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 2wrc_1_B DATA FIRST_RESID 5 DATA SEQUENCE DQIcIGYHAN NSTEKVDTIL ERNVTVTHAK DILEKTHNGK LcKLNGIPPL DATA SEQUENCE ELGDcSIAGW LLGNPEcDRL LSVPEWSYIM EKENPRDGLc YPGSFNDYEE DATA SEQUENCE LKHLLSSVKH FEKVKILPKD RWTQHTTTGG SRAcAVSGNP SFFRNMVWLT DATA SEQUENCE EKGSNYPVAK GSYNNTSGEQ MLIIWGVHHP NDETEQRTLY QNVGTYVSVG DATA SEQUENCE TSTLNKRSTP DIATRPKVNG LGSRMEFSWT LLDMWDTINF ESTGNLIAPE DATA SEQUENCE YGFKISKRGS SGIMKTEGTL ENcETKcQTP LGAINTTLPF HNVHPLTIGE DATA SEQUENCE cPKYVKSEKL VLATGLRNVP XXXXXGLFGA IAGFIEGGWQ GMIDGWYGYH DATA SEQUENCE HSNDQGSGYA ADKESTQKAF DGITNKVNSV IEKMNTQFEA VGKEFSNLER DATA SEQUENCE RLENLNKKME DGFLDVWTYN AELLVLMENE RTLDFHDSNV KNLYDKVRMQ DATA SEQUENCE LRDNVKELGN GcFEFYHKcD DEcMNSVKNG TYDYPKYEEE S 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 5 D HA 0.000 nan 4.640 nan 0.000 0.175 5 D C 0.000 176.474 176.300 0.290 0.000 2.045 5 D CA 0.000 54.092 54.000 0.153 0.000 0.868 5 D CB 0.000 40.843 40.800 0.072 0.000 0.688 6 Q N 0.455 120.450 119.800 0.326 0.000 2.522 6 Q HA 0.758 5.095 4.340 -0.005 0.000 0.285 6 Q C -1.634 174.575 176.000 0.348 0.000 0.982 6 Q CA -1.008 54.970 55.803 0.292 0.000 0.805 6 Q CB 2.511 31.315 28.738 0.111 0.000 1.457 6 Q HN 0.490 nan 8.270 nan 0.000 0.394 7 I N 1.043 121.781 120.570 0.279 0.000 2.582 7 I HA 0.656 4.823 4.170 -0.005 0.000 0.292 7 I C -1.569 174.757 176.117 0.347 0.000 1.066 7 I CA -0.812 60.703 61.300 0.358 0.000 1.053 7 I CB 1.705 39.941 38.000 0.394 0.000 1.241 7 I HN 0.932 nan 8.210 nan 0.000 0.421 8 c N 7.253 126.100 118.600 0.411 0.000 2.408 8 c HA 0.573 5.140 4.570 -0.005 0.000 0.321 8 c C -0.188 174.313 174.090 0.685 0.000 1.245 8 c CA -0.632 55.972 56.329 0.458 0.000 1.523 8 c CB 0.929 43.667 42.510 0.379 0.000 2.178 8 c HN 0.507 nan 8.230 nan 0.000 0.488 9 I N 3.008 123.937 120.570 0.597 0.000 2.365 9 I HA 0.685 4.851 4.170 -0.005 0.000 0.291 9 I C 0.841 177.103 176.117 0.242 0.000 1.004 9 I CA 1.132 62.719 61.300 0.479 0.000 1.311 9 I CB 0.983 39.254 38.000 0.452 0.000 1.401 9 I HN 0.895 nan 8.210 nan 0.000 0.491 10 G N 4.640 113.378 108.800 -0.104 0.000 2.663 10 G HA2 0.650 4.606 3.960 -0.005 0.000 0.299 10 G HA3 0.650 4.606 3.960 -0.005 0.000 0.299 10 G C -1.889 172.708 174.900 -0.504 0.000 1.372 10 G CA -0.559 43.929 45.100 -1.021 0.000 0.781 10 G HN 0.456 nan 8.290 nan 0.000 0.491 11 Y N -1.946 117.964 120.300 -0.650 0.000 2.605 11 Y HA 0.782 5.328 4.550 -0.006 0.000 0.343 11 Y C -0.130 175.704 175.900 -0.109 0.000 1.036 11 Y CA -1.550 56.448 58.100 -0.169 0.000 1.065 11 Y CB 0.993 39.413 38.460 -0.067 0.000 1.288 11 Y HN 0.793 nan 8.280 nan 0.000 0.481 12 H N 1.259 120.403 119.070 0.124 0.000 2.771 12 H HA 0.658 5.212 4.556 -0.004 0.000 0.364 12 H C -0.974 174.391 175.328 0.062 0.000 1.133 12 H CA 0.447 56.559 56.048 0.106 0.000 1.423 12 H CB 0.777 30.674 29.762 0.225 0.000 1.425 12 H HN 1.030 nan 8.280 nan 0.000 0.606 13 A N 4.018 126.408 122.820 -0.717 0.000 2.572 13 A HA 0.551 4.868 4.320 -0.005 0.000 0.295 13 A C -1.136 176.039 177.584 -0.682 0.000 1.072 13 A CA -0.449 51.249 52.037 -0.565 0.000 0.691 13 A CB 1.472 20.308 19.000 -0.273 0.000 1.291 13 A HN 1.013 nan 8.150 nan 0.000 0.404 14 N N -0.683 117.789 118.700 -0.381 0.000 3.344 14 N HA 0.287 5.024 4.740 -0.005 0.000 0.296 14 N C -0.329 175.113 175.510 -0.114 0.000 1.571 14 N CA -0.235 52.692 53.050 -0.204 0.000 0.844 14 N CB 0.133 38.565 38.487 -0.091 0.000 1.718 14 N HN 0.402 nan 8.380 nan 0.000 0.589 15 N N -1.337 117.327 118.700 -0.059 0.000 2.383 15 N HA 0.052 4.789 4.740 -0.005 0.000 0.192 15 N C -0.257 175.229 175.510 -0.040 0.000 1.141 15 N CA -0.202 52.823 53.050 -0.042 0.000 0.851 15 N CB -0.292 38.184 38.487 -0.019 0.000 0.976 15 N HN 0.517 nan 8.380 nan 0.000 0.465 16 S N -0.006 115.658 115.700 -0.060 0.000 2.579 16 S HA 0.204 4.671 4.470 -0.005 0.000 0.275 16 S C 0.846 175.418 174.600 -0.048 0.000 1.345 16 S CA 0.287 58.453 58.200 -0.055 0.000 1.031 16 S CB 0.357 63.500 63.200 -0.096 0.000 0.892 16 S HN 0.526 nan 8.310 nan 0.000 0.529 17 T N 0.056 114.591 114.554 -0.031 0.000 3.262 17 T HA 0.292 4.639 4.350 -0.005 0.000 0.300 17 T C -0.079 174.609 174.700 -0.019 0.000 0.959 17 T CA -0.450 61.635 62.100 -0.026 0.000 0.936 17 T CB -0.135 68.722 68.868 -0.018 0.000 1.169 17 T HN 0.611 nan 8.240 nan 0.000 0.532 18 E N 2.685 122.874 120.200 -0.017 0.000 2.417 18 E HA 0.205 4.552 4.350 -0.005 0.000 0.261 18 E C -0.285 176.308 176.600 -0.010 0.000 1.000 18 E CA 0.185 56.582 56.400 -0.006 0.000 0.919 18 E CB 0.440 30.145 29.700 0.007 0.000 0.955 18 E HN 0.203 nan 8.360 nan 0.000 0.455 19 K N 3.209 123.605 120.400 -0.007 0.000 2.164 19 K HA 0.454 4.771 4.320 -0.005 0.000 0.258 19 K C -0.580 176.017 176.600 -0.006 0.000 0.951 19 K CA -0.876 55.405 56.287 -0.010 0.000 0.844 19 K CB 1.720 34.213 32.500 -0.012 0.000 1.099 19 K HN 0.444 nan 8.250 nan 0.000 0.435 20 V N -1.749 118.160 119.914 -0.008 0.000 3.155 20 V HA 0.598 4.715 4.120 -0.005 0.000 0.313 20 V C -0.944 175.141 176.094 -0.014 0.000 1.162 20 V CA -0.947 61.349 62.300 -0.007 0.000 1.048 20 V CB 2.369 34.192 31.823 0.001 0.000 1.092 20 V HN 0.566 nan 8.190 nan 0.000 0.447 21 D N 1.328 121.717 120.400 -0.018 0.000 2.350 21 D HA 0.684 5.321 4.640 -0.005 0.000 0.245 21 D C -0.066 176.219 176.300 -0.025 0.000 1.036 21 D CA 0.088 54.074 54.000 -0.024 0.000 0.848 21 D CB 2.260 43.041 40.800 -0.031 0.000 1.307 21 D HN 1.086 nan 8.370 nan 0.000 0.469 22 T N -2.052 112.487 114.554 -0.026 0.000 2.841 22 T HA 0.452 4.798 4.350 -0.005 0.000 0.276 22 T C 1.476 176.156 174.700 -0.033 0.000 1.003 22 T CA -0.715 61.369 62.100 -0.026 0.000 0.995 22 T CB 0.780 69.636 68.868 -0.020 0.000 1.260 22 T HN 0.230 nan 8.240 nan 0.000 0.581 23 I N 0.160 120.710 120.570 -0.034 0.000 2.546 23 I HA 0.005 4.172 4.170 -0.005 0.000 0.255 23 I C 1.842 177.940 176.117 -0.032 0.000 1.163 23 I CA 1.102 62.380 61.300 -0.037 0.000 1.457 23 I CB -0.232 37.745 38.000 -0.038 0.000 1.092 23 I HN 0.554 nan 8.210 nan 0.000 0.434 24 L N -0.611 120.595 121.223 -0.028 0.000 2.408 24 L HA 0.139 4.476 4.340 -0.005 0.000 0.215 24 L C 0.582 177.437 176.870 -0.026 0.000 1.081 24 L CA 0.368 55.192 54.840 -0.027 0.000 0.840 24 L CB 0.068 42.110 42.059 -0.028 0.000 1.002 24 L HN 0.122 nan 8.230 nan 0.000 0.468 25 E N 0.218 120.403 120.200 -0.026 0.000 2.393 25 E HA 0.586 4.932 4.350 -0.005 0.000 0.265 25 E C -0.904 175.681 176.600 -0.025 0.000 0.941 25 E CA -0.868 55.517 56.400 -0.025 0.000 0.801 25 E CB 2.102 31.787 29.700 -0.026 0.000 1.313 25 E HN 0.062 nan 8.360 nan 0.000 0.435 26 R N 0.002 120.488 120.500 -0.024 0.000 2.817 26 R HA 0.451 4.788 4.340 -0.005 0.000 0.268 26 R C -0.598 175.689 176.300 -0.022 0.000 1.027 26 R CA -1.073 55.014 56.100 -0.023 0.000 0.928 26 R CB 0.419 30.705 30.300 -0.023 0.000 1.228 26 R HN 0.412 nan 8.270 nan 0.000 0.469 27 N N -0.803 117.885 118.700 -0.020 0.000 2.716 27 N HA -0.134 4.603 4.740 -0.005 0.000 0.250 27 N C -0.884 174.613 175.510 -0.021 0.000 1.033 27 N CA 0.659 53.697 53.050 -0.019 0.000 0.727 27 N CB -1.138 37.338 38.487 -0.018 0.000 0.950 27 N HN 0.403 nan 8.380 nan 0.000 0.541 28 V N 0.908 120.809 119.914 -0.022 0.000 2.432 28 V HA 0.149 4.265 4.120 -0.005 0.000 0.271 28 V C 0.889 176.967 176.094 -0.027 0.000 1.046 28 V CA -0.271 62.014 62.300 -0.026 0.000 0.945 28 V CB 1.509 33.317 31.823 -0.026 0.000 0.992 28 V HN 0.202 nan 8.190 nan 0.000 0.471 29 T N 5.873 120.407 114.554 -0.033 0.000 2.814 29 T HA 0.415 4.762 4.350 -0.005 0.000 0.297 29 T C -0.016 174.655 174.700 -0.049 0.000 0.956 29 T CA -0.142 61.935 62.100 -0.038 0.000 1.123 29 T CB 0.884 69.727 68.868 -0.041 0.000 0.902 29 T HN 0.677 nan 8.240 nan 0.000 0.528 30 V N 1.001 120.886 119.914 -0.048 0.000 3.046 30 V HA 0.644 4.760 4.120 -0.005 0.000 0.316 30 V C 1.265 177.300 176.094 -0.098 0.000 1.104 30 V CA -0.591 61.670 62.300 -0.065 0.000 1.006 30 V CB 1.329 33.133 31.823 -0.032 0.000 1.058 30 V HN 0.844 nan 8.190 nan 0.000 0.440 31 T N -0.968 113.497 114.554 -0.148 0.000 2.951 31 T HA 0.108 4.455 4.350 -0.005 0.000 0.268 31 T C 0.488 174.797 174.700 -0.651 0.000 1.073 31 T CA 1.478 63.381 62.100 -0.328 0.000 1.134 31 T CB -0.587 68.145 68.868 -0.227 0.000 0.884 31 T HN 0.950 nan 8.240 nan 0.000 0.479 32 H N -0.223 118.927 119.070 0.134 0.000 3.046 32 H HA 0.791 5.344 4.556 -0.004 0.000 0.361 32 H C -0.650 174.747 175.328 0.114 0.000 1.235 32 H CA -0.600 55.542 56.048 0.156 0.000 1.146 32 H CB 1.797 31.712 29.762 0.256 0.000 1.859 32 H HN 0.428 nan 8.280 nan 0.000 0.548 33 A N 1.266 124.216 122.820 0.216 0.000 2.593 33 A HA 0.740 5.057 4.320 -0.005 0.000 0.290 33 A C -1.502 176.153 177.584 0.117 0.000 1.126 33 A CA -0.811 51.308 52.037 0.137 0.000 0.695 33 A CB 2.110 21.160 19.000 0.083 0.000 1.290 33 A HN 0.383 nan 8.150 nan 0.000 0.414 34 K N 1.262 121.714 120.400 0.087 0.000 2.471 34 K HA 0.349 4.666 4.320 -0.005 0.000 0.252 34 K C -1.876 174.759 176.600 0.058 0.000 0.938 34 K CA -0.388 55.941 56.287 0.070 0.000 0.796 34 K CB 1.789 34.325 32.500 0.060 0.000 1.161 34 K HN 0.810 nan 8.250 nan 0.000 0.425 35 D N 3.807 124.239 120.400 0.054 0.000 2.295 35 D HA 0.139 4.776 4.640 -0.005 0.000 0.248 35 D C 1.039 177.375 176.300 0.062 0.000 1.154 35 D CA -0.384 53.647 54.000 0.052 0.000 0.857 35 D CB 0.649 41.476 40.800 0.045 0.000 1.117 35 D HN 0.573 nan 8.370 nan 0.000 0.468 36 I N 1.280 121.899 120.570 0.082 0.000 3.891 36 I HA 0.308 4.475 4.170 -0.005 0.000 0.331 36 I C -0.480 175.737 176.117 0.167 0.000 1.406 36 I CA -0.435 60.934 61.300 0.114 0.000 1.139 36 I CB 0.179 38.270 38.000 0.153 0.000 1.056 36 I HN 0.077 nan 8.210 nan 0.000 0.399 37 L N 2.029 123.326 121.223 0.124 0.000 2.295 37 L HA 0.513 4.850 4.340 -0.005 0.000 0.281 37 L C -0.125 176.807 176.870 0.103 0.000 1.018 37 L CA -0.368 54.550 54.840 0.131 0.000 0.841 37 L CB 1.149 43.252 42.059 0.074 0.000 1.218 37 L HN 0.095 nan 8.230 nan 0.000 0.424 38 E N 4.189 124.462 120.200 0.122 0.000 2.324 38 E HA 0.172 4.519 4.350 -0.005 0.000 0.271 38 E C -0.095 176.590 176.600 0.142 0.000 1.028 38 E CA 0.404 56.870 56.400 0.111 0.000 0.890 38 E CB 0.532 30.292 29.700 0.101 0.000 1.004 38 E HN 0.605 nan 8.360 nan 0.000 0.431 39 K N 1.598 122.064 120.400 0.110 0.000 2.533 39 K HA 0.214 4.531 4.320 -0.005 0.000 0.202 39 K C -0.572 176.103 176.600 0.126 0.000 1.096 39 K CA -0.410 55.955 56.287 0.131 0.000 1.056 39 K CB 0.558 33.113 32.500 0.092 0.000 0.890 39 K HN 0.331 nan 8.250 nan 0.000 0.552 40 T N 1.521 116.126 114.554 0.085 0.000 2.829 40 T HA 0.394 4.740 4.350 -0.005 0.000 0.280 40 T C -0.545 174.185 174.700 0.050 0.000 0.999 40 T CA -0.756 61.351 62.100 0.012 0.000 0.983 40 T CB 1.007 69.853 68.868 -0.038 0.000 0.968 40 T HN 0.387 nan 8.240 nan 0.000 0.446 41 H N 0.546 119.626 119.070 0.016 0.000 2.810 41 H HA 0.657 5.210 4.556 -0.005 0.000 0.316 41 H C 0.718 176.042 175.328 -0.006 0.000 1.426 41 H CA -1.157 54.888 56.048 -0.004 0.000 1.413 41 H CB 0.618 30.377 29.762 -0.006 0.000 1.874 41 H HN 0.441 nan 8.280 nan 0.000 0.737 42 N N -1.001 117.755 118.700 0.092 0.000 2.205 42 N HA 0.119 4.856 4.740 -0.005 0.000 0.201 42 N C 1.213 176.767 175.510 0.074 0.000 1.128 42 N CA 0.230 53.295 53.050 0.025 0.000 0.867 42 N CB 0.459 38.958 38.487 0.019 0.000 0.996 42 N HN 1.100 nan 8.380 nan 0.000 0.503 43 G N 0.096 109.046 108.800 0.251 0.000 2.245 43 G HA2 -0.347 3.610 3.960 -0.005 0.000 0.264 43 G HA3 -0.347 3.610 3.960 -0.005 0.000 0.264 43 G C -0.162 174.796 174.900 0.097 0.000 0.985 43 G CA 0.736 45.973 45.100 0.229 0.000 0.625 43 G HN 0.528 nan 8.290 nan 0.000 0.536 44 K N 0.078 120.516 120.400 0.064 0.000 2.110 44 K HA 0.703 5.019 4.320 -0.005 0.000 0.263 44 K C 0.241 176.849 176.600 0.014 0.000 0.975 44 K CA -0.763 55.541 56.287 0.027 0.000 0.895 44 K CB 1.522 34.034 32.500 0.020 0.000 1.060 44 K HN 0.159 nan 8.250 nan 0.000 0.448 45 L N 2.584 123.812 121.223 0.008 0.000 2.292 45 L HA 0.349 4.686 4.340 -0.005 0.000 0.284 45 L C -0.414 176.482 176.870 0.044 0.000 1.065 45 L CA -0.735 54.120 54.840 0.025 0.000 0.806 45 L CB 0.787 42.860 42.059 0.024 0.000 1.175 45 L HN 0.713 nan 8.230 nan 0.000 0.431 46 c N 1.203 119.850 118.600 0.079 0.000 3.028 46 c HA 0.461 5.028 4.570 -0.005 0.000 0.338 46 c C 0.129 174.294 174.090 0.124 0.000 1.366 46 c CA -1.395 54.976 56.329 0.070 0.000 1.610 46 c CB 1.927 44.462 42.510 0.041 0.000 2.063 46 c HN 0.685 nan 8.230 nan 0.000 0.463 47 K N 0.445 120.896 120.400 0.084 0.000 2.319 47 K HA 0.400 4.717 4.320 -0.005 0.000 0.265 47 K C -0.971 175.711 176.600 0.136 0.000 1.000 47 K CA -0.196 56.152 56.287 0.103 0.000 0.943 47 K CB 0.350 32.885 32.500 0.058 0.000 0.950 47 K HN 0.425 nan 8.250 nan 0.000 0.485 48 L N 2.859 124.191 121.223 0.183 0.000 2.324 48 L HA 0.200 4.537 4.340 -0.005 0.000 0.274 48 L C -0.864 176.083 176.870 0.128 0.000 1.012 48 L CA 0.261 55.200 54.840 0.164 0.000 0.859 48 L CB -0.044 42.167 42.059 0.254 0.000 1.224 48 L HN 0.761 nan 8.230 nan 0.000 0.429 49 N N 3.734 122.485 118.700 0.084 0.000 2.780 49 N HA -0.189 4.548 4.740 -0.005 0.000 0.248 49 N C 0.893 176.432 175.510 0.049 0.000 1.102 49 N CA 0.784 53.871 53.050 0.062 0.000 0.697 49 N CB -1.130 37.400 38.487 0.071 0.000 1.028 49 N HN 1.159 nan 8.380 nan 0.000 0.554 50 G N -1.207 107.622 108.800 0.049 0.000 2.199 50 G HA2 -0.308 3.648 3.960 -0.005 0.000 0.254 50 G HA3 -0.308 3.648 3.960 -0.005 0.000 0.254 50 G C 0.092 175.017 174.900 0.042 0.000 0.982 50 G CA 0.440 45.562 45.100 0.038 0.000 0.632 50 G HN 0.450 nan 8.290 nan 0.000 0.529 51 I N 2.160 122.765 120.570 0.059 0.000 2.404 51 I HA 0.404 4.570 4.170 -0.005 0.000 0.293 51 I C -2.155 174.006 176.117 0.074 0.000 0.992 51 I CA -2.652 58.684 61.300 0.059 0.000 1.149 51 I CB 2.173 40.205 38.000 0.054 0.000 1.315 51 I HN -0.149 nan 8.210 nan 0.000 0.446 52 P HA 0.262 nan 4.420 nan 0.000 0.274 52 P C -2.628 174.610 177.300 -0.104 0.000 1.256 52 P CA -1.439 61.651 63.100 -0.018 0.000 0.795 52 P CB -0.121 31.563 31.700 -0.027 0.000 1.038 53 P HA 0.234 nan 4.420 nan 0.000 0.282 53 P C -0.919 176.057 177.300 -0.539 0.000 1.259 53 P CA -0.521 62.125 63.100 -0.756 0.000 0.826 53 P CB 0.388 31.290 31.700 -1.330 0.000 1.064 54 L N 1.836 122.608 121.223 -0.751 0.000 2.361 54 L HA 0.186 4.523 4.340 -0.005 0.000 0.278 54 L C 0.024 176.435 176.870 -0.766 0.000 1.113 54 L CA 0.435 54.697 54.840 -0.962 0.000 0.849 54 L CB -0.631 40.308 42.059 -1.866 0.000 1.155 54 L HN 0.291 nan 8.230 nan 0.000 0.452 55 E N 5.459 125.307 120.200 -0.587 0.000 2.014 55 E HA 0.149 4.495 4.350 -0.005 0.000 0.275 55 E C 0.628 176.943 176.600 -0.474 0.000 0.997 55 E CA -0.091 56.040 56.400 -0.448 0.000 0.804 55 E CB 0.813 30.329 29.700 -0.306 0.000 1.090 55 E HN 0.740 nan 8.360 nan 0.000 0.401 56 L N 2.491 123.430 121.223 -0.473 0.000 2.341 56 L HA 0.076 4.413 4.340 -0.005 0.000 0.214 56 L C 1.533 178.243 176.870 -0.266 0.000 1.115 56 L CA 0.569 55.146 54.840 -0.437 0.000 0.820 56 L CB -0.567 41.236 42.059 -0.426 0.000 0.944 56 L HN 0.863 nan 8.230 nan 0.000 0.452 57 G N 0.817 109.485 108.800 -0.220 0.000 2.620 57 G HA2 -0.389 3.568 3.960 -0.005 0.000 0.315 57 G HA3 -0.389 3.568 3.960 -0.005 0.000 0.315 57 G C 0.529 175.359 174.900 -0.117 0.000 1.179 57 G CA 0.525 45.536 45.100 -0.149 0.000 0.971 57 G HN 0.292 nan 8.290 nan 0.000 0.544 58 D N 0.897 121.244 120.400 -0.089 0.000 2.340 58 D HA 0.308 4.945 4.640 -0.005 0.000 0.217 58 D C 0.515 176.782 176.300 -0.054 0.000 1.081 58 D CA 0.309 54.271 54.000 -0.063 0.000 0.842 58 D CB -0.205 40.570 40.800 -0.043 0.000 0.934 58 D HN 0.428 nan 8.370 nan 0.000 0.511 59 c N 0.299 118.854 118.600 -0.075 0.000 2.399 59 c HA 0.587 5.153 4.570 -0.005 0.000 0.348 59 c C 0.840 174.894 174.090 -0.059 0.000 1.183 59 c CA -0.803 55.497 56.329 -0.048 0.000 2.023 59 c CB 1.392 43.882 42.510 -0.033 0.000 2.361 59 c HN 0.288 nan 8.230 nan 0.000 0.521 60 S N 1.031 116.722 115.700 -0.014 0.000 2.687 60 S HA 0.497 4.964 4.470 -0.005 0.000 0.283 60 S C 0.844 175.460 174.600 0.027 0.000 1.170 60 S CA -0.555 57.646 58.200 0.001 0.000 1.008 60 S CB 0.421 63.648 63.200 0.045 0.000 1.026 60 S HN 0.612 nan 8.310 nan 0.000 0.541 61 I N 1.015 121.608 120.570 0.038 0.000 2.286 61 I HA -0.169 3.998 4.170 -0.005 0.000 0.248 61 I C 2.811 178.961 176.117 0.056 0.000 1.115 61 I CA 1.441 62.782 61.300 0.068 0.000 1.392 61 I CB -0.850 37.110 38.000 -0.066 0.000 1.065 61 I HN 0.874 nan 8.210 nan 0.000 0.418 62 A N 1.051 123.866 122.820 -0.007 0.000 1.858 62 A HA -0.161 4.156 4.320 -0.005 0.000 0.216 62 A C 2.474 179.989 177.584 -0.115 0.000 1.190 62 A CA 1.987 53.891 52.037 -0.222 0.000 0.617 62 A CB -1.537 17.220 19.000 -0.405 0.000 0.827 62 A HN 0.435 nan 8.150 nan 0.000 0.443 63 G N -1.522 107.266 108.800 -0.019 0.000 2.469 63 G HA2 -0.330 3.627 3.960 -0.005 0.000 0.219 63 G HA3 -0.330 3.627 3.960 -0.005 0.000 0.219 63 G C 1.392 176.348 174.900 0.094 0.000 1.150 63 G CA 1.339 46.473 45.100 0.056 0.000 0.763 63 G HN 0.721 nan 8.290 nan 0.000 0.561 64 W N 1.179 122.415 121.300 -0.107 0.000 2.378 64 W HA 0.057 4.714 4.660 -0.005 0.000 0.313 64 W C 2.336 178.800 176.519 -0.092 0.000 1.197 64 W CA 1.257 58.534 57.345 -0.113 0.000 1.304 64 W CB -0.607 28.739 29.460 -0.190 0.000 1.148 64 W HN 0.124 nan 8.180 nan 0.000 0.494 65 L N 0.211 121.201 121.223 -0.387 0.000 2.056 65 L HA -0.216 4.121 4.340 -0.005 0.000 0.207 65 L C 2.534 179.270 176.870 -0.225 0.000 1.078 65 L CA 1.242 55.717 54.840 -0.609 0.000 0.749 65 L CB -0.949 40.782 42.059 -0.547 0.000 0.901 65 L HN 0.060 nan 8.230 nan 0.000 0.433 66 L N -0.515 120.576 121.223 -0.221 0.000 2.156 66 L HA 0.002 4.339 4.340 -0.005 0.000 0.208 66 L C 1.359 178.207 176.870 -0.036 0.000 1.095 66 L CA 0.861 55.528 54.840 -0.288 0.000 0.770 66 L CB -0.570 40.993 42.059 -0.826 0.000 0.914 66 L HN 0.524 nan 8.230 nan 0.000 0.439 67 G N 0.606 109.425 108.800 0.031 0.000 2.164 67 G HA2 -0.249 3.708 3.960 -0.005 0.000 0.212 67 G HA3 -0.249 3.708 3.960 -0.005 0.000 0.212 67 G C 0.032 175.021 174.900 0.148 0.000 1.031 67 G CA -0.101 45.051 45.100 0.087 0.000 0.730 67 G HN 0.335 nan 8.290 nan 0.000 0.501 68 N N 0.590 119.420 118.700 0.217 0.000 2.217 68 N HA 0.060 4.796 4.740 -0.005 0.000 0.268 68 N C -0.365 175.167 175.510 0.037 0.000 1.290 68 N CA -0.419 52.696 53.050 0.108 0.000 0.831 68 N CB 0.995 39.560 38.487 0.129 0.000 1.057 68 N HN 0.152 nan 8.380 nan 0.000 0.481 69 P HA -0.076 nan 4.420 nan 0.000 0.220 69 P C 0.644 177.952 177.300 0.013 0.000 1.148 69 P CA 0.955 64.057 63.100 0.004 0.000 0.803 69 P CB 0.273 31.967 31.700 -0.011 0.000 0.782 70 E N -1.432 118.772 120.200 0.007 0.000 2.515 70 E HA -0.077 4.270 4.350 -0.005 0.000 0.201 70 E C 0.448 177.059 176.600 0.019 0.000 1.071 70 E CA 0.495 56.900 56.400 0.009 0.000 0.880 70 E CB -1.053 28.649 29.700 0.003 0.000 0.828 70 E HN 0.180 nan 8.360 nan 0.000 0.540 71 c N 0.478 119.101 118.600 0.038 0.000 2.881 71 c HA 0.223 4.789 4.570 -0.005 0.000 0.290 71 c C 1.180 175.310 174.090 0.068 0.000 1.362 71 c CA -0.793 55.571 56.329 0.057 0.000 1.757 71 c CB -0.437 42.136 42.510 0.105 0.000 2.265 71 c HN 0.292 nan 8.230 nan 0.000 0.600 72 D N 1.821 122.249 120.400 0.046 0.000 2.178 72 D HA -0.075 4.561 4.640 -0.005 0.000 0.202 72 D C 1.620 177.943 176.300 0.039 0.000 0.974 72 D CA 1.017 55.044 54.000 0.045 0.000 0.841 72 D CB -0.063 40.756 40.800 0.032 0.000 0.953 72 D HN 0.546 nan 8.370 nan 0.000 0.478 73 R N 0.210 120.725 120.500 0.023 0.000 2.978 73 R HA 0.299 4.636 4.340 -0.005 0.000 0.298 73 R C 0.133 176.431 176.300 -0.004 0.000 1.296 73 R CA -0.169 55.937 56.100 0.010 0.000 1.181 73 R CB 0.251 30.551 30.300 -0.001 0.000 1.348 73 R HN 0.082 nan 8.270 nan 0.000 0.585 74 L N 0.590 121.819 121.223 0.010 0.000 2.379 74 L HA 0.196 4.533 4.340 -0.005 0.000 0.269 74 L C 1.492 178.351 176.870 -0.019 0.000 1.084 74 L CA -0.327 54.495 54.840 -0.030 0.000 0.802 74 L CB 1.198 43.236 42.059 -0.034 0.000 1.175 74 L HN 0.229 nan 8.230 nan 0.000 0.448 75 L N 0.813 121.992 121.223 -0.074 0.000 1.988 75 L HA -0.063 4.274 4.340 -0.005 0.000 0.207 75 L C 0.580 177.452 176.870 0.004 0.000 1.071 75 L CA 0.758 55.570 54.840 -0.047 0.000 0.744 75 L CB 0.153 42.159 42.059 -0.089 0.000 0.893 75 L HN 0.826 nan 8.230 nan 0.000 0.433 76 S N -0.506 115.176 115.700 -0.029 0.000 3.393 76 S HA -0.090 4.376 4.470 -0.005 0.000 0.655 76 S C -0.463 174.228 174.600 0.151 0.000 0.634 76 S CA -0.010 58.256 58.200 0.110 0.000 1.428 76 S CB -0.781 62.581 63.200 0.271 0.000 0.998 76 S HN 0.208 nan 8.310 nan 0.000 0.915 77 V N 4.869 124.890 119.914 0.178 0.000 2.716 77 V HA 0.388 4.504 4.120 -0.005 0.000 0.304 77 V C -1.301 175.006 176.094 0.355 0.000 1.053 77 V CA -1.710 60.724 62.300 0.224 0.000 0.984 77 V CB 1.247 33.186 31.823 0.192 0.000 1.021 77 V HN 0.512 nan 8.190 nan 0.000 0.467 78 P HA 0.044 nan 4.420 nan 0.000 0.225 78 P C 0.149 177.523 177.300 0.123 0.000 1.156 78 P CA 0.851 64.080 63.100 0.216 0.000 0.787 78 P CB 0.467 32.293 31.700 0.210 0.000 0.802 79 E N -0.759 119.508 120.200 0.112 0.000 2.343 79 E HA 0.446 4.793 4.350 -0.005 0.000 0.278 79 E C -1.809 174.829 176.600 0.064 0.000 0.910 79 E CA -0.999 55.361 56.400 -0.066 0.000 0.757 79 E CB 1.497 31.187 29.700 -0.017 0.000 1.218 79 E HN -0.055 nan 8.360 nan 0.000 0.435 80 W N 1.827 123.090 121.300 -0.062 0.000 3.074 80 W HA 0.473 5.129 4.660 -0.006 0.000 0.332 80 W C -0.369 176.103 176.519 -0.078 0.000 1.253 80 W CA -0.316 56.959 57.345 -0.116 0.000 1.180 80 W CB 0.364 29.693 29.460 -0.219 0.000 1.445 80 W HN 0.302 nan 8.180 nan 0.000 0.573 81 S N -0.479 115.369 115.700 0.247 0.000 2.526 81 S HA 0.394 4.860 4.470 -0.005 0.000 0.220 81 S C -0.215 174.651 174.600 0.443 0.000 1.017 81 S CA 0.659 59.015 58.200 0.260 0.000 0.930 81 S CB -0.362 63.011 63.200 0.287 0.000 0.856 81 S HN 0.994 nan 8.310 nan 0.000 0.497 82 Y N -1.282 119.148 120.300 0.216 0.000 2.818 82 Y HA 0.722 5.269 4.550 -0.006 0.000 0.341 82 Y C -1.921 173.936 175.900 -0.073 0.000 1.283 82 Y CA -1.837 56.319 58.100 0.094 0.000 1.075 82 Y CB 0.599 39.072 38.460 0.020 0.000 1.370 82 Y HN -0.042 nan 8.280 nan 0.000 0.448 83 I N 3.064 123.557 120.570 -0.128 0.000 2.436 83 I HA 0.401 4.568 4.170 -0.005 0.000 0.289 83 I C -0.889 175.067 176.117 -0.269 0.000 1.010 83 I CA -1.025 60.029 61.300 -0.410 0.000 1.098 83 I CB 2.019 39.764 38.000 -0.425 0.000 1.266 83 I HN 0.522 nan 8.210 nan 0.000 0.434 84 M N 5.960 125.339 119.600 -0.369 0.000 2.080 84 M HA 0.404 4.881 4.480 -0.005 0.000 0.350 84 M C -0.409 175.739 176.300 -0.252 0.000 1.173 84 M CA -0.007 55.154 55.300 -0.230 0.000 1.052 84 M CB 1.111 33.576 32.600 -0.226 0.000 1.577 84 M HN 0.518 nan 8.290 nan 0.000 0.455 85 E N 2.872 122.961 120.200 -0.184 0.000 2.293 85 E HA 0.380 4.727 4.350 -0.005 0.000 0.270 85 E C -1.128 175.402 176.600 -0.117 0.000 0.879 85 E CA -0.717 55.579 56.400 -0.172 0.000 0.756 85 E CB 2.321 31.917 29.700 -0.173 0.000 1.208 85 E HN 0.546 nan 8.360 nan 0.000 0.428 86 K N 1.712 122.052 120.400 -0.100 0.000 2.219 86 K HA 0.059 4.376 4.320 -0.005 0.000 0.258 86 K C -0.162 176.407 176.600 -0.052 0.000 1.008 86 K CA -0.203 56.042 56.287 -0.070 0.000 0.928 86 K CB 0.610 33.074 32.500 -0.059 0.000 0.983 86 K HN 0.403 nan 8.250 nan 0.000 0.484 87 E N 2.588 122.765 120.200 -0.038 0.000 2.265 87 E HA -0.043 4.303 4.350 -0.005 0.000 0.272 87 E C -1.005 175.586 176.600 -0.014 0.000 1.067 87 E CA 0.056 56.443 56.400 -0.022 0.000 0.900 87 E CB -0.077 29.614 29.700 -0.013 0.000 1.017 87 E HN 0.423 nan 8.360 nan 0.000 0.431 88 N N 3.369 122.066 118.700 -0.005 0.000 2.621 88 N HA -0.120 4.617 4.740 -0.005 0.000 0.269 88 N C -2.503 173.003 175.510 -0.007 0.000 1.154 88 N CA 0.357 53.408 53.050 0.002 0.000 0.696 88 N CB -1.355 37.135 38.487 0.005 0.000 0.878 88 N HN 0.433 nan 8.380 nan 0.000 0.550 89 P HA 0.084 nan 4.420 nan 0.000 0.272 89 P C 1.123 178.418 177.300 -0.008 0.000 1.248 89 P CA -0.289 62.799 63.100 -0.019 0.000 0.799 89 P CB 0.940 32.627 31.700 -0.023 0.000 0.997 90 R N 0.013 120.507 120.500 -0.011 0.000 2.146 90 R HA 0.037 4.374 4.340 -0.005 0.000 0.206 90 R C -0.433 175.869 176.300 0.004 0.000 1.049 90 R CA 0.681 56.779 56.100 -0.003 0.000 1.029 90 R CB 0.257 30.552 30.300 -0.008 0.000 0.949 90 R HN 0.439 nan 8.270 nan 0.000 0.471 91 D N 0.449 120.851 120.400 0.004 0.000 2.473 91 D HA 0.253 4.890 4.640 -0.005 0.000 0.226 91 D C -0.238 176.081 176.300 0.031 0.000 1.089 91 D CA -0.079 53.932 54.000 0.017 0.000 0.883 91 D CB 1.648 42.456 40.800 0.014 0.000 1.029 91 D HN 0.375 nan 8.370 nan 0.000 0.517 92 G N 0.964 109.790 108.800 0.043 0.000 3.069 92 G HA2 0.256 4.213 3.960 -0.005 0.000 0.205 92 G HA3 0.256 4.213 3.960 -0.005 0.000 0.205 92 G C -0.063 174.902 174.900 0.108 0.000 1.771 92 G CA -0.497 44.630 45.100 0.046 0.000 0.739 92 G HN 0.370 nan 8.290 nan 0.000 0.784 93 L N 2.905 124.196 121.223 0.113 0.000 2.404 93 L HA 0.126 4.463 4.340 -0.005 0.000 0.277 93 L C 1.966 178.983 176.870 0.244 0.000 1.184 93 L CA -0.742 54.247 54.840 0.249 0.000 1.013 93 L CB 0.231 42.414 42.059 0.206 0.000 1.318 93 L HN 0.675 nan 8.230 nan 0.000 0.435 94 c N 1.125 119.848 118.600 0.204 0.000 2.413 94 c HA -0.204 4.362 4.570 -0.005 0.000 0.276 94 c C 1.272 175.407 174.090 0.076 0.000 1.248 94 c CA -0.065 56.289 56.329 0.043 0.000 1.742 94 c CB -1.032 41.413 42.510 -0.109 0.000 2.017 94 c HN 0.606 nan 8.230 nan 0.000 0.481 95 Y N 4.000 124.340 120.300 0.066 0.000 2.404 95 Y HA 0.429 4.976 4.550 -0.006 0.000 0.344 95 Y C -2.204 173.839 175.900 0.238 0.000 0.995 95 Y CA -2.612 55.585 58.100 0.162 0.000 1.201 95 Y CB 0.418 39.012 38.460 0.223 0.000 1.151 95 Y HN 0.171 nan 8.280 nan 0.000 0.517 96 P HA 0.210 nan 4.420 nan 0.000 0.266 96 P C -0.016 177.451 177.300 0.278 0.000 1.195 96 P CA 0.514 63.708 63.100 0.157 0.000 0.768 96 P CB 0.970 32.693 31.700 0.038 0.000 0.838 97 G N 0.584 109.516 108.800 0.222 0.000 0.000 97 G HA2 0.546 4.503 3.960 -0.005 0.000 0.000 97 G HA3 0.546 4.503 3.960 -0.005 0.000 0.000 97 G C -1.362 173.629 174.900 0.151 0.000 0.000 97 G CA -0.072 45.151 45.100 0.205 0.000 0.000 97 G HN 0.667 nan 8.290 nan 0.000 0.000 98 S N -1.517 114.268 115.700 0.143 0.000 2.638 98 S HA 0.813 5.280 4.470 -0.005 0.000 0.274 98 S C -1.792 172.897 174.600 0.150 0.000 1.157 98 S CA -0.745 57.528 58.200 0.121 0.000 0.826 98 S CB 2.323 65.579 63.200 0.094 0.000 1.139 98 S HN 1.150 nan 8.310 nan 0.000 0.474 99 F N 1.425 121.367 119.950 -0.013 0.000 2.536 99 F HA 0.497 5.021 4.527 -0.005 0.000 0.322 99 F C -0.591 175.269 175.800 0.100 0.000 1.144 99 F CA -0.659 57.343 58.000 0.003 0.000 0.924 99 F CB 1.674 40.520 39.000 -0.257 0.000 1.181 99 F HN 0.596 nan 8.300 nan 0.000 0.438 100 N N 4.840 123.714 118.700 0.291 0.000 2.514 100 N HA 0.101 4.837 4.740 -0.005 0.000 0.277 100 N C -0.584 175.211 175.510 0.475 0.000 1.126 100 N CA 0.379 53.587 53.050 0.263 0.000 0.978 100 N CB 0.643 39.159 38.487 0.048 0.000 1.106 100 N HN 0.639 nan 8.380 nan 0.000 0.461 101 D N 1.039 121.664 120.400 0.376 0.000 2.689 101 D HA -0.259 4.378 4.640 -0.005 0.000 0.237 101 D C 0.696 177.361 176.300 0.607 0.000 1.148 101 D CA 0.484 54.747 54.000 0.439 0.000 0.656 101 D CB -0.887 40.148 40.800 0.392 0.000 1.050 101 D HN 0.592 nan 8.370 nan 0.000 0.426 102 Y N 0.776 121.259 120.300 0.305 0.000 2.145 102 Y HA -0.179 4.368 4.550 -0.005 0.000 0.286 102 Y C 2.097 177.983 175.900 -0.025 0.000 1.145 102 Y CA 2.206 60.349 58.100 0.072 0.000 1.148 102 Y CB 0.019 38.484 38.460 0.008 0.000 0.981 102 Y HN 0.021 nan 8.280 nan 0.000 0.507 103 E N 0.117 120.305 120.200 -0.021 0.000 2.077 103 E HA -0.170 4.177 4.350 -0.005 0.000 0.193 103 E C 2.144 178.686 176.600 -0.097 0.000 0.989 103 E CA 1.437 57.739 56.400 -0.163 0.000 0.800 103 E CB -0.201 29.453 29.700 -0.077 0.000 0.746 103 E HN 0.409 nan 8.360 nan 0.000 0.452 104 E N 0.103 120.347 120.200 0.072 0.000 2.118 104 E HA -0.179 4.168 4.350 -0.005 0.000 0.195 104 E C 2.084 178.737 176.600 0.089 0.000 0.992 104 E CA 0.628 57.126 56.400 0.163 0.000 0.804 104 E CB -0.231 29.686 29.700 0.360 0.000 0.741 104 E HN 0.185 nan 8.360 nan 0.000 0.458 105 L N 1.786 122.959 121.223 -0.083 0.000 2.056 105 L HA -0.155 4.182 4.340 -0.005 0.000 0.207 105 L C 1.991 178.616 176.870 -0.410 0.000 1.078 105 L CA 1.782 56.283 54.840 -0.564 0.000 0.749 105 L CB -0.297 41.214 42.059 -0.913 0.000 0.901 105 L HN -0.081 nan 8.230 nan 0.000 0.433 106 K N -1.199 118.952 120.400 -0.415 0.000 2.032 106 K HA -0.258 4.059 4.320 -0.005 0.000 0.209 106 K C 2.201 178.696 176.600 -0.175 0.000 1.048 106 K CA 1.699 57.770 56.287 -0.360 0.000 0.927 106 K CB -0.782 31.436 32.500 -0.469 0.000 0.712 106 K HN 0.568 nan 8.250 nan 0.000 0.441 107 H N 1.183 120.140 119.070 -0.189 0.000 2.319 107 H HA -0.132 4.420 4.556 -0.005 0.000 0.299 107 H C 2.249 177.540 175.328 -0.062 0.000 1.092 107 H CA 1.549 57.534 56.048 -0.104 0.000 1.302 107 H CB 0.018 29.735 29.762 -0.076 0.000 1.373 107 H HN 0.069 nan 8.280 nan 0.000 0.497 108 L N 0.715 121.927 121.223 -0.019 0.000 2.042 108 L HA -0.182 4.155 4.340 -0.005 0.000 0.210 108 L C 1.923 178.749 176.870 -0.073 0.000 1.076 108 L CA 1.368 56.186 54.840 -0.038 0.000 0.749 108 L CB -0.541 41.483 42.059 -0.059 0.000 0.893 108 L HN 0.178 nan 8.230 nan 0.000 0.432 109 L N -0.436 120.739 121.223 -0.080 0.000 2.591 109 L HA 0.073 4.410 4.340 -0.005 0.000 0.228 109 L C 2.588 179.540 176.870 0.136 0.000 1.133 109 L CA 1.321 56.180 54.840 0.032 0.000 0.880 109 L CB -1.161 40.904 42.059 0.010 0.000 1.033 109 L HN 0.528 nan 8.230 nan 0.000 0.450 110 S N -2.512 113.183 115.700 -0.009 0.000 2.383 110 S HA -0.079 4.388 4.470 -0.005 0.000 0.229 110 S C 1.158 175.874 174.600 0.193 0.000 1.030 110 S CA 0.946 59.163 58.200 0.029 0.000 1.002 110 S CB -0.195 62.940 63.200 -0.108 0.000 0.829 110 S HN 0.331 nan 8.310 nan 0.000 0.467 111 S N -0.436 115.292 115.700 0.046 0.000 2.619 111 S HA 0.655 5.122 4.470 -0.005 0.000 0.280 111 S C -1.455 172.967 174.600 -0.298 0.000 1.150 111 S CA -0.620 57.538 58.200 -0.071 0.000 0.978 111 S CB 1.822 64.986 63.200 -0.061 0.000 1.041 111 S HN 0.247 nan 8.310 nan 0.000 0.485 112 V N 6.329 125.847 119.914 -0.660 0.000 2.623 112 V HA 0.452 4.569 4.120 -0.005 0.000 0.304 112 V C 0.884 176.667 176.094 -0.519 0.000 1.054 112 V CA -0.673 61.224 62.300 -0.670 0.000 0.882 112 V CB 1.957 33.094 31.823 -1.143 0.000 1.002 112 V HN 0.986 nan 8.190 nan 0.000 0.424 113 K N 3.258 123.505 120.400 -0.255 0.000 2.155 113 K HA 0.035 4.351 4.320 -0.005 0.000 0.203 113 K C 0.487 177.068 176.600 -0.032 0.000 1.052 113 K CA 0.976 57.183 56.287 -0.134 0.000 0.948 113 K CB 0.174 32.632 32.500 -0.070 0.000 0.728 113 K HN 0.781 nan 8.250 nan 0.000 0.448 114 H N -1.715 117.272 119.070 -0.139 0.000 3.029 114 H HA 0.212 4.765 4.556 -0.006 0.000 0.358 114 H C -2.232 173.120 175.328 0.039 0.000 1.129 114 H CA -0.713 55.302 56.048 -0.054 0.000 1.230 114 H CB 1.258 31.003 29.762 -0.027 0.000 1.827 114 H HN 0.007 nan 8.280 nan 0.000 0.530 115 F N 4.404 123.943 119.950 -0.685 0.000 2.730 115 F HA 0.272 4.795 4.527 -0.005 0.000 0.335 115 F C -1.460 174.157 175.800 -0.305 0.000 1.212 115 F CA -0.349 57.422 58.000 -0.382 0.000 1.016 115 F CB 1.394 40.301 39.000 -0.154 0.000 1.290 115 F HN 0.612 nan 8.300 nan 0.000 0.495 116 E N 6.316 126.123 120.200 -0.654 0.000 2.263 116 E HA 0.232 4.578 4.350 -0.005 0.000 0.268 116 E C -1.481 174.887 176.600 -0.386 0.000 0.884 116 E CA -0.902 55.280 56.400 -0.364 0.000 0.766 116 E CB 1.567 31.139 29.700 -0.213 0.000 1.196 116 E HN 0.564 nan 8.360 nan 0.000 0.416 117 K N 3.722 123.961 120.400 -0.270 0.000 2.322 117 K HA 0.292 4.609 4.320 -0.005 0.000 0.283 117 K C -0.914 175.537 176.600 -0.248 0.000 1.042 117 K CA -0.305 55.740 56.287 -0.402 0.000 0.958 117 K CB 1.240 33.518 32.500 -0.370 0.000 0.984 117 K HN 0.367 nan 8.250 nan 0.000 0.473 118 V N 2.842 122.611 119.914 -0.241 0.000 2.925 118 V HA 0.408 4.525 4.120 -0.005 0.000 0.311 118 V C -1.322 174.746 176.094 -0.044 0.000 1.104 118 V CA -1.025 61.224 62.300 -0.084 0.000 0.954 118 V CB 1.853 33.613 31.823 -0.104 0.000 1.022 118 V HN 0.856 nan 8.190 nan 0.000 0.427 119 K N 4.720 125.088 120.400 -0.054 0.000 2.316 119 K HA 0.438 4.754 4.320 -0.005 0.000 0.289 119 K C 0.737 177.116 176.600 -0.368 0.000 1.070 119 K CA 0.006 56.082 56.287 -0.351 0.000 0.928 119 K CB 0.953 33.237 32.500 -0.359 0.000 1.039 119 K HN 0.846 nan 8.250 nan 0.000 0.480 120 I N 1.718 122.009 120.570 -0.466 0.000 3.445 120 I HA 0.155 4.322 4.170 -0.005 0.000 0.288 120 I C -0.163 175.753 176.117 -0.336 0.000 1.198 120 I CA -0.090 60.855 61.300 -0.592 0.000 1.417 120 I CB 0.413 37.835 38.000 -0.963 0.000 1.205 120 I HN 0.341 nan 8.210 nan 0.000 0.448 121 L N 3.722 124.787 121.223 -0.263 0.000 2.433 121 L HA 0.559 4.896 4.340 -0.005 0.000 0.256 121 L C -2.581 174.167 176.870 -0.203 0.000 1.063 121 L CA -1.675 53.051 54.840 -0.190 0.000 0.922 121 L CB 1.104 43.126 42.059 -0.062 0.000 1.238 121 L HN -0.108 nan 8.230 nan 0.000 0.466 122 P HA -0.045 nan 4.420 nan 0.000 0.262 122 P C 0.599 177.839 177.300 -0.101 0.000 1.182 122 P CA 0.119 63.106 63.100 -0.188 0.000 0.761 122 P CB 0.830 32.434 31.700 -0.160 0.000 0.795 123 K N 2.674 123.078 120.400 0.006 0.000 2.113 123 K HA -0.232 4.085 4.320 -0.005 0.000 0.208 123 K C 0.654 177.352 176.600 0.163 0.000 1.047 123 K CA 2.044 58.439 56.287 0.179 0.000 0.928 123 K CB -0.210 32.370 32.500 0.133 0.000 0.716 123 K HN 0.406 nan 8.250 nan 0.000 0.446 124 D N -0.296 120.131 120.400 0.044 0.000 2.219 124 D HA -0.090 4.547 4.640 -0.005 0.000 0.205 124 D C 1.428 177.729 176.300 0.002 0.000 0.970 124 D CA 0.868 54.887 54.000 0.032 0.000 0.851 124 D CB 0.062 40.864 40.800 0.003 0.000 0.943 124 D HN 0.175 nan 8.370 nan 0.000 0.488 125 R N -0.443 119.996 120.500 -0.100 0.000 2.339 125 R HA 0.011 4.348 4.340 -0.005 0.000 0.199 125 R C 0.214 176.395 176.300 -0.198 0.000 1.018 125 R CA 0.236 56.225 56.100 -0.185 0.000 1.036 125 R CB -0.138 29.988 30.300 -0.291 0.000 0.899 125 R HN 0.311 nan 8.270 nan 0.000 0.473 126 W N 2.303 123.597 121.300 -0.010 0.000 2.666 126 W HA 0.047 4.703 4.660 -0.006 0.000 0.445 126 W C 0.632 177.178 176.519 0.045 0.000 0.693 126 W CA -0.504 56.848 57.345 0.013 0.000 2.192 126 W CB -0.186 29.260 29.460 -0.024 0.000 1.086 126 W HN -0.040 nan 8.180 nan 0.000 0.747 127 T N -2.429 112.231 114.554 0.175 0.000 2.795 127 T HA 0.006 4.352 4.350 -0.005 0.000 0.314 127 T C 0.923 175.682 174.700 0.099 0.000 1.069 127 T CA 0.262 62.424 62.100 0.103 0.000 1.071 127 T CB 1.174 70.064 68.868 0.036 0.000 0.988 127 T HN 0.467 nan 8.240 nan 0.000 0.543 128 Q N -0.574 119.214 119.800 -0.020 0.000 2.342 128 Q HA -0.178 4.159 4.340 -0.005 0.000 0.196 128 Q C -0.467 175.250 176.000 -0.471 0.000 0.629 128 Q CA 1.499 57.185 55.803 -0.195 0.000 1.365 128 Q CB -1.198 27.420 28.738 -0.200 0.000 1.406 128 Q HN 0.904 nan 8.270 nan 0.000 0.840 129 H N -0.884 118.151 119.070 -0.058 0.000 2.930 129 H HA 0.286 4.839 4.556 -0.005 0.000 0.371 129 H C -0.383 174.889 175.328 -0.094 0.000 1.169 129 H CA -0.379 55.583 56.048 -0.144 0.000 1.157 129 H CB 1.754 31.379 29.762 -0.229 0.000 1.789 129 H HN -0.098 nan 8.280 nan 0.000 0.547 130 T N 1.105 115.658 114.554 -0.002 0.000 2.919 130 T HA 0.081 4.428 4.350 -0.005 0.000 0.302 130 T C 1.097 175.757 174.700 -0.066 0.000 1.031 130 T CA 0.260 62.331 62.100 -0.049 0.000 1.127 130 T CB 0.990 69.795 68.868 -0.106 0.000 0.952 130 T HN 0.635 nan 8.240 nan 0.000 0.540 131 T N 0.319 114.840 114.554 -0.056 0.000 3.041 131 T HA 0.096 4.443 4.350 -0.005 0.000 0.276 131 T C 1.713 176.387 174.700 -0.044 0.000 0.948 131 T CA 0.193 62.269 62.100 -0.039 0.000 0.885 131 T CB 0.072 68.970 68.868 0.049 0.000 1.175 131 T HN 0.754 nan 8.240 nan 0.000 0.529 132 T N -0.859 113.649 114.554 -0.078 0.000 3.122 132 T HA 0.366 4.713 4.350 -0.005 0.000 0.250 132 T C 1.186 175.812 174.700 -0.124 0.000 1.067 132 T CA -0.020 62.044 62.100 -0.061 0.000 0.966 132 T CB 0.003 68.841 68.868 -0.049 0.000 1.002 132 T HN 0.292 nan 8.240 nan 0.000 0.542 133 G N 0.288 108.938 108.800 -0.249 0.000 2.225 133 G HA2 0.454 4.411 3.960 -0.005 0.000 0.245 133 G HA3 0.454 4.411 3.960 -0.005 0.000 0.245 133 G C 0.295 175.067 174.900 -0.214 0.000 1.249 133 G CA -0.036 44.795 45.100 -0.448 0.000 0.919 133 G HN 0.657 nan 8.290 nan 0.000 0.486 134 G N -0.361 108.374 108.800 -0.109 0.000 3.135 134 G HA2 0.770 4.727 3.960 -0.005 0.000 0.278 134 G HA3 0.770 4.727 3.960 -0.005 0.000 0.278 134 G C -0.835 174.237 174.900 0.286 0.000 1.302 134 G CA 0.170 45.361 45.100 0.152 0.000 0.880 134 G HN 1.426 nan 8.290 nan 0.000 0.574 135 S N -2.035 113.854 115.700 0.316 0.000 2.558 135 S HA 0.325 4.792 4.470 -0.005 0.000 0.277 135 S C 0.313 175.026 174.600 0.188 0.000 1.143 135 S CA -0.467 57.920 58.200 0.312 0.000 0.865 135 S CB 1.635 65.176 63.200 0.568 0.000 1.102 135 S HN 0.572 nan 8.310 nan 0.000 0.454 136 R N 1.688 122.259 120.500 0.119 0.000 2.316 136 R HA 0.104 4.441 4.340 -0.005 0.000 0.202 136 R C 1.959 178.285 176.300 0.044 0.000 1.029 136 R CA 1.064 57.204 56.100 0.067 0.000 1.018 136 R CB -0.299 30.027 30.300 0.043 0.000 0.888 136 R HN 0.651 nan 8.270 nan 0.000 0.471 137 A N -0.501 122.347 122.820 0.047 0.000 2.119 137 A HA -0.069 4.248 4.320 -0.005 0.000 0.216 137 A C 1.260 178.838 177.584 -0.009 0.000 1.152 137 A CA 0.608 52.644 52.037 -0.002 0.000 0.708 137 A CB 0.120 19.078 19.000 -0.069 0.000 0.805 137 A HN 0.354 nan 8.150 nan 0.000 0.460 138 c N 0.632 119.240 118.600 0.013 0.000 2.557 138 c HA 0.635 5.202 4.570 -0.005 0.000 0.281 138 c C 1.172 175.257 174.090 -0.009 0.000 1.490 138 c CA -0.867 55.428 56.329 -0.056 0.000 1.771 138 c CB -1.693 40.725 42.510 -0.152 0.000 2.887 138 c HN 0.627 nan 8.230 nan 0.000 0.527 139 A N 0.681 123.507 122.820 0.010 0.000 2.488 139 A HA 0.445 4.761 4.320 -0.005 0.000 0.249 139 A C -0.078 177.513 177.584 0.012 0.000 1.083 139 A CA 0.275 52.324 52.037 0.021 0.000 0.768 139 A CB 0.342 19.355 19.000 0.021 0.000 1.017 139 A HN 0.628 nan 8.150 nan 0.000 0.496 140 V N 3.101 123.027 119.914 0.020 0.000 2.304 140 V HA 0.530 4.647 4.120 -0.005 0.000 0.278 140 V C 0.033 176.139 176.094 0.019 0.000 1.018 140 V CA 0.557 62.867 62.300 0.018 0.000 0.814 140 V CB -0.018 31.819 31.823 0.022 0.000 1.021 140 V HN 1.473 nan 8.190 nan 0.000 0.440 141 S N 4.811 120.520 115.700 0.014 0.000 3.978 141 S HA -0.108 4.359 4.470 -0.005 0.000 0.402 141 S C 1.405 176.013 174.600 0.014 0.000 0.927 141 S CA 1.105 59.313 58.200 0.013 0.000 1.197 141 S CB -1.517 61.692 63.200 0.014 0.000 0.855 141 S HN 2.553 nan 8.310 nan 0.000 0.524 142 G N 1.129 109.937 108.800 0.013 0.000 3.246 142 G HA2 -0.446 3.511 3.960 -0.005 0.000 0.227 142 G HA3 -0.446 3.511 3.960 -0.005 0.000 0.227 142 G C 0.092 175.003 174.900 0.018 0.000 1.291 142 G CA 0.651 45.759 45.100 0.014 0.000 0.900 142 G HN 0.791 nan 8.290 nan 0.000 0.538 143 N N 3.318 122.030 118.700 0.020 0.000 2.345 143 N HA 0.399 5.136 4.740 -0.005 0.000 0.243 143 N C -2.413 173.118 175.510 0.036 0.000 1.246 143 N CA -0.451 52.613 53.050 0.024 0.000 0.863 143 N CB 0.311 38.812 38.487 0.024 0.000 1.096 143 N HN 0.285 nan 8.380 nan 0.000 0.446 144 P HA 0.148 nan 4.420 nan 0.000 0.271 144 P C -0.314 177.037 177.300 0.084 0.000 1.216 144 P CA 0.027 63.168 63.100 0.068 0.000 0.771 144 P CB 1.033 32.769 31.700 0.060 0.000 0.864 145 S N 2.180 117.951 115.700 0.118 0.000 2.998 145 S HA 0.832 5.298 4.470 -0.005 0.000 0.321 145 S C -1.849 172.910 174.600 0.264 0.000 1.171 145 S CA -0.359 57.931 58.200 0.149 0.000 0.882 145 S CB 0.426 63.681 63.200 0.092 0.000 1.301 145 S HN 0.260 nan 8.310 nan 0.000 0.629 146 F N 0.066 120.013 119.950 -0.004 0.000 2.773 146 F HA 0.542 5.066 4.527 -0.005 0.000 0.314 146 F C -1.741 174.016 175.800 -0.071 0.000 1.160 146 F CA -1.459 56.506 58.000 -0.058 0.000 0.920 146 F CB 0.644 39.708 39.000 0.105 0.000 1.323 146 F HN 0.597 nan 8.300 nan 0.000 0.457 147 F N 4.785 124.326 119.950 -0.683 0.000 2.539 147 F HA 0.106 4.630 4.527 -0.006 0.000 0.393 147 F C 1.694 177.447 175.800 -0.079 0.000 1.032 147 F CA 0.144 57.902 58.000 -0.404 0.000 1.120 147 F CB 0.205 38.853 39.000 -0.588 0.000 1.014 147 F HN 0.285 nan 8.300 nan 0.000 0.546 148 R N 1.934 122.518 120.500 0.139 0.000 2.185 148 R HA -0.204 4.133 4.340 -0.005 0.000 0.247 148 R C 0.998 177.426 176.300 0.213 0.000 1.159 148 R CA 1.149 57.344 56.100 0.157 0.000 0.988 148 R CB -0.265 30.087 30.300 0.087 0.000 0.871 148 R HN 0.580 nan 8.270 nan 0.000 0.458 149 N N -0.591 118.228 118.700 0.198 0.000 2.336 149 N HA 0.072 4.809 4.740 -0.005 0.000 0.189 149 N C 0.145 175.827 175.510 0.287 0.000 1.113 149 N CA 0.508 53.720 53.050 0.270 0.000 0.858 149 N CB 0.388 38.976 38.487 0.168 0.000 0.970 149 N HN 0.057 nan 8.380 nan 0.000 0.471 150 M N 0.277 120.049 119.600 0.286 0.000 2.664 150 M HA 0.438 4.915 4.480 -0.005 0.000 0.314 150 M C -0.433 176.129 176.300 0.435 0.000 1.200 150 M CA -0.982 54.514 55.300 0.327 0.000 0.916 150 M CB 2.019 34.816 32.600 0.329 0.000 1.717 150 M HN -0.413 nan 8.290 nan 0.000 0.470 151 V N 1.071 121.167 119.914 0.304 0.000 2.448 151 V HA 0.345 4.462 4.120 -0.005 0.000 0.295 151 V C -1.194 174.959 176.094 0.098 0.000 1.025 151 V CA -0.687 61.720 62.300 0.179 0.000 0.859 151 V CB 2.165 34.002 31.823 0.024 0.000 0.988 151 V HN 0.867 nan 8.190 nan 0.000 0.431 152 W N 6.579 127.720 121.300 -0.265 0.000 2.318 152 W HA 0.522 5.178 4.660 -0.005 0.000 0.362 152 W C -0.946 175.393 176.519 -0.299 0.000 0.978 152 W CA -1.737 55.359 57.345 -0.416 0.000 1.509 152 W CB 0.701 29.660 29.460 -0.835 0.000 1.437 152 W HN 0.353 nan 8.180 nan 0.000 0.361 153 L N 5.758 127.027 121.223 0.076 0.000 2.418 153 L HA 0.204 4.540 4.340 -0.005 0.000 0.274 153 L C 1.019 178.032 176.870 0.238 0.000 1.135 153 L CA 0.545 55.348 54.840 -0.062 0.000 0.870 153 L CB 0.155 42.007 42.059 -0.345 0.000 1.154 153 L HN 0.386 nan 8.230 nan 0.000 0.462 154 T N -0.379 114.220 114.554 0.074 0.000 2.887 154 T HA 0.578 4.925 4.350 -0.005 0.000 0.292 154 T C -0.380 174.423 174.700 0.171 0.000 1.087 154 T CA -1.174 60.975 62.100 0.082 0.000 1.009 154 T CB 1.384 70.026 68.868 -0.377 0.000 1.203 154 T HN 0.556 nan 8.240 nan 0.000 0.518 155 E N 0.636 120.960 120.200 0.207 0.000 2.467 155 E HA 0.069 4.416 4.350 -0.005 0.000 0.264 155 E C -0.394 176.206 176.600 -0.000 0.000 1.020 155 E CA -0.509 55.996 56.400 0.176 0.000 0.945 155 E CB 0.484 30.253 29.700 0.113 0.000 0.942 155 E HN 0.672 nan 8.360 nan 0.000 0.449 156 K N 2.153 122.526 120.400 -0.045 0.000 2.404 156 K HA 0.301 4.618 4.320 -0.005 0.000 0.257 156 K C 0.206 176.770 176.600 -0.060 0.000 1.026 156 K CA 0.127 56.369 56.287 -0.075 0.000 0.951 156 K CB 0.382 32.813 32.500 -0.114 0.000 1.203 156 K HN 0.841 nan 8.250 nan 0.000 0.446 157 G N 2.678 111.447 108.800 -0.051 0.000 2.225 157 G HA2 -0.299 3.657 3.960 -0.005 0.000 0.267 157 G HA3 -0.299 3.657 3.960 -0.005 0.000 0.267 157 G C 0.153 175.035 174.900 -0.030 0.000 1.024 157 G CA 0.470 45.545 45.100 -0.041 0.000 0.784 157 G HN 0.792 nan 8.290 nan 0.000 0.507 158 S N -1.953 113.734 115.700 -0.022 0.000 3.067 158 S HA -0.154 4.313 4.470 -0.005 0.000 0.272 158 S C -0.229 174.378 174.600 0.013 0.000 1.349 158 S CA 0.667 58.864 58.200 -0.005 0.000 0.914 158 S CB -1.408 61.787 63.200 -0.008 0.000 1.151 158 S HN 1.247 nan 8.310 nan 0.000 0.712 159 N N -0.181 118.528 118.700 0.015 0.000 2.369 159 N HA 0.418 5.154 4.740 -0.005 0.000 0.287 159 N C -1.885 173.654 175.510 0.049 0.000 1.067 159 N CA -0.228 52.837 53.050 0.024 0.000 0.888 159 N CB 1.657 40.129 38.487 -0.026 0.000 1.616 159 N HN 0.290 nan 8.380 nan 0.000 0.482 160 Y N 3.987 124.278 120.300 -0.015 0.000 2.787 160 Y HA 0.425 4.972 4.550 -0.006 0.000 0.352 160 Y C -2.272 173.654 175.900 0.043 0.000 1.027 160 Y CA -1.550 56.565 58.100 0.026 0.000 1.219 160 Y CB 0.977 39.509 38.460 0.120 0.000 1.110 160 Y HN 0.389 nan 8.280 nan 0.000 0.614 161 P HA 0.030 nan 4.420 nan 0.000 0.272 161 P C -0.543 176.880 177.300 0.204 0.000 1.230 161 P CA -0.140 62.984 63.100 0.040 0.000 0.788 161 P CB 0.848 32.491 31.700 -0.094 0.000 0.949 162 V N 0.924 120.957 119.914 0.199 0.000 2.681 162 V HA 0.109 4.226 4.120 -0.005 0.000 0.306 162 V C 0.881 177.120 176.094 0.243 0.000 1.077 162 V CA 0.359 62.786 62.300 0.211 0.000 1.224 162 V CB -0.834 31.088 31.823 0.165 0.000 0.879 162 V HN 0.678 nan 8.190 nan 0.000 0.494 163 A N 6.230 129.171 122.820 0.202 0.000 2.252 163 A HA 0.626 4.942 4.320 -0.005 0.000 0.309 163 A C 0.040 177.777 177.584 0.255 0.000 1.285 163 A CA -0.661 51.480 52.037 0.174 0.000 0.900 163 A CB 0.295 19.167 19.000 -0.213 0.000 1.157 163 A HN 0.863 nan 8.150 nan 0.000 0.536 164 K N 1.439 122.020 120.400 0.302 0.000 2.345 164 K HA 0.668 4.985 4.320 -0.005 0.000 0.255 164 K C -0.252 176.456 176.600 0.180 0.000 0.934 164 K CA -0.430 55.995 56.287 0.229 0.000 0.801 164 K CB 2.518 35.100 32.500 0.138 0.000 1.137 164 K HN 0.828 nan 8.250 nan 0.000 0.424 165 G N 0.782 109.713 108.800 0.218 0.000 2.760 165 G HA2 0.450 4.407 3.960 -0.005 0.000 0.296 165 G HA3 0.450 4.407 3.960 -0.005 0.000 0.296 165 G C -1.156 173.870 174.900 0.209 0.000 1.427 165 G CA -0.555 44.602 45.100 0.095 0.000 1.109 165 G HN 0.514 nan 8.290 nan 0.000 0.553 166 S N 0.316 116.082 115.700 0.109 0.000 2.667 166 S HA 0.848 5.315 4.470 -0.005 0.000 0.292 166 S C -1.479 173.226 174.600 0.175 0.000 1.126 166 S CA -1.041 57.229 58.200 0.116 0.000 0.881 166 S CB 2.400 65.618 63.200 0.031 0.000 1.132 166 S HN 1.477 nan 8.310 nan 0.000 0.492 167 Y N 1.475 121.784 120.300 0.016 0.000 2.330 167 Y HA 0.517 5.064 4.550 -0.006 0.000 0.324 167 Y C -1.197 174.708 175.900 0.009 0.000 1.093 167 Y CA -0.825 57.285 58.100 0.015 0.000 1.103 167 Y CB 1.293 39.778 38.460 0.042 0.000 1.183 167 Y HN 0.872 nan 8.280 nan 0.000 0.433 168 N N 4.518 122.859 118.700 -0.598 0.000 2.430 168 N HA 0.066 4.803 4.740 -0.005 0.000 0.265 168 N C -0.742 174.153 175.510 -1.026 0.000 1.100 168 N CA 0.058 52.777 53.050 -0.552 0.000 0.961 168 N CB 0.538 38.888 38.487 -0.229 0.000 1.075 168 N HN 0.734 nan 8.380 nan 0.000 0.478 169 N N 2.429 120.730 118.700 -0.665 0.000 2.466 169 N HA -0.010 4.727 4.740 -0.005 0.000 0.263 169 N C 0.176 175.474 175.510 -0.353 0.000 1.178 169 N CA 0.029 52.796 53.050 -0.472 0.000 0.983 169 N CB -0.122 38.261 38.487 -0.174 0.000 1.331 169 N HN 0.574 nan 8.380 nan 0.000 0.500 170 T N -1.430 112.982 114.554 -0.236 0.000 3.145 170 T HA 0.009 4.356 4.350 -0.005 0.000 0.255 170 T C 1.447 176.057 174.700 -0.151 0.000 1.039 170 T CA 0.146 62.184 62.100 -0.104 0.000 0.928 170 T CB -0.373 68.583 68.868 0.147 0.000 1.029 170 T HN 0.300 nan 8.240 nan 0.000 0.554 171 S N 0.907 116.519 115.700 -0.146 0.000 2.555 171 S HA 0.301 4.768 4.470 -0.005 0.000 0.230 171 S C 2.083 176.592 174.600 -0.152 0.000 0.978 171 S CA 0.463 58.621 58.200 -0.070 0.000 0.934 171 S CB -1.003 62.200 63.200 0.004 0.000 0.766 171 S HN 1.272 nan 8.310 nan 0.000 0.533 172 G N 0.044 108.606 108.800 -0.396 0.000 2.148 172 G HA2 -0.231 3.726 3.960 -0.005 0.000 0.254 172 G HA3 -0.231 3.726 3.960 -0.005 0.000 0.254 172 G C -0.210 174.555 174.900 -0.225 0.000 0.981 172 G CA 0.426 45.317 45.100 -0.347 0.000 0.670 172 G HN 0.640 nan 8.290 nan 0.000 0.528 173 E N -0.711 119.364 120.200 -0.208 0.000 2.390 173 E HA 0.333 4.680 4.350 -0.005 0.000 0.277 173 E C -0.102 176.444 176.600 -0.090 0.000 0.939 173 E CA -0.881 55.459 56.400 -0.100 0.000 0.769 173 E CB 1.254 30.951 29.700 -0.003 0.000 1.251 173 E HN 0.295 nan 8.360 nan 0.000 0.450 174 Q N 1.337 121.114 119.800 -0.037 0.000 2.369 174 Q HA 0.045 4.382 4.340 -0.005 0.000 0.295 174 Q C -0.536 175.493 176.000 0.049 0.000 1.075 174 Q CA 0.983 56.793 55.803 0.012 0.000 0.941 174 Q CB 0.615 29.386 28.738 0.054 0.000 1.260 174 Q HN 0.365 nan 8.270 nan 0.000 0.417 175 M N 3.467 123.122 119.600 0.093 0.000 2.259 175 M HA 0.284 4.761 4.480 -0.005 0.000 0.304 175 M C -1.636 174.794 176.300 0.217 0.000 1.019 175 M CA -1.046 54.333 55.300 0.132 0.000 0.922 175 M CB 1.149 33.832 32.600 0.137 0.000 1.600 175 M HN 0.546 nan 8.290 nan 0.000 0.433 176 L N 7.107 128.485 121.223 0.259 0.000 2.313 176 L HA 0.556 4.892 4.340 -0.005 0.000 0.282 176 L C -1.544 175.578 176.870 0.420 0.000 1.092 176 L CA 0.405 55.459 54.840 0.357 0.000 0.831 176 L CB 0.287 42.533 42.059 0.312 0.000 1.159 176 L HN 0.646 nan 8.230 nan 0.000 0.442 177 I N 6.258 127.107 120.570 0.466 0.000 2.509 177 I HA 0.444 4.611 4.170 -0.005 0.000 0.293 177 I C -0.544 175.945 176.117 0.621 0.000 1.020 177 I CA -0.588 61.007 61.300 0.492 0.000 1.088 177 I CB 1.944 40.218 38.000 0.456 0.000 1.267 177 I HN 0.528 nan 8.210 nan 0.000 0.430 178 I N 4.641 125.546 120.570 0.559 0.000 2.569 178 I HA 0.484 4.651 4.170 -0.005 0.000 0.296 178 I C -1.097 175.339 176.117 0.533 0.000 1.028 178 I CA -0.512 61.073 61.300 0.474 0.000 1.082 178 I CB 1.970 40.155 38.000 0.309 0.000 1.264 178 I HN 0.698 nan 8.210 nan 0.000 0.429 179 W N 4.086 125.523 121.300 0.227 0.000 3.038 179 W HA 0.906 5.562 4.660 -0.005 0.000 0.347 179 W C -0.972 175.574 176.519 0.045 0.000 1.219 179 W CA -0.952 56.474 57.345 0.133 0.000 1.142 179 W CB 1.023 30.582 29.460 0.165 0.000 1.484 179 W HN 0.582 nan 8.180 nan 0.000 0.586 180 G N 0.138 108.921 108.800 -0.028 0.000 2.660 180 G HA2 0.633 4.589 3.960 -0.005 0.000 0.294 180 G HA3 0.633 4.589 3.960 -0.005 0.000 0.294 180 G C -2.406 172.289 174.900 -0.341 0.000 1.369 180 G CA -1.054 43.709 45.100 -0.562 0.000 0.912 180 G HN 0.675 nan 8.290 nan 0.000 0.479 181 V N 1.335 120.961 119.914 -0.480 0.000 2.487 181 V HA 0.366 4.482 4.120 -0.005 0.000 0.298 181 V C -0.330 175.402 176.094 -0.602 0.000 1.028 181 V CA -0.858 61.195 62.300 -0.412 0.000 0.860 181 V CB 1.480 33.102 31.823 -0.336 0.000 0.991 181 V HN 0.850 nan 8.190 nan 0.000 0.427 182 H N 5.264 124.008 119.070 -0.544 0.000 2.620 182 H HA 0.335 4.888 4.556 -0.005 0.000 0.313 182 H C -0.977 174.143 175.328 -0.347 0.000 1.075 182 H CA -0.652 55.136 56.048 -0.434 0.000 1.397 182 H CB 0.705 30.335 29.762 -0.219 0.000 1.446 182 H HN 0.655 nan 8.280 nan 0.000 0.493 183 H N 6.816 125.633 119.070 -0.422 0.000 2.661 183 H HA 0.217 4.770 4.556 -0.005 0.000 0.290 183 H C -2.232 172.853 175.328 -0.405 0.000 1.082 183 H CA -2.232 53.626 56.048 -0.316 0.000 1.234 183 H CB 1.013 30.688 29.762 -0.145 0.000 1.387 183 H HN 0.569 nan 8.280 nan 0.000 0.476 184 P HA -0.041 nan 4.420 nan 0.000 0.271 184 P C 0.995 178.309 177.300 0.023 0.000 1.238 184 P CA 0.035 63.089 63.100 -0.078 0.000 0.794 184 P CB 1.199 32.944 31.700 0.074 0.000 0.959 185 N N -0.112 118.632 118.700 0.073 0.000 2.409 185 N HA -0.040 4.696 4.740 -0.005 0.000 0.174 185 N C -0.455 175.084 175.510 0.049 0.000 1.037 185 N CA 0.533 53.621 53.050 0.064 0.000 0.898 185 N CB 0.127 38.662 38.487 0.080 0.000 1.010 185 N HN 0.508 nan 8.380 nan 0.000 0.445 186 D N -2.737 117.697 120.400 0.056 0.000 2.639 186 D HA 0.086 4.723 4.640 -0.005 0.000 0.271 186 D C 0.162 176.493 176.300 0.051 0.000 1.254 186 D CA -0.721 53.306 54.000 0.045 0.000 0.810 186 D CB 0.434 41.258 40.800 0.039 0.000 1.351 186 D HN -0.088 nan 8.370 nan 0.000 0.427 187 E N -0.487 119.737 120.200 0.041 0.000 2.153 187 E HA -0.176 4.171 4.350 -0.005 0.000 0.194 187 E C 1.037 177.664 176.600 0.046 0.000 0.988 187 E CA 1.580 58.007 56.400 0.044 0.000 0.811 187 E CB -0.012 29.708 29.700 0.033 0.000 0.746 187 E HN 0.558 nan 8.360 nan 0.000 0.466 188 T N 0.685 115.261 114.554 0.037 0.000 2.746 188 T HA -0.195 4.152 4.350 -0.005 0.000 0.267 188 T C 1.696 176.415 174.700 0.031 0.000 1.039 188 T CA 1.510 63.627 62.100 0.029 0.000 1.142 188 T CB -0.231 68.650 68.868 0.022 0.000 0.866 188 T HN 0.340 nan 8.240 nan 0.000 0.444 189 E N 0.726 120.956 120.200 0.049 0.000 2.085 189 E HA -0.272 4.075 4.350 -0.005 0.000 0.194 189 E C 2.308 178.949 176.600 0.068 0.000 0.994 189 E CA 1.334 57.771 56.400 0.062 0.000 0.801 189 E CB -0.113 29.653 29.700 0.111 0.000 0.743 189 E HN 0.370 nan 8.360 nan 0.000 0.453 190 Q N 0.876 120.745 119.800 0.115 0.000 2.112 190 Q HA -0.192 4.144 4.340 -0.005 0.000 0.206 190 Q C 2.023 178.101 176.000 0.130 0.000 0.987 190 Q CA 1.971 57.891 55.803 0.195 0.000 0.858 190 Q CB -0.063 28.769 28.738 0.156 0.000 0.905 190 Q HN 0.215 nan 8.270 nan 0.000 0.420 191 R N -0.892 119.641 120.500 0.055 0.000 2.075 191 R HA -0.022 4.314 4.340 -0.005 0.000 0.226 191 R C 2.273 178.555 176.300 -0.030 0.000 1.114 191 R CA 1.667 57.782 56.100 0.025 0.000 0.972 191 R CB -0.327 29.985 30.300 0.021 0.000 0.869 191 R HN 0.492 nan 8.270 nan 0.000 0.437 192 T N -0.537 113.982 114.554 -0.058 0.000 3.051 192 T HA 0.012 4.359 4.350 -0.005 0.000 0.269 192 T C 1.771 176.349 174.700 -0.202 0.000 1.127 192 T CA 0.732 62.773 62.100 -0.099 0.000 1.107 192 T CB 0.013 68.834 68.868 -0.079 0.000 0.898 192 T HN 0.119 nan 8.240 nan 0.000 0.517 193 L N -1.784 119.245 121.223 -0.323 0.000 2.425 193 L HA 0.321 4.658 4.340 -0.005 0.000 0.215 193 L C 1.185 177.597 176.870 -0.763 0.000 1.065 193 L CA 0.536 54.949 54.840 -0.712 0.000 0.842 193 L CB 0.312 41.706 42.059 -1.109 0.000 1.033 193 L HN 0.251 nan 8.230 nan 0.000 0.474 194 Y N -2.776 117.503 120.300 -0.035 0.000 2.666 194 Y HA 0.179 4.725 4.550 -0.005 0.000 0.260 194 Y C 1.289 177.144 175.900 -0.075 0.000 1.089 194 Y CA -0.473 57.554 58.100 -0.122 0.000 1.246 194 Y CB 0.627 38.902 38.460 -0.309 0.000 1.353 194 Y HN -0.094 nan 8.280 nan 0.000 0.558 195 Q N 0.000 119.845 119.800 0.075 0.000 1.970 195 Q HA -0.293 4.044 4.340 -0.005 0.000 0.173 195 Q C -0.406 175.628 176.000 0.055 0.000 2.933 195 Q CA 2.195 58.036 55.803 0.062 0.000 0.186 195 Q CB -1.544 27.246 28.738 0.086 0.000 0.204 195 Q HN 0.664 nan 8.270 nan 0.000 0.365 196 N N -0.124 118.604 118.700 0.047 0.000 2.399 196 N HA 0.263 5.000 4.740 -0.005 0.000 0.250 196 N C 1.158 176.680 175.510 0.020 0.000 1.272 196 N CA 0.372 53.437 53.050 0.024 0.000 0.928 196 N CB 0.685 39.170 38.487 -0.002 0.000 1.158 196 N HN 0.088 nan 8.380 nan 0.000 0.463 197 V N -1.022 118.905 119.914 0.021 0.000 3.090 197 V HA 0.261 4.377 4.120 -0.005 0.000 0.237 197 V C 1.256 177.361 176.094 0.019 0.000 1.209 197 V CA 0.355 62.670 62.300 0.026 0.000 1.209 197 V CB -0.108 31.733 31.823 0.031 0.000 0.971 197 V HN 0.794 nan 8.190 nan 0.000 0.477 198 G N 3.031 111.847 108.800 0.028 0.000 3.506 198 G HA2 0.410 4.367 3.960 -0.005 0.000 0.268 198 G HA3 0.410 4.367 3.960 -0.005 0.000 0.268 198 G C 0.385 175.324 174.900 0.065 0.000 0.959 198 G CA 0.530 45.656 45.100 0.043 0.000 1.823 198 G HN 0.492 nan 8.290 nan 0.000 0.615 199 T N -1.097 113.463 114.554 0.011 0.000 2.862 199 T HA 0.729 5.076 4.350 -0.005 0.000 0.276 199 T C -0.316 174.420 174.700 0.060 0.000 0.974 199 T CA -0.709 61.363 62.100 -0.048 0.000 0.966 199 T CB 1.445 70.165 68.868 -0.246 0.000 1.072 199 T HN 0.723 nan 8.240 nan 0.000 0.538 200 Y N -2.393 117.863 120.300 -0.075 0.000 2.609 200 Y HA 0.717 5.264 4.550 -0.005 0.000 0.336 200 Y C -1.866 174.010 175.900 -0.040 0.000 1.129 200 Y CA -1.651 56.424 58.100 -0.042 0.000 1.040 200 Y CB 0.869 39.322 38.460 -0.012 0.000 1.310 200 Y HN 0.530 nan 8.280 nan 0.000 0.460 201 V N 2.294 122.279 119.914 0.118 0.000 2.487 201 V HA 0.620 4.736 4.120 -0.005 0.000 0.298 201 V C -0.737 175.476 176.094 0.198 0.000 1.028 201 V CA -0.464 61.886 62.300 0.083 0.000 0.860 201 V CB 1.622 33.480 31.823 0.059 0.000 0.991 201 V HN 0.840 nan 8.190 nan 0.000 0.427 202 S N 3.612 119.423 115.700 0.184 0.000 2.561 202 S HA 0.807 5.273 4.470 -0.005 0.000 0.303 202 S C -0.945 173.626 174.600 -0.048 0.000 1.110 202 S CA -0.419 57.855 58.200 0.123 0.000 1.034 202 S CB 1.554 64.880 63.200 0.209 0.000 1.010 202 S HN 0.470 nan 8.310 nan 0.000 0.482 203 V N 3.267 123.068 119.914 -0.188 0.000 2.588 203 V HA 0.877 4.994 4.120 -0.005 0.000 0.304 203 V C 0.468 176.354 176.094 -0.347 0.000 1.042 203 V CA -0.530 61.480 62.300 -0.483 0.000 0.877 203 V CB 1.722 32.977 31.823 -0.946 0.000 0.996 203 V HN 0.934 nan 8.190 nan 0.000 0.425 204 G N 1.967 110.546 108.800 -0.368 0.000 2.620 204 G HA2 0.829 4.786 3.960 -0.005 0.000 0.301 204 G HA3 0.829 4.786 3.960 -0.005 0.000 0.301 204 G C -0.611 174.160 174.900 -0.216 0.000 1.347 204 G CA 0.069 45.034 45.100 -0.225 0.000 0.971 204 G HN 0.907 nan 8.290 nan 0.000 0.488 205 T N -2.665 111.810 114.554 -0.132 0.000 2.618 205 T HA 0.489 4.836 4.350 -0.005 0.000 0.293 205 T C 1.249 175.919 174.700 -0.050 0.000 1.093 205 T CA 0.242 62.288 62.100 -0.089 0.000 1.061 205 T CB 1.011 69.839 68.868 -0.066 0.000 1.498 205 T HN 0.304 nan 8.240 nan 0.000 0.494 206 S N -0.115 115.569 115.700 -0.026 0.000 2.447 206 S HA 0.040 4.507 4.470 -0.005 0.000 0.233 206 S C 1.528 176.124 174.600 -0.007 0.000 1.006 206 S CA 1.387 59.580 58.200 -0.011 0.000 0.957 206 S CB -0.500 62.703 63.200 0.004 0.000 0.773 206 S HN 0.794 nan 8.310 nan 0.000 0.507 207 T N 0.482 115.032 114.554 -0.007 0.000 3.019 207 T HA 0.327 4.674 4.350 -0.005 0.000 0.247 207 T C 0.018 174.714 174.700 -0.006 0.000 0.992 207 T CA -0.227 61.873 62.100 0.001 0.000 1.036 207 T CB 0.116 68.992 68.868 0.014 0.000 1.063 207 T HN 0.120 nan 8.240 nan 0.000 0.476 208 L N 3.134 124.347 121.223 -0.016 0.000 2.276 208 L HA 0.640 4.977 4.340 -0.005 0.000 0.286 208 L C -0.754 176.093 176.870 -0.039 0.000 1.061 208 L CA -0.360 54.470 54.840 -0.016 0.000 0.807 208 L CB 0.924 42.978 42.059 -0.010 0.000 1.177 208 L HN -0.017 nan 8.230 nan 0.000 0.429 209 N N 4.408 123.096 118.700 -0.019 0.000 2.461 209 N HA 0.482 5.218 4.740 -0.005 0.000 0.284 209 N C -1.641 173.870 175.510 0.002 0.000 1.049 209 N CA -0.576 52.458 53.050 -0.026 0.000 0.889 209 N CB 1.060 39.535 38.487 -0.021 0.000 1.365 209 N HN 0.626 nan 8.380 nan 0.000 0.499 210 K N 2.408 122.809 120.400 0.002 0.000 2.535 210 K HA 0.432 4.748 4.320 -0.005 0.000 0.251 210 K C -1.540 175.094 176.600 0.057 0.000 0.942 210 K CA -0.686 55.634 56.287 0.056 0.000 0.798 210 K CB 1.426 34.015 32.500 0.149 0.000 1.267 210 K HN 0.504 nan 8.250 nan 0.000 0.434 211 R N 2.659 123.200 120.500 0.067 0.000 2.435 211 R HA 0.369 4.706 4.340 -0.005 0.000 0.308 211 R C -1.277 175.086 176.300 0.106 0.000 0.975 211 R CA -0.370 55.780 56.100 0.084 0.000 0.867 211 R CB 1.544 31.857 30.300 0.022 0.000 1.171 211 R HN 0.644 nan 8.270 nan 0.000 0.470 212 S N 1.641 117.429 115.700 0.147 0.000 2.617 212 S HA 0.439 4.905 4.470 -0.005 0.000 0.283 212 S C -0.249 174.427 174.600 0.126 0.000 1.189 212 S CA -0.645 57.634 58.200 0.132 0.000 1.036 212 S CB 1.807 65.095 63.200 0.147 0.000 1.014 212 S HN 0.669 nan 8.310 nan 0.000 0.522 213 T N -0.302 114.316 114.554 0.106 0.000 2.863 213 T HA 0.638 4.985 4.350 -0.005 0.000 0.285 213 T C -3.197 171.567 174.700 0.108 0.000 1.009 213 T CA -2.510 59.645 62.100 0.092 0.000 0.989 213 T CB 1.045 69.959 68.868 0.076 0.000 1.004 213 T HN 0.186 nan 8.240 nan 0.000 0.455 214 P HA 0.314 nan 4.420 nan 0.000 0.268 214 P C -0.813 176.584 177.300 0.162 0.000 1.205 214 P CA -0.254 62.955 63.100 0.182 0.000 0.771 214 P CB 0.265 31.986 31.700 0.035 0.000 0.858 215 D N 2.664 123.152 120.400 0.148 0.000 2.518 215 D HA 0.223 4.859 4.640 -0.005 0.000 0.230 215 D C 0.138 176.397 176.300 -0.068 0.000 1.138 215 D CA -0.035 53.894 54.000 -0.119 0.000 0.964 215 D CB -0.351 40.209 40.800 -0.400 0.000 1.011 215 D HN 0.234 nan 8.370 nan 0.000 0.517 216 I N 1.879 122.449 120.570 -0.001 0.000 2.421 216 I HA 0.358 4.525 4.170 -0.005 0.000 0.291 216 I C 0.598 176.711 176.117 -0.007 0.000 1.089 216 I CA 0.005 61.312 61.300 0.011 0.000 1.354 216 I CB 0.367 38.384 38.000 0.028 0.000 1.413 216 I HN 0.217 nan 8.210 nan 0.000 0.513 217 A N 4.504 127.319 122.820 -0.009 0.000 2.602 217 A HA 0.698 5.015 4.320 -0.005 0.000 0.290 217 A C -0.501 177.085 177.584 0.004 0.000 1.114 217 A CA -0.568 51.463 52.037 -0.010 0.000 0.683 217 A CB 1.498 20.480 19.000 -0.030 0.000 1.281 217 A HN 0.453 nan 8.150 nan 0.000 0.416 218 T N 1.534 116.091 114.554 0.005 0.000 2.817 218 T HA 0.599 4.946 4.350 -0.005 0.000 0.293 218 T C -0.065 174.641 174.700 0.009 0.000 0.964 218 T CA 0.053 62.160 62.100 0.011 0.000 1.085 218 T CB 0.116 68.991 68.868 0.011 0.000 0.921 218 T HN 0.602 nan 8.240 nan 0.000 0.502 219 R N 2.607 123.116 120.500 0.015 0.000 2.799 219 R HA 0.543 4.880 4.340 -0.005 0.000 0.270 219 R C -2.908 173.401 176.300 0.016 0.000 1.010 219 R CA -2.057 54.052 56.100 0.014 0.000 0.916 219 R CB 0.430 30.741 30.300 0.018 0.000 1.228 219 R HN 0.362 nan 8.270 nan 0.000 0.469 220 P HA 0.107 nan 4.420 nan 0.000 0.272 220 P C -1.020 176.287 177.300 0.011 0.000 1.230 220 P CA -0.423 62.684 63.100 0.012 0.000 0.788 220 P CB 0.535 32.242 31.700 0.011 0.000 0.949 221 K N 0.663 121.068 120.400 0.008 0.000 2.276 221 K HA 0.381 4.698 4.320 -0.005 0.000 0.283 221 K C -0.759 175.838 176.600 -0.004 0.000 1.044 221 K CA -0.519 55.768 56.287 0.001 0.000 0.944 221 K CB 0.692 33.192 32.500 -0.001 0.000 1.012 221 K HN 0.145 nan 8.250 nan 0.000 0.472 222 V N 4.307 124.213 119.914 -0.014 0.000 2.444 222 V HA 0.086 4.203 4.120 -0.005 0.000 0.294 222 V C -0.223 175.848 176.094 -0.039 0.000 1.022 222 V CA -0.901 61.391 62.300 -0.014 0.000 0.850 222 V CB 1.247 33.070 31.823 -0.001 0.000 0.992 222 V HN 0.874 nan 8.190 nan 0.000 0.426 223 N N 3.851 122.534 118.700 -0.029 0.000 2.725 223 N HA -0.211 4.526 4.740 -0.005 0.000 0.249 223 N C 1.122 176.602 175.510 -0.050 0.000 1.103 223 N CA 1.597 54.624 53.050 -0.039 0.000 0.707 223 N CB -1.255 37.200 38.487 -0.053 0.000 1.043 223 N HN 1.574 nan 8.380 nan 0.000 0.553 224 G N -1.655 107.124 108.800 -0.034 0.000 2.148 224 G HA2 -0.305 3.652 3.960 -0.005 0.000 0.254 224 G HA3 -0.305 3.652 3.960 -0.005 0.000 0.254 224 G C -0.171 174.709 174.900 -0.034 0.000 0.981 224 G CA 0.543 45.628 45.100 -0.026 0.000 0.670 224 G HN 0.448 nan 8.290 nan 0.000 0.528 225 L N -0.279 120.906 121.223 -0.063 0.000 2.362 225 L HA 0.649 4.986 4.340 -0.005 0.000 0.275 225 L C 1.488 178.344 176.870 -0.024 0.000 0.998 225 L CA -0.221 54.575 54.840 -0.073 0.000 0.820 225 L CB 1.905 43.815 42.059 -0.248 0.000 1.270 225 L HN 0.087 nan 8.230 nan 0.000 0.415 226 G N 0.736 109.551 108.800 0.024 0.000 2.683 226 G HA2 -0.030 3.927 3.960 -0.005 0.000 0.213 226 G HA3 -0.030 3.927 3.960 -0.005 0.000 0.213 226 G C 0.625 175.569 174.900 0.073 0.000 1.142 226 G CA 0.249 45.374 45.100 0.042 0.000 0.793 226 G HN 0.581 nan 8.290 nan 0.000 0.534 227 S N 0.082 115.857 115.700 0.125 0.000 2.645 227 S HA 0.766 5.233 4.470 -0.005 0.000 0.266 227 S C -0.156 174.602 174.600 0.264 0.000 1.258 227 S CA -0.592 57.730 58.200 0.204 0.000 0.990 227 S CB 1.684 65.119 63.200 0.392 0.000 0.967 227 S HN 0.165 nan 8.310 nan 0.000 0.556 228 R N -0.291 120.391 120.500 0.303 0.000 2.707 228 R HA 0.458 4.795 4.340 -0.005 0.000 0.272 228 R C -1.377 175.075 176.300 0.252 0.000 1.011 228 R CA -0.552 55.742 56.100 0.323 0.000 0.893 228 R CB 1.827 32.259 30.300 0.220 0.000 1.233 228 R HN 0.695 nan 8.270 nan 0.000 0.464 229 M N 1.383 121.096 119.600 0.187 0.000 2.253 229 M HA 0.311 4.787 4.480 -0.005 0.000 0.314 229 M C -0.309 175.789 176.300 -0.336 0.000 1.019 229 M CA -0.407 54.762 55.300 -0.219 0.000 0.932 229 M CB 2.404 34.779 32.600 -0.375 0.000 1.606 229 M HN 0.420 nan 8.290 nan 0.000 0.430 230 E N 3.844 123.757 120.200 -0.478 0.000 2.092 230 E HA 0.417 4.763 4.350 -0.005 0.000 0.271 230 E C -1.648 174.580 176.600 -0.619 0.000 0.919 230 E CA -0.396 55.808 56.400 -0.326 0.000 0.760 230 E CB 0.918 30.584 29.700 -0.057 0.000 1.106 230 E HN 0.450 nan 8.360 nan 0.000 0.408 231 F N 2.044 121.704 119.950 -0.484 0.000 2.397 231 F HA 0.381 4.905 4.527 -0.005 0.000 0.331 231 F C 0.588 175.850 175.800 -0.897 0.000 1.090 231 F CA -0.326 57.194 58.000 -0.800 0.000 1.065 231 F CB 1.959 40.268 39.000 -1.151 0.000 1.184 231 F HN 0.292 nan 8.300 nan 0.000 0.499 232 S N 1.913 117.090 115.700 -0.872 0.000 2.671 232 S HA 0.604 5.071 4.470 -0.005 0.000 0.299 232 S C -1.534 172.593 174.600 -0.788 0.000 1.116 232 S CA -0.750 56.918 58.200 -0.887 0.000 0.912 232 S CB 2.154 64.664 63.200 -1.149 0.000 1.130 232 S HN 0.701 nan 8.310 nan 0.000 0.501 233 W N -0.054 120.947 121.300 -0.497 0.000 3.075 233 W HA 0.769 5.425 4.660 -0.005 0.000 0.334 233 W C -1.400 175.251 176.519 0.219 0.000 1.243 233 W CA -0.668 56.656 57.345 -0.036 0.000 1.170 233 W CB 0.904 30.484 29.460 0.199 0.000 1.452 233 W HN 0.686 nan 8.180 nan 0.000 0.572 234 T N 1.006 115.929 114.554 0.615 0.000 2.840 234 T HA 0.502 4.849 4.350 -0.005 0.000 0.317 234 T C -1.758 173.240 174.700 0.497 0.000 1.401 234 T CA -0.660 61.666 62.100 0.377 0.000 1.028 234 T CB 1.585 70.646 68.868 0.322 0.000 1.317 234 T HN 0.468 nan 8.240 nan 0.000 0.495 235 L N 3.668 125.112 121.223 0.369 0.000 2.255 235 L HA 0.494 4.831 4.340 -0.005 0.000 0.289 235 L C -0.491 176.498 176.870 0.199 0.000 1.046 235 L CA -0.921 54.105 54.840 0.311 0.000 0.816 235 L CB 1.136 43.371 42.059 0.294 0.000 1.197 235 L HN 0.475 nan 8.230 nan 0.000 0.427 236 L N 4.263 125.597 121.223 0.186 0.000 2.283 236 L HA 0.273 4.609 4.340 -0.005 0.000 0.287 236 L C 0.122 177.033 176.870 0.068 0.000 1.073 236 L CA 0.073 54.985 54.840 0.120 0.000 0.822 236 L CB 0.366 42.512 42.059 0.144 0.000 1.186 236 L HN 0.425 nan 8.230 nan 0.000 0.436 237 D N 4.154 124.579 120.400 0.042 0.000 2.362 237 D HA 0.099 4.735 4.640 -0.005 0.000 0.238 237 D C 0.367 176.625 176.300 -0.070 0.000 1.212 237 D CA 0.313 54.318 54.000 0.008 0.000 0.902 237 D CB 0.479 41.297 40.800 0.029 0.000 1.180 237 D HN 0.500 nan 8.370 nan 0.000 0.445 238 M N 0.500 120.006 119.600 -0.156 0.000 2.252 238 M HA -0.012 4.464 4.480 -0.005 0.000 0.348 238 M C 0.115 176.223 176.300 -0.319 0.000 1.334 238 M CA 0.625 55.643 55.300 -0.470 0.000 1.071 238 M CB 0.056 32.280 32.600 -0.627 0.000 1.763 238 M HN 0.606 nan 8.290 nan 0.000 0.452 239 W N -0.424 120.856 121.300 -0.033 0.000 2.560 239 W HA -0.245 4.412 4.660 -0.005 0.000 0.279 239 W C 0.010 176.489 176.519 -0.067 0.000 1.090 239 W CA 0.106 57.417 57.345 -0.057 0.000 0.535 239 W CB -1.566 27.872 29.460 -0.036 0.000 2.121 239 W HN 0.558 nan 8.180 nan 0.000 1.314 240 D N -0.018 120.419 120.400 0.061 0.000 2.268 240 D HA 0.575 5.212 4.640 -0.005 0.000 0.249 240 D C 0.109 176.381 176.300 -0.047 0.000 1.008 240 D CA -0.013 53.999 54.000 0.021 0.000 0.939 240 D CB 1.426 42.236 40.800 0.018 0.000 1.170 240 D HN -0.163 nan 8.370 nan 0.000 0.468 241 T N 1.634 116.158 114.554 -0.050 0.000 2.885 241 T HA 0.491 4.837 4.350 -0.005 0.000 0.285 241 T C -0.440 174.212 174.700 -0.081 0.000 1.019 241 T CA -0.535 61.515 62.100 -0.083 0.000 1.010 241 T CB 0.776 69.600 68.868 -0.073 0.000 1.022 241 T HN 0.333 nan 8.240 nan 0.000 0.466 242 I N 3.154 123.673 120.570 -0.084 0.000 2.404 242 I HA 0.452 4.618 4.170 -0.005 0.000 0.293 242 I C -0.926 175.032 176.117 -0.266 0.000 0.992 242 I CA -0.754 60.425 61.300 -0.202 0.000 1.149 242 I CB 0.914 38.789 38.000 -0.209 0.000 1.315 242 I HN 0.458 nan 8.210 nan 0.000 0.446 243 N N 7.572 126.049 118.700 -0.370 0.000 2.407 243 N HA 0.388 5.125 4.740 -0.005 0.000 0.277 243 N C -1.498 173.762 175.510 -0.416 0.000 0.995 243 N CA -0.227 52.663 53.050 -0.267 0.000 0.903 243 N CB 1.637 40.045 38.487 -0.132 0.000 1.218 243 N HN 0.348 nan 8.380 nan 0.000 0.487 244 F N 0.720 120.654 119.950 -0.027 0.000 2.421 244 F HA 0.380 4.904 4.527 -0.006 0.000 0.337 244 F C 0.821 176.643 175.800 0.037 0.000 1.105 244 F CA -0.540 57.439 58.000 -0.035 0.000 1.049 244 F CB 1.721 40.732 39.000 0.018 0.000 1.139 244 F HN 0.274 nan 8.300 nan 0.000 0.479 245 E N 1.746 122.070 120.200 0.207 0.000 2.304 245 E HA 0.527 4.873 4.350 -0.005 0.000 0.277 245 E C -1.774 174.883 176.600 0.095 0.000 0.898 245 E CA -0.473 56.034 56.400 0.178 0.000 0.764 245 E CB 2.034 31.851 29.700 0.194 0.000 1.216 245 E HN 0.565 nan 8.360 nan 0.000 0.419 246 S N 1.516 117.192 115.700 -0.040 0.000 2.542 246 S HA 0.242 4.709 4.470 -0.005 0.000 0.276 246 S C -0.054 174.373 174.600 -0.288 0.000 1.148 246 S CA -0.074 57.933 58.200 -0.321 0.000 0.886 246 S CB 1.412 64.509 63.200 -0.171 0.000 1.109 246 S HN 0.580 nan 8.310 nan 0.000 0.458 247 T N 0.468 114.634 114.554 -0.646 0.000 3.122 247 T HA 0.597 4.944 4.350 -0.005 0.000 0.250 247 T C 0.868 175.247 174.700 -0.535 0.000 1.067 247 T CA 0.299 62.210 62.100 -0.315 0.000 0.966 247 T CB -0.208 68.478 68.868 -0.304 0.000 1.002 247 T HN 1.519 nan 8.240 nan 0.000 0.542 248 G N 0.695 109.093 108.800 -0.670 0.000 2.337 248 G HA2 0.297 4.254 3.960 -0.005 0.000 0.310 248 G HA3 0.297 4.254 3.960 -0.005 0.000 0.310 248 G C -0.336 174.050 174.900 -0.856 0.000 1.534 248 G CA -0.410 44.018 45.100 -1.121 0.000 0.982 248 G HN 0.026 nan 8.290 nan 0.000 0.672 249 N N -2.284 115.691 118.700 -1.208 0.000 2.979 249 N HA -0.177 4.559 4.740 -0.005 0.000 0.234 249 N C 0.355 175.668 175.510 -0.329 0.000 0.938 249 N CA 1.059 53.624 53.050 -0.808 0.000 0.961 249 N CB -0.692 37.428 38.487 -0.612 0.000 1.089 249 N HN 1.050 nan 8.380 nan 0.000 0.576 250 L N 2.540 123.620 121.223 -0.238 0.000 2.319 250 L HA 0.367 4.704 4.340 -0.005 0.000 0.280 250 L C -0.030 176.760 176.870 -0.133 0.000 1.099 250 L CA -0.071 54.679 54.840 -0.149 0.000 0.828 250 L CB 0.454 42.421 42.059 -0.153 0.000 1.150 250 L HN -0.013 nan 8.230 nan 0.000 0.442 251 I N 6.300 126.788 120.570 -0.136 0.000 2.307 251 I HA 0.394 4.560 4.170 -0.005 0.000 0.287 251 I C 0.560 176.651 176.117 -0.043 0.000 1.054 251 I CA -0.357 60.883 61.300 -0.100 0.000 1.218 251 I CB 0.123 38.035 38.000 -0.147 0.000 1.398 251 I HN 0.761 nan 8.210 nan 0.000 0.475 252 A N 9.431 132.173 122.820 -0.131 0.000 2.302 252 A HA 0.799 5.116 4.320 -0.005 0.000 0.285 252 A C -2.421 175.135 177.584 -0.046 0.000 1.105 252 A CA -1.287 50.618 52.037 -0.220 0.000 0.816 252 A CB 0.212 19.009 19.000 -0.340 0.000 1.067 252 A HN 0.400 nan 8.150 nan 0.000 0.489 253 P HA 0.207 nan 4.420 nan 0.000 0.275 253 P C 0.084 177.405 177.300 0.034 0.000 1.228 253 P CA -0.044 63.090 63.100 0.057 0.000 0.786 253 P CB 0.980 32.741 31.700 0.102 0.000 0.927 254 E N 0.821 121.034 120.200 0.022 0.000 2.372 254 E HA 0.041 4.388 4.350 -0.005 0.000 0.201 254 E C -0.414 175.885 176.600 -0.502 0.000 0.938 254 E CA 0.231 56.516 56.400 -0.192 0.000 0.944 254 E CB 0.255 29.838 29.700 -0.196 0.000 0.937 254 E HN 0.436 nan 8.360 nan 0.000 0.495 255 Y N -1.099 119.118 120.300 -0.138 0.000 2.598 255 Y HA 0.649 5.196 4.550 -0.005 0.000 0.340 255 Y C 0.524 176.195 175.900 -0.383 0.000 1.038 255 Y CA -0.705 57.206 58.100 -0.314 0.000 1.100 255 Y CB 2.134 40.337 38.460 -0.429 0.000 1.281 255 Y HN -0.079 nan 8.280 nan 0.000 0.488 256 G N 0.170 108.755 108.800 -0.357 0.000 2.658 256 G HA2 0.666 4.623 3.960 -0.005 0.000 0.292 256 G HA3 0.666 4.623 3.960 -0.005 0.000 0.292 256 G C -2.183 172.330 174.900 -0.646 0.000 1.320 256 G CA -0.761 44.143 45.100 -0.328 0.000 0.933 256 G HN 0.324 nan 8.290 nan 0.000 0.476 257 F N 0.657 120.530 119.950 -0.130 0.000 2.434 257 F HA 0.418 4.942 4.527 -0.005 0.000 0.355 257 F C 0.644 176.255 175.800 -0.316 0.000 1.115 257 F CA -0.831 56.943 58.000 -0.376 0.000 1.010 257 F CB 2.117 40.810 39.000 -0.511 0.000 1.234 257 F HN 0.076 nan 8.300 nan 0.000 0.439 258 K N 4.104 124.379 120.400 -0.208 0.000 2.453 258 K HA 0.294 4.611 4.320 -0.005 0.000 0.280 258 K C -0.573 175.941 176.600 -0.143 0.000 1.045 258 K CA 0.356 56.571 56.287 -0.120 0.000 1.059 258 K CB 0.759 33.207 32.500 -0.085 0.000 0.901 258 K HN 0.643 nan 8.250 nan 0.000 0.475 259 I N 1.532 122.108 120.570 0.009 0.000 2.499 259 I HA 0.165 4.331 4.170 -0.005 0.000 0.288 259 I C -1.277 174.886 176.117 0.076 0.000 1.048 259 I CA -0.224 61.127 61.300 0.085 0.000 1.062 259 I CB 1.837 39.951 38.000 0.191 0.000 1.238 259 I HN 0.466 nan 8.210 nan 0.000 0.426 260 S N 7.820 123.561 115.700 0.069 0.000 2.659 260 S HA 0.577 5.044 4.470 -0.005 0.000 0.312 260 S C -1.123 173.475 174.600 -0.004 0.000 1.114 260 S CA -0.694 57.534 58.200 0.047 0.000 1.063 260 S CB 0.586 63.830 63.200 0.074 0.000 0.996 260 S HN 0.671 nan 8.310 nan 0.000 0.478 261 K N 3.333 123.724 120.400 -0.015 0.000 2.385 261 K HA 0.799 5.116 4.320 -0.005 0.000 0.248 261 K C -0.007 176.571 176.600 -0.037 0.000 0.955 261 K CA -0.985 55.269 56.287 -0.054 0.000 0.816 261 K CB 2.254 34.715 32.500 -0.065 0.000 1.250 261 K HN 0.703 nan 8.250 nan 0.000 0.434 262 R N -0.107 120.359 120.500 -0.055 0.000 1.555 262 R HA -0.074 4.262 4.340 -0.005 0.000 0.009 262 R C -0.108 176.127 176.300 -0.109 0.000 0.955 262 R CA 0.905 56.949 56.100 -0.093 0.000 2.064 262 R CB -1.413 28.809 30.300 -0.130 0.000 0.250 262 R HN 0.916 nan 8.270 nan 0.000 0.719 263 G N 0.204 108.926 108.800 -0.131 0.000 3.842 263 G HA2 0.260 4.217 3.960 -0.005 0.000 0.153 263 G HA3 0.260 4.217 3.960 -0.005 0.000 0.153 263 G C -0.431 174.384 174.900 -0.141 0.000 1.165 263 G CA 0.961 45.966 45.100 -0.157 0.000 0.819 263 G HN 1.005 nan 8.290 nan 0.000 0.717 264 S N -0.991 114.626 115.700 -0.139 0.000 3.152 264 S HA 0.044 4.511 4.470 -0.005 0.000 0.857 264 S C 0.289 174.842 174.600 -0.079 0.000 1.044 264 S CA 1.435 59.542 58.200 -0.154 0.000 1.231 264 S CB -0.775 62.343 63.200 -0.136 0.000 0.871 264 S HN 1.768 nan 8.310 nan 0.000 0.252 265 S N 3.449 119.108 115.700 -0.069 0.000 4.057 265 S HA 0.970 5.437 4.470 -0.005 0.000 0.197 265 S C 0.388 175.011 174.600 0.038 0.000 1.154 265 S CA 0.903 59.188 58.200 0.141 0.000 1.556 265 S CB 0.950 64.288 63.200 0.231 0.000 1.405 265 S HN 2.290 nan 8.310 nan 0.000 0.786 266 G N 0.169 109.000 108.800 0.051 0.000 2.495 266 G HA2 0.541 4.498 3.960 -0.005 0.000 0.294 266 G HA3 0.541 4.498 3.960 -0.005 0.000 0.294 266 G C -2.026 172.882 174.900 0.013 0.000 1.397 266 G CA -0.722 44.383 45.100 0.007 0.000 0.790 266 G HN 0.659 nan 8.290 nan 0.000 0.486 267 I N 0.700 121.251 120.570 -0.032 0.000 2.412 267 I HA 0.495 4.661 4.170 -0.005 0.000 0.296 267 I C -0.062 176.030 176.117 -0.040 0.000 0.987 267 I CA -0.658 60.614 61.300 -0.048 0.000 1.180 267 I CB 2.046 39.978 38.000 -0.112 0.000 1.340 267 I HN 0.463 nan 8.210 nan 0.000 0.455 268 M N 6.490 126.084 119.600 -0.010 0.000 2.149 268 M HA 0.373 4.849 4.480 -0.005 0.000 0.342 268 M C -1.120 175.143 176.300 -0.061 0.000 1.068 268 M CA -0.660 54.617 55.300 -0.037 0.000 0.991 268 M CB 0.711 33.313 32.600 0.003 0.000 1.596 268 M HN 0.269 nan 8.290 nan 0.000 0.439 269 K N 3.601 123.957 120.400 -0.073 0.000 2.312 269 K HA 0.444 4.761 4.320 -0.005 0.000 0.287 269 K C -0.469 176.086 176.600 -0.075 0.000 1.062 269 K CA -0.089 56.156 56.287 -0.069 0.000 0.934 269 K CB 1.024 33.494 32.500 -0.051 0.000 1.027 269 K HN 0.808 nan 8.250 nan 0.000 0.478 270 T N 0.699 115.209 114.554 -0.073 0.000 2.786 270 T HA 0.228 4.575 4.350 -0.005 0.000 0.316 270 T C -0.314 174.347 174.700 -0.064 0.000 1.503 270 T CA -0.481 61.576 62.100 -0.071 0.000 1.019 270 T CB 1.001 69.824 68.868 -0.075 0.000 1.415 270 T HN 0.464 nan 8.240 nan 0.000 0.496 271 E N 0.679 120.846 120.200 -0.055 0.000 2.431 271 E HA 0.223 4.570 4.350 -0.005 0.000 0.200 271 E C 1.174 177.744 176.600 -0.051 0.000 0.995 271 E CA 0.105 56.475 56.400 -0.050 0.000 0.915 271 E CB 0.318 29.996 29.700 -0.036 0.000 0.930 271 E HN 0.729 nan 8.360 nan 0.000 0.496 272 G N 1.462 110.231 108.800 -0.051 0.000 2.653 272 G HA2 0.284 4.241 3.960 -0.005 0.000 0.265 272 G HA3 0.284 4.241 3.960 -0.005 0.000 0.265 272 G C 0.098 174.965 174.900 -0.056 0.000 1.237 272 G CA 0.150 45.223 45.100 -0.045 0.000 0.946 272 G HN 0.118 nan 8.290 nan 0.000 0.522 273 T N -2.428 112.096 114.554 -0.049 0.000 2.916 273 T HA 0.524 4.871 4.350 -0.005 0.000 0.292 273 T C -0.216 174.454 174.700 -0.051 0.000 1.055 273 T CA -0.847 61.216 62.100 -0.061 0.000 1.009 273 T CB 1.659 70.492 68.868 -0.058 0.000 1.118 273 T HN 0.518 nan 8.240 nan 0.000 0.497 274 L N 1.457 122.640 121.223 -0.067 0.000 2.514 274 L HA 0.264 4.600 4.340 -0.005 0.000 0.280 274 L C 0.906 177.756 176.870 -0.033 0.000 1.223 274 L CA 0.972 55.780 54.840 -0.052 0.000 0.864 274 L CB -0.114 41.896 42.059 -0.081 0.000 1.118 274 L HN 0.964 nan 8.230 nan 0.000 0.494 275 E N 2.307 122.497 120.200 -0.016 0.000 2.641 275 E HA 0.050 4.397 4.350 -0.005 0.000 0.224 275 E C -0.224 176.374 176.600 -0.005 0.000 0.951 275 E CA 0.182 56.576 56.400 -0.010 0.000 1.102 275 E CB 0.266 29.964 29.700 -0.004 0.000 1.091 275 E HN 0.795 nan 8.360 nan 0.000 0.507 276 N N 1.060 119.758 118.700 -0.003 0.000 2.814 276 N HA -0.145 4.592 4.740 -0.005 0.000 0.247 276 N C -0.946 174.568 175.510 0.006 0.000 1.089 276 N CA 0.752 53.803 53.050 0.001 0.000 0.682 276 N CB -2.019 36.466 38.487 -0.002 0.000 0.970 276 N HN 0.336 nan 8.380 nan 0.000 0.554 277 c N -1.701 116.906 118.600 0.011 0.000 2.871 277 c HA 0.934 5.500 4.570 -0.005 0.000 0.351 277 c C 0.493 174.594 174.090 0.018 0.000 1.338 277 c CA -1.064 55.272 56.329 0.012 0.000 1.686 277 c CB 1.374 43.891 42.510 0.011 0.000 2.135 277 c HN 0.599 nan 8.230 nan 0.000 0.476 278 E N -0.502 119.707 120.200 0.015 0.000 2.235 278 E HA 0.763 5.110 4.350 -0.005 0.000 0.265 278 E C -0.671 175.936 176.600 0.012 0.000 0.940 278 E CA 0.071 56.483 56.400 0.019 0.000 0.819 278 E CB 1.931 31.640 29.700 0.015 0.000 1.206 278 E HN 1.013 nan 8.360 nan 0.000 0.409 279 T N 1.490 116.052 114.554 0.013 0.000 2.827 279 T HA 0.326 4.673 4.350 -0.005 0.000 0.328 279 T C -0.581 174.114 174.700 -0.009 0.000 1.598 279 T CA -0.540 61.555 62.100 -0.008 0.000 1.043 279 T CB 0.878 69.730 68.868 -0.026 0.000 1.447 279 T HN 0.482 nan 8.240 nan 0.000 0.491 280 K N 0.322 120.704 120.400 -0.030 0.000 2.358 280 K HA 0.398 4.714 4.320 -0.005 0.000 0.200 280 K C -0.244 176.304 176.600 -0.088 0.000 1.030 280 K CA -0.001 56.269 56.287 -0.027 0.000 1.097 280 K CB 0.628 33.116 32.500 -0.021 0.000 0.862 280 K HN 0.439 nan 8.250 nan 0.000 0.534 281 c N 1.446 119.971 118.600 -0.124 0.000 2.789 281 c HA 0.328 4.894 4.570 -0.005 0.000 0.367 281 c C -1.669 172.296 174.090 -0.209 0.000 1.062 281 c CA -0.697 55.513 56.329 -0.198 0.000 1.297 281 c CB 0.552 42.942 42.510 -0.200 0.000 1.794 281 c HN 0.291 nan 8.230 nan 0.000 0.474 282 Q N 3.164 122.798 119.800 -0.276 0.000 2.282 282 Q HA 0.793 5.130 4.340 -0.005 0.000 0.260 282 Q C 0.119 175.940 176.000 -0.298 0.000 0.964 282 Q CA 0.152 55.788 55.803 -0.278 0.000 0.880 282 Q CB 1.822 30.329 28.738 -0.386 0.000 1.286 282 Q HN 0.892 nan 8.270 nan 0.000 0.445 283 T N 0.157 114.557 114.554 -0.257 0.000 2.930 283 T HA 0.592 4.939 4.350 -0.005 0.000 0.290 283 T C -2.111 172.391 174.700 -0.330 0.000 1.052 283 T CA -2.171 59.750 62.100 -0.298 0.000 1.017 283 T CB 1.422 70.139 68.868 -0.252 0.000 1.137 283 T HN 0.441 nan 8.240 nan 0.000 0.511 284 P HA 0.127 nan 4.420 nan 0.000 0.225 284 P C 1.156 178.274 177.300 -0.303 0.000 1.148 284 P CA 0.665 63.534 63.100 -0.385 0.000 0.779 284 P CB -0.020 31.359 31.700 -0.536 0.000 0.780 285 L N -3.216 117.792 121.223 -0.357 0.000 2.463 285 L HA 0.391 4.728 4.340 -0.005 0.000 0.219 285 L C 1.155 177.830 176.870 -0.324 0.000 1.088 285 L CA 0.231 54.860 54.840 -0.352 0.000 0.849 285 L CB -0.235 41.508 42.059 -0.527 0.000 1.012 285 L HN 0.039 nan 8.230 nan 0.000 0.468 286 G N -0.459 108.189 108.800 -0.253 0.000 2.336 286 G HA2 0.425 4.382 3.960 -0.005 0.000 0.300 286 G HA3 0.425 4.382 3.960 -0.005 0.000 0.300 286 G C -1.783 173.091 174.900 -0.043 0.000 1.375 286 G CA -0.265 44.809 45.100 -0.043 0.000 0.885 286 G HN 0.040 nan 8.290 nan 0.000 0.599 287 A N -0.554 122.273 122.820 0.011 0.000 2.302 287 A HA 0.834 5.151 4.320 -0.005 0.000 0.285 287 A C -0.039 177.545 177.584 -0.002 0.000 1.105 287 A CA -0.422 51.599 52.037 -0.027 0.000 0.816 287 A CB 0.502 19.489 19.000 -0.023 0.000 1.067 287 A HN 0.869 nan 8.150 nan 0.000 0.489 288 I N 1.774 122.312 120.570 -0.054 0.000 2.406 288 I HA 0.237 4.404 4.170 -0.005 0.000 0.290 288 I C -0.469 175.616 176.117 -0.054 0.000 0.999 288 I CA -0.511 60.758 61.300 -0.052 0.000 1.124 288 I CB 1.821 39.746 38.000 -0.124 0.000 1.289 288 I HN 0.664 nan 8.210 nan 0.000 0.441 289 N N 4.634 123.315 118.700 -0.030 0.000 2.626 289 N HA 0.393 5.129 4.740 -0.005 0.000 0.249 289 N C -1.143 174.352 175.510 -0.025 0.000 1.021 289 N CA -0.051 52.981 53.050 -0.029 0.000 0.886 289 N CB 1.206 39.683 38.487 -0.017 0.000 1.149 289 N HN 0.637 nan 8.380 nan 0.000 0.517 290 T N 0.103 114.636 114.554 -0.035 0.000 2.853 290 T HA 0.394 4.741 4.350 -0.005 0.000 0.311 290 T C 0.535 175.211 174.700 -0.040 0.000 1.307 290 T CA -0.348 61.734 62.100 -0.029 0.000 1.019 290 T CB 0.812 69.668 68.868 -0.021 0.000 1.264 290 T HN 0.409 nan 8.240 nan 0.000 0.497 291 T N 0.947 115.480 114.554 -0.035 0.000 3.023 291 T HA 0.406 4.753 4.350 -0.005 0.000 0.253 291 T C 0.957 175.618 174.700 -0.064 0.000 1.038 291 T CA -0.250 61.822 62.100 -0.047 0.000 0.962 291 T CB -0.190 68.658 68.868 -0.034 0.000 1.018 291 T HN 0.440 nan 8.240 nan 0.000 0.521 292 L N 2.050 123.242 121.223 -0.050 0.000 2.483 292 L HA 0.205 4.542 4.340 -0.005 0.000 0.276 292 L C -1.309 175.475 176.870 -0.144 0.000 1.213 292 L CA -1.618 53.187 54.840 -0.058 0.000 0.843 292 L CB 0.618 42.678 42.059 0.002 0.000 1.107 292 L HN -0.010 nan 8.230 nan 0.000 0.487 293 P HA -0.016 nan 4.420 nan 0.000 0.222 293 P C -0.549 176.234 177.300 -0.862 0.000 1.153 293 P CA 1.166 63.875 63.100 -0.653 0.000 0.798 293 P CB 0.272 31.419 31.700 -0.923 0.000 0.796 294 F N -1.710 118.212 119.950 -0.047 0.000 2.588 294 F HA 0.532 5.056 4.527 -0.005 0.000 0.314 294 F C 0.591 176.415 175.800 0.041 0.000 1.069 294 F CA -1.076 56.892 58.000 -0.052 0.000 0.931 294 F CB 1.376 40.324 39.000 -0.087 0.000 1.260 294 F HN -0.143 nan 8.300 nan 0.000 0.465 295 H N -1.002 118.152 119.070 0.140 0.000 2.985 295 H HA 0.561 5.114 4.556 -0.005 0.000 0.360 295 H C -1.003 174.365 175.328 0.066 0.000 1.221 295 H CA -1.087 55.022 56.048 0.102 0.000 1.121 295 H CB 1.627 31.450 29.762 0.102 0.000 1.854 295 H HN 0.434 nan 8.280 nan 0.000 0.551 296 N N 1.553 120.276 118.700 0.038 0.000 2.240 296 N HA 0.043 4.779 4.740 -0.005 0.000 0.240 296 N C 0.024 175.703 175.510 0.283 0.000 1.277 296 N CA 0.013 53.019 53.050 -0.074 0.000 0.873 296 N CB -0.054 38.350 38.487 -0.139 0.000 1.222 296 N HN 0.380 nan 8.380 nan 0.000 0.507 297 V N 0.071 120.285 119.914 0.501 0.000 2.261 297 V HA -0.097 4.019 4.120 -0.005 0.000 0.246 297 V C 0.553 176.871 176.094 0.373 0.000 1.047 297 V CA 1.750 64.291 62.300 0.402 0.000 1.015 297 V CB -0.677 31.354 31.823 0.345 0.000 0.642 297 V HN 0.649 nan 8.190 nan 0.000 0.446 298 H N -1.587 117.660 119.070 0.295 0.000 3.139 298 H HA 0.168 4.721 4.556 -0.006 0.000 0.325 298 H C -2.436 172.706 175.328 -0.309 0.000 1.146 298 H CA -0.820 55.227 56.048 -0.000 0.000 1.351 298 H CB 2.245 31.968 29.762 -0.065 0.000 2.005 298 H HN -0.099 nan 8.280 nan 0.000 0.517 299 P HA -0.014 nan 4.420 nan 0.000 0.219 299 P C 0.644 177.821 177.300 -0.206 0.000 1.150 299 P CA 0.605 63.178 63.100 -0.878 0.000 0.814 299 P CB 0.873 32.142 31.700 -0.718 0.000 0.787 300 L N 1.689 122.987 121.223 0.124 0.000 2.423 300 L HA 0.172 4.509 4.340 -0.005 0.000 0.249 300 L C 0.926 177.736 176.870 -0.100 0.000 1.276 300 L CA -0.422 54.426 54.840 0.014 0.000 1.199 300 L CB -0.693 41.392 42.059 0.043 0.000 1.407 300 L HN 0.029 nan 8.230 nan 0.000 0.410 301 T N -1.405 113.079 114.554 -0.115 0.000 2.902 301 T HA 0.718 5.065 4.350 -0.005 0.000 0.280 301 T C -0.131 174.408 174.700 -0.267 0.000 0.992 301 T CA -0.613 61.369 62.100 -0.197 0.000 1.015 301 T CB 2.217 70.979 68.868 -0.176 0.000 1.044 301 T HN 0.172 nan 8.240 nan 0.000 0.520 302 I N 1.077 121.426 120.570 -0.370 0.000 2.499 302 I HA 0.636 4.803 4.170 -0.005 0.000 0.288 302 I C 0.699 176.464 176.117 -0.586 0.000 1.048 302 I CA -0.452 60.557 61.300 -0.484 0.000 1.062 302 I CB 1.528 39.218 38.000 -0.517 0.000 1.238 302 I HN 1.213 nan 8.210 nan 0.000 0.426 303 G N 5.317 113.565 108.800 -0.921 0.000 2.297 303 G HA2 -0.062 3.895 3.960 -0.005 0.000 0.209 303 G HA3 -0.062 3.895 3.960 -0.005 0.000 0.209 303 G C -1.254 173.285 174.900 -0.602 0.000 1.267 303 G CA -0.823 43.773 45.100 -0.840 0.000 1.127 303 G HN 0.580 nan 8.290 nan 0.000 0.498 304 E N 0.099 120.144 120.200 -0.258 0.000 2.063 304 E HA 0.535 4.882 4.350 -0.005 0.000 0.265 304 E C -0.516 175.990 176.600 -0.158 0.000 0.919 304 E CA -0.467 55.844 56.400 -0.149 0.000 0.756 304 E CB 1.096 30.775 29.700 -0.036 0.000 1.120 304 E HN 0.624 nan 8.360 nan 0.000 0.414 305 c N 3.340 121.839 118.600 -0.170 0.000 2.719 305 c HA 0.553 5.119 4.570 -0.005 0.000 0.327 305 c C -2.084 171.940 174.090 -0.109 0.000 1.238 305 c CA -1.812 54.416 56.329 -0.168 0.000 1.727 305 c CB 1.066 43.451 42.510 -0.209 0.000 2.256 305 c HN 0.582 nan 8.230 nan 0.000 0.489 306 P HA 0.175 nan 4.420 nan 0.000 0.271 306 P C -0.883 176.442 177.300 0.043 0.000 1.233 306 P CA -0.242 62.838 63.100 -0.033 0.000 0.789 306 P CB 0.384 32.127 31.700 0.071 0.000 0.951 307 K N 1.196 121.475 120.400 -0.201 0.000 2.412 307 K HA 0.066 4.383 4.320 -0.005 0.000 0.284 307 K C -0.385 176.210 176.600 -0.008 0.000 1.046 307 K CA 0.210 56.354 56.287 -0.239 0.000 0.999 307 K CB -0.928 31.154 32.500 -0.697 0.000 0.941 307 K HN 0.327 nan 8.250 nan 0.000 0.474 308 Y N 2.871 123.077 120.300 -0.156 0.000 2.497 308 Y HA 0.330 4.876 4.550 -0.006 0.000 0.334 308 Y C -0.233 175.589 175.900 -0.129 0.000 1.199 308 Y CA 0.144 58.018 58.100 -0.377 0.000 1.425 308 Y CB 0.616 38.925 38.460 -0.251 0.000 1.291 308 Y HN 0.303 nan 8.280 nan 0.000 0.562 309 V N 6.806 126.220 119.914 -0.834 0.000 3.012 309 V HA 0.238 4.354 4.120 -0.005 0.000 0.307 309 V C -0.237 175.478 176.094 -0.632 0.000 1.166 309 V CA -1.205 60.799 62.300 -0.492 0.000 0.974 309 V CB 2.386 34.036 31.823 -0.287 0.000 1.040 309 V HN 0.825 nan 8.190 nan 0.000 0.428 310 K N 1.980 122.169 120.400 -0.353 0.000 2.589 310 K HA 0.265 4.581 4.320 -0.005 0.000 0.204 310 K C 0.427 176.918 176.600 -0.183 0.000 1.029 310 K CA -0.053 56.081 56.287 -0.255 0.000 1.177 310 K CB 0.191 32.622 32.500 -0.115 0.000 0.902 310 K HN 0.586 nan 8.250 nan 0.000 0.501 311 S N 0.344 115.920 115.700 -0.206 0.000 2.652 311 S HA 0.138 4.604 4.470 -0.005 0.000 0.270 311 S C 0.857 175.390 174.600 -0.110 0.000 1.243 311 S CA -0.530 57.582 58.200 -0.146 0.000 0.999 311 S CB 1.468 64.568 63.200 -0.167 0.000 0.973 311 S HN 0.245 nan 8.310 nan 0.000 0.544 312 E N 0.264 120.420 120.200 -0.073 0.000 2.290 312 E HA 0.088 4.435 4.350 -0.005 0.000 0.197 312 E C -0.126 176.454 176.600 -0.032 0.000 0.948 312 E CA 0.316 56.689 56.400 -0.044 0.000 0.895 312 E CB 0.401 30.083 29.700 -0.031 0.000 0.865 312 E HN 0.588 nan 8.360 nan 0.000 0.486 313 K N 0.172 120.548 120.400 -0.041 0.000 2.523 313 K HA 0.448 4.765 4.320 -0.005 0.000 0.257 313 K C -1.279 175.296 176.600 -0.042 0.000 0.932 313 K CA -0.566 55.705 56.287 -0.027 0.000 0.812 313 K CB 1.405 33.895 32.500 -0.016 0.000 1.326 313 K HN -0.120 nan 8.250 nan 0.000 0.433 314 L N 3.180 124.389 121.223 -0.024 0.000 2.488 314 L HA 0.314 4.651 4.340 -0.005 0.000 0.250 314 L C -1.197 175.679 176.870 0.010 0.000 1.280 314 L CA -0.957 53.866 54.840 -0.028 0.000 0.929 314 L CB 1.773 43.806 42.059 -0.043 0.000 1.200 314 L HN 0.462 nan 8.230 nan 0.000 0.495 315 V N 2.480 122.397 119.914 0.004 0.000 2.383 315 V HA 0.292 4.409 4.120 -0.005 0.000 0.275 315 V C 0.092 176.198 176.094 0.022 0.000 1.036 315 V CA -0.501 61.811 62.300 0.020 0.000 0.889 315 V CB 2.015 33.848 31.823 0.017 0.000 0.985 315 V HN 0.306 nan 8.190 nan 0.000 0.459 316 L N 4.914 126.159 121.223 0.036 0.000 2.276 316 L HA 0.662 4.999 4.340 -0.005 0.000 0.286 316 L C 0.663 177.561 176.870 0.047 0.000 1.061 316 L CA 0.114 54.976 54.840 0.037 0.000 0.807 316 L CB 1.138 43.222 42.059 0.042 0.000 1.177 316 L HN 0.791 nan 8.230 nan 0.000 0.429 317 A N 2.738 125.583 122.820 0.042 0.000 2.401 317 A HA 0.493 4.810 4.320 -0.005 0.000 0.259 317 A C 0.885 178.521 177.584 0.087 0.000 1.103 317 A CA 0.427 52.500 52.037 0.061 0.000 0.789 317 A CB 0.058 19.086 19.000 0.048 0.000 1.035 317 A HN 0.921 nan 8.150 nan 0.000 0.491 318 T N 0.325 114.961 114.554 0.137 0.000 3.075 318 T HA 0.359 4.706 4.350 -0.005 0.000 0.251 318 T C 1.131 175.980 174.700 0.249 0.000 0.979 318 T CA 0.654 62.866 62.100 0.186 0.000 1.033 318 T CB -0.552 68.438 68.868 0.204 0.000 1.104 318 T HN 0.978 nan 8.240 nan 0.000 0.473 319 G N 2.228 111.168 108.800 0.234 0.000 2.508 319 G HA2 0.622 4.579 3.960 -0.005 0.000 0.278 319 G HA3 0.622 4.579 3.960 -0.005 0.000 0.278 319 G C -0.112 174.484 174.900 -0.507 0.000 1.389 319 G CA -0.712 44.377 45.100 -0.018 0.000 1.050 319 G HN 0.737 nan 8.290 nan 0.000 0.522 320 L N -2.607 118.079 121.223 -0.896 0.000 2.397 320 L HA 0.713 5.050 4.340 -0.005 0.000 0.266 320 L C 0.731 177.420 176.870 -0.302 0.000 1.040 320 L CA -1.304 53.064 54.840 -0.787 0.000 0.800 320 L CB 0.998 42.477 42.059 -0.967 0.000 1.324 320 L HN 0.413 nan 8.230 nan 0.000 0.469 321 R N 1.420 121.791 120.500 -0.215 0.000 2.484 321 R HA 0.033 4.369 4.340 -0.005 0.000 0.293 321 R C -0.486 175.754 176.300 -0.100 0.000 1.023 321 R CA -0.167 55.854 56.100 -0.132 0.000 1.037 321 R CB 0.180 30.406 30.300 -0.123 0.000 0.951 321 R HN 0.698 nan 8.270 nan 0.000 0.418 322 N N 3.948 122.599 118.700 -0.081 0.000 2.402 322 N HA 0.107 4.844 4.740 -0.005 0.000 0.252 322 N C -1.525 173.961 175.510 -0.041 0.000 1.118 322 N CA -0.189 52.819 53.050 -0.071 0.000 0.945 322 N CB 0.966 39.398 38.487 -0.093 0.000 1.147 322 N HN 0.275 nan 8.380 nan 0.000 0.495 323 V N 6.108 126.021 119.914 -0.002 0.000 2.376 323 V HA 0.512 4.629 4.120 -0.005 0.000 0.287 323 V C -2.101 173.969 176.094 -0.040 0.000 1.015 323 V CA -1.320 60.981 62.300 0.001 0.000 0.834 323 V CB 1.418 33.282 31.823 0.070 0.000 1.001 323 V HN 0.571 nan 8.190 nan 0.000 0.428 331 L N -0.678 120.492 121.223 -0.089 0.000 2.189 331 L HA 0.117 4.454 4.340 -0.005 0.000 0.214 331 L C 2.001 178.575 176.870 -0.494 0.000 1.097 331 L CA 1.884 56.537 54.840 -0.313 0.000 0.764 331 L CB -0.518 41.272 42.059 -0.448 0.000 0.900 331 L HN 0.511 nan 8.230 nan 0.000 0.436 332 F N -1.604 118.320 119.950 -0.043 0.000 2.678 332 F HA 0.364 4.888 4.527 -0.005 0.000 0.305 332 F C 1.798 177.592 175.800 -0.010 0.000 1.090 332 F CA 0.343 58.326 58.000 -0.028 0.000 1.272 332 F CB -0.116 38.855 39.000 -0.049 0.000 1.060 332 F HN 0.051 nan 8.300 nan 0.000 0.576 333 G N 0.625 109.468 108.800 0.072 0.000 2.166 333 G HA2 -0.337 3.620 3.960 -0.005 0.000 0.260 333 G HA3 -0.337 3.620 3.960 -0.005 0.000 0.260 333 G C 1.047 175.946 174.900 -0.002 0.000 0.986 333 G CA 0.569 45.706 45.100 0.061 0.000 0.683 333 G HN 0.568 nan 8.290 nan 0.000 0.527 334 A N -0.233 122.492 122.820 -0.159 0.000 1.972 334 A HA 0.667 4.984 4.320 -0.005 0.000 0.219 334 A C 1.250 178.504 177.584 -0.550 0.000 1.467 334 A CA 0.651 52.340 52.037 -0.581 0.000 0.631 334 A CB -0.072 18.673 19.000 -0.424 0.000 1.143 334 A HN 0.747 nan 8.150 nan 0.000 0.502 335 I N 0.640 120.913 120.570 -0.495 0.000 2.741 335 I HA 0.144 4.311 4.170 -0.005 0.000 0.288 335 I C 1.250 177.174 176.117 -0.321 0.000 1.192 335 I CA 0.751 61.668 61.300 -0.638 0.000 1.426 335 I CB 0.290 37.831 38.000 -0.764 0.000 1.367 335 I HN 0.660 nan 8.210 nan 0.000 0.563 336 A N 4.481 127.204 122.820 -0.162 0.000 2.704 336 A HA -0.154 4.163 4.320 -0.005 0.000 0.299 336 A C 0.835 178.357 177.584 -0.103 0.000 1.507 336 A CA 1.069 53.059 52.037 -0.079 0.000 0.776 336 A CB -1.964 16.991 19.000 -0.075 0.000 1.027 336 A HN 1.104 nan 8.150 nan 0.000 0.475 337 G N -1.083 107.626 108.800 -0.152 0.000 3.324 337 G HA2 0.507 4.464 3.960 -0.005 0.000 0.188 337 G HA3 0.507 4.464 3.960 -0.005 0.000 0.188 337 G C 0.620 175.468 174.900 -0.088 0.000 1.384 337 G CA 0.252 45.281 45.100 -0.118 0.000 0.841 337 G HN 1.155 nan 8.290 nan 0.000 0.758 338 F N 0.657 120.554 119.950 -0.088 0.000 2.502 338 F HA 0.447 4.971 4.527 -0.005 0.000 0.298 338 F C 0.866 176.600 175.800 -0.110 0.000 1.111 338 F CA -0.142 57.793 58.000 -0.107 0.000 1.445 338 F CB -0.223 38.687 39.000 -0.150 0.000 1.081 338 F HN -0.104 nan 8.300 nan 0.000 0.558 339 I N 2.199 122.401 120.570 -0.612 0.000 2.276 339 I HA 0.108 4.275 4.170 -0.005 0.000 0.290 339 I C 0.826 176.863 176.117 -0.135 0.000 1.109 339 I CA -0.139 60.967 61.300 -0.323 0.000 1.229 339 I CB 0.553 38.331 38.000 -0.370 0.000 1.452 339 I HN 0.210 nan 8.210 nan 0.000 0.497 340 E N 3.847 124.004 120.200 -0.071 0.000 2.130 340 E HA -0.115 4.232 4.350 -0.005 0.000 0.196 340 E C 1.089 177.675 176.600 -0.023 0.000 0.998 340 E CA 0.825 57.203 56.400 -0.036 0.000 0.806 340 E CB 0.175 29.865 29.700 -0.015 0.000 0.738 340 E HN 0.809 nan 8.360 nan 0.000 0.459 341 G N -0.879 107.879 108.800 -0.070 0.000 2.682 341 G HA2 0.516 4.473 3.960 -0.005 0.000 0.290 341 G HA3 0.516 4.473 3.960 -0.005 0.000 0.290 341 G C -0.836 173.787 174.900 -0.463 0.000 1.425 341 G CA -0.366 44.667 45.100 -0.111 0.000 0.807 341 G HN 0.164 nan 8.290 nan 0.000 0.482 342 G N -1.535 106.985 108.800 -0.466 0.000 2.488 342 G HA2 0.527 4.484 3.960 -0.005 0.000 0.318 342 G HA3 0.527 4.484 3.960 -0.005 0.000 0.318 342 G C -1.101 173.569 174.900 -0.384 0.000 1.188 342 G CA -0.602 44.005 45.100 -0.821 0.000 0.944 342 G HN 0.401 nan 8.290 nan 0.000 0.495 343 W N 0.757 121.856 121.300 -0.334 0.000 2.294 343 W HA 0.377 5.033 4.660 -0.007 0.000 0.314 343 W C 0.965 177.301 176.519 -0.306 0.000 1.044 343 W CA -0.933 56.254 57.345 -0.263 0.000 1.284 343 W CB 0.875 30.210 29.460 -0.208 0.000 1.231 343 W HN 0.670 nan 8.180 nan 0.000 0.419 344 Q N 1.702 121.461 119.800 -0.067 0.000 2.224 344 Q HA -0.066 4.271 4.340 -0.005 0.000 0.203 344 Q C 2.080 177.986 176.000 -0.157 0.000 0.970 344 Q CA 1.312 57.040 55.803 -0.126 0.000 0.865 344 Q CB 0.041 28.724 28.738 -0.092 0.000 0.922 344 Q HN 0.742 nan 8.270 nan 0.000 0.445 345 G N 0.733 109.326 108.800 -0.345 0.000 2.559 345 G HA2 -0.110 3.847 3.960 -0.005 0.000 0.216 345 G HA3 -0.110 3.847 3.960 -0.005 0.000 0.216 345 G C 0.566 175.179 174.900 -0.478 0.000 1.126 345 G CA -0.099 44.672 45.100 -0.549 0.000 0.778 345 G HN 0.192 nan 8.290 nan 0.000 0.543 346 M N 0.778 120.221 119.600 -0.262 0.000 2.157 346 M HA 0.524 5.001 4.480 -0.005 0.000 0.354 346 M C 0.079 176.505 176.300 0.210 0.000 1.170 346 M CA -0.306 55.031 55.300 0.062 0.000 1.060 346 M CB 0.987 33.765 32.600 0.298 0.000 1.615 346 M HN 0.054 nan 8.290 nan 0.000 0.460 347 I N 1.616 122.256 120.570 0.117 0.000 4.541 347 I HA 0.182 4.349 4.170 -0.005 0.000 0.337 347 I C 0.191 176.268 176.117 -0.066 0.000 1.338 347 I CA -0.277 61.056 61.300 0.054 0.000 1.244 347 I CB 0.300 38.333 38.000 0.053 0.000 1.417 347 I HN 0.507 nan 8.210 nan 0.000 0.501 348 D N 1.962 122.339 120.400 -0.037 0.000 2.333 348 D HA 0.286 4.922 4.640 -0.005 0.000 0.208 348 D C 1.126 177.325 176.300 -0.169 0.000 0.984 348 D CA 0.802 54.755 54.000 -0.077 0.000 0.873 348 D CB 0.823 41.621 40.800 -0.003 0.000 0.935 348 D HN 0.436 nan 8.370 nan 0.000 0.521 349 G N -1.101 107.580 108.800 -0.200 0.000 2.427 349 G HA2 0.147 4.104 3.960 -0.005 0.000 0.306 349 G HA3 0.147 4.104 3.960 -0.005 0.000 0.306 349 G C -0.869 173.891 174.900 -0.233 0.000 1.280 349 G CA -0.672 44.246 45.100 -0.304 0.000 0.837 349 G HN -0.111 nan 8.290 nan 0.000 0.482 350 W N -0.259 120.830 121.300 -0.353 0.000 2.539 350 W HA 0.317 4.977 4.660 0.001 0.000 0.281 350 W C 0.285 176.530 176.519 -0.456 0.000 1.220 350 W CA 0.523 57.569 57.345 -0.500 0.000 1.332 350 W CB -0.364 28.530 29.460 -0.944 0.000 1.095 350 W HN 0.369 nan 8.180 nan 0.000 0.571 351 Y N -0.835 119.641 120.300 0.294 0.000 2.536 351 Y HA 0.748 5.296 4.550 -0.003 0.000 0.347 351 Y C 0.730 176.677 175.900 0.078 0.000 1.000 351 Y CA -0.706 57.486 58.100 0.153 0.000 1.051 351 Y CB 1.507 40.020 38.460 0.088 0.000 1.259 351 Y HN -0.123 nan 8.280 nan 0.000 0.468 352 G N 0.067 108.962 108.800 0.160 0.000 2.364 352 G HA2 0.441 4.398 3.960 -0.005 0.000 0.286 352 G HA3 0.441 4.398 3.960 -0.005 0.000 0.286 352 G C -2.404 172.517 174.900 0.035 0.000 1.241 352 G CA -0.934 44.168 45.100 0.002 0.000 0.887 352 G HN 0.440 nan 8.290 nan 0.000 0.484 353 Y N -1.450 119.174 120.300 0.540 0.000 2.562 353 Y HA 0.709 5.255 4.550 -0.006 0.000 0.343 353 Y C 0.944 177.026 175.900 0.303 0.000 1.025 353 Y CA -0.512 57.887 58.100 0.498 0.000 1.082 353 Y CB 2.345 41.002 38.460 0.328 0.000 1.264 353 Y HN 0.825 nan 8.280 nan 0.000 0.478 354 H N -0.034 119.130 119.070 0.157 0.000 2.320 354 H HA 0.130 4.683 4.556 -0.005 0.000 0.318 354 H C -0.497 174.722 175.328 -0.181 0.000 1.098 354 H CA 1.420 57.237 56.048 -0.384 0.000 1.569 354 H CB 0.328 29.646 29.762 -0.740 0.000 1.506 354 H HN 0.723 nan 8.280 nan 0.000 0.632 355 H N -0.311 118.824 119.070 0.108 0.000 4.237 355 H HA -0.154 4.398 4.556 -0.006 0.000 0.290 355 H C -1.606 173.737 175.328 0.025 0.000 0.689 355 H CA 0.494 56.591 56.048 0.083 0.000 0.817 355 H CB -1.502 28.275 29.762 0.026 0.000 1.217 355 H HN 0.372 nan 8.280 nan 0.000 0.320 356 S N 3.911 119.677 115.700 0.111 0.000 2.498 356 S HA 0.452 4.919 4.470 -0.005 0.000 0.317 356 S C -0.515 174.151 174.600 0.110 0.000 1.090 356 S CA -0.657 57.557 58.200 0.023 0.000 1.089 356 S CB 1.170 64.403 63.200 0.056 0.000 0.997 356 S HN 0.669 nan 8.310 nan 0.000 0.470 357 N N 1.629 120.375 118.700 0.075 0.000 2.321 357 N HA 0.324 5.061 4.740 -0.005 0.000 0.290 357 N C -0.509 175.022 175.510 0.034 0.000 1.212 357 N CA -0.744 52.357 53.050 0.086 0.000 0.767 357 N CB 1.733 40.306 38.487 0.143 0.000 1.494 357 N HN 0.650 nan 8.380 nan 0.000 0.479 358 D N 0.019 120.431 120.400 0.021 0.000 2.324 358 D HA -0.014 4.623 4.640 -0.005 0.000 0.235 358 D C 0.330 176.635 176.300 0.008 0.000 1.095 358 D CA 0.826 54.833 54.000 0.011 0.000 0.871 358 D CB 0.030 40.835 40.800 0.009 0.000 0.906 358 D HN 0.527 nan 8.370 nan 0.000 0.522 359 Q N -0.385 119.424 119.800 0.015 0.000 2.246 359 Q HA 0.412 4.748 4.340 -0.005 0.000 0.222 359 Q C 0.521 176.530 176.000 0.015 0.000 0.851 359 Q CA 0.197 56.008 55.803 0.013 0.000 0.945 359 Q CB 1.527 30.272 28.738 0.011 0.000 1.122 359 Q HN 0.338 nan 8.270 nan 0.000 0.508 360 G N 0.049 108.857 108.800 0.012 0.000 2.339 360 G HA2 0.018 3.975 3.960 -0.005 0.000 0.381 360 G HA3 0.018 3.975 3.960 -0.005 0.000 0.381 360 G C -0.957 173.892 174.900 -0.085 0.000 1.400 360 G CA -0.786 44.301 45.100 -0.021 0.000 1.002 360 G HN -0.012 nan 8.290 nan 0.000 0.633 361 S N -1.480 114.104 115.700 -0.192 0.000 2.718 361 S HA 1.017 5.484 4.470 -0.005 0.000 0.292 361 S C 0.606 174.868 174.600 -0.562 0.000 1.125 361 S CA 0.427 58.349 58.200 -0.462 0.000 1.013 361 S CB 1.438 64.427 63.200 -0.353 0.000 1.192 361 S HN 2.340 nan 8.310 nan 0.000 0.535 362 G N -0.575 107.682 108.800 -0.905 0.000 2.336 362 G HA2 0.402 4.359 3.960 -0.005 0.000 0.300 362 G HA3 0.402 4.359 3.960 -0.005 0.000 0.300 362 G C -2.560 171.826 174.900 -0.857 0.000 1.375 362 G CA -0.833 43.900 45.100 -0.612 0.000 0.885 362 G HN 0.450 nan 8.290 nan 0.000 0.599 363 Y N -0.112 120.042 120.300 -0.244 0.000 2.350 363 Y HA 0.703 5.250 4.550 -0.005 0.000 0.338 363 Y C 0.458 176.390 175.900 0.054 0.000 0.961 363 Y CA -0.152 57.874 58.100 -0.124 0.000 1.100 363 Y CB 2.622 41.042 38.460 -0.067 0.000 1.179 363 Y HN 0.968 nan 8.280 nan 0.000 0.454 364 A N 2.371 125.376 122.820 0.309 0.000 2.357 364 A HA 0.816 5.133 4.320 -0.005 0.000 0.295 364 A C -0.572 177.231 177.584 0.365 0.000 1.121 364 A CA -0.617 51.598 52.037 0.297 0.000 0.742 364 A CB 0.314 19.474 19.000 0.267 0.000 1.181 364 A HN 0.847 nan 8.150 nan 0.000 0.454 365 A N 1.833 124.810 122.820 0.262 0.000 2.425 365 A HA 0.444 4.760 4.320 -0.005 0.000 0.242 365 A C 0.198 177.918 177.584 0.226 0.000 1.077 365 A CA -0.098 52.069 52.037 0.217 0.000 0.781 365 A CB 0.190 19.257 19.000 0.111 0.000 1.020 365 A HN 0.776 nan 8.150 nan 0.000 0.494 366 D N 1.624 122.135 120.400 0.184 0.000 2.441 366 D HA 0.117 4.754 4.640 -0.005 0.000 0.221 366 D C 0.710 177.108 176.300 0.163 0.000 1.156 366 D CA -0.184 53.951 54.000 0.224 0.000 0.896 366 D CB 0.432 41.319 40.800 0.146 0.000 1.028 366 D HN 0.525 nan 8.370 nan 0.000 0.509 367 K N 2.388 122.867 120.400 0.131 0.000 2.147 367 K HA -0.187 4.129 4.320 -0.005 0.000 0.205 367 K C 1.584 178.230 176.600 0.076 0.000 1.049 367 K CA 0.933 57.258 56.287 0.064 0.000 0.936 367 K CB 0.269 32.791 32.500 0.037 0.000 0.722 367 K HN 0.515 nan 8.250 nan 0.000 0.446 368 E N 0.602 120.870 120.200 0.113 0.000 2.107 368 E HA -0.123 4.224 4.350 -0.005 0.000 0.191 368 E C 1.881 178.568 176.600 0.146 0.000 0.982 368 E CA 1.386 57.853 56.400 0.112 0.000 0.809 368 E CB 0.190 29.955 29.700 0.109 0.000 0.756 368 E HN 0.251 nan 8.360 nan 0.000 0.459 369 S N -1.085 114.729 115.700 0.190 0.000 2.425 369 S HA -0.031 4.436 4.470 -0.005 0.000 0.225 369 S C 2.047 176.883 174.600 0.394 0.000 1.024 369 S CA 0.968 59.320 58.200 0.253 0.000 0.951 369 S CB -0.198 63.138 63.200 0.227 0.000 0.796 369 S HN 0.123 nan 8.310 nan 0.000 0.498 370 T N 2.190 116.928 114.554 0.307 0.000 2.708 370 T HA -0.110 4.237 4.350 -0.005 0.000 0.266 370 T C 1.937 176.725 174.700 0.148 0.000 1.037 370 T CA 1.872 64.072 62.100 0.166 0.000 1.146 370 T CB -0.494 68.335 68.868 -0.066 0.000 0.865 370 T HN 0.474 nan 8.240 nan 0.000 0.435 371 Q N 1.273 121.127 119.800 0.090 0.000 2.124 371 Q HA -0.038 4.299 4.340 -0.005 0.000 0.202 371 Q C 2.130 178.259 176.000 0.216 0.000 0.977 371 Q CA 1.698 57.551 55.803 0.083 0.000 0.850 371 Q CB -0.209 28.550 28.738 0.035 0.000 0.901 371 Q HN 0.426 nan 8.270 nan 0.000 0.429 372 K N -0.942 119.598 120.400 0.233 0.000 2.025 372 K HA -0.079 4.238 4.320 -0.005 0.000 0.207 372 K C 1.936 178.760 176.600 0.372 0.000 1.049 372 K CA 1.098 57.538 56.287 0.256 0.000 0.933 372 K CB -0.311 32.317 32.500 0.213 0.000 0.714 372 K HN 0.253 nan 8.250 nan 0.000 0.438 373 A N 0.878 123.989 122.820 0.485 0.000 1.908 373 A HA -0.214 4.103 4.320 -0.005 0.000 0.218 373 A C 2.019 180.064 177.584 0.768 0.000 1.181 373 A CA 1.609 54.061 52.037 0.691 0.000 0.627 373 A CB -0.907 18.591 19.000 0.830 0.000 0.818 373 A HN 0.532 nan 8.150 nan 0.000 0.445 374 F N 1.048 121.289 119.950 0.485 0.000 2.171 374 F HA -0.189 4.334 4.527 -0.007 0.000 0.300 374 F C 1.726 177.642 175.800 0.193 0.000 1.090 374 F CA 2.077 60.230 58.000 0.254 0.000 1.293 374 F CB -0.105 38.788 39.000 -0.179 0.000 1.013 374 F HN 0.230 nan 8.300 nan 0.000 0.486 375 D N 0.092 120.670 120.400 0.297 0.000 2.144 375 D HA -0.095 4.542 4.640 -0.005 0.000 0.200 375 D C 2.472 178.801 176.300 0.048 0.000 0.978 375 D CA 1.401 55.488 54.000 0.146 0.000 0.833 375 D CB -1.019 39.886 40.800 0.175 0.000 0.961 375 D HN 0.438 nan 8.370 nan 0.000 0.470 376 G N 1.170 110.036 108.800 0.110 0.000 2.433 376 G HA2 -0.192 3.764 3.960 -0.005 0.000 0.216 376 G HA3 -0.192 3.764 3.960 -0.005 0.000 0.216 376 G C 1.573 176.414 174.900 -0.097 0.000 1.186 376 G CA 0.260 45.352 45.100 -0.013 0.000 0.779 376 G HN 0.158 nan 8.290 nan 0.000 0.543 377 I N 1.393 121.954 120.570 -0.015 0.000 2.226 377 I HA -0.114 4.053 4.170 -0.005 0.000 0.245 377 I C 2.895 178.939 176.117 -0.121 0.000 1.100 377 I CA 1.375 62.646 61.300 -0.048 0.000 1.374 377 I CB -1.544 36.523 38.000 0.112 0.000 1.057 377 I HN 0.098 nan 8.210 nan 0.000 0.413 378 T N 1.412 115.827 114.554 -0.231 0.000 2.720 378 T HA -0.155 4.192 4.350 -0.005 0.000 0.268 378 T C 1.767 176.394 174.700 -0.122 0.000 1.037 378 T CA 1.377 63.331 62.100 -0.242 0.000 1.144 378 T CB -0.182 68.489 68.868 -0.328 0.000 0.864 378 T HN 0.286 nan 8.240 nan 0.000 0.444 379 N N 0.759 119.401 118.700 -0.097 0.000 2.188 379 N HA -0.042 4.695 4.740 -0.005 0.000 0.184 379 N C 1.859 177.326 175.510 -0.073 0.000 1.018 379 N CA 0.877 53.885 53.050 -0.069 0.000 0.858 379 N CB -0.203 38.250 38.487 -0.058 0.000 0.989 379 N HN 0.468 nan 8.380 nan 0.000 0.426 380 K N 1.106 121.448 120.400 -0.096 0.000 2.002 380 K HA -0.077 4.240 4.320 -0.005 0.000 0.209 380 K C 1.831 178.399 176.600 -0.053 0.000 1.048 380 K CA 1.175 57.410 56.287 -0.088 0.000 0.930 380 K CB -0.076 32.352 32.500 -0.119 0.000 0.714 380 K HN -0.134 nan 8.250 nan 0.000 0.438 381 V N 2.230 122.114 119.914 -0.050 0.000 2.343 381 V HA -0.251 3.866 4.120 -0.005 0.000 0.247 381 V C 2.007 178.085 176.094 -0.027 0.000 1.051 381 V CA 1.973 64.257 62.300 -0.028 0.000 1.036 381 V CB -0.722 31.085 31.823 -0.026 0.000 0.654 381 V HN 0.416 nan 8.190 nan 0.000 0.451 382 N N 0.048 118.725 118.700 -0.038 0.000 2.188 382 N HA -0.105 4.631 4.740 -0.005 0.000 0.184 382 N C 2.125 177.619 175.510 -0.027 0.000 1.018 382 N CA 1.571 54.602 53.050 -0.032 0.000 0.858 382 N CB -0.350 38.118 38.487 -0.032 0.000 0.989 382 N HN 0.390 nan 8.380 nan 0.000 0.426 383 S N 0.199 115.883 115.700 -0.026 0.000 2.356 383 S HA -0.056 4.411 4.470 -0.005 0.000 0.223 383 S C 2.175 176.772 174.600 -0.006 0.000 1.032 383 S CA 0.816 59.006 58.200 -0.017 0.000 1.005 383 S CB -0.260 62.928 63.200 -0.020 0.000 0.867 383 S HN 0.086 nan 8.310 nan 0.000 0.449 384 V N 1.759 121.674 119.914 0.002 0.000 2.490 384 V HA -0.137 3.980 4.120 -0.005 0.000 0.250 384 V C 1.932 178.020 176.094 -0.010 0.000 1.061 384 V CA 1.443 63.758 62.300 0.026 0.000 1.064 384 V CB -0.605 31.249 31.823 0.051 0.000 0.670 384 V HN 0.447 nan 8.190 nan 0.000 0.461 385 I N 0.311 120.861 120.570 -0.033 0.000 2.339 385 I HA -0.114 4.053 4.170 -0.005 0.000 0.245 385 I C 2.515 178.581 176.117 -0.085 0.000 1.096 385 I CA 1.434 62.689 61.300 -0.074 0.000 1.408 385 I CB -0.270 37.698 38.000 -0.053 0.000 1.092 385 I HN 0.454 nan 8.210 nan 0.000 0.423 386 E N 0.840 121.008 120.200 -0.053 0.000 2.474 386 E HA -0.059 4.288 4.350 -0.005 0.000 0.194 386 E C 1.402 177.978 176.600 -0.039 0.000 1.041 386 E CA 0.150 56.521 56.400 -0.048 0.000 0.874 386 E CB 0.099 29.780 29.700 -0.033 0.000 0.914 386 E HN 0.249 nan 8.360 nan 0.000 0.498 387 K N 0.580 120.962 120.400 -0.029 0.000 2.486 387 K HA 0.065 4.381 4.320 -0.005 0.000 0.194 387 K C 0.650 177.241 176.600 -0.015 0.000 1.033 387 K CA 0.065 56.348 56.287 -0.008 0.000 1.004 387 K CB -0.159 32.351 32.500 0.017 0.000 0.798 387 K HN 0.231 nan 8.250 nan 0.000 0.495 388 M N 2.322 121.881 119.600 -0.068 0.000 2.220 388 M HA 0.043 4.520 4.480 -0.005 0.000 0.343 388 M C -0.449 175.789 176.300 -0.103 0.000 1.470 388 M CA -0.338 54.890 55.300 -0.121 0.000 1.161 388 M CB 0.008 32.444 32.600 -0.273 0.000 1.737 388 M HN -0.166 nan 8.290 nan 0.000 0.464 389 N N 2.693 121.358 118.700 -0.059 0.000 2.458 389 N HA 0.277 5.014 4.740 -0.005 0.000 0.270 389 N C -1.289 174.173 175.510 -0.080 0.000 1.102 389 N CA 0.132 53.156 53.050 -0.043 0.000 0.967 389 N CB 0.744 39.233 38.487 0.004 0.000 1.078 389 N HN 0.674 nan 8.380 nan 0.000 0.471 390 T N 2.736 117.246 114.554 -0.072 0.000 2.930 390 T HA 0.337 4.684 4.350 -0.005 0.000 0.313 390 T C -0.940 173.736 174.700 -0.040 0.000 1.019 390 T CA -0.749 61.300 62.100 -0.085 0.000 1.004 390 T CB 0.143 68.946 68.868 -0.107 0.000 0.987 390 T HN 0.604 nan 8.240 nan 0.000 0.456 391 Q N 3.574 123.358 119.800 -0.026 0.000 2.378 391 Q HA 0.565 4.902 4.340 -0.005 0.000 0.276 391 Q C -0.740 175.289 176.000 0.049 0.000 1.083 391 Q CA -1.185 54.636 55.803 0.029 0.000 0.856 391 Q CB 1.588 30.352 28.738 0.043 0.000 1.383 391 Q HN 0.634 nan 8.270 nan 0.000 0.458 392 F N 0.772 120.700 119.950 -0.037 0.000 2.541 392 F HA 0.365 4.889 4.527 -0.006 0.000 0.378 392 F C 0.018 175.800 175.800 -0.031 0.000 1.068 392 F CA 0.837 58.814 58.000 -0.039 0.000 1.199 392 F CB 0.091 39.072 39.000 -0.032 0.000 1.091 392 F HN 0.795 nan 8.300 nan 0.000 0.555 393 E N 3.371 123.374 120.200 -0.327 0.000 2.416 393 E HA 0.727 5.074 4.350 -0.005 0.000 0.273 393 E C -0.623 175.791 176.600 -0.310 0.000 0.935 393 E CA -0.263 56.048 56.400 -0.149 0.000 0.784 393 E CB 1.326 30.983 29.700 -0.071 0.000 1.301 393 E HN 0.790 nan 8.360 nan 0.000 0.454 394 A N -0.696 122.063 122.820 -0.102 0.000 2.055 394 A HA 0.488 4.804 4.320 -0.005 0.000 0.205 394 A C 1.788 179.325 177.584 -0.078 0.000 1.235 394 A CA 1.852 53.829 52.037 -0.100 0.000 0.822 394 A CB -0.229 18.785 19.000 0.022 0.000 0.903 394 A HN 1.634 nan 8.150 nan 0.000 0.473 395 V N -1.160 118.740 119.914 -0.024 0.000 0.558 395 V HA -0.304 3.812 4.120 -0.005 0.000 0.092 395 V C 1.460 177.563 176.094 0.015 0.000 2.022 395 V CA 1.655 63.954 62.300 -0.002 0.000 3.478 395 V CB -2.149 29.652 31.823 -0.036 0.000 0.770 395 V HN 1.143 nan 8.190 nan 0.000 0.801 396 G N 2.863 111.654 108.800 -0.016 0.000 2.367 396 G HA2 0.461 4.417 3.960 -0.005 0.000 0.280 396 G HA3 0.461 4.417 3.960 -0.005 0.000 0.280 396 G C -0.361 174.529 174.900 -0.017 0.000 1.175 396 G CA 0.047 45.142 45.100 -0.008 0.000 1.001 396 G HN 0.638 nan 8.290 nan 0.000 0.437 397 K N 2.101 122.492 120.400 -0.015 0.000 2.221 397 K HA 0.416 4.733 4.320 -0.005 0.000 0.243 397 K C -0.558 175.873 176.600 -0.282 0.000 0.968 397 K CA -0.875 55.320 56.287 -0.153 0.000 0.846 397 K CB 2.192 34.578 32.500 -0.190 0.000 1.141 397 K HN 0.365 nan 8.250 nan 0.000 0.434 398 E N 1.672 121.581 120.200 -0.485 0.000 2.151 398 E HA 0.377 4.724 4.350 -0.005 0.000 0.275 398 E C -1.023 175.168 176.600 -0.682 0.000 0.936 398 E CA -0.367 55.791 56.400 -0.402 0.000 0.777 398 E CB 0.993 30.525 29.700 -0.279 0.000 1.108 398 E HN 0.302 nan 8.360 nan 0.000 0.401 399 F N 0.264 120.216 119.950 0.004 0.000 2.578 399 F HA 0.203 4.727 4.527 -0.006 0.000 0.311 399 F C 0.886 176.706 175.800 0.033 0.000 1.094 399 F CA -0.846 57.164 58.000 0.017 0.000 0.923 399 F CB 1.666 40.676 39.000 0.016 0.000 1.230 399 F HN 0.279 nan 8.300 nan 0.000 0.450 400 S N 0.923 116.769 115.700 0.244 0.000 2.661 400 S HA 0.244 4.711 4.470 -0.005 0.000 0.265 400 S C 0.775 175.461 174.600 0.144 0.000 1.225 400 S CA -0.543 57.760 58.200 0.170 0.000 0.986 400 S CB 0.640 63.935 63.200 0.159 0.000 1.008 400 S HN 0.606 nan 8.310 nan 0.000 0.565 401 N N 0.095 118.863 118.700 0.112 0.000 2.381 401 N HA 0.087 4.823 4.740 -0.005 0.000 0.182 401 N C 0.874 176.424 175.510 0.067 0.000 1.025 401 N CA 0.733 53.833 53.050 0.083 0.000 0.888 401 N CB -0.594 37.936 38.487 0.072 0.000 0.965 401 N HN 0.558 nan 8.380 nan 0.000 0.438 402 L N 0.424 121.692 121.223 0.075 0.000 2.791 402 L HA 0.207 4.544 4.340 -0.005 0.000 0.239 402 L C 0.172 177.075 176.870 0.056 0.000 1.203 402 L CA 0.203 55.078 54.840 0.058 0.000 1.002 402 L CB 0.233 42.327 42.059 0.058 0.000 1.295 402 L HN -0.051 nan 8.230 nan 0.000 0.504 403 E N -0.360 119.880 120.200 0.067 0.000 2.995 403 E HA 0.143 4.490 4.350 -0.005 0.000 0.203 403 E C 1.085 177.660 176.600 -0.042 0.000 0.980 403 E CA -0.208 56.222 56.400 0.050 0.000 1.172 403 E CB 0.623 30.424 29.700 0.168 0.000 1.088 403 E HN 0.284 nan 8.360 nan 0.000 0.463 404 R N 0.376 120.856 120.500 -0.033 0.000 2.115 404 R HA -0.029 4.307 4.340 -0.005 0.000 0.230 404 R C 1.975 178.203 176.300 -0.120 0.000 1.111 404 R CA 0.961 57.020 56.100 -0.068 0.000 0.976 404 R CB 0.059 30.342 30.300 -0.028 0.000 0.870 404 R HN 0.094 nan 8.270 nan 0.000 0.445 405 R N 0.322 120.763 120.500 -0.099 0.000 2.062 405 R HA -0.108 4.228 4.340 -0.005 0.000 0.231 405 R C 2.277 178.473 176.300 -0.173 0.000 1.136 405 R CA 1.062 57.099 56.100 -0.105 0.000 0.948 405 R CB -0.478 29.783 30.300 -0.064 0.000 0.845 405 R HN 0.073 nan 8.270 nan 0.000 0.430 406 L N 1.703 122.800 121.223 -0.209 0.000 2.042 406 L HA -0.203 4.134 4.340 -0.005 0.000 0.210 406 L C 2.239 178.676 176.870 -0.722 0.000 1.076 406 L CA 1.892 56.541 54.840 -0.319 0.000 0.749 406 L CB -0.501 41.441 42.059 -0.195 0.000 0.893 406 L HN 0.215 nan 8.230 nan 0.000 0.432 407 E N -1.002 118.626 120.200 -0.954 0.000 2.110 407 E HA -0.276 4.071 4.350 -0.005 0.000 0.193 407 E C 2.047 178.376 176.600 -0.452 0.000 0.988 407 E CA 1.376 57.109 56.400 -1.112 0.000 0.804 407 E CB -0.347 29.017 29.700 -0.561 0.000 0.745 407 E HN 0.684 nan 8.360 nan 0.000 0.458 408 N N 0.444 118.975 118.700 -0.282 0.000 2.270 408 N HA -0.130 4.606 4.740 -0.005 0.000 0.181 408 N C 2.216 177.653 175.510 -0.121 0.000 1.016 408 N CA 0.471 53.432 53.050 -0.148 0.000 0.870 408 N CB -0.038 38.385 38.487 -0.106 0.000 0.979 408 N HN 0.296 nan 8.380 nan 0.000 0.431 409 L N 1.271 122.407 121.223 -0.145 0.000 2.042 409 L HA -0.213 4.124 4.340 -0.005 0.000 0.210 409 L C 2.206 179.043 176.870 -0.056 0.000 1.076 409 L CA 1.532 56.318 54.840 -0.090 0.000 0.749 409 L CB -0.517 41.491 42.059 -0.085 0.000 0.893 409 L HN 0.243 nan 8.230 nan 0.000 0.432 410 N N 0.043 118.694 118.700 -0.081 0.000 2.120 410 N HA -0.290 4.447 4.740 -0.005 0.000 0.188 410 N C 1.900 177.437 175.510 0.045 0.000 1.024 410 N CA 1.756 54.824 53.050 0.029 0.000 0.852 410 N CB -0.108 38.445 38.487 0.109 0.000 1.003 410 N HN 0.225 nan 8.380 nan 0.000 0.424 411 K N 0.434 120.835 120.400 0.000 0.000 2.001 411 K HA -0.194 4.123 4.320 -0.005 0.000 0.208 411 K C 1.901 178.509 176.600 0.013 0.000 1.048 411 K CA 1.298 57.597 56.287 0.019 0.000 0.932 411 K CB -0.201 32.297 32.500 -0.002 0.000 0.715 411 K HN -0.024 nan 8.250 nan 0.000 0.437 412 K N 1.301 121.691 120.400 -0.017 0.000 2.160 412 K HA -0.161 4.156 4.320 -0.005 0.000 0.206 412 K C 1.994 178.571 176.600 -0.038 0.000 1.047 412 K CA 1.737 58.005 56.287 -0.032 0.000 0.930 412 K CB -0.266 32.205 32.500 -0.048 0.000 0.720 412 K HN 0.288 nan 8.250 nan 0.000 0.450 413 M N -0.363 119.232 119.600 -0.009 0.000 2.156 413 M HA -0.124 4.353 4.480 -0.005 0.000 0.264 413 M C 1.693 178.047 176.300 0.091 0.000 1.067 413 M CA 1.810 57.108 55.300 -0.003 0.000 1.131 413 M CB -0.080 32.571 32.600 0.085 0.000 1.368 413 M HN 0.109 nan 8.290 nan 0.000 0.416 414 E N 0.893 121.183 120.200 0.150 0.000 2.072 414 E HA -0.193 4.154 4.350 -0.005 0.000 0.191 414 E C 1.450 178.161 176.600 0.186 0.000 0.985 414 E CA 1.727 58.258 56.400 0.219 0.000 0.801 414 E CB -0.114 29.681 29.700 0.159 0.000 0.750 414 E HN 0.488 nan 8.360 nan 0.000 0.452 415 D N -0.852 119.606 120.400 0.097 0.000 2.144 415 D HA -0.092 4.545 4.640 -0.005 0.000 0.199 415 D C 1.814 178.133 176.300 0.032 0.000 0.984 415 D CA 1.306 55.349 54.000 0.071 0.000 0.834 415 D CB -0.675 40.142 40.800 0.028 0.000 0.955 415 D HN 0.335 nan 8.370 nan 0.000 0.465 416 G N -0.129 108.637 108.800 -0.057 0.000 2.446 416 G HA2 -0.261 3.696 3.960 -0.005 0.000 0.217 416 G HA3 -0.261 3.696 3.960 -0.005 0.000 0.217 416 G C 1.518 176.308 174.900 -0.183 0.000 1.168 416 G CA 0.322 45.308 45.100 -0.190 0.000 0.771 416 G HN 0.260 nan 8.290 nan 0.000 0.551 417 F N -0.033 119.966 119.950 0.081 0.000 2.186 417 F HA 0.054 4.578 4.527 -0.005 0.000 0.299 417 F C 2.445 178.384 175.800 0.232 0.000 1.090 417 F CA 0.519 58.602 58.000 0.138 0.000 1.307 417 F CB -0.284 38.868 39.000 0.255 0.000 1.019 417 F HN 0.118 nan 8.300 nan 0.000 0.489 418 L N 0.502 121.952 121.223 0.380 0.000 2.043 418 L HA -0.264 4.072 4.340 -0.005 0.000 0.212 418 L C 1.764 178.757 176.870 0.204 0.000 1.075 418 L CA 1.998 57.022 54.840 0.307 0.000 0.752 418 L CB -0.785 41.417 42.059 0.238 0.000 0.891 418 L HN -0.016 nan 8.230 nan 0.000 0.432 419 D N -1.127 119.343 120.400 0.116 0.000 2.123 419 D HA -0.122 4.515 4.640 -0.005 0.000 0.200 419 D C 2.366 178.701 176.300 0.059 0.000 0.976 419 D CA 1.452 55.485 54.000 0.055 0.000 0.831 419 D CB -0.320 40.469 40.800 -0.017 0.000 0.974 419 D HN 0.265 nan 8.370 nan 0.000 0.469 420 V N 0.067 119.991 119.914 0.017 0.000 2.255 420 V HA -0.237 3.879 4.120 -0.005 0.000 0.247 420 V C 2.138 178.211 176.094 -0.034 0.000 1.051 420 V CA 1.580 63.839 62.300 -0.070 0.000 1.018 420 V CB -0.621 31.084 31.823 -0.198 0.000 0.641 420 V HN 0.292 nan 8.190 nan 0.000 0.445 421 W N -0.006 121.383 121.300 0.149 0.000 2.358 421 W HA -0.159 4.499 4.660 -0.004 0.000 0.303 421 W C 2.685 179.193 176.519 -0.017 0.000 1.208 421 W CA 1.525 58.941 57.345 0.119 0.000 1.274 421 W CB -0.760 28.805 29.460 0.176 0.000 1.138 421 W HN 0.126 nan 8.180 nan 0.000 0.515 422 T N -0.476 114.196 114.554 0.197 0.000 2.674 422 T HA -0.308 4.039 4.350 -0.005 0.000 0.265 422 T C 1.355 176.071 174.700 0.026 0.000 1.039 422 T CA 1.661 63.777 62.100 0.027 0.000 1.150 422 T CB -0.873 68.002 68.868 0.013 0.000 0.864 422 T HN 0.124 nan 8.240 nan 0.000 0.427 423 Y N 2.764 123.040 120.300 -0.040 0.000 2.128 423 Y HA -0.216 4.331 4.550 -0.005 0.000 0.284 423 Y C 2.281 178.151 175.900 -0.050 0.000 1.154 423 Y CA 1.507 59.576 58.100 -0.051 0.000 1.149 423 Y CB -0.499 37.930 38.460 -0.051 0.000 0.976 423 Y HN 0.137 nan 8.280 nan 0.000 0.505 424 N N 0.186 118.921 118.700 0.058 0.000 2.120 424 N HA -0.165 4.571 4.740 -0.005 0.000 0.188 424 N C 1.956 177.437 175.510 -0.049 0.000 1.024 424 N CA 1.503 54.549 53.050 -0.008 0.000 0.852 424 N CB -0.867 37.649 38.487 0.049 0.000 1.003 424 N HN 0.505 nan 8.380 nan 0.000 0.424 425 A N 1.612 124.378 122.820 -0.091 0.000 1.873 425 A HA -0.119 4.198 4.320 -0.005 0.000 0.215 425 A C 2.068 179.505 177.584 -0.245 0.000 1.186 425 A CA 1.169 53.031 52.037 -0.292 0.000 0.616 425 A CB -0.347 18.087 19.000 -0.943 0.000 0.823 425 A HN 0.171 nan 8.150 nan 0.000 0.442 426 E N -0.384 119.672 120.200 -0.241 0.000 2.038 426 E HA -0.197 4.149 4.350 -0.005 0.000 0.195 426 E C 1.952 178.428 176.600 -0.206 0.000 1.000 426 E CA 1.226 57.500 56.400 -0.211 0.000 0.803 426 E CB -0.422 29.157 29.700 -0.202 0.000 0.750 426 E HN 0.449 nan 8.360 nan 0.000 0.448 427 L N 0.627 121.682 121.223 -0.280 0.000 2.109 427 L HA -0.128 4.209 4.340 -0.005 0.000 0.207 427 L C 2.463 179.249 176.870 -0.140 0.000 1.086 427 L CA 0.818 55.505 54.840 -0.255 0.000 0.760 427 L CB -0.779 41.046 42.059 -0.389 0.000 0.910 427 L HN 0.128 nan 8.230 nan 0.000 0.437 428 L N -1.252 119.911 121.223 -0.100 0.000 2.042 428 L HA -0.190 4.146 4.340 -0.005 0.000 0.210 428 L C 2.380 179.232 176.870 -0.030 0.000 1.076 428 L CA 1.671 56.492 54.840 -0.032 0.000 0.749 428 L CB -0.549 41.531 42.059 0.034 0.000 0.893 428 L HN 0.032 nan 8.230 nan 0.000 0.432 429 V N -0.430 119.457 119.914 -0.046 0.000 2.358 429 V HA -0.285 3.832 4.120 -0.005 0.000 0.246 429 V C 2.547 178.615 176.094 -0.043 0.000 1.047 429 V CA 1.956 64.235 62.300 -0.034 0.000 1.035 429 V CB -0.452 31.344 31.823 -0.046 0.000 0.658 429 V HN 0.449 nan 8.190 nan 0.000 0.452 430 L N -1.197 119.987 121.223 -0.066 0.000 2.046 430 L HA -0.223 4.114 4.340 -0.005 0.000 0.208 430 L C 2.516 179.357 176.870 -0.048 0.000 1.077 430 L CA 1.776 56.579 54.840 -0.061 0.000 0.747 430 L CB -0.448 41.562 42.059 -0.081 0.000 0.896 430 L HN 0.332 nan 8.230 nan 0.000 0.432 431 M N -1.073 118.496 119.600 -0.051 0.000 2.099 431 M HA -0.148 4.328 4.480 -0.005 0.000 0.262 431 M C 2.133 178.416 176.300 -0.027 0.000 1.067 431 M CA 1.369 56.646 55.300 -0.038 0.000 1.124 431 M CB -0.355 32.222 32.600 -0.039 0.000 1.353 431 M HN 0.087 nan 8.290 nan 0.000 0.410 432 E N 0.550 120.735 120.200 -0.025 0.000 2.204 432 E HA -0.109 4.238 4.350 -0.005 0.000 0.194 432 E C 1.563 178.152 176.600 -0.018 0.000 0.989 432 E CA 0.893 57.279 56.400 -0.023 0.000 0.824 432 E CB -0.440 29.250 29.700 -0.017 0.000 0.756 432 E HN 0.457 nan 8.360 nan 0.000 0.477 433 N N 1.002 119.694 118.700 -0.013 0.000 2.171 433 N HA -0.152 4.585 4.740 -0.005 0.000 0.184 433 N C 1.738 177.250 175.510 0.002 0.000 1.021 433 N CA 1.324 54.372 53.050 -0.003 0.000 0.854 433 N CB -0.205 38.279 38.487 -0.006 0.000 0.994 433 N HN 0.465 nan 8.380 nan 0.000 0.426 434 E N 0.745 120.942 120.200 -0.005 0.000 2.204 434 E HA -0.074 4.272 4.350 -0.005 0.000 0.194 434 E C 1.607 178.219 176.600 0.020 0.000 0.989 434 E CA 0.707 57.108 56.400 0.003 0.000 0.824 434 E CB 0.084 29.779 29.700 -0.008 0.000 0.756 434 E HN 0.084 nan 8.360 nan 0.000 0.477 435 R N 0.544 121.051 120.500 0.012 0.000 2.075 435 R HA -0.025 4.312 4.340 -0.005 0.000 0.232 435 R C 2.320 178.643 176.300 0.038 0.000 1.126 435 R CA 1.750 57.864 56.100 0.023 0.000 0.963 435 R CB -0.949 29.342 30.300 -0.015 0.000 0.858 435 R HN 0.289 nan 8.270 nan 0.000 0.435 436 T N 2.504 117.064 114.554 0.010 0.000 2.674 436 T HA -0.056 4.291 4.350 -0.005 0.000 0.265 436 T C 2.102 176.843 174.700 0.068 0.000 1.039 436 T CA 1.102 63.209 62.100 0.011 0.000 1.150 436 T CB -0.256 68.619 68.868 0.012 0.000 0.864 436 T HN 0.115 nan 8.240 nan 0.000 0.427 437 L N 0.972 122.247 121.223 0.086 0.000 2.012 437 L HA -0.150 4.187 4.340 -0.005 0.000 0.210 437 L C 2.525 179.443 176.870 0.079 0.000 1.073 437 L CA 1.338 56.235 54.840 0.095 0.000 0.748 437 L CB -0.758 41.322 42.059 0.035 0.000 0.891 437 L HN 0.179 nan 8.230 nan 0.000 0.431 438 D N -0.240 120.218 120.400 0.097 0.000 2.144 438 D HA -0.207 4.430 4.640 -0.005 0.000 0.199 438 D C 1.886 178.276 176.300 0.151 0.000 0.984 438 D CA 1.083 55.188 54.000 0.174 0.000 0.834 438 D CB -0.198 40.730 40.800 0.213 0.000 0.955 438 D HN 0.188 nan 8.370 nan 0.000 0.465 439 F N 1.812 121.711 119.950 -0.086 0.000 2.069 439 F HA -0.238 4.284 4.527 -0.007 0.000 0.298 439 F C 2.416 178.052 175.800 -0.273 0.000 1.113 439 F CA 1.637 59.509 58.000 -0.214 0.000 1.214 439 F CB -0.469 38.367 39.000 -0.272 0.000 0.978 439 F HN 0.067 nan 8.300 nan 0.000 0.474 440 H N -0.476 118.451 119.070 -0.238 0.000 2.352 440 H HA -0.183 4.369 4.556 -0.006 0.000 0.299 440 H C 2.037 177.119 175.328 -0.409 0.000 1.097 440 H CA 1.770 57.616 56.048 -0.336 0.000 1.311 440 H CB -0.844 28.787 29.762 -0.218 0.000 1.377 440 H HN 0.312 nan 8.280 nan 0.000 0.504 441 D N 0.244 120.539 120.400 -0.175 0.000 2.106 441 D HA -0.151 4.486 4.640 -0.005 0.000 0.191 441 D C 2.461 178.559 176.300 -0.337 0.000 0.997 441 D CA 1.693 55.573 54.000 -0.200 0.000 0.834 441 D CB -0.224 40.587 40.800 0.018 0.000 0.956 441 D HN 0.231 nan 8.370 nan 0.000 0.448 442 S N -0.444 114.907 115.700 -0.582 0.000 2.368 442 S HA -0.172 4.294 4.470 -0.005 0.000 0.225 442 S C 1.816 176.017 174.600 -0.665 0.000 1.030 442 S CA 1.384 58.973 58.200 -1.018 0.000 0.999 442 S CB -0.340 61.978 63.200 -1.470 0.000 0.844 442 S HN 0.211 nan 8.310 nan 0.000 0.459 443 N N 1.108 119.376 118.700 -0.721 0.000 2.104 443 N HA -0.068 4.669 4.740 -0.005 0.000 0.190 443 N C 1.776 176.858 175.510 -0.713 0.000 1.024 443 N CA 1.485 54.070 53.050 -0.775 0.000 0.853 443 N CB -0.920 36.917 38.487 -1.085 0.000 1.008 443 N HN 0.316 nan 8.380 nan 0.000 0.424 444 V N 1.263 120.774 119.914 -0.673 0.000 2.307 444 V HA -0.204 3.913 4.120 -0.005 0.000 0.245 444 V C 2.389 178.381 176.094 -0.171 0.000 1.045 444 V CA 1.498 63.554 62.300 -0.406 0.000 1.024 444 V CB -0.442 31.183 31.823 -0.330 0.000 0.651 444 V HN 0.264 nan 8.190 nan 0.000 0.449 445 K N 1.086 121.388 120.400 -0.165 0.000 2.063 445 K HA -0.200 4.117 4.320 -0.005 0.000 0.208 445 K C 1.795 178.442 176.600 0.078 0.000 1.048 445 K CA 1.969 58.272 56.287 0.027 0.000 0.928 445 K CB -0.422 32.097 32.500 0.033 0.000 0.713 445 K HN 0.454 nan 8.250 nan 0.000 0.442 446 N N 0.278 118.938 118.700 -0.067 0.000 2.270 446 N HA -0.118 4.618 4.740 -0.005 0.000 0.181 446 N C 1.538 177.060 175.510 0.020 0.000 1.016 446 N CA 0.977 54.008 53.050 -0.032 0.000 0.870 446 N CB -0.258 38.162 38.487 -0.113 0.000 0.979 446 N HN 0.164 nan 8.380 nan 0.000 0.431 447 L N 0.222 121.440 121.223 -0.007 0.000 2.093 447 L HA -0.090 4.246 4.340 -0.005 0.000 0.208 447 L C 2.128 179.100 176.870 0.170 0.000 1.085 447 L CA 1.384 56.256 54.840 0.052 0.000 0.755 447 L CB -0.885 41.165 42.059 -0.016 0.000 0.904 447 L HN 0.107 nan 8.230 nan 0.000 0.435 448 Y N 0.287 120.653 120.300 0.110 0.000 2.114 448 Y HA -0.255 4.291 4.550 -0.006 0.000 0.284 448 Y C 2.268 178.305 175.900 0.229 0.000 1.143 448 Y CA 2.132 60.374 58.100 0.238 0.000 1.135 448 Y CB -0.263 38.373 38.460 0.293 0.000 0.980 448 Y HN 0.268 nan 8.280 nan 0.000 0.499 449 D N 0.081 120.638 120.400 0.261 0.000 2.178 449 D HA -0.174 4.462 4.640 -0.005 0.000 0.201 449 D C 2.039 178.347 176.300 0.012 0.000 0.980 449 D CA 1.280 55.355 54.000 0.124 0.000 0.842 449 D CB -0.265 40.623 40.800 0.147 0.000 0.948 449 D HN 0.367 nan 8.370 nan 0.000 0.472 450 K N 0.405 120.824 120.400 0.032 0.000 2.097 450 K HA -0.078 4.238 4.320 -0.005 0.000 0.205 450 K C 1.832 178.409 176.600 -0.037 0.000 1.050 450 K CA 0.655 56.949 56.287 0.011 0.000 0.938 450 K CB 0.161 32.690 32.500 0.047 0.000 0.718 450 K HN -0.052 nan 8.250 nan 0.000 0.442 451 V N 0.965 120.845 119.914 -0.056 0.000 2.407 451 V HA -0.140 3.977 4.120 -0.005 0.000 0.245 451 V C 2.466 178.282 176.094 -0.462 0.000 1.041 451 V CA 1.571 63.763 62.300 -0.180 0.000 1.040 451 V CB -0.447 31.345 31.823 -0.052 0.000 0.671 451 V HN 0.372 nan 8.190 nan 0.000 0.455 452 R N -0.099 120.105 120.500 -0.493 0.000 2.083 452 R HA -0.183 4.154 4.340 -0.005 0.000 0.237 452 R C 2.236 178.340 176.300 -0.326 0.000 1.137 452 R CA 2.007 57.773 56.100 -0.556 0.000 0.951 452 R CB -0.281 29.864 30.300 -0.258 0.000 0.851 452 R HN 0.385 nan 8.270 nan 0.000 0.434 453 M N 0.304 119.791 119.600 -0.189 0.000 2.539 453 M HA -0.161 4.316 4.480 -0.005 0.000 0.261 453 M C 1.941 178.161 176.300 -0.134 0.000 1.069 453 M CA 1.429 56.656 55.300 -0.123 0.000 1.081 453 M CB 0.129 32.688 32.600 -0.067 0.000 1.412 453 M HN 0.300 nan 8.290 nan 0.000 0.482 454 Q N -0.007 119.689 119.800 -0.173 0.000 2.084 454 Q HA -0.004 4.333 4.340 -0.005 0.000 0.194 454 Q C 2.077 178.010 176.000 -0.111 0.000 0.969 454 Q CA 0.989 56.724 55.803 -0.114 0.000 0.829 454 Q CB -0.034 28.636 28.738 -0.115 0.000 0.904 454 Q HN 0.477 nan 8.270 nan 0.000 0.464 455 L N 0.196 121.218 121.223 -0.336 0.000 2.012 455 L HA -0.195 4.142 4.340 -0.005 0.000 0.210 455 L C 1.390 178.279 176.870 0.032 0.000 1.073 455 L CA 1.005 55.679 54.840 -0.276 0.000 0.748 455 L CB -0.656 41.042 42.059 -0.601 0.000 0.891 455 L HN 0.292 nan 8.230 nan 0.000 0.431 456 R N -0.624 119.829 120.500 -0.079 0.000 3.950 456 R HA -0.313 4.024 4.340 -0.005 0.000 0.351 456 R C 1.430 177.808 176.300 0.131 0.000 0.245 456 R CA 1.984 58.098 56.100 0.024 0.000 1.155 456 R CB -1.539 28.776 30.300 0.025 0.000 0.980 456 R HN 0.257 nan 8.270 nan 0.000 0.569 457 D N 0.570 121.136 120.400 0.278 0.000 2.149 457 D HA -0.004 4.632 4.640 -0.005 0.000 0.201 457 D C 1.265 177.798 176.300 0.388 0.000 0.972 457 D CA 1.269 55.457 54.000 0.314 0.000 0.835 457 D CB -0.464 40.539 40.800 0.339 0.000 0.966 457 D HN 0.393 nan 8.370 nan 0.000 0.476 458 N N 0.005 118.935 118.700 0.384 0.000 2.609 458 N HA -0.025 4.711 4.740 -0.005 0.000 0.190 458 N C -0.004 175.695 175.510 0.315 0.000 1.157 458 N CA -0.067 53.264 53.050 0.468 0.000 0.918 458 N CB 0.580 39.378 38.487 0.518 0.000 0.978 458 N HN 0.074 nan 8.380 nan 0.000 0.448 459 V N -2.612 117.332 119.914 0.049 0.000 2.971 459 V HA 0.363 4.479 4.120 -0.005 0.000 0.309 459 V C -0.757 175.158 176.094 -0.300 0.000 1.130 459 V CA -1.374 60.725 62.300 -0.334 0.000 0.964 459 V CB 2.236 33.823 31.823 -0.392 0.000 1.029 459 V HN -0.126 nan 8.190 nan 0.000 0.427 460 K N 2.136 122.258 120.400 -0.463 0.000 2.262 460 K HA 0.343 4.660 4.320 -0.005 0.000 0.282 460 K C -0.025 176.557 176.600 -0.030 0.000 1.066 460 K CA -0.247 55.929 56.287 -0.185 0.000 0.901 460 K CB 1.028 33.401 32.500 -0.212 0.000 1.089 460 K HN 0.979 nan 8.250 nan 0.000 0.476 461 E N 5.608 125.852 120.200 0.072 0.000 2.159 461 E HA -0.010 4.336 4.350 -0.005 0.000 0.272 461 E C 0.667 177.256 176.600 -0.019 0.000 1.138 461 E CA -0.136 56.312 56.400 0.080 0.000 0.915 461 E CB 0.376 30.171 29.700 0.157 0.000 1.028 461 E HN 0.708 nan 8.360 nan 0.000 0.423 462 L N 3.730 124.903 121.223 -0.084 0.000 2.093 462 L HA -0.026 4.311 4.340 -0.005 0.000 0.208 462 L C 1.702 178.547 176.870 -0.041 0.000 1.085 462 L CA 1.100 55.906 54.840 -0.056 0.000 0.755 462 L CB -0.317 41.704 42.059 -0.064 0.000 0.904 462 L HN 0.937 nan 8.230 nan 0.000 0.435 463 G N -0.034 108.730 108.800 -0.059 0.000 2.201 463 G HA2 -0.248 3.709 3.960 -0.005 0.000 0.212 463 G HA3 -0.248 3.709 3.960 -0.005 0.000 0.212 463 G C 0.443 175.356 174.900 0.021 0.000 0.994 463 G CA 0.331 45.396 45.100 -0.059 0.000 0.644 463 G HN 0.491 nan 8.290 nan 0.000 0.508 464 N N 0.563 119.288 118.700 0.041 0.000 2.230 464 N HA 0.444 5.181 4.740 -0.005 0.000 0.202 464 N C 1.485 177.066 175.510 0.118 0.000 1.119 464 N CA 0.674 53.779 53.050 0.093 0.000 0.851 464 N CB 0.291 38.804 38.487 0.044 0.000 0.990 464 N HN 1.613 nan 8.380 nan 0.000 0.497 465 G N -0.964 107.914 108.800 0.132 0.000 2.141 465 G HA2 -0.227 3.729 3.960 -0.005 0.000 0.231 465 G HA3 -0.227 3.729 3.960 -0.005 0.000 0.231 465 G C -0.276 174.695 174.900 0.119 0.000 0.984 465 G CA 0.051 45.285 45.100 0.223 0.000 0.660 465 G HN 0.463 nan 8.290 nan 0.000 0.525 466 c N -0.321 118.211 118.600 -0.114 0.000 2.454 466 c HA 0.859 5.426 4.570 -0.005 0.000 0.336 466 c C -0.181 173.592 174.090 -0.529 0.000 1.189 466 c CA -0.736 55.483 56.329 -0.184 0.000 1.877 466 c CB 0.898 43.387 42.510 -0.035 0.000 2.348 466 c HN 0.322 nan 8.230 nan 0.000 0.508 467 F N 1.188 121.108 119.950 -0.051 0.000 2.477 467 F HA 0.384 4.907 4.527 -0.006 0.000 0.335 467 F C 0.232 175.834 175.800 -0.330 0.000 1.130 467 F CA -0.397 57.459 58.000 -0.240 0.000 0.948 467 F CB 0.971 39.731 39.000 -0.400 0.000 1.154 467 F HN 0.541 nan 8.300 nan 0.000 0.439 468 E N 3.915 124.029 120.200 -0.144 0.000 2.130 468 E HA 0.292 4.639 4.350 -0.005 0.000 0.284 468 E C -0.965 175.463 176.600 -0.286 0.000 1.018 468 E CA -0.564 55.742 56.400 -0.156 0.000 0.817 468 E CB 0.669 30.305 29.700 -0.107 0.000 1.078 468 E HN 0.415 nan 8.360 nan 0.000 0.396 469 F N 3.260 123.122 119.950 -0.147 0.000 2.529 469 F HA 0.012 4.536 4.527 -0.006 0.000 0.365 469 F C 0.934 176.621 175.800 -0.187 0.000 1.102 469 F CA 0.264 58.125 58.000 -0.231 0.000 1.271 469 F CB 0.439 39.264 39.000 -0.291 0.000 1.120 469 F HN 0.681 nan 8.300 nan 0.000 0.579 470 Y N 0.331 120.723 120.300 0.153 0.000 2.243 470 Y HA -0.111 4.436 4.550 -0.005 0.000 0.293 470 Y C 1.247 177.242 175.900 0.158 0.000 1.124 470 Y CA 0.514 58.704 58.100 0.150 0.000 1.159 470 Y CB -0.145 38.422 38.460 0.177 0.000 1.008 470 Y HN 0.602 nan 8.280 nan 0.000 0.527 471 H N -0.894 118.383 119.070 0.344 0.000 2.499 471 H HA 0.378 4.930 4.556 -0.006 0.000 0.352 471 H C -0.613 174.784 175.328 0.114 0.000 1.237 471 H CA -1.298 54.865 56.048 0.191 0.000 1.343 471 H CB 0.462 30.311 29.762 0.146 0.000 1.578 471 H HN -0.207 nan 8.280 nan 0.000 0.577 472 K N 0.516 120.994 120.400 0.130 0.000 2.270 472 K HA 0.288 4.605 4.320 -0.005 0.000 0.276 472 K C -1.066 175.486 176.600 -0.081 0.000 1.023 472 K CA -0.498 55.785 56.287 -0.007 0.000 0.955 472 K CB 1.067 33.586 32.500 0.031 0.000 0.975 472 K HN 0.552 nan 8.250 nan 0.000 0.471 473 c N 4.517 122.942 118.600 -0.291 0.000 2.653 473 c HA 0.157 4.723 4.570 -0.005 0.000 0.291 473 c C -0.473 173.469 174.090 -0.247 0.000 1.064 473 c CA -0.925 55.153 56.329 -0.419 0.000 1.469 473 c CB -1.237 40.544 42.510 -1.214 0.000 1.861 473 c HN 0.911 nan 8.230 nan 0.000 0.434 474 D N 1.914 122.234 120.400 -0.133 0.000 2.393 474 D HA 0.128 4.764 4.640 -0.005 0.000 0.246 474 D C 0.839 177.070 176.300 -0.115 0.000 1.275 474 D CA -0.204 53.740 54.000 -0.093 0.000 0.979 474 D CB 0.675 41.441 40.800 -0.058 0.000 1.101 474 D HN 0.305 nan 8.370 nan 0.000 0.505 475 D N -1.034 119.308 120.400 -0.096 0.000 2.265 475 D HA -0.130 4.507 4.640 -0.005 0.000 0.208 475 D C 1.475 177.708 176.300 -0.112 0.000 0.977 475 D CA 0.837 54.762 54.000 -0.125 0.000 0.871 475 D CB 0.008 40.758 40.800 -0.083 0.000 0.925 475 D HN 0.366 nan 8.370 nan 0.000 0.485 476 E N -0.441 119.711 120.200 -0.081 0.000 2.158 476 E HA -0.068 4.279 4.350 -0.005 0.000 0.191 476 E C 2.074 178.639 176.600 -0.058 0.000 0.982 476 E CA 0.142 56.505 56.400 -0.062 0.000 0.823 476 E CB -0.288 29.384 29.700 -0.047 0.000 0.766 476 E HN 0.293 nan 8.360 nan 0.000 0.468 477 c N 0.615 119.173 118.600 -0.070 0.000 2.466 477 c HA -0.044 4.523 4.570 -0.005 0.000 0.278 477 c C 2.543 176.613 174.090 -0.033 0.000 1.288 477 c CA 0.278 56.584 56.329 -0.037 0.000 1.722 477 c CB -0.719 41.749 42.510 -0.070 0.000 2.017 477 c HN 0.294 nan 8.230 nan 0.000 0.488 478 M N 1.884 121.409 119.600 -0.125 0.000 2.065 478 M HA -0.111 4.366 4.480 -0.005 0.000 0.259 478 M C 1.811 178.028 176.300 -0.138 0.000 1.071 478 M CA 1.771 56.978 55.300 -0.155 0.000 1.109 478 M CB -1.960 30.448 32.600 -0.320 0.000 1.313 478 M HN 0.443 nan 8.290 nan 0.000 0.408 479 N N 1.011 119.630 118.700 -0.135 0.000 2.133 479 N HA -0.162 4.575 4.740 -0.005 0.000 0.193 479 N C 1.777 177.255 175.510 -0.053 0.000 1.012 479 N CA 1.998 54.989 53.050 -0.100 0.000 0.871 479 N CB -0.818 37.626 38.487 -0.072 0.000 1.011 479 N HN 0.552 nan 8.380 nan 0.000 0.435 480 S N -0.058 115.638 115.700 -0.007 0.000 2.383 480 S HA -0.040 4.427 4.470 -0.005 0.000 0.227 480 S C 2.127 176.776 174.600 0.082 0.000 1.026 480 S CA 1.014 59.246 58.200 0.053 0.000 0.981 480 S CB -0.662 62.594 63.200 0.093 0.000 0.818 480 S HN 0.077 nan 8.310 nan 0.000 0.472 481 V N 2.633 122.583 119.914 0.061 0.000 2.307 481 V HA -0.123 3.993 4.120 -0.005 0.000 0.245 481 V C 2.596 178.628 176.094 -0.102 0.000 1.045 481 V CA 2.022 64.313 62.300 -0.014 0.000 1.024 481 V CB -0.716 31.076 31.823 -0.051 0.000 0.651 481 V HN 0.524 nan 8.190 nan 0.000 0.449 482 K N 0.130 120.386 120.400 -0.240 0.000 2.288 482 K HA -0.094 4.223 4.320 -0.005 0.000 0.201 482 K C 1.891 178.472 176.600 -0.032 0.000 1.048 482 K CA 1.071 57.159 56.287 -0.332 0.000 0.956 482 K CB -0.235 31.931 32.500 -0.557 0.000 0.746 482 K HN 0.367 nan 8.250 nan 0.000 0.461 483 N N -0.072 118.620 118.700 -0.015 0.000 2.207 483 N HA -0.064 4.673 4.740 -0.005 0.000 0.182 483 N C 1.268 176.809 175.510 0.052 0.000 1.020 483 N CA 1.506 54.574 53.050 0.030 0.000 0.858 483 N CB 0.357 38.857 38.487 0.022 0.000 0.991 483 N HN 0.392 nan 8.380 nan 0.000 0.427 484 G N -1.744 107.088 108.800 0.054 0.000 2.201 484 G HA2 -0.259 3.697 3.960 -0.005 0.000 0.212 484 G HA3 -0.259 3.697 3.960 -0.005 0.000 0.212 484 G C 0.985 175.928 174.900 0.070 0.000 0.994 484 G CA 0.677 45.813 45.100 0.061 0.000 0.644 484 G HN 0.348 nan 8.290 nan 0.000 0.508 485 T N -0.506 114.092 114.554 0.073 0.000 3.101 485 T HA 0.218 4.565 4.350 -0.005 0.000 0.214 485 T C 0.771 175.558 174.700 0.145 0.000 1.259 485 T CA 1.422 63.567 62.100 0.076 0.000 1.832 485 T CB -0.367 68.532 68.868 0.052 0.000 1.077 485 T HN 1.436 nan 8.240 nan 0.000 0.356 486 Y N 2.169 122.475 120.300 0.009 0.000 2.522 486 Y HA -0.178 4.369 4.550 -0.006 0.000 0.034 486 Y C -0.351 175.578 175.900 0.048 0.000 1.715 486 Y CA 0.844 58.965 58.100 0.035 0.000 1.408 486 Y CB -0.206 38.286 38.460 0.054 0.000 2.053 486 Y HN 0.749 nan 8.280 nan 0.000 0.257 487 D N 4.579 124.505 120.400 -0.789 0.000 2.724 487 D HA 0.138 4.775 4.640 -0.005 0.000 0.227 487 D C -0.948 175.079 176.300 -0.456 0.000 1.004 487 D CA 0.304 54.035 54.000 -0.447 0.000 0.838 487 D CB -0.269 40.462 40.800 -0.115 0.000 3.251 487 D HN 0.809 nan 8.370 nan 0.000 0.464 488 Y N 1.900 121.897 120.300 -0.505 0.000 2.737 488 Y HA 0.129 4.676 4.550 -0.006 0.000 0.327 488 Y C -2.559 173.141 175.900 -0.334 0.000 0.872 488 Y CA 0.687 58.536 58.100 -0.418 0.000 0.907 488 Y CB -0.727 37.590 38.460 -0.239 0.000 1.354 488 Y HN 0.275 nan 8.280 nan 0.000 0.537 489 P HA 0.134 nan 4.420 nan 0.000 0.235 489 P C -1.303 175.855 177.300 -0.238 0.000 1.080 489 P CA 1.774 64.747 63.100 -0.211 0.000 1.096 489 P CB -0.640 31.018 31.700 -0.070 0.000 1.085 490 K N 2.349 122.606 120.400 -0.238 0.000 1.391 490 K HA 0.088 4.405 4.320 -0.005 0.000 0.897 490 K C -0.888 175.587 176.600 -0.207 0.000 1.204 490 K CA -0.549 55.632 56.287 -0.178 0.000 0.920 490 K CB -1.646 30.674 32.500 -0.299 0.000 2.906 490 K HN 0.267 nan 8.250 nan 0.000 0.268 491 Y N 1.490 121.674 120.300 -0.194 0.000 3.967 491 Y HA -0.212 4.335 4.550 -0.005 0.000 0.249 491 Y C -0.303 175.542 175.900 -0.091 0.000 1.748 491 Y CA 0.426 58.431 58.100 -0.159 0.000 2.027 491 Y CB -0.433 37.886 38.460 -0.236 0.000 1.699 491 Y HN 0.893 nan 8.280 nan 0.000 0.662 492 E N 0.692 120.873 120.200 -0.032 0.000 1.839 492 E HA -0.100 4.247 4.350 -0.005 0.000 0.229 492 E C -0.540 176.161 176.600 0.167 0.000 1.512 492 E CA 1.790 58.221 56.400 0.050 0.000 0.767 492 E CB -0.490 29.241 29.700 0.051 0.000 0.942 492 E HN 0.702 nan 8.360 nan 0.000 0.301 493 E N 2.492 122.797 120.200 0.174 0.000 2.388 493 E HA 0.463 4.810 4.350 -0.005 0.000 0.282 493 E C 0.206 176.726 176.600 -0.133 0.000 1.026 493 E CA 0.200 56.606 56.400 0.009 0.000 0.820 493 E CB 0.757 30.462 29.700 0.007 0.000 1.226 493 E HN 0.409 nan 8.360 nan 0.000 0.432 494 E N -0.343 119.747 120.200 -0.183 0.000 3.182 494 E HA -0.170 4.177 4.350 -0.005 0.000 0.399 494 E C 0.710 177.236 176.600 -0.124 0.000 1.476 494 E CA 2.272 58.587 56.400 -0.142 0.000 1.220 494 E CB -1.591 28.006 29.700 -0.172 0.000 1.538 494 E HN 0.974 nan 8.360 nan 0.000 0.480 495 S N 0.000 115.647 115.700 -0.089 0.000 2.498 495 S HA 0.000 4.467 4.470 -0.005 0.000 0.327 495 S CA 0.000 58.165 58.200 -0.058 0.000 1.107 495 S CB 0.000 63.165 63.200 -0.058 0.000 0.593 495 S HN 0.000 nan 8.310 nan 0.000 0.517