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 2xtm_1_A DATA FIRST_RESID 21 DATA SEQUENCE SELRIILVGK TGTGKSAAGN SILRKQAFES KLGSQTLTKT CSKSQGSWGN DATA SEQUENCE REIVIIDTPD MFSWKDHCEA LYKEVQRCYL LSAPGPHVLL LVTQLGRYTS DATA SEQUENCE QDQQAAQRVK EIFGEDAMGH TIVLFTHKED LNGGSLMDYM HDSDNKALSK DATA SEQUENCE LVAACGGRIC AFNNRAEGSN QDDQVKELMD CIEDLLMEKN GDHYTNGLYS DATA SEQUENCE LIQRSKC VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 21 S HA 0.000 nan 4.470 nan 0.000 0.327 21 S C 0.000 174.610 174.600 0.017 0.000 1.055 21 S CA 0.000 58.213 58.200 0.022 0.000 1.107 21 S CB 0.000 63.211 63.200 0.018 0.000 0.593 22 E N 1.793 122.016 120.200 0.039 0.000 2.360 22 E HA 0.393 4.746 4.350 0.004 0.000 0.269 22 E C -0.911 175.698 176.600 0.015 0.000 1.022 22 E CA -0.347 56.084 56.400 0.053 0.000 0.887 22 E CB 0.658 30.411 29.700 0.088 0.000 0.990 22 E HN 0.443 nan 8.360 nan 0.000 0.426 23 L N 5.175 126.398 121.223 -0.000 0.000 2.294 23 L HA 0.373 4.715 4.340 0.004 0.000 0.283 23 L C -0.952 175.998 176.870 0.134 0.000 1.015 23 L CA -0.192 54.618 54.840 -0.050 0.000 0.831 23 L CB 0.983 42.993 42.059 -0.081 0.000 1.217 23 L HN 0.457 nan 8.230 nan 0.000 0.420 24 R N 6.109 126.826 120.500 0.361 0.000 2.294 24 R HA 0.647 4.990 4.340 0.004 0.000 0.319 24 R C -1.062 175.297 176.300 0.099 0.000 0.984 24 R CA -0.462 55.739 56.100 0.169 0.000 0.861 24 R CB 1.318 31.656 30.300 0.063 0.000 1.104 24 R HN 0.614 nan 8.270 nan 0.000 0.451 25 I N 4.472 125.064 120.570 0.037 0.000 2.509 25 I HA 0.415 4.587 4.170 0.004 0.000 0.293 25 I C -0.308 175.775 176.117 -0.056 0.000 1.020 25 I CA -0.790 60.502 61.300 -0.013 0.000 1.088 25 I CB 2.139 40.136 38.000 -0.005 0.000 1.267 25 I HN 0.417 nan 8.210 nan 0.000 0.430 26 I N 6.442 126.938 120.570 -0.124 0.000 2.378 26 I HA 0.363 4.535 4.170 0.004 0.000 0.291 26 I C -0.529 175.487 176.117 -0.169 0.000 0.992 26 I CA -0.642 60.565 61.300 -0.155 0.000 1.154 26 I CB 1.643 39.493 38.000 -0.250 0.000 1.315 26 I HN 0.288 nan 8.210 nan 0.000 0.448 27 L N 7.378 128.506 121.223 -0.159 0.000 2.290 27 L HA 0.555 4.897 4.340 0.004 0.000 0.284 27 L C -0.056 176.738 176.870 -0.127 0.000 1.078 27 L CA -0.566 54.177 54.840 -0.160 0.000 0.815 27 L CB 1.036 42.972 42.059 -0.204 0.000 1.162 27 L HN 0.425 nan 8.230 nan 0.000 0.435 28 V N -0.015 119.838 119.914 -0.102 0.000 3.160 28 V HA 1.109 5.231 4.120 0.004 0.000 0.310 28 V C -0.080 175.989 176.094 -0.041 0.000 1.181 28 V CA -0.173 62.105 62.300 -0.037 0.000 1.047 28 V CB 1.598 33.424 31.823 0.005 0.000 1.068 28 V HN 0.978 nan 8.190 nan 0.000 0.441 29 G N 0.565 109.363 108.800 -0.004 0.000 2.351 29 G HA2 0.178 4.140 3.960 0.004 0.000 0.353 29 G HA3 0.178 4.140 3.960 0.004 0.000 0.353 29 G C -0.996 173.902 174.900 -0.003 0.000 1.358 29 G CA -0.452 44.642 45.100 -0.011 0.000 0.995 29 G HN 1.187 nan 8.290 nan 0.000 0.611 30 K N 0.058 120.452 120.400 -0.010 0.000 2.485 30 K HA 0.369 4.691 4.320 0.004 0.000 0.277 30 K C 0.672 177.277 176.600 0.009 0.000 0.990 30 K CA 0.417 56.703 56.287 -0.002 0.000 0.994 30 K CB 0.072 32.551 32.500 -0.034 0.000 0.906 30 K HN 0.520 nan 8.250 nan 0.000 0.488 31 T N 2.381 116.955 114.554 0.034 0.000 2.928 31 T HA 0.187 4.539 4.350 0.004 0.000 0.305 31 T C 1.008 175.728 174.700 0.034 0.000 1.035 31 T CA 0.955 63.078 62.100 0.039 0.000 1.145 31 T CB 0.633 69.550 68.868 0.082 0.000 0.963 31 T HN 0.864 nan 8.240 nan 0.000 0.545 32 G N 2.268 111.089 108.800 0.035 0.000 2.175 32 G HA2 -0.328 3.635 3.960 0.004 0.000 0.244 32 G HA3 -0.328 3.635 3.960 0.004 0.000 0.244 32 G C 1.003 175.937 174.900 0.057 0.000 0.982 32 G CA 0.643 45.771 45.100 0.047 0.000 0.641 32 G HN 0.976 nan 8.290 nan 0.000 0.527 33 T N -1.778 112.802 114.554 0.043 0.000 3.085 33 T HA 0.412 4.764 4.350 0.004 0.000 0.263 33 T C 2.197 176.955 174.700 0.097 0.000 1.127 33 T CA 1.640 63.774 62.100 0.057 0.000 1.103 33 T CB 0.235 69.116 68.868 0.022 0.000 0.921 33 T HN 2.232 nan 8.240 nan 0.000 0.510 34 G N 2.188 111.034 108.800 0.078 0.000 2.141 34 G HA2 -0.234 3.728 3.960 0.004 0.000 0.164 34 G HA3 -0.234 3.728 3.960 0.004 0.000 0.164 34 G C 0.616 175.546 174.900 0.050 0.000 1.009 34 G CA 0.344 45.494 45.100 0.084 0.000 0.677 34 G HN 0.737 nan 8.290 nan 0.000 0.508 35 K N -0.153 120.250 120.400 0.005 0.000 2.062 35 K HA 0.104 4.426 4.320 0.004 0.000 0.205 35 K C 2.224 178.802 176.600 -0.037 0.000 1.051 35 K CA 1.690 57.955 56.287 -0.038 0.000 0.941 35 K CB -0.363 32.085 32.500 -0.087 0.000 0.719 35 K HN 0.185 nan 8.250 nan 0.000 0.440 36 S N 1.478 117.159 115.700 -0.031 0.000 2.368 36 S HA -0.095 4.377 4.470 0.004 0.000 0.225 36 S C 2.257 176.952 174.600 0.159 0.000 1.030 36 S CA 1.179 59.392 58.200 0.022 0.000 0.999 36 S CB -0.392 62.841 63.200 0.056 0.000 0.844 36 S HN 0.558 nan 8.310 nan 0.000 0.459 37 A N 1.582 124.471 122.820 0.115 0.000 1.940 37 A HA 0.041 4.363 4.320 0.004 0.000 0.219 37 A C 2.341 180.022 177.584 0.162 0.000 1.176 37 A CA 1.784 53.894 52.037 0.121 0.000 0.631 37 A CB -1.040 18.009 19.000 0.081 0.000 0.814 37 A HN 0.525 nan 8.150 nan 0.000 0.446 38 A N -0.537 122.393 122.820 0.182 0.000 1.930 38 A HA 0.166 4.488 4.320 0.004 0.000 0.217 38 A C 2.416 180.172 177.584 0.287 0.000 1.175 38 A CA 1.809 54.025 52.037 0.298 0.000 0.627 38 A CB -1.370 17.726 19.000 0.161 0.000 0.815 38 A HN 0.729 nan 8.150 nan 0.000 0.443 39 G N 0.342 109.284 108.800 0.237 0.000 2.446 39 G HA2 -0.311 3.651 3.960 0.004 0.000 0.217 39 G HA3 -0.311 3.651 3.960 0.004 0.000 0.217 39 G C 1.384 176.476 174.900 0.320 0.000 1.168 39 G CA 1.172 46.492 45.100 0.367 0.000 0.771 39 G HN 0.539 nan 8.290 nan 0.000 0.551 40 N N 0.942 119.801 118.700 0.264 0.000 2.120 40 N HA -0.078 4.664 4.740 0.004 0.000 0.188 40 N C 2.536 178.078 175.510 0.053 0.000 1.024 40 N CA 1.313 54.424 53.050 0.101 0.000 0.852 40 N CB -0.495 38.037 38.487 0.075 0.000 1.003 40 N HN 0.237 nan 8.380 nan 0.000 0.424 41 S N 1.097 116.830 115.700 0.054 0.000 2.356 41 S HA -0.006 4.466 4.470 0.004 0.000 0.223 41 S C 2.103 176.662 174.600 -0.068 0.000 1.032 41 S CA 0.695 58.849 58.200 -0.077 0.000 1.005 41 S CB -0.202 62.845 63.200 -0.255 0.000 0.867 41 S HN 0.272 nan 8.310 nan 0.000 0.449 42 I N 1.152 121.756 120.570 0.057 0.000 2.226 42 I HA -0.138 4.034 4.170 0.004 0.000 0.245 42 I C 1.709 177.861 176.117 0.059 0.000 1.100 42 I CA 1.166 62.497 61.300 0.051 0.000 1.374 42 I CB -0.257 37.817 38.000 0.123 0.000 1.057 42 I HN 0.212 nan 8.210 nan 0.000 0.413 43 L N -0.167 121.098 121.223 0.071 0.000 2.558 43 L HA 0.073 4.416 4.340 0.004 0.000 0.225 43 L C 0.576 177.474 176.870 0.046 0.000 1.128 43 L CA 0.036 54.912 54.840 0.059 0.000 0.868 43 L CB -0.192 41.873 42.059 0.011 0.000 1.006 43 L HN 0.184 nan 8.230 nan 0.000 0.454 44 R N 0.990 121.512 120.500 0.036 0.000 3.416 44 R HA -0.205 4.138 4.340 0.004 0.000 0.263 44 R C -0.380 175.918 176.300 -0.003 0.000 1.053 44 R CA 0.945 57.058 56.100 0.022 0.000 0.705 44 R CB -1.732 28.602 30.300 0.057 0.000 1.124 44 R HN 0.568 nan 8.270 nan 0.000 0.444 45 K N -2.924 117.461 120.400 -0.024 0.000 2.578 45 K HA 0.374 4.696 4.320 0.004 0.000 0.287 45 K C -0.980 175.578 176.600 -0.070 0.000 1.010 45 K CA -1.212 55.047 56.287 -0.046 0.000 0.889 45 K CB 1.037 33.503 32.500 -0.057 0.000 1.514 45 K HN -0.167 nan 8.250 nan 0.000 0.424 46 Q N 0.911 120.668 119.800 -0.072 0.000 3.026 46 Q HA 0.280 4.622 4.340 0.004 0.000 0.258 46 Q C 0.387 176.296 176.000 -0.151 0.000 1.388 46 Q CA 0.226 55.982 55.803 -0.077 0.000 1.000 46 Q CB 0.215 28.926 28.738 -0.045 0.000 1.634 46 Q HN 0.713 nan 8.270 nan 0.000 0.571 47 A N 2.112 124.760 122.820 -0.288 0.000 1.898 47 A HA 0.133 4.455 4.320 0.004 0.000 0.214 47 A C -0.137 177.041 177.584 -0.677 0.000 1.183 47 A CA 0.839 52.510 52.037 -0.609 0.000 0.622 47 A CB 0.240 18.623 19.000 -1.028 0.000 0.824 47 A HN 0.483 nan 8.150 nan 0.000 0.444 48 F N -0.906 119.045 119.950 0.002 0.000 2.561 48 F HA 0.479 5.008 4.527 0.003 0.000 0.321 48 F C 0.114 175.914 175.800 -0.000 0.000 1.065 48 F CA -1.427 56.571 58.000 -0.003 0.000 0.934 48 F CB 1.349 40.346 39.000 -0.005 0.000 1.215 48 F HN 0.117 nan 8.300 nan 0.000 0.471 49 E N 1.733 122.048 120.200 0.192 0.000 2.105 49 E HA 0.330 4.682 4.350 0.004 0.000 0.285 49 E C -0.575 176.081 176.600 0.094 0.000 1.055 49 E CA -0.423 56.039 56.400 0.104 0.000 0.843 49 E CB 0.749 30.492 29.700 0.072 0.000 1.067 49 E HN 0.692 nan 8.360 nan 0.000 0.398 50 S N 4.358 120.106 115.700 0.080 0.000 2.585 50 S HA 0.342 4.814 4.470 0.004 0.000 0.273 50 S C -0.258 174.373 174.600 0.050 0.000 1.339 50 S CA -0.575 57.663 58.200 0.063 0.000 1.028 50 S CB 1.030 64.265 63.200 0.057 0.000 0.906 50 S HN 0.607 nan 8.310 nan 0.000 0.528 51 K N 0.697 121.125 120.400 0.047 0.000 2.575 51 K HA 0.518 4.840 4.320 0.004 0.000 0.279 51 K C -1.399 175.228 176.600 0.045 0.000 0.969 51 K CA -1.032 55.281 56.287 0.043 0.000 0.868 51 K CB 0.782 33.308 32.500 0.042 0.000 1.457 51 K HN 0.526 nan 8.250 nan 0.000 0.426 52 L N 0.847 122.094 121.223 0.041 0.000 2.468 52 L HA 0.290 4.632 4.340 0.004 0.000 0.254 52 L C 1.797 178.691 176.870 0.040 0.000 1.171 52 L CA -0.059 54.806 54.840 0.041 0.000 0.809 52 L CB 0.756 42.836 42.059 0.035 0.000 1.155 52 L HN 1.108 nan 8.230 nan 0.000 0.473 53 G N -0.452 108.371 108.800 0.038 0.000 2.448 53 G HA2 -0.242 3.720 3.960 0.004 0.000 0.219 53 G HA3 -0.242 3.720 3.960 0.004 0.000 0.219 53 G C 1.508 176.427 174.900 0.032 0.000 1.127 53 G CA 0.937 46.059 45.100 0.036 0.000 0.766 53 G HN 0.724 nan 8.290 nan 0.000 0.552 54 S N -0.505 115.211 115.700 0.027 0.000 2.481 54 S HA 0.081 4.553 4.470 0.004 0.000 0.231 54 S C 1.092 175.708 174.600 0.026 0.000 0.996 54 S CA 0.212 58.426 58.200 0.023 0.000 0.942 54 S CB -0.037 63.175 63.200 0.020 0.000 0.768 54 S HN 0.554 nan 8.310 nan 0.000 0.520 55 Q N 1.559 121.379 119.800 0.033 0.000 2.312 55 Q HA 0.323 4.665 4.340 0.004 0.000 0.236 55 Q C -0.347 175.681 176.000 0.047 0.000 0.965 55 Q CA -0.347 55.479 55.803 0.037 0.000 0.894 55 Q CB 0.532 29.293 28.738 0.038 0.000 1.225 55 Q HN 0.166 nan 8.270 nan 0.000 0.478 56 T N 1.923 116.506 114.554 0.049 0.000 2.933 56 T HA 0.041 4.393 4.350 0.004 0.000 0.306 56 T C 0.242 174.997 174.700 0.090 0.000 1.045 56 T CA 0.130 62.269 62.100 0.066 0.000 1.143 56 T CB 0.038 68.941 68.868 0.059 0.000 1.003 56 T HN 0.256 nan 8.240 nan 0.000 0.540 57 L N 3.184 124.492 121.223 0.142 0.000 2.418 57 L HA 0.353 4.695 4.340 0.004 0.000 0.265 57 L C 1.349 178.314 176.870 0.158 0.000 1.143 57 L CA -0.926 54.033 54.840 0.198 0.000 0.809 57 L CB 0.450 42.749 42.059 0.400 0.000 1.124 57 L HN 0.724 nan 8.230 nan 0.000 0.456 58 T N -1.575 113.016 114.554 0.062 0.000 2.909 58 T HA 0.301 4.653 4.350 0.004 0.000 0.289 58 T C 0.332 174.949 174.700 -0.138 0.000 1.005 58 T CA -0.765 61.318 62.100 -0.029 0.000 1.084 58 T CB 1.798 70.616 68.868 -0.083 0.000 0.975 58 T HN 0.603 nan 8.240 nan 0.000 0.509 59 K N 0.282 120.608 120.400 -0.124 0.000 2.402 59 K HA 0.168 4.491 4.320 0.004 0.000 0.203 59 K C 0.466 176.957 176.600 -0.181 0.000 1.077 59 K CA -0.053 56.120 56.287 -0.191 0.000 1.051 59 K CB 0.927 33.391 32.500 -0.059 0.000 0.907 59 K HN 0.870 nan 8.250 nan 0.000 0.554 60 T N -1.550 112.910 114.554 -0.157 0.000 2.863 60 T HA 0.376 4.728 4.350 0.004 0.000 0.285 60 T C 0.368 174.951 174.700 -0.196 0.000 1.009 60 T CA -0.875 61.139 62.100 -0.142 0.000 0.989 60 T CB 1.253 70.084 68.868 -0.062 0.000 1.004 60 T HN -0.018 nan 8.240 nan 0.000 0.455 61 C N 2.303 121.478 119.300 -0.208 0.000 2.679 61 C HA 0.603 5.065 4.460 0.004 0.000 0.417 61 C C 1.173 176.117 174.990 -0.076 0.000 1.302 61 C CA -0.330 58.575 59.018 -0.189 0.000 1.973 61 C CB 0.113 27.780 27.740 -0.121 0.000 2.715 61 C HN 0.981 nan 8.230 nan 0.000 0.628 62 S N 1.352 117.022 115.700 -0.050 0.000 2.500 62 S HA 0.569 5.041 4.470 0.004 0.000 0.301 62 S C -0.811 173.912 174.600 0.205 0.000 1.092 62 S CA -0.596 57.668 58.200 0.107 0.000 1.030 62 S CB 0.661 64.004 63.200 0.238 0.000 1.031 62 S HN 0.770 nan 8.310 nan 0.000 0.483 63 K N 2.241 122.774 120.400 0.223 0.000 2.345 63 K HA 0.657 4.979 4.320 0.004 0.000 0.255 63 K C -1.109 175.609 176.600 0.197 0.000 0.934 63 K CA -0.427 55.993 56.287 0.221 0.000 0.801 63 K CB 1.627 34.195 32.500 0.113 0.000 1.137 63 K HN 0.548 nan 8.250 nan 0.000 0.424 64 S N 2.206 118.029 115.700 0.205 0.000 2.618 64 S HA 0.465 4.937 4.470 0.004 0.000 0.277 64 S C -2.041 172.586 174.600 0.044 0.000 1.138 64 S CA -0.715 57.490 58.200 0.009 0.000 0.844 64 S CB 1.457 64.469 63.200 -0.314 0.000 1.127 64 S HN 0.717 nan 8.310 nan 0.000 0.474 65 Q N 0.808 120.608 119.800 0.000 0.000 2.511 65 Q HA 0.814 5.156 4.340 0.004 0.000 0.289 65 Q C -0.423 175.585 176.000 0.013 0.000 1.021 65 Q CA -1.278 54.542 55.803 0.028 0.000 0.785 65 Q CB 1.525 30.285 28.738 0.038 0.000 1.472 65 Q HN 0.856 nan 8.270 nan 0.000 0.411 66 G N 0.220 109.044 108.800 0.039 0.000 2.619 66 G HA2 0.574 4.537 3.960 0.004 0.000 0.305 66 G HA3 0.574 4.537 3.960 0.004 0.000 0.305 66 G C -1.479 173.464 174.900 0.071 0.000 1.330 66 G CA -0.700 44.426 45.100 0.043 0.000 0.789 66 G HN 0.494 nan 8.290 nan 0.000 0.487 67 S N -0.406 115.343 115.700 0.082 0.000 2.537 67 S HA 0.724 5.196 4.470 0.004 0.000 0.301 67 S C -1.563 173.154 174.600 0.194 0.000 1.092 67 S CA -0.545 57.715 58.200 0.100 0.000 1.048 67 S CB 1.775 64.999 63.200 0.040 0.000 1.053 67 S HN 0.560 nan 8.310 nan 0.000 0.501 68 W N 2.233 123.533 121.300 -0.001 0.000 2.884 68 W HA 0.447 5.109 4.660 0.003 0.000 0.336 68 W C 0.427 176.944 176.519 -0.003 0.000 1.038 68 W CA 0.057 57.401 57.345 -0.000 0.000 1.247 68 W CB 0.932 30.397 29.460 0.008 0.000 1.351 68 W HN 1.041 nan 8.180 nan 0.000 0.446 69 G N 3.054 111.583 108.800 -0.451 0.000 2.591 69 G HA2 -0.424 3.538 3.960 0.004 0.000 0.298 69 G HA3 -0.424 3.538 3.960 0.004 0.000 0.298 69 G C 0.455 175.292 174.900 -0.103 0.000 1.195 69 G CA 1.077 46.006 45.100 -0.285 0.000 0.989 69 G HN 1.409 nan 8.290 nan 0.000 0.551 70 N N 0.295 118.973 118.700 -0.038 0.000 2.320 70 N HA 0.546 5.288 4.740 0.004 0.000 0.237 70 N C 0.652 176.171 175.510 0.016 0.000 1.129 70 N CA 1.382 54.424 53.050 -0.014 0.000 0.854 70 N CB 0.221 38.699 38.487 -0.014 0.000 1.083 70 N HN 0.848 nan 8.380 nan 0.000 0.504 71 R N 0.014 120.541 120.500 0.045 0.000 2.686 71 R HA 0.415 4.757 4.340 0.004 0.000 0.283 71 R C -1.541 174.804 176.300 0.074 0.000 0.978 71 R CA -0.490 55.647 56.100 0.062 0.000 0.897 71 R CB 1.389 31.744 30.300 0.091 0.000 1.192 71 R HN 0.260 nan 8.270 nan 0.000 0.457 72 E N 3.862 124.095 120.200 0.055 0.000 2.194 72 E HA 0.207 4.559 4.350 0.004 0.000 0.284 72 E C -0.724 175.916 176.600 0.066 0.000 1.035 72 E CA -0.375 56.059 56.400 0.058 0.000 0.836 72 E CB 0.660 30.386 29.700 0.043 0.000 1.070 72 E HN 0.326 nan 8.360 nan 0.000 0.401 73 I N 5.517 126.135 120.570 0.081 0.000 2.321 73 I HA 0.267 4.439 4.170 0.004 0.000 0.291 73 I C -0.538 175.624 176.117 0.076 0.000 0.998 73 I CA -0.862 60.485 61.300 0.078 0.000 1.227 73 I CB 1.073 39.127 38.000 0.091 0.000 1.368 73 I HN 0.280 nan 8.210 nan 0.000 0.466 74 V N 7.736 127.696 119.914 0.077 0.000 2.409 74 V HA 0.515 4.637 4.120 0.004 0.000 0.291 74 V C 0.095 176.245 176.094 0.093 0.000 1.020 74 V CA -0.493 61.856 62.300 0.081 0.000 0.848 74 V CB 2.239 34.104 31.823 0.069 0.000 0.990 74 V HN 0.445 nan 8.190 nan 0.000 0.430 75 I N 5.697 126.350 120.570 0.138 0.000 2.465 75 I HA 0.507 4.679 4.170 0.004 0.000 0.291 75 I C -1.070 175.148 176.117 0.168 0.000 1.014 75 I CA -0.671 60.723 61.300 0.156 0.000 1.093 75 I CB 2.221 40.374 38.000 0.254 0.000 1.267 75 I HN 0.410 nan 8.210 nan 0.000 0.431 76 I N 4.882 125.473 120.570 0.034 0.000 2.339 76 I HA 0.216 4.388 4.170 0.004 0.000 0.290 76 I C -0.103 175.886 176.117 -0.214 0.000 0.994 76 I CA -0.159 61.122 61.300 -0.032 0.000 1.191 76 I CB 1.018 39.018 38.000 -0.000 0.000 1.343 76 I HN 0.397 nan 8.210 nan 0.000 0.458 77 D N 5.208 125.354 120.400 -0.424 0.000 2.359 77 D HA 0.220 4.862 4.640 0.004 0.000 0.230 77 D C -0.027 176.047 176.300 -0.376 0.000 1.118 77 D CA -0.243 53.399 54.000 -0.598 0.000 0.844 77 D CB 0.820 40.900 40.800 -1.200 0.000 1.059 77 D HN 0.617 nan 8.370 nan 0.000 0.493 78 T N 2.240 116.603 114.554 -0.318 0.000 2.899 78 T HA 0.472 4.824 4.350 0.004 0.000 0.295 78 T C -2.247 172.145 174.700 -0.513 0.000 1.033 78 T CA -1.420 60.422 62.100 -0.430 0.000 1.084 78 T CB 1.205 69.920 68.868 -0.255 0.000 0.979 78 T HN 0.222 nan 8.240 nan 0.000 0.532 79 P HA 0.283 nan 4.420 nan 0.000 0.276 79 P C 0.237 177.257 177.300 -0.466 0.000 1.244 79 P CA -0.416 62.345 63.100 -0.564 0.000 0.801 79 P CB 0.666 31.996 31.700 -0.617 0.000 1.006 80 D N 0.917 121.127 120.400 -0.317 0.000 2.190 80 D HA -0.179 4.463 4.640 0.004 0.000 0.200 80 D C 1.721 177.648 176.300 -0.621 0.000 0.992 80 D CA 1.346 55.204 54.000 -0.236 0.000 0.854 80 D CB -0.442 40.362 40.800 0.007 0.000 0.936 80 D HN 0.427 nan 8.370 nan 0.000 0.462 81 M N -0.357 118.589 119.600 -1.090 0.000 2.195 81 M HA -0.191 4.291 4.480 0.004 0.000 0.260 81 M C 1.668 177.598 176.300 -0.617 0.000 1.066 81 M CA 1.371 55.623 55.300 -1.746 0.000 1.089 81 M CB -0.264 31.634 32.600 -1.171 0.000 1.377 81 M HN -0.041 nan 8.290 nan 0.000 0.411 82 F N -0.121 119.544 119.950 -0.476 0.000 2.494 82 F HA -0.144 4.385 4.527 0.003 0.000 0.298 82 F C 2.360 178.078 175.800 -0.137 0.000 1.106 82 F CA 0.600 58.460 58.000 -0.233 0.000 1.452 82 F CB -0.157 38.761 39.000 -0.137 0.000 1.085 82 F HN 0.445 nan 8.300 nan 0.000 0.569 83 S N -1.905 113.817 115.700 0.036 0.000 2.556 83 S HA 0.003 4.475 4.470 0.004 0.000 0.216 83 S C 0.168 174.924 174.600 0.260 0.000 0.970 83 S CA -0.637 57.638 58.200 0.125 0.000 0.912 83 S CB -0.211 63.066 63.200 0.129 0.000 0.790 83 S HN 0.108 nan 8.310 nan 0.000 0.504 84 W N 3.319 124.654 121.300 0.058 0.000 2.202 84 W HA 0.505 5.168 4.660 0.004 0.000 0.332 84 W C 0.526 177.048 176.519 0.006 0.000 1.263 84 W CA -1.813 55.550 57.345 0.030 0.000 1.223 84 W CB 0.286 29.770 29.460 0.040 0.000 1.128 84 W HN 0.093 nan 8.180 nan 0.000 0.573 85 K N 2.410 122.938 120.400 0.214 0.000 2.095 85 K HA 0.278 4.600 4.320 0.004 0.000 0.252 85 K C -0.243 176.388 176.600 0.051 0.000 0.977 85 K CA -0.608 55.730 56.287 0.086 0.000 0.900 85 K CB 1.054 33.576 32.500 0.036 0.000 1.060 85 K HN 0.396 nan 8.250 nan 0.000 0.449 86 D N -0.189 120.196 120.400 -0.026 0.000 6.629 86 D HA -0.176 4.466 4.640 0.004 0.000 0.321 86 D C -0.562 175.684 176.300 -0.088 0.000 2.556 86 D CA 0.519 54.466 54.000 -0.088 0.000 1.570 86 D CB -0.371 40.416 40.800 -0.022 0.000 1.139 86 D HN 0.692 nan 8.370 nan 0.000 1.246 87 H N -0.873 118.226 119.070 0.047 0.000 2.764 87 H HA 0.449 5.007 4.556 0.003 0.000 0.341 87 H C 0.153 175.531 175.328 0.085 0.000 1.072 87 H CA 0.335 56.414 56.048 0.051 0.000 1.444 87 H CB 0.813 30.592 29.762 0.029 0.000 1.458 87 H HN 0.455 nan 8.280 nan 0.000 0.572 88 C N 5.076 124.510 119.300 0.224 0.000 2.522 88 C HA 0.124 4.586 4.460 0.004 0.000 0.344 88 C C 1.513 176.605 174.990 0.170 0.000 1.104 88 C CA -0.639 58.506 59.018 0.212 0.000 1.317 88 C CB 0.288 28.189 27.740 0.267 0.000 1.896 88 C HN 0.990 nan 8.230 nan 0.000 0.443 89 E N 2.951 123.238 120.200 0.144 0.000 2.118 89 E HA -0.150 4.202 4.350 0.004 0.000 0.195 89 E C 1.827 178.496 176.600 0.114 0.000 0.992 89 E CA 1.801 58.267 56.400 0.110 0.000 0.804 89 E CB 0.213 29.962 29.700 0.083 0.000 0.741 89 E HN 0.908 nan 8.360 nan 0.000 0.458 90 A N 0.646 123.538 122.820 0.120 0.000 2.167 90 A HA -0.049 4.273 4.320 0.004 0.000 0.214 90 A C 2.065 179.707 177.584 0.097 0.000 1.151 90 A CA 0.507 52.604 52.037 0.099 0.000 0.735 90 A CB -0.327 18.727 19.000 0.091 0.000 0.802 90 A HN 0.296 nan 8.150 nan 0.000 0.467 91 L N -1.337 119.950 121.223 0.107 0.000 1.994 91 L HA -0.142 4.200 4.340 0.004 0.000 0.208 91 L C 2.242 179.135 176.870 0.039 0.000 1.071 91 L CA 2.371 57.255 54.840 0.074 0.000 0.745 91 L CB -0.934 41.152 42.059 0.046 0.000 0.892 91 L HN 0.515 nan 8.230 nan 0.000 0.431 92 Y N 0.444 120.716 120.300 -0.047 0.000 2.097 92 Y HA -0.315 4.238 4.550 0.004 0.000 0.282 92 Y C 2.938 178.800 175.900 -0.063 0.000 1.152 92 Y CA 2.668 60.717 58.100 -0.084 0.000 1.136 92 Y CB -0.678 37.741 38.460 -0.068 0.000 0.975 92 Y HN 0.126 nan 8.280 nan 0.000 0.498 93 K N 0.161 120.500 120.400 -0.101 0.000 2.097 93 K HA -0.200 4.122 4.320 0.004 0.000 0.206 93 K C 1.991 178.519 176.600 -0.120 0.000 1.049 93 K CA 1.805 57.996 56.287 -0.161 0.000 0.933 93 K CB -0.500 31.990 32.500 -0.016 0.000 0.717 93 K HN 0.597 nan 8.250 nan 0.000 0.442 94 E N -0.137 120.056 120.200 -0.013 0.000 2.216 94 E HA 0.006 4.358 4.350 0.004 0.000 0.192 94 E C 1.758 178.474 176.600 0.195 0.000 0.988 94 E CA 1.089 57.548 56.400 0.099 0.000 0.834 94 E CB -0.177 29.630 29.700 0.178 0.000 0.772 94 E HN 0.258 nan 8.360 nan 0.000 0.479 95 V N 0.843 120.756 119.914 -0.003 0.000 2.343 95 V HA -0.287 3.836 4.120 0.004 0.000 0.247 95 V C 2.275 178.315 176.094 -0.089 0.000 1.051 95 V CA 2.073 64.284 62.300 -0.149 0.000 1.036 95 V CB -0.541 31.012 31.823 -0.450 0.000 0.654 95 V HN 0.336 nan 8.190 nan 0.000 0.451 96 Q N -0.335 119.284 119.800 -0.302 0.000 2.061 96 Q HA -0.284 4.059 4.340 0.004 0.000 0.204 96 Q C 2.470 178.437 176.000 -0.056 0.000 0.984 96 Q CA 2.119 57.752 55.803 -0.283 0.000 0.846 96 Q CB -0.319 28.172 28.738 -0.411 0.000 0.902 96 Q HN 0.551 nan 8.270 nan 0.000 0.421 97 R N 0.180 120.670 120.500 -0.017 0.000 2.091 97 R HA -0.181 4.161 4.340 0.004 0.000 0.238 97 R C 2.455 178.820 176.300 0.108 0.000 1.136 97 R CA 1.595 57.719 56.100 0.041 0.000 0.959 97 R CB -0.676 29.643 30.300 0.032 0.000 0.856 97 R HN 0.374 nan 8.270 nan 0.000 0.437 98 C N 0.181 119.588 119.300 0.178 0.000 2.413 98 C HA -0.152 4.310 4.460 0.004 0.000 0.276 98 C C 2.385 177.511 174.990 0.226 0.000 1.236 98 C CA 0.805 59.963 59.018 0.233 0.000 1.735 98 C CB -1.185 26.795 27.740 0.401 0.000 2.031 98 C HN 0.615 nan 8.230 nan 0.000 0.474 99 Y N 0.999 121.321 120.300 0.036 0.000 2.145 99 Y HA -0.100 4.452 4.550 0.003 0.000 0.286 99 Y C 2.373 178.325 175.900 0.087 0.000 1.145 99 Y CA 1.996 60.076 58.100 -0.033 0.000 1.148 99 Y CB -0.589 37.660 38.460 -0.352 0.000 0.981 99 Y HN 0.274 nan 8.280 nan 0.000 0.507 100 L N -0.792 120.546 121.223 0.190 0.000 2.083 100 L HA -0.252 4.090 4.340 0.004 0.000 0.209 100 L C 2.128 179.072 176.870 0.123 0.000 1.083 100 L CA 1.154 56.073 54.840 0.130 0.000 0.752 100 L CB -0.624 41.476 42.059 0.068 0.000 0.899 100 L HN 0.255 nan 8.230 nan 0.000 0.433 101 L N -0.777 120.517 121.223 0.119 0.000 2.376 101 L HA -0.091 4.251 4.340 0.004 0.000 0.219 101 L C 2.163 179.089 176.870 0.094 0.000 1.133 101 L CA 1.091 55.987 54.840 0.094 0.000 0.816 101 L CB -0.303 41.806 42.059 0.083 0.000 0.933 101 L HN 0.376 nan 8.230 nan 0.000 0.449 102 S N -1.517 114.267 115.700 0.139 0.000 2.559 102 S HA 0.343 4.816 4.470 0.004 0.000 0.226 102 S C 0.842 175.469 174.600 0.044 0.000 1.000 102 S CA -0.214 58.041 58.200 0.092 0.000 0.948 102 S CB 0.205 63.474 63.200 0.116 0.000 0.870 102 S HN 0.139 nan 8.310 nan 0.000 0.497 103 A N 3.547 126.456 122.820 0.148 0.000 2.498 103 A HA 0.468 4.791 4.320 0.004 0.000 0.239 103 A C -0.961 176.554 177.584 -0.115 0.000 1.068 103 A CA -1.041 51.053 52.037 0.095 0.000 0.766 103 A CB -0.010 19.101 19.000 0.185 0.000 1.003 103 A HN 0.372 nan 8.150 nan 0.000 0.497 104 P HA 0.242 nan 4.420 nan 0.000 0.255 104 P C 0.367 177.217 177.300 -0.751 0.000 1.301 104 P CA 1.001 63.903 63.100 -0.330 0.000 0.817 104 P CB -0.030 31.489 31.700 -0.302 0.000 1.259 105 G N 0.820 109.024 108.800 -0.993 0.000 2.312 105 G HA2 0.125 4.087 3.960 0.004 0.000 0.347 105 G HA3 0.125 4.087 3.960 0.004 0.000 0.347 105 G C -3.625 170.826 174.900 -0.748 0.000 1.564 105 G CA -0.920 43.402 45.100 -1.297 0.000 0.981 105 G HN -0.231 nan 8.290 nan 0.000 0.678 106 P HA 0.280 nan 4.420 nan 0.000 0.275 106 P C 0.222 177.375 177.300 -0.245 0.000 1.227 106 P CA 0.008 62.927 63.100 -0.301 0.000 0.781 106 P CB 1.001 32.558 31.700 -0.239 0.000 0.906 107 H N 0.184 119.247 119.070 -0.012 0.000 2.428 107 H HA 0.087 4.644 4.556 0.003 0.000 0.296 107 H C 0.431 175.839 175.328 0.134 0.000 1.062 107 H CA 1.095 57.202 56.048 0.098 0.000 1.350 107 H CB 0.218 30.027 29.762 0.077 0.000 1.403 107 H HN 0.087 nan 8.280 nan 0.000 0.533 108 V N 0.920 120.904 119.914 0.118 0.000 2.808 108 V HA 0.227 4.349 4.120 0.004 0.000 0.308 108 V C -1.114 174.922 176.094 -0.097 0.000 1.099 108 V CA -0.907 61.410 62.300 0.028 0.000 0.920 108 V CB 2.562 34.388 31.823 0.005 0.000 1.014 108 V HN -0.010 nan 8.190 nan 0.000 0.425 109 L N 4.622 125.749 121.223 -0.161 0.000 2.295 109 L HA 0.569 4.911 4.340 0.004 0.000 0.285 109 L C -0.563 176.198 176.870 -0.180 0.000 1.035 109 L CA -0.305 54.393 54.840 -0.238 0.000 0.806 109 L CB 1.457 43.307 42.059 -0.348 0.000 1.214 109 L HN 0.472 nan 8.230 nan 0.000 0.426 110 L N 4.687 125.806 121.223 -0.175 0.000 2.277 110 L HA 0.453 4.796 4.340 0.004 0.000 0.284 110 L C -0.681 176.087 176.870 -0.171 0.000 1.028 110 L CA -0.106 54.629 54.840 -0.174 0.000 0.835 110 L CB 1.011 42.966 42.059 -0.173 0.000 1.215 110 L HN 0.517 nan 8.230 nan 0.000 0.425 111 L N 6.162 127.282 121.223 -0.172 0.000 2.268 111 L HA 0.483 4.825 4.340 0.004 0.000 0.289 111 L C -0.853 175.906 176.870 -0.184 0.000 1.064 111 L CA -0.431 54.322 54.840 -0.145 0.000 0.824 111 L CB 0.931 42.921 42.059 -0.114 0.000 1.202 111 L HN 0.346 nan 8.230 nan 0.000 0.433 112 V N 4.155 123.983 119.914 -0.145 0.000 2.439 112 V HA 0.493 4.615 4.120 0.004 0.000 0.282 112 V C 0.313 176.344 176.094 -0.105 0.000 1.039 112 V CA -0.242 61.968 62.300 -0.150 0.000 0.913 112 V CB 1.388 33.148 31.823 -0.106 0.000 0.983 112 V HN 0.823 nan 8.190 nan 0.000 0.460 113 T N 3.816 118.290 114.554 -0.134 0.000 2.916 113 T HA 0.392 4.744 4.350 0.004 0.000 0.305 113 T C -0.908 173.829 174.700 0.062 0.000 1.119 113 T CA -0.585 61.501 62.100 -0.024 0.000 1.008 113 T CB 1.902 70.793 68.868 0.037 0.000 1.129 113 T HN 0.767 nan 8.240 nan 0.000 0.480 114 Q N 3.262 123.128 119.800 0.110 0.000 2.279 114 Q HA 0.448 4.791 4.340 0.004 0.000 0.256 114 Q C -0.349 175.764 176.000 0.188 0.000 0.937 114 Q CA -0.755 55.114 55.803 0.110 0.000 0.933 114 Q CB 0.817 29.519 28.738 -0.060 0.000 1.189 114 Q HN 0.718 nan 8.270 nan 0.000 0.417 115 L N 4.976 126.330 121.223 0.220 0.000 2.601 115 L HA 0.080 4.422 4.340 0.004 0.000 0.277 115 L C 1.149 178.071 176.870 0.087 0.000 1.219 115 L CA 2.298 57.236 54.840 0.164 0.000 0.915 115 L CB 0.146 42.196 42.059 -0.016 0.000 1.160 115 L HN 0.978 nan 8.230 nan 0.000 0.494 116 G N 3.984 112.893 108.800 0.180 0.000 2.184 116 G HA2 -0.323 3.639 3.960 0.004 0.000 0.264 116 G HA3 -0.323 3.639 3.960 0.004 0.000 0.264 116 G C 0.710 175.705 174.900 0.159 0.000 0.975 116 G CA 0.558 45.784 45.100 0.210 0.000 0.642 116 G HN 0.653 nan 8.290 nan 0.000 0.536 117 R N -0.838 119.759 120.500 0.162 0.000 2.772 117 R HA 0.270 4.612 4.340 0.004 0.000 0.358 117 R C -0.630 175.757 176.300 0.146 0.000 1.143 117 R CA -0.574 55.592 56.100 0.109 0.000 1.153 117 R CB 0.560 30.873 30.300 0.022 0.000 1.329 117 R HN 0.323 nan 8.270 nan 0.000 0.615 118 Y N 2.066 122.417 120.300 0.086 0.000 2.404 118 Y HA 0.162 4.714 4.550 0.003 0.000 0.344 118 Y C 0.486 176.415 175.900 0.048 0.000 0.995 118 Y CA 0.034 58.178 58.100 0.073 0.000 1.201 118 Y CB 0.728 39.254 38.460 0.110 0.000 1.151 118 Y HN 0.177 nan 8.280 nan 0.000 0.517 119 T N -0.032 114.352 114.554 -0.284 0.000 2.807 119 T HA 0.211 4.563 4.350 0.004 0.000 0.277 119 T C 1.023 175.575 174.700 -0.246 0.000 1.006 119 T CA -0.247 61.757 62.100 -0.159 0.000 1.006 119 T CB 1.258 70.065 68.868 -0.100 0.000 1.274 119 T HN 0.482 nan 8.240 nan 0.000 0.569 120 S N -0.500 115.133 115.700 -0.112 0.000 2.383 120 S HA -0.194 4.278 4.470 0.004 0.000 0.229 120 S C 1.959 176.487 174.600 -0.120 0.000 1.030 120 S CA 1.861 60.008 58.200 -0.088 0.000 1.002 120 S CB -0.796 62.382 63.200 -0.037 0.000 0.829 120 S HN 0.699 nan 8.310 nan 0.000 0.467 121 Q N 0.246 119.974 119.800 -0.121 0.000 2.170 121 Q HA -0.115 4.227 4.340 0.004 0.000 0.203 121 Q C 1.765 177.672 176.000 -0.155 0.000 0.976 121 Q CA 1.485 57.228 55.803 -0.100 0.000 0.858 121 Q CB -0.248 28.451 28.738 -0.066 0.000 0.907 121 Q HN 0.670 nan 8.270 nan 0.000 0.433 122 D N 0.593 120.803 120.400 -0.316 0.000 2.117 122 D HA -0.191 4.451 4.640 0.004 0.000 0.197 122 D C 1.862 177.965 176.300 -0.329 0.000 0.987 122 D CA 1.000 54.736 54.000 -0.440 0.000 0.829 122 D CB -0.015 40.201 40.800 -0.974 0.000 0.961 122 D HN 0.307 nan 8.370 nan 0.000 0.460 123 Q N 0.670 120.268 119.800 -0.337 0.000 2.061 123 Q HA -0.215 4.127 4.340 0.004 0.000 0.204 123 Q C 2.142 178.139 176.000 -0.005 0.000 0.984 123 Q CA 1.384 57.163 55.803 -0.041 0.000 0.846 123 Q CB 0.117 28.860 28.738 0.008 0.000 0.902 123 Q HN 0.313 nan 8.270 nan 0.000 0.421 124 Q N -0.446 119.334 119.800 -0.034 0.000 2.084 124 Q HA -0.139 4.203 4.340 0.004 0.000 0.202 124 Q C 2.058 178.065 176.000 0.011 0.000 0.978 124 Q CA 1.394 57.194 55.803 -0.004 0.000 0.844 124 Q CB -0.194 28.540 28.738 -0.006 0.000 0.898 124 Q HN 0.464 nan 8.270 nan 0.000 0.426 125 A N 1.056 123.875 122.820 -0.001 0.000 1.940 125 A HA -0.159 4.163 4.320 0.004 0.000 0.219 125 A C 2.283 179.892 177.584 0.041 0.000 1.176 125 A CA 1.639 53.690 52.037 0.024 0.000 0.631 125 A CB -0.831 18.174 19.000 0.007 0.000 0.814 125 A HN 0.407 nan 8.150 nan 0.000 0.446 126 A N -1.162 121.683 122.820 0.042 0.000 1.933 126 A HA -0.164 4.158 4.320 0.004 0.000 0.218 126 A C 2.126 179.746 177.584 0.059 0.000 1.175 126 A CA 2.027 54.102 52.037 0.063 0.000 0.628 126 A CB -0.446 18.614 19.000 0.100 0.000 0.814 126 A HN 0.520 nan 8.150 nan 0.000 0.444 127 Q N -0.109 119.721 119.800 0.049 0.000 2.124 127 Q HA -0.133 4.209 4.340 0.004 0.000 0.202 127 Q C 2.142 178.164 176.000 0.036 0.000 0.977 127 Q CA 1.510 57.337 55.803 0.041 0.000 0.850 127 Q CB -0.197 28.559 28.738 0.030 0.000 0.901 127 Q HN 0.537 nan 8.270 nan 0.000 0.429 128 R N -0.489 120.032 120.500 0.035 0.000 2.105 128 R HA -0.077 4.265 4.340 0.004 0.000 0.239 128 R C 2.244 178.567 176.300 0.039 0.000 1.135 128 R CA 1.310 57.422 56.100 0.021 0.000 0.967 128 R CB -1.194 29.125 30.300 0.031 0.000 0.861 128 R HN 0.244 nan 8.270 nan 0.000 0.442 129 V N 1.756 121.728 119.914 0.096 0.000 2.332 129 V HA -0.250 3.872 4.120 0.004 0.000 0.248 129 V C 2.340 178.547 176.094 0.190 0.000 1.055 129 V CA 1.787 64.205 62.300 0.197 0.000 1.038 129 V CB -0.421 31.496 31.823 0.156 0.000 0.651 129 V HN 0.323 nan 8.190 nan 0.000 0.450 130 K N -0.260 120.206 120.400 0.109 0.000 2.097 130 K HA -0.190 4.133 4.320 0.004 0.000 0.206 130 K C 2.145 178.792 176.600 0.078 0.000 1.049 130 K CA 1.579 57.927 56.287 0.100 0.000 0.933 130 K CB -0.169 32.373 32.500 0.070 0.000 0.717 130 K HN 0.576 nan 8.250 nan 0.000 0.442 131 E N 0.574 120.792 120.200 0.030 0.000 2.106 131 E HA -0.137 4.215 4.350 0.004 0.000 0.192 131 E C 1.942 178.502 176.600 -0.068 0.000 0.984 131 E CA 0.966 57.357 56.400 -0.016 0.000 0.806 131 E CB 0.008 29.685 29.700 -0.039 0.000 0.750 131 E HN 0.273 nan 8.360 nan 0.000 0.458 132 I N -0.614 119.872 120.570 -0.139 0.000 2.400 132 I HA -0.143 4.029 4.170 0.004 0.000 0.248 132 I C 1.279 177.185 176.117 -0.353 0.000 1.109 132 I CA 0.873 61.941 61.300 -0.386 0.000 1.425 132 I CB 0.167 37.744 38.000 -0.706 0.000 1.094 132 I HN 0.031 nan 8.210 nan 0.000 0.425 133 F N 0.458 120.476 119.950 0.113 0.000 2.704 133 F HA 0.445 4.974 4.527 0.003 0.000 0.304 133 F C 1.053 177.025 175.800 0.286 0.000 1.094 133 F CA 0.154 58.276 58.000 0.204 0.000 1.275 133 F CB 0.286 39.320 39.000 0.057 0.000 1.073 133 F HN 0.042 nan 8.300 nan 0.000 0.586 134 G N 0.690 109.674 108.800 0.308 0.000 2.629 134 G HA2 -0.187 3.775 3.960 0.004 0.000 0.686 134 G HA3 -0.187 3.775 3.960 0.004 0.000 0.686 134 G C 0.164 175.194 174.900 0.217 0.000 1.232 134 G CA -0.361 44.898 45.100 0.264 0.000 0.803 134 G HN 0.031 nan 8.290 nan 0.000 0.638 135 E N -0.242 120.054 120.200 0.161 0.000 2.160 135 E HA -0.082 4.270 4.350 0.004 0.000 0.195 135 E C 1.661 178.339 176.600 0.131 0.000 0.991 135 E CA 2.182 58.653 56.400 0.119 0.000 0.810 135 E CB 0.051 29.806 29.700 0.092 0.000 0.742 135 E HN 0.461 nan 8.360 nan 0.000 0.466 136 D N -1.082 119.439 120.400 0.201 0.000 2.328 136 D HA 0.159 4.802 4.640 0.004 0.000 0.221 136 D C 1.156 177.565 176.300 0.181 0.000 1.072 136 D CA 0.687 54.819 54.000 0.220 0.000 0.850 136 D CB 0.186 41.160 40.800 0.289 0.000 0.922 136 D HN 0.257 nan 8.370 nan 0.000 0.516 137 A N 0.695 123.533 122.820 0.030 0.000 2.019 137 A HA -0.145 4.177 4.320 0.004 0.000 0.219 137 A C 2.012 179.448 177.584 -0.248 0.000 1.164 137 A CA 0.865 52.663 52.037 -0.399 0.000 0.644 137 A CB -0.299 18.539 19.000 -0.271 0.000 0.805 137 A HN 0.108 nan 8.150 nan 0.000 0.449 138 M N -0.507 119.045 119.600 -0.080 0.000 2.358 138 M HA -0.082 4.400 4.480 0.004 0.000 0.264 138 M C 2.091 178.367 176.300 -0.041 0.000 1.064 138 M CA 1.165 56.430 55.300 -0.058 0.000 1.093 138 M CB -1.613 30.975 32.600 -0.020 0.000 1.401 138 M HN 0.481 nan 8.290 nan 0.000 0.440 139 G N -1.440 107.364 108.800 0.007 0.000 2.509 139 G HA2 -0.153 3.809 3.960 0.004 0.000 0.218 139 G HA3 -0.153 3.809 3.960 0.004 0.000 0.218 139 G C 1.183 176.072 174.900 -0.018 0.000 1.124 139 G CA 0.374 45.494 45.100 0.033 0.000 0.776 139 G HN 0.554 nan 8.290 nan 0.000 0.547 140 H N -0.253 118.749 119.070 -0.113 0.000 2.512 140 H HA 0.188 4.746 4.556 0.004 0.000 0.276 140 H C -0.176 175.055 175.328 -0.162 0.000 1.126 140 H CA -0.055 55.925 56.048 -0.113 0.000 1.060 140 H CB 0.790 30.483 29.762 -0.115 0.000 1.646 140 H HN 0.106 nan 8.280 nan 0.000 0.571 141 T N 1.707 116.212 114.554 -0.081 0.000 2.859 141 T HA 0.455 4.807 4.350 0.004 0.000 0.281 141 T C 0.401 175.039 174.700 -0.103 0.000 1.005 141 T CA -0.359 61.672 62.100 -0.114 0.000 1.025 141 T CB 1.836 70.629 68.868 -0.125 0.000 0.977 141 T HN 0.120 nan 8.240 nan 0.000 0.458 142 I N 2.334 122.834 120.570 -0.118 0.000 2.474 142 I HA 0.379 4.551 4.170 0.004 0.000 0.294 142 I C -0.391 175.629 176.117 -0.162 0.000 1.005 142 I CA -1.148 60.080 61.300 -0.120 0.000 1.113 142 I CB 2.030 39.959 38.000 -0.117 0.000 1.289 142 I HN 0.269 nan 8.210 nan 0.000 0.436 143 V N 6.737 126.548 119.914 -0.172 0.000 2.432 143 V HA 0.208 4.330 4.120 0.004 0.000 0.271 143 V C -0.187 175.679 176.094 -0.380 0.000 1.046 143 V CA -0.425 61.691 62.300 -0.305 0.000 0.945 143 V CB 1.243 32.859 31.823 -0.346 0.000 0.992 143 V HN 0.381 nan 8.190 nan 0.000 0.471 144 L N 6.718 127.678 121.223 -0.438 0.000 2.280 144 L HA 0.606 4.948 4.340 0.004 0.000 0.287 144 L C -0.788 175.832 176.870 -0.416 0.000 1.023 144 L CA 0.130 54.737 54.840 -0.387 0.000 0.819 144 L CB 0.805 42.617 42.059 -0.412 0.000 1.212 144 L HN 0.440 nan 8.230 nan 0.000 0.420 145 F N 3.283 123.178 119.950 -0.091 0.000 2.411 145 F HA 0.473 5.002 4.527 0.004 0.000 0.355 145 F C 1.132 176.940 175.800 0.014 0.000 1.117 145 F CA -0.314 57.675 58.000 -0.018 0.000 1.139 145 F CB 1.271 40.266 39.000 -0.008 0.000 1.120 145 F HN 0.590 nan 8.300 nan 0.000 0.493 146 T N -0.898 113.788 114.554 0.220 0.000 2.862 146 T HA 0.260 4.612 4.350 0.004 0.000 0.276 146 T C 0.111 175.020 174.700 0.348 0.000 0.974 146 T CA -0.490 61.764 62.100 0.256 0.000 0.966 146 T CB 0.593 69.621 68.868 0.268 0.000 1.072 146 T HN 0.791 nan 8.240 nan 0.000 0.538 147 H N -1.111 118.015 119.070 0.094 0.000 2.839 147 H HA -0.149 4.409 4.556 0.003 0.000 0.298 147 H C 1.313 176.655 175.328 0.023 0.000 1.224 147 H CA 0.726 56.806 56.048 0.053 0.000 1.144 147 H CB -0.987 28.800 29.762 0.041 0.000 1.372 147 H HN 0.810 nan 8.280 nan 0.000 0.408 148 K N 1.554 122.024 120.400 0.117 0.000 2.160 148 K HA -0.184 4.138 4.320 0.004 0.000 0.206 148 K C 2.035 178.644 176.600 0.015 0.000 1.047 148 K CA 1.869 58.189 56.287 0.055 0.000 0.930 148 K CB 0.116 32.669 32.500 0.088 0.000 0.720 148 K HN 0.546 nan 8.250 nan 0.000 0.450 149 E N 0.679 120.893 120.200 0.024 0.000 2.209 149 E HA -0.233 4.119 4.350 0.004 0.000 0.196 149 E C 0.861 177.465 176.600 0.007 0.000 0.993 149 E CA 1.457 57.864 56.400 0.010 0.000 0.819 149 E CB -0.359 29.345 29.700 0.006 0.000 0.745 149 E HN 0.353 nan 8.360 nan 0.000 0.477 150 D N 1.131 121.539 120.400 0.014 0.000 2.263 150 D HA -0.051 4.591 4.640 0.004 0.000 0.208 150 D C 2.018 178.279 176.300 -0.064 0.000 0.971 150 D CA 0.543 54.536 54.000 -0.011 0.000 0.867 150 D CB -0.225 40.571 40.800 -0.006 0.000 0.929 150 D HN 0.272 nan 8.370 nan 0.000 0.492 151 L N -0.057 121.109 121.223 -0.096 0.000 2.362 151 L HA -0.050 4.292 4.340 0.004 0.000 0.219 151 L C 0.024 176.872 176.870 -0.037 0.000 1.134 151 L CA 0.305 55.084 54.840 -0.103 0.000 0.807 151 L CB -0.699 41.289 42.059 -0.119 0.000 0.927 151 L HN 0.054 nan 8.230 nan 0.000 0.447 152 N N -0.152 118.536 118.700 -0.020 0.000 2.727 152 N HA -0.228 4.515 4.740 0.004 0.000 0.249 152 N C 0.858 176.366 175.510 -0.003 0.000 1.048 152 N CA 0.219 53.266 53.050 -0.005 0.000 0.714 152 N CB -1.161 37.328 38.487 0.002 0.000 0.959 152 N HN 0.567 nan 8.380 nan 0.000 0.544 153 G N -2.282 106.514 108.800 -0.005 0.000 2.159 153 G HA2 -0.222 3.740 3.960 0.004 0.000 0.256 153 G HA3 -0.222 3.740 3.960 0.004 0.000 0.256 153 G C 0.453 175.353 174.900 0.000 0.000 0.977 153 G CA 0.131 45.230 45.100 -0.001 0.000 0.652 153 G HN 0.796 nan 8.290 nan 0.000 0.531 154 G N -0.173 108.625 108.800 -0.004 0.000 2.507 154 G HA2 0.555 4.517 3.960 0.004 0.000 0.271 154 G HA3 0.555 4.517 3.960 0.004 0.000 0.271 154 G C 0.484 175.386 174.900 0.003 0.000 1.189 154 G CA 0.868 45.971 45.100 0.005 0.000 0.859 154 G HN 1.322 nan 8.290 nan 0.000 0.542 155 S N 0.247 115.955 115.700 0.014 0.000 2.525 155 S HA -0.029 4.444 4.470 0.004 0.000 0.285 155 S C 1.532 176.146 174.600 0.024 0.000 1.283 155 S CA -0.615 57.594 58.200 0.015 0.000 1.072 155 S CB 0.507 63.714 63.200 0.013 0.000 0.867 155 S HN 0.622 nan 8.310 nan 0.000 0.492 156 L N 6.534 127.760 121.223 0.005 0.000 2.056 156 L HA -0.034 4.308 4.340 0.004 0.000 0.207 156 L C 2.085 178.969 176.870 0.023 0.000 1.078 156 L CA 1.847 56.678 54.840 -0.015 0.000 0.749 156 L CB -0.571 41.469 42.059 -0.032 0.000 0.901 156 L HN 0.723 nan 8.230 nan 0.000 0.433 157 M N -0.835 118.780 119.600 0.025 0.000 2.159 157 M HA -0.186 4.297 4.480 0.004 0.000 0.263 157 M C 2.061 178.392 176.300 0.052 0.000 1.063 157 M CA 1.567 56.887 55.300 0.033 0.000 1.110 157 M CB -1.630 30.984 32.600 0.024 0.000 1.374 157 M HN 0.323 nan 8.290 nan 0.000 0.411 158 D N -0.553 119.872 120.400 0.042 0.000 2.117 158 D HA -0.184 4.458 4.640 0.004 0.000 0.198 158 D C 2.015 178.362 176.300 0.077 0.000 0.982 158 D CA 0.984 55.006 54.000 0.036 0.000 0.828 158 D CB -0.198 40.607 40.800 0.009 0.000 0.967 158 D HN 0.390 nan 8.370 nan 0.000 0.464 159 Y N 0.256 120.533 120.300 -0.039 0.000 2.128 159 Y HA -0.204 4.349 4.550 0.004 0.000 0.284 159 Y C 2.064 177.919 175.900 -0.074 0.000 1.154 159 Y CA 1.668 59.730 58.100 -0.062 0.000 1.149 159 Y CB -0.169 38.225 38.460 -0.109 0.000 0.976 159 Y HN -0.058 nan 8.280 nan 0.000 0.505 160 M N -0.653 118.940 119.600 -0.011 0.000 2.254 160 M HA -0.204 4.278 4.480 0.004 0.000 0.265 160 M C 2.251 178.495 176.300 -0.093 0.000 1.066 160 M CA 1.541 56.775 55.300 -0.110 0.000 1.123 160 M CB -1.564 30.999 32.600 -0.062 0.000 1.388 160 M HN 0.495 nan 8.290 nan 0.000 0.425 161 H N 0.521 119.527 119.070 -0.107 0.000 2.387 161 H HA -0.155 4.403 4.556 0.003 0.000 0.299 161 H C 0.531 175.788 175.328 -0.119 0.000 1.099 161 H CA 1.679 57.673 56.048 -0.089 0.000 1.315 161 H CB 0.307 30.034 29.762 -0.058 0.000 1.380 161 H HN 0.268 nan 8.280 nan 0.000 0.513 162 D N 0.088 120.452 120.400 -0.060 0.000 2.339 162 D HA -0.013 4.629 4.640 0.004 0.000 0.217 162 D C 0.610 176.770 176.300 -0.233 0.000 1.050 162 D CA 0.106 54.035 54.000 -0.118 0.000 0.856 162 D CB 0.041 40.802 40.800 -0.065 0.000 0.922 162 D HN 0.092 nan 8.370 nan 0.000 0.518 163 S N 1.467 116.972 115.700 -0.325 0.000 2.549 163 S HA -0.017 4.455 4.470 0.004 0.000 0.286 163 S C 0.692 175.177 174.600 -0.192 0.000 1.314 163 S CA -0.441 57.556 58.200 -0.338 0.000 1.062 163 S CB 0.713 63.694 63.200 -0.365 0.000 0.865 163 S HN 0.106 nan 8.310 nan 0.000 0.498 164 D N 2.934 123.250 120.400 -0.140 0.000 2.368 164 D HA 0.021 4.663 4.640 0.004 0.000 0.218 164 D C 0.088 176.357 176.300 -0.052 0.000 1.112 164 D CA -0.218 53.729 54.000 -0.087 0.000 0.834 164 D CB -0.452 40.309 40.800 -0.065 0.000 0.953 164 D HN 0.376 nan 8.370 nan 0.000 0.505 165 N N 1.133 119.805 118.700 -0.047 0.000 2.415 165 N HA -0.018 4.724 4.740 0.004 0.000 0.250 165 N C 0.727 176.229 175.510 -0.013 0.000 1.127 165 N CA -0.007 53.044 53.050 0.001 0.000 0.945 165 N CB 1.000 39.512 38.487 0.042 0.000 1.196 165 N HN -0.122 nan 8.380 nan 0.000 0.499 166 K N 2.494 122.895 120.400 0.001 0.000 2.057 166 K HA -0.039 4.283 4.320 0.004 0.000 0.206 166 K C 1.965 178.565 176.600 0.001 0.000 1.050 166 K CA 1.250 57.532 56.287 -0.008 0.000 0.935 166 K CB -0.699 31.801 32.500 -0.001 0.000 0.715 166 K HN 0.701 nan 8.250 nan 0.000 0.439 167 A N 0.853 123.703 122.820 0.050 0.000 1.902 167 A HA -0.066 4.256 4.320 0.004 0.000 0.217 167 A C 2.201 179.763 177.584 -0.037 0.000 1.181 167 A CA 1.646 53.739 52.037 0.094 0.000 0.623 167 A CB -0.552 18.592 19.000 0.239 0.000 0.818 167 A HN 0.318 nan 8.150 nan 0.000 0.443 168 L N 0.012 121.118 121.223 -0.195 0.000 2.046 168 L HA -0.099 4.243 4.340 0.004 0.000 0.208 168 L C 2.491 179.209 176.870 -0.253 0.000 1.077 168 L CA 2.553 57.056 54.840 -0.561 0.000 0.747 168 L CB -0.778 41.017 42.059 -0.440 0.000 0.896 168 L HN 0.287 nan 8.230 nan 0.000 0.432 169 S N -0.453 115.169 115.700 -0.130 0.000 2.370 169 S HA -0.209 4.263 4.470 0.004 0.000 0.226 169 S C 1.932 176.491 174.600 -0.069 0.000 1.033 169 S CA 1.514 59.664 58.200 -0.084 0.000 1.011 169 S CB -0.270 62.886 63.200 -0.074 0.000 0.852 169 S HN 0.459 nan 8.310 nan 0.000 0.457 170 K N 0.452 120.817 120.400 -0.059 0.000 2.097 170 K HA -0.043 4.279 4.320 0.004 0.000 0.205 170 K C 2.142 178.720 176.600 -0.037 0.000 1.050 170 K CA 0.950 57.217 56.287 -0.033 0.000 0.938 170 K CB -0.356 32.140 32.500 -0.007 0.000 0.718 170 K HN 0.218 nan 8.250 nan 0.000 0.442 171 L N 1.041 122.223 121.223 -0.069 0.000 2.017 171 L HA -0.164 4.179 4.340 0.004 0.000 0.208 171 L C 2.026 178.857 176.870 -0.066 0.000 1.073 171 L CA 1.507 56.308 54.840 -0.066 0.000 0.745 171 L CB -0.418 41.569 42.059 -0.119 0.000 0.894 171 L HN -0.129 nan 8.230 nan 0.000 0.432 172 V N 0.354 120.222 119.914 -0.076 0.000 2.332 172 V HA -0.316 3.806 4.120 0.004 0.000 0.248 172 V C 2.836 178.917 176.094 -0.022 0.000 1.055 172 V CA 1.690 63.971 62.300 -0.031 0.000 1.038 172 V CB -1.444 30.387 31.823 0.014 0.000 0.651 172 V HN 0.644 nan 8.190 nan 0.000 0.450 173 A N -0.058 122.747 122.820 -0.026 0.000 1.933 173 A HA -0.094 4.228 4.320 0.004 0.000 0.218 173 A C 2.388 179.963 177.584 -0.015 0.000 1.175 173 A CA 1.954 53.980 52.037 -0.019 0.000 0.628 173 A CB -0.695 18.294 19.000 -0.019 0.000 0.814 173 A HN 0.585 nan 8.150 nan 0.000 0.444 174 A N -1.549 121.261 122.820 -0.016 0.000 2.015 174 A HA -0.079 4.243 4.320 0.004 0.000 0.219 174 A C 1.753 179.327 177.584 -0.017 0.000 1.163 174 A CA 1.427 53.458 52.037 -0.010 0.000 0.646 174 A CB -0.866 18.132 19.000 -0.004 0.000 0.806 174 A HN 0.577 nan 8.150 nan 0.000 0.448 175 C N -0.388 118.895 119.300 -0.028 0.000 2.525 175 C HA 0.482 4.944 4.460 0.004 0.000 0.313 175 C C 1.789 176.759 174.990 -0.033 0.000 1.311 175 C CA -0.120 58.875 59.018 -0.039 0.000 1.725 175 C CB -1.470 26.239 27.740 -0.053 0.000 1.926 175 C HN 0.987 nan 8.230 nan 0.000 0.595 176 G N 0.745 109.531 108.800 -0.023 0.000 2.179 176 G HA2 -0.021 3.941 3.960 0.004 0.000 0.257 176 G HA3 -0.021 3.941 3.960 0.004 0.000 0.257 176 G C 0.989 175.880 174.900 -0.013 0.000 1.010 176 G CA 0.552 45.640 45.100 -0.020 0.000 0.736 176 G HN 1.522 nan 8.290 nan 0.000 0.513 177 G N -1.448 107.348 108.800 -0.007 0.000 2.162 177 G HA2 -0.313 3.649 3.960 0.004 0.000 0.260 177 G HA3 -0.313 3.649 3.960 0.004 0.000 0.260 177 G C 0.449 175.358 174.900 0.015 0.000 0.976 177 G CA 0.891 45.995 45.100 0.007 0.000 0.655 177 G HN 1.100 nan 8.290 nan 0.000 0.533 178 R N 0.556 121.054 120.500 -0.002 0.000 2.288 178 R HA 0.558 4.900 4.340 0.004 0.000 0.330 178 R C 0.734 177.040 176.300 0.010 0.000 1.069 178 R CA 0.451 56.547 56.100 -0.007 0.000 0.941 178 R CB 0.217 30.495 30.300 -0.036 0.000 0.998 178 R HN 0.690 nan 8.270 nan 0.000 0.452 179 I N -1.576 119.022 120.570 0.047 0.000 2.894 179 I HA 0.688 4.860 4.170 0.004 0.000 0.302 179 I C -0.982 175.193 176.117 0.097 0.000 1.188 179 I CA -1.025 60.347 61.300 0.120 0.000 1.014 179 I CB 2.432 40.608 38.000 0.293 0.000 1.242 179 I HN 0.566 nan 8.210 nan 0.000 0.430 180 C N 3.639 123.010 119.300 0.119 0.000 3.285 180 C HA 0.936 5.398 4.460 0.004 0.000 0.325 180 C C -0.890 174.168 174.990 0.114 0.000 1.304 180 C CA 0.185 59.240 59.018 0.062 0.000 1.319 180 C CB 1.454 29.158 27.740 -0.060 0.000 1.640 180 C HN 1.234 nan 8.230 nan 0.000 0.477 181 A N 2.905 125.796 122.820 0.119 0.000 2.414 181 A HA 0.936 5.258 4.320 0.004 0.000 0.306 181 A C -1.556 176.216 177.584 0.314 0.000 1.054 181 A CA -0.237 51.902 52.037 0.171 0.000 0.724 181 A CB 0.920 20.008 19.000 0.146 0.000 1.267 181 A HN 0.655 nan 8.150 nan 0.000 0.418 182 F N 1.201 121.183 119.950 0.053 0.000 2.532 182 F HA 0.464 4.993 4.527 0.003 0.000 0.321 182 F C 0.135 175.939 175.800 0.006 0.000 1.089 182 F CA -1.574 56.435 58.000 0.015 0.000 0.926 182 F CB 2.256 41.257 39.000 0.002 0.000 1.168 182 F HN 0.628 nan 8.300 nan 0.000 0.459 183 N N 2.587 121.367 118.700 0.133 0.000 2.462 183 N HA 0.110 4.852 4.740 0.004 0.000 0.242 183 N C 0.333 175.827 175.510 -0.027 0.000 1.010 183 N CA 0.025 53.089 53.050 0.024 0.000 0.939 183 N CB 0.187 38.667 38.487 -0.012 0.000 1.127 183 N HN 0.389 nan 8.380 nan 0.000 0.509 184 N N 2.643 121.333 118.700 -0.017 0.000 2.512 184 N HA -0.011 4.731 4.740 0.004 0.000 0.183 184 N C 0.555 176.030 175.510 -0.059 0.000 1.073 184 N CA 0.559 53.595 53.050 -0.024 0.000 0.911 184 N CB 0.182 38.688 38.487 0.031 0.000 0.964 184 N HN 0.575 nan 8.380 nan 0.000 0.447 185 R N 0.262 120.720 120.500 -0.071 0.000 2.317 185 R HA 0.266 4.608 4.340 0.004 0.000 0.208 185 R C 0.545 176.811 176.300 -0.056 0.000 0.914 185 R CA -0.207 55.858 56.100 -0.058 0.000 1.060 185 R CB 0.351 30.617 30.300 -0.057 0.000 1.015 185 R HN 0.021 nan 8.270 nan 0.000 0.498 186 A N 1.646 124.423 122.820 -0.072 0.000 2.466 186 A HA 0.106 4.428 4.320 0.004 0.000 0.238 186 A C -0.057 177.486 177.584 -0.067 0.000 1.074 186 A CA 0.268 52.263 52.037 -0.070 0.000 0.774 186 A CB 0.352 19.298 19.000 -0.089 0.000 1.015 186 A HN 0.213 nan 8.150 nan 0.000 0.498 187 E N -0.341 119.830 120.200 -0.048 0.000 2.423 187 E HA 0.580 4.932 4.350 0.004 0.000 0.269 187 E C 0.612 177.194 176.600 -0.029 0.000 0.948 187 E CA -0.382 55.995 56.400 -0.038 0.000 0.802 187 E CB 1.725 31.409 29.700 -0.027 0.000 1.339 187 E HN 1.417 nan 8.360 nan 0.000 0.445 188 G N 0.895 109.683 108.800 -0.019 0.000 2.566 188 G HA2 -0.395 3.567 3.960 0.004 0.000 0.280 188 G HA3 -0.395 3.567 3.960 0.004 0.000 0.280 188 G C 0.982 175.879 174.900 -0.004 0.000 1.225 188 G CA 0.616 45.710 45.100 -0.011 0.000 0.966 188 G HN 0.778 nan 8.290 nan 0.000 0.560 189 S N 0.406 116.105 115.700 -0.002 0.000 2.399 189 S HA -0.143 4.329 4.470 0.004 0.000 0.231 189 S C 1.935 176.539 174.600 0.008 0.000 1.022 189 S CA 1.902 60.107 58.200 0.008 0.000 0.983 189 S CB -0.375 62.828 63.200 0.006 0.000 0.803 189 S HN 0.700 nan 8.310 nan 0.000 0.480 190 N N 1.867 120.562 118.700 -0.007 0.000 2.104 190 N HA -0.175 4.567 4.740 0.004 0.000 0.190 190 N C 1.928 177.411 175.510 -0.044 0.000 1.024 190 N CA 1.634 54.673 53.050 -0.019 0.000 0.853 190 N CB -0.557 37.916 38.487 -0.024 0.000 1.008 190 N HN 0.747 nan 8.380 nan 0.000 0.424 191 Q N 0.874 120.641 119.800 -0.056 0.000 2.046 191 Q HA -0.136 4.206 4.340 0.004 0.000 0.200 191 Q C 0.921 176.887 176.000 -0.056 0.000 0.975 191 Q CA 1.374 57.114 55.803 -0.105 0.000 0.836 191 Q CB 0.092 28.779 28.738 -0.084 0.000 0.896 191 Q HN 0.195 nan 8.270 nan 0.000 0.428 192 D N 0.809 121.236 120.400 0.045 0.000 2.104 192 D HA -0.171 4.471 4.640 0.004 0.000 0.194 192 D C 1.528 177.933 176.300 0.175 0.000 0.994 192 D CA 1.387 55.500 54.000 0.187 0.000 0.830 192 D CB -0.328 40.563 40.800 0.152 0.000 0.959 192 D HN 0.344 nan 8.370 nan 0.000 0.452 193 D N 0.518 120.967 120.400 0.081 0.000 2.117 193 D HA -0.154 4.488 4.640 0.004 0.000 0.197 193 D C 2.274 178.599 176.300 0.043 0.000 0.987 193 D CA 0.970 55.013 54.000 0.072 0.000 0.829 193 D CB -0.344 40.482 40.800 0.043 0.000 0.961 193 D HN 0.531 nan 8.370 nan 0.000 0.460 194 Q N 0.457 120.244 119.800 -0.022 0.000 2.172 194 Q HA -0.049 4.293 4.340 0.004 0.000 0.200 194 Q C 2.039 178.037 176.000 -0.002 0.000 0.964 194 Q CA 0.986 56.782 55.803 -0.012 0.000 0.855 194 Q CB -0.281 28.402 28.738 -0.092 0.000 0.918 194 Q HN 0.087 nan 8.270 nan 0.000 0.444 195 V N 1.469 121.269 119.914 -0.191 0.000 2.427 195 V HA -0.220 3.902 4.120 0.004 0.000 0.248 195 V C 2.371 178.219 176.094 -0.410 0.000 1.051 195 V CA 1.963 64.075 62.300 -0.314 0.000 1.048 195 V CB -0.569 30.943 31.823 -0.518 0.000 0.666 195 V HN 0.296 nan 8.190 nan 0.000 0.456 196 K N 1.112 121.406 120.400 -0.177 0.000 2.063 196 K HA -0.179 4.143 4.320 0.004 0.000 0.208 196 K C 2.157 178.765 176.600 0.013 0.000 1.048 196 K CA 2.018 58.333 56.287 0.046 0.000 0.928 196 K CB -0.534 32.138 32.500 0.288 0.000 0.713 196 K HN 0.464 nan 8.250 nan 0.000 0.442 197 E N 0.106 120.329 120.200 0.037 0.000 2.077 197 E HA -0.159 4.194 4.350 0.004 0.000 0.193 197 E C 1.959 178.572 176.600 0.023 0.000 0.989 197 E CA 1.163 57.593 56.400 0.049 0.000 0.800 197 E CB -0.712 29.034 29.700 0.077 0.000 0.746 197 E HN 0.432 nan 8.360 nan 0.000 0.452 198 L N 0.210 121.451 121.223 0.030 0.000 2.046 198 L HA -0.106 4.236 4.340 0.004 0.000 0.208 198 L C 2.251 179.067 176.870 -0.091 0.000 1.077 198 L CA 1.906 56.729 54.840 -0.028 0.000 0.747 198 L CB -0.502 41.564 42.059 0.012 0.000 0.896 198 L HN 0.194 nan 8.230 nan 0.000 0.432 199 M N -0.765 118.734 119.600 -0.168 0.000 2.159 199 M HA -0.183 4.299 4.480 0.004 0.000 0.263 199 M C 1.854 178.127 176.300 -0.044 0.000 1.063 199 M CA 1.349 56.552 55.300 -0.161 0.000 1.110 199 M CB -1.379 31.048 32.600 -0.288 0.000 1.374 199 M HN 0.274 nan 8.290 nan 0.000 0.411 200 D N -0.302 120.092 120.400 -0.010 0.000 2.144 200 D HA -0.137 4.505 4.640 0.004 0.000 0.199 200 D C 2.181 178.479 176.300 -0.003 0.000 0.984 200 D CA 0.922 54.930 54.000 0.015 0.000 0.834 200 D CB -0.540 40.279 40.800 0.032 0.000 0.955 200 D HN 0.391 nan 8.370 nan 0.000 0.465 201 C N 0.403 119.693 119.300 -0.016 0.000 2.429 201 C HA -0.062 4.400 4.460 0.004 0.000 0.277 201 C C 2.763 177.733 174.990 -0.034 0.000 1.262 201 C CA 0.215 59.218 59.018 -0.025 0.000 1.733 201 C CB -1.156 26.562 27.740 -0.035 0.000 2.010 201 C HN 0.253 nan 8.230 nan 0.000 0.483 202 I N 0.550 121.095 120.570 -0.043 0.000 2.226 202 I HA -0.187 3.985 4.170 0.004 0.000 0.245 202 I C 2.638 178.739 176.117 -0.026 0.000 1.100 202 I CA 1.994 63.270 61.300 -0.040 0.000 1.374 202 I CB -0.765 37.204 38.000 -0.051 0.000 1.057 202 I HN 0.516 nan 8.210 nan 0.000 0.413 203 E N 1.314 121.505 120.200 -0.016 0.000 2.058 203 E HA -0.299 4.053 4.350 0.004 0.000 0.194 203 E C 1.601 178.196 176.600 -0.008 0.000 0.997 203 E CA 2.099 58.497 56.400 -0.004 0.000 0.801 203 E CB 0.027 29.735 29.700 0.014 0.000 0.746 203 E HN 0.422 nan 8.360 nan 0.000 0.450 204 D N 0.091 120.484 120.400 -0.011 0.000 2.117 204 D HA -0.147 4.495 4.640 0.004 0.000 0.198 204 D C 1.860 178.143 176.300 -0.029 0.000 0.982 204 D CA 0.729 54.720 54.000 -0.015 0.000 0.828 204 D CB -0.165 40.628 40.800 -0.012 0.000 0.967 204 D HN 0.156 nan 8.370 nan 0.000 0.464 205 L N 0.352 121.550 121.223 -0.041 0.000 2.017 205 L HA -0.106 4.237 4.340 0.004 0.000 0.208 205 L C 1.874 178.703 176.870 -0.069 0.000 1.073 205 L CA 1.607 56.404 54.840 -0.072 0.000 0.745 205 L CB -0.563 41.445 42.059 -0.085 0.000 0.894 205 L HN 0.092 nan 8.230 nan 0.000 0.432 206 L N -1.368 119.837 121.223 -0.031 0.000 2.131 206 L HA -0.204 4.138 4.340 0.004 0.000 0.210 206 L C 2.520 179.389 176.870 -0.001 0.000 1.092 206 L CA 0.833 55.674 54.840 0.001 0.000 0.759 206 L CB -0.534 41.536 42.059 0.018 0.000 0.903 206 L HN 0.357 nan 8.230 nan 0.000 0.435 207 M N -0.480 119.115 119.600 -0.009 0.000 2.117 207 M HA -0.218 4.264 4.480 0.004 0.000 0.262 207 M C 2.160 178.453 176.300 -0.011 0.000 1.065 207 M CA 1.509 56.806 55.300 -0.005 0.000 1.114 207 M CB -1.028 31.570 32.600 -0.003 0.000 1.361 207 M HN 0.298 nan 8.290 nan 0.000 0.408 208 E N 0.223 120.407 120.200 -0.025 0.000 2.153 208 E HA -0.188 4.164 4.350 0.004 0.000 0.194 208 E C 0.862 177.443 176.600 -0.031 0.000 0.988 208 E CA 0.939 57.321 56.400 -0.031 0.000 0.811 208 E CB 0.272 29.943 29.700 -0.048 0.000 0.746 208 E HN 0.194 nan 8.360 nan 0.000 0.466 209 K N 0.877 121.256 120.400 -0.036 0.000 2.410 209 K HA 0.020 4.342 4.320 0.004 0.000 0.200 209 K C 0.324 176.937 176.600 0.022 0.000 1.023 209 K CA 0.016 56.296 56.287 -0.012 0.000 1.149 209 K CB -0.148 32.334 32.500 -0.031 0.000 0.859 209 K HN 0.117 nan 8.250 nan 0.000 0.514 210 N N 1.058 119.766 118.700 0.013 0.000 2.708 210 N HA -0.237 4.505 4.740 0.004 0.000 0.249 210 N C 0.620 176.149 175.510 0.032 0.000 1.097 210 N CA 1.420 54.480 53.050 0.018 0.000 0.710 210 N CB -1.290 37.205 38.487 0.012 0.000 1.032 210 N HN 0.533 nan 8.380 nan 0.000 0.551 211 G N -1.774 107.055 108.800 0.049 0.000 2.179 211 G HA2 -0.304 3.658 3.960 0.004 0.000 0.260 211 G HA3 -0.304 3.658 3.960 0.004 0.000 0.260 211 G C -0.244 174.742 174.900 0.143 0.000 0.977 211 G CA 0.302 45.449 45.100 0.079 0.000 0.641 211 G HN 0.606 nan 8.290 nan 0.000 0.533 212 D N 1.023 121.487 120.400 0.107 0.000 2.382 212 D HA 0.460 5.102 4.640 0.004 0.000 0.245 212 D C 1.106 177.495 176.300 0.149 0.000 1.120 212 D CA 0.322 54.343 54.000 0.036 0.000 0.890 212 D CB 0.476 41.255 40.800 -0.035 0.000 1.201 212 D HN 0.755 nan 8.370 nan 0.000 0.433 213 H N -0.724 118.358 119.070 0.019 0.000 2.546 213 H HA 0.248 4.807 4.556 0.004 0.000 0.365 213 H C -0.336 174.767 175.328 -0.374 0.000 1.220 213 H CA -0.864 55.043 56.048 -0.235 0.000 1.386 213 H CB 0.151 29.542 29.762 -0.619 0.000 1.510 213 H HN 0.329 nan 8.280 nan 0.000 0.591 214 Y N 0.937 120.789 120.300 -0.748 0.000 2.578 214 Y HA 0.264 4.816 4.550 0.003 0.000 0.339 214 Y C 0.363 176.079 175.900 -0.306 0.000 1.231 214 Y CA 0.891 58.512 58.100 -0.799 0.000 1.461 214 Y CB 0.615 38.638 38.460 -0.728 0.000 1.323 214 Y HN 0.969 nan 8.280 nan 0.000 0.590 215 T N 4.738 118.754 114.554 -0.896 0.000 2.841 215 T HA 0.640 4.992 4.350 0.004 0.000 0.296 215 T C -1.470 172.871 174.700 -0.598 0.000 1.166 215 T CA -0.599 61.184 62.100 -0.529 0.000 1.007 215 T CB 0.880 69.623 68.868 -0.208 0.000 1.253 215 T HN 0.970 nan 8.240 nan 0.000 0.511 216 N N -0.462 118.188 118.700 -0.083 0.000 3.277 216 N HA 0.400 5.142 4.740 0.004 0.000 0.278 216 N C 1.229 176.793 175.510 0.090 0.000 1.544 216 N CA -0.119 52.929 53.050 -0.003 0.000 0.869 216 N CB 0.015 38.566 38.487 0.107 0.000 1.584 216 N HN 0.711 nan 8.380 nan 0.000 0.564 217 G N -0.142 108.691 108.800 0.056 0.000 2.469 217 G HA2 -0.252 3.710 3.960 0.004 0.000 0.219 217 G HA3 -0.252 3.710 3.960 0.004 0.000 0.219 217 G C 1.046 175.959 174.900 0.021 0.000 1.150 217 G CA 1.416 46.534 45.100 0.030 0.000 0.763 217 G HN 0.475 nan 8.290 nan 0.000 0.561 218 L N -0.886 120.329 121.223 -0.014 0.000 2.072 218 L HA 0.147 4.489 4.340 0.004 0.000 0.205 218 L C 2.587 179.441 176.870 -0.027 0.000 1.079 218 L CA 1.270 56.023 54.840 -0.145 0.000 0.752 218 L CB -0.684 41.071 42.059 -0.505 0.000 0.906 218 L HN 0.269 nan 8.230 nan 0.000 0.436 219 Y N -0.771 119.642 120.300 0.188 0.000 2.207 219 Y HA -0.242 4.309 4.550 0.003 0.000 0.287 219 Y C 3.085 179.028 175.900 0.071 0.000 1.156 219 Y CA 1.736 59.941 58.100 0.175 0.000 1.182 219 Y CB -1.010 37.535 38.460 0.141 0.000 0.979 219 Y HN 0.311 nan 8.280 nan 0.000 0.521 220 S N -0.157 115.660 115.700 0.195 0.000 2.368 220 S HA -0.176 4.297 4.470 0.004 0.000 0.225 220 S C 2.082 176.725 174.600 0.072 0.000 1.030 220 S CA 1.280 59.544 58.200 0.106 0.000 0.999 220 S CB -0.539 62.698 63.200 0.062 0.000 0.844 220 S HN 0.432 nan 8.310 nan 0.000 0.459 221 L N 0.763 122.014 121.223 0.045 0.000 2.042 221 L HA -0.123 4.219 4.340 0.004 0.000 0.210 221 L C 2.382 179.268 176.870 0.028 0.000 1.076 221 L CA 1.357 56.208 54.840 0.018 0.000 0.749 221 L CB -0.554 41.496 42.059 -0.016 0.000 0.893 221 L HN 0.371 nan 8.230 nan 0.000 0.432 222 I N -0.699 119.900 120.570 0.048 0.000 2.202 222 I HA -0.325 3.847 4.170 0.004 0.000 0.242 222 I C 2.738 178.894 176.117 0.065 0.000 1.091 222 I CA 1.343 62.678 61.300 0.059 0.000 1.368 222 I CB -0.264 37.796 38.000 0.100 0.000 1.058 222 I HN 0.338 nan 8.210 nan 0.000 0.410 223 Q N 0.995 120.846 119.800 0.085 0.000 2.135 223 Q HA -0.205 4.137 4.340 0.004 0.000 0.204 223 Q C 2.101 178.129 176.000 0.046 0.000 0.981 223 Q CA 1.558 57.400 55.803 0.066 0.000 0.856 223 Q CB 0.064 28.848 28.738 0.077 0.000 0.902 223 Q HN 0.402 nan 8.270 nan 0.000 0.425 224 R N -0.767 119.758 120.500 0.041 0.000 2.313 224 R HA 0.103 4.445 4.340 0.004 0.000 0.199 224 R C 1.403 177.716 176.300 0.022 0.000 0.958 224 R CA 0.531 56.648 56.100 0.029 0.000 1.047 224 R CB 0.439 30.754 30.300 0.025 0.000 0.955 224 R HN 0.057 nan 8.270 nan 0.000 0.481 225 S N 0.073 115.787 115.700 0.024 0.000 2.556 225 S HA 0.121 4.594 4.470 0.004 0.000 0.216 225 S C 0.110 174.722 174.600 0.019 0.000 0.970 225 S CA 0.239 58.450 58.200 0.018 0.000 0.912 225 S CB 0.336 63.545 63.200 0.015 0.000 0.790 225 S HN 0.185 nan 8.310 nan 0.000 0.504 226 K N 0.924 121.338 120.400 0.023 0.000 2.166 226 K HA 0.563 4.885 4.320 0.004 0.000 0.245 226 K C -0.086 176.526 176.600 0.019 0.000 0.967 226 K CA -0.802 55.498 56.287 0.021 0.000 0.863 226 K CB 1.394 33.909 32.500 0.025 0.000 1.107 226 K HN 0.281 nan 8.250 nan 0.000 0.436 227 C N 0.000 119.310 119.300 0.017 0.000 2.653 227 C HA 0.000 4.462 4.460 0.004 0.000 0.325 227 C CA 0.000 59.028 59.018 0.016 0.000 1.963 227 C CB 0.000 27.748 27.740 0.013 0.000 2.134 227 C HN 0.000 nan 8.230 nan 0.000 0.568