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 3k38_1_D DATA FIRST_RESID 78 DATA SEQUENCE PEWTYPRLSc PGSTFQKALL ISPHRFGETK GNSAPLIIRE PFIAcGPKEc DATA SEQUENCE KHFALTHYAA QPGGYYNGTR GDRNKLRHLI SVKLGKIPTV ENSIFHMAAW DATA SEQUENCE SGSAcHDGKE WTYIGVDGPE NNALLKIKYG EAYTDTYHSY ANNILRTQES DATA SEQUENCE AcNcIGGNcY LMITDGSASG ISECRFLKIR EGRIIKEIFP TGRVKHTEEc DATA SEQUENCE TcGFASNKTI EcAcRDNSYT AKRPFVKLNV ETDTAEIRLM cTETYLDTPR DATA SEQUENCE PDDGSITGPc ESNGDKGSGG IKGGFVHQRM ASKIGRWYSR TMSKTKRMGM DATA SEQUENCE GLYVKYDGDP WTDSDALALS GVMVSMEEPG WYSFGFEIKD KKcDVPcIGI DATA SEQUENCE EMVHDGGKET WHSAATAIYc LMGSGQLLWD TVTGVDMAL 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 78 P HA 0.000 nan 4.420 nan 0.000 0.216 78 P C 0.000 177.187 177.300 -0.188 0.000 1.155 78 P CA 0.000 63.040 63.100 -0.100 0.000 0.800 78 P CB 0.000 31.656 31.700 -0.074 0.000 0.726 79 E N 0.176 120.282 120.200 -0.157 0.000 2.299 79 E HA 0.574 4.898 4.350 -0.044 0.000 0.260 79 E C -0.917 175.596 176.600 -0.145 0.000 0.944 79 E CA -0.515 55.747 56.400 -0.231 0.000 0.815 79 E CB 0.799 30.451 29.700 -0.080 0.000 1.252 79 E HN 0.411 nan 8.360 nan 0.000 0.418 80 W N 1.262 122.555 121.300 -0.012 0.000 2.231 80 W HA 0.124 4.757 4.660 -0.045 0.000 0.341 80 W C 0.580 177.001 176.519 -0.163 0.000 1.298 80 W CA -0.423 56.844 57.345 -0.131 0.000 1.266 80 W CB 0.371 29.694 29.460 -0.229 0.000 1.172 80 W HN 0.336 nan 8.180 nan 0.000 0.568 81 T N 0.021 114.599 114.554 0.041 0.000 2.934 81 T HA 0.604 4.928 4.350 -0.044 0.000 0.283 81 T C -1.147 173.347 174.700 -0.343 0.000 1.005 81 T CA -0.640 61.442 62.100 -0.030 0.000 1.041 81 T CB 1.176 70.062 68.868 0.030 0.000 1.042 81 T HN 0.327 nan 8.240 nan 0.000 0.505 82 Y N -0.159 120.099 120.300 -0.071 0.000 2.562 82 Y HA 0.487 5.011 4.550 -0.044 0.000 0.345 82 Y C -2.422 173.327 175.900 -0.252 0.000 1.045 82 Y CA -2.573 55.404 58.100 -0.205 0.000 1.028 82 Y CB 1.909 40.287 38.460 -0.136 0.000 1.297 82 Y HN 0.537 nan 8.280 nan 0.000 0.463 83 P HA 0.199 nan 4.420 nan 0.000 0.268 83 P C -0.906 176.352 177.300 -0.069 0.000 1.204 83 P CA 0.004 62.977 63.100 -0.212 0.000 0.768 83 P CB 1.063 32.546 31.700 -0.363 0.000 0.842 84 R N 1.512 121.999 120.500 -0.022 0.000 2.875 84 R HA 0.562 4.875 4.340 -0.044 0.000 0.251 84 R C -0.120 176.184 176.300 0.007 0.000 1.123 84 R CA -1.256 54.840 56.100 -0.006 0.000 1.064 84 R CB 0.106 30.409 30.300 0.004 0.000 1.205 84 R HN 0.252 nan 8.270 nan 0.000 0.503 85 L N 0.882 122.111 121.223 0.009 0.000 2.485 85 L HA 0.058 4.371 4.340 -0.044 0.000 0.275 85 L C 0.018 176.906 176.870 0.029 0.000 1.207 85 L CA 0.898 55.752 54.840 0.024 0.000 0.855 85 L CB 0.659 42.730 42.059 0.019 0.000 1.114 85 L HN 0.590 nan 8.230 nan 0.000 0.485 86 S N 1.012 116.740 115.700 0.047 0.000 2.579 86 S HA 0.121 4.565 4.470 -0.044 0.000 0.275 86 S C 0.017 174.630 174.600 0.023 0.000 1.345 86 S CA -0.922 57.301 58.200 0.040 0.000 1.031 86 S CB 0.343 63.586 63.200 0.072 0.000 0.892 86 S HN 0.672 nan 8.310 nan 0.000 0.529 87 c N 3.520 122.118 118.600 -0.004 0.000 2.703 87 c HA 0.235 4.779 4.570 -0.044 0.000 0.411 87 c C -1.720 172.368 174.090 -0.003 0.000 1.290 87 c CA -1.029 55.292 56.329 -0.014 0.000 2.054 87 c CB -0.983 41.503 42.510 -0.040 0.000 2.732 87 c HN 0.618 nan 8.230 nan 0.000 0.650 88 P HA 0.434 nan 4.420 nan 0.000 0.267 88 P C 0.061 177.366 177.300 0.009 0.000 1.200 88 P CA 1.034 64.142 63.100 0.015 0.000 0.772 88 P CB 0.295 31.999 31.700 0.007 0.000 0.855 89 G N -0.089 108.737 108.800 0.043 0.000 2.350 89 G HA2 0.351 4.284 3.960 -0.044 0.000 0.305 89 G HA3 0.351 4.284 3.960 -0.044 0.000 0.305 89 G C -0.287 174.700 174.900 0.145 0.000 1.479 89 G CA 0.013 45.143 45.100 0.050 0.000 0.949 89 G HN 0.504 nan 8.290 nan 0.000 0.651 90 S N -1.873 113.939 115.700 0.187 0.000 2.817 90 S HA 0.587 5.030 4.470 -0.044 0.000 0.262 90 S C 0.344 175.215 174.600 0.452 0.000 1.051 90 S CA 0.929 59.326 58.200 0.327 0.000 1.185 90 S CB 1.052 64.374 63.200 0.202 0.000 1.152 90 S HN 1.543 nan 8.310 nan 0.000 0.653 91 T N 1.010 115.753 114.554 0.315 0.000 2.894 91 T HA 0.681 5.004 4.350 -0.044 0.000 0.309 91 T C -1.868 172.950 174.700 0.197 0.000 1.208 91 T CA -0.401 61.907 62.100 0.346 0.000 1.016 91 T CB 0.885 69.902 68.868 0.249 0.000 1.192 91 T HN 0.096 nan 8.240 nan 0.000 0.491 92 F N 2.629 122.510 119.950 -0.115 0.000 2.378 92 F HA 0.687 5.188 4.527 -0.044 0.000 0.325 92 F C 0.787 176.615 175.800 0.046 0.000 1.097 92 F CA -0.433 57.478 58.000 -0.149 0.000 1.079 92 F CB 1.392 40.277 39.000 -0.192 0.000 1.240 92 F HN 0.374 nan 8.300 nan 0.000 0.519 93 Q N 0.445 120.351 119.800 0.176 0.000 2.501 93 Q HA 0.215 4.529 4.340 -0.044 0.000 0.288 93 Q C -1.103 174.826 176.000 -0.118 0.000 1.051 93 Q CA -1.157 54.722 55.803 0.126 0.000 0.788 93 Q CB 2.408 31.158 28.738 0.019 0.000 1.469 93 Q HN 0.516 nan 8.270 nan 0.000 0.416 94 K N 0.625 120.818 120.400 -0.346 0.000 2.402 94 K HA 0.258 4.551 4.320 -0.044 0.000 0.285 94 K C 0.227 176.590 176.600 -0.396 0.000 1.054 94 K CA 0.473 56.250 56.287 -0.850 0.000 1.001 94 K CB 0.374 32.611 32.500 -0.438 0.000 0.946 94 K HN 0.694 nan 8.250 nan 0.000 0.473 95 A N 4.886 127.479 122.820 -0.379 0.000 1.909 95 A HA 0.186 4.480 4.320 -0.044 0.000 0.209 95 A C -0.105 177.420 177.584 -0.098 0.000 1.247 95 A CA 0.303 52.239 52.037 -0.168 0.000 0.660 95 A CB 0.200 19.131 19.000 -0.116 0.000 0.910 95 A HN 0.599 nan 8.150 nan 0.000 0.465 96 L N -1.280 119.894 121.223 -0.083 0.000 2.545 96 L HA 0.658 4.971 4.340 -0.044 0.000 0.258 96 L C -1.878 174.992 176.870 -0.000 0.000 0.942 96 L CA -0.527 54.300 54.840 -0.022 0.000 0.855 96 L CB 2.062 44.122 42.059 0.003 0.000 1.374 96 L HN 0.251 nan 8.230 nan 0.000 0.411 97 L N 5.356 126.591 121.223 0.021 0.000 2.313 97 L HA 0.673 4.987 4.340 -0.044 0.000 0.283 97 L C -1.241 175.664 176.870 0.059 0.000 1.013 97 L CA -0.210 54.659 54.840 0.048 0.000 0.816 97 L CB 1.358 43.447 42.059 0.049 0.000 1.236 97 L HN 0.478 nan 8.230 nan 0.000 0.419 98 I N 4.466 125.078 120.570 0.070 0.000 2.347 98 I HA 0.244 4.387 4.170 -0.044 0.000 0.283 98 I C 0.188 176.393 176.117 0.147 0.000 1.058 98 I CA 0.049 61.411 61.300 0.104 0.000 1.202 98 I CB 0.560 38.621 38.000 0.102 0.000 1.386 98 I HN 0.665 nan 8.210 nan 0.000 0.475 99 S N 8.518 124.296 115.700 0.130 0.000 2.475 99 S HA 0.434 4.878 4.470 -0.044 0.000 0.249 99 S C -1.534 173.112 174.600 0.077 0.000 1.298 99 S CA -1.287 56.992 58.200 0.131 0.000 1.125 99 S CB 0.689 63.939 63.200 0.084 0.000 1.054 99 S HN 0.270 nan 8.310 nan 0.000 0.484 100 P HA -0.053 nan 4.420 nan 0.000 0.219 100 P C 0.847 178.028 177.300 -0.199 0.000 1.150 100 P CA 0.981 64.061 63.100 -0.033 0.000 0.814 100 P CB -0.020 31.543 31.700 -0.228 0.000 0.787 101 H N -1.036 117.979 119.070 -0.091 0.000 2.556 101 H HA 0.170 4.703 4.556 -0.039 0.000 0.268 101 H C 1.706 176.849 175.328 -0.307 0.000 0.996 101 H CA 0.359 56.248 56.048 -0.266 0.000 1.157 101 H CB -0.003 29.486 29.762 -0.455 0.000 1.355 101 H HN 0.029 nan 8.280 nan 0.000 0.597 102 R N 0.528 120.823 120.500 -0.342 0.000 2.249 102 R HA -0.104 4.210 4.340 -0.044 0.000 0.230 102 R C 0.583 176.422 176.300 -0.767 0.000 1.121 102 R CA 0.741 56.466 56.100 -0.625 0.000 0.997 102 R CB -0.328 29.413 30.300 -0.931 0.000 0.867 102 R HN 0.324 nan 8.270 nan 0.000 0.465 103 F N -2.073 117.831 119.950 -0.076 0.000 2.661 103 F HA 0.321 4.830 4.527 -0.031 0.000 0.306 103 F C 1.762 177.501 175.800 -0.103 0.000 1.094 103 F CA -0.260 57.691 58.000 -0.081 0.000 1.254 103 F CB 0.183 39.131 39.000 -0.087 0.000 1.040 103 F HN -0.119 nan 8.300 nan 0.000 0.562 104 G N 0.159 108.937 108.800 -0.036 0.000 3.327 104 G HA2 0.113 4.047 3.960 -0.044 0.000 0.240 104 G HA3 0.113 4.047 3.960 -0.044 0.000 0.240 104 G C 0.083 174.943 174.900 -0.066 0.000 1.222 104 G CA -0.237 44.808 45.100 -0.092 0.000 0.871 104 G HN 0.197 nan 8.290 nan 0.000 0.525 105 E N -0.448 119.744 120.200 -0.014 0.000 2.383 105 E HA 0.281 4.604 4.350 -0.044 0.000 0.264 105 E C 1.265 177.879 176.600 0.024 0.000 1.050 105 E CA -0.056 56.351 56.400 0.012 0.000 0.896 105 E CB 0.671 30.383 29.700 0.019 0.000 0.982 105 E HN -0.037 nan 8.360 nan 0.000 0.424 106 T N 1.883 116.460 114.554 0.038 0.000 2.833 106 T HA -0.121 4.202 4.350 -0.044 0.000 0.269 106 T C 1.183 175.899 174.700 0.027 0.000 1.054 106 T CA 0.922 63.045 62.100 0.038 0.000 1.135 106 T CB 0.022 68.919 68.868 0.048 0.000 0.869 106 T HN 0.259 nan 8.240 nan 0.000 0.466 107 K N 1.096 121.513 120.400 0.028 0.000 2.486 107 K HA 0.138 4.431 4.320 -0.044 0.000 0.194 107 K C 1.312 177.927 176.600 0.025 0.000 1.033 107 K CA 0.029 56.331 56.287 0.024 0.000 1.004 107 K CB -0.318 32.197 32.500 0.024 0.000 0.798 107 K HN 0.394 nan 8.250 nan 0.000 0.495 108 G N 0.774 109.592 108.800 0.029 0.000 2.557 108 G HA2 0.112 4.046 3.960 -0.044 0.000 0.292 108 G HA3 0.112 4.046 3.960 -0.044 0.000 0.292 108 G C 0.121 175.035 174.900 0.023 0.000 1.237 108 G CA -0.451 44.672 45.100 0.037 0.000 0.978 108 G HN 0.102 nan 8.290 nan 0.000 0.498 109 N N -0.463 118.249 118.700 0.019 0.000 2.451 109 N HA 0.231 4.944 4.740 -0.044 0.000 0.271 109 N C -0.514 174.988 175.510 -0.014 0.000 1.410 109 N CA -0.153 52.897 53.050 -0.001 0.000 0.884 109 N CB 1.179 39.661 38.487 -0.008 0.000 1.332 109 N HN 0.257 nan 8.380 nan 0.000 0.498 110 S N -0.151 115.548 115.700 -0.003 0.000 2.689 110 S HA 0.773 5.217 4.470 -0.044 0.000 0.306 110 S C -0.064 174.521 174.600 -0.024 0.000 1.104 110 S CA -0.681 57.505 58.200 -0.025 0.000 0.973 110 S CB 2.362 65.554 63.200 -0.013 0.000 1.121 110 S HN 0.203 nan 8.310 nan 0.000 0.523 111 A N 2.543 125.337 122.820 -0.044 0.000 3.297 111 A HA 0.487 4.781 4.320 -0.044 0.000 0.304 111 A C -2.820 174.720 177.584 -0.074 0.000 0.963 111 A CA -1.417 50.596 52.037 -0.041 0.000 0.935 111 A CB -0.063 18.924 19.000 -0.022 0.000 1.093 111 A HN 0.477 nan 8.150 nan 0.000 0.480 112 P HA 0.136 nan 4.420 nan 0.000 0.268 112 P C -0.102 177.086 177.300 -0.187 0.000 1.204 112 P CA 0.333 63.297 63.100 -0.228 0.000 0.768 112 P CB 0.940 32.370 31.700 -0.451 0.000 0.842 113 L N 3.868 125.006 121.223 -0.143 0.000 2.439 113 L HA 0.227 4.540 4.340 -0.044 0.000 0.269 113 L C 1.088 177.993 176.870 0.059 0.000 1.179 113 L CA -0.571 54.244 54.840 -0.041 0.000 0.828 113 L CB 0.157 42.158 42.059 -0.096 0.000 1.106 113 L HN 0.291 nan 8.230 nan 0.000 0.467 114 I N 4.231 124.901 120.570 0.166 0.000 2.352 114 I HA 0.208 4.351 4.170 -0.044 0.000 0.290 114 I C -0.079 176.175 176.117 0.227 0.000 1.036 114 I CA 0.009 61.469 61.300 0.266 0.000 1.336 114 I CB 0.716 38.899 38.000 0.305 0.000 1.407 114 I HN 0.421 nan 8.210 nan 0.000 0.497 115 I N 4.658 125.354 120.570 0.210 0.000 3.191 115 I HA 0.734 4.877 4.170 -0.044 0.000 0.313 115 I C -0.681 175.505 176.117 0.114 0.000 1.193 115 I CA -0.717 60.648 61.300 0.108 0.000 0.968 115 I CB 2.076 40.077 38.000 0.001 0.000 1.262 115 I HN 0.415 nan 8.210 nan 0.000 0.456 116 R N 0.332 120.871 120.500 0.066 0.000 2.762 116 R HA 0.408 4.722 4.340 -0.044 0.000 0.271 116 R C -1.179 175.148 176.300 0.045 0.000 1.038 116 R CA -0.972 55.152 56.100 0.039 0.000 0.906 116 R CB 1.591 31.931 30.300 0.066 0.000 1.259 116 R HN 0.806 nan 8.270 nan 0.000 0.457 117 E N 0.268 120.486 120.200 0.031 0.000 2.228 117 E HA -0.154 4.169 4.350 -0.044 0.000 0.213 117 E C -2.480 174.241 176.600 0.201 0.000 1.282 117 E CA 0.466 56.945 56.400 0.132 0.000 0.707 117 E CB -1.142 28.660 29.700 0.170 0.000 1.150 117 E HN 0.246 nan 8.360 nan 0.000 0.362 118 P HA 0.293 nan 4.420 nan 0.000 0.274 118 P C -0.279 176.991 177.300 -0.050 0.000 1.231 118 P CA -0.080 63.072 63.100 0.086 0.000 0.790 118 P CB 0.475 32.319 31.700 0.240 0.000 0.951 119 F N -0.604 119.134 119.950 -0.353 0.000 2.741 119 F HA 0.731 5.235 4.527 -0.038 0.000 0.313 119 F C -1.622 173.958 175.800 -0.366 0.000 1.153 119 F CA -1.368 56.013 58.000 -1.031 0.000 0.931 119 F CB 0.875 39.451 39.000 -0.707 0.000 1.335 119 F HN 0.053 nan 8.300 nan 0.000 0.460 120 I N 1.675 122.108 120.570 -0.228 0.000 2.608 120 I HA 0.806 4.950 4.170 -0.044 0.000 0.295 120 I C -0.845 175.374 176.117 0.169 0.000 1.049 120 I CA -1.150 60.056 61.300 -0.156 0.000 1.063 120 I CB 2.117 39.643 38.000 -0.791 0.000 1.248 120 I HN 0.995 nan 8.210 nan 0.000 0.424 121 A N 4.417 127.466 122.820 0.381 0.000 2.422 121 A HA 0.792 5.085 4.320 -0.044 0.000 0.302 121 A C -1.311 176.648 177.584 0.625 0.000 1.041 121 A CA -0.419 51.967 52.037 0.583 0.000 0.708 121 A CB 1.408 20.885 19.000 0.794 0.000 1.257 121 A HN 0.750 nan 8.150 nan 0.000 0.414 122 c N 1.213 120.102 118.600 0.482 0.000 2.456 122 c HA 0.915 5.458 4.570 -0.044 0.000 0.325 122 c C 1.104 175.268 174.090 0.124 0.000 1.217 122 c CA -0.069 56.478 56.329 0.365 0.000 1.687 122 c CB 1.196 43.886 42.510 0.301 0.000 2.270 122 c HN 1.166 nan 8.230 nan 0.000 0.499 123 G N 1.667 110.431 108.800 -0.059 0.000 2.887 123 G HA2 0.602 4.535 3.960 -0.044 0.000 0.277 123 G HA3 0.602 4.535 3.960 -0.044 0.000 0.277 123 G C -1.841 172.928 174.900 -0.219 0.000 1.346 123 G CA -0.666 44.158 45.100 -0.460 0.000 1.058 123 G HN 0.416 nan 8.290 nan 0.000 0.535 124 P HA -0.039 nan 4.420 nan 0.000 0.222 124 P C 0.861 178.126 177.300 -0.058 0.000 1.147 124 P CA 1.424 64.465 63.100 -0.097 0.000 0.790 124 P CB 0.184 31.840 31.700 -0.074 0.000 0.780 125 K N -2.225 118.134 120.400 -0.068 0.000 2.464 125 K HA 0.290 4.584 4.320 -0.044 0.000 0.206 125 K C 0.698 177.315 176.600 0.030 0.000 1.186 125 K CA -0.256 56.026 56.287 -0.009 0.000 0.990 125 K CB 0.941 33.439 32.500 -0.004 0.000 1.003 125 K HN -0.069 nan 8.250 nan 0.000 0.562 126 E N 0.495 120.732 120.200 0.062 0.000 2.356 126 E HA 0.358 4.682 4.350 -0.044 0.000 0.275 126 E C -1.512 175.206 176.600 0.197 0.000 0.904 126 E CA -1.030 55.441 56.400 0.119 0.000 0.757 126 E CB 2.280 32.072 29.700 0.152 0.000 1.232 126 E HN 0.216 nan 8.360 nan 0.000 0.442 127 c N 3.102 121.792 118.600 0.150 0.000 2.329 127 c HA 0.485 5.029 4.570 -0.044 0.000 0.329 127 c C -0.321 173.782 174.090 0.022 0.000 1.275 127 c CA -0.683 55.747 56.329 0.167 0.000 1.726 127 c CB 0.271 42.863 42.510 0.138 0.000 2.291 127 c HN 0.522 nan 8.230 nan 0.000 0.514 128 K N 1.800 122.167 120.400 -0.055 0.000 2.206 128 K HA 0.295 4.588 4.320 -0.044 0.000 0.264 128 K C -0.395 175.903 176.600 -0.504 0.000 0.967 128 K CA -0.287 55.718 56.287 -0.469 0.000 0.844 128 K CB 1.147 33.027 32.500 -1.033 0.000 1.099 128 K HN 0.814 nan 8.250 nan 0.000 0.441 129 H N 4.190 122.899 119.070 -0.603 0.000 2.761 129 H HA 0.188 4.716 4.556 -0.047 0.000 0.284 129 H C -0.991 173.932 175.328 -0.676 0.000 1.105 129 H CA -0.705 55.048 56.048 -0.491 0.000 1.352 129 H CB 0.258 29.844 29.762 -0.294 0.000 1.423 129 H HN 0.349 nan 8.280 nan 0.000 0.464 130 F N 3.078 122.681 119.950 -0.578 0.000 2.399 130 F HA 0.592 5.099 4.527 -0.034 0.000 0.328 130 F C 0.384 175.732 175.800 -0.752 0.000 1.084 130 F CA -0.129 57.383 58.000 -0.813 0.000 1.053 130 F CB 1.741 39.879 39.000 -1.438 0.000 1.209 130 F HN 0.616 nan 8.300 nan 0.000 0.502 131 A N 1.573 124.209 122.820 -0.308 0.000 2.599 131 A HA 0.752 5.046 4.320 -0.044 0.000 0.290 131 A C -1.909 175.630 177.584 -0.076 0.000 1.101 131 A CA -0.831 51.097 52.037 -0.182 0.000 0.674 131 A CB 1.135 19.996 19.000 -0.232 0.000 1.277 131 A HN 0.659 nan 8.150 nan 0.000 0.419 132 L N 1.590 122.805 121.223 -0.012 0.000 2.255 132 L HA 0.466 4.779 4.340 -0.044 0.000 0.289 132 L C 0.539 177.370 176.870 -0.065 0.000 1.046 132 L CA -0.336 54.498 54.840 -0.010 0.000 0.816 132 L CB 1.357 43.446 42.059 0.050 0.000 1.197 132 L HN 0.780 nan 8.230 nan 0.000 0.427 133 T N 0.705 115.203 114.554 -0.093 0.000 2.909 133 T HA 0.155 4.478 4.350 -0.044 0.000 0.289 133 T C 1.002 175.687 174.700 -0.024 0.000 1.005 133 T CA -0.359 61.702 62.100 -0.065 0.000 1.084 133 T CB 0.508 69.283 68.868 -0.155 0.000 0.975 133 T HN 0.494 nan 8.240 nan 0.000 0.509 134 H N 3.596 122.772 119.070 0.177 0.000 2.556 134 H HA 0.019 4.548 4.556 -0.044 0.000 0.273 134 H C -0.008 175.500 175.328 0.300 0.000 1.030 134 H CA 0.255 56.444 56.048 0.236 0.000 1.156 134 H CB -0.400 29.496 29.762 0.223 0.000 1.326 134 H HN 0.837 nan 8.280 nan 0.000 0.609 135 Y N -0.554 119.882 120.300 0.226 0.000 3.589 135 Y HA -0.263 4.263 4.550 -0.040 0.000 0.218 135 Y C 0.100 176.083 175.900 0.139 0.000 1.234 135 Y CA 0.351 58.564 58.100 0.188 0.000 1.576 135 Y CB -1.369 37.145 38.460 0.091 0.000 1.487 135 Y HN 0.398 nan 8.280 nan 0.000 0.616 136 A N -0.410 122.596 122.820 0.310 0.000 2.515 136 A HA 1.001 5.295 4.320 -0.044 0.000 0.296 136 A C -0.657 177.077 177.584 0.250 0.000 1.094 136 A CA -0.155 52.070 52.037 0.314 0.000 0.718 136 A CB 1.371 20.602 19.000 0.386 0.000 1.307 136 A HN 1.041 nan 8.150 nan 0.000 0.408 137 A N 0.140 123.101 122.820 0.236 0.000 2.387 137 A HA 0.832 5.125 4.320 -0.044 0.000 0.298 137 A C -0.600 177.090 177.584 0.176 0.000 1.165 137 A CA -0.591 51.536 52.037 0.151 0.000 0.814 137 A CB 1.413 20.464 19.000 0.085 0.000 1.357 137 A HN 0.862 nan 8.150 nan 0.000 0.443 138 Q N 0.770 120.595 119.800 0.041 0.000 2.330 138 Q HA 0.464 4.778 4.340 -0.044 0.000 0.269 138 Q C -2.736 173.236 176.000 -0.048 0.000 1.022 138 Q CA -2.188 53.587 55.803 -0.046 0.000 0.796 138 Q CB 2.393 30.859 28.738 -0.453 0.000 1.271 138 Q HN 0.539 nan 8.270 nan 0.000 0.450 139 P HA 0.366 nan 4.420 nan 0.000 0.274 139 P C -0.559 176.791 177.300 0.083 0.000 1.231 139 P CA 0.143 63.303 63.100 0.100 0.000 0.790 139 P CB 1.360 33.098 31.700 0.063 0.000 0.951 140 G N -0.440 108.372 108.800 0.020 0.000 2.506 140 G HA2 0.480 4.414 3.960 -0.044 0.000 0.292 140 G HA3 0.480 4.414 3.960 -0.044 0.000 0.292 140 G C -0.203 174.356 174.900 -0.569 0.000 1.425 140 G CA -0.241 44.771 45.100 -0.146 0.000 0.788 140 G HN 0.460 nan 8.290 nan 0.000 0.490 141 G N -1.455 107.020 108.800 -0.542 0.000 3.453 141 G HA2 0.368 4.302 3.960 -0.044 0.000 0.263 141 G HA3 0.368 4.302 3.960 -0.044 0.000 0.263 141 G C -0.263 174.175 174.900 -0.771 0.000 1.060 141 G CA 0.116 44.782 45.100 -0.723 0.000 0.793 141 G HN 0.348 nan 8.290 nan 0.000 0.532 142 Y N 0.373 120.560 120.300 -0.188 0.000 2.722 142 Y HA 0.355 4.878 4.550 -0.045 0.000 0.314 142 Y C 0.896 176.878 175.900 0.136 0.000 1.008 142 Y CA -1.550 56.545 58.100 -0.009 0.000 1.294 142 Y CB 0.064 38.563 38.460 0.064 0.000 1.231 142 Y HN 0.125 nan 8.280 nan 0.000 0.558 143 Y N -0.979 119.417 120.300 0.160 0.000 2.314 143 Y HA -0.094 4.429 4.550 -0.046 0.000 0.293 143 Y C 1.231 177.187 175.900 0.093 0.000 1.129 143 Y CA -0.298 57.896 58.100 0.156 0.000 1.201 143 Y CB -0.580 37.989 38.460 0.182 0.000 0.999 143 Y HN 0.202 nan 8.280 nan 0.000 0.541 144 N N 0.585 119.413 118.700 0.213 0.000 2.414 144 N HA 0.232 4.946 4.740 -0.044 0.000 0.268 144 N C 1.036 176.598 175.510 0.087 0.000 1.286 144 N CA 1.459 54.581 53.050 0.121 0.000 0.896 144 N CB 0.206 38.746 38.487 0.088 0.000 1.093 144 N HN 0.534 nan 8.380 nan 0.000 0.480 145 G N 1.724 110.536 108.800 0.021 0.000 2.179 145 G HA2 -0.308 3.626 3.960 -0.044 0.000 0.220 145 G HA3 -0.308 3.626 3.960 -0.044 0.000 0.220 145 G C 0.941 175.711 174.900 -0.218 0.000 0.990 145 G CA 0.607 45.687 45.100 -0.033 0.000 0.646 145 G HN 0.752 nan 8.290 nan 0.000 0.517 146 T N -1.615 112.782 114.554 -0.261 0.000 3.035 146 T HA 0.145 4.469 4.350 -0.044 0.000 0.268 146 T C 1.997 176.510 174.700 -0.311 0.000 1.109 146 T CA 1.291 63.034 62.100 -0.594 0.000 1.119 146 T CB -0.147 68.626 68.868 -0.159 0.000 0.900 146 T HN 0.417 nan 8.240 nan 0.000 0.503 147 R N 1.102 121.456 120.500 -0.243 0.000 2.189 147 R HA 0.158 4.472 4.340 -0.044 0.000 0.218 147 R C 1.612 177.809 176.300 -0.171 0.000 1.074 147 R CA 0.492 56.349 56.100 -0.406 0.000 0.991 147 R CB -0.494 29.570 30.300 -0.393 0.000 0.883 147 R HN 0.537 nan 8.270 nan 0.000 0.457 148 G N 0.151 108.908 108.800 -0.072 0.000 2.667 148 G HA2 -0.056 3.878 3.960 -0.044 0.000 0.250 148 G HA3 -0.056 3.878 3.960 -0.044 0.000 0.250 148 G C -0.117 174.892 174.900 0.182 0.000 1.212 148 G CA -0.378 44.742 45.100 0.033 0.000 0.874 148 G HN 0.043 nan 8.290 nan 0.000 0.561 149 D N -0.588 119.885 120.400 0.121 0.000 2.525 149 D HA 0.056 4.669 4.640 -0.044 0.000 0.248 149 D C 0.948 177.288 176.300 0.067 0.000 1.000 149 D CA 0.475 54.556 54.000 0.135 0.000 0.923 149 D CB 0.436 41.285 40.800 0.081 0.000 1.101 149 D HN 0.294 nan 8.370 nan 0.000 0.493 150 R N 1.453 121.875 120.500 -0.130 0.000 2.265 150 R HA 0.461 4.775 4.340 -0.044 0.000 0.319 150 R C -0.428 175.822 176.300 -0.084 0.000 1.006 150 R CA -0.417 55.455 56.100 -0.380 0.000 0.880 150 R CB 1.022 30.741 30.300 -0.968 0.000 1.077 150 R HN 0.132 nan 8.270 nan 0.000 0.454 151 N N -0.059 118.706 118.700 0.108 0.000 3.227 151 N HA 0.080 4.794 4.740 -0.044 0.000 0.241 151 N C -0.686 174.981 175.510 0.260 0.000 1.480 151 N CA -1.036 52.114 53.050 0.166 0.000 0.886 151 N CB 0.850 39.448 38.487 0.186 0.000 1.406 151 N HN 0.207 nan 8.380 nan 0.000 0.514 152 K N -0.304 120.210 120.400 0.190 0.000 2.459 152 K HA 0.290 4.584 4.320 -0.044 0.000 0.193 152 K C 0.654 177.362 176.600 0.180 0.000 1.030 152 K CA 0.564 56.953 56.287 0.170 0.000 1.026 152 K CB -0.233 32.331 32.500 0.107 0.000 0.809 152 K HN 0.431 nan 8.250 nan 0.000 0.504 153 L N -0.139 121.216 121.223 0.219 0.000 2.513 153 L HA 0.115 4.428 4.340 -0.044 0.000 0.222 153 L C 0.787 177.962 176.870 0.508 0.000 1.096 153 L CA -0.270 54.739 54.840 0.282 0.000 0.857 153 L CB 0.175 42.344 42.059 0.184 0.000 1.026 153 L HN -0.055 nan 8.230 nan 0.000 0.469 154 R N 0.321 121.040 120.500 0.366 0.000 2.484 154 R HA 0.120 4.434 4.340 -0.044 0.000 0.293 154 R C -1.003 175.472 176.300 0.292 0.000 1.023 154 R CA 0.461 56.733 56.100 0.287 0.000 1.037 154 R CB 0.011 30.432 30.300 0.202 0.000 0.951 154 R HN 0.046 nan 8.270 nan 0.000 0.418 155 H N 1.946 121.099 119.070 0.138 0.000 2.768 155 H HA 0.331 4.861 4.556 -0.043 0.000 0.371 155 H C -1.183 174.136 175.328 -0.015 0.000 1.151 155 H CA -0.873 55.242 56.048 0.111 0.000 1.165 155 H CB 1.456 31.357 29.762 0.231 0.000 1.722 155 H HN 0.379 nan 8.280 nan 0.000 0.543 156 L N 4.067 125.346 121.223 0.094 0.000 2.315 156 L HA 0.333 4.646 4.340 -0.044 0.000 0.283 156 L C -0.767 176.113 176.870 0.018 0.000 1.089 156 L CA -0.101 54.780 54.840 0.068 0.000 0.833 156 L CB -0.790 41.332 42.059 0.104 0.000 1.170 156 L HN 0.582 nan 8.230 nan 0.000 0.442 157 I N 2.352 122.845 120.570 -0.128 0.000 3.023 157 I HA 0.966 5.110 4.170 -0.044 0.000 0.312 157 I C -0.279 175.722 176.117 -0.193 0.000 1.056 157 I CA -0.377 60.733 61.300 -0.316 0.000 1.033 157 I CB 2.175 39.724 38.000 -0.752 0.000 1.233 157 I HN 0.629 nan 8.210 nan 0.000 0.462 158 S N 1.852 117.347 115.700 -0.342 0.000 2.550 158 S HA 0.894 5.337 4.470 -0.044 0.000 0.270 158 S C -0.794 173.535 174.600 -0.452 0.000 1.145 158 S CA -0.278 57.612 58.200 -0.517 0.000 0.852 158 S CB 1.367 64.088 63.200 -0.799 0.000 1.119 158 S HN 1.712 nan 8.310 nan 0.000 0.465 159 V N -1.050 118.595 119.914 -0.448 0.000 3.040 159 V HA 0.681 4.774 4.120 -0.044 0.000 0.312 159 V C -0.210 175.708 176.094 -0.293 0.000 1.115 159 V CA -1.328 60.789 62.300 -0.305 0.000 0.998 159 V CB 1.550 33.247 31.823 -0.211 0.000 1.042 159 V HN 1.208 nan 8.190 nan 0.000 0.433 160 K N 1.812 122.088 120.400 -0.207 0.000 2.472 160 K HA 0.152 4.445 4.320 -0.044 0.000 0.280 160 K C -0.276 176.262 176.600 -0.103 0.000 1.028 160 K CA -0.425 55.773 56.287 -0.148 0.000 1.045 160 K CB 0.437 32.880 32.500 -0.095 0.000 0.902 160 K HN 0.759 nan 8.250 nan 0.000 0.478 161 L N 5.177 126.347 121.223 -0.088 0.000 2.584 161 L HA 0.061 4.374 4.340 -0.044 0.000 0.272 161 L C 1.044 177.892 176.870 -0.037 0.000 1.195 161 L CA 2.149 56.951 54.840 -0.063 0.000 0.920 161 L CB 0.202 42.221 42.059 -0.066 0.000 1.173 161 L HN 0.991 nan 8.230 nan 0.000 0.489 162 G N 2.970 111.753 108.800 -0.029 0.000 2.352 162 G HA2 -0.178 3.755 3.960 -0.044 0.000 0.204 162 G HA3 -0.178 3.755 3.960 -0.044 0.000 0.204 162 G C 0.210 175.101 174.900 -0.015 0.000 1.004 162 G CA -0.224 44.867 45.100 -0.015 0.000 0.648 162 G HN 0.539 nan 8.290 nan 0.000 0.491 163 K N 1.173 121.556 120.400 -0.027 0.000 2.144 163 K HA 0.549 4.843 4.320 -0.044 0.000 0.270 163 K C 0.447 177.032 176.600 -0.025 0.000 1.005 163 K CA -0.750 55.511 56.287 -0.043 0.000 0.932 163 K CB 1.444 33.901 32.500 -0.073 0.000 1.021 163 K HN 0.170 nan 8.250 nan 0.000 0.462 164 I N 4.749 125.293 120.570 -0.043 0.000 2.471 164 I HA 0.058 4.202 4.170 -0.044 0.000 0.286 164 I C -1.831 174.239 176.117 -0.079 0.000 1.079 164 I CA -2.670 58.611 61.300 -0.031 0.000 1.398 164 I CB 0.294 38.259 38.000 -0.058 0.000 1.403 164 I HN 0.173 nan 8.210 nan 0.000 0.530 165 P HA 0.110 nan 4.420 nan 0.000 0.260 165 P C -0.102 177.105 177.300 -0.156 0.000 1.651 165 P CA -0.140 62.864 63.100 -0.159 0.000 1.139 165 P CB -0.284 31.283 31.700 -0.222 0.000 1.756 166 T N -1.682 112.792 114.554 -0.133 0.000 2.910 166 T HA 0.260 4.584 4.350 -0.044 0.000 0.279 166 T C 1.475 176.127 174.700 -0.080 0.000 0.989 166 T CA -0.695 61.339 62.100 -0.110 0.000 0.968 166 T CB 0.336 69.143 68.868 -0.103 0.000 1.135 166 T HN -0.080 nan 8.240 nan 0.000 0.562 167 V N 1.048 120.938 119.914 -0.040 0.000 2.332 167 V HA -0.161 3.933 4.120 -0.044 0.000 0.248 167 V C 2.704 178.803 176.094 0.008 0.000 1.055 167 V CA 2.153 64.460 62.300 0.012 0.000 1.038 167 V CB -0.975 30.855 31.823 0.012 0.000 0.651 167 V HN 0.903 nan 8.190 nan 0.000 0.450 168 E N -0.380 119.801 120.200 -0.032 0.000 2.140 168 E HA -0.099 4.225 4.350 -0.044 0.000 0.191 168 E C 2.050 178.617 176.600 -0.056 0.000 0.973 168 E CA 0.693 57.069 56.400 -0.041 0.000 0.829 168 E CB -0.177 29.493 29.700 -0.051 0.000 0.781 168 E HN 0.511 nan 8.360 nan 0.000 0.466 169 N N 0.767 119.421 118.700 -0.077 0.000 2.244 169 N HA -0.040 4.673 4.740 -0.044 0.000 0.183 169 N C 0.412 175.849 175.510 -0.120 0.000 1.016 169 N CA 0.519 53.510 53.050 -0.098 0.000 0.866 169 N CB 0.014 38.435 38.487 -0.111 0.000 0.980 169 N HN -0.089 nan 8.380 nan 0.000 0.430 170 S N 0.183 115.809 115.700 -0.123 0.000 2.603 170 S HA 0.331 4.774 4.470 -0.044 0.000 0.268 170 S C 0.218 174.733 174.600 -0.142 0.000 1.317 170 S CA -0.510 57.570 58.200 -0.199 0.000 1.012 170 S CB 1.421 64.436 63.200 -0.309 0.000 0.926 170 S HN 0.162 nan 8.310 nan 0.000 0.539 171 I N 1.486 121.897 120.570 -0.264 0.000 2.474 171 I HA 0.462 4.605 4.170 -0.044 0.000 0.294 171 I C -1.515 174.383 176.117 -0.365 0.000 1.005 171 I CA -0.944 60.212 61.300 -0.241 0.000 1.113 171 I CB 0.790 38.572 38.000 -0.363 0.000 1.289 171 I HN 0.499 nan 8.210 nan 0.000 0.436 172 F N 6.746 126.467 119.950 -0.381 0.000 2.404 172 F HA 0.318 4.812 4.527 -0.055 0.000 0.358 172 F C 1.302 176.943 175.800 -0.266 0.000 1.120 172 F CA -0.401 57.435 58.000 -0.274 0.000 1.144 172 F CB 0.617 39.506 39.000 -0.186 0.000 1.133 172 F HN 0.563 nan 8.300 nan 0.000 0.495 173 H N 3.739 122.826 119.070 0.030 0.000 2.329 173 H HA 0.164 4.695 4.556 -0.041 0.000 0.306 173 H C 0.477 175.868 175.328 0.106 0.000 1.062 173 H CA 1.324 57.318 56.048 -0.090 0.000 1.364 173 H CB 0.431 29.997 29.762 -0.327 0.000 1.409 173 H HN 0.583 nan 8.280 nan 0.000 0.519 174 M N -1.692 118.084 119.600 0.294 0.000 2.755 174 M HA 0.565 5.018 4.480 -0.044 0.000 0.276 174 M C -1.663 174.594 176.300 -0.071 0.000 1.129 174 M CA -0.929 54.512 55.300 0.234 0.000 0.832 174 M CB 2.133 34.911 32.600 0.297 0.000 1.700 174 M HN -0.078 nan 8.290 nan 0.000 0.518 175 A N 1.739 124.346 122.820 -0.356 0.000 2.492 175 A HA 0.742 5.035 4.320 -0.044 0.000 0.254 175 A C 0.041 177.423 177.584 -0.336 0.000 1.091 175 A CA 0.468 52.096 52.037 -0.680 0.000 0.768 175 A CB -0.580 18.161 19.000 -0.431 0.000 1.028 175 A HN 1.889 nan 8.150 nan 0.000 0.498 176 A N 2.873 125.527 122.820 -0.277 0.000 2.565 176 A HA 0.552 4.846 4.320 -0.044 0.000 0.298 176 A C -0.264 177.261 177.584 -0.099 0.000 1.062 176 A CA -0.306 51.570 52.037 -0.268 0.000 0.723 176 A CB 0.388 19.293 19.000 -0.159 0.000 1.282 176 A HN 1.528 nan 8.150 nan 0.000 0.400 177 W N 1.408 122.710 121.300 0.003 0.000 2.991 177 W HA 0.569 5.203 4.660 -0.044 0.000 0.391 177 W C -0.047 176.492 176.519 0.033 0.000 1.054 177 W CA 0.191 57.544 57.345 0.012 0.000 1.856 177 W CB 0.249 29.723 29.460 0.022 0.000 1.132 177 W HN 0.865 nan 8.180 nan 0.000 0.601 178 S N 0.530 116.303 115.700 0.122 0.000 2.562 178 S HA 0.662 5.106 4.470 -0.044 0.000 0.274 178 S C -0.587 174.011 174.600 -0.004 0.000 1.160 178 S CA -0.048 58.236 58.200 0.139 0.000 0.933 178 S CB 1.162 64.477 63.200 0.193 0.000 1.100 178 S HN 0.311 nan 8.310 nan 0.000 0.468 179 G N 1.313 110.136 108.800 0.037 0.000 2.733 179 G HA2 0.828 4.762 3.960 -0.044 0.000 0.288 179 G HA3 0.828 4.762 3.960 -0.044 0.000 0.288 179 G C -1.120 173.696 174.900 -0.141 0.000 1.373 179 G CA -0.466 44.640 45.100 0.011 0.000 0.895 179 G HN 1.014 nan 8.290 nan 0.000 0.479 180 S N -2.057 113.548 115.700 -0.159 0.000 2.615 180 S HA 0.863 5.307 4.470 -0.044 0.000 0.268 180 S C -1.320 173.178 174.600 -0.172 0.000 1.146 180 S CA 0.401 58.354 58.200 -0.412 0.000 0.818 180 S CB 1.328 64.330 63.200 -0.330 0.000 1.111 180 S HN 2.367 nan 8.310 nan 0.000 0.465 181 A N 0.556 123.268 122.820 -0.179 0.000 2.599 181 A HA 0.794 5.087 4.320 -0.044 0.000 0.294 181 A C -1.018 176.611 177.584 0.074 0.000 1.055 181 A CA -0.143 51.819 52.037 -0.125 0.000 0.683 181 A CB 0.382 19.008 19.000 -0.623 0.000 1.278 181 A HN 2.239 nan 8.150 nan 0.000 0.412 182 c N -0.410 118.277 118.600 0.145 0.000 3.283 182 c HA 0.789 5.332 4.570 -0.044 0.000 0.359 182 c C -0.816 173.263 174.090 -0.019 0.000 1.160 182 c CA -0.766 55.657 56.329 0.156 0.000 1.232 182 c CB 0.365 42.924 42.510 0.081 0.000 1.571 182 c HN 1.318 nan 8.230 nan 0.000 0.522 183 H N 0.870 119.734 119.070 -0.343 0.000 2.458 183 H HA 0.563 5.092 4.556 -0.045 0.000 0.330 183 H C 0.490 175.658 175.328 -0.268 0.000 1.111 183 H CA 0.369 56.035 56.048 -0.638 0.000 1.245 183 H CB 1.420 30.468 29.762 -1.190 0.000 1.456 183 H HN 0.843 nan 8.280 nan 0.000 0.488 184 D N 2.146 122.327 120.400 -0.366 0.000 2.395 184 D HA 0.175 4.789 4.640 -0.044 0.000 0.213 184 D C 1.445 177.816 176.300 0.119 0.000 1.110 184 D CA 0.473 54.439 54.000 -0.057 0.000 0.835 184 D CB 0.544 41.347 40.800 0.004 0.000 0.965 184 D HN 0.814 nan 8.370 nan 0.000 0.505 185 G N 0.482 109.350 108.800 0.114 0.000 2.259 185 G HA2 -0.291 3.642 3.960 -0.044 0.000 0.217 185 G HA3 -0.291 3.642 3.960 -0.044 0.000 0.217 185 G C 1.122 176.079 174.900 0.095 0.000 1.001 185 G CA 0.226 45.431 45.100 0.176 0.000 0.627 185 G HN 0.386 nan 8.290 nan 0.000 0.501 186 K N -0.462 119.898 120.400 -0.067 0.000 2.462 186 K HA 0.424 4.717 4.320 -0.044 0.000 0.201 186 K C 0.345 176.802 176.600 -0.239 0.000 1.268 186 K CA 0.666 56.887 56.287 -0.110 0.000 0.933 186 K CB 1.153 33.560 32.500 -0.156 0.000 1.162 186 K HN 0.245 nan 8.250 nan 0.000 0.527 187 E N -0.577 119.231 120.200 -0.653 0.000 2.388 187 E HA 0.177 4.501 4.350 -0.044 0.000 0.280 187 E C -1.981 174.010 176.600 -1.014 0.000 1.019 187 E CA -0.647 55.313 56.400 -0.734 0.000 0.806 187 E CB 0.573 29.808 29.700 -0.775 0.000 1.246 187 E HN -0.001 nan 8.360 nan 0.000 0.443 188 W N 1.880 122.830 121.300 -0.583 0.000 2.253 188 W HA 0.366 5.004 4.660 -0.037 0.000 0.322 188 W C 0.124 176.199 176.519 -0.740 0.000 1.342 188 W CA 0.008 57.009 57.345 -0.574 0.000 1.218 188 W CB 1.240 30.358 29.460 -0.570 0.000 1.205 188 W HN 0.181 nan 8.180 nan 0.000 0.551 189 T N 4.102 118.488 114.554 -0.280 0.000 2.767 189 T HA 0.321 4.644 4.350 -0.044 0.000 0.284 189 T C -1.055 173.444 174.700 -0.335 0.000 0.973 189 T CA -0.434 61.570 62.100 -0.160 0.000 0.996 189 T CB 0.220 69.104 68.868 0.026 0.000 0.927 189 T HN 0.035 nan 8.240 nan 0.000 0.456 190 Y N 2.256 122.575 120.300 0.032 0.000 2.377 190 Y HA 0.659 5.183 4.550 -0.044 0.000 0.339 190 Y C 0.105 175.972 175.900 -0.054 0.000 1.011 190 Y CA -1.353 56.698 58.100 -0.082 0.000 1.093 190 Y CB 0.932 39.299 38.460 -0.154 0.000 1.201 190 Y HN 0.480 nan 8.280 nan 0.000 0.455 191 I N 2.033 122.637 120.570 0.057 0.000 2.465 191 I HA 0.750 4.894 4.170 -0.044 0.000 0.291 191 I C -0.052 176.057 176.117 -0.013 0.000 1.014 191 I CA -0.452 60.848 61.300 0.000 0.000 1.093 191 I CB 2.308 40.270 38.000 -0.064 0.000 1.267 191 I HN 0.787 nan 8.210 nan 0.000 0.431 192 G N 5.165 113.942 108.800 -0.039 0.000 2.711 192 G HA2 0.585 4.519 3.960 -0.044 0.000 0.288 192 G HA3 0.585 4.519 3.960 -0.044 0.000 0.288 192 G C -1.558 173.214 174.900 -0.213 0.000 1.451 192 G CA -0.387 44.654 45.100 -0.099 0.000 1.186 192 G HN 0.305 nan 8.290 nan 0.000 0.560 193 V N 3.384 123.076 119.914 -0.370 0.000 2.394 193 V HA 0.628 4.722 4.120 -0.044 0.000 0.282 193 V C -0.388 174.994 176.094 -1.187 0.000 1.031 193 V CA -0.597 61.326 62.300 -0.628 0.000 0.881 193 V CB 1.186 32.632 31.823 -0.628 0.000 0.982 193 V HN 0.948 nan 8.190 nan 0.000 0.451 194 D N 2.824 122.666 120.400 -0.930 0.000 2.837 194 D HA 0.802 5.416 4.640 -0.044 0.000 0.294 194 D C 0.090 176.246 176.300 -0.239 0.000 1.158 194 D CA 0.018 53.436 54.000 -0.970 0.000 1.073 194 D CB 1.745 42.266 40.800 -0.464 0.000 1.419 194 D HN 1.142 nan 8.370 nan 0.000 0.584 195 G N -0.741 108.171 108.800 0.186 0.000 2.525 195 G HA2 0.112 4.045 3.960 -0.044 0.000 0.685 195 G HA3 0.112 4.045 3.960 -0.044 0.000 0.685 195 G C -2.941 172.191 174.900 0.387 0.000 1.290 195 G CA -0.490 44.751 45.100 0.236 0.000 0.915 195 G HN 0.667 nan 8.290 nan 0.000 0.548 196 P HA 0.281 nan 4.420 nan 0.000 0.274 196 P C 0.885 178.277 177.300 0.154 0.000 1.237 196 P CA -0.062 63.133 63.100 0.158 0.000 0.793 196 P CB 0.902 32.660 31.700 0.096 0.000 0.977 197 E N 1.366 121.595 120.200 0.048 0.000 2.108 197 E HA -0.269 4.054 4.350 -0.044 0.000 0.203 197 E C 1.400 178.027 176.600 0.046 0.000 1.022 197 E CA 2.255 58.657 56.400 0.004 0.000 0.823 197 E CB -0.404 29.270 29.700 -0.044 0.000 0.744 197 E HN 0.677 nan 8.360 nan 0.000 0.456 198 N N -0.565 118.160 118.700 0.043 0.000 2.398 198 N HA -0.068 4.645 4.740 -0.044 0.000 0.188 198 N C 0.596 176.137 175.510 0.051 0.000 1.122 198 N CA 0.250 53.321 53.050 0.035 0.000 0.866 198 N CB 0.336 38.838 38.487 0.024 0.000 0.970 198 N HN -0.081 nan 8.380 nan 0.000 0.462 199 N N 0.245 118.995 118.700 0.083 0.000 2.605 199 N HA 0.225 4.939 4.740 -0.044 0.000 0.265 199 N C -1.169 174.417 175.510 0.127 0.000 1.625 199 N CA -0.258 52.849 53.050 0.095 0.000 0.862 199 N CB 0.650 39.186 38.487 0.082 0.000 1.415 199 N HN 0.358 nan 8.380 nan 0.000 0.513 200 A N 0.311 123.228 122.820 0.161 0.000 2.409 200 A HA 0.542 4.836 4.320 -0.044 0.000 0.246 200 A C -0.389 177.233 177.584 0.064 0.000 1.099 200 A CA 0.059 52.208 52.037 0.187 0.000 0.789 200 A CB 0.343 19.561 19.000 0.362 0.000 1.053 200 A HN 0.426 nan 8.150 nan 0.000 0.503 201 L N 0.182 121.378 121.223 -0.045 0.000 2.470 201 L HA 0.560 4.874 4.340 -0.044 0.000 0.268 201 L C -0.968 175.806 176.870 -0.160 0.000 0.964 201 L CA -0.266 54.508 54.840 -0.111 0.000 0.839 201 L CB 1.764 43.748 42.059 -0.126 0.000 1.276 201 L HN 0.717 nan 8.230 nan 0.000 0.403 202 L N 4.996 126.159 121.223 -0.099 0.000 2.305 202 L HA 0.520 4.833 4.340 -0.044 0.000 0.281 202 L C -0.748 176.081 176.870 -0.069 0.000 1.085 202 L CA -0.066 54.722 54.840 -0.087 0.000 0.813 202 L CB 0.419 42.469 42.059 -0.014 0.000 1.157 202 L HN 0.622 nan 8.230 nan 0.000 0.436 203 K N 6.531 126.895 120.400 -0.059 0.000 2.324 203 K HA 0.561 4.854 4.320 -0.044 0.000 0.253 203 K C -1.275 175.361 176.600 0.060 0.000 0.932 203 K CA -0.573 55.719 56.287 0.007 0.000 0.799 203 K CB 2.315 34.828 32.500 0.020 0.000 1.154 203 K HN 0.491 nan 8.250 nan 0.000 0.425 204 I N 2.127 122.752 120.570 0.092 0.000 2.404 204 I HA 0.340 4.484 4.170 -0.044 0.000 0.293 204 I C -0.368 175.843 176.117 0.156 0.000 0.992 204 I CA -0.784 60.575 61.300 0.097 0.000 1.149 204 I CB 1.641 39.667 38.000 0.044 0.000 1.315 204 I HN 0.386 nan 8.210 nan 0.000 0.446 205 K N 5.106 125.597 120.400 0.153 0.000 2.292 205 K HA 0.387 4.681 4.320 -0.044 0.000 0.257 205 K C -1.775 174.947 176.600 0.204 0.000 0.940 205 K CA -0.690 55.662 56.287 0.108 0.000 0.811 205 K CB 1.576 34.105 32.500 0.049 0.000 1.120 205 K HN 0.467 nan 8.250 nan 0.000 0.428 206 Y N 4.126 124.436 120.300 0.016 0.000 2.402 206 Y HA 0.323 4.850 4.550 -0.040 0.000 0.332 206 Y C 0.605 176.541 175.900 0.060 0.000 0.960 206 Y CA 0.731 58.834 58.100 0.004 0.000 1.228 206 Y CB 0.947 39.401 38.460 -0.009 0.000 1.120 206 Y HN 0.991 nan 8.280 nan 0.000 0.491 207 G N 4.717 113.449 108.800 -0.113 0.000 2.601 207 G HA2 -0.342 3.591 3.960 -0.044 0.000 0.306 207 G HA3 -0.342 3.591 3.960 -0.044 0.000 0.306 207 G C 0.909 175.917 174.900 0.180 0.000 1.172 207 G CA 0.751 45.883 45.100 0.053 0.000 0.966 207 G HN 0.500 nan 8.290 nan 0.000 0.542 208 E N 1.411 121.652 120.200 0.069 0.000 2.364 208 E HA 0.437 4.760 4.350 -0.044 0.000 0.196 208 E C 1.468 178.020 176.600 -0.081 0.000 0.990 208 E CA 0.803 57.209 56.400 0.010 0.000 0.886 208 E CB 0.194 29.915 29.700 0.034 0.000 0.866 208 E HN 0.951 nan 8.360 nan 0.000 0.493 209 A N 1.193 124.004 122.820 -0.016 0.000 2.328 209 A HA 0.368 4.661 4.320 -0.044 0.000 0.284 209 A C -0.865 176.692 177.584 -0.045 0.000 1.160 209 A CA -0.388 51.657 52.037 0.013 0.000 0.818 209 A CB -0.151 18.911 19.000 0.104 0.000 1.087 209 A HN -0.022 nan 8.150 nan 0.000 0.504 210 Y N 1.868 122.241 120.300 0.122 0.000 2.465 210 Y HA 0.247 4.771 4.550 -0.044 0.000 0.331 210 Y C 1.766 177.717 175.900 0.085 0.000 1.102 210 Y CA 0.918 59.079 58.100 0.102 0.000 1.358 210 Y CB 0.901 39.404 38.460 0.072 0.000 1.213 210 Y HN 0.813 nan 8.280 nan 0.000 0.525 211 T N -2.609 112.060 114.554 0.191 0.000 3.028 211 T HA 0.233 4.556 4.350 -0.044 0.000 0.250 211 T C -0.061 174.687 174.700 0.080 0.000 0.979 211 T CA 0.154 62.323 62.100 0.115 0.000 1.004 211 T CB 0.544 69.461 68.868 0.080 0.000 1.120 211 T HN 0.448 nan 8.240 nan 0.000 0.482 212 D N 0.620 121.069 120.400 0.081 0.000 2.615 212 D HA 0.564 5.178 4.640 -0.044 0.000 0.267 212 D C -1.302 175.027 176.300 0.048 0.000 1.236 212 D CA -0.072 53.961 54.000 0.054 0.000 0.839 212 D CB 2.413 43.230 40.800 0.029 0.000 1.380 212 D HN 0.405 nan 8.370 nan 0.000 0.433 213 T N -1.891 112.680 114.554 0.028 0.000 2.883 213 T HA 0.681 5.004 4.350 -0.044 0.000 0.296 213 T C -1.430 173.287 174.700 0.028 0.000 1.117 213 T CA -0.686 61.401 62.100 -0.021 0.000 1.006 213 T CB 1.616 70.400 68.868 -0.141 0.000 1.191 213 T HN 0.338 nan 8.240 nan 0.000 0.508 214 Y N 0.360 120.559 120.300 -0.168 0.000 2.492 214 Y HA 0.517 5.040 4.550 -0.044 0.000 0.346 214 Y C -0.390 175.412 175.900 -0.164 0.000 0.997 214 Y CA -0.836 57.206 58.100 -0.097 0.000 1.025 214 Y CB 1.794 40.245 38.460 -0.016 0.000 1.263 214 Y HN 0.813 nan 8.280 nan 0.000 0.454 215 H N 2.073 120.985 119.070 -0.262 0.000 2.483 215 H HA 0.207 4.737 4.556 -0.043 0.000 0.338 215 H C -0.313 175.041 175.328 0.043 0.000 1.152 215 H CA -0.533 55.459 56.048 -0.093 0.000 1.264 215 H CB 2.113 31.796 29.762 -0.132 0.000 1.510 215 H HN 0.587 nan 8.280 nan 0.000 0.530 216 S N 1.656 117.461 115.700 0.176 0.000 2.575 216 S HA -0.082 4.362 4.470 -0.044 0.000 0.295 216 S C 0.667 175.334 174.600 0.112 0.000 1.267 216 S CA 0.056 58.310 58.200 0.091 0.000 1.074 216 S CB -0.235 63.000 63.200 0.058 0.000 0.829 216 S HN 0.624 nan 8.310 nan 0.000 0.497 217 Y N 2.734 123.108 120.300 0.123 0.000 2.444 217 Y HA 0.643 5.167 4.550 -0.045 0.000 0.252 217 Y C 1.318 177.265 175.900 0.078 0.000 1.091 217 Y CA 0.112 58.271 58.100 0.098 0.000 1.276 217 Y CB -0.271 38.281 38.460 0.155 0.000 1.170 217 Y HN 0.586 nan 8.280 nan 0.000 0.517 218 A N 0.323 123.001 122.820 -0.236 0.000 2.431 218 A HA 0.251 4.544 4.320 -0.044 0.000 0.239 218 A C 0.407 177.948 177.584 -0.073 0.000 1.230 218 A CA -0.002 51.976 52.037 -0.098 0.000 0.928 218 A CB -0.748 18.168 19.000 -0.140 0.000 1.006 218 A HN 0.475 nan 8.150 nan 0.000 0.520 219 N N 0.194 118.852 118.700 -0.070 0.000 2.721 219 N HA -0.185 4.528 4.740 -0.044 0.000 0.249 219 N C -0.491 175.009 175.510 -0.017 0.000 1.072 219 N CA 1.118 54.156 53.050 -0.019 0.000 0.710 219 N CB -0.985 37.505 38.487 0.005 0.000 0.993 219 N HN 0.464 nan 8.380 nan 0.000 0.547 220 N N 0.697 119.375 118.700 -0.038 0.000 2.751 220 N HA 0.259 4.973 4.740 -0.044 0.000 0.238 220 N C -0.911 174.588 175.510 -0.020 0.000 1.351 220 N CA -0.422 52.614 53.050 -0.023 0.000 0.751 220 N CB 0.064 38.538 38.487 -0.022 0.000 1.342 220 N HN 0.270 nan 8.380 nan 0.000 0.540 221 I N 0.770 121.352 120.570 0.020 0.000 7.179 221 I HA -0.323 3.820 4.170 -0.044 0.000 0.126 221 I C -0.045 176.148 176.117 0.127 0.000 1.827 221 I CA -0.017 61.329 61.300 0.077 0.000 2.067 221 I CB -0.827 37.164 38.000 -0.015 0.000 3.592 221 I HN 0.355 nan 8.210 nan 0.000 0.178 222 L N 4.630 125.934 121.223 0.135 0.000 2.578 222 L HA 0.319 4.633 4.340 -0.044 0.000 0.279 222 L C 0.630 177.611 176.870 0.184 0.000 1.227 222 L CA 1.193 56.079 54.840 0.076 0.000 0.900 222 L CB 0.326 42.420 42.059 0.060 0.000 1.144 222 L HN 0.416 nan 8.230 nan 0.000 0.496 223 R N 2.203 122.767 120.500 0.107 0.000 2.764 223 R HA 0.715 5.029 4.340 -0.044 0.000 0.270 223 R C -0.942 175.378 176.300 0.034 0.000 1.014 223 R CA -0.397 55.784 56.100 0.135 0.000 0.904 223 R CB 2.075 32.453 30.300 0.130 0.000 1.236 223 R HN 0.783 nan 8.270 nan 0.000 0.466 224 T N -1.337 113.228 114.554 0.019 0.000 2.618 224 T HA 0.156 4.479 4.350 -0.044 0.000 0.293 224 T C 0.055 174.721 174.700 -0.058 0.000 1.093 224 T CA -0.415 61.648 62.100 -0.061 0.000 1.061 224 T CB 1.520 70.325 68.868 -0.104 0.000 1.498 224 T HN 0.563 nan 8.240 nan 0.000 0.494 225 Q N 0.136 119.860 119.800 -0.127 0.000 2.167 225 Q HA -0.032 4.281 4.340 -0.044 0.000 0.202 225 Q C -0.056 175.886 176.000 -0.097 0.000 0.970 225 Q CA 1.280 57.008 55.803 -0.125 0.000 0.855 225 Q CB 0.043 28.676 28.738 -0.175 0.000 0.911 225 Q HN 0.616 nan 8.270 nan 0.000 0.438 226 E N -0.209 119.899 120.200 -0.153 0.000 2.971 226 E HA -0.178 4.146 4.350 -0.044 0.000 0.278 226 E C -0.452 175.925 176.600 -0.373 0.000 1.009 226 E CA 1.236 57.567 56.400 -0.114 0.000 0.862 226 E CB -2.186 27.647 29.700 0.223 0.000 1.436 226 E HN 0.468 nan 8.360 nan 0.000 0.434 227 S N -2.492 112.783 115.700 -0.708 0.000 2.615 227 S HA 0.765 5.208 4.470 -0.044 0.000 0.269 227 S C -0.205 173.952 174.600 -0.738 0.000 1.161 227 S CA -0.593 57.182 58.200 -0.709 0.000 0.817 227 S CB 1.995 65.157 63.200 -0.064 0.000 1.131 227 S HN 0.636 nan 8.310 nan 0.000 0.467 228 A N 0.663 123.314 122.820 -0.281 0.000 2.540 228 A HA 0.459 4.752 4.320 -0.044 0.000 0.239 228 A C 0.995 178.556 177.584 -0.038 0.000 1.061 228 A CA -0.017 51.999 52.037 -0.035 0.000 0.758 228 A CB -1.480 17.675 19.000 0.259 0.000 0.991 228 A HN 1.605 nan 8.150 nan 0.000 0.502 229 c N 1.680 120.258 118.600 -0.036 0.000 2.574 229 c HA 0.635 5.179 4.570 -0.044 0.000 0.335 229 c C 0.272 174.396 174.090 0.057 0.000 1.493 229 c CA -1.307 55.016 56.329 -0.010 0.000 2.217 229 c CB 0.146 42.634 42.510 -0.037 0.000 2.056 229 c HN 0.797 nan 8.230 nan 0.000 0.607 230 N N -0.396 118.344 118.700 0.067 0.000 2.480 230 N HA 0.381 5.095 4.740 -0.044 0.000 0.289 230 N C -1.644 174.030 175.510 0.273 0.000 1.073 230 N CA -0.131 52.992 53.050 0.122 0.000 0.885 230 N CB 1.729 40.075 38.487 -0.234 0.000 1.421 230 N HN 0.722 nan 8.380 nan 0.000 0.503 231 c N 2.651 121.448 118.600 0.329 0.000 2.355 231 c HA 0.674 5.217 4.570 -0.044 0.000 0.332 231 c C 0.536 174.724 174.090 0.164 0.000 1.255 231 c CA -0.725 55.719 56.329 0.191 0.000 1.792 231 c CB -0.057 42.464 42.510 0.018 0.000 2.300 231 c HN 0.675 nan 8.230 nan 0.000 0.515 232 I N 1.719 122.311 120.570 0.037 0.000 2.610 232 I HA 0.555 4.699 4.170 -0.044 0.000 0.289 232 I C 0.739 176.622 176.117 -0.390 0.000 1.163 232 I CA 0.398 61.560 61.300 -0.230 0.000 1.044 232 I CB 1.476 39.431 38.000 -0.075 0.000 1.251 232 I HN 0.925 nan 8.210 nan 0.000 0.424 233 G N 4.632 112.942 108.800 -0.816 0.000 2.296 233 G HA2 -0.151 3.783 3.960 -0.044 0.000 0.282 233 G HA3 -0.151 3.783 3.960 -0.044 0.000 0.282 233 G C 1.068 175.312 174.900 -1.092 0.000 1.014 233 G CA 0.699 45.376 45.100 -0.705 0.000 0.812 233 G HN 2.071 nan 8.290 nan 0.000 0.508 234 G N -1.505 106.621 108.800 -1.123 0.000 2.217 234 G HA2 -0.293 3.641 3.960 -0.044 0.000 0.246 234 G HA3 -0.293 3.641 3.960 -0.044 0.000 0.246 234 G C 0.157 174.557 174.900 -0.833 0.000 0.990 234 G CA 0.427 44.563 45.100 -1.608 0.000 0.627 234 G HN 1.106 nan 8.290 nan 0.000 0.522 235 N N 0.645 119.019 118.700 -0.542 0.000 2.426 235 N HA 0.479 5.192 4.740 -0.044 0.000 0.257 235 N C -0.293 175.024 175.510 -0.322 0.000 1.002 235 N CA 0.094 52.889 53.050 -0.426 0.000 0.942 235 N CB 1.204 39.483 38.487 -0.346 0.000 1.112 235 N HN 0.258 nan 8.380 nan 0.000 0.499 236 c N 3.036 121.422 118.600 -0.357 0.000 2.273 236 c HA 0.413 4.957 4.570 -0.044 0.000 0.328 236 c C 0.005 173.916 174.090 -0.299 0.000 1.275 236 c CA -0.841 55.374 56.329 -0.191 0.000 1.704 236 c CB -1.353 41.076 42.510 -0.135 0.000 2.326 236 c HN 0.550 nan 8.230 nan 0.000 0.517 237 Y N 2.693 122.970 120.300 -0.039 0.000 2.323 237 Y HA 0.659 5.183 4.550 -0.044 0.000 0.331 237 Y C 0.050 175.961 175.900 0.019 0.000 1.092 237 Y CA -0.620 57.478 58.100 -0.002 0.000 1.150 237 Y CB 0.994 39.447 38.460 -0.013 0.000 1.200 237 Y HN 0.541 nan 8.280 nan 0.000 0.472 238 L N 4.888 126.196 121.223 0.141 0.000 2.464 238 L HA 0.487 4.801 4.340 -0.044 0.000 0.266 238 L C -1.132 175.560 176.870 -0.297 0.000 0.965 238 L CA -0.839 53.967 54.840 -0.055 0.000 0.833 238 L CB 1.781 43.761 42.059 -0.133 0.000 1.296 238 L HN 0.701 nan 8.230 nan 0.000 0.405 239 M N 6.418 125.685 119.600 -0.555 0.000 2.216 239 M HA 0.498 4.951 4.480 -0.044 0.000 0.356 239 M C -1.005 174.996 176.300 -0.497 0.000 1.205 239 M CA -0.402 54.284 55.300 -1.023 0.000 1.122 239 M CB 0.727 32.734 32.600 -0.989 0.000 1.571 239 M HN 0.711 nan 8.290 nan 0.000 0.464 240 I N 1.284 121.602 120.570 -0.421 0.000 2.689 240 I HA 0.747 4.891 4.170 -0.044 0.000 0.299 240 I C -0.785 175.303 176.117 -0.048 0.000 1.059 240 I CA -0.511 60.682 61.300 -0.178 0.000 1.055 240 I CB 2.462 40.381 38.000 -0.134 0.000 1.243 240 I HN 0.599 nan 8.210 nan 0.000 0.425 241 T N 1.764 116.331 114.554 0.022 0.000 2.864 241 T HA 0.486 4.810 4.350 -0.044 0.000 0.299 241 T C -1.981 172.700 174.700 -0.032 0.000 1.166 241 T CA -0.273 61.866 62.100 0.065 0.000 1.007 241 T CB 1.770 70.630 68.868 -0.013 0.000 1.219 241 T HN 0.868 nan 8.240 nan 0.000 0.506 242 D N -0.258 120.058 120.400 -0.139 0.000 2.886 242 D HA 0.626 5.239 4.640 -0.044 0.000 0.216 242 D C -0.442 175.745 176.300 -0.188 0.000 1.256 242 D CA 0.591 54.404 54.000 -0.310 0.000 0.844 242 D CB 1.826 42.060 40.800 -0.944 0.000 1.669 242 D HN 1.086 nan 8.370 nan 0.000 0.513 243 G N 0.724 109.454 108.800 -0.118 0.000 2.359 243 G HA2 0.267 4.201 3.960 -0.044 0.000 0.314 243 G HA3 0.267 4.201 3.960 -0.044 0.000 0.314 243 G C -0.863 174.027 174.900 -0.017 0.000 1.364 243 G CA -0.284 44.781 45.100 -0.058 0.000 0.978 243 G HN 0.424 nan 8.290 nan 0.000 0.615 244 S N -0.496 115.219 115.700 0.025 0.000 2.558 244 S HA 0.433 4.877 4.470 -0.044 0.000 0.288 244 S C 1.831 176.501 174.600 0.118 0.000 1.318 244 S CA 0.999 59.229 58.200 0.050 0.000 1.056 244 S CB 0.786 64.016 63.200 0.050 0.000 0.853 244 S HN 2.064 nan 8.310 nan 0.000 0.505 245 A N 3.918 126.789 122.820 0.086 0.000 2.121 245 A HA 0.064 4.357 4.320 -0.044 0.000 0.218 245 A C 1.983 179.586 177.584 0.031 0.000 1.154 245 A CA 1.426 53.531 52.037 0.113 0.000 0.679 245 A CB -0.283 18.745 19.000 0.047 0.000 0.795 245 A HN 0.731 nan 8.150 nan 0.000 0.458 246 S N -1.884 113.807 115.700 -0.016 0.000 2.559 246 S HA 0.431 4.874 4.470 -0.044 0.000 0.226 246 S C 0.897 175.402 174.600 -0.158 0.000 1.000 246 S CA 0.213 58.340 58.200 -0.123 0.000 0.948 246 S CB 0.663 63.813 63.200 -0.082 0.000 0.870 246 S HN 0.778 nan 8.310 nan 0.000 0.497 247 G N 1.088 109.879 108.800 -0.016 0.000 3.310 247 G HA2 0.479 4.413 3.960 -0.044 0.000 0.174 247 G HA3 0.479 4.413 3.960 -0.044 0.000 0.174 247 G C -0.915 174.182 174.900 0.328 0.000 1.097 247 G CA -0.587 44.556 45.100 0.071 0.000 0.795 247 G HN 0.130 nan 8.290 nan 0.000 0.670 248 I N 1.931 122.682 120.570 0.303 0.000 2.598 248 I HA 0.315 4.458 4.170 -0.044 0.000 0.284 248 I C -0.157 176.016 176.117 0.094 0.000 1.140 248 I CA 0.367 61.823 61.300 0.260 0.000 1.420 248 I CB 0.523 38.623 38.000 0.167 0.000 1.387 248 I HN 0.087 nan 8.210 nan 0.000 0.553 249 S N 5.527 121.182 115.700 -0.076 0.000 2.312 249 S HA 0.166 4.609 4.470 -0.044 0.000 0.173 249 S C -0.063 174.477 174.600 -0.100 0.000 1.488 249 S CA -0.716 57.348 58.200 -0.227 0.000 1.239 249 S CB 0.495 63.322 63.200 -0.621 0.000 1.215 249 S HN 0.572 nan 8.310 nan 0.000 0.438 250 E N 2.462 122.701 120.200 0.066 0.000 2.220 250 E HA 0.180 4.504 4.350 -0.044 0.000 0.272 250 E C 0.590 177.311 176.600 0.201 0.000 1.099 250 E CA -0.424 56.055 56.400 0.131 0.000 0.907 250 E CB 0.216 30.012 29.700 0.160 0.000 1.022 250 E HN 0.774 nan 8.360 nan 0.000 0.428 251 C N 3.498 122.879 119.300 0.134 0.000 2.580 251 C HA 0.614 5.048 4.460 -0.044 0.000 0.371 251 C C 0.209 175.270 174.990 0.118 0.000 1.308 251 C CA -0.778 58.310 59.018 0.117 0.000 2.428 251 C CB 0.299 28.047 27.740 0.013 0.000 2.529 251 C HN 0.798 nan 8.230 nan 0.000 0.657 252 R N 0.097 120.607 120.500 0.017 0.000 2.888 252 R HA 0.704 5.017 4.340 -0.044 0.000 0.264 252 R C -1.627 174.566 176.300 -0.177 0.000 1.045 252 R CA -0.448 55.636 56.100 -0.027 0.000 0.962 252 R CB 1.542 31.740 30.300 -0.170 0.000 1.210 252 R HN 0.726 nan 8.270 nan 0.000 0.479 253 F N 1.114 120.957 119.950 -0.178 0.000 2.520 253 F HA 0.449 4.949 4.527 -0.044 0.000 0.322 253 F C -0.277 175.378 175.800 -0.242 0.000 1.103 253 F CA -0.800 57.108 58.000 -0.153 0.000 0.926 253 F CB 1.510 40.472 39.000 -0.063 0.000 1.154 253 F HN 0.018 nan 8.300 nan 0.000 0.453 254 L N 3.736 124.880 121.223 -0.132 0.000 2.275 254 L HA 0.410 4.724 4.340 -0.044 0.000 0.288 254 L C -0.080 176.683 176.870 -0.179 0.000 1.046 254 L CA -0.767 53.943 54.840 -0.216 0.000 0.805 254 L CB 1.415 43.286 42.059 -0.314 0.000 1.193 254 L HN 0.523 nan 8.230 nan 0.000 0.426 255 K N 4.656 124.907 120.400 -0.249 0.000 2.284 255 K HA 0.493 4.786 4.320 -0.044 0.000 0.287 255 K C -0.932 175.447 176.600 -0.369 0.000 1.081 255 K CA -0.347 55.657 56.287 -0.471 0.000 0.910 255 K CB 0.501 32.733 32.500 -0.447 0.000 1.088 255 K HN 0.485 nan 8.250 nan 0.000 0.478 256 I N 4.284 124.624 120.570 -0.384 0.000 2.378 256 I HA 0.376 4.520 4.170 -0.044 0.000 0.291 256 I C -0.158 175.762 176.117 -0.329 0.000 0.992 256 I CA -0.775 60.353 61.300 -0.287 0.000 1.154 256 I CB 1.785 39.656 38.000 -0.214 0.000 1.315 256 I HN 0.448 nan 8.210 nan 0.000 0.448 257 R N 5.364 125.674 120.500 -0.317 0.000 2.439 257 R HA 0.324 4.638 4.340 -0.044 0.000 0.310 257 R C -0.386 175.660 176.300 -0.424 0.000 0.955 257 R CA -0.338 55.540 56.100 -0.369 0.000 0.853 257 R CB 0.891 30.997 30.300 -0.323 0.000 1.171 257 R HN 0.708 nan 8.270 nan 0.000 0.449 258 E N 2.675 122.504 120.200 -0.619 0.000 2.440 258 E HA -0.282 4.041 4.350 -0.044 0.000 0.246 258 E C 0.489 176.398 176.600 -1.152 0.000 1.165 258 E CA 0.798 56.491 56.400 -1.179 0.000 0.726 258 E CB -1.047 28.332 29.700 -0.534 0.000 1.271 258 E HN 1.178 nan 8.360 nan 0.000 0.397 259 G N -0.259 108.088 108.800 -0.754 0.000 2.195 259 G HA2 -0.345 3.588 3.960 -0.044 0.000 0.246 259 G HA3 -0.345 3.588 3.960 -0.044 0.000 0.246 259 G C 0.235 175.040 174.900 -0.159 0.000 0.984 259 G CA 0.395 45.327 45.100 -0.279 0.000 0.633 259 G HN 0.266 nan 8.290 nan 0.000 0.525 260 R N -0.313 120.067 120.500 -0.200 0.000 2.562 260 R HA 0.659 4.972 4.340 -0.044 0.000 0.298 260 R C 0.104 176.328 176.300 -0.126 0.000 0.961 260 R CA -0.916 55.113 56.100 -0.118 0.000 0.881 260 R CB 1.464 31.710 30.300 -0.091 0.000 1.159 260 R HN 0.221 nan 8.270 nan 0.000 0.450 261 I N 4.807 125.330 120.570 -0.077 0.000 2.452 261 I HA 0.039 4.182 4.170 -0.044 0.000 0.287 261 I C 1.327 177.399 176.117 -0.074 0.000 1.079 261 I CA 0.421 61.671 61.300 -0.082 0.000 1.387 261 I CB 0.612 38.605 38.000 -0.013 0.000 1.404 261 I HN 0.698 nan 8.210 nan 0.000 0.522 262 I N 2.440 122.941 120.570 -0.114 0.000 4.227 262 I HA 0.430 4.573 4.170 -0.044 0.000 0.334 262 I C 0.326 176.392 176.117 -0.085 0.000 1.341 262 I CA -0.146 61.097 61.300 -0.094 0.000 1.123 262 I CB 0.206 38.134 38.000 -0.119 0.000 1.097 262 I HN 0.419 nan 8.210 nan 0.000 0.399 263 K N 1.593 121.928 120.400 -0.108 0.000 2.562 263 K HA 0.423 4.717 4.320 -0.044 0.000 0.267 263 K C -1.433 175.081 176.600 -0.143 0.000 0.938 263 K CA -0.462 55.767 56.287 -0.096 0.000 0.840 263 K CB 2.404 34.851 32.500 -0.088 0.000 1.390 263 K HN 0.096 nan 8.250 nan 0.000 0.428 264 E N 3.104 123.194 120.200 -0.184 0.000 2.156 264 E HA 0.348 4.671 4.350 -0.044 0.000 0.279 264 E C -0.758 175.473 176.600 -0.616 0.000 0.965 264 E CA -0.519 55.640 56.400 -0.401 0.000 0.789 264 E CB 1.650 31.088 29.700 -0.438 0.000 1.098 264 E HN 0.328 nan 8.360 nan 0.000 0.397 265 I N 3.896 124.147 120.570 -0.532 0.000 2.355 265 I HA 0.231 4.375 4.170 -0.044 0.000 0.288 265 I C -0.898 174.973 176.117 -0.410 0.000 0.999 265 I CA -0.686 60.398 61.300 -0.361 0.000 1.163 265 I CB 0.533 38.488 38.000 -0.075 0.000 1.316 265 I HN 0.391 nan 8.210 nan 0.000 0.454 266 F N 7.246 127.221 119.950 0.042 0.000 2.390 266 F HA 0.429 4.930 4.527 -0.044 0.000 0.361 266 F C -1.962 173.864 175.800 0.044 0.000 1.124 266 F CA -2.576 55.444 58.000 0.032 0.000 1.149 266 F CB -0.096 38.905 39.000 0.002 0.000 1.160 266 F HN 0.235 nan 8.300 nan 0.000 0.501 267 P HA 0.242 nan 4.420 nan 0.000 0.272 267 P C -0.168 177.203 177.300 0.118 0.000 1.223 267 P CA -0.342 62.843 63.100 0.142 0.000 0.784 267 P CB 0.804 32.609 31.700 0.175 0.000 0.923 268 T N -1.939 112.659 114.554 0.074 0.000 2.940 268 T HA 0.764 5.087 4.350 -0.044 0.000 0.288 268 T C 0.425 175.123 174.700 -0.002 0.000 1.045 268 T CA -0.024 62.100 62.100 0.040 0.000 1.018 268 T CB 1.566 70.453 68.868 0.032 0.000 1.151 268 T HN 0.749 nan 8.240 nan 0.000 0.529 269 G N 0.890 109.669 108.800 -0.035 0.000 2.601 269 G HA2 -0.119 3.815 3.960 -0.044 0.000 0.224 269 G HA3 -0.119 3.815 3.960 -0.044 0.000 0.224 269 G C -0.459 174.391 174.900 -0.083 0.000 1.171 269 G CA -0.413 44.631 45.100 -0.093 0.000 1.009 269 G HN 0.860 nan 8.290 nan 0.000 0.589 270 R N 1.625 122.056 120.500 -0.116 0.000 2.419 270 R HA 0.391 4.704 4.340 -0.044 0.000 0.305 270 R C 1.273 177.562 176.300 -0.018 0.000 1.242 270 R CA 0.713 56.763 56.100 -0.083 0.000 1.105 270 R CB -0.020 30.211 30.300 -0.115 0.000 1.116 270 R HN 1.275 nan 8.270 nan 0.000 0.523 271 V N 1.315 121.231 119.914 0.004 0.000 3.380 271 V HA 0.191 4.285 4.120 -0.044 0.000 0.307 271 V C 1.868 178.002 176.094 0.067 0.000 1.434 271 V CA -0.203 62.127 62.300 0.050 0.000 1.075 271 V CB 0.114 31.972 31.823 0.058 0.000 0.954 271 V HN 0.473 nan 8.190 nan 0.000 0.444 272 K N 0.887 121.315 120.400 0.046 0.000 2.052 272 K HA -0.216 4.077 4.320 -0.044 0.000 0.215 272 K C 0.569 177.311 176.600 0.237 0.000 1.053 272 K CA 2.329 58.654 56.287 0.063 0.000 0.934 272 K CB -0.127 32.319 32.500 -0.090 0.000 0.717 272 K HN 0.797 nan 8.250 nan 0.000 0.450 273 H N -1.397 117.768 119.070 0.158 0.000 3.128 273 H HA 0.206 4.735 4.556 -0.044 0.000 0.336 273 H C -1.890 173.513 175.328 0.125 0.000 1.026 273 H CA -0.576 55.580 56.048 0.180 0.000 1.376 273 H CB 1.705 31.627 29.762 0.268 0.000 1.882 273 H HN -0.056 nan 8.280 nan 0.000 0.479 274 T N 4.829 119.429 114.554 0.076 0.000 3.071 274 T HA 0.358 4.681 4.350 -0.044 0.000 0.311 274 T C -1.179 173.538 174.700 0.028 0.000 1.042 274 T CA -0.964 61.207 62.100 0.118 0.000 1.028 274 T CB 1.619 70.551 68.868 0.107 0.000 1.068 274 T HN 0.727 nan 8.240 nan 0.000 0.451 275 E N 0.964 121.213 120.200 0.082 0.000 2.445 275 E HA 0.539 4.863 4.350 -0.044 0.000 0.279 275 E C -1.156 175.466 176.600 0.037 0.000 1.018 275 E CA -1.266 55.158 56.400 0.042 0.000 0.816 275 E CB 1.091 30.831 29.700 0.067 0.000 1.356 275 E HN 0.498 nan 8.360 nan 0.000 0.462 276 E N -0.323 119.887 120.200 0.017 0.000 2.199 276 E HA -0.220 4.103 4.350 -0.044 0.000 0.208 276 E C -0.699 175.904 176.600 0.005 0.000 1.310 276 E CA 0.477 56.880 56.400 0.004 0.000 0.709 276 E CB -1.872 27.816 29.700 -0.021 0.000 1.127 276 E HN 0.445 nan 8.360 nan 0.000 0.354 277 c N 1.023 119.624 118.600 0.001 0.000 2.634 277 c HA 0.078 4.621 4.570 -0.044 0.000 0.418 277 c C 1.252 175.384 174.090 0.071 0.000 1.373 277 c CA 0.051 56.405 56.329 0.041 0.000 1.756 277 c CB -0.095 42.446 42.510 0.052 0.000 2.589 277 c HN 0.307 nan 8.230 nan 0.000 0.602 278 T N 3.829 118.465 114.554 0.136 0.000 2.753 278 T HA 0.363 4.687 4.350 -0.044 0.000 0.297 278 T C -0.111 174.746 174.700 0.261 0.000 0.981 278 T CA -0.262 61.964 62.100 0.209 0.000 0.956 278 T CB 0.182 69.225 68.868 0.292 0.000 0.936 278 T HN 0.782 nan 8.240 nan 0.000 0.463 279 c N 2.778 121.484 118.600 0.177 0.000 2.454 279 c HA 1.024 5.568 4.570 -0.044 0.000 0.336 279 c C 0.955 175.082 174.090 0.062 0.000 1.189 279 c CA -0.517 55.892 56.329 0.134 0.000 1.877 279 c CB 1.170 43.733 42.510 0.087 0.000 2.348 279 c HN 1.106 nan 8.230 nan 0.000 0.508 280 G N 0.259 109.060 108.800 0.002 0.000 2.646 280 G HA2 0.610 4.544 3.960 -0.044 0.000 0.291 280 G HA3 0.610 4.544 3.960 -0.044 0.000 0.291 280 G C -1.536 173.194 174.900 -0.283 0.000 1.445 280 G CA -0.506 44.570 45.100 -0.039 0.000 0.814 280 G HN 0.427 nan 8.290 nan 0.000 0.495 281 F N 1.432 121.293 119.950 -0.148 0.000 2.506 281 F HA 0.441 4.941 4.527 -0.045 0.000 0.371 281 F C 1.561 176.961 175.800 -0.667 0.000 1.078 281 F CA 0.442 58.268 58.000 -0.289 0.000 1.195 281 F CB 1.773 40.695 39.000 -0.131 0.000 1.099 281 F HN 0.588 nan 8.300 nan 0.000 0.548 282 A N 2.453 124.943 122.820 -0.549 0.000 1.975 282 A HA 0.184 4.478 4.320 -0.044 0.000 0.215 282 A C 0.948 178.464 177.584 -0.112 0.000 1.170 282 A CA 1.273 53.027 52.037 -0.472 0.000 0.656 282 A CB -0.240 18.647 19.000 -0.189 0.000 0.821 282 A HN 0.699 nan 8.150 nan 0.000 0.449 283 S N -3.042 112.647 115.700 -0.019 0.000 2.800 283 S HA 0.285 4.728 4.470 -0.044 0.000 0.293 283 S C 0.004 174.635 174.600 0.052 0.000 1.209 283 S CA -0.318 57.892 58.200 0.017 0.000 0.884 283 S CB 0.192 63.395 63.200 0.006 0.000 1.244 283 S HN 0.039 nan 8.310 nan 0.000 0.540 284 N N 0.498 119.200 118.700 0.005 0.000 2.512 284 N HA 0.072 4.785 4.740 -0.044 0.000 0.183 284 N C 1.093 176.629 175.510 0.043 0.000 1.073 284 N CA 0.742 53.791 53.050 -0.002 0.000 0.911 284 N CB -0.209 38.267 38.487 -0.019 0.000 0.964 284 N HN 0.644 nan 8.380 nan 0.000 0.447 285 K N -0.573 119.846 120.400 0.032 0.000 2.308 285 K HA 0.095 4.388 4.320 -0.044 0.000 0.197 285 K C -0.374 176.215 176.600 -0.017 0.000 1.049 285 K CA 0.654 56.947 56.287 0.008 0.000 0.991 285 K CB 0.545 33.042 32.500 -0.005 0.000 0.836 285 K HN -0.106 nan 8.250 nan 0.000 0.500 286 T N 0.835 115.386 114.554 -0.006 0.000 2.921 286 T HA 0.438 4.762 4.350 -0.044 0.000 0.297 286 T C -0.686 173.940 174.700 -0.122 0.000 1.013 286 T CA -0.624 61.429 62.100 -0.078 0.000 0.990 286 T CB 1.934 70.762 68.868 -0.066 0.000 1.023 286 T HN -0.005 nan 8.240 nan 0.000 0.447 287 I N 2.536 122.949 120.570 -0.262 0.000 2.412 287 I HA 0.429 4.573 4.170 -0.044 0.000 0.296 287 I C 0.141 176.121 176.117 -0.229 0.000 0.987 287 I CA -0.659 60.417 61.300 -0.374 0.000 1.180 287 I CB 1.617 39.283 38.000 -0.557 0.000 1.340 287 I HN 0.545 nan 8.210 nan 0.000 0.455 288 E N 4.915 125.059 120.200 -0.093 0.000 2.248 288 E HA 0.544 4.868 4.350 -0.044 0.000 0.267 288 E C -1.596 175.042 176.600 0.062 0.000 0.877 288 E CA -0.674 55.722 56.400 -0.006 0.000 0.759 288 E CB 2.398 32.301 29.700 0.338 0.000 1.182 288 E HN 0.519 nan 8.360 nan 0.000 0.418 289 c N 1.607 120.053 118.600 -0.256 0.000 2.712 289 c HA 0.816 5.360 4.570 -0.044 0.000 0.308 289 c C -0.144 173.649 174.090 -0.494 0.000 1.201 289 c CA -0.860 55.414 56.329 -0.091 0.000 1.554 289 c CB 1.027 43.584 42.510 0.079 0.000 2.117 289 c HN 0.797 nan 8.230 nan 0.000 0.480 290 A N 1.336 124.004 122.820 -0.253 0.000 2.258 290 A HA 0.756 5.050 4.320 -0.044 0.000 0.316 290 A C -0.270 177.324 177.584 0.017 0.000 1.279 290 A CA -0.181 51.748 52.037 -0.181 0.000 0.876 290 A CB 0.090 18.968 19.000 -0.204 0.000 1.170 290 A HN 0.997 nan 8.150 nan 0.000 0.520 291 c N 0.809 119.435 118.600 0.042 0.000 2.710 291 c HA 0.794 5.338 4.570 -0.044 0.000 0.367 291 c C 0.443 174.568 174.090 0.059 0.000 1.315 291 c CA -0.796 55.569 56.329 0.061 0.000 1.764 291 c CB 1.477 44.037 42.510 0.083 0.000 2.182 291 c HN 0.948 nan 8.230 nan 0.000 0.491 292 R N 1.230 121.765 120.500 0.059 0.000 2.338 292 R HA 0.368 4.681 4.340 -0.044 0.000 0.317 292 R C -1.401 174.974 176.300 0.125 0.000 0.968 292 R CA -0.069 56.062 56.100 0.052 0.000 0.849 292 R CB 0.736 31.042 30.300 0.010 0.000 1.128 292 R HN 0.806 nan 8.270 nan 0.000 0.448 293 D N 3.161 123.607 120.400 0.077 0.000 2.373 293 D HA 0.070 4.683 4.640 -0.044 0.000 0.227 293 D C -0.140 176.045 176.300 -0.191 0.000 1.091 293 D CA -0.223 53.800 54.000 0.037 0.000 0.840 293 D CB 1.355 42.185 40.800 0.050 0.000 1.060 293 D HN 0.632 nan 8.370 nan 0.000 0.502 294 N N 1.532 119.953 118.700 -0.465 0.000 2.336 294 N HA 0.023 4.736 4.740 -0.044 0.000 0.189 294 N C 0.577 175.792 175.510 -0.492 0.000 1.113 294 N CA 0.362 53.194 53.050 -0.365 0.000 0.858 294 N CB 0.544 38.933 38.487 -0.163 0.000 0.970 294 N HN 0.137 nan 8.380 nan 0.000 0.471 295 S N -1.481 113.774 115.700 -0.742 0.000 2.891 295 S HA 0.171 4.614 4.470 -0.044 0.000 0.247 295 S C 0.677 174.892 174.600 -0.642 0.000 1.063 295 S CA 0.030 57.758 58.200 -0.788 0.000 0.857 295 S CB -0.030 62.412 63.200 -1.263 0.000 0.800 295 S HN 0.287 nan 8.310 nan 0.000 0.540 296 Y N 1.403 121.597 120.300 -0.176 0.000 2.535 296 Y HA 0.453 4.977 4.550 -0.044 0.000 0.266 296 Y C 1.098 176.932 175.900 -0.111 0.000 1.088 296 Y CA 0.144 58.178 58.100 -0.109 0.000 1.285 296 Y CB 0.424 38.842 38.460 -0.071 0.000 1.166 296 Y HN 0.194 nan 8.280 nan 0.000 0.525 297 T N -1.249 113.313 114.554 0.012 0.000 2.868 297 T HA 0.650 4.973 4.350 -0.044 0.000 0.306 297 T C 0.142 174.787 174.700 -0.091 0.000 1.224 297 T CA -0.102 61.966 62.100 -0.052 0.000 1.012 297 T CB 1.519 70.363 68.868 -0.039 0.000 1.221 297 T HN 0.001 nan 8.240 nan 0.000 0.499 298 A N 2.372 125.102 122.820 -0.150 0.000 2.238 298 A HA 0.363 4.656 4.320 -0.044 0.000 0.210 298 A C 0.796 178.322 177.584 -0.097 0.000 1.179 298 A CA 0.176 52.136 52.037 -0.128 0.000 0.827 298 A CB -0.190 18.714 19.000 -0.160 0.000 0.856 298 A HN 0.692 nan 8.150 nan 0.000 0.488 299 K N 1.188 121.511 120.400 -0.128 0.000 2.326 299 K HA 0.230 4.524 4.320 -0.044 0.000 0.275 299 K C -0.304 176.301 176.600 0.009 0.000 1.018 299 K CA -0.154 56.115 56.287 -0.031 0.000 0.962 299 K CB 0.620 33.097 32.500 -0.039 0.000 0.953 299 K HN 0.305 nan 8.250 nan 0.000 0.475 300 R N 3.459 123.978 120.500 0.031 0.000 2.298 300 R HA 0.147 4.461 4.340 -0.044 0.000 0.310 300 R C -2.316 174.058 176.300 0.124 0.000 1.068 300 R CA -1.924 54.213 56.100 0.061 0.000 0.957 300 R CB 0.263 30.592 30.300 0.049 0.000 1.003 300 R HN 0.358 nan 8.270 nan 0.000 0.454 301 P HA -0.044 nan 4.420 nan 0.000 0.268 301 P C -1.009 176.445 177.300 0.258 0.000 1.205 301 P CA 0.267 63.471 63.100 0.173 0.000 0.771 301 P CB 0.355 32.142 31.700 0.145 0.000 0.858 302 F N 3.364 123.439 119.950 0.207 0.000 2.496 302 F HA 0.340 4.841 4.527 -0.044 0.000 0.341 302 F C -0.759 175.296 175.800 0.426 0.000 1.134 302 F CA -0.802 57.364 58.000 0.276 0.000 0.968 302 F CB 1.050 40.238 39.000 0.312 0.000 1.205 302 F HN -0.046 nan 8.300 nan 0.000 0.436 303 V N 5.932 125.872 119.914 0.042 0.000 2.546 303 V HA 0.327 4.420 4.120 -0.044 0.000 0.284 303 V C -0.365 175.750 176.094 0.036 0.000 1.050 303 V CA -0.644 61.730 62.300 0.124 0.000 0.981 303 V CB 1.440 33.299 31.823 0.060 0.000 0.990 303 V HN 0.577 nan 8.190 nan 0.000 0.474 304 K N 5.089 125.603 120.400 0.190 0.000 2.425 304 K HA 0.548 4.841 4.320 -0.044 0.000 0.259 304 K C -1.141 175.411 176.600 -0.079 0.000 0.978 304 K CA -0.462 55.839 56.287 0.023 0.000 0.883 304 K CB 2.011 34.507 32.500 -0.008 0.000 1.110 304 K HN 0.518 nan 8.250 nan 0.000 0.436 305 L N 3.706 124.787 121.223 -0.236 0.000 2.298 305 L HA 0.330 4.643 4.340 -0.044 0.000 0.284 305 L C -0.730 175.970 176.870 -0.284 0.000 1.013 305 L CA -0.719 53.911 54.840 -0.350 0.000 0.824 305 L CB 0.979 42.663 42.059 -0.625 0.000 1.221 305 L HN 0.594 nan 8.230 nan 0.000 0.418 306 N N 4.015 122.598 118.700 -0.196 0.000 2.408 306 N HA 0.055 4.769 4.740 -0.044 0.000 0.257 306 N C 0.655 176.047 175.510 -0.197 0.000 1.064 306 N CA -0.271 52.689 53.050 -0.149 0.000 0.952 306 N CB 1.827 40.271 38.487 -0.070 0.000 1.093 306 N HN 0.558 nan 8.380 nan 0.000 0.490 307 V N 1.183 120.958 119.914 -0.231 0.000 3.306 307 V HA 0.121 4.214 4.120 -0.044 0.000 0.264 307 V C 1.390 177.459 176.094 -0.042 0.000 1.149 307 V CA 0.942 63.076 62.300 -0.277 0.000 1.143 307 V CB -0.451 31.170 31.823 -0.337 0.000 0.767 307 V HN 0.541 nan 8.190 nan 0.000 0.476 308 E N 1.817 122.000 120.200 -0.028 0.000 2.086 308 E HA -0.068 4.255 4.350 -0.044 0.000 0.190 308 E C 2.260 178.867 176.600 0.013 0.000 0.975 308 E CA 1.554 57.960 56.400 0.010 0.000 0.813 308 E CB -0.112 29.592 29.700 0.006 0.000 0.768 308 E HN 0.822 nan 8.360 nan 0.000 0.457 309 T N -1.843 112.710 114.554 -0.002 0.000 3.081 309 T HA 0.009 4.333 4.350 -0.044 0.000 0.250 309 T C 0.168 174.873 174.700 0.008 0.000 1.100 309 T CA 0.119 62.222 62.100 0.006 0.000 1.038 309 T CB 0.113 68.983 68.868 0.004 0.000 0.962 309 T HN -0.108 nan 8.240 nan 0.000 0.516 310 D N 2.278 122.678 120.400 -0.001 0.000 2.699 310 D HA -0.116 4.497 4.640 -0.044 0.000 0.239 310 D C -0.122 176.168 176.300 -0.016 0.000 1.136 310 D CA 1.479 55.487 54.000 0.014 0.000 0.668 310 D CB -1.745 39.095 40.800 0.067 0.000 1.060 310 D HN 0.812 nan 8.370 nan 0.000 0.429 311 T N -2.735 111.792 114.554 -0.044 0.000 2.829 311 T HA 0.800 5.124 4.350 -0.044 0.000 0.280 311 T C -0.174 174.484 174.700 -0.071 0.000 0.999 311 T CA -0.463 61.619 62.100 -0.029 0.000 0.983 311 T CB 2.699 71.568 68.868 0.002 0.000 0.968 311 T HN 0.300 nan 8.240 nan 0.000 0.446 312 A N 2.111 124.897 122.820 -0.055 0.000 2.371 312 A HA 0.794 5.088 4.320 -0.044 0.000 0.311 312 A C -0.527 177.072 177.584 0.024 0.000 1.068 312 A CA -0.823 51.161 52.037 -0.088 0.000 0.744 312 A CB 1.507 20.362 19.000 -0.242 0.000 1.239 312 A HN 0.948 nan 8.150 nan 0.000 0.435 313 E N 1.482 121.741 120.200 0.098 0.000 2.288 313 E HA 0.720 5.043 4.350 -0.044 0.000 0.268 313 E C -1.574 175.159 176.600 0.222 0.000 0.885 313 E CA -0.539 55.956 56.400 0.158 0.000 0.767 313 E CB 1.579 31.446 29.700 0.278 0.000 1.220 313 E HN 0.615 nan 8.360 nan 0.000 0.427 314 I N 3.164 123.761 120.570 0.044 0.000 2.533 314 I HA 0.521 4.665 4.170 -0.044 0.000 0.290 314 I C -0.412 175.539 176.117 -0.276 0.000 1.056 314 I CA -0.740 60.594 61.300 0.055 0.000 1.057 314 I CB 1.971 40.029 38.000 0.098 0.000 1.240 314 I HN 0.368 nan 8.210 nan 0.000 0.423 315 R N 4.965 125.223 120.500 -0.403 0.000 2.740 315 R HA 0.636 4.949 4.340 -0.044 0.000 0.273 315 R C -1.219 174.997 176.300 -0.140 0.000 0.998 315 R CA -1.087 54.653 56.100 -0.601 0.000 0.900 315 R CB 2.623 32.072 30.300 -1.419 0.000 1.223 315 R HN 0.455 nan 8.270 nan 0.000 0.466 316 L N 2.440 123.616 121.223 -0.078 0.000 2.461 316 L HA 0.204 4.517 4.340 -0.044 0.000 0.272 316 L C 0.583 177.527 176.870 0.124 0.000 1.197 316 L CA 0.187 55.057 54.840 0.051 0.000 0.836 316 L CB 0.239 42.299 42.059 0.002 0.000 1.105 316 L HN 0.428 nan 8.230 nan 0.000 0.477 317 M N 1.777 121.458 119.600 0.136 0.000 2.238 317 M HA -0.032 4.422 4.480 -0.044 0.000 0.350 317 M C 0.928 177.242 176.300 0.024 0.000 1.321 317 M CA 0.031 55.358 55.300 0.046 0.000 1.097 317 M CB 0.736 33.297 32.600 -0.065 0.000 1.713 317 M HN 0.746 nan 8.290 nan 0.000 0.455 318 c N 2.169 120.770 118.600 0.002 0.000 2.514 318 c HA 0.017 4.561 4.570 -0.044 0.000 0.271 318 c C 1.570 175.659 174.090 -0.002 0.000 1.399 318 c CA 0.330 56.668 56.329 0.016 0.000 1.765 318 c CB -0.520 41.997 42.510 0.010 0.000 1.893 318 c HN 0.887 nan 8.230 nan 0.000 0.531 319 T N 1.187 115.692 114.554 -0.082 0.000 2.946 319 T HA -0.002 4.322 4.350 -0.044 0.000 0.311 319 T C 1.255 175.822 174.700 -0.222 0.000 1.063 319 T CA 0.536 62.540 62.100 -0.160 0.000 1.139 319 T CB 0.504 69.217 68.868 -0.258 0.000 0.994 319 T HN 0.763 nan 8.240 nan 0.000 0.547 320 E N 2.146 122.162 120.200 -0.307 0.000 2.409 320 E HA -0.049 4.275 4.350 -0.044 0.000 0.198 320 E C 0.364 176.349 176.600 -1.025 0.000 1.024 320 E CA 0.565 56.607 56.400 -0.596 0.000 0.861 320 E CB -0.170 29.334 29.700 -0.327 0.000 0.788 320 E HN 0.482 nan 8.360 nan 0.000 0.521 321 T N 2.269 116.424 114.554 -0.666 0.000 3.579 321 T HA 0.126 4.450 4.350 -0.044 0.000 0.328 321 T C -0.939 173.432 174.700 -0.547 0.000 1.481 321 T CA -0.497 61.242 62.100 -0.601 0.000 1.144 321 T CB -0.597 67.981 68.868 -0.483 0.000 1.205 321 T HN 0.084 nan 8.240 nan 0.000 0.812 322 Y N 1.303 121.474 120.300 -0.214 0.000 2.526 322 Y HA 0.145 4.669 4.550 -0.044 0.000 0.330 322 Y C 1.286 177.056 175.900 -0.216 0.000 1.156 322 Y CA -1.161 56.825 58.100 -0.190 0.000 1.419 322 Y CB 0.141 38.524 38.460 -0.128 0.000 1.250 322 Y HN 0.429 nan 8.280 nan 0.000 0.540 323 L N 1.072 122.254 121.223 -0.067 0.000 2.529 323 L HA 0.090 4.404 4.340 -0.044 0.000 0.223 323 L C 0.577 177.418 176.870 -0.048 0.000 1.113 323 L CA 0.162 54.931 54.840 -0.119 0.000 0.861 323 L CB 0.011 41.983 42.059 -0.145 0.000 1.012 323 L HN 0.596 nan 8.230 nan 0.000 0.461 324 D N 0.213 120.600 120.400 -0.022 0.000 2.344 324 D HA 0.188 4.802 4.640 -0.044 0.000 0.244 324 D C -0.349 175.933 176.300 -0.030 0.000 1.134 324 D CA 0.468 54.452 54.000 -0.027 0.000 0.930 324 D CB 1.270 42.050 40.800 -0.033 0.000 1.175 324 D HN -0.150 nan 8.370 nan 0.000 0.437 325 T N 2.855 117.383 114.554 -0.043 0.000 2.881 325 T HA 0.449 4.773 4.350 -0.044 0.000 0.291 325 T C -2.477 172.181 174.700 -0.070 0.000 0.990 325 T CA -1.194 60.874 62.100 -0.054 0.000 0.976 325 T CB 2.042 70.873 68.868 -0.061 0.000 0.970 325 T HN 0.174 nan 8.240 nan 0.000 0.438 326 P HA 0.534 nan 4.420 nan 0.000 0.274 326 P C -0.568 176.704 177.300 -0.047 0.000 1.256 326 P CA -0.737 62.328 63.100 -0.057 0.000 0.795 326 P CB 0.621 32.285 31.700 -0.061 0.000 1.038 327 R N -1.101 119.382 120.500 -0.030 0.000 2.664 327 R HA 0.596 4.909 4.340 -0.044 0.000 0.266 327 R C -3.133 173.172 176.300 0.008 0.000 1.046 327 R CA -1.842 54.251 56.100 -0.011 0.000 0.885 327 R CB 0.674 30.999 30.300 0.042 0.000 1.254 327 R HN 0.170 nan 8.270 nan 0.000 0.465 328 P HA 0.177 nan 4.420 nan 0.000 0.293 328 P C -0.856 176.514 177.300 0.118 0.000 1.304 328 P CA -0.320 62.803 63.100 0.038 0.000 0.767 328 P CB 0.324 32.024 31.700 0.001 0.000 1.247 329 D N -0.096 120.359 120.400 0.092 0.000 2.419 329 D HA 0.044 4.657 4.640 -0.044 0.000 0.236 329 D C -0.106 176.266 176.300 0.119 0.000 1.165 329 D CA 0.565 54.610 54.000 0.076 0.000 0.882 329 D CB -0.189 40.636 40.800 0.042 0.000 1.201 329 D HN 0.235 nan 8.370 nan 0.000 0.443 330 D N -0.200 120.188 120.400 -0.021 0.000 2.458 330 D HA 0.303 4.917 4.640 -0.044 0.000 0.243 330 D C 1.520 177.744 176.300 -0.128 0.000 1.146 330 D CA 0.744 54.612 54.000 -0.220 0.000 0.877 330 D CB 0.654 41.311 40.800 -0.239 0.000 1.176 330 D HN 0.566 nan 8.370 nan 0.000 0.461 331 G N 1.903 110.583 108.800 -0.200 0.000 2.189 331 G HA2 -0.367 3.567 3.960 -0.044 0.000 0.267 331 G HA3 -0.367 3.567 3.960 -0.044 0.000 0.267 331 G C 1.152 176.132 174.900 0.134 0.000 0.975 331 G CA 1.008 46.111 45.100 0.005 0.000 0.644 331 G HN 0.586 nan 8.290 nan 0.000 0.537 332 S N -0.782 115.039 115.700 0.202 0.000 2.522 332 S HA 0.320 4.764 4.470 -0.044 0.000 0.227 332 S C 1.095 175.742 174.600 0.080 0.000 0.986 332 S CA 0.387 58.655 58.200 0.114 0.000 0.929 332 S CB 0.094 63.349 63.200 0.092 0.000 0.769 332 S HN 0.543 nan 8.310 nan 0.000 0.529 333 I N 4.024 124.660 120.570 0.110 0.000 2.421 333 I HA 0.138 4.282 4.170 -0.044 0.000 0.291 333 I C 0.925 177.054 176.117 0.021 0.000 1.089 333 I CA -0.314 60.976 61.300 -0.017 0.000 1.354 333 I CB 0.571 38.454 38.000 -0.195 0.000 1.413 333 I HN 0.239 nan 8.210 nan 0.000 0.513 334 T N 2.777 117.329 114.554 -0.002 0.000 2.874 334 T HA 0.760 5.084 4.350 -0.044 0.000 0.281 334 T C 0.379 175.075 174.700 -0.008 0.000 0.994 334 T CA 0.029 62.130 62.100 0.002 0.000 1.015 334 T CB 1.744 70.610 68.868 -0.003 0.000 1.028 334 T HN 1.076 nan 8.240 nan 0.000 0.523 335 G N 1.491 110.288 108.800 -0.005 0.000 2.603 335 G HA2 0.171 4.104 3.960 -0.044 0.000 0.686 335 G HA3 0.171 4.104 3.960 -0.044 0.000 0.686 335 G C -2.737 172.159 174.900 -0.007 0.000 1.286 335 G CA -0.544 44.549 45.100 -0.011 0.000 0.871 335 G HN 0.888 nan 8.290 nan 0.000 0.568 336 P HA 0.339 nan 4.420 nan 0.000 0.286 336 P C 1.484 178.778 177.300 -0.010 0.000 1.293 336 P CA 0.128 63.222 63.100 -0.009 0.000 0.770 336 P CB 0.101 31.792 31.700 -0.015 0.000 1.206 337 c N -0.306 118.290 118.600 -0.006 0.000 2.403 337 c HA -0.112 4.432 4.570 -0.044 0.000 0.279 337 c C 2.242 176.318 174.090 -0.024 0.000 1.269 337 c CA 1.235 57.562 56.329 -0.003 0.000 1.774 337 c CB -1.454 41.060 42.510 0.007 0.000 1.993 337 c HN 0.650 nan 8.230 nan 0.000 0.496 338 E N 0.766 120.941 120.200 -0.041 0.000 2.478 338 E HA 0.043 4.367 4.350 -0.044 0.000 0.194 338 E C 0.532 177.095 176.600 -0.061 0.000 1.045 338 E CA 0.199 56.562 56.400 -0.062 0.000 0.868 338 E CB -0.306 29.348 29.700 -0.077 0.000 0.885 338 E HN 0.427 nan 8.360 nan 0.000 0.505 339 S N 2.476 118.145 115.700 -0.052 0.000 2.549 339 S HA 0.043 4.487 4.470 -0.044 0.000 0.286 339 S C 1.025 175.579 174.600 -0.078 0.000 1.314 339 S CA -0.487 57.678 58.200 -0.060 0.000 1.062 339 S CB 0.670 63.839 63.200 -0.052 0.000 0.865 339 S HN 0.211 nan 8.310 nan 0.000 0.498 340 N N 2.866 121.520 118.700 -0.076 0.000 2.006 340 N HA -0.093 4.620 4.740 -0.044 0.000 0.196 340 N C 1.716 177.143 175.510 -0.138 0.000 1.057 340 N CA 1.749 54.752 53.050 -0.080 0.000 0.853 340 N CB -0.646 37.820 38.487 -0.035 0.000 1.051 340 N HN 0.693 nan 8.380 nan 0.000 0.423 341 G N -0.054 108.660 108.800 -0.144 0.000 2.710 341 G HA2 0.069 4.003 3.960 -0.044 0.000 0.215 341 G HA3 0.069 4.003 3.960 -0.044 0.000 0.215 341 G C -0.129 174.721 174.900 -0.083 0.000 1.345 341 G CA -0.024 45.023 45.100 -0.089 0.000 0.812 341 G HN 0.152 nan 8.290 nan 0.000 0.606 342 D N -0.119 120.219 120.400 -0.104 0.000 2.326 342 D HA 0.453 5.067 4.640 -0.044 0.000 0.251 342 D C 0.002 176.243 176.300 -0.097 0.000 1.023 342 D CA -0.417 53.534 54.000 -0.081 0.000 0.966 342 D CB 1.505 42.268 40.800 -0.061 0.000 1.156 342 D HN 0.204 nan 8.370 nan 0.000 0.494 343 K N -0.306 120.049 120.400 -0.075 0.000 3.129 343 K HA -0.169 4.125 4.320 -0.044 0.000 0.273 343 K C 1.107 177.652 176.600 -0.092 0.000 1.123 343 K CA 0.569 56.811 56.287 -0.076 0.000 0.800 343 K CB -1.281 31.179 32.500 -0.067 0.000 1.238 343 K HN 0.622 nan 8.250 nan 0.000 0.492 344 G N 0.499 109.242 108.800 -0.095 0.000 2.464 344 G HA2 -0.096 3.838 3.960 -0.044 0.000 0.217 344 G HA3 -0.096 3.838 3.960 -0.044 0.000 0.217 344 G C 0.371 175.185 174.900 -0.143 0.000 1.138 344 G CA 0.453 45.489 45.100 -0.106 0.000 0.793 344 G HN 0.457 nan 8.290 nan 0.000 0.539 345 S N 0.235 115.847 115.700 -0.146 0.000 2.562 345 S HA 0.519 4.963 4.470 -0.044 0.000 0.281 345 S C 0.726 175.243 174.600 -0.137 0.000 1.333 345 S CA 0.125 58.221 58.200 -0.173 0.000 1.052 345 S CB 1.011 64.124 63.200 -0.145 0.000 0.884 345 S HN 1.710 nan 8.310 nan 0.000 0.506 346 G N 1.390 110.103 108.800 -0.144 0.000 2.760 346 G HA2 0.437 4.371 3.960 -0.044 0.000 0.246 346 G HA3 0.437 4.371 3.960 -0.044 0.000 0.246 346 G C -0.022 174.818 174.900 -0.099 0.000 1.359 346 G CA -0.410 44.628 45.100 -0.103 0.000 0.861 346 G HN 2.431 nan 8.290 nan 0.000 0.541 347 G N -1.723 107.035 108.800 -0.071 0.000 2.341 347 G HA2 0.626 4.560 3.960 -0.044 0.000 0.293 347 G HA3 0.626 4.560 3.960 -0.044 0.000 0.293 347 G C -1.405 173.469 174.900 -0.044 0.000 1.298 347 G CA 0.206 45.269 45.100 -0.061 0.000 0.868 347 G HN 2.040 nan 8.290 nan 0.000 0.540 348 I N -0.448 120.084 120.570 -0.064 0.000 2.842 348 I HA 0.507 4.651 4.170 -0.044 0.000 0.297 348 I C -0.440 175.543 176.117 -0.222 0.000 1.380 348 I CA -0.948 60.290 61.300 -0.104 0.000 1.018 348 I CB 2.115 40.090 38.000 -0.041 0.000 1.311 348 I HN 0.681 nan 8.210 nan 0.000 0.439 349 K N 4.143 124.191 120.400 -0.587 0.000 2.401 349 K HA 0.502 4.796 4.320 -0.044 0.000 0.278 349 K C -0.349 176.177 176.600 -0.124 0.000 1.018 349 K CA 0.044 56.063 56.287 -0.447 0.000 0.981 349 K CB 0.883 32.916 32.500 -0.778 0.000 0.933 349 K HN 0.757 nan 8.250 nan 0.000 0.477 350 G N 1.886 110.696 108.800 0.016 0.000 2.495 350 G HA2 0.501 4.434 3.960 -0.044 0.000 0.318 350 G HA3 0.501 4.434 3.960 -0.044 0.000 0.318 350 G C -0.486 174.539 174.900 0.209 0.000 1.257 350 G CA -0.929 44.240 45.100 0.114 0.000 0.962 350 G HN 0.733 nan 8.290 nan 0.000 0.483 351 G N -0.652 108.284 108.800 0.226 0.000 2.483 351 G HA2 0.493 4.426 3.960 -0.044 0.000 0.248 351 G HA3 0.493 4.426 3.960 -0.044 0.000 0.248 351 G C -1.181 173.926 174.900 0.345 0.000 1.248 351 G CA -0.072 45.181 45.100 0.254 0.000 0.838 351 G HN 0.798 nan 8.290 nan 0.000 0.566 352 F N 2.022 122.027 119.950 0.092 0.000 2.639 352 F HA 0.539 5.040 4.527 -0.044 0.000 0.326 352 F C -1.405 174.372 175.800 -0.038 0.000 1.150 352 F CA -1.106 56.870 58.000 -0.039 0.000 1.057 352 F CB 1.328 40.334 39.000 0.009 0.000 1.300 352 F HN 0.594 nan 8.300 nan 0.000 0.486 353 V N 5.370 124.919 119.914 -0.608 0.000 3.087 353 V HA 0.528 4.621 4.120 -0.044 0.000 0.306 353 V C -1.551 174.200 176.094 -0.571 0.000 1.187 353 V CA -0.557 61.438 62.300 -0.508 0.000 0.999 353 V CB 2.471 34.236 31.823 -0.098 0.000 1.049 353 V HN 0.841 nan 8.190 nan 0.000 0.431 354 H N 3.004 121.913 119.070 -0.269 0.000 2.458 354 H HA 0.534 5.064 4.556 -0.045 0.000 0.330 354 H C -0.256 175.127 175.328 0.093 0.000 1.111 354 H CA -0.114 55.889 56.048 -0.076 0.000 1.245 354 H CB 1.381 31.102 29.762 -0.068 0.000 1.456 354 H HN 0.617 nan 8.280 nan 0.000 0.488 355 Q N 3.592 123.592 119.800 0.333 0.000 2.466 355 Q HA 0.268 4.582 4.340 -0.044 0.000 0.242 355 Q C -0.789 175.375 176.000 0.274 0.000 1.046 355 Q CA -0.850 55.148 55.803 0.325 0.000 0.841 355 Q CB 0.346 29.411 28.738 0.544 0.000 1.193 355 Q HN 0.604 nan 8.270 nan 0.000 0.508 356 R N 3.730 124.347 120.500 0.194 0.000 2.248 356 R HA 0.342 4.655 4.340 -0.044 0.000 0.328 356 R C -0.367 176.007 176.300 0.123 0.000 1.067 356 R CA 0.319 56.508 56.100 0.148 0.000 0.924 356 R CB 0.741 31.099 30.300 0.098 0.000 1.013 356 R HN 0.533 nan 8.270 nan 0.000 0.454 357 M N 0.877 120.552 119.600 0.124 0.000 2.777 357 M HA 0.356 4.809 4.480 -0.044 0.000 0.307 357 M C 1.174 177.512 176.300 0.063 0.000 1.228 357 M CA -0.533 54.823 55.300 0.092 0.000 0.871 357 M CB 1.796 34.458 32.600 0.102 0.000 1.721 357 M HN 0.679 nan 8.290 nan 0.000 0.487 358 A N 0.183 123.028 122.820 0.042 0.000 1.863 358 A HA -0.147 4.146 4.320 -0.044 0.000 0.218 358 A C 1.614 179.215 177.584 0.029 0.000 1.233 358 A CA 2.390 54.443 52.037 0.027 0.000 0.655 358 A CB -0.842 18.168 19.000 0.017 0.000 0.839 358 A HN 0.720 nan 8.150 nan 0.000 0.454 359 S N -0.766 114.951 115.700 0.028 0.000 2.562 359 S HA 0.368 4.811 4.470 -0.044 0.000 0.246 359 S C -0.113 174.510 174.600 0.039 0.000 1.056 359 S CA -0.287 57.929 58.200 0.027 0.000 1.042 359 S CB -0.147 63.062 63.200 0.015 0.000 0.822 359 S HN 0.524 nan 8.310 nan 0.000 0.465 360 K N 1.219 121.656 120.400 0.062 0.000 2.572 360 K HA 0.436 4.729 4.320 -0.044 0.000 0.263 360 K C -2.029 174.659 176.600 0.147 0.000 0.932 360 K CA -0.479 55.864 56.287 0.092 0.000 0.838 360 K CB 1.751 34.289 32.500 0.064 0.000 1.366 360 K HN 0.218 nan 8.250 nan 0.000 0.425 361 I N 1.740 122.420 120.570 0.184 0.000 2.530 361 I HA 0.598 4.741 4.170 -0.044 0.000 0.297 361 I C -0.445 175.833 176.117 0.268 0.000 1.011 361 I CA -0.521 60.909 61.300 0.217 0.000 1.107 361 I CB 1.913 40.019 38.000 0.178 0.000 1.285 361 I HN 0.729 nan 8.210 nan 0.000 0.436 362 G N 6.246 115.186 108.800 0.232 0.000 2.470 362 G HA2 0.592 4.526 3.960 -0.044 0.000 0.320 362 G HA3 0.592 4.526 3.960 -0.044 0.000 0.320 362 G C -1.174 173.648 174.900 -0.130 0.000 1.245 362 G CA -0.674 44.365 45.100 -0.102 0.000 0.935 362 G HN 0.591 nan 8.290 nan 0.000 0.476 363 R N 1.231 121.517 120.500 -0.357 0.000 2.343 363 R HA 0.369 4.682 4.340 -0.044 0.000 0.320 363 R C -1.380 174.612 176.300 -0.513 0.000 0.956 363 R CA -0.566 55.359 56.100 -0.291 0.000 0.836 363 R CB 1.924 32.204 30.300 -0.033 0.000 1.151 363 R HN 0.526 nan 8.270 nan 0.000 0.450 364 W N 2.972 123.984 121.300 -0.481 0.000 2.478 364 W HA 0.418 5.053 4.660 -0.042 0.000 0.318 364 W C -0.433 175.851 176.519 -0.391 0.000 1.062 364 W CA -0.263 56.847 57.345 -0.391 0.000 1.210 364 W CB 0.792 29.988 29.460 -0.441 0.000 1.325 364 W HN 0.454 nan 8.180 nan 0.000 0.496 365 Y N 0.886 121.324 120.300 0.229 0.000 2.634 365 Y HA 0.668 5.191 4.550 -0.044 0.000 0.340 365 Y C 0.288 176.294 175.900 0.176 0.000 1.058 365 Y CA -1.320 56.908 58.100 0.214 0.000 1.081 365 Y CB 2.216 40.745 38.460 0.115 0.000 1.295 365 Y HN 0.303 nan 8.280 nan 0.000 0.487 366 S N 1.098 116.995 115.700 0.329 0.000 2.569 366 S HA 0.935 5.379 4.470 -0.044 0.000 0.280 366 S C -1.208 173.496 174.600 0.175 0.000 1.111 366 S CA -1.055 57.291 58.200 0.243 0.000 0.887 366 S CB 2.773 66.053 63.200 0.132 0.000 1.095 366 S HN 0.884 nan 8.310 nan 0.000 0.476 367 R N -0.512 120.087 120.500 0.166 0.000 2.710 367 R HA 0.642 4.956 4.340 -0.044 0.000 0.270 367 R C -0.714 175.646 176.300 0.099 0.000 1.021 367 R CA -0.776 55.370 56.100 0.077 0.000 0.889 367 R CB 0.540 30.810 30.300 -0.049 0.000 1.243 367 R HN 0.752 nan 8.270 nan 0.000 0.464 368 T N -0.421 114.167 114.554 0.056 0.000 2.903 368 T HA 0.069 4.392 4.350 -0.044 0.000 0.314 368 T C 1.025 175.762 174.700 0.061 0.000 1.078 368 T CA -0.404 61.727 62.100 0.051 0.000 1.114 368 T CB 0.569 69.444 68.868 0.013 0.000 0.987 368 T HN 0.598 nan 8.240 nan 0.000 0.548 369 M N 1.644 121.278 119.600 0.057 0.000 2.156 369 M HA 0.138 4.591 4.480 -0.044 0.000 0.264 369 M C 1.513 177.836 176.300 0.037 0.000 1.067 369 M CA 0.957 56.292 55.300 0.057 0.000 1.131 369 M CB -0.500 32.127 32.600 0.044 0.000 1.368 369 M HN 0.820 nan 8.290 nan 0.000 0.416 370 S N 0.092 115.806 115.700 0.022 0.000 2.549 370 S HA 0.062 4.506 4.470 -0.044 0.000 0.279 370 S C 1.068 175.667 174.600 -0.001 0.000 1.321 370 S CA -0.175 58.030 58.200 0.008 0.000 1.054 370 S CB 0.594 63.792 63.200 -0.002 0.000 0.899 370 S HN 0.356 nan 8.310 nan 0.000 0.497 371 K N 2.396 122.795 120.400 -0.002 0.000 2.217 371 K HA -0.016 4.278 4.320 -0.044 0.000 0.202 371 K C 1.340 177.927 176.600 -0.022 0.000 1.051 371 K CA 1.484 57.767 56.287 -0.007 0.000 0.952 371 K CB -0.012 32.489 32.500 0.002 0.000 0.736 371 K HN 0.647 nan 8.250 nan 0.000 0.453 372 T N -0.196 114.341 114.554 -0.028 0.000 2.978 372 T HA 0.129 4.452 4.350 -0.044 0.000 0.248 372 T C 0.363 175.026 174.700 -0.063 0.000 1.018 372 T CA 0.147 62.222 62.100 -0.042 0.000 1.026 372 T CB 0.583 69.431 68.868 -0.033 0.000 1.032 372 T HN -0.015 nan 8.240 nan 0.000 0.485 373 K N 1.157 121.521 120.400 -0.060 0.000 2.185 373 K HA 0.512 4.806 4.320 -0.044 0.000 0.240 373 K C -0.201 176.327 176.600 -0.122 0.000 0.983 373 K CA -0.792 55.444 56.287 -0.086 0.000 0.873 373 K CB 1.484 33.957 32.500 -0.045 0.000 1.118 373 K HN -0.110 nan 8.250 nan 0.000 0.441 374 R N 1.469 121.839 120.500 -0.217 0.000 4.609 374 R HA 0.205 4.518 4.340 -0.044 0.000 0.235 374 R C -0.465 175.790 176.300 -0.075 0.000 1.836 374 R CA -0.000 55.915 56.100 -0.308 0.000 1.564 374 R CB -0.006 29.737 30.300 -0.929 0.000 1.382 374 R HN 0.210 nan 8.270 nan 0.000 0.776 375 M N 0.548 120.144 119.600 -0.006 0.000 2.311 375 M HA 0.409 4.862 4.480 -0.044 0.000 0.325 375 M C 0.476 176.806 176.300 0.050 0.000 1.061 375 M CA -0.450 54.882 55.300 0.054 0.000 0.957 375 M CB 1.588 34.215 32.600 0.044 0.000 1.646 375 M HN 0.492 nan 8.290 nan 0.000 0.434 376 G N 2.825 111.665 108.800 0.068 0.000 2.758 376 G HA2 0.019 3.952 3.960 -0.044 0.000 0.686 376 G HA3 0.019 3.952 3.960 -0.044 0.000 0.686 376 G C -1.397 173.539 174.900 0.059 0.000 1.389 376 G CA -0.804 44.328 45.100 0.053 0.000 0.845 376 G HN 0.716 nan 8.290 nan 0.000 0.572 377 M N 0.882 120.506 119.600 0.039 0.000 2.255 377 M HA 0.646 5.100 4.480 -0.044 0.000 0.275 377 M C 0.033 176.332 176.300 -0.002 0.000 1.050 377 M CA 0.463 55.784 55.300 0.035 0.000 0.978 377 M CB 1.775 34.391 32.600 0.026 0.000 1.761 377 M HN 1.776 nan 8.290 nan 0.000 0.479 378 G N 3.285 112.127 108.800 0.069 0.000 2.400 378 G HA2 0.660 4.593 3.960 -0.044 0.000 0.333 378 G HA3 0.660 4.593 3.960 -0.044 0.000 0.333 378 G C -2.049 172.876 174.900 0.042 0.000 1.143 378 G CA -0.614 44.493 45.100 0.011 0.000 0.914 378 G HN 0.724 nan 8.290 nan 0.000 0.480 379 L N 1.314 122.439 121.223 -0.163 0.000 2.295 379 L HA 0.733 5.046 4.340 -0.044 0.000 0.285 379 L C -1.298 175.435 176.870 -0.228 0.000 1.035 379 L CA -0.875 53.916 54.840 -0.081 0.000 0.806 379 L CB 0.787 42.764 42.059 -0.137 0.000 1.214 379 L HN 0.526 nan 8.230 nan 0.000 0.426 380 Y N 3.248 123.566 120.300 0.030 0.000 2.545 380 Y HA 0.760 5.283 4.550 -0.045 0.000 0.348 380 Y C -0.662 175.174 175.900 -0.106 0.000 1.002 380 Y CA -0.848 57.241 58.100 -0.019 0.000 1.039 380 Y CB 2.351 40.808 38.460 -0.005 0.000 1.271 380 Y HN 0.390 nan 8.280 nan 0.000 0.467 381 V N 2.366 122.194 119.914 -0.143 0.000 2.932 381 V HA 0.620 4.714 4.120 -0.044 0.000 0.307 381 V C -1.675 174.170 176.094 -0.415 0.000 1.147 381 V CA -0.743 61.201 62.300 -0.593 0.000 0.951 381 V CB 2.154 33.076 31.823 -1.502 0.000 1.031 381 V HN 0.804 nan 8.190 nan 0.000 0.426 382 K N 4.057 124.182 120.400 -0.460 0.000 2.469 382 K HA 0.644 4.937 4.320 -0.044 0.000 0.254 382 K C -2.112 174.179 176.600 -0.515 0.000 0.939 382 K CA -0.607 55.480 56.287 -0.334 0.000 0.812 382 K CB 2.090 34.521 32.500 -0.115 0.000 1.301 382 K HN 0.657 nan 8.250 nan 0.000 0.433 383 Y N 2.664 122.907 120.300 -0.096 0.000 2.341 383 Y HA 0.243 4.767 4.550 -0.044 0.000 0.337 383 Y C 0.262 176.148 175.900 -0.024 0.000 1.014 383 Y CA 0.007 58.074 58.100 -0.054 0.000 1.111 383 Y CB 1.173 39.606 38.460 -0.046 0.000 1.194 383 Y HN 0.799 nan 8.280 nan 0.000 0.462 384 D N 0.532 121.012 120.400 0.133 0.000 3.605 384 D HA -0.125 4.488 4.640 -0.044 0.000 0.258 384 D C 0.556 176.870 176.300 0.023 0.000 1.916 384 D CA 1.651 55.699 54.000 0.080 0.000 1.155 384 D CB -0.803 40.047 40.800 0.082 0.000 0.854 384 D HN 1.102 nan 8.370 nan 0.000 1.047 385 G N -0.013 108.790 108.800 0.006 0.000 2.796 385 G HA2 0.077 4.011 3.960 -0.044 0.000 0.226 385 G HA3 0.077 4.011 3.960 -0.044 0.000 0.226 385 G C -1.025 173.836 174.900 -0.065 0.000 1.381 385 G CA 0.529 45.614 45.100 -0.025 0.000 0.867 385 G HN 0.850 nan 8.290 nan 0.000 0.552 386 D N 0.115 120.461 120.400 -0.091 0.000 2.471 386 D HA 0.587 5.201 4.640 -0.044 0.000 0.245 386 D C -1.241 174.934 176.300 -0.208 0.000 1.116 386 D CA -2.141 51.764 54.000 -0.159 0.000 0.853 386 D CB 1.761 42.508 40.800 -0.087 0.000 1.123 386 D HN 0.000 nan 8.370 nan 0.000 0.540 387 P HA -0.054 nan 4.420 nan 0.000 0.221 387 P C 1.024 178.193 177.300 -0.218 0.000 1.145 387 P CA 0.690 63.489 63.100 -0.502 0.000 0.795 387 P CB 0.150 31.121 31.700 -1.214 0.000 0.775 388 W N -0.172 120.980 121.300 -0.247 0.000 2.518 388 W HA 0.051 4.684 4.660 -0.044 0.000 0.273 388 W C 1.955 178.421 176.519 -0.089 0.000 1.247 388 W CA 1.859 59.128 57.345 -0.126 0.000 1.288 388 W CB -1.742 27.686 29.460 -0.052 0.000 1.107 388 W HN 0.143 nan 8.180 nan 0.000 0.586 389 T N -4.312 110.320 114.554 0.130 0.000 2.959 389 T HA 0.096 4.420 4.350 -0.044 0.000 0.254 389 T C -0.113 174.595 174.700 0.013 0.000 1.003 389 T CA -0.134 62.007 62.100 0.069 0.000 0.950 389 T CB -0.015 68.897 68.868 0.073 0.000 1.090 389 T HN -0.332 nan 8.240 nan 0.000 0.503 390 D N 2.884 123.270 120.400 -0.023 0.000 2.338 390 D HA 0.319 4.932 4.640 -0.044 0.000 0.255 390 D C 1.173 177.440 176.300 -0.055 0.000 1.237 390 D CA 0.083 54.055 54.000 -0.046 0.000 0.883 390 D CB 1.366 42.123 40.800 -0.072 0.000 1.087 390 D HN 0.399 nan 8.370 nan 0.000 0.485 391 S N 1.187 116.863 115.700 -0.041 0.000 2.528 391 S HA -0.030 4.414 4.470 -0.044 0.000 0.219 391 S C 0.614 175.169 174.600 -0.075 0.000 0.985 391 S CA -0.383 57.788 58.200 -0.047 0.000 0.914 391 S CB 0.157 63.343 63.200 -0.024 0.000 0.776 391 S HN 0.294 nan 8.310 nan 0.000 0.526 392 D N 3.043 123.401 120.400 -0.070 0.000 2.472 392 D HA 0.382 4.996 4.640 -0.044 0.000 0.237 392 D C 0.402 176.639 176.300 -0.107 0.000 1.141 392 D CA 0.520 54.476 54.000 -0.073 0.000 0.875 392 D CB 0.718 41.486 40.800 -0.054 0.000 1.192 392 D HN 0.464 nan 8.370 nan 0.000 0.450 393 A N 2.438 125.195 122.820 -0.105 0.000 2.498 393 A HA 0.145 4.438 4.320 -0.044 0.000 0.239 393 A C -0.051 177.473 177.584 -0.100 0.000 1.068 393 A CA -0.443 51.517 52.037 -0.128 0.000 0.766 393 A CB 0.134 19.076 19.000 -0.095 0.000 1.003 393 A HN 0.403 nan 8.150 nan 0.000 0.497 394 L N 1.735 122.884 121.223 -0.124 0.000 2.455 394 L HA 0.272 4.586 4.340 -0.044 0.000 0.272 394 L C 1.165 178.078 176.870 0.071 0.000 1.174 394 L CA 0.452 55.262 54.840 -0.049 0.000 0.869 394 L CB -0.139 41.867 42.059 -0.088 0.000 1.130 394 L HN 0.767 nan 8.230 nan 0.000 0.474 395 A N 4.440 127.275 122.820 0.024 0.000 2.515 395 A HA 0.204 4.497 4.320 -0.044 0.000 0.263 395 A C 0.008 177.590 177.584 -0.002 0.000 1.096 395 A CA -0.371 51.672 52.037 0.009 0.000 0.769 395 A CB -0.456 18.521 19.000 -0.038 0.000 1.040 395 A HN 0.632 nan 8.150 nan 0.000 0.505 396 L N 3.938 125.125 121.223 -0.061 0.000 2.477 396 L HA 0.203 4.516 4.340 -0.044 0.000 0.272 396 L C 1.314 178.033 176.870 -0.251 0.000 1.157 396 L CA 1.230 55.836 54.840 -0.390 0.000 0.889 396 L CB 0.704 42.573 42.059 -0.317 0.000 1.158 396 L HN 0.728 nan 8.230 nan 0.000 0.473 397 S N 3.142 118.680 115.700 -0.269 0.000 2.452 397 S HA 0.508 4.951 4.470 -0.044 0.000 0.225 397 S C 0.576 175.153 174.600 -0.037 0.000 1.057 397 S CA 0.424 58.589 58.200 -0.060 0.000 0.949 397 S CB -0.080 63.181 63.200 0.101 0.000 0.836 397 S HN 1.008 nan 8.310 nan 0.000 0.518 398 G N -0.099 108.630 108.800 -0.118 0.000 2.523 398 G HA2 0.463 4.396 3.960 -0.044 0.000 0.291 398 G HA3 0.463 4.396 3.960 -0.044 0.000 0.291 398 G C -1.823 173.004 174.900 -0.121 0.000 1.450 398 G CA -0.503 44.557 45.100 -0.067 0.000 0.790 398 G HN 0.237 nan 8.290 nan 0.000 0.496 399 V N 2.057 121.935 119.914 -0.060 0.000 2.353 399 V HA 0.216 4.309 4.120 -0.044 0.000 0.264 399 V C 1.268 177.316 176.094 -0.076 0.000 1.049 399 V CA -0.063 62.199 62.300 -0.064 0.000 0.896 399 V CB 0.737 32.549 31.823 -0.018 0.000 1.025 399 V HN 0.790 nan 8.190 nan 0.000 0.475 400 M N 3.690 123.164 119.600 -0.210 0.000 2.288 400 M HA 0.100 4.553 4.480 -0.044 0.000 0.266 400 M C 0.099 176.331 176.300 -0.113 0.000 1.072 400 M CA 1.265 56.312 55.300 -0.421 0.000 1.132 400 M CB 0.361 32.417 32.600 -0.907 0.000 1.386 400 M HN 0.453 nan 8.290 nan 0.000 0.432 401 V N 0.591 120.470 119.914 -0.057 0.000 2.623 401 V HA 0.231 4.325 4.120 -0.044 0.000 0.304 401 V C -0.062 176.039 176.094 0.011 0.000 1.054 401 V CA -1.133 61.173 62.300 0.011 0.000 0.882 401 V CB 1.799 33.645 31.823 0.039 0.000 1.002 401 V HN 0.357 nan 8.190 nan 0.000 0.424 402 S N 4.304 120.010 115.700 0.011 0.000 2.589 402 S HA 0.224 4.667 4.470 -0.044 0.000 0.265 402 S C 1.075 175.689 174.600 0.023 0.000 1.342 402 S CA -0.228 57.979 58.200 0.012 0.000 1.005 402 S CB 0.565 63.766 63.200 0.002 0.000 0.909 402 S HN 0.729 nan 8.310 nan 0.000 0.555 403 M N 0.434 120.048 119.600 0.023 0.000 2.435 403 M HA -0.021 4.432 4.480 -0.044 0.000 0.262 403 M C 1.239 177.557 176.300 0.030 0.000 1.065 403 M CA 1.572 56.889 55.300 0.027 0.000 1.076 403 M CB -0.866 31.748 32.600 0.023 0.000 1.403 403 M HN 0.814 nan 8.290 nan 0.000 0.454 404 E N -0.246 119.969 120.200 0.025 0.000 2.447 404 E HA 0.101 4.424 4.350 -0.044 0.000 0.195 404 E C -0.067 176.552 176.600 0.033 0.000 1.028 404 E CA 0.265 56.679 56.400 0.025 0.000 0.876 404 E CB 0.273 29.982 29.700 0.014 0.000 0.885 404 E HN 0.387 nan 8.360 nan 0.000 0.500 405 E N 0.757 120.981 120.200 0.039 0.000 2.221 405 E HA 0.277 4.601 4.350 -0.044 0.000 0.268 405 E C -2.452 174.200 176.600 0.087 0.000 0.933 405 E CA -2.533 53.897 56.400 0.050 0.000 0.809 405 E CB 1.283 31.005 29.700 0.037 0.000 1.190 405 E HN -0.071 nan 8.360 nan 0.000 0.406 406 P HA 0.148 nan 4.420 nan 0.000 0.276 406 P C -0.361 177.090 177.300 0.252 0.000 1.230 406 P CA -0.289 62.942 63.100 0.218 0.000 0.776 406 P CB 0.653 32.449 31.700 0.160 0.000 0.888 407 G N 2.287 111.281 108.800 0.324 0.000 3.164 407 G HA2 0.376 4.310 3.960 -0.044 0.000 0.312 407 G HA3 0.376 4.310 3.960 -0.044 0.000 0.312 407 G C -0.757 174.343 174.900 0.333 0.000 1.530 407 G CA -0.389 44.872 45.100 0.268 0.000 1.079 407 G HN 0.345 nan 8.290 nan 0.000 0.527 408 W N 0.897 122.273 121.300 0.127 0.000 2.569 408 W HA 0.499 5.134 4.660 -0.042 0.000 0.644 408 W C 0.326 177.054 176.519 0.348 0.000 1.960 408 W CA -0.476 56.995 57.345 0.210 0.000 0.956 408 W CB -0.506 29.042 29.460 0.146 0.000 3.306 408 W HN 0.296 nan 8.180 nan 0.000 0.694 409 Y N 1.573 122.143 120.300 0.450 0.000 2.480 409 Y HA 0.287 4.811 4.550 -0.044 0.000 0.338 409 Y C 0.759 176.873 175.900 0.356 0.000 1.220 409 Y CA -0.946 57.371 58.100 0.361 0.000 1.430 409 Y CB 0.019 38.714 38.460 0.391 0.000 1.311 409 Y HN -0.000 nan 8.280 nan 0.000 0.575 410 S N 2.867 118.820 115.700 0.422 0.000 2.595 410 S HA 0.914 5.358 4.470 -0.044 0.000 0.281 410 S C -1.216 173.621 174.600 0.395 0.000 1.117 410 S CA -0.871 57.510 58.200 0.302 0.000 0.873 410 S CB 2.147 65.438 63.200 0.151 0.000 1.108 410 S HN 0.487 nan 8.310 nan 0.000 0.477 411 F N -1.695 118.441 119.950 0.310 0.000 2.668 411 F HA 0.915 5.415 4.527 -0.045 0.000 0.309 411 F C -0.134 175.879 175.800 0.353 0.000 1.117 411 F CA -1.010 57.181 58.000 0.319 0.000 0.951 411 F CB 0.906 40.120 39.000 0.358 0.000 1.323 411 F HN 0.881 nan 8.300 nan 0.000 0.451 412 G N 0.744 109.848 108.800 0.505 0.000 2.389 412 G HA2 0.706 4.640 3.960 -0.044 0.000 0.328 412 G HA3 0.706 4.640 3.960 -0.044 0.000 0.328 412 G C -1.767 173.494 174.900 0.602 0.000 1.133 412 G CA -0.856 44.470 45.100 0.377 0.000 0.891 412 G HN 1.115 nan 8.290 nan 0.000 0.485 413 F N -1.325 118.793 119.950 0.280 0.000 2.713 413 F HA 0.723 5.225 4.527 -0.041 0.000 0.311 413 F C -1.039 174.871 175.800 0.183 0.000 1.141 413 F CA -1.344 56.822 58.000 0.277 0.000 0.939 413 F CB 1.466 40.700 39.000 0.390 0.000 1.325 413 F HN 0.424 nan 8.300 nan 0.000 0.453 414 E N 2.613 122.964 120.200 0.252 0.000 2.199 414 E HA 0.522 4.846 4.350 -0.044 0.000 0.265 414 E C -1.020 175.689 176.600 0.181 0.000 0.882 414 E CA -0.816 55.632 56.400 0.080 0.000 0.759 414 E CB 2.915 32.674 29.700 0.099 0.000 1.148 414 E HN 0.533 nan 8.360 nan 0.000 0.412 415 I N 2.386 123.004 120.570 0.080 0.000 2.519 415 I HA 0.156 4.299 4.170 -0.044 0.000 0.287 415 I C 0.134 176.289 176.117 0.063 0.000 1.047 415 I CA -0.681 60.693 61.300 0.123 0.000 1.381 415 I CB 0.544 38.598 38.000 0.090 0.000 1.417 415 I HN 0.148 nan 8.210 nan 0.000 0.540 416 K N 4.349 124.789 120.400 0.068 0.000 2.250 416 K HA 0.205 4.499 4.320 -0.044 0.000 0.280 416 K C -0.500 176.112 176.600 0.020 0.000 1.098 416 K CA -0.305 56.004 56.287 0.037 0.000 0.916 416 K CB 0.031 32.549 32.500 0.031 0.000 1.209 416 K HN 0.352 nan 8.250 nan 0.000 0.461 417 D N 1.503 121.908 120.400 0.008 0.000 2.383 417 D HA 0.120 4.734 4.640 -0.044 0.000 0.248 417 D C 0.809 177.110 176.300 0.001 0.000 1.170 417 D CA -0.173 53.826 54.000 -0.000 0.000 0.977 417 D CB 0.985 41.778 40.800 -0.011 0.000 1.120 417 D HN 0.248 nan 8.370 nan 0.000 0.481 418 K N 0.263 120.663 120.400 -0.001 0.000 2.059 418 K HA -0.188 4.106 4.320 -0.044 0.000 0.212 418 K C 1.078 177.678 176.600 0.001 0.000 1.050 418 K CA 1.583 57.869 56.287 -0.000 0.000 0.927 418 K CB 0.080 32.578 32.500 -0.003 0.000 0.714 418 K HN 0.322 nan 8.250 nan 0.000 0.447 419 K N -1.144 119.256 120.400 -0.001 0.000 2.477 419 K HA 0.117 4.410 4.320 -0.044 0.000 0.208 419 K C -0.102 176.499 176.600 0.001 0.000 1.117 419 K CA -0.018 56.269 56.287 0.000 0.000 1.039 419 K CB 1.129 33.628 32.500 -0.003 0.000 0.937 419 K HN 0.280 nan 8.250 nan 0.000 0.570 420 c N -1.269 117.332 118.600 0.001 0.000 3.332 420 c HA 0.592 5.136 4.570 -0.044 0.000 0.329 420 c C -1.742 172.349 174.090 0.001 0.000 1.434 420 c CA -1.226 55.104 56.329 0.001 0.000 1.314 420 c CB 1.496 44.005 42.510 -0.002 0.000 1.664 420 c HN -0.009 nan 8.230 nan 0.000 0.457 421 D N 0.645 121.046 120.400 0.002 0.000 2.256 421 D HA 0.615 5.228 4.640 -0.044 0.000 0.246 421 D C -0.796 175.485 176.300 -0.032 0.000 1.042 421 D CA -0.159 53.841 54.000 0.001 0.000 0.841 421 D CB 2.120 42.934 40.800 0.023 0.000 1.223 421 D HN 0.549 nan 8.370 nan 0.000 0.470 422 V N 4.016 123.893 119.914 -0.062 0.000 2.347 422 V HA 0.334 4.428 4.120 -0.044 0.000 0.280 422 V C -2.184 173.780 176.094 -0.217 0.000 1.021 422 V CA -1.617 60.595 62.300 -0.146 0.000 0.847 422 V CB 1.463 33.192 31.823 -0.158 0.000 0.990 422 V HN 0.382 nan 8.190 nan 0.000 0.444 423 P HA 0.388 nan 4.420 nan 0.000 0.279 423 P C -0.808 176.174 177.300 -0.531 0.000 1.239 423 P CA -0.228 62.705 63.100 -0.279 0.000 0.789 423 P CB 1.055 32.669 31.700 -0.143 0.000 0.933 424 c N 3.445 121.753 118.600 -0.486 0.000 2.994 424 c HA 0.587 5.131 4.570 -0.044 0.000 0.305 424 c C -0.531 173.400 174.090 -0.266 0.000 1.251 424 c CA -0.476 55.499 56.329 -0.591 0.000 1.478 424 c CB 1.741 43.460 42.510 -1.318 0.000 1.922 424 c HN 0.445 nan 8.230 nan 0.000 0.472 425 I N 2.242 122.838 120.570 0.044 0.000 2.466 425 I HA 0.546 4.689 4.170 -0.044 0.000 0.289 425 I C 0.456 176.585 176.117 0.021 0.000 1.026 425 I CA 0.286 61.622 61.300 0.061 0.000 1.078 425 I CB 1.319 39.369 38.000 0.082 0.000 1.249 425 I HN 0.902 nan 8.210 nan 0.000 0.429 426 G N 6.660 115.246 108.800 -0.357 0.000 2.400 426 G HA2 0.786 4.719 3.960 -0.044 0.000 0.333 426 G HA3 0.786 4.719 3.960 -0.044 0.000 0.333 426 G C -0.864 173.636 174.900 -0.668 0.000 1.143 426 G CA -0.413 44.294 45.100 -0.655 0.000 0.914 426 G HN 0.456 nan 8.290 nan 0.000 0.480 427 I N 0.701 121.201 120.570 -0.116 0.000 2.436 427 I HA 0.247 4.391 4.170 -0.044 0.000 0.289 427 I C 0.093 176.365 176.117 0.257 0.000 1.010 427 I CA -0.643 60.709 61.300 0.087 0.000 1.098 427 I CB 2.443 40.511 38.000 0.112 0.000 1.266 427 I HN 0.485 nan 8.210 nan 0.000 0.434 428 E N 7.550 127.978 120.200 0.381 0.000 2.217 428 E HA 0.246 4.570 4.350 -0.044 0.000 0.279 428 E C -0.971 175.759 176.600 0.216 0.000 1.068 428 E CA -0.235 56.366 56.400 0.334 0.000 0.882 428 E CB 0.621 30.560 29.700 0.399 0.000 1.039 428 E HN 0.507 nan 8.360 nan 0.000 0.418 429 M N 5.066 124.706 119.600 0.067 0.000 2.060 429 M HA 0.239 4.693 4.480 -0.044 0.000 0.342 429 M C -0.858 175.201 176.300 -0.402 0.000 1.031 429 M CA -0.753 54.513 55.300 -0.057 0.000 0.981 429 M CB 1.510 34.093 32.600 -0.027 0.000 1.376 429 M HN 0.177 nan 8.290 nan 0.000 0.397 430 V N 3.212 122.740 119.914 -0.643 0.000 2.583 430 V HA 0.141 4.234 4.120 -0.044 0.000 0.287 430 V C 0.347 175.906 176.094 -0.892 0.000 1.051 430 V CA -0.485 61.194 62.300 -1.035 0.000 1.010 430 V CB 0.738 31.373 31.823 -1.980 0.000 0.988 430 V HN 0.611 nan 8.190 nan 0.000 0.478 431 H N 3.082 121.820 119.070 -0.554 0.000 2.872 431 H HA 0.286 4.815 4.556 -0.045 0.000 0.273 431 H C -0.711 174.204 175.328 -0.688 0.000 1.205 431 H CA -0.521 55.224 56.048 -0.506 0.000 1.342 431 H CB 0.676 30.170 29.762 -0.446 0.000 1.469 431 H HN 0.574 nan 8.280 nan 0.000 0.487 432 D N 2.112 122.277 120.400 -0.392 0.000 2.427 432 D HA 0.210 4.823 4.640 -0.044 0.000 0.226 432 D C 0.982 177.191 176.300 -0.153 0.000 1.076 432 D CA -0.593 53.273 54.000 -0.223 0.000 0.849 432 D CB 0.882 41.700 40.800 0.031 0.000 1.052 432 D HN 0.689 nan 8.370 nan 0.000 0.515 433 G N 2.135 110.803 108.800 -0.221 0.000 3.575 433 G HA2 0.524 4.457 3.960 -0.044 0.000 0.273 433 G HA3 0.524 4.457 3.960 -0.044 0.000 0.273 433 G C 0.758 175.598 174.900 -0.101 0.000 1.053 433 G CA 0.124 45.107 45.100 -0.195 0.000 0.803 433 G HN 0.880 nan 8.290 nan 0.000 0.528 434 G N 0.963 109.743 108.800 -0.032 0.000 2.728 434 G HA2 -0.199 3.735 3.960 -0.044 0.000 0.294 434 G HA3 -0.199 3.735 3.960 -0.044 0.000 0.294 434 G C 0.772 175.645 174.900 -0.044 0.000 1.342 434 G CA 0.097 45.184 45.100 -0.022 0.000 0.866 434 G HN 0.764 nan 8.290 nan 0.000 0.534 435 K N -0.486 119.889 120.400 -0.041 0.000 2.432 435 K HA 0.182 4.476 4.320 -0.044 0.000 0.196 435 K C 1.207 177.803 176.600 -0.006 0.000 1.038 435 K CA 1.561 57.824 56.287 -0.040 0.000 0.986 435 K CB 0.229 32.706 32.500 -0.038 0.000 0.782 435 K HN 0.350 nan 8.250 nan 0.000 0.485 436 E N 1.206 121.401 120.200 -0.007 0.000 2.494 436 E HA 0.023 4.346 4.350 -0.044 0.000 0.193 436 E C 0.117 176.741 176.600 0.040 0.000 1.074 436 E CA 0.352 56.763 56.400 0.019 0.000 0.867 436 E CB 0.622 30.327 29.700 0.008 0.000 0.924 436 E HN 0.340 nan 8.360 nan 0.000 0.502 437 T N -0.822 113.731 114.554 -0.002 0.000 2.681 437 T HA 0.341 4.664 4.350 -0.044 0.000 0.296 437 T C -1.141 173.503 174.700 -0.094 0.000 1.157 437 T CA -0.982 61.097 62.100 -0.036 0.000 1.025 437 T CB 0.645 69.377 68.868 -0.226 0.000 1.441 437 T HN 0.198 nan 8.240 nan 0.000 0.504 438 W N 1.624 122.666 121.300 -0.429 0.000 2.126 438 W HA 0.456 5.093 4.660 -0.039 0.000 0.346 438 W C -0.486 175.908 176.519 -0.207 0.000 1.279 438 W CA -0.417 56.641 57.345 -0.478 0.000 1.259 438 W CB -0.220 28.609 29.460 -1.051 0.000 1.133 438 W HN 0.638 nan 8.180 nan 0.000 0.592 439 H N 1.346 120.455 119.070 0.065 0.000 3.177 439 H HA 0.315 4.845 4.556 -0.044 0.000 0.314 439 H C -1.311 174.074 175.328 0.096 0.000 1.059 439 H CA 0.075 56.084 56.048 -0.065 0.000 1.515 439 H CB 1.736 31.437 29.762 -0.102 0.000 1.672 439 H HN 0.518 nan 8.280 nan 0.000 0.514 440 S N 2.935 118.589 115.700 -0.076 0.000 2.880 440 S HA 0.910 5.354 4.470 -0.044 0.000 0.308 440 S C -1.577 172.984 174.600 -0.065 0.000 1.195 440 S CA 0.058 58.282 58.200 0.040 0.000 0.866 440 S CB 1.760 65.042 63.200 0.136 0.000 1.254 440 S HN 0.801 nan 8.310 nan 0.000 0.571 441 A N 0.143 123.026 122.820 0.106 0.000 2.574 441 A HA 0.866 5.160 4.320 -0.044 0.000 0.297 441 A C -0.535 177.140 177.584 0.153 0.000 1.062 441 A CA -0.097 51.892 52.037 -0.080 0.000 0.686 441 A CB 0.989 19.916 19.000 -0.121 0.000 1.285 441 A HN 1.364 nan 8.150 nan 0.000 0.403 442 A N 0.401 123.244 122.820 0.039 0.000 2.252 442 A HA 0.866 5.160 4.320 -0.044 0.000 0.305 442 A C 0.089 177.775 177.584 0.171 0.000 1.097 442 A CA -0.291 51.856 52.037 0.183 0.000 0.849 442 A CB 0.529 19.635 19.000 0.176 0.000 1.142 442 A HN 1.045 nan 8.150 nan 0.000 0.499 443 T N 1.094 115.777 114.554 0.215 0.000 2.815 443 T HA 0.609 4.932 4.350 -0.044 0.000 0.289 443 T C -0.233 174.561 174.700 0.157 0.000 1.000 443 T CA 0.080 62.317 62.100 0.227 0.000 0.958 443 T CB 1.265 70.303 68.868 0.283 0.000 0.944 443 T HN 1.051 nan 8.240 nan 0.000 0.442 444 A N 3.648 126.574 122.820 0.176 0.000 2.301 444 A HA 0.808 5.101 4.320 -0.044 0.000 0.312 444 A C -0.452 177.263 177.584 0.219 0.000 1.182 444 A CA -0.604 51.546 52.037 0.189 0.000 0.826 444 A CB 0.040 19.191 19.000 0.251 0.000 1.134 444 A HN 0.799 nan 8.150 nan 0.000 0.501 445 I N 1.930 122.616 120.570 0.193 0.000 2.436 445 I HA 0.370 4.513 4.170 -0.044 0.000 0.289 445 I C -1.074 175.123 176.117 0.134 0.000 1.010 445 I CA 0.009 61.445 61.300 0.227 0.000 1.098 445 I CB 1.417 39.549 38.000 0.221 0.000 1.266 445 I HN 0.624 nan 8.210 nan 0.000 0.434 446 Y N 4.238 124.588 120.300 0.083 0.000 2.393 446 Y HA 0.662 5.185 4.550 -0.043 0.000 0.341 446 Y C -0.137 175.733 175.900 -0.050 0.000 0.988 446 Y CA -0.539 57.613 58.100 0.086 0.000 1.078 446 Y CB 1.922 40.506 38.460 0.207 0.000 1.203 446 Y HN 0.489 nan 8.280 nan 0.000 0.453 447 c N 2.990 121.469 118.600 -0.203 0.000 2.889 447 c HA 0.474 5.017 4.570 -0.044 0.000 0.307 447 c C -0.503 172.911 174.090 -1.128 0.000 1.251 447 c CA -1.146 54.760 56.329 -0.704 0.000 1.593 447 c CB 1.720 43.971 42.510 -0.432 0.000 2.104 447 c HN 0.766 nan 8.230 nan 0.000 0.476 448 L N 3.914 124.216 121.223 -1.534 0.000 2.410 448 L HA 0.577 4.890 4.340 -0.044 0.000 0.273 448 L C -0.179 176.409 176.870 -0.469 0.000 1.144 448 L CA 0.994 55.200 54.840 -1.057 0.000 0.863 448 L CB 0.029 41.573 42.059 -0.858 0.000 1.140 448 L HN 0.805 nan 8.230 nan 0.000 0.463 449 M N 4.738 124.175 119.600 -0.271 0.000 2.298 449 M HA 0.638 5.092 4.480 -0.044 0.000 0.255 449 M C 0.029 176.288 176.300 -0.068 0.000 1.021 449 M CA -0.154 55.056 55.300 -0.150 0.000 0.968 449 M CB 1.010 33.523 32.600 -0.145 0.000 2.037 449 M HN 0.853 nan 8.290 nan 0.000 0.478 450 G N 2.858 111.634 108.800 -0.041 0.000 2.645 450 G HA2 -0.136 3.798 3.960 -0.044 0.000 0.246 450 G HA3 -0.136 3.798 3.960 -0.044 0.000 0.246 450 G C -0.470 174.447 174.900 0.028 0.000 1.322 450 G CA -0.004 45.092 45.100 -0.006 0.000 0.898 450 G HN 1.667 nan 8.290 nan 0.000 0.573 451 S N -1.023 114.699 115.700 0.037 0.000 2.766 451 S HA 1.016 5.460 4.470 -0.044 0.000 0.307 451 S C 1.043 175.683 174.600 0.067 0.000 1.121 451 S CA 0.634 58.870 58.200 0.061 0.000 0.980 451 S CB 1.560 64.787 63.200 0.045 0.000 1.159 451 S HN 3.003 nan 8.310 nan 0.000 0.546 452 G N 0.151 108.998 108.800 0.079 0.000 2.513 452 G HA2 0.067 4.001 3.960 -0.044 0.000 0.227 452 G HA3 0.067 4.001 3.960 -0.044 0.000 0.227 452 G C -1.379 173.584 174.900 0.105 0.000 1.176 452 G CA -0.015 45.129 45.100 0.074 0.000 0.967 452 G HN 1.243 nan 8.290 nan 0.000 0.587 453 Q N -0.284 119.574 119.800 0.098 0.000 2.423 453 Q HA 0.704 5.017 4.340 -0.044 0.000 0.278 453 Q C -0.299 175.780 176.000 0.131 0.000 1.097 453 Q CA -1.064 54.811 55.803 0.119 0.000 0.809 453 Q CB 2.406 31.199 28.738 0.090 0.000 1.391 453 Q HN 1.237 nan 8.270 nan 0.000 0.428 454 L N 1.868 123.189 121.223 0.163 0.000 2.499 454 L HA -0.088 4.226 4.340 -0.044 0.000 0.273 454 L C -0.060 176.918 176.870 0.180 0.000 1.195 454 L CA -0.038 54.921 54.840 0.197 0.000 0.882 454 L CB 0.293 42.477 42.059 0.207 0.000 1.133 454 L HN 0.596 nan 8.230 nan 0.000 0.483 455 L N 5.095 126.441 121.223 0.206 0.000 2.467 455 L HA 0.264 4.578 4.340 -0.044 0.000 0.213 455 L C -0.201 176.868 176.870 0.332 0.000 1.053 455 L CA 0.720 55.670 54.840 0.183 0.000 0.847 455 L CB -0.340 41.765 42.059 0.076 0.000 1.075 455 L HN 0.591 nan 8.230 nan 0.000 0.479 456 W N 1.343 122.723 121.300 0.133 0.000 2.936 456 W HA 0.348 4.981 4.660 -0.045 0.000 0.338 456 W C -0.259 176.387 176.519 0.210 0.000 1.121 456 W CA -1.624 55.796 57.345 0.125 0.000 1.209 456 W CB 1.169 30.673 29.460 0.072 0.000 1.420 456 W HN 0.068 nan 8.180 nan 0.000 0.516 457 D N 0.756 121.233 120.400 0.129 0.000 2.466 457 D HA 0.493 5.106 4.640 -0.044 0.000 0.262 457 D C -0.842 175.461 176.300 0.004 0.000 1.177 457 D CA -0.231 53.829 54.000 0.101 0.000 1.035 457 D CB 1.438 42.236 40.800 -0.003 0.000 1.105 457 D HN 0.108 nan 8.370 nan 0.000 0.551 458 T N -0.134 114.467 114.554 0.078 0.000 2.812 458 T HA 0.475 4.799 4.350 -0.044 0.000 0.282 458 T C -0.121 174.580 174.700 0.001 0.000 0.990 458 T CA -0.754 61.375 62.100 0.049 0.000 0.960 458 T CB 1.331 70.315 68.868 0.193 0.000 0.948 458 T HN 0.477 nan 8.240 nan 0.000 0.438 459 V N 0.873 120.761 119.914 -0.044 0.000 2.919 459 V HA 0.717 4.811 4.120 -0.044 0.000 0.316 459 V C 1.224 177.326 176.094 0.013 0.000 1.077 459 V CA -0.439 61.848 62.300 -0.023 0.000 0.977 459 V CB 1.368 33.154 31.823 -0.061 0.000 1.039 459 V HN 0.925 nan 8.190 nan 0.000 0.441 460 T N -1.289 113.293 114.554 0.047 0.000 2.978 460 T HA 0.227 4.551 4.350 -0.044 0.000 0.262 460 T C 1.679 176.415 174.700 0.060 0.000 1.063 460 T CA 1.407 63.565 62.100 0.097 0.000 1.140 460 T CB -0.430 68.572 68.868 0.223 0.000 0.886 460 T HN 2.553 nan 8.240 nan 0.000 0.470 461 G N 0.738 109.556 108.800 0.031 0.000 2.155 461 G HA2 -0.221 3.712 3.960 -0.044 0.000 0.257 461 G HA3 -0.221 3.712 3.960 -0.044 0.000 0.257 461 G C 0.085 174.979 174.900 -0.010 0.000 0.983 461 G CA 0.159 45.257 45.100 -0.005 0.000 0.676 461 G HN 0.773 nan 8.290 nan 0.000 0.528 462 V N 1.241 121.174 119.914 0.031 0.000 2.406 462 V HA 0.463 4.556 4.120 -0.044 0.000 0.272 462 V C 0.083 176.183 176.094 0.011 0.000 1.043 462 V CA -0.373 61.924 62.300 -0.005 0.000 0.915 462 V CB 1.748 33.523 31.823 -0.080 0.000 0.988 462 V HN 0.360 nan 8.190 nan 0.000 0.466 463 D N 4.895 125.297 120.400 0.004 0.000 2.373 463 D HA 0.290 4.903 4.640 -0.044 0.000 0.227 463 D C 0.791 177.112 176.300 0.036 0.000 1.091 463 D CA -0.343 53.663 54.000 0.010 0.000 0.840 463 D CB 1.442 42.247 40.800 0.008 0.000 1.060 463 D HN 0.479 nan 8.370 nan 0.000 0.502 464 M N 2.575 122.174 119.600 -0.002 0.000 2.632 464 M HA -0.023 4.430 4.480 -0.044 0.000 0.256 464 M C 1.516 177.840 176.300 0.039 0.000 1.080 464 M CA 0.417 55.707 55.300 -0.017 0.000 1.084 464 M CB 0.206 32.627 32.600 -0.299 0.000 1.439 464 M HN 0.471 nan 8.290 nan 0.000 0.509 465 A N 0.046 122.888 122.820 0.037 0.000 2.178 465 A HA 0.257 4.550 4.320 -0.044 0.000 0.211 465 A C 1.066 178.698 177.584 0.080 0.000 1.157 465 A CA 0.174 52.238 52.037 0.045 0.000 0.780 465 A CB 0.064 19.076 19.000 0.020 0.000 0.828 465 A HN 0.338 nan 8.150 nan 0.000 0.476 466 L N 0.000 121.279 121.223 0.094 0.000 2.949 466 L HA 0.000 4.314 4.340 -0.044 0.000 0.249 466 L CA 0.000 54.886 54.840 0.077 0.000 0.813 466 L CB 0.000 42.087 42.059 0.047 0.000 0.961 466 L HN 0.000 nan 8.230 nan 0.000 0.502