 0.050 45.190 45.100 0.068 0.000 0.975 206 G HN 1.404 nan 8.290 nan 0.000 0.510 207 T N -1.687 112.871 114.554 0.007 0.000 2.956 207 T HA 0.612 4.961 4.350 -0.002 0.000 0.312 207 T C 0.017 174.676 174.700 -0.069 0.000 1.151 207 T CA 0.468 62.536 62.100 -0.053 0.000 1.024 207 T CB 1.902 70.668 68.868 -0.171 0.000 1.140 207 T HN 0.466 nan 8.240 nan 0.000 0.473 208 D N 1.830 122.196 120.400 -0.057 0.000 2.348 208 D HA 0.141 4.781 4.640 -0.002 0.000 0.211 208 D C 0.685 176.947 176.300 -0.062 0.000 0.998 208 D CA 0.044 54.016 54.000 -0.046 0.000 0.873 208 D CB 0.218 41.001 40.800 -0.028 0.000 0.925 208 D HN 0.426 nan 8.370 nan 0.000 0.524 209 N N 1.434 120.077 118.700 -0.095 0.000 2.396 209 N HA -0.073 4.666 4.740 -0.002 0.000 0.287 209 N C 0.725 176.173 175.510 -0.104 0.000 1.316 209 N CA -0.001 52.990 53.050 -0.099 0.000 0.972 209 N CB 0.231 38.637 38.487 -0.134 0.000 1.341 209 N HN 0.119 nan 8.380 nan 0.000 0.487 210 I N 2.890 123.424 120.570 -0.060 0.000 2.399 210 I HA -0.284 3.885 4.170 -0.002 0.000 0.254 210 I C 2.172 178.263 176.117 -0.043 0.000 1.146 210 I CA 1.065 62.338 61.300 -0.046 0.000 1.412 210 I CB -0.214 37.771 38.000 -0.024 0.000 1.076 210 I HN 0.574 nan 8.210 nan 0.000 0.432 211 A N 0.017 122.814 122.820 -0.038 0.000 1.897 211 A HA -0.047 4.272 4.320 -0.002 0.000 0.215 211 A C 2.265 179.836 177.584 -0.023 0.000 1.181 211 A CA 1.083 53.115 52.037 -0.009 0.000 0.620 211 A CB -0.688 18.323 19.000 0.017 0.000 0.821 211 A HN 0.379 nan 8.150 nan 0.000 0.443 212 L N -0.552 120.600 121.223 -0.118 0.000 2.141 212 L HA -0.083 4.256 4.340 -0.002 0.000 0.209 212 L C 2.227 178.935 176.870 -0.269 0.000 1.094 212 L CA 0.664 55.341 54.840 -0.272 0.000 0.763 212 L CB -0.500 41.175 42.059 -0.640 0.000 0.908 212 L HN 0.349 nan 8.230 nan 0.000 0.437 213 L N 0.301 121.414 121.223 -0.183 0.000 2.362 213 L HA -0.156 4.183 4.340 -0.002 0.000 0.219 213 L C 2.030 178.949 176.870 0.080 0.000 1.134 213 L CA 1.063 55.908 54.840 0.008 0.000 0.807 213 L CB -0.232 41.818 42.059 -0.016 0.000 0.927 213 L HN 0.383 nan 8.230 nan 0.000 0.447 214 K N -1.558 118.858 120.400 0.028 0.000 2.358 214 K HA 0.158 4.477 4.320 -0.002 0.000 0.200 214 K C -0.187 176.442 176.600 0.047 0.000 1.030 214 K CA -0.206 56.085 56.287 0.008 0.000 1.097 214 K CB 0.213 32.710 32.500 -0.004 0.000 0.862 214 K HN -0.046 nan 8.250 nan 0.000 0.534 215 D N 3.042 123.523 120.400 0.135 0.000 2.359 215 D HA 0.123 4.762 4.640 -0.002 0.000 0.230 215 D C -1.595 174.833 176.300 0.214 0.000 1.118 215 D CA -2.525 51.591 54.000 0.192 0.000 0.844 215 D CB 1.481 42.468 40.800 0.310 0.000 1.059 215 D HN -0.110 nan 8.370 nan 0.000 0.493 216 P HA -0.068 nan 4.420 nan 0.000 0.236 216 P C 0.331 177.492 177.300 -0.232 0.000 1.172 216 P CA 0.594 63.586 63.100 -0.179 0.000 0.759 216 P CB 0.019 31.456 31.700 -0.439 0.000 0.843 217 F N -2.787 117.255 119.950 0.154 0.000 2.704 217 F HA 0.214 4.740 4.527 -0.002 0.000 0.304 217 F C 1.569 177.500 175.800 0.218 0.000 1.094 217 F CA -1.251 56.812 58.000 0.105 0.000 1.275 217 F CB -0.845 38.115 39.000 -0.066 0.000 1.073 217 F HN -0.150 nan 8.300 nan 0.000 0.586 221 L N 0.817 121.896 121.223 -0.240 0.000 2.534 221 L HA 0.229 4.568 4.340 -0.002 0.000 0.271 221 L C -0.022 176.862 176.870 0.022 0.000 1.178 221 L CA 0.078 54.867 54.840 -0.085 0.000 0.907 221 L CB -0.369 41.684 42.059 -0.011 0.000 1.164 221 L HN 0.454 nan 8.230 nan 0.000 0.482 222 Y N 4.512 124.872 120.300 0.101 0.000 2.532 222 Y HA 0.224 4.773 4.550 -0.002 0.000 0.337 222 Y C 0.778 176.700 175.900 0.036 0.000 1.274 222 Y CA 0.070 58.225 58.100 0.091 0.000 1.817 222 Y CB -0.223 38.266 38.460 0.049 0.000 1.769 222 Y HN 0.597 nan 8.280 nan 0.000 0.447 223 Q N 0.991 120.873 119.800 0.136 0.000 2.522 223 Q HA 0.349 4.688 4.340 -0.002 0.000 0.285 223 Q C -1.702 174.324 176.000 0.044 0.000 0.982 223 Q CA -1.245 54.607 55.803 0.082 0.000 0.805 223 Q CB 1.657 30.439 28.738 0.074 0.000 1.457 223 Q HN 0.350 nan 8.270 nan 0.000 0.394 224 K N 1.082 121.500 120.400 0.030 0.000 2.219 224 K HA 0.264 4.583 4.320 -0.002 0.000 0.258 224 K C -0.212 176.406 176.600 0.030 0.000 1.008 224 K CA -0.291 56.005 56.287 0.015 0.000 0.928 224 K CB 0.752 33.258 32.500 0.009 0.000 0.983 224 K HN 0.508 nan 8.250 nan 0.000 0.484 225 R N 1.794 122.308 120.500 0.024 0.000 2.504 225 R HA -0.095 4.244 4.340 -0.002 0.000 0.291 225 R C -0.462 175.872 176.300 0.057 0.000 0.974 225 R CA 0.415 56.544 56.100 0.047 0.000 1.077 225 R CB 0.211 30.524 30.300 0.023 0.000 0.926 225 R HN 0.524 nan 8.270 nan 0.000 0.407 226 D N 3.558 124.025 120.400 0.112 0.000 2.339 226 D HA 0.036 4.675 4.640 -0.002 0.000 0.241 226 D C 0.243 176.624 176.300 0.135 0.000 1.183 226 D CA -0.055 54.019 54.000 0.123 0.000 0.859 226 D CB 0.741 41.633 40.800 0.153 0.000 1.067 226 D HN 0.493 nan 8.370 nan 0.000 0.484 227 R N 2.130 122.654 120.500 0.039 0.000 2.362 227 R HA 0.064 4.403 4.340 -0.002 0.000 0.227 227 R C 1.220 177.526 176.300 0.009 0.000 0.905 227 R CA -0.188 55.883 56.100 -0.049 0.000 1.067 227 R CB -0.213 30.026 30.300 -0.102 0.000 1.078 227 R HN 0.475 nan 8.270 nan 0.000 0.516 228 T N -0.921 113.675 114.554 0.071 0.000 2.619 228 T HA -0.105 4.244 4.350 -0.002 0.000 0.330 228 T C 1.270 176.047 174.700 0.129 0.000 1.037 228 T CA -0.069 62.077 62.100 0.077 0.000 1.005 228 T CB 0.835 69.748 68.868 0.075 0.000 1.084 228 T HN -0.016 nan 8.240 nan 0.000 0.521 229 Q N -0.127 119.740 119.800 0.111 0.000 2.439 229 Q HA -0.072 4.267 4.340 -0.002 0.000 0.211 229 Q C 2.310 178.410 176.000 0.168 0.000 0.978 229 Q CA 1.417 57.302 55.803 0.137 0.000 0.897 229 Q CB -0.472 28.324 28.738 0.097 0.000 0.956 229 Q HN 0.752 nan 8.270 nan 0.000 0.483 230 Q N -1.208 118.685 119.800 0.155 0.000 2.050 230 Q HA -0.221 4.118 4.340 -0.002 0.000 0.202 230 Q C 1.627 177.733 176.000 0.177 0.000 0.980 230 Q CA 1.609 57.495 55.803 0.138 0.000 0.840 230 Q CB -0.415 28.391 28.738 0.114 0.000 0.898 230 Q HN 0.569 nan 8.270 nan 0.000 0.424 231 Y N 2.167 122.536 120.300 0.116 0.000 2.040 231 Y HA -0.334 4.215 4.550 -0.002 0.000 0.275 231 Y C 1.730 177.762 175.900 0.219 0.000 1.171 231 Y CA 2.249 60.443 58.100 0.157 0.000 1.123 231 Y CB -0.280 38.282 38.460 0.170 0.000 0.963 231 Y HN 0.126 nan 8.280 nan 0.000 0.493 232 D N -0.319 120.399 120.400 0.530 0.000 2.133 232 D HA -0.231 4.408 4.640 -0.002 0.000 0.195 232 D C 1.790 178.265 176.300 0.291 0.000 0.997 232 D CA 1.925 56.224 54.000 0.497 0.000 0.840 232 D CB -0.373 40.670 40.800 0.405 0.000 0.947 232 D HN 0.643 nan 8.370 nan 0.000 0.452 233 D N -0.819 119.699 120.400 0.196 0.000 2.117 233 D HA -0.153 4.486 4.640 -0.002 0.000 0.197 233 D C 1.958 178.313 176.300 0.092 0.000 0.987 233 D CA 0.610 54.691 54.000 0.136 0.000 0.829 233 D CB -0.135 40.722 40.800 0.096 0.000 0.961 233 D HN 0.060 nan 8.370 nan 0.000 0.460 234 L N 0.259 121.507 121.223 0.043 0.000 1.963 234 L HA -0.171 4.168 4.340 -0.002 0.000 0.220 234 L C 2.180 179.059 176.870 0.015 0.000 1.076 234 L CA 1.638 56.472 54.840 -0.010 0.000 0.772 234 L CB -0.932 41.064 42.059 -0.105 0.000 0.892 234 L HN 0.185 nan 8.230 nan 0.000 0.435 235 I N -0.136 120.408 120.570 -0.042 0.000 2.248 235 I HA -0.317 3.852 4.170 -0.002 0.000 0.248 235 I C 2.311 178.493 176.117 0.108 0.000 1.107 235 I CA 1.484 62.785 61.300 0.002 0.000 1.373 235 I CB -0.810 37.047 38.000 -0.238 0.000 1.055 235 I HN 0.419 nan 8.210 nan 0.000 0.418 236 D N -0.121 120.377 120.400 0.164 0.000 2.103 236 D HA -0.204 4.435 4.640 -0.002 0.000 0.199 236 D C 2.134 178.474 176.300 0.066 0.000 0.978 236 D CA 1.047 55.164 54.000 0.195 0.000 0.829 236 D CB 0.036 40.983 40.800 0.245 0.000 0.981 236 D HN 0.466 nan 8.370 nan 0.000 0.464 237 E N -0.836 119.401 120.200 0.061 0.000 2.204 237 E HA -0.151 4.198 4.350 -0.002 0.000 0.195 237 E C 0.952 177.546 176.600 -0.010 0.000 0.990 237 E CA 0.059 56.471 56.400 0.021 0.000 0.821 237 E CB -0.070 29.646 29.700 0.026 0.000 0.750 237 E HN 0.120 nan 8.360 nan 0.000 0.477 241 A N 2.056 124.737 122.820 -0.232 0.000 1.883 241 A HA -0.032 4.287 4.320 -0.002 0.000 0.217 241 A C 2.016 179.453 177.584 -0.244 0.000 1.186 241 A CA 1.768 53.693 52.037 -0.188 0.000 0.624 241 A CB -0.646 18.281 19.000 -0.122 0.000 0.822 241 A HN 0.336 nan 8.150 nan 0.000 0.444 242 I N 0.829 121.181 120.570 -0.364 0.000 2.179 242 I HA -0.214 3.955 4.170 -0.002 0.000 0.242 242 I C 2.826 178.804 176.117 -0.231 0.000 1.088 242 I CA 2.291 63.406 61.300 -0.308 0.000 1.357 242 I CB -1.955 35.748 38.000 -0.495 0.000 1.051 242 I HN 0.569 nan 8.210 nan 0.000 0.409 243 T N -1.696 112.686 114.554 -0.288 0.000 2.821 243 T HA -0.146 4.203 4.350 -0.002 0.000 0.267 243 T C 1.548 176.183 174.700 -0.108 0.000 1.046 243 T CA 1.219 63.220 62.100 -0.164 0.000 1.139 243 T CB -0.348 68.443 68.868 -0.129 0.000 0.871 243 T HN 0.190 nan 8.240 nan 0.000 0.454 244 D N 0.899 121.219 120.400 -0.133 0.000 2.144 244 D HA -0.018 4.621 4.640 -0.002 0.000 0.200 244 D C 2.337 178.541 176.300 -0.160 0.000 0.978 244 D CA 0.777 54.709 54.000 -0.112 0.000 0.833 244 D CB -0.236 40.505 40.800 -0.099 0.000 0.961 244 D HN 0.364 nan 8.370 nan 0.000 0.470 245 R N -0.620 119.720 120.500 -0.268 0.000 2.075 245 R HA -0.045 4.294 4.340 -0.002 0.000 0.226 245 R C 1.633 177.652 176.300 -0.469 0.000 1.114 245 R CA 0.834 56.671 56.100 -0.437 0.000 0.972 245 R CB 0.058 29.936 30.300 -0.704 0.000 0.869 245 R HN 0.296 nan 8.270 nan 0.000 0.437 246 Y N -1.119 119.122 120.300 -0.099 0.000 2.481 246 Y HA 0.296 4.845 4.550 -0.002 0.000 0.258 246 Y C 0.808 176.649 175.900 -0.098 0.000 1.103 246 Y CA -0.013 58.023 58.100 -0.108 0.000 1.287 246 Y CB 1.373 39.769 38.460 -0.106 0.000 1.108 246 Y HN 0.274 nan 8.280 nan 0.000 0.529 247 G N -0.013 108.802 108.800 0.026 0.000 2.428 247 G HA2 -0.107 3.852 3.960 -0.002 0.000 0.681 247 G HA3 -0.107 3.852 3.960 -0.002 0.000 0.681 247 G C -0.110 174.798 174.900 0.013 0.000 1.340 247 G CA -0.903 44.206 45.100 0.014 0.000 0.915 247 G HN -0.072 nan 8.290 nan 0.000 0.645 248 R N 0.405 120.916 120.500 0.018 0.000 2.096 248 R HA -0.097 4.242 4.340 -0.002 0.000 0.235 248 R C 1.999 178.318 176.300 0.032 0.000 1.127 248 R CA 1.793 57.918 56.100 0.041 0.000 0.968 248 R CB -0.273 30.032 30.300 0.008 0.000 0.861 248 R HN 0.720 nan 8.270 nan 0.000 0.440 249 N N 0.019 118.724 118.700 0.008 0.000 2.322 249 N HA -0.026 4.713 4.740 -0.002 0.000 0.216 249 N C -0.620 174.906 175.510 0.027 0.000 1.144 249 N CA -0.004 53.050 53.050 0.006 0.000 0.830 249 N CB -0.066 38.428 38.487 0.011 0.000 1.034 249 N HN -0.224 nan 8.380 nan 0.000 0.484 250 T N 1.586 116.148 114.554 0.013 0.000 2.853 250 T HA 0.070 4.419 4.350 -0.002 0.000 0.298 250 T C 0.448 175.143 174.700 -0.008 0.000 0.978 250 T CA -0.446 61.652 62.100 -0.002 0.000 1.152 250 T CB 0.741 69.594 68.868 -0.026 0.000 0.914 250 T HN 0.272 nan 8.240 nan 0.000 0.539 251 L N 4.364 125.603 121.223 0.027 0.000 2.455 251 L HA 0.281 4.620 4.340 -0.002 0.000 0.272 251 L C -0.609 176.251 176.870 -0.017 0.000 1.174 251 L CA -0.022 54.859 54.840 0.069 0.000 0.869 251 L CB 0.246 42.399 42.059 0.158 0.000 1.130 251 L HN 0.616 nan 8.230 nan 0.000 0.474 252 I N 4.952 125.502 120.570 -0.033 0.000 2.495 252 I HA 0.187 4.356 4.170 -0.002 0.000 0.277 252 I C -0.166 175.808 176.117 -0.238 0.000 1.045 252 I CA -0.010 61.194 61.300 -0.160 0.000 1.135 252 I CB 1.548 39.435 38.000 -0.187 0.000 1.241 252 I HN 0.556 nan 8.210 nan 0.000 0.469 253 Q N 5.693 125.272 119.800 -0.367 0.000 2.267 253 Q HA 0.408 4.747 4.340 -0.002 0.000 0.255 253 Q C -1.347 174.358 176.000 -0.492 0.000 0.923 253 Q CA -0.334 55.060 55.803 -0.682 0.000 0.925 253 Q CB 0.936 29.344 28.738 -0.550 0.000 1.195 253 Q HN 0.408 nan 8.270 nan 0.000 0.417 254 F N 2.571 122.249 119.950 -0.453 0.000 2.385 254 F HA 0.346 4.873 4.527 -0.001 0.000 0.336 254 F C 0.133 175.855 175.800 -0.129 0.000 1.100 254 F CA -0.174 57.677 58.000 -0.248 0.000 1.116 254 F CB 1.681 40.498 39.000 -0.306 0.000 1.166 254 F HN 0.630 nan 8.300 nan 0.000 0.511 255 E N 1.297 121.617 120.200 0.201 0.000 2.308 255 E HA 0.298 4.647 4.350 -0.002 0.000 0.275 255 E C -1.434 175.314 176.600 0.246 0.000 0.890 255 E CA -0.648 55.839 56.400 0.145 0.000 0.754 255 E CB 1.172 30.851 29.700 -0.035 0.000 1.207 255 E HN 0.490 nan 8.360 nan 0.000 0.426 256 D N 2.111 122.606 120.400 0.159 0.000 2.697 256 D HA -0.223 4.416 4.640 -0.002 0.000 0.235 256 D C -0.783 175.575 176.300 0.097 0.000 1.167 256 D CA 0.963 55.019 54.000 0.094 0.000 0.656 256 D CB -1.009 39.786 40.800 -0.008 0.000 1.025 256 D HN 0.214 nan 8.370 nan 0.000 0.419 257 F N 0.121 120.116 119.950 0.076 0.000 2.362 257 F HA 0.647 5.173 4.527 -0.002 0.000 0.340 257 F C 1.887 177.738 175.800 0.084 0.000 1.088 257 F CA 0.127 58.206 58.000 0.131 0.000 1.096 257 F CB 0.402 39.540 39.000 0.231 0.000 1.486 257 F HN -0.022 nan 8.300 nan 0.000 0.500 258 G N 0.282 109.261 108.800 0.300 0.000 2.477 258 G HA2 0.109 4.068 3.960 -0.002 0.000 0.304 258 G HA3 0.109 4.068 3.960 -0.002 0.000 0.304 258 G C 0.554 175.562 174.900 0.180 0.000 1.175 258 G CA -0.439 44.766 45.100 0.175 0.000 0.907 258 G HN 0.542 nan 8.290 nan 0.000 0.509 259 N N -0.280 118.514 118.700 0.157 0.000 2.021 259 N HA -0.248 4.491 4.740 -0.002 0.000 0.198 259 N C 1.831 177.514 175.510 0.288 0.000 1.041 259 N CA 1.708 54.880 53.050 0.204 0.000 0.862 259 N CB -0.514 38.103 38.487 0.217 0.000 1.048 259 N HN 0.698 nan 8.380 nan 0.000 0.427 260 H N 0.919 120.073 119.070 0.139 0.000 2.251 260 H HA -0.100 4.456 4.556 -0.002 0.000 0.294 260 H C 1.578 176.907 175.328 0.002 0.000 1.078 260 H CA 2.389 58.488 56.048 0.085 0.000 1.246 260 H CB -0.529 29.237 29.762 0.007 0.000 1.358 260 H HN 0.349 nan 8.280 nan 0.000 0.488 261 N N 0.313 119.156 118.700 0.238 0.000 2.149 261 N HA -0.119 4.620 4.740 -0.002 0.000 0.188 261 N C 2.164 177.652 175.510 -0.038 0.000 1.019 261 N CA 1.416 54.453 53.050 -0.021 0.000 0.857 261 N CB -0.278 38.412 38.487 0.338 0.000 0.997 261 N HN 0.426 nan 8.380 nan 0.000 0.426 262 A N 0.624 123.470 122.820 0.044 0.000 1.869 262 A HA -0.199 4.120 4.320 -0.002 0.000 0.218 262 A C 1.884 179.274 177.584 -0.324 0.000 1.203 262 A CA 1.507 53.439 52.037 -0.175 0.000 0.638 262 A CB -1.129 17.692 19.000 -0.298 0.000 0.831 262 A HN 0.280 nan 8.150 nan 0.000 0.450 263 F N -0.701 119.133 119.950 -0.193 0.000 2.084 263 F HA -0.081 4.445 4.527 -0.002 0.000 0.296 263 F C 2.486 178.171 175.800 -0.193 0.000 1.111 263 F CA 1.628 59.462 58.000 -0.276 0.000 1.224 263 F CB -0.412 38.297 39.000 -0.486 0.000 0.991 263 F HN 0.213 nan 8.300 nan 0.000 0.471 264 R N 0.374 120.858 120.500 -0.026 0.000 2.112 264 R HA -0.249 4.090 4.340 -0.002 0.000 0.242 264 R C 2.139 178.315 176.300 -0.207 0.000 1.137 264 R CA 2.356 58.354 56.100 -0.169 0.000 0.944 264 R CB -0.933 29.186 30.300 -0.301 0.000 0.857 264 R HN 0.284 nan 8.270 nan 0.000 0.435 265 F N 0.227 120.119 119.950 -0.098 0.000 2.163 265 F HA -0.130 4.397 4.527 -0.001 0.000 0.297 265 F C 2.260 177.948 175.800 -0.186 0.000 1.094 265 F CA 0.427 58.317 58.000 -0.184 0.000 1.290 265 F CB -0.321 38.438 39.000 -0.402 0.000 1.017 265 F HN 0.145 nan 8.300 nan 0.000 0.483 266 L N 0.928 122.110 121.223 -0.068 0.000 1.955 266 L HA -0.231 4.109 4.340 -0.002 0.000 0.213 266 L C 2.616 179.528 176.870 0.070 0.000 1.072 266 L CA 1.840 56.668 54.840 -0.020 0.000 0.755 266 L CB -0.889 41.132 42.059 -0.062 0.000 0.888 266 L HN 0.025 nan 8.230 nan 0.000 0.432 267 R N 0.367 120.901 120.500 0.057 0.000 2.094 267 R HA -0.295 4.044 4.340 -0.002 0.000 0.239 267 R C 2.462 178.767 176.300 0.008 0.000 1.137 267 R CA 2.493 58.633 56.100 0.066 0.000 0.943 267 R CB -0.590 29.764 30.300 0.090 0.000 0.850 267 R HN 0.604 nan 8.270 nan 0.000 0.433 268 K N -0.780 119.572 120.400 -0.081 0.000 2.152 268 K HA -0.185 4.134 4.320 -0.002 0.000 0.206 268 K C 1.512 177.941 176.600 -0.286 0.000 1.048 268 K CA 1.867 58.008 56.287 -0.243 0.000 0.933 268 K CB -0.161 32.090 32.500 -0.415 0.000 0.721 268 K HN 0.379 nan 8.250 nan 0.000 0.447 269 Y N -0.070 120.315 120.300 0.142 0.000 2.498 269 Y HA 0.150 4.699 4.550 -0.002 0.000 0.259 269 Y C 1.928 177.954 175.900 0.210 0.000 1.086 269 Y CA -0.091 58.130 58.100 0.202 0.000 1.287 269 Y CB 0.293 38.926 38.460 0.288 0.000 1.146 269 Y HN 0.017 nan 8.280 nan 0.000 0.523 270 R N 0.624 121.310 120.500 0.311 0.000 2.185 270 R HA -0.167 4.172 4.340 -0.002 0.000 0.247 270 R C 0.792 177.269 176.300 0.295 0.000 1.159 270 R CA 1.790 58.073 56.100 0.306 0.000 0.988 270 R CB -0.413 30.026 30.300 0.232 0.000 0.871 270 R HN 0.281 nan 8.270 nan 0.000 0.458 271 E N 0.650 120.937 120.200 0.145 0.000 2.472 271 E HA -0.004 4.345 4.350 -0.002 0.000 0.196 271 E C 1.204 177.759 176.600 -0.075 0.000 1.033 271 E CA 0.471 56.817 56.400 -0.089 0.000 0.886 271 E CB 0.578 30.213 29.700 -0.108 0.000 0.944 271 E HN 0.460 nan 8.360 nan 0.000 0.492 272 K N -0.520 119.964 120.400 0.139 0.000 2.350 272 K HA 0.096 4.415 4.320 -0.002 0.000 0.196 272 K C 0.078 176.628 176.600 -0.083 0.000 1.084 272 K CA 0.324 56.600 56.287 -0.018 0.000 0.967 272 K CB 0.574 32.900 32.500 -0.290 0.000 0.950 272 K HN -0.091 nan 8.250 nan 0.000 0.512 273 Y N -1.219 119.265 120.300 0.306 0.000 2.659 273 Y HA 0.309 4.859 4.550 -0.002 0.000 0.333 273 Y C -0.465 175.452 175.900 0.028 0.000 1.064 273 Y CA -1.558 56.598 58.100 0.094 0.000 1.141 273 Y CB 1.570 40.064 38.460 0.057 0.000 1.316 273 Y HN -0.148 nan 8.280 nan 0.000 0.509 274 C N 2.202 121.589 119.300 0.145 0.000 2.861 274 C HA 0.417 4.876 4.460 -0.002 0.000 0.542 274 C C 0.227 175.339 174.990 0.205 0.000 1.074 274 C CA 0.145 59.221 59.018 0.097 0.000 1.232 274 C CB -2.383 25.382 27.740 0.042 0.000 1.433 274 C HN 0.693 nan 8.230 nan 0.000 0.606 275 T N 2.406 117.139 114.554 0.298 0.000 2.926 275 T HA 0.859 5.208 4.350 -0.002 0.000 0.289 275 T C -1.016 173.952 174.700 0.447 0.000 1.054 275 T CA -0.316 61.970 62.100 0.311 0.000 1.015 275 T CB 1.304 70.368 68.868 0.327 0.000 1.167 275 T HN 0.810 nan 8.240 nan 0.000 0.526 276 F N 1.065 121.196 119.950 0.302 0.000 2.744 276 F HA 0.546 5.073 4.527 -0.002 0.000 0.311 276 F C -1.759 174.188 175.800 0.244 0.000 1.144 276 F CA -1.253 56.916 58.000 0.281 0.000 0.938 276 F CB 0.985 40.219 39.000 0.390 0.000 1.292 276 F HN 0.442 nan 8.300 nan 0.000 0.444 277 N N 2.397 121.326 118.700 0.382 0.000 2.424 277 N HA 0.167 4.906 4.740 -0.002 0.000 0.271 277 N C -0.033 175.704 175.510 0.380 0.000 0.985 277 N CA -0.030 53.127 53.050 0.177 0.000 0.921 277 N CB 1.667 40.150 38.487 -0.006 0.000 1.149 277 N HN 0.983 nan 8.380 nan 0.000 0.492 278 D N 2.505 123.087 120.400 0.303 0.000 2.097 278 D HA -0.123 4.516 4.640 -0.002 0.000 0.195 278 D C 0.728 177.160 176.300 0.221 0.000 0.989 278 D CA 1.427 55.680 54.000 0.421 0.000 0.827 278 D CB 0.279 41.187 40.800 0.181 0.000 0.966 278 D HN 0.551 nan 8.370 nan 0.000 0.456 279 D N -0.492 119.976 120.400 0.113 0.000 2.221 279 D HA -0.125 4.514 4.640 -0.002 0.000 0.204 279 D C 2.039 178.353 176.300 0.022 0.000 0.982 279 D CA 0.745 54.784 54.000 0.065 0.000 0.857 279 D CB 0.268 41.086 40.800 0.029 0.000 0.934 279 D HN 0.399 nan 8.370 nan 0.000 0.475 280 I N 0.254 120.809 120.570 -0.026 0.000 2.726 280 I HA -0.146 4.023 4.170 -0.002 0.000 0.243 280 I C 2.394 178.458 176.117 -0.089 0.000 1.082 280 I CA 0.403 61.644 61.300 -0.097 0.000 1.447 280 I CB 0.049 37.911 38.000 -0.230 0.000 1.250 280 I HN -0.227 nan 8.210 nan 0.000 0.453 281 Q N 0.545 120.255 119.800 -0.150 0.000 2.163 281 Q HA 0.005 4.344 4.340 -0.002 0.000 0.198 281 Q C 2.231 178.108 176.000 -0.204 0.000 0.954 281 Q CA 1.310 56.827 55.803 -0.477 0.000 0.851 281 Q CB -0.278 27.771 28.738 -1.148 0.000 0.928 281 Q HN 0.581 nan 8.270 nan 0.000 0.459 282 G N 0.542 109.425 108.800 0.138 0.000 2.404 282 G HA2 -0.229 3.730 3.960 -0.002 0.000 0.215 282 G HA3 -0.229 3.730 3.960 -0.002 0.000 0.215 282 G C 1.392 176.434 174.900 0.236 0.000 1.174 282 G CA 1.320 46.608 45.100 0.312 0.000 0.780 282 G HN 0.263 nan 8.290 nan 0.000 0.537 283 T N 1.642 116.304 114.554 0.179 0.000 2.881 283 T HA 0.074 4.423 4.350 -0.002 0.000 0.270 283 T C 2.721 177.510 174.700 0.148 0.000 1.068 283 T CA 1.278 63.474 62.100 0.161 0.000 1.131 283 T CB -0.213 68.734 68.868 0.132 0.000 0.871 283 T HN 0.370 nan 8.240 nan 0.000 0.479 284 A N 1.522 124.403 122.820 0.102 0.000 1.898 284 A HA 0.259 4.578 4.320 -0.002 0.000 0.216 284 A C 2.671 180.337 177.584 0.136 0.000 1.181 284 A CA 1.574 53.668 52.037 0.095 0.000 0.620 284 A CB -1.080 17.923 19.000 0.005 0.000 0.819 284 A HN 0.499 nan 8.150 nan 0.000 0.442 285 A N -0.028 122.891 122.820 0.165 0.000 1.902 285 A HA 0.010 4.329 4.320 -0.002 0.000 0.217 285 A C 2.300 179.995 177.584 0.185 0.000 1.181 285 A CA 2.201 54.355 52.037 0.195 0.000 0.623 285 A CB -1.156 18.002 19.000 0.263 0.000 0.818 285 A HN 0.990 nan 8.150 nan 0.000 0.443 286 V N -2.103 117.929 119.914 0.198 0.000 2.323 286 V HA -0.021 4.098 4.120 -0.002 0.000 0.244 286 V C 2.668 178.951 176.094 0.316 0.000 1.041 286 V CA 1.597 64.032 62.300 0.224 0.000 1.025 286 V CB -1.720 30.185 31.823 0.137 0.000 0.656 286 V HN 0.476 nan 8.190 nan 0.000 0.451 287 A N 0.988 123.974 122.820 0.277 0.000 1.908 287 A HA -0.180 4.139 4.320 -0.002 0.000 0.218 287 A C 2.225 179.983 177.584 0.290 0.000 1.181 287 A CA 2.290 54.536 52.037 0.349 0.000 0.627 287 A CB -0.781 18.405 19.000 0.310 0.000 0.818 287 A HN 0.624 nan 8.150 nan 0.000 0.445 288 L N -0.256 121.084 121.223 0.195 0.000 2.042 288 L HA -0.100 4.239 4.340 -0.002 0.000 0.210 288 L C 2.623 179.552 176.870 0.098 0.000 1.076 288 L CA 2.337 57.251 54.840 0.122 0.000 0.749 288 L CB -0.666 41.454 42.059 0.102 0.000 0.893 288 L HN 0.333 nan 8.230 nan 0.000 0.432 289 A N -0.429 122.467 122.820 0.126 0.000 1.902 289 A HA -0.080 4.239 4.320 -0.002 0.000 0.217 289 A C 2.331 179.873 177.584 -0.071 0.000 1.181 289 A CA 1.584 53.656 52.037 0.059 0.000 0.623 289 A CB -1.608 17.464 19.000 0.121 0.000 0.818 289 A HN 0.555 nan 8.150 nan 0.000 0.443 290 G N -0.406 108.362 108.800 -0.054 0.000 2.408 290 G HA2 -0.081 3.878 3.960 -0.002 0.000 0.217 290 G HA3 -0.081 3.878 3.960 -0.002 0.000 0.217 290 G C 1.502 176.428 174.900 0.042 0.000 1.150 290 G CA 0.924 45.859 45.100 -0.276 0.000 0.776 290 G HN 0.434 nan 8.290 nan 0.000 0.542 291 L N -0.162 121.118 121.223 0.095 0.000 2.201 291 L HA 0.029 4.368 4.340 -0.002 0.000 0.212 291 L C 2.592 179.429 176.870 -0.055 0.000 1.105 291 L CA -0.001 54.808 54.840 -0.051 0.000 0.775 291 L CB -0.230 41.765 42.059 -0.106 0.000 0.913 291 L HN 0.105 nan 8.230 nan 0.000 0.440 292 L N -0.219 120.982 121.223 -0.036 0.000 2.044 292 L HA -0.061 4.278 4.340 -0.002 0.000 0.205 292 L C 2.788 179.635 176.870 -0.038 0.000 1.075 292 L CA 1.966 56.786 54.840 -0.033 0.000 0.747 292 L CB -1.535 40.511 42.059 -0.022 0.000 0.903 292 L HN 0.162 nan 8.230 nan 0.000 0.435 293 A N -0.552 122.225 122.820 -0.072 0.000 1.902 293 A HA -0.145 4.174 4.320 -0.002 0.000 0.217 293 A C 2.505 180.069 177.584 -0.033 0.000 1.181 293 A CA 1.794 53.788 52.037 -0.073 0.000 0.623 293 A CB -0.792 18.119 19.000 -0.148 0.000 0.818 293 A HN 0.390 nan 8.150 nan 0.000 0.443 294 A N -0.922 121.884 122.820 -0.022 0.000 1.865 294 A HA -0.263 4.056 4.320 -0.002 0.000 0.217 294 A C 2.088 179.679 177.584 0.011 0.000 1.191 294 A CA 2.201 54.243 52.037 0.008 0.000 0.623 294 A CB -0.683 18.317 19.000 0.000 0.000 0.826 294 A HN 0.488 nan 8.150 nan 0.000 0.444 295 Q N -0.039 119.766 119.800 0.009 0.000 2.449 295 Q HA -0.147 4.192 4.340 -0.002 0.000 0.214 295 Q C 1.615 177.632 176.000 0.028 0.000 0.986 295 Q CA 1.846 57.671 55.803 0.037 0.000 0.893 295 Q CB -0.490 28.277 28.738 0.048 0.000 0.940 295 Q HN 0.715 nan 8.270 nan 0.000 0.477 296 K N -1.449 118.960 120.400 0.015 0.000 2.366 296 K HA -0.011 4.308 4.320 -0.002 0.000 0.198 296 K C 1.635 178.246 176.600 0.018 0.000 1.044 296 K CA 0.936 57.231 56.287 0.013 0.000 0.973 296 K CB 0.307 32.810 32.500 0.004 0.000 0.767 296 K HN 0.270 nan 8.250 nan 0.000 0.475 297 V N -2.082 117.846 119.914 0.023 0.000 3.379 297 V HA 0.101 4.220 4.120 -0.002 0.000 0.249 297 V C 1.458 177.567 176.094 0.024 0.000 1.184 297 V CA 0.404 62.721 62.300 0.028 0.000 1.106 297 V CB 0.050 31.898 31.823 0.041 0.000 0.826 297 V HN 0.003 nan 8.190 nan 0.000 0.465 298 I N 1.020 121.604 120.570 0.023 0.000 2.385 298 I HA 0.195 4.364 4.170 -0.002 0.000 0.244 298 I C 1.648 177.769 176.117 0.007 0.000 1.089 298 I CA 1.420 62.729 61.300 0.015 0.000 1.410 298 I CB -0.106 37.905 38.000 0.018 0.000 1.117 298 I HN 0.342 nan 8.210 nan 0.000 0.429 299 S N 0.914 116.624 115.700 0.018 0.000 3.682 299 S HA -0.227 4.242 4.470 -0.002 0.000 0.354 299 S C 0.442 175.027 174.600 -0.026 0.000 1.034 299 S CA 0.486 58.691 58.200 0.009 0.000 1.084 299 S CB -1.461 61.742 63.200 0.004 0.000 0.903 299 S HN 0.393 nan 8.310 nan 0.000 0.470 300 K N 2.533 122.903 120.400 -0.049 0.000 2.379 300 K HA 0.273 4.592 4.320 -0.002 0.000 0.284 300 K C -2.224 174.203 176.600 -0.289 0.000 1.044 300 K CA -1.682 54.509 56.287 -0.159 0.000 0.974 300 K CB 0.452 32.839 32.500 -0.188 0.000 0.962 300 K HN -0.010 nan 8.250 nan 0.000 0.474 301 P HA -0.157 nan 4.420 nan 0.000 0.261 301 P C 0.588 177.705 177.300 -0.305 0.000 1.165 301 P CA 0.071 63.063 63.100 -0.180 0.000 0.759 301 P CB 0.376 32.006 31.700 -0.116 0.000 0.772 302 I N 4.062 124.550 120.570 -0.137 0.000 2.248 302 I HA -0.317 3.852 4.170 -0.002 0.000 0.248 302 I C 1.922 178.048 176.117 0.015 0.000 1.107 302 I CA 1.913 63.229 61.300 0.027 0.000 1.373 302 I CB -0.910 37.165 38.000 0.125 0.000 1.055 302 I HN 0.299 nan 8.210 nan 0.000 0.418 303 S N 0.516 116.202 115.700 -0.023 0.000 2.359 303 S HA -0.207 4.262 4.470 -0.002 0.000 0.224 303 S C 1.461 176.051 174.600 -0.018 0.000 1.035 303 S CA 1.531 59.731 58.200 -0.000 0.000 1.018 303 S CB -0.800 62.395 63.200 -0.009 0.000 0.876 303 S HN 0.666 nan 8.310 nan 0.000 0.448 304 E N 0.837 120.979 120.200 -0.098 0.000 2.365 304 E HA 0.072 4.421 4.350 -0.002 0.000 0.188 304 E C -0.542 175.999 176.600 -0.099 0.000 1.102 304 E CA -0.009 56.332 56.400 -0.098 0.000 0.927 304 E CB -0.305 29.322 29.700 -0.122 0.000 1.073 304 E HN 0.662 nan 8.360 nan 0.000 0.467 305 H N 1.381 120.455 119.070 0.007 0.000 2.723 305 H HA 0.244 4.799 4.556 -0.002 0.000 0.294 305 H C -0.446 174.896 175.328 0.022 0.000 1.079 305 H CA -0.164 55.886 56.048 0.004 0.000 1.411 305 H CB 0.694 30.464 29.762 0.014 0.000 1.439 305 H HN -0.136 nan 8.280 nan 0.000 0.474 306 K N 4.385 124.869 120.400 0.140 0.000 2.640 306 K HA 0.354 4.673 4.320 -0.002 0.000 0.245 306 K C -1.422 175.209 176.600 0.051 0.000 0.962 306 K CA -0.290 56.055 56.287 0.097 0.000 0.896 306 K CB 0.784 33.299 32.500 0.025 0.000 1.147 306 K HN 0.463 nan 8.250 nan 0.000 0.445 307 I N 3.881 124.504 120.570 0.089 0.000 2.460 307 I HA 0.467 4.636 4.170 -0.002 0.000 0.298 307 I C -0.969 175.207 176.117 0.097 0.000 0.989 307 I CA -1.292 60.008 61.300 0.000 0.000 1.173 307 I CB 1.511 39.456 38.000 -0.091 0.000 1.338 307 I HN 0.355 nan 8.210 nan 0.000 0.456 308 L N 6.306 127.531 121.223 0.004 0.000 2.406 308 L HA 0.581 4.920 4.340 -0.002 0.000 0.270 308 L C -1.484 175.515 176.870 0.216 0.000 0.982 308 L CA 0.013 54.965 54.840 0.187 0.000 0.843 308 L CB 0.871 42.970 42.059 0.067 0.000 1.225 308 L HN 0.328 nan 8.230 nan 0.000 0.412 309 F N 4.504 124.636 119.950 0.303 0.000 2.371 309 F HA 0.471 4.997 4.527 -0.002 0.000 0.329 309 F C 0.176 176.231 175.800 0.424 0.000 1.107 309 F CA -0.447 57.735 58.000 0.303 0.000 1.137 309 F CB 1.426 40.547 39.000 0.201 0.000 1.214 309 F HN 0.448 nan 8.300 nan 0.000 0.536 310 L N 2.869 124.399 121.223 0.511 0.000 2.335 310 L HA 0.749 5.088 4.340 -0.002 0.000 0.268 310 L C -0.258 176.780 176.870 0.279 0.000 1.037 310 L CA 0.227 55.272 54.840 0.341 0.000 0.895 310 L CB 0.184 42.183 42.059 -0.099 0.000 1.266 310 L HN 0.754 nan 8.230 nan 0.000 0.439 311 G N 3.272 112.271 108.800 0.331 0.000 2.697 311 G HA2 0.317 4.276 3.960 -0.002 0.000 0.684 311 G HA3 0.317 4.276 3.960 -0.002 0.000 0.684 311 G C -0.700 174.304 174.900 0.175 0.000 1.274 311 G CA -0.392 44.827 45.100 0.198 0.000 0.806 311 G HN 1.034 nan 8.290 nan 0.000 0.644 312 A N 1.078 123.962 122.820 0.106 0.000 3.214 312 A HA 0.843 5.163 4.320 -0.002 0.000 0.304 312 A C 0.994 178.612 177.584 0.056 0.000 0.969 312 A CA 1.024 53.092 52.037 0.050 0.000 0.986 312 A CB -0.004 19.036 19.000 0.066 0.000 1.073 312 A HN 2.130 nan 8.150 nan 0.000 0.487 313 G N -0.745 108.100 108.800 0.075 0.000 2.890 313 G HA2 0.423 4.383 3.960 -0.002 0.000 0.189 313 G HA3 0.423 4.383 3.960 -0.002 0.000 0.189 313 G C 0.588 175.596 174.900 0.180 0.000 1.342 313 G CA 0.005 45.181 45.100 0.126 0.000 1.026 313 G HN 0.352 nan 8.290 nan 0.000 0.579 314 E N -0.574 119.725 120.200 0.164 0.000 2.055 314 E HA -0.255 4.094 4.350 -0.002 0.000 0.209 314 E C 2.805 179.425 176.600 0.033 0.000 1.036 314 E CA 1.949 58.366 56.400 0.028 0.000 0.849 314 E CB -0.248 29.379 29.700 -0.121 0.000 0.767 314 E HN 0.403 nan 8.360 nan 0.000 0.461 315 A N 0.874 123.717 122.820 0.039 0.000 1.898 315 A HA -0.088 4.231 4.320 -0.002 0.000 0.216 315 A C 2.349 179.972 177.584 0.065 0.000 1.181 315 A CA 1.755 53.829 52.037 0.061 0.000 0.620 315 A CB -0.838 18.217 19.000 0.092 0.000 0.819 315 A HN 0.343 nan 8.150 nan 0.000 0.442 316 A N -0.019 122.828 122.820 0.046 0.000 1.869 316 A HA -0.173 4.146 4.320 -0.002 0.000 0.218 316 A C 2.050 179.408 177.584 -0.377 0.000 1.203 316 A CA 1.875 53.839 52.037 -0.121 0.000 0.638 316 A CB -0.825 18.113 19.000 -0.104 0.000 0.831 316 A HN 0.493 nan 8.150 nan 0.000 0.450 317 L N -0.502 120.613 121.223 -0.179 0.000 2.465 317 L HA 0.032 4.371 4.340 -0.002 0.000 0.224 317 L C 2.531 179.382 176.870 -0.032 0.000 1.145 317 L CA 0.609 55.365 54.840 -0.141 0.000 0.834 317 L CB -0.356 41.722 42.059 0.031 0.000 0.944 317 L HN 0.487 nan 8.230 nan 0.000 0.451 318 G N 0.426 109.226 108.800 0.000 0.000 2.408 318 G HA2 -0.085 3.874 3.960 -0.002 0.000 0.213 318 G HA3 -0.085 3.874 3.960 -0.002 0.000 0.213 318 G C 1.525 176.435 174.900 0.017 0.000 1.177 318 G CA 0.427 45.535 45.100 0.014 0.000 0.802 318 G HN 0.340 nan 8.290 nan 0.000 0.533 319 I N 1.393 121.996 120.570 0.055 0.000 2.233 319 I HA -0.008 4.161 4.170 -0.002 0.000 0.243 319 I C 3.230 179.414 176.117 0.111 0.000 1.093 319 I CA 0.922 62.303 61.300 0.135 0.000 1.380 319 I CB -0.592 37.578 38.000 0.283 0.000 1.067 319 I HN 0.166 nan 8.210 nan 0.000 0.413 320 A N 1.641 124.447 122.820 -0.024 0.000 1.915 320 A HA -0.299 4.020 4.320 -0.002 0.000 0.220 320 A C 2.246 179.795 177.584 -0.058 0.000 1.198 320 A CA 2.457 54.382 52.037 -0.187 0.000 0.647 320 A CB -1.041 17.390 19.000 -0.949 0.000 0.825 320 A HN 0.527 nan 8.150 nan 0.000 0.456 321 N N -0.818 117.885 118.700 0.005 0.000 2.166 321 N HA -0.113 4.626 4.740 -0.002 0.000 0.186 321 N C 1.648 177.230 175.510 0.120 0.000 1.019 321 N CA 1.489 54.626 53.050 0.145 0.000 0.856 321 N CB -0.217 38.358 38.487 0.146 0.000 0.993 321 N HN 0.386 nan 8.380 nan 0.000 0.426 322 L N 1.254 122.529 121.223 0.088 0.000 2.109 322 L HA 0.059 4.398 4.340 -0.002 0.000 0.207 322 L C 2.174 179.099 176.870 0.092 0.000 1.086 322 L CA 0.692 55.585 54.840 0.088 0.000 0.760 322 L CB -0.334 41.774 42.059 0.082 0.000 0.910 322 L HN 0.111 nan 8.230 nan 0.000 0.437 323 I N -1.275 119.352 120.570 0.096 0.000 2.091 323 I HA -0.301 3.868 4.170 -0.002 0.000 0.239 323 I C 1.208 177.377 176.117 0.087 0.000 1.061 323 I CA 0.721 62.069 61.300 0.080 0.000 1.317 323 I CB -0.151 37.909 38.000 0.099 0.000 1.031 323 I HN -0.087 nan 8.210 nan 0.000 0.401 329 E N 1.144 121.380 120.200 0.060 0.000 2.273 329 E HA -0.183 4.166 4.350 -0.002 0.000 0.198 329 E C 0.632 177.262 176.600 0.051 0.000 1.002 329 E CA 1.203 57.636 56.400 0.056 0.000 0.828 329 E CB -0.029 29.705 29.700 0.058 0.000 0.747 329 E HN 0.438 nan 8.360 nan 0.000 0.491 330 N N -0.719 118.013 118.700 0.052 0.000 2.389 330 N HA 0.125 4.864 4.740 -0.002 0.000 0.260 330 N C 0.224 175.765 175.510 0.051 0.000 1.191 330 N CA 0.637 53.717 53.050 0.050 0.000 0.885 330 N CB 1.298 39.818 38.487 0.054 0.000 1.162 330 N HN 0.229 nan 8.380 nan 0.000 0.512 331 G N 0.120 108.950 108.800 0.049 0.000 2.344 331 G HA2 -0.212 3.747 3.960 -0.002 0.000 0.215 331 G HA3 -0.212 3.747 3.960 -0.002 0.000 0.215 331 G C -0.725 174.205 174.900 0.049 0.000 1.293 331 G CA -0.615 44.512 45.100 0.046 0.000 1.305 331 G HN 0.204 nan 8.290 nan 0.000 0.484 332 L N 1.382 122.638 121.223 0.056 0.000 4.470 332 L HA 0.094 4.433 4.340 -0.002 0.000 0.561 332 L C 1.609 178.511 176.870 0.053 0.000 1.168 332 L CA 1.412 56.287 54.840 0.059 0.000 0.520 332 L CB -0.261 41.843 42.059 0.076 0.000 0.535 332 L HN 1.501 nan 8.230 nan 0.000 1.102 333 S N 1.313 117.042 115.700 0.049 0.000 2.610 333 S HA 0.333 4.802 4.470 -0.002 0.000 0.273 333 S C 1.002 175.629 174.600 0.045 0.000 1.274 333 S CA -0.087 58.137 58.200 0.039 0.000 1.023 333 S CB 1.399 64.617 63.200 0.029 0.000 0.962 333 S HN 0.722 nan 8.310 nan 0.000 0.523 334 E N 1.444 121.666 120.200 0.036 0.000 2.147 334 E HA -0.282 4.067 4.350 -0.002 0.000 0.199 334 E C 1.598 178.213 176.600 0.025 0.000 1.005 334 E CA 1.695 58.117 56.400 0.036 0.000 0.810 334 E CB -0.188 29.521 29.700 0.016 0.000 0.736 334 E HN 0.685 nan 8.360 nan 0.000 0.460 335 Q N 0.731 120.537 119.800 0.010 0.000 1.967 335 Q HA -0.227 4.112 4.340 -0.002 0.000 0.202 335 Q C 2.258 178.280 176.000 0.037 0.000 0.985 335 Q CA 2.237 58.039 55.803 -0.001 0.000 0.839 335 Q CB -0.559 28.175 28.738 -0.006 0.000 0.906 335 Q HN 0.754 nan 8.270 nan 0.000 0.423 336 E N 0.626 120.857 120.200 0.053 0.000 2.110 336 E HA -0.135 4.214 4.350 -0.002 0.000 0.193 336 E C 2.002 178.667 176.600 0.110 0.000 0.988 336 E CA 1.136 57.582 56.400 0.077 0.000 0.804 336 E CB -0.361 29.379 29.700 0.067 0.000 0.745 336 E HN 0.219 nan 8.360 nan 0.000 0.458 337 A N 2.118 125.006 122.820 0.113 0.000 1.849 337 A HA -0.326 3.993 4.320 -0.002 0.000 0.217 337 A C 2.280 179.994 177.584 0.216 0.000 1.202 337 A CA 2.243 54.370 52.037 0.149 0.000 0.629 337 A CB -0.906 18.178 19.000 0.139 0.000 0.834 337 A HN 0.405 nan 8.150 nan 0.000 0.447 338 Q N -0.730 119.209 119.800 0.233 0.000 2.234 338 Q HA -0.199 4.140 4.340 -0.002 0.000 0.206 338 Q C 1.808 178.059 176.000 0.419 0.000 0.980 338 Q CA 1.712 57.735 55.803 0.366 0.000 0.869 338 Q CB -0.250 28.472 28.738 -0.027 0.000 0.912 338 Q HN 0.572 nan 8.270 nan 0.000 0.436 339 K N 0.463 121.035 120.400 0.287 0.000 2.365 339 K HA -0.006 4.313 4.320 -0.002 0.000 0.199 339 K C 1.332 177.949 176.600 0.028 0.000 1.045 339 K CA 0.609 57.022 56.287 0.209 0.000 0.962 339 K CB 0.361 32.952 32.500 0.151 0.000 0.759 339 K HN -0.003 nan 8.250 nan 0.000 0.469 340 K N 0.078 120.575 120.400 0.161 0.000 2.444 340 K HA 0.144 4.463 4.320 -0.002 0.000 0.193 340 K C -0.139 176.624 176.600 0.272 0.000 1.024 340 K CA 0.309 56.717 56.287 0.201 0.000 1.077 340 K CB 0.392 33.004 32.500 0.187 0.000 0.833 340 K HN 0.105 nan 8.250 nan 0.000 0.517 341 I N 0.350 121.086 120.570 0.276 0.000 2.433 341 I HA 0.247 4.416 4.170 -0.002 0.000 0.292 341 I C -0.699 175.611 176.117 0.321 0.000 1.001 341 I CA -0.739 60.783 61.300 0.369 0.000 1.119 341 I CB 1.145 39.350 38.000 0.341 0.000 1.289 341 I HN -0.105 nan 8.210 nan 0.000 0.438 345 D N 3.757 124.136 120.400 -0.035 0.000 2.539 345 D HA 0.258 4.897 4.640 -0.002 0.000 0.276 345 D C 0.874 176.995 176.300 -0.297 0.000 1.206 345 D CA -0.340 53.620 54.000 -0.067 0.000 1.081 345 D CB 0.722 41.503 40.800 -0.031 0.000 1.142 345 D HN 0.545 nan 8.370 nan 0.000 0.595 346 K N -1.132 119.080 120.400 -0.313 0.000 2.520 346 K HA -0.176 4.144 4.320 -0.002 0.000 0.197 346 K C 0.850 177.134 176.600 -0.526 0.000 1.043 346 K CA 1.249 57.287 56.287 -0.415 0.000 0.944 346 K CB -0.510 31.681 32.500 -0.516 0.000 0.770 346 K HN 0.545 nan 8.250 nan 0.000 0.480 347 Y N 0.428 120.625 120.300 -0.172 0.000 2.462 347 Y HA 0.241 4.790 4.550 -0.002 0.000 0.253 347 Y C 1.195 176.943 175.900 -0.252 0.000 1.095 347 Y CA -0.176 57.836 58.100 -0.148 0.000 1.283 347 Y CB 1.496 39.904 38.460 -0.087 0.000 1.138 347 Y HN 0.330 nan 8.280 nan 0.000 0.522 348 G N 0.426 108.956 108.800 -0.450 0.000 2.334 348 G HA2 -0.085 3.874 3.960 -0.002 0.000 0.315 348 G HA3 -0.085 3.874 3.960 -0.002 0.000 0.315 348 G C -1.642 172.989 174.900 -0.450 0.000 1.284 348 G CA -1.084 43.608 45.100 -0.681 0.000 0.985 348 G HN 0.031 nan 8.290 nan 0.000 0.504 349 L N 0.660 121.898 121.223 0.026 0.000 2.490 349 L HA 0.350 4.689 4.340 -0.002 0.000 0.274 349 L C 0.814 177.824 176.870 0.233 0.000 1.201 349 L CA -0.680 54.355 54.840 0.325 0.000 0.869 349 L CB 0.160 42.494 42.059 0.457 0.000 1.123 349 L HN 0.448 nan 8.230 nan 0.000 0.484 350 L N 7.148 128.533 121.223 0.270 0.000 2.462 350 L HA 0.174 4.513 4.340 -0.002 0.000 0.283 350 L C -0.319 176.645 176.870 0.157 0.000 1.166 350 L CA -0.181 54.766 54.840 0.178 0.000 0.964 350 L CB -0.252 41.907 42.059 0.167 0.000 1.294 350 L HN 0.409 nan 8.230 nan 0.000 0.449 351 V N 0.497 120.490 119.914 0.132 0.000 2.864 351 V HA 0.432 4.551 4.120 -0.002 0.000 0.314 351 V C 0.214 176.331 176.094 0.039 0.000 1.073 351 V CA -1.461 60.903 62.300 0.106 0.000 0.956 351 V CB 2.032 33.964 31.823 0.182 0.000 1.023 351 V HN 0.469 nan 8.190 nan 0.000 0.435 352 K N 1.892 122.296 120.400 0.007 0.000 2.472 352 K HA 0.362 4.681 4.320 -0.002 0.000 0.280 352 K C 1.198 177.797 176.600 -0.001 0.000 1.028 352 K CA 0.958 57.234 56.287 -0.019 0.000 1.045 352 K CB 0.286 32.764 32.500 -0.035 0.000 0.902 352 K HN 1.470 nan 8.250 nan 0.000 0.478 353 G N 2.468 111.259 108.800 -0.015 0.000 2.175 353 G HA2 -0.296 3.663 3.960 -0.002 0.000 0.244 353 G HA3 -0.296 3.663 3.960 -0.002 0.000 0.244 353 G C 0.195 175.090 174.900 -0.007 0.000 0.982 353 G CA 0.238 45.332 45.100 -0.011 0.000 0.641 353 G HN 0.734 nan 8.290 nan 0.000 0.527 354 R N 0.269 120.769 120.500 -0.000 0.000 2.784 354 R HA 0.476 4.815 4.340 -0.002 0.000 0.266 354 R C 1.341 177.622 176.300 -0.032 0.000 1.044 354 R CA 0.592 56.691 56.100 -0.002 0.000 1.151 354 R CB 0.623 30.932 30.300 0.016 0.000 1.037 354 R HN 0.052 nan 8.270 nan 0.000 0.478 355 K N 1.954 122.329 120.400 -0.043 0.000 1.969 355 K HA -0.080 4.239 4.320 -0.002 0.000 0.216 355 K C 0.575 177.101 176.600 -0.123 0.000 1.048 355 K CA 2.007 58.249 56.287 -0.075 0.000 0.948 355 K CB -0.759 31.694 32.500 -0.079 0.000 0.726 355 K HN 0.794 nan 8.250 nan 0.000 0.442 356 A N 2.324 125.031 122.820 -0.188 0.000 2.587 356 A HA -0.021 4.298 4.320 -0.002 0.000 0.233 356 A C -0.392 177.105 177.584 -0.144 0.000 1.049 356 A CA 0.153 52.011 52.037 -0.298 0.000 0.754 356 A CB -0.130 18.601 19.000 -0.449 0.000 0.977 356 A HN 0.276 nan 8.150 nan 0.000 0.509 357 K N 1.321 121.642 120.400 -0.132 0.000 2.355 357 K HA 0.367 4.686 4.320 -0.002 0.000 0.270 357 K C -0.831 175.753 176.600 -0.028 0.000 1.003 357 K CA -0.218 56.029 56.287 -0.067 0.000 0.957 357 K CB 0.426 32.893 32.500 -0.056 0.000 0.939 357 K HN 0.382 nan 8.250 nan 0.000 0.482 358 I N 1.178 121.726 120.570 -0.037 0.000 2.910 358 I HA 0.217 4.386 4.170 -0.002 0.000 0.310 358 I C -0.488 175.594 176.117 -0.059 0.000 1.043 358 I CA -0.378 60.902 61.300 -0.034 0.000 1.053 358 I CB 1.852 39.822 38.000 -0.050 0.000 1.242 358 I HN 0.843 nan 8.210 nan 0.000 0.452 359 D N 0.270 120.627 120.400 -0.072 0.000 2.596 359 D HA 0.312 4.951 4.640 -0.002 0.000 0.234 359 D C 0.627 176.808 176.300 -0.198 0.000 1.181 359 D CA -0.480 53.450 54.000 -0.117 0.000 0.856 359 D CB 1.119 41.868 40.800 -0.084 0.000 1.498 359 D HN 0.338 nan 8.370 nan 0.000 0.446 360 S N 0.062 115.573 115.700 -0.315 0.000 2.490 360 S HA -0.407 4.063 4.470 -0.002 0.000 0.291 360 S C 1.466 175.730 174.600 -0.560 0.000 1.182 360 S CA 2.140 60.027 58.200 -0.521 0.000 1.215 360 S CB -0.814 61.890 63.200 -0.827 0.000 1.176 360 S HN 0.601 nan 8.310 nan 0.000 0.440 361 Y N 1.447 121.596 120.300 -0.252 0.000 2.243 361 Y HA 0.046 4.595 4.550 -0.002 0.000 0.293 361 Y C 2.907 178.755 175.900 -0.087 0.000 1.124 361 Y CA 1.185 59.154 58.100 -0.217 0.000 1.159 361 Y CB -0.594 37.609 38.460 -0.427 0.000 1.008 361 Y HN 0.379 nan 8.280 nan 0.000 0.527 362 Q N 0.625 120.450 119.800 0.042 0.000 2.050 362 Q HA -0.250 4.089 4.340 -0.002 0.000 0.202 362 Q C 2.166 178.158 176.000 -0.014 0.000 0.980 362 Q CA 1.560 57.410 55.803 0.079 0.000 0.840 362 Q CB -0.442 28.313 28.738 0.030 0.000 0.898 362 Q HN 0.614 nan 8.270 nan 0.000 0.424 363 E N 1.305 121.427 120.200 -0.131 0.000 2.246 363 E HA -0.251 4.098 4.350 -0.002 0.000 0.232 363 E C -0.992 175.392 176.600 -0.361 0.000 1.087 363 E CA 2.192 58.460 56.400 -0.221 0.000 0.964 363 E CB -1.156 28.407 29.700 -0.228 0.000 0.827 363 E HN 0.261 nan 8.360 nan 0.000 0.476 364 P HA -0.043 nan 4.420 nan 0.000 0.239 364 P C 0.048 176.662 177.300 -1.144 0.000 1.184 364 P CA 1.106 63.720 63.100 -0.809 0.000 0.760 364 P CB -0.308 30.852 31.700 -0.900 0.000 0.884 365 F N -3.059 116.692 119.950 -0.331 0.000 2.838 365 F HA 0.188 4.714 4.527 -0.002 0.000 0.329 365 F C 0.484 176.044 175.800 -0.401 0.000 1.116 365 F CA -0.211 57.609 58.000 -0.300 0.000 1.155 365 F CB 0.120 39.088 39.000 -0.054 0.000 1.106 365 F HN -0.383 nan 8.300 nan 0.000 0.538 366 T N 2.126 116.458 114.554 -0.369 0.000 2.891 366 T HA 0.254 4.603 4.350 -0.002 0.000 0.315 366 T C -0.076 174.363 174.700 -0.434 0.000 1.054 366 T CA -0.143 61.812 62.100 -0.241 0.000 0.958 366 T CB -0.098 68.681 68.868 -0.148 0.000 1.008 366 T HN 0.148 nan 8.240 nan 0.000 0.521 367 H N 0.927 119.796 119.070 -0.336 0.000 2.523 367 H HA 0.357 4.912 4.556 -0.002 0.000 0.345 367 H C 0.360 175.584 175.328 -0.174 0.000 1.261 367 H CA -0.919 54.915 56.048 -0.358 0.000 1.343 367 H CB 0.973 30.300 29.762 -0.724 0.000 1.650 367 H HN 0.421 nan 8.280 nan 0.000 0.591 368 S N 0.846 116.576 115.700 0.050 0.000 2.481 368 S HA 0.226 4.695 4.470 -0.002 0.000 0.282 368 S C 0.618 175.325 174.600 0.178 0.000 1.243 368 S CA -0.629 57.623 58.200 0.086 0.000 1.078 368 S CB 0.204 63.451 63.200 0.079 0.000 0.916 368 S HN 0.736 nan 8.310 nan 0.000 0.495 369 A N 5.325 128.242 122.820 0.161 0.000 2.641 369 A HA 0.168 4.487 4.320 -0.002 0.000 0.228 369 A C -1.524 176.196 177.584 0.226 0.000 1.049 369 A CA -0.264 51.895 52.037 0.202 0.000 0.779 369 A CB -0.671 18.406 19.000 0.128 0.000 0.947 369 A HN 0.604 nan 8.150 nan 0.000 0.498 370 P HA 0.396 nan 4.420 nan 0.000 0.285 370 P C 0.062 177.409 177.300 0.077 0.000 1.269 370 P CA -0.499 62.688 63.100 0.145 0.000 0.844 370 P CB 0.936 32.673 31.700 0.062 0.000 1.094 371 E N 0.164 120.392 120.200 0.045 0.000 2.197 371 E HA -0.143 4.206 4.350 -0.002 0.000 0.205 371 E C 0.209 176.823 176.600 0.023 0.000 1.029 371 E CA 1.735 58.152 56.400 0.028 0.000 0.828 371 E CB -0.624 29.082 29.700 0.009 0.000 0.737 371 E HN 0.461 nan 8.360 nan 0.000 0.464 372 S N -0.371 115.338 115.700 0.015 0.000 2.557 372 S HA 0.518 4.987 4.470 -0.002 0.000 0.291 372 S C -0.484 174.134 174.600 0.031 0.000 1.116 372 S CA -0.881 57.328 58.200 0.015 0.000 0.992 372 S CB 1.791 64.988 63.200 -0.006 0.000 1.028 372 S HN -0.044 nan 8.310 nan 0.000 0.484 373 I N 4.650 125.250 120.570 0.051 0.000 2.308 373 I HA 0.268 4.437 4.170 -0.002 0.000 0.293 373 I C -1.998 174.170 176.117 0.086 0.000 1.078 373 I CA -2.021 59.327 61.300 0.081 0.000 1.292 373 I CB 0.390 38.442 38.000 0.087 0.000 1.423 373 I HN 0.406 nan 8.210 nan 0.000 0.493 374 P HA -0.026 nan 4.420 nan 0.000 0.263 374 P C 0.115 177.535 177.300 0.199 0.000 1.195 374 P CA 0.209 63.374 63.100 0.110 0.000 0.762 374 P CB 0.938 32.695 31.700 0.095 0.000 0.799 375 D N 1.902 122.395 120.400 0.154 0.000 2.301 375 D HA -0.029 4.610 4.640 -0.002 0.000 0.206 375 D C 0.269 176.723 176.300 0.255 0.000 0.979 375 D CA 0.864 54.973 54.000 0.181 0.000 0.874 375 D CB 0.827 41.694 40.800 0.113 0.000 0.968 375 D HN 0.494 nan 8.370 nan 0.000 0.510 376 T N -3.489 111.188 114.554 0.204 0.000 2.888 376 T HA 0.248 4.597 4.350 -0.002 0.000 0.288 376 T C 0.488 175.190 174.700 0.004 0.000 1.063 376 T CA -0.787 61.434 62.100 0.202 0.000 1.010 376 T CB 0.788 69.725 68.868 0.115 0.000 1.214 376 T HN -0.114 nan 8.240 nan 0.000 0.533 377 F N 0.624 120.414 119.950 -0.266 0.000 2.558 377 F HA 0.146 4.672 4.527 -0.002 0.000 0.298 377 F C 2.201 177.806 175.800 -0.324 0.000 1.119 377 F CA 1.042 58.675 58.000 -0.613 0.000 1.451 377 F CB -0.087 38.617 39.000 -0.494 0.000 1.091 377 F HN 0.865 nan 8.300 nan 0.000 0.563 378 E N 0.444 120.576 120.200 -0.113 0.000 2.028 378 E HA -0.200 4.149 4.350 -0.002 0.000 0.191 378 E C 1.763 178.232 176.600 -0.218 0.000 0.988 378 E CA 1.993 58.316 56.400 -0.130 0.000 0.799 378 E CB -0.345 29.334 29.700 -0.035 0.000 0.755 378 E HN 0.307 nan 8.360 nan 0.000 0.447 379 D N 0.919 121.222 120.400 -0.162 0.000 2.103 379 D HA -0.230 4.409 4.640 -0.002 0.000 0.190 379 D C 2.002 178.158 176.300 -0.240 0.000 0.997 379 D CA 1.920 55.832 54.000 -0.146 0.000 0.833 379 D CB -0.950 39.813 40.800 -0.062 0.000 0.961 379 D HN 0.376 nan 8.370 nan 0.000 0.447 380 A N 0.777 123.403 122.820 -0.323 0.000 1.940 380 A HA -0.237 4.082 4.320 -0.002 0.000 0.221 380 A C 2.580 179.863 177.584 -0.502 0.000 1.190 380 A CA 2.060 53.852 52.037 -0.409 0.000 0.647 380 A CB -0.952 17.694 19.000 -0.590 0.000 0.821 380 A HN 0.186 nan 8.150 nan 0.000 0.457 381 V N 0.644 120.195 119.914 -0.605 0.000 2.307 381 V HA -0.246 3.873 4.120 -0.002 0.000 0.245 381 V C 2.303 178.202 176.094 -0.325 0.000 1.045 381 V CA 2.106 64.105 62.300 -0.502 0.000 1.024 381 V CB -0.911 30.634 31.823 -0.464 0.000 0.651 381 V HN 0.580 nan 8.190 nan 0.000 0.449 382 N N 0.026 118.569 118.700 -0.262 0.000 2.166 382 N HA -0.059 4.680 4.740 -0.002 0.000 0.186 382 N C 1.752 177.151 175.510 -0.185 0.000 1.019 382 N CA 1.486 54.423 53.050 -0.189 0.000 0.856 382 N CB -0.204 38.197 38.487 -0.143 0.000 0.993 382 N HN 0.437 nan 8.380 nan 0.000 0.426 383 I N 0.934 121.380 120.570 -0.207 0.000 2.141 383 I HA -0.192 3.978 4.170 -0.002 0.000 0.236 383 I C 1.981 177.945 176.117 -0.255 0.000 1.071 383 I CA 0.856 62.037 61.300 -0.198 0.000 1.345 383 I CB -0.254 37.636 38.000 -0.184 0.000 1.066 383 I HN -0.020 nan 8.210 nan 0.000 0.406 384 L N 0.343 121.349 121.223 -0.362 0.000 2.201 384 L HA -0.086 4.253 4.340 -0.002 0.000 0.212 384 L C 0.361 177.033 176.870 -0.331 0.000 1.105 384 L CA 0.405 54.967 54.840 -0.464 0.000 0.775 384 L CB -0.702 40.924 42.059 -0.722 0.000 0.913 384 L HN 0.213 nan 8.230 nan 0.000 0.440 385 K N -0.270 119.964 120.400 -0.277 0.000 4.405 385 K HA -0.152 4.167 4.320 -0.002 0.000 0.287 385 K C -2.332 174.153 176.600 -0.192 0.000 0.905 385 K CA 0.123 56.283 56.287 -0.211 0.000 0.867 385 K CB -1.656 30.746 32.500 -0.162 0.000 1.652 385 K HN 0.276 nan 8.250 nan 0.000 0.435 386 P HA 0.127 nan 4.420 nan 0.000 0.278 386 P C 0.703 177.929 177.300 -0.123 0.000 1.258 386 P CA -0.455 62.553 63.100 -0.154 0.000 0.811 386 P CB 1.153 32.756 31.700 -0.162 0.000 1.063 387 S N -0.388 115.261 115.700 -0.085 0.000 2.404 387 S HA 0.061 4.530 4.470 -0.002 0.000 0.223 387 S C 0.845 175.383 174.600 -0.103 0.000 1.040 387 S CA 0.655 58.812 58.200 -0.072 0.000 0.957 387 S CB -0.701 62.488 63.200 -0.017 0.000 0.826 387 S HN 0.500 nan 8.310 nan 0.000 0.491 388 T N 1.807 116.286 114.554 -0.125 0.000 2.918 388 T HA 0.733 5.083 4.350 -0.002 0.000 0.286 388 T C -1.197 173.390 174.700 -0.188 0.000 1.026 388 T CA -0.415 61.565 62.100 -0.201 0.000 1.031 388 T CB 1.766 70.467 68.868 -0.279 0.000 1.046 388 T HN 0.227 nan 8.240 nan 0.000 0.479 389 I N 2.414 122.876 120.570 -0.181 0.000 2.534 389 I HA 0.524 4.694 4.170 -0.002 0.000 0.288 389 I C -1.495 174.660 176.117 0.063 0.000 1.077 389 I CA -0.651 60.601 61.300 -0.080 0.000 1.051 389 I CB 1.187 39.056 38.000 -0.219 0.000 1.234 389 I HN 0.549 nan 8.210 nan 0.000 0.425 390 I N 6.707 127.352 120.570 0.125 0.000 2.447 390 I HA 0.443 4.612 4.170 -0.002 0.000 0.287 390 I C 0.283 176.589 176.117 0.316 0.000 1.023 390 I CA -0.652 60.757 61.300 0.182 0.000 1.083 390 I CB 1.828 39.711 38.000 -0.195 0.000 1.245 390 I HN 0.662 nan 8.210 nan 0.000 0.434 391 G N 4.307 113.214 108.800 0.178 0.000 2.320 391 G HA2 0.435 4.394 3.960 -0.002 0.000 0.300 391 G HA3 0.435 4.394 3.960 -0.002 0.000 0.300 391 G C -0.278 174.604 174.900 -0.029 0.000 1.126 391 G CA -0.237 44.755 45.100 -0.180 0.000 0.896 391 G HN 0.463 nan 8.290 nan 0.000 0.436 392 V N 2.049 121.983 119.914 0.033 0.000 3.301 392 V HA 0.514 4.633 4.120 -0.002 0.000 0.477 392 V C 0.838 176.962 176.094 0.051 0.000 1.564 392 V CA 0.539 62.882 62.300 0.072 0.000 1.946 392 V CB 0.237 32.162 31.823 0.170 0.000 1.281 392 V HN 0.897 nan 8.190 nan 0.000 0.655 393 A N 0.266 123.083 122.820 -0.005 0.000 2.197 393 A HA 0.572 4.891 4.320 -0.002 0.000 0.210 393 A C 1.974 179.548 177.584 -0.016 0.000 1.180 393 A CA 0.792 52.828 52.037 -0.001 0.000 0.846 393 A CB -0.100 18.890 19.000 -0.017 0.000 0.884 393 A HN 1.864 nan 8.150 nan 0.000 0.487 394 G N -1.102 107.680 108.800 -0.030 0.000 2.233 394 G HA2 -0.110 3.849 3.960 -0.002 0.000 0.270 394 G HA3 -0.110 3.849 3.960 -0.002 0.000 0.270 394 G C 0.799 175.681 174.900 -0.029 0.000 1.011 394 G CA 0.678 45.762 45.100 -0.027 0.000 0.762 394 G HN 1.544 nan 8.290 nan 0.000 0.511 395 A N -0.723 122.073 122.820 -0.039 0.000 2.465 395 A HA 0.713 5.032 4.320 -0.002 0.000 0.255 395 A C 1.754 179.319 177.584 -0.032 0.000 1.274 395 A CA 1.327 53.345 52.037 -0.031 0.000 0.920 395 A CB -0.090 18.896 19.000 -0.024 0.000 1.033 395 A HN 2.539 nan 8.150 nan 0.000 0.516 396 G N 0.177 108.951 108.800 -0.043 0.000 2.549 396 G HA2 -0.120 3.839 3.960 -0.002 0.000 0.404 396 G HA3 -0.120 3.839 3.960 -0.002 0.000 0.404 396 G C -0.423 174.445 174.900 -0.052 0.000 1.292 396 G CA -0.685 44.396 45.100 -0.031 0.000 0.935 396 G HN 0.606 nan 8.290 nan 0.000 0.512 397 R N 0.526 121.013 120.500 -0.022 0.000 3.152 397 R HA 0.178 4.517 4.340 -0.002 0.000 0.209 397 R C 0.721 177.019 176.300 -0.003 0.000 1.649 397 R CA -0.176 55.914 56.100 -0.016 0.000 1.185 397 R CB -0.206 30.104 30.300 0.017 0.000 1.258 397 R HN 0.271 nan 8.270 nan 0.000 0.656 398 L N 0.521 121.713 121.223 -0.051 0.000 2.509 398 L HA 0.149 4.488 4.340 -0.002 0.000 0.222 398 L C 0.829 177.793 176.870 0.157 0.000 1.123 398 L CA 0.669 55.507 54.840 -0.003 0.000 0.856 398 L CB -0.250 41.751 42.059 -0.097 0.000 0.985 398 L HN 0.432 nan 8.230 nan 0.000 0.456 399 F N 1.247 121.144 119.950 -0.088 0.000 2.626 399 F HA 0.104 4.630 4.527 -0.002 0.000 0.353 399 F C 1.174 176.966 175.800 -0.013 0.000 1.230 399 F CA -0.923 57.049 58.000 -0.046 0.000 1.298 399 F CB -0.140 38.848 39.000 -0.020 0.000 1.670 399 F HN 0.039 nan 8.300 nan 0.000 0.633 400 T N -0.968 113.688 114.554 0.169 0.000 2.802 400 T HA 0.046 4.395 4.350 -0.002 0.000 0.305 400 T C -1.262 173.470 174.700 0.054 0.000 1.053 400 T CA -1.497 60.658 62.100 0.091 0.000 1.058 400 T CB 1.053 69.966 68.868 0.074 0.000 0.988 400 T HN 0.138 nan 8.240 nan 0.000 0.539 401 P HA -0.168 nan 4.420 nan 0.000 0.215 401 P C 0.827 178.120 177.300 -0.011 0.000 1.163 401 P CA 1.697 64.795 63.100 -0.002 0.000 0.894 401 P CB -0.215 31.482 31.700 -0.004 0.000 0.791 402 D N -0.368 120.031 120.400 -0.002 0.000 2.182 402 D HA -0.120 4.519 4.640 -0.002 0.000 0.201 402 D C 1.975 178.259 176.300 -0.026 0.000 0.986 402 D CA 0.855 54.847 54.000 -0.012 0.000 0.847 402 D CB -1.026 39.773 40.800 -0.003 0.000 0.942 402 D HN 0.085 nan 8.370 nan 0.000 0.467 403 V N 0.889 120.797 119.914 -0.010 0.000 2.283 403 V HA -0.185 3.934 4.120 -0.002 0.000 0.243 403 V C 2.395 178.439 176.094 -0.084 0.000 1.039 403 V CA 1.195 63.476 62.300 -0.031 0.000 1.016 403 V CB -0.523 31.323 31.823 0.038 0.000 0.650 403 V HN 0.225 nan 8.190 nan 0.000 0.449 404 I N -0.120 120.407 120.570 -0.072 0.000 2.208 404 I HA -0.275 3.894 4.170 -0.002 0.000 0.245 404 I C 2.730 178.797 176.117 -0.083 0.000 1.097 404 I CA 1.766 63.010 61.300 -0.093 0.000 1.363 404 I CB -0.550 37.406 38.000 -0.073 0.000 1.051 404 I HN 0.187 nan 8.210 nan 0.000 0.413 405 R N 1.346 121.808 120.500 -0.063 0.000 2.105 405 R HA -0.033 4.306 4.340 -0.002 0.000 0.239 405 R C 1.353 177.613 176.300 -0.066 0.000 1.135 405 R CA 1.095 57.160 56.100 -0.057 0.000 0.967 405 R CB -0.263 30.011 30.300 -0.042 0.000 0.861 405 R HN 0.441 nan 8.270 nan 0.000 0.442 409 S N 0.607 116.269 115.700 -0.063 0.000 2.343 409 S HA -0.111 4.358 4.470 -0.002 0.000 0.219 409 S C 1.810 176.372 174.600 -0.062 0.000 1.033 409 S CA 1.827 59.992 58.200 -0.057 0.000 1.014 409 S CB -0.500 62.666 63.200 -0.057 0.000 0.915 409 S HN 0.464 nan 8.310 nan 0.000 0.435 410 I N 2.124 122.648 120.570 -0.077 0.000 2.113 410 I HA -0.218 3.951 4.170 -0.002 0.000 0.242 410 I C 0.791 176.864 176.117 -0.073 0.000 1.064 410 I CA 1.185 62.435 61.300 -0.083 0.000 1.320 410 I CB -0.275 37.661 38.000 -0.107 0.000 1.028 410 I HN 0.344 nan 8.210 nan 0.000 0.406 411 N N -0.453 118.205 118.700 -0.071 0.000 2.328 411 N HA 0.154 4.893 4.740 -0.002 0.000 0.299 411 N C 0.502 175.983 175.510 -0.048 0.000 1.179 411 N CA -0.484 52.530 53.050 -0.060 0.000 0.793 411 N CB 1.912 40.361 38.487 -0.064 0.000 1.366 411 N HN -0.034 nan 8.380 nan 0.000 0.493 412 E N 0.906 121.083 120.200 -0.039 0.000 2.015 412 E HA -0.078 4.271 4.350 -0.002 0.000 0.191 412 E C -0.116 176.468 176.600 -0.026 0.000 0.991 412 E CA 1.345 57.729 56.400 -0.028 0.000 0.802 412 E CB 0.336 30.024 29.700 -0.021 0.000 0.759 412 E HN 0.401 nan 8.360 nan 0.000 0.447 413 R N 1.611 122.097 120.500 -0.024 0.000 2.505 413 R HA 0.338 4.677 4.340 -0.002 0.000 0.284 413 R C -2.413 173.870 176.300 -0.028 0.000 1.324 413 R CA -1.886 54.203 56.100 -0.017 0.000 1.432 413 R CB 0.806 31.107 30.300 0.001 0.000 1.107 413 R HN 0.237 nan 8.270 nan 0.000 0.587 414 P HA 0.062 nan 4.420 nan 0.000 0.272 414 P C -0.074 177.200 177.300 -0.044 0.000 1.230 414 P CA -0.285 62.780 63.100 -0.059 0.000 0.788 414 P CB 1.066 32.719 31.700 -0.077 0.000 0.949 415 V N 3.332 123.200 119.914 -0.076 0.000 2.334 415 V HA 0.224 4.344 4.120 -0.002 0.000 0.281 415 V C 0.206 176.266 176.094 -0.056 0.000 1.016 415 V CA -0.331 61.913 62.300 -0.092 0.000 0.832 415 V CB 0.760 32.432 31.823 -0.253 0.000 0.999 415 V HN 0.316 nan 8.190 nan 0.000 0.439 416 I N 6.425 127.084 120.570 0.149 0.000 2.382 416 I HA 0.485 4.654 4.170 -0.002 0.000 0.285 416 I C -0.758 175.740 176.117 0.634 0.000 1.007 416 I CA -0.130 61.346 61.300 0.294 0.000 1.142 416 I CB 1.200 39.364 38.000 0.273 0.000 1.289 416 I HN 0.277 nan 8.210 nan 0.000 0.453 417 F N 5.273 125.336 119.950 0.187 0.000 2.403 417 F HA 0.683 5.209 4.527 -0.002 0.000 0.355 417 F C 0.363 176.242 175.800 0.133 0.000 1.119 417 F CA -1.581 56.451 58.000 0.054 0.000 1.007 417 F CB 1.738 40.746 39.000 0.014 0.000 1.194 417 F HN 0.446 nan 8.300 nan 0.000 0.443 418 A N 5.736 128.619 122.820 0.105 0.000 2.511 418 A HA 0.602 4.921 4.320 -0.002 0.000 0.340 418 A C 0.157 177.711 177.584 -0.051 0.000 1.396 418 A CA -0.354 51.660 52.037 -0.040 0.000 0.887 418 A CB -0.185 18.841 19.000 0.043 0.000 1.145 418 A HN 0.797 nan 8.150 nan 0.000 0.497 419 L N 1.145 122.347 121.223 -0.035 0.000 2.628 419 L HA 0.140 4.479 4.340 -0.002 0.000 0.229 419 L C 0.643 177.511 176.870 -0.004 0.000 1.137 419 L CA -0.040 54.789 54.840 -0.017 0.000 0.909 419 L CB -0.129 41.947 42.059 0.028 0.000 1.137 419 L HN 0.469 nan 8.230 nan 0.000 0.470 420 S N 1.045 116.729 115.700 -0.027 0.000 2.562 420 S HA 0.232 4.701 4.470 -0.002 0.000 0.281 420 S C 0.121 174.710 174.600 -0.017 0.000 1.333 420 S CA -0.317 57.869 58.200 -0.023 0.000 1.052 420 S CB 0.528 63.697 63.200 -0.051 0.000 0.884 420 S HN 0.263 nan 8.310 nan 0.000 0.506 421 N N 2.275 120.960 118.700 -0.025 0.000 2.292 421 N HA 0.567 5.306 4.740 -0.002 0.000 0.303 421 N C -2.820 172.658 175.510 -0.054 0.000 1.140 421 N CA -1.621 51.401 53.050 -0.047 0.000 0.788 421 N CB 1.617 40.063 38.487 -0.069 0.000 1.361 421 N HN 0.245 nan 8.380 nan 0.000 0.489 422 P HA 0.310 nan 4.420 nan 0.000 0.297 422 P C 0.589 177.858 177.300 -0.053 0.000 1.307 422 P CA -0.199 62.852 63.100 -0.081 0.000 0.773 422 P CB 0.290 31.932 31.700 -0.097 0.000 1.265 423 T N -0.501 114.010 114.554 -0.072 0.000 2.714 423 T HA -0.277 4.072 4.350 -0.002 0.000 0.268 423 T C 1.729 176.448 174.700 0.032 0.000 1.036 423 T CA 2.310 64.389 62.100 -0.036 0.000 1.148 423 T CB -1.189 67.612 68.868 -0.111 0.000 0.856 423 T HN 0.502 nan 8.240 nan 0.000 0.462 424 A N 0.582 123.405 122.820 0.005 0.000 2.067 424 A HA -0.050 4.269 4.320 -0.002 0.000 0.219 424 A C 2.132 179.724 177.584 0.013 0.000 1.158 424 A CA 1.144 53.191 52.037 0.016 0.000 0.661 424 A CB -0.342 18.657 19.000 -0.001 0.000 0.801 424 A HN 0.407 nan 8.150 nan 0.000 0.452 425 Q N -0.714 119.086 119.800 -0.000 0.000 2.247 425 Q HA 0.479 4.818 4.340 -0.002 0.000 0.204 425 Q C 0.508 176.497 176.000 -0.017 0.000 0.872 425 Q CA 0.476 56.272 55.803 -0.013 0.000 0.951 425 Q CB 0.248 28.972 28.738 -0.024 0.000 1.099 425 Q HN 0.570 nan 8.270 nan 0.000 0.501 426 A N 0.381 123.213 122.820 0.019 0.000 2.462 426 A HA 0.071 4.390 4.320 -0.002 0.000 0.243 426 A C 0.766 178.333 177.584 -0.028 0.000 1.076 426 A CA -0.177 51.880 52.037 0.033 0.000 0.773 426 A CB 0.437 19.544 19.000 0.178 0.000 1.010 426 A HN 0.180 nan 8.150 nan 0.000 0.493 427 E N -0.200 119.909 120.200 -0.152 0.000 2.110 427 E HA -0.048 4.301 4.350 -0.002 0.000 0.193 427 E C 0.667 177.204 176.600 -0.105 0.000 0.988 427 E CA 1.779 57.982 56.400 -0.327 0.000 0.804 427 E CB -0.312 28.780 29.700 -1.013 0.000 0.745 427 E HN 0.949 nan 8.360 nan 0.000 0.458 428 C N -3.092 116.220 119.300 0.019 0.000 3.231 428 C HA 0.628 5.087 4.460 -0.002 0.000 0.343 428 C C -0.099 174.882 174.990 -0.015 0.000 1.349 428 C CA -0.663 58.383 59.018 0.048 0.000 1.209 428 C CB 0.948 28.758 27.740 0.116 0.000 1.475 428 C HN 0.256 nan 8.230 nan 0.000 0.460 429 T N -0.558 113.855 114.554 -0.234 0.000 2.927 429 T HA 0.660 5.009 4.350 -0.002 0.000 0.281 429 T C 1.157 175.275 174.700 -0.971 0.000 0.998 429 T CA 0.169 61.869 62.100 -0.668 0.000 1.019 429 T CB 1.489 70.070 68.868 -0.479 0.000 1.061 429 T HN 2.133 nan 8.240 nan 0.000 0.518 430 A N 0.096 122.144 122.820 -1.286 0.000 1.969 430 A HA -0.024 4.295 4.320 -0.002 0.000 0.218 430 A C 2.232 179.508 177.584 -0.513 0.000 1.169 430 A CA 1.701 53.065 52.037 -1.122 0.000 0.635 430 A CB -1.036 17.768 19.000 -0.328 0.000 0.810 430 A HN 1.037 nan 8.150 nan 0.000 0.445 431 E N 0.003 119.999 120.200 -0.340 0.000 2.072 431 E HA -0.218 4.131 4.350 -0.002 0.000 0.191 431 E C 1.844 178.343 176.600 -0.168 0.000 0.985 431 E CA 1.369 57.689 56.400 -0.134 0.000 0.801 431 E CB -0.118 29.531 29.700 -0.085 0.000 0.750 431 E HN 0.750 nan 8.360 nan 0.000 0.452 432 E N 0.476 120.524 120.200 -0.253 0.000 2.017 432 E HA -0.205 4.144 4.350 -0.002 0.000 0.193 432 E C 2.097 178.541 176.600 -0.259 0.000 0.997 432 E CA 1.053 57.331 56.400 -0.204 0.000 0.804 432 E CB -0.241 29.350 29.700 -0.181 0.000 0.757 432 E HN 0.355 nan 8.360 nan 0.000 0.448 433 A N 0.918 123.457 122.820 -0.468 0.000 1.859 433 A HA -0.256 4.063 4.320 -0.002 0.000 0.218 433 A C 2.064 179.392 177.584 -0.426 0.000 1.209 433 A CA 1.857 53.570 52.037 -0.540 0.000 0.639 433 A CB -1.312 17.039 19.000 -1.082 0.000 0.835 433 A HN 0.343 nan 8.150 nan 0.000 0.450 434 Y N 0.615 120.711 120.300 -0.341 0.000 2.114 434 Y HA -0.244 4.305 4.550 -0.002 0.000 0.284 434 Y C 3.296 179.077 175.900 -0.198 0.000 1.143 434 Y CA 2.007 59.933 58.100 -0.290 0.000 1.135 434 Y CB -0.862 37.446 38.460 -0.253 0.000 0.980 434 Y HN 0.567 nan 8.280 nan 0.000 0.499 435 T N -0.995 113.570 114.554 0.019 0.000 2.622 435 T HA -0.232 4.117 4.350 -0.002 0.000 0.266 435 T C 1.705 176.390 174.700 -0.026 0.000 1.047 435 T CA 1.531 63.633 62.100 0.005 0.000 1.159 435 T CB -0.887 67.979 68.868 -0.004 0.000 0.863 435 T HN 0.123 nan 8.240 nan 0.000 0.422 436 L N 2.442 123.631 121.223 -0.057 0.000 2.450 436 L HA 0.080 4.419 4.340 -0.002 0.000 0.224 436 L C 2.582 179.417 176.870 -0.059 0.000 1.149 436 L CA 1.869 56.675 54.840 -0.056 0.000 0.816 436 L CB -0.842 41.176 42.059 -0.068 0.000 0.932 436 L HN 0.779 nan 8.230 nan 0.000 0.449 437 T N -5.240 109.272 114.554 -0.070 0.000 3.132 437 T HA 0.145 4.494 4.350 -0.002 0.000 0.274 437 T C 0.414 175.083 174.700 -0.053 0.000 1.011 437 T CA -0.243 61.816 62.100 -0.068 0.000 0.899 437 T CB -0.066 68.748 68.868 -0.091 0.000 1.089 437 T HN 0.361 nan 8.240 nan 0.000 0.543 438 E N 0.865 121.044 120.200 -0.035 0.000 2.389 438 E HA -0.230 4.119 4.350 -0.002 0.000 0.243 438 E C 1.034 177.616 176.600 -0.030 0.000 1.154 438 E CA 0.451 56.847 56.400 -0.008 0.000 0.723 438 E CB -2.298 27.404 29.700 0.003 0.000 1.261 438 E HN 1.110 nan 8.360 nan 0.000 0.390 439 G N 0.274 108.995 108.800 -0.133 0.000 2.168 439 G HA2 -0.417 3.542 3.960 -0.002 0.000 0.257 439 G HA3 -0.417 3.542 3.960 -0.002 0.000 0.257 439 G C 0.763 175.474 174.900 -0.315 0.000 0.997 439 G CA 0.833 45.651 45.100 -0.470 0.000 0.708 439 G HN 0.431 nan 8.290 nan 0.000 0.520 440 R N -0.533 119.890 120.500 -0.129 0.000 2.300 440 R HA 0.248 4.587 4.340 -0.002 0.000 0.199 440 R C 2.045 178.318 176.300 -0.045 0.000 0.920 440 R CA 0.677 56.742 56.100 -0.058 0.000 1.046 440 R CB -0.219 30.062 30.300 -0.031 0.000 0.984 440 R HN 0.762 nan 8.270 nan 0.000 0.493 441 C N -0.400 118.860 119.300 -0.068 0.000 2.500 441 C HA 0.584 5.043 4.460 -0.002 0.000 0.367 441 C C -0.013 175.000 174.990 0.039 0.000 1.283 441 C CA -1.386 57.609 59.018 -0.039 0.000 2.456 441 C CB 0.097 27.778 27.740 -0.099 0.000 2.457 441 C HN 0.097 nan 8.230 nan 0.000 0.632 442 L N 2.041 123.317 121.223 0.089 0.000 2.316 442 L HA 0.537 4.876 4.340 -0.002 0.000 0.280 442 L C -0.343 176.697 176.870 0.284 0.000 1.006 442 L CA 0.091 55.045 54.840 0.190 0.000 0.836 442 L CB 0.706 42.856 42.059 0.152 0.000 1.221 442 L HN 0.777 nan 8.230 nan 0.000 0.418 443 F N 2.953 122.932 119.950 0.048 0.000 2.522 443 F HA 0.906 5.432 4.527 -0.002 0.000 0.324 443 F C -0.345 175.460 175.800 0.008 0.000 1.077 443 F CA -0.559 57.430 58.000 -0.018 0.000 0.944 443 F CB 1.615 40.339 39.000 -0.461 0.000 1.175 443 F HN 0.501 nan 8.300 nan 0.000 0.468 444 A N 2.979 125.084 122.820 -1.193 0.000 2.515 444 A HA 0.748 5.067 4.320 -0.002 0.000 0.298 444 A C -1.419 175.375 177.584 -1.317 0.000 1.059 444 A CA -0.350 51.034 52.037 -1.089 0.000 0.698 444 A CB 1.320 19.593 19.000 -1.210 0.000 1.289 444 A HN 0.971 nan 8.150 nan 0.000 0.404 445 S N 0.152 115.451 115.700 -0.667 0.000 2.599 445 S HA 0.707 5.176 4.470 -0.002 0.000 0.294 445 S C 0.844 175.379 174.600 -0.108 0.000 1.094 445 S CA -0.118 57.928 58.200 -0.257 0.000 0.931 445 S CB 1.618 64.989 63.200 0.285 0.000 1.093 445 S HN 1.546 nan 8.310 nan 0.000 0.488 446 G N 0.633 109.414 108.800 -0.032 0.000 2.426 446 G HA2 0.173 4.132 3.960 -0.002 0.000 0.214 446 G HA3 0.173 4.132 3.960 -0.002 0.000 0.214 446 G C 0.524 175.423 174.900 -0.001 0.000 1.156 446 G CA 0.194 45.285 45.100 -0.015 0.000 0.802 446 G HN 0.627 nan 8.290 nan 0.000 0.534 447 S N 0.496 116.180 115.700 -0.026 0.000 2.738 447 S HA 0.556 5.025 4.470 -0.002 0.000 0.284 447 S C -2.527 171.957 174.600 -0.194 0.000 1.146 447 S CA -1.000 57.127 58.200 -0.122 0.000 0.997 447 S CB 1.931 65.002 63.200 -0.214 0.000 1.081 447 S HN 0.045 nan 8.310 nan 0.000 0.553 448 P HA 0.455 nan 4.420 nan 0.000 0.290 448 P C -1.425 175.610 177.300 -0.441 0.000 1.276 448 P CA -0.145 62.831 63.100 -0.206 0.000 0.808 448 P CB 0.251 31.894 31.700 -0.094 0.000 0.966 449 F N 0.742 120.775 119.950 0.138 0.000 2.578 449 F HA 0.520 5.046 4.527 -0.001 0.000 0.311 449 F C 1.072 176.959 175.800 0.146 0.000 1.094 449 F CA -0.656 57.436 58.000 0.153 0.000 0.923 449 F CB 2.291 41.425 39.000 0.224 0.000 1.230 449 F HN 0.312 nan 8.300 nan 0.000 0.450 450 G N 1.876 110.876 108.800 0.334 0.000 2.562 450 G HA2 0.535 4.494 3.960 -0.002 0.000 0.275 450 G HA3 0.535 4.494 3.960 -0.002 0.000 0.275 450 G C -2.782 172.243 174.900 0.208 0.000 1.196 450 G CA -1.477 43.752 45.100 0.216 0.000 0.908 450 G HN 0.291 nan 8.290 nan 0.000 0.524 451 P HA 0.199 nan 4.420 nan 0.000 0.266 451 P C -0.464 176.883 177.300 0.078 0.000 1.195 451 P CA -0.223 62.936 63.100 0.098 0.000 0.768 451 P CB 0.893 32.623 31.700 0.049 0.000 0.838 452 V N 3.316 123.259 119.914 0.048 0.000 2.398 452 V HA 0.352 4.471 4.120 -0.002 0.000 0.286 452 V C 0.298 176.409 176.094 0.027 0.000 1.026 452 V CA -0.491 61.841 62.300 0.053 0.000 0.868 452 V CB 1.351 33.231 31.823 0.096 0.000 0.982 452 V HN 0.434 nan 8.190 nan 0.000 0.443 453 K N 5.484 125.901 120.400 0.027 0.000 2.367 453 K HA 0.572 4.891 4.320 -0.002 0.000 0.263 453 K C -0.728 175.896 176.600 0.039 0.000 1.000 453 K CA -0.595 55.695 56.287 0.005 0.000 0.891 453 K CB 0.930 33.423 32.500 -0.012 0.000 1.117 453 K HN 0.646 nan 8.250 nan 0.000 0.443 454 L N 2.666 123.932 121.223 0.070 0.000 2.464 454 L HA 0.083 4.422 4.340 -0.002 0.000 0.264 454 L C 1.868 178.765 176.870 0.044 0.000 1.199 454 L CA -0.350 54.541 54.840 0.085 0.000 0.818 454 L CB 0.507 42.656 42.059 0.151 0.000 1.102 454 L HN 0.726 nan 8.230 nan 0.000 0.473 455 T N 0.252 114.830 114.554 0.039 0.000 2.848 455 T HA -0.172 4.177 4.350 -0.002 0.000 0.269 455 T C 1.043 175.755 174.700 0.020 0.000 1.081 455 T CA 1.866 63.980 62.100 0.024 0.000 1.125 455 T CB -0.360 68.521 68.868 0.022 0.000 0.848 455 T HN 0.827 nan 8.240 nan 0.000 0.503 456 D N -0.860 119.557 120.400 0.028 0.000 2.358 456 D HA 0.276 4.915 4.640 -0.002 0.000 0.224 456 D C 1.355 177.657 176.300 0.004 0.000 1.123 456 D CA 0.670 54.682 54.000 0.020 0.000 0.833 456 D CB -0.591 40.228 40.800 0.032 0.000 0.946 456 D HN 0.375 nan 8.370 nan 0.000 0.505 457 G N 0.385 109.181 108.800 -0.006 0.000 2.267 457 G HA2 -0.365 3.594 3.960 -0.002 0.000 0.257 457 G HA3 -0.365 3.594 3.960 -0.002 0.000 0.257 457 G C 0.486 175.339 174.900 -0.078 0.000 0.998 457 G CA -0.001 45.079 45.100 -0.034 0.000 0.620 457 G HN 0.490 nan 8.290 nan 0.000 0.529 458 R N 0.002 120.450 120.500 -0.085 0.000 2.537 458 R HA 0.477 4.816 4.340 -0.002 0.000 0.280 458 R C -0.049 176.037 176.300 -0.357 0.000 1.058 458 R CA 0.213 56.167 56.100 -0.244 0.000 1.057 458 R CB 1.102 31.288 30.300 -0.189 0.000 0.973 458 R HN 0.134 nan 8.270 nan 0.000 0.438 459 V N 5.184 124.767 119.914 -0.551 0.000 2.444 459 V HA 0.381 4.500 4.120 -0.002 0.000 0.294 459 V C -0.918 174.759 176.094 -0.695 0.000 1.022 459 V CA -0.599 61.436 62.300 -0.443 0.000 0.850 459 V CB 1.088 32.772 31.823 -0.233 0.000 0.992 459 V HN 0.520 nan 8.190 nan 0.000 0.426 460 F N 1.899 121.683 119.950 -0.276 0.000 2.426 460 F HA 0.523 5.049 4.527 -0.002 0.000 0.348 460 F C 0.725 176.337 175.800 -0.314 0.000 1.124 460 F CA -0.560 57.184 58.000 -0.427 0.000 1.008 460 F CB 1.955 40.342 39.000 -1.021 0.000 1.139 460 F HN 0.322 nan 8.300 nan 0.000 0.452 461 T N 5.125 119.692 114.554 0.022 0.000 2.738 461 T HA 0.354 4.703 4.350 -0.002 0.000 0.298 461 T C -2.540 172.302 174.700 0.236 0.000 0.962 461 T CA -1.577 60.590 62.100 0.112 0.000 0.972 461 T CB 0.878 69.797 68.868 0.086 0.000 0.928 461 T HN 0.163 nan 8.240 nan 0.000 0.474 462 P HA 0.438 nan 4.420 nan 0.000 0.276 462 P C 0.251 177.754 177.300 0.339 0.000 1.252 462 P CA -0.328 63.069 63.100 0.495 0.000 0.802 462 P CB 0.670 32.796 31.700 0.710 0.000 1.035 463 G N -0.297 108.678 108.800 0.292 0.000 2.509 463 G HA2 0.481 4.440 3.960 -0.002 0.000 0.328 463 G HA3 0.481 4.440 3.960 -0.002 0.000 0.328 463 G C -1.420 173.584 174.900 0.172 0.000 1.194 463 G CA -0.535 44.731 45.100 0.277 0.000 0.967 463 G HN 0.489 nan 8.290 nan 0.000 0.488 464 Q N -0.167 119.696 119.800 0.106 0.000 2.363 464 Q HA 0.470 4.809 4.340 -0.002 0.000 0.265 464 Q C 0.049 175.862 176.000 -0.311 0.000 1.032 464 Q CA -0.725 55.060 55.803 -0.030 0.000 0.746 464 Q CB 1.234 30.000 28.738 0.048 0.000 1.237 464 Q HN 0.650 nan 8.270 nan 0.000 0.475 465 G N 4.079 112.676 108.800 -0.339 0.000 2.621 465 G HA2 0.126 4.085 3.960 -0.002 0.000 0.306 465 G HA3 0.126 4.085 3.960 -0.002 0.000 0.306 465 G C -0.437 174.372 174.900 -0.152 0.000 0.893 465 G CA -0.117 44.737 45.100 -0.411 0.000 1.486 465 G HN 0.524 nan 8.290 nan 0.000 0.477 466 N N 1.423 120.071 118.700 -0.088 0.000 2.310 466 N HA 0.044 4.784 4.740 -0.002 0.000 0.292 466 N C 0.700 176.276 175.510 0.110 0.000 1.049 466 N CA -0.592 52.495 53.050 0.063 0.000 0.849 466 N CB 1.569 40.100 38.487 0.073 0.000 1.532 466 N HN 0.421 nan 8.380 nan 0.000 0.479 467 N N 1.268 120.098 118.700 0.217 0.000 2.651 467 N HA -0.131 4.608 4.740 -0.002 0.000 0.193 467 N C 1.373 176.977 175.510 0.157 0.000 1.149 467 N CA 0.373 53.599 53.050 0.294 0.000 0.933 467 N CB 0.013 38.772 38.487 0.453 0.000 0.974 467 N HN 0.267 nan 8.380 nan 0.000 0.448 468 V N -0.635 119.233 119.914 -0.076 0.000 2.867 468 V HA -0.172 3.947 4.120 -0.002 0.000 0.260 468 V C 0.935 176.647 176.094 -0.636 0.000 1.099 468 V CA 1.312 63.185 62.300 -0.710 0.000 1.122 468 V CB -0.728 30.660 31.823 -0.724 0.000 0.708 468 V HN 0.385 nan 8.190 nan 0.000 0.490 469 Y N -1.336 118.772 120.300 -0.319 0.000 2.546 469 Y HA 0.113 4.663 4.550 -0.001 0.000 0.287 469 Y C 1.962 177.752 175.900 -0.184 0.000 1.158 469 Y CA 0.512 58.469 58.100 -0.238 0.000 1.307 469 Y CB 0.561 38.910 38.460 -0.186 0.000 1.036 469 Y HN 0.241 nan 8.280 nan 0.000 0.532 470 I N -1.872 118.681 120.570 -0.029 0.000 3.570 470 I HA -0.103 4.066 4.170 -0.002 0.000 0.270 470 I C 1.987 178.108 176.117 0.006 0.000 1.162 470 I CA 0.552 61.866 61.300 0.023 0.000 1.413 470 I CB -1.229 36.858 38.000 0.145 0.000 1.437 470 I HN 0.138 nan 8.210 nan 0.000 0.457 471 F N 2.257 122.229 119.950 0.037 0.000 2.161 471 F HA -0.003 4.523 4.527 -0.002 0.000 0.300 471 F C -0.693 175.001 175.800 -0.177 0.000 1.089 471 F CA 0.882 58.896 58.000 0.024 0.000 1.282 471 F CB -2.826 36.320 39.000 0.243 0.000 1.010 471 F HN 0.068 nan 8.300 nan 0.000 0.485 472 P HA -0.025 nan 4.420 nan 0.000 0.216 472 P C 2.017 179.154 177.300 -0.273 0.000 1.153 472 P CA 2.189 65.050 63.100 -0.398 0.000 0.848 472 P CB -0.412 31.050 31.700 -0.397 0.000 0.787 473 G N -0.562 108.123 108.800 -0.191 0.000 2.421 473 G HA2 -0.150 3.809 3.960 -0.002 0.000 0.217 473 G HA3 -0.150 3.809 3.960 -0.002 0.000 0.217 473 G C 1.569 176.401 174.900 -0.114 0.000 1.143 473 G CA 0.427 45.451 45.100 -0.127 0.000 0.784 473 G HN 0.147 nan 8.290 nan 0.000 0.541 474 V N 1.524 121.357 119.914 -0.134 0.000 2.323 474 V HA -0.063 4.056 4.120 -0.002 0.000 0.244 474 V C 3.316 179.345 176.094 -0.108 0.000 1.041 474 V CA 1.836 64.036 62.300 -0.166 0.000 1.025 474 V CB -0.833 30.808 31.823 -0.303 0.000 0.656 474 V HN 0.438 nan 8.190 nan 0.000 0.451 475 A N 0.144 122.910 122.820 -0.090 0.000 1.892 475 A HA -0.266 4.053 4.320 -0.002 0.000 0.218 475 A C 2.196 179.768 177.584 -0.021 0.000 1.188 475 A CA 2.403 54.425 52.037 -0.025 0.000 0.631 475 A CB -0.716 18.147 19.000 -0.229 0.000 0.822 475 A HN 0.458 nan 8.150 nan 0.000 0.447 476 L N -0.307 120.870 121.223 -0.078 0.000 2.012 476 L HA -0.110 4.229 4.340 -0.002 0.000 0.210 476 L C 2.691 179.570 176.870 0.016 0.000 1.073 476 L CA 2.390 57.211 54.840 -0.032 0.000 0.748 476 L CB -0.925 41.101 42.059 -0.056 0.000 0.891 476 L HN 0.368 nan 8.230 nan 0.000 0.431 477 A N -1.099 121.729 122.820 0.013 0.000 1.858 477 A HA -0.149 4.170 4.320 -0.002 0.000 0.216 477 A C 2.245 179.883 177.584 0.091 0.000 1.190 477 A CA 2.150 54.224 52.037 0.061 0.000 0.617 477 A CB -1.201 17.820 19.000 0.034 0.000 0.827 477 A HN 0.313 nan 8.150 nan 0.000 0.443 478 V N 0.464 120.416 119.914 0.064 0.000 2.219 478 V HA -0.337 3.782 4.120 -0.002 0.000 0.248 478 V C 2.441 178.603 176.094 0.114 0.000 1.053 478 V CA 2.265 64.619 62.300 0.090 0.000 1.009 478 V CB -0.879 31.000 31.823 0.093 0.000 0.636 478 V HN 0.592 nan 8.190 nan 0.000 0.445 479 I N -0.377 120.258 120.570 0.109 0.000 2.091 479 I HA -0.357 3.812 4.170 -0.002 0.000 0.240 479 I C 2.409 178.602 176.117 0.126 0.000 1.046 479 I CA 2.000 63.367 61.300 0.111 0.000 1.306 479 I CB -0.484 37.573 38.000 0.095 0.000 1.018 479 I HN 0.275 nan 8.210 nan 0.000 0.404 480 L N -0.394 120.906 121.223 0.129 0.000 2.187 480 L HA -0.253 4.086 4.340 -0.002 0.000 0.213 480 L C 2.380 179.430 176.870 0.300 0.000 1.100 480 L CA 0.981 55.929 54.840 0.179 0.000 0.765 480 L CB -0.460 41.686 42.059 0.145 0.000 0.904 480 L HN 0.457 nan 8.230 nan 0.000 0.437 481 C N -0.586 118.861 119.300 0.244 0.000 2.594 481 C HA 0.093 4.552 4.460 -0.002 0.000 0.265 481 C C 1.198 176.265 174.990 0.129 0.000 1.351 481 C CA -0.175 58.959 59.018 0.192 0.000 1.744 481 C CB -1.524 26.285 27.740 0.116 0.000 1.890 481 C HN 0.637 nan 8.230 nan 0.000 0.551 482 N N 0.361 119.160 118.700 0.165 0.000 2.740 482 N HA -0.143 4.596 4.740 -0.002 0.000 0.248 482 N C -0.259 175.383 175.510 0.221 0.000 1.062 482 N CA 0.161 53.318 53.050 0.178 0.000 0.704 482 N CB -0.788 37.823 38.487 0.207 0.000 0.968 482 N HN 0.447 nan 8.380 nan 0.000 0.547 483 T N -0.439 114.223 114.554 0.180 0.000 2.856 483 T HA 0.130 4.479 4.350 -0.002 0.000 0.306 483 T C 1.540 176.322 174.700 0.137 0.000 1.062 483 T CA 0.232 62.458 62.100 0.210 0.000 1.083 483 T CB 1.028 69.984 68.868 0.147 0.000 0.984 483 T HN 0.242 nan 8.240 nan 0.000 0.542 484 R N -0.316 120.247 120.500 0.105 0.000 2.342 484 R HA 0.202 4.541 4.340 -0.002 0.000 0.204 484 R C -0.103 175.916 176.300 -0.468 0.000 0.882 484 R CA 0.159 56.149 56.100 -0.183 0.000 1.041 484 R CB 0.486 30.640 30.300 -0.244 0.000 1.188 484 R HN 0.635 nan 8.270 nan 0.000 0.598 485 H N -0.953 118.218 119.070 0.168 0.000 2.961 485 H HA 0.424 4.979 4.556 -0.002 0.000 0.371 485 H C -1.203 174.240 175.328 0.192 0.000 1.190 485 H CA -0.666 55.490 56.048 0.179 0.000 1.138 485 H CB 2.203 32.056 29.762 0.151 0.000 1.816 485 H HN -0.127 nan 8.280 nan 0.000 0.551 486 I N 2.198 122.977 120.570 0.348 0.000 2.355 486 I HA 0.279 4.448 4.170 -0.002 0.000 0.288 486 I C 0.032 176.353 176.117 0.340 0.000 0.999 486 I CA -0.578 60.899 61.300 0.294 0.000 1.163 486 I CB 1.302 39.481 38.000 0.298 0.000 1.316 486 I HN 0.573 nan 8.210 nan 0.000 0.454 487 S N 2.222 118.099 115.700 0.295 0.000 2.652 487 S HA 0.283 4.752 4.470 -0.002 0.000 0.270 487 S C 0.404 175.247 174.600 0.405 0.000 1.243 487 S CA -0.661 57.718 58.200 0.298 0.000 0.999 487 S CB 1.633 64.981 63.200 0.248 0.000 0.973 487 S HN 0.551 nan 8.310 nan 0.000 0.544 488 D N 0.912 121.516 120.400 0.340 0.000 2.312 488 D HA 0.005 4.644 4.640 -0.002 0.000 0.211 488 D C 1.671 178.188 176.300 0.362 0.000 0.964 488 D CA 1.137 55.356 54.000 0.365 0.000 0.877 488 D CB -0.268 40.626 40.800 0.157 0.000 0.924 488 D HN 0.620 nan 8.370 nan 0.000 0.515 489 S N -0.611 115.247 115.700 0.263 0.000 2.561 489 S HA -0.015 4.454 4.470 -0.002 0.000 0.225 489 S C 1.945 176.535 174.600 -0.018 0.000 0.977 489 S CA -0.001 58.303 58.200 0.174 0.000 0.926 489 S CB 0.162 63.524 63.200 0.269 0.000 0.769 489 S HN 0.082 nan 8.310 nan 0.000 0.533 490 V N 0.763 120.691 119.914 0.023 0.000 2.649 490 V HA 0.017 4.136 4.120 -0.002 0.000 0.248 490 V C 1.682 177.553 176.094 -0.372 0.000 1.054 490 V CA 1.273 63.408 62.300 -0.276 0.000 1.073 490 V CB -0.740 30.931 31.823 -0.254 0.000 0.699 490 V HN 0.452 nan 8.190 nan 0.000 0.463 491 F N -0.998 118.888 119.950 -0.107 0.000 2.293 491 F HA 0.006 4.532 4.527 -0.002 0.000 0.297 491 F C 2.130 177.884 175.800 -0.078 0.000 1.089 491 F CA 0.891 58.840 58.000 -0.085 0.000 1.377 491 F CB -0.489 38.485 39.000 -0.043 0.000 1.051 491 F HN 0.014 nan 8.300 nan 0.000 0.511 492 L N -0.043 121.243 121.223 0.105 0.000 2.083 492 L HA -0.182 4.157 4.340 -0.002 0.000 0.209 492 L C 2.517 179.352 176.870 -0.059 0.000 1.083 492 L CA 1.514 56.376 54.840 0.036 0.000 0.752 492 L CB -0.372 41.707 42.059 0.033 0.000 0.899 492 L HN 0.147 nan 8.230 nan 0.000 0.433 493 E N -0.181 119.897 120.200 -0.204 0.000 2.046 493 E HA -0.146 4.203 4.350 -0.002 0.000 0.190 493 E C 2.167 178.675 176.600 -0.154 0.000 0.982 493 E CA 1.222 57.463 56.400 -0.265 0.000 0.800 493 E CB -0.028 29.316 29.700 -0.593 0.000 0.756 493 E HN 0.439 nan 8.360 nan 0.000 0.449 494 A N 1.502 124.231 122.820 -0.152 0.000 1.883 494 A HA -0.165 4.154 4.320 -0.002 0.000 0.217 494 A C 2.425 179.997 177.584 -0.020 0.000 1.186 494 A CA 2.366 54.348 52.037 -0.092 0.000 0.624 494 A CB -0.721 18.211 19.000 -0.115 0.000 0.822 494 A HN 0.278 nan 8.150 nan 0.000 0.444 495 A N -0.461 122.370 122.820 0.018 0.000 1.978 495 A HA -0.179 4.140 4.320 -0.002 0.000 0.220 495 A C 2.099 179.697 177.584 0.023 0.000 1.170 495 A CA 1.873 53.941 52.037 0.052 0.000 0.636 495 A CB -0.382 18.666 19.000 0.080 0.000 0.810 495 A HN 0.596 nan 8.150 nan 0.000 0.448 496 K N -0.591 119.807 120.400 -0.003 0.000 2.116 496 K HA 0.120 4.439 4.320 -0.002 0.000 0.203 496 K C 2.314 178.908 176.600 -0.010 0.000 1.052 496 K CA 0.833 57.115 56.287 -0.007 0.000 0.952 496 K CB -0.233 32.258 32.500 -0.016 0.000 0.729 496 K HN 0.403 nan 8.250 nan 0.000 0.446 497 A N 1.641 124.450 122.820 -0.019 0.000 1.933 497 A HA -0.146 4.173 4.320 -0.002 0.000 0.218 497 A C 2.116 179.696 177.584 -0.006 0.000 1.175 497 A CA 1.139 53.168 52.037 -0.014 0.000 0.628 497 A CB -0.447 18.539 19.000 -0.024 0.000 0.814 497 A HN 0.245 nan 8.150 nan 0.000 0.444 498 L N -1.039 120.183 121.223 -0.001 0.000 1.973 498 L HA -0.067 4.272 4.340 -0.002 0.000 0.208 498 L C 2.451 179.313 176.870 -0.013 0.000 1.073 498 L CA 2.857 57.698 54.840 0.002 0.000 0.746 498 L CB -1.180 40.891 42.059 0.020 0.000 0.891 498 L HN 0.291 nan 8.230 nan 0.000 0.433 499 T N -1.309 113.236 114.554 -0.016 0.000 2.778 499 T HA -0.202 4.147 4.350 -0.002 0.000 0.269 499 T C 2.074 176.754 174.700 -0.032 0.000 1.050 499 T CA 1.603 63.676 62.100 -0.044 0.000 1.137 499 T CB -0.471 68.372 68.868 -0.043 0.000 0.860 499 T HN 0.686 nan 8.240 nan 0.000 0.468 500 S N 0.335 116.025 115.700 -0.016 0.000 2.507 500 S HA -0.039 4.430 4.470 -0.002 0.000 0.235 500 S C 1.736 176.331 174.600 -0.008 0.000 0.988 500 S CA 0.701 58.895 58.200 -0.010 0.000 0.944 500 S CB -0.337 62.861 63.200 -0.004 0.000 0.762 500 S HN 0.680 nan 8.310 nan 0.000 0.526 501 Q N 0.054 119.848 119.800 -0.010 0.000 2.360 501 Q HA 0.339 4.678 4.340 -0.002 0.000 0.202 501 Q C 0.221 176.218 176.000 -0.005 0.000 0.915 501 Q CA -0.143 55.658 55.803 -0.003 0.000 0.943 501 Q CB 0.177 28.916 28.738 0.003 0.000 1.064 501 Q HN 0.530 nan 8.270 nan 0.000 0.511 502 L N 2.531 123.744 121.223 -0.017 0.000 2.397 502 L HA 0.120 4.459 4.340 -0.002 0.000 0.271 502 L C 0.347 177.213 176.870 -0.007 0.000 1.148 502 L CA 0.019 54.849 54.840 -0.018 0.000 0.825 502 L CB 0.982 43.015 42.059 -0.043 0.000 1.117 502 L HN 0.089 nan 8.230 nan 0.000 0.456 503 T N -1.300 113.255 114.554 0.001 0.000 2.859 503 T HA 0.202 4.551 4.350 -0.002 0.000 0.281 503 T C 0.694 175.398 174.700 0.008 0.000 1.005 503 T CA -0.955 61.148 62.100 0.005 0.000 1.025 503 T CB 1.399 70.272 68.868 0.009 0.000 0.977 503 T HN 0.552 nan 8.240 nan 0.000 0.458 504 D N 1.899 122.304 120.400 0.008 0.000 2.172 504 D HA -0.149 4.490 4.640 -0.002 0.000 0.196 504 D C 1.642 177.951 176.300 0.015 0.000 0.999 504 D CA 1.416 55.422 54.000 0.011 0.000 0.856 504 D CB 0.031 40.837 40.800 0.010 0.000 0.934 504 D HN 0.693 nan 8.370 nan 0.000 0.453 505 E N 1.152 121.359 120.200 0.013 0.000 2.077 505 E HA -0.158 4.191 4.350 -0.002 0.000 0.193 505 E C 2.048 178.659 176.600 0.019 0.000 0.989 505 E CA 0.935 57.342 56.400 0.012 0.000 0.800 505 E CB -0.465 29.240 29.700 0.009 0.000 0.746 505 E HN 0.512 nan 8.360 nan 0.000 0.452 506 E N 0.198 120.412 120.200 0.023 0.000 2.152 506 E HA -0.030 4.319 4.350 -0.002 0.000 0.192 506 E C 2.112 178.738 176.600 0.043 0.000 0.983 506 E CA 0.264 56.685 56.400 0.035 0.000 0.818 506 E CB -0.097 29.625 29.700 0.037 0.000 0.758 506 E HN 0.130 nan 8.360 nan 0.000 0.467 507 L N 0.667 121.909 121.223 0.033 0.000 2.046 507 L HA -0.155 4.184 4.340 -0.002 0.000 0.208 507 L C 2.393 179.298 176.870 0.059 0.000 1.077 507 L CA 1.048 55.911 54.840 0.038 0.000 0.747 507 L CB -0.204 41.869 42.059 0.022 0.000 0.896 507 L HN 0.152 nan 8.230 nan 0.000 0.432 508 A N -0.822 122.025 122.820 0.046 0.000 2.067 508 A HA -0.193 4.126 4.320 -0.002 0.000 0.219 508 A C 2.012 179.625 177.584 0.049 0.000 1.158 508 A CA 1.184 53.248 52.037 0.046 0.000 0.661 508 A CB -0.300 18.714 19.000 0.023 0.000 0.801 508 A HN 0.619 nan 8.150 nan 0.000 0.452 509 Q N -1.577 118.251 119.800 0.047 0.000 2.425 509 Q HA 0.274 4.613 4.340 -0.002 0.000 0.204 509 Q C 1.023 177.091 176.000 0.113 0.000 0.933 509 Q CA 0.525 56.347 55.803 0.031 0.000 0.939 509 Q CB 0.146 28.895 28.738 0.019 0.000 1.044 509 Q HN 0.881 nan 8.270 nan 0.000 0.513 510 G N 1.822 110.722 108.800 0.167 0.000 2.143 510 G HA2 -0.208 3.751 3.960 -0.002 0.000 0.175 510 G HA3 -0.208 3.751 3.960 -0.002 0.000 0.175 510 G C -0.332 174.711 174.900 0.238 0.000 1.004 510 G CA -0.548 44.707 45.100 0.258 0.000 0.671 510 G HN 0.249 nan 8.290 nan 0.000 0.512 511 R N -0.105 120.490 120.500 0.158 0.000 2.346 511 R HA 0.686 5.025 4.340 -0.002 0.000 0.311 511 R C 0.870 177.198 176.300 0.046 0.000 0.983 511 R CA -0.797 55.385 56.100 0.136 0.000 0.880 511 R CB 1.062 31.439 30.300 0.128 0.000 1.100 511 R HN 0.143 nan 8.270 nan 0.000 0.453 512 L N 2.230 123.431 121.223 -0.036 0.000 2.700 512 L HA 0.326 4.665 4.340 -0.002 0.000 0.234 512 L C -0.600 175.902 176.870 -0.613 0.000 1.156 512 L CA -0.019 54.648 54.840 -0.289 0.000 0.946 512 L CB -0.179 41.664 42.059 -0.360 0.000 1.216 512 L HN 0.583 nan 8.230 nan 0.000 0.493 513 Y N -0.888 119.359 120.300 -0.090 0.000 2.513 513 Y HA 0.426 4.975 4.550 -0.002 0.000 0.340 513 Y C -2.230 173.575 175.900 -0.158 0.000 1.055 513 Y CA -2.507 55.453 58.100 -0.234 0.000 1.020 513 Y CB 1.564 39.774 38.460 -0.417 0.000 1.301 513 Y HN -0.192 nan 8.280 nan 0.000 0.453 514 P HA 0.001 nan 4.420 nan 0.000 0.271 514 P C -2.661 174.722 177.300 0.137 0.000 1.233 514 P CA -0.930 62.199 63.100 0.049 0.000 0.795 514 P CB -0.248 31.480 31.700 0.046 0.000 0.936 515 P HA 0.071 nan 4.420 nan 0.000 0.275 515 P C 0.923 178.333 177.300 0.184 0.000 1.228 515 P CA -0.354 62.835 63.100 0.149 0.000 0.786 515 P CB 0.265 32.019 31.700 0.090 0.000 0.927 516 L N 3.318 124.637 121.223 0.159 0.000 2.046 516 L HA -0.160 4.179 4.340 -0.002 0.000 0.208 516 L C 2.178 179.050 176.870 0.004 0.000 1.077 516 L CA 2.162 57.035 54.840 0.056 0.000 0.747 516 L CB -2.047 40.016 42.059 0.006 0.000 0.896 516 L HN 0.469 nan 8.230 nan 0.000 0.432 517 A N -0.545 122.288 122.820 0.023 0.000 2.032 517 A HA -0.220 4.099 4.320 -0.002 0.000 0.221 517 A C 1.796 179.382 177.584 0.003 0.000 1.165 517 A CA 1.912 53.952 52.037 0.005 0.000 0.645 517 A CB -0.709 18.299 19.000 0.013 0.000 0.807 517 A HN 0.742 nan 8.150 nan 0.000 0.453 518 N N -0.913 117.803 118.700 0.027 0.000 2.230 518 N HA 0.095 4.834 4.740 -0.002 0.000 0.202 518 N C 1.226 176.749 175.510 0.021 0.000 1.119 518 N CA 0.250 53.314 53.050 0.024 0.000 0.851 518 N CB 0.135 38.647 38.487 0.040 0.000 0.990 518 N HN 0.518 nan 8.380 nan 0.000 0.497 519 I N 1.791 122.361 120.570 -0.000 0.000 2.367 519 I HA -0.380 3.789 4.170 -0.002 0.000 0.256 519 I C 1.998 178.082 176.117 -0.056 0.000 1.132 519 I CA 1.672 62.946 61.300 -0.045 0.000 1.397 519 I CB 0.265 38.145 38.000 -0.200 0.000 1.074 519 I HN 0.072 nan 8.210 nan 0.000 0.435 520 Q N 0.315 120.085 119.800 -0.049 0.000 2.046 520 Q HA -0.241 4.098 4.340 -0.002 0.000 0.200 520 Q C 2.139 178.121 176.000 -0.031 0.000 0.975 520 Q CA 2.047 57.822 55.803 -0.046 0.000 0.836 520 Q CB -0.363 28.352 28.738 -0.039 0.000 0.896 520 Q HN 0.720 nan 8.270 nan 0.000 0.428 521 E N 0.403 120.594 120.200 -0.016 0.000 2.152 521 E HA -0.120 4.229 4.350 -0.002 0.000 0.192 521 E C 1.811 178.410 176.600 -0.001 0.000 0.983 521 E CA 1.328 57.722 56.400 -0.010 0.000 0.818 521 E CB -0.050 29.647 29.700 -0.005 0.000 0.758 521 E HN 0.212 nan 8.360 nan 0.000 0.467 522 V N 1.569 121.492 119.914 0.015 0.000 2.255 522 V HA -0.275 3.844 4.120 -0.002 0.000 0.247 522 V C 2.559 178.660 176.094 0.011 0.000 1.051 522 V CA 1.955 64.275 62.300 0.032 0.000 1.018 522 V CB -0.973 30.905 31.823 0.091 0.000 0.641 522 V HN 0.231 nan 8.190 nan 0.000 0.445 523 S N 0.335 116.029 115.700 -0.010 0.000 2.359 523 S HA -0.194 4.275 4.470 -0.002 0.000 0.223 523 S C 1.905 176.481 174.600 -0.041 0.000 1.039 523 S CA 2.025 60.198 58.200 -0.046 0.000 1.042 523 S CB -0.456 62.691 63.200 -0.088 0.000 0.915 523 S HN 0.423 nan 8.310 nan 0.000 0.439 524 I N 2.656 123.206 120.570 -0.033 0.000 2.179 524 I HA -0.134 4.035 4.170 -0.002 0.000 0.242 524 I C 2.072 178.181 176.117 -0.014 0.000 1.088 524 I CA 1.055 62.340 61.300 -0.026 0.000 1.357 524 I CB -1.073 36.912 38.000 -0.024 0.000 1.051 524 I HN 0.194 nan 8.210 nan 0.000 0.409 525 N N 0.488 119.182 118.700 -0.008 0.000 2.149 525 N HA -0.138 4.601 4.740 -0.002 0.000 0.188 525 N C 1.950 177.458 175.510 -0.003 0.000 1.019 525 N CA 1.352 54.401 53.050 -0.001 0.000 0.857 525 N CB -0.244 38.244 38.487 0.002 0.000 0.997 525 N HN 0.373 nan 8.380 nan 0.000 0.426 526 I N 0.422 120.986 120.570 -0.010 0.000 2.353 526 I HA -0.132 4.037 4.170 -0.002 0.000 0.248 526 I C 2.196 178.299 176.117 -0.023 0.000 1.119 526 I CA 0.600 61.890 61.300 -0.018 0.000 1.417 526 I CB -0.237 37.749 38.000 -0.024 0.000 1.078 526 I HN 0.029 nan 8.210 nan 0.000 0.421 527 A N 1.420 124.226 122.820 -0.022 0.000 1.969 527 A HA -0.119 4.200 4.320 -0.002 0.000 0.218 527 A C 2.250 179.847 177.584 0.022 0.000 1.169 527 A CA 1.187 53.217 52.037 -0.012 0.000 0.635 527 A CB -0.636 18.352 19.000 -0.020 0.000 0.810 527 A HN 0.405 nan 8.150 nan 0.000 0.445 528 I N -0.852 119.731 120.570 0.022 0.000 2.394 528 I HA -0.198 3.971 4.170 -0.002 0.000 0.251 528 I C 2.124 178.268 176.117 0.045 0.000 1.136 528 I CA 1.101 62.426 61.300 0.041 0.000 1.425 528 I CB -0.612 37.405 38.000 0.028 0.000 1.079 528 I HN 0.257 nan 8.210 nan 0.000 0.425 529 K N 1.134 121.551 120.400 0.029 0.000 2.031 529 K HA -0.026 4.293 4.320 -0.002 0.000 0.205 529 K C 2.259 178.896 176.600 0.061 0.000 1.049 529 K CA 0.914 57.222 56.287 0.035 0.000 0.939 529 K CB -0.383 32.122 32.500 0.009 0.000 0.717 529 K HN 0.178 nan 8.250 nan 0.000 0.438 530 V N 1.846 121.779 119.914 0.032 0.000 2.407 530 V HA -0.218 3.901 4.120 -0.002 0.000 0.248 530 V C 2.678 178.858 176.094 0.143 0.000 1.055 530 V CA 2.349 64.677 62.300 0.047 0.000 1.049 530 V CB -0.879 30.922 31.823 -0.036 0.000 0.662 530 V HN 0.544 nan 8.190 nan 0.000 0.455 531 T N -1.814 112.822 114.554 0.137 0.000 3.072 531 T HA -0.115 4.234 4.350 -0.002 0.000 0.266 531 T C 1.481 176.319 174.700 0.231 0.000 1.127 531 T CA 1.432 63.656 62.100 0.207 0.000 1.107 531 T CB -0.226 68.783 68.868 0.234 0.000 0.910 531 T HN 0.656 nan 8.240 nan 0.000 0.513 532 E N -0.806 119.493 120.200 0.164 0.000 2.190 532 E HA 0.028 4.377 4.350 -0.002 0.000 0.191 532 E C 1.608 178.307 176.600 0.165 0.000 0.978 532 E CA 0.554 57.029 56.400 0.124 0.000 0.839 532 E CB -0.168 29.578 29.700 0.076 0.000 0.787 532 E HN 0.699 nan 8.360 nan 0.000 0.473 533 Y N 1.740 122.071 120.300 0.051 0.000 2.220 533 Y HA -0.126 4.423 4.550 -0.002 0.000 0.291 533 Y C 1.954 177.877 175.900 0.039 0.000 1.129 533 Y CA 1.129 59.251 58.100 0.036 0.000 1.161 533 Y CB -0.106 38.365 38.460 0.019 0.000 0.997 533 Y HN -0.098 nan 8.280 nan 0.000 0.522 534 L N -1.030 120.294 121.223 0.167 0.000 1.970 534 L HA -0.292 4.048 4.340 -0.002 0.000 0.212 534 L C 2.250 179.066 176.870 -0.090 0.000 1.071 534 L CA 1.912 56.764 54.840 0.021 0.000 0.751 534 L CB -0.957 41.146 42.059 0.072 0.000 0.889 534 L HN 0.225 nan 8.230 nan 0.000 0.432 535 Y N -0.310 119.935 120.300 -0.092 0.000 2.207 535 Y HA -0.279 4.270 4.550 -0.002 0.000 0.287 535 Y C 2.529 178.342 175.900 -0.146 0.000 1.156 535 Y CA 1.404 59.426 58.100 -0.129 0.000 1.182 535 Y CB -0.344 38.056 38.460 -0.101 0.000 0.979 535 Y HN 0.181 nan 8.280 nan 0.000 0.521 536 A N -0.381 122.451 122.820 0.021 0.000 2.119 536 A HA -0.094 4.226 4.320 -0.002 0.000 0.217 536 A C 1.211 178.706 177.584 -0.149 0.000 1.153 536 A CA 1.373 53.377 52.037 -0.054 0.000 0.692 536 A CB -0.322 18.652 19.000 -0.042 0.000 0.799 536 A HN 0.426 nan 8.150 nan 0.000 0.458 537 N N 0.103 118.656 118.700 -0.245 0.000 2.234 537 N HA 0.123 4.862 4.740 -0.002 0.000 0.227 537 N C -0.532 174.858 175.510 -0.200 0.000 1.151 537 N CA -0.095 52.793 53.050 -0.270 0.000 0.865 537 N CB 0.398 38.598 38.487 -0.478 0.000 1.066 537 N HN 0.144 nan 8.380 nan 0.000 0.515 541 F N 1.162 120.976 119.950 -0.227 0.000 2.682 541 F HA 0.289 4.815 4.527 -0.002 0.000 0.308 541 F C 1.375 177.186 175.800 0.018 0.000 1.093 541 F CA -0.216 57.728 58.000 -0.093 0.000 1.244 541 F CB 0.518 39.502 39.000 -0.026 0.000 1.052 541 F HN 0.598 nan 8.300 nan 0.000 0.573 542 R N 1.943 122.501 120.500 0.096 0.000 2.623 542 R HA 0.067 4.406 4.340 -0.002 0.000 0.271 542 R C -1.227 175.248 176.300 0.292 0.000 1.043 542 R CA 0.310 56.545 56.100 0.225 0.000 1.083 542 R CB 0.306 30.767 30.300 0.267 0.000 0.974 542 R HN 0.335 nan 8.270 nan 0.000 0.436 543 Y N 2.275 122.657 120.300 0.136 0.000 2.470 543 Y HA 0.573 5.122 4.550 -0.002 0.000 0.341 543 Y C -2.651 173.305 175.900 0.094 0.000 1.021 543 Y CA -2.240 55.926 58.100 0.110 0.000 1.025 543 Y CB 1.016 39.530 38.460 0.090 0.000 1.266 543 Y HN 0.528 nan 8.280 nan 0.000 0.448 544 P HA 0.216 nan 4.420 nan 0.000 0.277 544 P C -1.205 176.143 177.300 0.080 0.000 1.271 544 P CA -0.649 62.535 63.100 0.139 0.000 0.795 544 P CB 0.737 32.482 31.700 0.075 0.000 1.101 545 E N 1.276 121.519 120.200 0.072 0.000 2.289 545 E HA 0.189 4.539 4.350 -0.002 0.000 0.278 545 E C -1.958 174.439 176.600 -0.338 0.000 1.032 545 E CA -1.910 54.426 56.400 -0.107 0.000 0.854 545 E CB 0.184 29.883 29.700 -0.001 0.000 1.046 545 E HN 0.256 nan 8.360 nan 0.000 0.409 546 P HA 0.037 nan 4.420 nan 0.000 0.275 546 P C -0.006 177.090 177.300 -0.340 0.000 1.227 546 P CA -0.118 62.695 63.100 -0.479 0.000 0.781 546 P CB 1.402 32.652 31.700 -0.750 0.000 0.906 547 E N 0.941 121.027 120.200 -0.189 0.000 2.033 547 E HA -0.098 4.251 4.350 -0.002 0.000 0.189 547 E C 0.102 176.630 176.600 -0.119 0.000 0.979 547 E CA 1.161 57.480 56.400 -0.135 0.000 0.802 547 E CB -0.089 29.563 29.700 -0.079 0.000 0.763 547 E HN 0.491 nan 8.360 nan 0.000 0.449 548 D N 0.764 121.114 120.400 -0.083 0.000 2.479 548 D HA 0.047 4.686 4.640 -0.002 0.000 0.218 548 D C 0.483 176.764 176.300 -0.031 0.000 1.131 548 D CA -0.170 53.802 54.000 -0.046 0.000 0.916 548 D CB 0.671 41.463 40.800 -0.014 0.000 1.022 548 D HN -0.251 nan 8.370 nan 0.000 0.515 549 K N 2.083 122.445 120.400 -0.063 0.000 2.211 549 K HA -0.049 4.270 4.320 -0.002 0.000 0.204 549 K C 1.588 178.234 176.600 0.077 0.000 1.047 549 K CA 1.117 57.388 56.287 -0.027 0.000 0.935 549 K CB -0.060 32.400 32.500 -0.066 0.000 0.728 549 K HN 0.437 nan 8.250 nan 0.000 0.452 550 A N 0.384 123.230 122.820 0.044 0.000 1.943 550 A HA -0.051 4.268 4.320 -0.002 0.000 0.213 550 A C 2.034 179.644 177.584 0.044 0.000 1.181 550 A CA 0.903 52.965 52.037 0.042 0.000 0.653 550 A CB -0.228 18.783 19.000 0.018 0.000 0.833 550 A HN 0.139 nan 8.150 nan 0.000 0.451 551 K N -1.073 119.356 120.400 0.047 0.000 2.097 551 K HA -0.189 4.131 4.320 -0.002 0.000 0.205 551 K C 1.824 178.466 176.600 0.069 0.000 1.050 551 K CA 1.697 58.008 56.287 0.040 0.000 0.938 551 K CB -0.395 32.125 32.500 0.033 0.000 0.718 551 K HN 0.511 nan 8.250 nan 0.000 0.442 552 Y N 1.367 121.644 120.300 -0.038 0.000 2.181 552 Y HA -0.216 4.333 4.550 -0.002 0.000 0.288 552 Y C 1.973 177.862 175.900 -0.018 0.000 1.146 552 Y CA 1.476 59.556 58.100 -0.034 0.000 1.164 552 Y CB -0.291 38.137 38.460 -0.053 0.000 0.982 552 Y HN -0.174 nan 8.280 nan 0.000 0.515 553 V N 0.954 120.846 119.914 -0.037 0.000 2.283 553 V HA -0.254 3.865 4.120 -0.002 0.000 0.243 553 V C 2.210 178.236 176.094 -0.113 0.000 1.039 553 V CA 2.216 64.439 62.300 -0.129 0.000 1.016 553 V CB -0.531 31.287 31.823 -0.008 0.000 0.650 553 V HN 0.318 nan 8.190 nan 0.000 0.449 554 K N -0.069 120.296 120.400 -0.057 0.000 2.211 554 K HA -0.235 4.084 4.320 -0.002 0.000 0.204 554 K C 1.995 178.553 176.600 -0.069 0.000 1.047 554 K CA 1.469 57.725 56.287 -0.053 0.000 0.935 554 K CB -0.180 32.300 32.500 -0.032 0.000 0.728 554 K HN 0.514 nan 8.250 nan 0.000 0.452 555 E N 0.707 120.857 120.200 -0.083 0.000 2.274 555 E HA -0.097 4.252 4.350 -0.002 0.000 0.194 555 E C 1.009 177.541 176.600 -0.113 0.000 0.996 555 E CA 0.584 56.932 56.400 -0.086 0.000 0.840 555 E CB 0.251 29.907 29.700 -0.073 0.000 0.772 555 E HN 0.159 nan 8.360 nan 0.000 0.491 556 R N 0.317 120.724 120.500 -0.155 0.000 2.586 556 R HA 0.074 4.413 4.340 -0.002 0.000 0.336 556 R C -0.053 176.200 176.300 -0.078 0.000 1.060 556 R CA -0.026 55.988 56.100 -0.144 0.000 1.079 556 R CB 0.947 31.099 30.300 -0.245 0.000 1.317 556 R HN 0.019 nan 8.270 nan 0.000 0.568 557 T N -2.913 111.607 114.554 -0.056 0.000 2.922 557 T HA 0.207 4.556 4.350 -0.002 0.000 0.285 557 T C -0.475 174.247 174.700 0.036 0.000 1.005 557 T CA -0.745 61.350 62.100 -0.007 0.000 1.061 557 T CB 1.498 70.353 68.868 -0.023 0.000 1.007 557 T HN 0.285 nan 8.240 nan 0.000 0.502 558 W N 4.018 125.254 121.300 -0.107 0.000 2.322 558 W HA 0.456 5.115 4.660 -0.002 0.000 0.307 558 W C -0.012 176.437 176.519 -0.116 0.000 1.220 558 W CA -1.005 56.272 57.345 -0.113 0.000 1.210 558 W CB 0.695 30.073 29.460 -0.137 0.000 1.223 558 W HN 0.622 nan 8.180 nan 0.000 0.511 559 R N 3.676 123.724 120.500 -0.754 0.000 2.486 559 R HA 0.198 4.537 4.340 -0.002 0.000 0.286 559 R C 0.940 176.418 176.300 -1.371 0.000 0.999 559 R CA -0.140 55.508 56.100 -0.755 0.000 0.993 559 R CB 1.320 31.341 30.300 -0.466 0.000 1.084 559 R HN 0.665 nan 8.270 nan 0.000 0.487 560 S N 0.167 115.338 115.700 -0.881 0.000 2.631 560 S HA -0.030 4.439 4.470 -0.002 0.000 0.217 560 S C 0.183 174.440 174.600 -0.572 0.000 0.958 560 S CA -0.301 57.444 58.200 -0.759 0.000 0.920 560 S CB 0.038 63.084 63.200 -0.256 0.000 0.776 560 S HN 0.506 nan 8.310 nan 0.000 0.517 561 E N 1.483 121.374 120.200 -0.514 0.000 2.313 561 E HA 0.174 4.523 4.350 -0.002 0.000 0.276 561 E C -0.667 175.735 176.600 -0.330 0.000 1.031 561 E CA -0.715 55.453 56.400 -0.387 0.000 0.857 561 E CB 0.111 29.663 29.700 -0.247 0.000 1.040 561 E HN 0.517 nan 8.360 nan 0.000 0.408 562 Y N 1.074 121.285 120.300 -0.149 0.000 2.702 562 Y HA -0.051 4.499 4.550 -0.001 0.000 0.336 562 Y C 0.835 176.669 175.900 -0.110 0.000 1.235 562 Y CA 0.492 58.517 58.100 -0.126 0.000 1.492 562 Y CB 0.547 38.931 38.460 -0.127 0.000 1.308 562 Y HN 0.309 nan 8.280 nan 0.000 0.589 563 D N 0.766 121.227 120.400 0.101 0.000 2.198 563 D HA 0.121 4.760 4.640 -0.002 0.000 0.247 563 D C -0.569 175.760 176.300 0.048 0.000 1.010 563 D CA -0.484 53.540 54.000 0.041 0.000 0.880 563 D CB 1.800 42.616 40.800 0.027 0.000 1.209 563 D HN 0.450 nan 8.370 nan 0.000 0.451 564 S N 1.365 117.086 115.700 0.035 0.000 2.531 564 S HA 0.121 4.590 4.470 -0.002 0.000 0.279 564 S C 0.769 175.400 174.600 0.052 0.000 1.305 564 S CA -0.382 57.840 58.200 0.038 0.000 1.058 564 S CB 0.228 63.447 63.200 0.030 0.000 0.899 564 S HN 0.406 nan 8.310 nan 0.000 0.493 565 L N 3.917 125.182 121.223 0.070 0.000 2.741 565 L HA 0.337 4.677 4.340 -0.002 0.000 0.237 565 L C 0.027 176.937 176.870 0.066 0.000 1.178 565 L CA -0.196 54.694 54.840 0.083 0.000 0.973 565 L CB -0.247 41.892 42.059 0.133 0.000 1.255 565 L HN 0.562 nan 8.230 nan 0.000 0.498 566 L N 2.518 123.773 121.223 0.054 0.000 2.367 566 L HA 0.215 4.554 4.340 -0.002 0.000 0.275 566 L C -1.417 175.477 176.870 0.040 0.000 1.129 566 L CA -1.676 53.189 54.840 0.042 0.000 0.839 566 L CB 0.312 42.393 42.059 0.037 0.000 1.133 566 L HN -0.012 nan 8.230 nan 0.000 0.453 567 P HA -0.034 nan 4.420 nan 0.000 0.268 567 P C -0.766 176.562 177.300 0.047 0.000 1.208 567 P CA -0.323 62.794 63.100 0.029 0.000 0.777 567 P CB 0.582 32.285 31.700 0.005 0.000 0.875 568 D N 1.355 121.800 120.400 0.075 0.000 2.688 568 D HA 0.134 4.773 4.640 -0.002 0.000 0.228 568 D C -0.183 176.224 176.300 0.178 0.000 1.116 568 D CA -0.087 54.003 54.000 0.149 0.000 1.023 568 D CB -0.674 40.246 40.800 0.201 0.000 1.100 568 D HN -0.038 nan 8.370 nan 0.000 0.487 569 V N 3.294 123.256 119.914 0.079 0.000 2.811 569 V HA 0.316 4.436 4.120 -0.002 0.000 0.302 569 V C -0.097 176.065 176.094 0.113 0.000 1.063 569 V CA 0.034 62.316 62.300 -0.031 0.000 1.088 569 V CB 0.224 32.021 31.823 -0.042 0.000 0.982 569 V HN 0.393 nan 8.190 nan 0.000 0.485 570 Y N 0.327 120.607 120.300 -0.034 0.000 2.598 570 Y HA 0.507 5.056 4.550 -0.001 0.000 0.333 570 Y C -0.906 174.989 175.900 -0.009 0.000 1.196 570 Y CA -1.370 56.731 58.100 0.003 0.000 1.145 570 Y CB 0.588 39.075 38.460 0.046 0.000 1.349 570 Y HN 0.636 nan 8.280 nan 0.000 0.469 571 E N 1.840 122.164 120.200 0.206 0.000 2.313 571 E HA 0.169 4.518 4.350 -0.002 0.000 0.272 571 E C -1.267 175.572 176.600 0.399 0.000 1.038 571 E CA -0.612 55.883 56.400 0.160 0.000 0.863 571 E CB 1.187 30.960 29.700 0.121 0.000 1.060 571 E HN 0.542 nan 8.360 nan 0.000 0.402 572 W N 2.415 123.767 121.300 0.085 0.000 2.438 572 W HA 0.310 4.969 4.660 -0.001 0.000 0.324 572 W C -1.515 175.040 176.519 0.060 0.000 1.119 572 W CA -2.287 55.115 57.345 0.095 0.000 1.221 572 W CB -0.506 28.990 29.460 0.059 0.000 1.253 572 W HN 0.495 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 63.160 63.100 0.101 0.000 0.800 573 P CB 0.000 31.715 31.700 0.026 0.000 0.726