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_B DATA FIRST_RESID 21 DATA SEQUENCE SELRIILVGK TGTGKSAAGN SILRKQAFES XXXXXXXTKT CSKSQGSWGN DATA SEQUENCE REIVIIDTPD MFSWKDHCEA LYKEVQRCYL LSAPGPHVLL LVTQLGRYTS DATA SEQUENCE QDQQAAQRVK EIFGEDAMGH TIVLFTHKED LNGGSLMDYM HDSDNKALSK DATA SEQUENCE LVAACGGRIC AFNNRAEGSN QDDQVKELMD CIEDLLMEKN GDHYTNGLYS DATA SEQUENCE LIQRSK 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 0.000 174.594 174.600 -0.010 0.000 1.055 21 S CA 0.000 58.198 58.200 -0.003 0.000 1.107 21 S CB 0.000 63.203 63.200 0.005 0.000 0.593 22 E N 1.643 121.849 120.200 0.010 0.000 2.344 22 E HA 0.487 4.878 4.350 0.068 0.000 0.270 22 E C -0.916 175.668 176.600 -0.027 0.000 1.021 22 E CA -0.494 55.920 56.400 0.023 0.000 0.887 22 E CB 0.670 30.405 29.700 0.058 0.000 0.997 22 E HN 0.514 nan 8.360 nan 0.000 0.429 23 L N 5.255 126.459 121.223 -0.031 0.000 2.325 23 L HA 0.450 4.831 4.340 0.068 0.000 0.281 23 L C -0.658 176.287 176.870 0.126 0.000 1.004 23 L CA -0.545 54.244 54.840 -0.084 0.000 0.823 23 L CB 0.961 42.953 42.059 -0.111 0.000 1.236 23 L HN 0.586 nan 8.230 nan 0.000 0.415 24 R N 5.882 126.599 120.500 0.360 0.000 2.294 24 R HA 0.612 4.993 4.340 0.068 0.000 0.319 24 R C -1.107 175.249 176.300 0.093 0.000 0.984 24 R CA -0.461 55.736 56.100 0.162 0.000 0.861 24 R CB 1.501 31.835 30.300 0.056 0.000 1.104 24 R HN 0.541 nan 8.270 nan 0.000 0.451 25 I N 4.480 125.071 120.570 0.035 0.000 2.433 25 I HA 0.400 4.611 4.170 0.068 0.000 0.292 25 I C -0.239 175.845 176.117 -0.055 0.000 1.001 25 I CA -0.761 60.530 61.300 -0.015 0.000 1.119 25 I CB 1.970 39.962 38.000 -0.012 0.000 1.289 25 I HN 0.413 nan 8.210 nan 0.000 0.438 26 I N 6.568 127.065 120.570 -0.121 0.000 2.378 26 I HA 0.355 4.566 4.170 0.068 0.000 0.291 26 I C -0.457 175.562 176.117 -0.163 0.000 0.992 26 I CA -0.626 60.586 61.300 -0.148 0.000 1.154 26 I CB 1.465 39.325 38.000 -0.233 0.000 1.315 26 I HN 0.293 nan 8.210 nan 0.000 0.448 27 L N 7.400 128.529 121.223 -0.156 0.000 2.305 27 L HA 0.568 4.949 4.340 0.068 0.000 0.281 27 L C -0.122 176.673 176.870 -0.124 0.000 1.085 27 L CA -0.565 54.176 54.840 -0.164 0.000 0.813 27 L CB 1.025 42.951 42.059 -0.221 0.000 1.157 27 L HN 0.420 nan 8.230 nan 0.000 0.436 28 V N -0.126 119.730 119.914 -0.097 0.000 3.181 28 V HA 1.096 5.257 4.120 0.068 0.000 0.308 28 V C -0.076 175.996 176.094 -0.036 0.000 1.214 28 V CA -0.309 61.976 62.300 -0.025 0.000 1.053 28 V CB 1.514 33.359 31.823 0.037 0.000 1.069 28 V HN 0.981 nan 8.190 nan 0.000 0.441 29 G N 0.447 109.247 108.800 0.001 0.000 2.351 29 G HA2 0.201 4.202 3.960 0.068 0.000 0.353 29 G HA3 0.201 4.202 3.960 0.068 0.000 0.353 29 G C -0.998 173.903 174.900 0.002 0.000 1.358 29 G CA -0.455 44.640 45.100 -0.008 0.000 0.995 29 G HN 1.173 nan 8.290 nan 0.000 0.611 30 K N 0.164 120.559 120.400 -0.008 0.000 2.485 30 K HA 0.340 4.701 4.320 0.068 0.000 0.277 30 K C 0.651 177.260 176.600 0.014 0.000 0.990 30 K CA 0.482 56.770 56.287 0.002 0.000 0.994 30 K CB 0.039 32.515 32.500 -0.041 0.000 0.906 30 K HN 0.524 nan 8.250 nan 0.000 0.488 31 T N 2.526 117.107 114.554 0.046 0.000 2.928 31 T HA 0.171 4.562 4.350 0.068 0.000 0.305 31 T C 0.996 175.718 174.700 0.037 0.000 1.035 31 T CA 0.895 63.025 62.100 0.049 0.000 1.145 31 T CB 0.597 69.527 68.868 0.103 0.000 0.963 31 T HN 0.862 nan 8.240 nan 0.000 0.545 32 G N 2.335 111.155 108.800 0.034 0.000 2.159 32 G HA2 -0.324 3.677 3.960 0.068 0.000 0.256 32 G HA3 -0.324 3.677 3.960 0.068 0.000 0.256 32 G C 0.912 175.845 174.900 0.055 0.000 0.977 32 G CA 0.625 45.751 45.100 0.044 0.000 0.652 32 G HN 0.984 nan 8.290 nan 0.000 0.531 33 T N -2.254 112.326 114.554 0.044 0.000 3.067 33 T HA 0.437 4.828 4.350 0.068 0.000 0.257 33 T C 2.020 176.781 174.700 0.103 0.000 1.105 33 T CA 1.415 63.552 62.100 0.062 0.000 1.104 33 T CB 0.463 69.345 68.868 0.024 0.000 0.925 33 T HN 2.183 nan 8.240 nan 0.000 0.498 34 G N 1.439 110.282 108.800 0.072 0.000 2.237 34 G HA2 -0.169 3.832 3.960 0.068 0.000 0.153 34 G HA3 -0.169 3.832 3.960 0.068 0.000 0.153 34 G C 0.499 175.419 174.900 0.034 0.000 1.039 34 G CA 0.064 45.209 45.100 0.074 0.000 0.719 34 G HN 0.475 nan 8.290 nan 0.000 0.491 35 K N 0.310 120.701 120.400 -0.015 0.000 2.001 35 K HA -0.010 4.351 4.320 0.068 0.000 0.208 35 K C 2.639 179.187 176.600 -0.086 0.000 1.048 35 K CA 1.666 57.910 56.287 -0.073 0.000 0.932 35 K CB -0.229 32.199 32.500 -0.120 0.000 0.715 35 K HN 0.292 nan 8.250 nan 0.000 0.437 36 S N 1.223 116.878 115.700 -0.075 0.000 2.359 36 S HA -0.173 4.338 4.470 0.068 0.000 0.224 36 S C 2.227 176.900 174.600 0.121 0.000 1.035 36 S CA 1.346 59.525 58.200 -0.036 0.000 1.018 36 S CB -0.345 62.863 63.200 0.014 0.000 0.876 36 S HN 0.443 nan 8.310 nan 0.000 0.448 37 A N 1.555 124.432 122.820 0.096 0.000 1.933 37 A HA 0.116 4.477 4.320 0.068 0.000 0.218 37 A C 2.347 180.023 177.584 0.152 0.000 1.175 37 A CA 1.675 53.781 52.037 0.115 0.000 0.628 37 A CB -1.034 18.014 19.000 0.080 0.000 0.814 37 A HN 0.517 nan 8.150 nan 0.000 0.444 38 A N -0.387 122.523 122.820 0.150 0.000 1.902 38 A HA 0.121 4.482 4.320 0.068 0.000 0.217 38 A C 2.429 180.152 177.584 0.231 0.000 1.181 38 A CA 1.899 54.069 52.037 0.222 0.000 0.623 38 A CB -1.423 17.626 19.000 0.081 0.000 0.818 38 A HN 0.741 nan 8.150 nan 0.000 0.443 39 G N 0.160 109.079 108.800 0.199 0.000 2.440 39 G HA2 -0.305 3.695 3.960 0.068 0.000 0.218 39 G HA3 -0.305 3.695 3.960 0.068 0.000 0.218 39 G C 1.373 176.483 174.900 0.350 0.000 1.154 39 G CA 1.194 46.514 45.100 0.367 0.000 0.767 39 G HN 0.545 nan 8.290 nan 0.000 0.552 40 N N 0.960 119.837 118.700 0.295 0.000 2.120 40 N HA -0.070 4.711 4.740 0.068 0.000 0.188 40 N C 2.529 178.093 175.510 0.090 0.000 1.024 40 N CA 1.326 54.460 53.050 0.139 0.000 0.852 40 N CB -0.468 38.087 38.487 0.113 0.000 1.003 40 N HN 0.241 nan 8.380 nan 0.000 0.424 41 S N 0.963 116.728 115.700 0.108 0.000 2.368 41 S HA 0.034 4.544 4.470 0.068 0.000 0.225 41 S C 2.087 176.701 174.600 0.024 0.000 1.030 41 S CA 0.619 58.829 58.200 0.016 0.000 0.999 41 S CB -0.148 63.011 63.200 -0.069 0.000 0.844 41 S HN 0.269 nan 8.310 nan 0.000 0.459 42 I N 1.090 121.744 120.570 0.139 0.000 2.252 42 I HA -0.097 4.114 4.170 0.068 0.000 0.245 42 I C 1.719 177.870 176.117 0.055 0.000 1.102 42 I CA 1.094 62.447 61.300 0.090 0.000 1.385 42 I CB -0.220 37.852 38.000 0.120 0.000 1.064 42 I HN 0.204 nan 8.210 nan 0.000 0.414 43 L N -0.280 120.989 121.223 0.076 0.000 2.509 43 L HA 0.083 4.463 4.340 0.068 0.000 0.222 43 L C 0.706 177.610 176.870 0.056 0.000 1.123 43 L CA 0.059 54.936 54.840 0.062 0.000 0.856 43 L CB -0.106 41.962 42.059 0.016 0.000 0.985 43 L HN 0.176 nan 8.230 nan 0.000 0.456 44 R N 0.850 121.379 120.500 0.047 0.000 3.525 44 R HA -0.192 4.188 4.340 0.068 0.000 0.276 44 R C -0.376 175.932 176.300 0.013 0.000 1.116 44 R CA 0.993 57.115 56.100 0.036 0.000 0.745 44 R CB -1.581 28.761 30.300 0.071 0.000 1.185 44 R HN 0.570 nan 8.270 nan 0.000 0.454 45 K N -2.429 117.967 120.400 -0.006 0.000 2.578 45 K HA 0.319 4.680 4.320 0.068 0.000 0.287 45 K C -0.872 175.699 176.600 -0.049 0.000 1.010 45 K CA -1.175 55.095 56.287 -0.029 0.000 0.889 45 K CB 1.005 33.480 32.500 -0.043 0.000 1.514 45 K HN -0.199 nan 8.250 nan 0.000 0.424 46 Q N 0.907 120.676 119.800 -0.053 0.000 3.026 46 Q HA 0.156 4.536 4.340 0.068 0.000 0.258 46 Q C 0.429 176.354 176.000 -0.125 0.000 1.388 46 Q CA 0.190 55.960 55.803 -0.055 0.000 1.000 46 Q CB 0.656 29.376 28.738 -0.029 0.000 1.634 46 Q HN 0.730 nan 8.270 nan 0.000 0.571 47 A N 1.056 123.730 122.820 -0.244 0.000 1.935 47 A HA 0.116 4.476 4.320 0.068 0.000 0.214 47 A C 0.226 177.426 177.584 -0.639 0.000 1.178 47 A CA 0.747 52.465 52.037 -0.533 0.000 0.640 47 A CB 0.394 18.886 19.000 -0.847 0.000 0.825 47 A HN 0.364 nan 8.150 nan 0.000 0.447 48 F N -0.887 119.064 119.950 0.002 0.000 2.532 48 F HA 0.440 5.006 4.527 0.066 0.000 0.321 48 F C 0.266 176.065 175.800 -0.002 0.000 1.089 48 F CA -1.248 56.749 58.000 -0.004 0.000 0.926 48 F CB 1.417 40.413 39.000 -0.008 0.000 1.168 48 F HN -0.087 nan 8.300 nan 0.000 0.459 49 E N 1.506 121.818 120.200 0.186 0.000 2.383 49 E HA 0.371 4.762 4.350 0.068 0.000 0.257 49 E C -0.319 176.339 176.600 0.097 0.000 1.079 49 E CA 0.056 56.517 56.400 0.101 0.000 0.934 49 E CB 0.449 30.191 29.700 0.071 0.000 0.978 49 E HN 0.695 nan 8.360 nan 0.000 0.462 59 K N 0.596 120.951 120.400 -0.074 0.000 2.334 59 K HA 0.590 4.950 4.320 0.068 0.000 0.195 59 K C 1.025 177.558 176.600 -0.112 0.000 1.045 59 K CA 0.962 57.202 56.287 -0.079 0.000 1.004 59 K CB 0.605 33.093 32.500 -0.019 0.000 0.837 59 K HN 0.637 nan 8.250 nan 0.000 0.510 60 T N -1.382 113.105 114.554 -0.113 0.000 2.883 60 T HA 0.436 4.826 4.350 0.068 0.000 0.296 60 T C -0.874 173.736 174.700 -0.150 0.000 1.117 60 T CA -0.460 61.573 62.100 -0.111 0.000 1.006 60 T CB 1.195 70.034 68.868 -0.048 0.000 1.191 60 T HN 0.342 nan 8.240 nan 0.000 0.508 61 C N 2.514 121.729 119.300 -0.141 0.000 2.653 61 C HA 0.636 5.137 4.460 0.068 0.000 0.421 61 C C 0.819 175.786 174.990 -0.038 0.000 1.334 61 C CA -0.162 58.779 59.018 -0.127 0.000 1.885 61 C CB -0.138 27.563 27.740 -0.064 0.000 2.645 61 C HN 0.795 nan 8.230 nan 0.000 0.601 62 S N 2.168 117.862 115.700 -0.010 0.000 2.526 62 S HA 0.583 5.093 4.470 0.068 0.000 0.293 62 S C -0.927 173.813 174.600 0.235 0.000 1.092 62 S CA -0.608 57.670 58.200 0.130 0.000 0.980 62 S CB 0.843 64.191 63.200 0.247 0.000 1.048 62 S HN 0.791 nan 8.310 nan 0.000 0.483 63 K N 2.074 122.612 120.400 0.230 0.000 2.324 63 K HA 0.654 5.015 4.320 0.068 0.000 0.253 63 K C -1.214 175.484 176.600 0.164 0.000 0.932 63 K CA -0.412 56.007 56.287 0.219 0.000 0.799 63 K CB 1.686 34.253 32.500 0.113 0.000 1.154 63 K HN 0.565 nan 8.250 nan 0.000 0.425 64 S N 2.229 118.015 115.700 0.143 0.000 2.618 64 S HA 0.424 4.935 4.470 0.068 0.000 0.277 64 S C -2.028 172.575 174.600 0.004 0.000 1.138 64 S CA -0.713 57.453 58.200 -0.057 0.000 0.844 64 S CB 1.534 64.482 63.200 -0.419 0.000 1.127 64 S HN 0.711 nan 8.310 nan 0.000 0.474 65 Q N 1.134 120.918 119.800 -0.026 0.000 2.416 65 Q HA 0.816 5.197 4.340 0.068 0.000 0.281 65 Q C -0.385 175.617 176.000 0.003 0.000 1.067 65 Q CA -1.184 54.625 55.803 0.011 0.000 0.809 65 Q CB 1.617 30.371 28.738 0.026 0.000 1.418 65 Q HN 0.814 nan 8.270 nan 0.000 0.411 66 G N 0.438 109.257 108.800 0.033 0.000 2.782 66 G HA2 0.624 4.625 3.960 0.068 0.000 0.304 66 G HA3 0.624 4.625 3.960 0.068 0.000 0.304 66 G C -1.364 173.581 174.900 0.075 0.000 1.315 66 G CA -0.799 44.328 45.100 0.045 0.000 0.791 66 G HN 0.547 nan 8.290 nan 0.000 0.519 67 S N -0.581 115.176 115.700 0.095 0.000 2.578 67 S HA 0.725 5.236 4.470 0.068 0.000 0.301 67 S C -1.577 173.163 174.600 0.235 0.000 1.091 67 S CA -0.543 57.726 58.200 0.115 0.000 1.032 67 S CB 1.848 65.080 63.200 0.053 0.000 1.064 67 S HN 0.571 nan 8.310 nan 0.000 0.508 68 W N 1.935 123.236 121.300 0.001 0.000 2.822 68 W HA 0.422 5.137 4.660 0.091 0.000 0.317 68 W C 0.380 176.898 176.519 -0.001 0.000 1.033 68 W CA 0.050 57.397 57.345 0.003 0.000 1.252 68 W CB 0.660 30.127 29.460 0.013 0.000 1.186 68 W HN 1.087 nan 8.180 nan 0.000 0.383 69 G N 2.945 111.540 108.800 -0.341 0.000 2.561 69 G HA2 -0.407 3.594 3.960 0.068 0.000 0.289 69 G HA3 -0.407 3.594 3.960 0.068 0.000 0.289 69 G C 0.450 175.301 174.900 -0.082 0.000 1.169 69 G CA 0.901 45.853 45.100 -0.246 0.000 0.980 69 G HN 1.366 nan 8.290 nan 0.000 0.550 70 N N 0.903 119.584 118.700 -0.033 0.000 2.466 70 N HA 0.502 5.283 4.740 0.068 0.000 0.251 70 N C 0.635 176.158 175.510 0.021 0.000 1.164 70 N CA 0.916 53.962 53.050 -0.008 0.000 0.888 70 N CB -0.085 38.396 38.487 -0.010 0.000 1.177 70 N HN 0.665 nan 8.380 nan 0.000 0.498 71 R N 0.263 120.793 120.500 0.050 0.000 2.575 71 R HA 0.359 4.740 4.340 0.068 0.000 0.293 71 R C -1.410 174.935 176.300 0.076 0.000 0.983 71 R CA -0.713 55.426 56.100 0.066 0.000 0.887 71 R CB 1.779 32.142 30.300 0.105 0.000 1.184 71 R HN 0.393 nan 8.270 nan 0.000 0.445 72 E N 3.015 123.245 120.200 0.050 0.000 2.167 72 E HA 0.245 4.636 4.350 0.068 0.000 0.284 72 E C -0.392 176.243 176.600 0.058 0.000 1.016 72 E CA -0.374 56.059 56.400 0.053 0.000 0.817 72 E CB 0.555 30.277 29.700 0.038 0.000 1.080 72 E HN 0.307 nan 8.360 nan 0.000 0.397 73 I N 5.599 126.214 120.570 0.075 0.000 2.315 73 I HA 0.237 4.448 4.170 0.068 0.000 0.291 73 I C -0.473 175.684 176.117 0.067 0.000 1.006 73 I CA -0.815 60.527 61.300 0.070 0.000 1.265 73 I CB 1.019 39.068 38.000 0.081 0.000 1.387 73 I HN 0.266 nan 8.210 nan 0.000 0.475 74 V N 7.912 127.867 119.914 0.069 0.000 2.384 74 V HA 0.485 4.646 4.120 0.068 0.000 0.287 74 V C 0.205 176.353 176.094 0.091 0.000 1.020 74 V CA -0.479 61.866 62.300 0.075 0.000 0.850 74 V CB 2.031 33.893 31.823 0.065 0.000 0.987 74 V HN 0.445 nan 8.190 nan 0.000 0.436 75 I N 5.796 126.450 120.570 0.140 0.000 2.433 75 I HA 0.511 4.722 4.170 0.068 0.000 0.292 75 I C -0.918 175.320 176.117 0.203 0.000 1.001 75 I CA -0.651 60.752 61.300 0.172 0.000 1.119 75 I CB 2.178 40.341 38.000 0.272 0.000 1.289 75 I HN 0.418 nan 8.210 nan 0.000 0.438 76 I N 4.849 125.452 120.570 0.054 0.000 2.330 76 I HA 0.207 4.418 4.170 0.068 0.000 0.289 76 I C -0.218 175.776 176.117 -0.204 0.000 1.001 76 I CA -0.179 61.115 61.300 -0.010 0.000 1.193 76 I CB 1.130 39.137 38.000 0.012 0.000 1.345 76 I HN 0.412 nan 8.210 nan 0.000 0.461 77 D N 5.151 125.301 120.400 -0.417 0.000 2.313 77 D HA 0.267 4.948 4.640 0.068 0.000 0.239 77 D C -0.090 175.981 176.300 -0.383 0.000 1.142 77 D CA -0.198 53.442 54.000 -0.600 0.000 0.847 77 D CB 0.912 41.018 40.800 -1.157 0.000 1.082 77 D HN 0.594 nan 8.370 nan 0.000 0.480 78 T N 1.990 116.325 114.554 -0.365 0.000 2.913 78 T HA 0.603 4.994 4.350 0.068 0.000 0.287 78 T C -2.366 171.979 174.700 -0.593 0.000 1.008 78 T CA -1.667 60.109 62.100 -0.540 0.000 1.067 78 T CB 1.505 70.065 68.868 -0.512 0.000 0.996 78 T HN 0.201 nan 8.240 nan 0.000 0.513 79 P HA 0.302 nan 4.420 nan 0.000 0.276 79 P C 0.114 177.126 177.300 -0.479 0.000 1.244 79 P CA -0.379 62.393 63.100 -0.546 0.000 0.801 79 P CB 0.680 32.081 31.700 -0.499 0.000 1.006 80 D N 1.265 121.473 120.400 -0.320 0.000 2.190 80 D HA -0.175 4.505 4.640 0.068 0.000 0.200 80 D C 1.784 177.729 176.300 -0.591 0.000 0.992 80 D CA 1.564 55.420 54.000 -0.241 0.000 0.854 80 D CB -0.530 40.263 40.800 -0.012 0.000 0.936 80 D HN 0.510 nan 8.370 nan 0.000 0.462 81 M N -1.208 117.794 119.600 -0.996 0.000 2.358 81 M HA -0.114 4.407 4.480 0.068 0.000 0.264 81 M C 1.336 177.334 176.300 -0.503 0.000 1.064 81 M CA 1.164 55.511 55.300 -1.588 0.000 1.093 81 M CB -0.414 31.491 32.600 -1.158 0.000 1.401 81 M HN -0.217 nan 8.290 nan 0.000 0.440 82 F N 2.160 121.855 119.950 -0.426 0.000 2.333 82 F HA -0.096 4.474 4.527 0.072 0.000 0.300 82 F C 2.869 178.610 175.800 -0.098 0.000 1.083 82 F CA 1.227 59.111 58.000 -0.194 0.000 1.395 82 F CB -1.043 37.893 39.000 -0.107 0.000 1.056 82 F HN 0.483 nan 8.300 nan 0.000 0.529 83 S N -2.489 113.267 115.700 0.093 0.000 2.548 83 S HA -0.024 4.487 4.470 0.068 0.000 0.215 83 S C 0.414 175.187 174.600 0.289 0.000 0.976 83 S CA -0.421 57.878 58.200 0.164 0.000 0.908 83 S CB -0.423 62.871 63.200 0.157 0.000 0.781 83 S HN 0.099 nan 8.310 nan 0.000 0.519 84 W N 3.122 124.467 121.300 0.075 0.000 2.190 84 W HA 0.471 5.171 4.660 0.066 0.000 0.330 84 W C 1.467 178.015 176.519 0.048 0.000 1.299 84 W CA -1.884 55.494 57.345 0.055 0.000 1.215 84 W CB 0.790 30.289 29.460 0.066 0.000 1.147 84 W HN 0.197 nan 8.180 nan 0.000 0.563 85 K N 1.249 121.798 120.400 0.250 0.000 2.076 85 K HA -0.055 4.306 4.320 0.068 0.000 0.204 85 K C 0.739 177.449 176.600 0.183 0.000 1.051 85 K CA 1.327 57.708 56.287 0.157 0.000 0.949 85 K CB -0.220 32.329 32.500 0.081 0.000 0.726 85 K HN 0.575 nan 8.250 nan 0.000 0.443 86 D N 0.380 120.879 120.400 0.165 0.000 2.357 86 D HA 0.058 4.738 4.640 0.068 0.000 0.242 86 D C -0.496 176.012 176.300 0.345 0.000 1.153 86 D CA -0.130 53.966 54.000 0.160 0.000 0.918 86 D CB -0.028 40.776 40.800 0.007 0.000 1.181 86 D HN 0.345 nan 8.370 nan 0.000 0.435 87 H N -1.580 117.562 119.070 0.120 0.000 2.757 87 H HA 0.428 5.024 4.556 0.067 0.000 0.370 87 H C -0.289 175.173 175.328 0.222 0.000 1.172 87 H CA -0.310 55.819 56.048 0.135 0.000 1.426 87 H CB 1.172 30.979 29.762 0.075 0.000 1.438 87 H HN 0.573 nan 8.280 nan 0.000 0.612 88 C N 3.615 123.093 119.300 0.296 0.000 2.642 88 C HA 0.038 4.539 4.460 0.068 0.000 0.344 88 C C 1.406 176.488 174.990 0.153 0.000 1.110 88 C CA -0.674 58.513 59.018 0.282 0.000 1.298 88 C CB 0.732 28.652 27.740 0.300 0.000 1.827 88 C HN 1.023 nan 8.230 nan 0.000 0.467 89 E N 3.687 123.972 120.200 0.143 0.000 2.160 89 E HA -0.151 4.239 4.350 0.068 0.000 0.195 89 E C 1.390 178.038 176.600 0.080 0.000 0.991 89 E CA 1.820 58.278 56.400 0.096 0.000 0.810 89 E CB -0.262 29.490 29.700 0.087 0.000 0.742 89 E HN 0.809 nan 8.360 nan 0.000 0.466 90 A N 0.695 123.559 122.820 0.074 0.000 2.275 90 A HA 0.212 4.573 4.320 0.068 0.000 0.212 90 A C 1.972 179.590 177.584 0.056 0.000 1.201 90 A CA 0.119 52.190 52.037 0.056 0.000 0.843 90 A CB -0.351 18.669 19.000 0.033 0.000 0.873 90 A HN 0.222 nan 8.150 nan 0.000 0.492 91 L N -0.956 120.300 121.223 0.055 0.000 1.989 91 L HA -0.165 4.216 4.340 0.068 0.000 0.211 91 L C 2.207 179.085 176.870 0.013 0.000 1.071 91 L CA 2.531 57.388 54.840 0.028 0.000 0.749 91 L CB -0.940 41.111 42.059 -0.012 0.000 0.890 91 L HN 0.543 nan 8.230 nan 0.000 0.431 92 Y N 0.293 120.540 120.300 -0.088 0.000 2.128 92 Y HA -0.302 4.290 4.550 0.069 0.000 0.284 92 Y C 2.892 178.746 175.900 -0.076 0.000 1.154 92 Y CA 2.658 60.690 58.100 -0.113 0.000 1.149 92 Y CB -0.633 37.764 38.460 -0.106 0.000 0.976 92 Y HN 0.107 nan 8.280 nan 0.000 0.505 93 K N 0.278 120.635 120.400 -0.071 0.000 2.032 93 K HA -0.162 4.199 4.320 0.068 0.000 0.209 93 K C 2.007 178.550 176.600 -0.096 0.000 1.048 93 K CA 1.932 58.146 56.287 -0.122 0.000 0.927 93 K CB -0.497 32.006 32.500 0.004 0.000 0.712 93 K HN 0.555 nan 8.250 nan 0.000 0.441 94 E N 0.013 120.216 120.200 0.005 0.000 2.107 94 E HA -0.035 4.356 4.350 0.068 0.000 0.191 94 E C 2.122 178.857 176.600 0.225 0.000 0.982 94 E CA 1.166 57.636 56.400 0.116 0.000 0.809 94 E CB -0.324 29.489 29.700 0.188 0.000 0.756 94 E HN 0.310 nan 8.360 nan 0.000 0.459 95 V N 1.096 121.041 119.914 0.052 0.000 2.358 95 V HA -0.260 3.901 4.120 0.068 0.000 0.246 95 V C 2.469 178.532 176.094 -0.051 0.000 1.047 95 V CA 1.669 63.916 62.300 -0.089 0.000 1.035 95 V CB -0.441 31.134 31.823 -0.413 0.000 0.658 95 V HN 0.175 nan 8.190 nan 0.000 0.452 96 Q N -0.103 119.548 119.800 -0.248 0.000 2.061 96 Q HA -0.238 4.143 4.340 0.068 0.000 0.204 96 Q C 2.393 178.367 176.000 -0.043 0.000 0.984 96 Q CA 2.181 57.835 55.803 -0.249 0.000 0.846 96 Q CB -0.348 28.152 28.738 -0.395 0.000 0.902 96 Q HN 0.530 nan 8.270 nan 0.000 0.421 97 R N -0.861 119.634 120.500 -0.009 0.000 2.083 97 R HA -0.176 4.205 4.340 0.068 0.000 0.237 97 R C 2.456 178.822 176.300 0.110 0.000 1.137 97 R CA 1.598 57.723 56.100 0.042 0.000 0.951 97 R CB -0.853 29.467 30.300 0.033 0.000 0.851 97 R HN 0.481 nan 8.270 nan 0.000 0.434 98 C N 0.025 119.436 119.300 0.185 0.000 2.413 98 C HA -0.157 4.344 4.460 0.068 0.000 0.276 98 C C 2.392 177.517 174.990 0.225 0.000 1.236 98 C CA 0.840 60.002 59.018 0.241 0.000 1.735 98 C CB -1.151 26.843 27.740 0.425 0.000 2.031 98 C HN 0.602 nan 8.230 nan 0.000 0.474 99 Y N 1.059 121.391 120.300 0.053 0.000 2.145 99 Y HA -0.085 4.507 4.550 0.071 0.000 0.286 99 Y C 2.388 178.341 175.900 0.088 0.000 1.145 99 Y CA 2.002 60.094 58.100 -0.013 0.000 1.148 99 Y CB -0.556 37.713 38.460 -0.319 0.000 0.981 99 Y HN 0.283 nan 8.280 nan 0.000 0.507 100 L N -0.814 120.519 121.223 0.183 0.000 2.046 100 L HA -0.254 4.127 4.340 0.068 0.000 0.208 100 L C 2.167 179.105 176.870 0.114 0.000 1.077 100 L CA 1.208 56.121 54.840 0.122 0.000 0.747 100 L CB -0.720 41.376 42.059 0.062 0.000 0.896 100 L HN 0.248 nan 8.230 nan 0.000 0.432 101 L N -0.586 120.702 121.223 0.110 0.000 2.275 101 L HA -0.115 4.265 4.340 0.068 0.000 0.215 101 L C 2.287 179.207 176.870 0.084 0.000 1.119 101 L CA 1.212 56.104 54.840 0.087 0.000 0.790 101 L CB -0.327 41.781 42.059 0.081 0.000 0.919 101 L HN 0.378 nan 8.230 nan 0.000 0.443 102 S N -1.452 114.320 115.700 0.121 0.000 2.559 102 S HA 0.345 4.856 4.470 0.068 0.000 0.226 102 S C 0.878 175.487 174.600 0.014 0.000 1.000 102 S CA -0.173 58.069 58.200 0.069 0.000 0.948 102 S CB 0.141 63.394 63.200 0.088 0.000 0.870 102 S HN 0.145 nan 8.310 nan 0.000 0.497 103 A N 3.501 126.396 122.820 0.125 0.000 2.498 103 A HA 0.455 4.816 4.320 0.068 0.000 0.239 103 A C -1.013 176.492 177.584 -0.133 0.000 1.068 103 A CA -1.016 51.065 52.037 0.073 0.000 0.766 103 A CB -0.007 19.096 19.000 0.172 0.000 1.003 103 A HN 0.370 nan 8.150 nan 0.000 0.497 104 P HA 0.241 nan 4.420 nan 0.000 0.253 104 P C 0.383 177.192 177.300 -0.819 0.000 1.260 104 P CA 1.041 63.931 63.100 -0.350 0.000 0.800 104 P CB 0.009 31.535 31.700 -0.289 0.000 1.162 105 G N 0.660 108.827 108.800 -1.056 0.000 2.337 105 G HA2 0.145 4.146 3.960 0.068 0.000 0.310 105 G HA3 0.145 4.146 3.960 0.068 0.000 0.310 105 G C -3.621 170.819 174.900 -0.768 0.000 1.534 105 G CA -0.913 43.382 45.100 -1.342 0.000 0.982 105 G HN -0.255 nan 8.290 nan 0.000 0.672 106 P HA 0.268 nan 4.420 nan 0.000 0.275 106 P C 0.173 177.318 177.300 -0.259 0.000 1.227 106 P CA 0.048 62.968 63.100 -0.300 0.000 0.781 106 P CB 1.014 32.571 31.700 -0.239 0.000 0.906 107 H N 0.334 119.392 119.070 -0.020 0.000 2.428 107 H HA 0.152 4.748 4.556 0.065 0.000 0.296 107 H C 0.727 176.136 175.328 0.136 0.000 1.062 107 H CA 0.989 57.093 56.048 0.093 0.000 1.350 107 H CB 0.297 30.103 29.762 0.074 0.000 1.403 107 H HN 0.121 nan 8.280 nan 0.000 0.533 108 V N 0.380 120.360 119.914 0.111 0.000 2.969 108 V HA 0.299 4.460 4.120 0.068 0.000 0.304 108 V C -1.751 174.283 176.094 -0.101 0.000 1.192 108 V CA -1.002 61.316 62.300 0.031 0.000 0.962 108 V CB 1.923 33.760 31.823 0.022 0.000 1.045 108 V HN 0.020 nan 8.190 nan 0.000 0.428 109 L N 6.272 127.397 121.223 -0.164 0.000 2.282 109 L HA 0.580 4.961 4.340 0.068 0.000 0.288 109 L C -0.349 176.414 176.870 -0.179 0.000 1.033 109 L CA -0.029 54.668 54.840 -0.239 0.000 0.807 109 L CB 1.508 43.357 42.059 -0.350 0.000 1.209 109 L HN 0.464 nan 8.230 nan 0.000 0.423 110 L N 4.774 125.893 121.223 -0.173 0.000 2.264 110 L HA 0.342 4.723 4.340 0.068 0.000 0.287 110 L C -0.587 176.183 176.870 -0.166 0.000 1.039 110 L CA -0.637 54.099 54.840 -0.173 0.000 0.829 110 L CB 1.238 43.185 42.059 -0.185 0.000 1.211 110 L HN 0.393 nan 8.230 nan 0.000 0.427 111 L N 5.796 126.922 121.223 -0.163 0.000 2.282 111 L HA 0.321 4.702 4.340 0.068 0.000 0.287 111 L C -0.122 176.644 176.870 -0.173 0.000 1.075 111 L CA -0.021 54.738 54.840 -0.135 0.000 0.839 111 L CB 1.130 43.125 42.059 -0.107 0.000 1.219 111 L HN 0.189 nan 8.230 nan 0.000 0.434 112 V N 4.350 124.179 119.914 -0.142 0.000 2.498 112 V HA 0.556 4.717 4.120 0.068 0.000 0.279 112 V C 0.507 176.533 176.094 -0.113 0.000 1.048 112 V CA -0.258 61.953 62.300 -0.148 0.000 0.967 112 V CB 1.200 32.960 31.823 -0.106 0.000 0.988 112 V HN 0.853 nan 8.190 nan 0.000 0.473 113 T N 3.280 117.746 114.554 -0.147 0.000 2.900 113 T HA 0.645 5.036 4.350 0.068 0.000 0.303 113 T C -0.540 174.176 174.700 0.026 0.000 1.142 113 T CA 0.014 62.076 62.100 -0.063 0.000 1.007 113 T CB 1.812 70.638 68.868 -0.070 0.000 1.156 113 T HN 0.994 nan 8.240 nan 0.000 0.490 114 Q N 3.274 123.127 119.800 0.088 0.000 2.278 114 Q HA 0.637 5.017 4.340 0.068 0.000 0.257 114 Q C -0.061 176.050 176.000 0.186 0.000 0.928 114 Q CA -0.699 55.171 55.803 0.112 0.000 0.932 114 Q CB 0.666 29.390 28.738 -0.024 0.000 1.221 114 Q HN 0.695 nan 8.270 nan 0.000 0.434 115 L N 2.626 124.002 121.223 0.255 0.000 2.667 115 L HA 0.313 4.694 4.340 0.068 0.000 0.278 115 L C 1.654 178.596 176.870 0.121 0.000 1.217 115 L CA 2.392 57.376 54.840 0.240 0.000 0.935 115 L CB -0.295 41.873 42.059 0.183 0.000 1.193 115 L HN 1.347 nan 8.230 nan 0.000 0.493 116 G N 2.636 111.510 108.800 0.122 0.000 2.148 116 G HA2 -0.263 3.738 3.960 0.068 0.000 0.254 116 G HA3 -0.263 3.738 3.960 0.068 0.000 0.254 116 G C 0.444 175.390 174.900 0.077 0.000 0.981 116 G CA 0.657 45.802 45.100 0.076 0.000 0.670 116 G HN 1.110 nan 8.290 nan 0.000 0.528 117 R N -1.261 119.304 120.500 0.109 0.000 2.638 117 R HA 0.618 4.999 4.340 0.068 0.000 0.269 117 R C -0.432 175.932 176.300 0.107 0.000 1.393 117 R CA 0.071 56.215 56.100 0.073 0.000 1.531 117 R CB -0.115 30.189 30.300 0.006 0.000 1.327 117 R HN 0.902 nan 8.270 nan 0.000 0.709 118 Y N 2.299 122.625 120.300 0.043 0.000 2.595 118 Y HA 0.429 5.013 4.550 0.057 0.000 0.347 118 Y C 0.833 176.749 175.900 0.026 0.000 1.025 118 Y CA 0.125 58.248 58.100 0.038 0.000 1.295 118 Y CB 0.956 39.454 38.460 0.063 0.000 1.147 118 Y HN 0.555 nan 8.280 nan 0.000 0.515 119 T N -0.904 113.481 114.554 -0.282 0.000 2.876 119 T HA 0.224 4.615 4.350 0.068 0.000 0.277 119 T C 1.378 175.953 174.700 -0.209 0.000 0.997 119 T CA -0.113 61.893 62.100 -0.157 0.000 0.966 119 T CB 0.941 69.748 68.868 -0.102 0.000 1.312 119 T HN 0.470 nan 8.240 nan 0.000 0.598 120 S N -0.494 115.146 115.700 -0.101 0.000 2.400 120 S HA -0.139 4.372 4.470 0.068 0.000 0.232 120 S C 2.491 177.033 174.600 -0.097 0.000 1.025 120 S CA 1.695 59.851 58.200 -0.074 0.000 0.993 120 S CB -1.560 61.619 63.200 -0.034 0.000 0.808 120 S HN 1.069 nan 8.310 nan 0.000 0.478 121 Q N 1.593 121.327 119.800 -0.110 0.000 2.123 121 Q HA -0.068 4.313 4.340 0.068 0.000 0.199 121 Q C 1.828 177.744 176.000 -0.140 0.000 0.966 121 Q CA 1.547 57.299 55.803 -0.086 0.000 0.845 121 Q CB -1.279 27.424 28.738 -0.057 0.000 0.907 121 Q HN 0.842 nan 8.270 nan 0.000 0.439 122 D N 0.074 120.294 120.400 -0.300 0.000 2.117 122 D HA -0.178 4.503 4.640 0.068 0.000 0.197 122 D C 2.045 178.132 176.300 -0.354 0.000 0.987 122 D CA 1.553 55.276 54.000 -0.462 0.000 0.829 122 D CB 0.035 40.181 40.800 -1.091 0.000 0.961 122 D HN 0.672 nan 8.370 nan 0.000 0.460 123 Q N 0.291 119.902 119.800 -0.316 0.000 2.084 123 Q HA -0.214 4.167 4.340 0.068 0.000 0.202 123 Q C 2.180 178.178 176.000 -0.003 0.000 0.978 123 Q CA 1.172 56.942 55.803 -0.056 0.000 0.844 123 Q CB -0.079 28.657 28.738 -0.003 0.000 0.898 123 Q HN 0.120 nan 8.270 nan 0.000 0.426 124 Q N 0.748 120.536 119.800 -0.020 0.000 2.050 124 Q HA -0.157 4.224 4.340 0.068 0.000 0.202 124 Q C 1.877 177.902 176.000 0.041 0.000 0.980 124 Q CA 1.968 57.783 55.803 0.021 0.000 0.840 124 Q CB -0.452 28.303 28.738 0.028 0.000 0.898 124 Q HN 0.357 nan 8.270 nan 0.000 0.424 125 A N 0.317 123.153 122.820 0.027 0.000 1.902 125 A HA -0.063 4.298 4.320 0.068 0.000 0.217 125 A C 2.308 179.930 177.584 0.063 0.000 1.181 125 A CA 2.041 54.110 52.037 0.052 0.000 0.623 125 A CB -1.234 17.783 19.000 0.029 0.000 0.818 125 A HN 0.549 nan 8.150 nan 0.000 0.443 126 A N -1.109 121.746 122.820 0.058 0.000 1.902 126 A HA -0.176 4.185 4.320 0.068 0.000 0.217 126 A C 2.152 179.780 177.584 0.074 0.000 1.181 126 A CA 2.095 54.179 52.037 0.079 0.000 0.623 126 A CB -0.500 18.573 19.000 0.122 0.000 0.818 126 A HN 0.519 nan 8.150 nan 0.000 0.443 127 Q N -0.223 119.616 119.800 0.066 0.000 2.084 127 Q HA -0.135 4.246 4.340 0.068 0.000 0.202 127 Q C 2.106 178.139 176.000 0.056 0.000 0.978 127 Q CA 1.578 57.416 55.803 0.058 0.000 0.844 127 Q CB -0.235 28.533 28.738 0.050 0.000 0.898 127 Q HN 0.488 nan 8.270 nan 0.000 0.426 128 R N -0.489 120.046 120.500 0.059 0.000 2.120 128 R HA -0.036 4.345 4.340 0.068 0.000 0.234 128 R C 2.240 178.576 176.300 0.059 0.000 1.123 128 R CA 1.091 57.217 56.100 0.043 0.000 0.975 128 R CB -1.047 29.286 30.300 0.054 0.000 0.866 128 R HN 0.252 nan 8.270 nan 0.000 0.446 129 V N 1.734 121.719 119.914 0.119 0.000 2.287 129 V HA -0.264 3.897 4.120 0.068 0.000 0.248 129 V C 2.315 178.538 176.094 0.215 0.000 1.053 129 V CA 1.793 64.228 62.300 0.224 0.000 1.027 129 V CB -0.391 31.528 31.823 0.160 0.000 0.646 129 V HN 0.324 nan 8.190 nan 0.000 0.447 130 K N -0.229 120.243 120.400 0.122 0.000 2.097 130 K HA -0.181 4.180 4.320 0.068 0.000 0.205 130 K C 2.116 178.767 176.600 0.085 0.000 1.050 130 K CA 1.586 57.937 56.287 0.107 0.000 0.938 130 K CB -0.176 32.369 32.500 0.075 0.000 0.718 130 K HN 0.585 nan 8.250 nan 0.000 0.442 131 E N 0.540 120.763 120.200 0.038 0.000 2.152 131 E HA -0.092 4.299 4.350 0.068 0.000 0.192 131 E C 1.955 178.510 176.600 -0.074 0.000 0.983 131 E CA 0.783 57.177 56.400 -0.010 0.000 0.818 131 E CB 0.039 29.726 29.700 -0.023 0.000 0.758 131 E HN 0.263 nan 8.360 nan 0.000 0.467 132 I N -0.539 119.944 120.570 -0.144 0.000 2.400 132 I HA -0.125 4.085 4.170 0.068 0.000 0.248 132 I C 1.270 177.144 176.117 -0.405 0.000 1.109 132 I CA 0.822 61.883 61.300 -0.398 0.000 1.425 132 I CB 0.193 37.772 38.000 -0.702 0.000 1.094 132 I HN 0.024 nan 8.210 nan 0.000 0.425 133 F N 0.501 120.515 119.950 0.107 0.000 2.720 133 F HA 0.445 5.015 4.527 0.070 0.000 0.301 133 F C 1.085 177.064 175.800 0.297 0.000 1.103 133 F CA 0.206 58.338 58.000 0.221 0.000 1.291 133 F CB 0.244 39.309 39.000 0.108 0.000 1.086 133 F HN 0.030 nan 8.300 nan 0.000 0.592 134 G N 0.566 109.549 108.800 0.306 0.000 2.539 134 G HA2 -0.159 3.842 3.960 0.068 0.000 0.686 134 G HA3 -0.159 3.842 3.960 0.068 0.000 0.686 134 G C 0.082 175.111 174.900 0.216 0.000 1.258 134 G CA -0.456 44.802 45.100 0.263 0.000 0.846 134 G HN -0.008 nan 8.290 nan 0.000 0.647 135 E N -0.297 119.998 120.200 0.159 0.000 2.219 135 E HA -0.086 4.305 4.350 0.068 0.000 0.198 135 E C 1.670 178.347 176.600 0.128 0.000 0.998 135 E CA 2.184 58.655 56.400 0.118 0.000 0.818 135 E CB 0.079 29.833 29.700 0.091 0.000 0.741 135 E HN 0.456 nan 8.360 nan 0.000 0.477 136 D N -1.185 119.335 120.400 0.199 0.000 2.339 136 D HA 0.159 4.839 4.640 0.068 0.000 0.217 136 D C 1.311 177.690 176.300 0.132 0.000 1.050 136 D CA 0.707 54.834 54.000 0.211 0.000 0.856 136 D CB 0.102 41.081 40.800 0.298 0.000 0.922 136 D HN 0.250 nan 8.370 nan 0.000 0.518 137 A N 0.936 123.744 122.820 -0.021 0.000 1.978 137 A HA -0.196 4.165 4.320 0.068 0.000 0.220 137 A C 2.042 179.467 177.584 -0.264 0.000 1.170 137 A CA 1.069 52.843 52.037 -0.438 0.000 0.636 137 A CB -0.346 18.522 19.000 -0.219 0.000 0.810 137 A HN 0.116 nan 8.150 nan 0.000 0.448 138 M N -0.565 118.978 119.600 -0.094 0.000 2.279 138 M HA -0.108 4.412 4.480 0.068 0.000 0.264 138 M C 2.113 178.380 176.300 -0.055 0.000 1.062 138 M CA 1.264 56.524 55.300 -0.066 0.000 1.099 138 M CB -1.715 30.872 32.600 -0.023 0.000 1.394 138 M HN 0.488 nan 8.290 nan 0.000 0.426 139 G N -1.689 107.100 108.800 -0.018 0.000 2.679 139 G HA2 -0.145 3.856 3.960 0.068 0.000 0.212 139 G HA3 -0.145 3.856 3.960 0.068 0.000 0.212 139 G C 1.146 176.011 174.900 -0.058 0.000 1.137 139 G CA 0.312 45.410 45.100 -0.004 0.000 0.787 139 G HN 0.557 nan 8.290 nan 0.000 0.534 140 H N -0.239 118.747 119.070 -0.139 0.000 2.567 140 H HA 0.179 4.774 4.556 0.065 0.000 0.267 140 H C -0.162 175.062 175.328 -0.172 0.000 1.148 140 H CA -0.034 55.933 56.048 -0.135 0.000 1.031 140 H CB 0.832 30.502 29.762 -0.154 0.000 1.691 140 H HN 0.108 nan 8.280 nan 0.000 0.588 141 T N 1.700 116.202 114.554 -0.087 0.000 2.859 141 T HA 0.470 4.861 4.350 0.068 0.000 0.281 141 T C 0.396 175.036 174.700 -0.100 0.000 1.005 141 T CA -0.367 61.666 62.100 -0.113 0.000 1.025 141 T CB 1.868 70.663 68.868 -0.122 0.000 0.977 141 T HN 0.114 nan 8.240 nan 0.000 0.458 142 I N 2.208 122.710 120.570 -0.113 0.000 2.474 142 I HA 0.380 4.591 4.170 0.068 0.000 0.294 142 I C -0.426 175.603 176.117 -0.147 0.000 1.005 142 I CA -1.183 60.050 61.300 -0.111 0.000 1.113 142 I CB 2.077 40.011 38.000 -0.109 0.000 1.289 142 I HN 0.269 nan 8.210 nan 0.000 0.436 143 V N 6.644 126.468 119.914 -0.149 0.000 2.408 143 V HA 0.201 4.362 4.120 0.068 0.000 0.267 143 V C -0.144 175.768 176.094 -0.303 0.000 1.047 143 V CA -0.412 61.730 62.300 -0.263 0.000 0.937 143 V CB 1.193 32.835 31.823 -0.302 0.000 0.999 143 V HN 0.373 nan 8.190 nan 0.000 0.472 144 L N 6.556 127.562 121.223 -0.361 0.000 2.272 144 L HA 0.593 4.974 4.340 0.068 0.000 0.289 144 L C -0.778 175.890 176.870 -0.337 0.000 1.032 144 L CA 0.173 54.825 54.840 -0.313 0.000 0.810 144 L CB 0.830 42.668 42.059 -0.368 0.000 1.205 144 L HN 0.444 nan 8.230 nan 0.000 0.422 145 F N 3.275 123.195 119.950 -0.050 0.000 2.404 145 F HA 0.485 5.057 4.527 0.075 0.000 0.354 145 F C 0.935 176.782 175.800 0.079 0.000 1.122 145 F CA -0.375 57.640 58.000 0.025 0.000 1.080 145 F CB 1.464 40.482 39.000 0.030 0.000 1.131 145 F HN 0.576 nan 8.300 nan 0.000 0.471 146 T N -1.289 113.426 114.554 0.269 0.000 2.912 146 T HA 0.366 4.756 4.350 0.068 0.000 0.280 146 T C -0.347 174.586 174.700 0.389 0.000 0.989 146 T CA -0.536 61.742 62.100 0.297 0.000 0.995 146 T CB 0.729 69.768 68.868 0.284 0.000 1.077 146 T HN 0.720 nan 8.240 nan 0.000 0.531 147 H N -1.505 117.644 119.070 0.133 0.000 2.886 147 H HA -0.118 4.468 4.556 0.051 0.000 0.294 147 H C 1.242 176.626 175.328 0.094 0.000 1.246 147 H CA 0.766 56.873 56.048 0.099 0.000 1.142 147 H CB -1.625 28.188 29.762 0.086 0.000 1.358 147 H HN 0.801 nan 8.280 nan 0.000 0.406 148 K N 1.373 121.875 120.400 0.170 0.000 2.173 148 K HA -0.250 4.111 4.320 0.068 0.000 0.207 148 K C 1.995 178.643 176.600 0.080 0.000 1.046 148 K CA 1.902 58.262 56.287 0.122 0.000 0.929 148 K CB 0.077 32.646 32.500 0.116 0.000 0.720 148 K HN 0.668 nan 8.250 nan 0.000 0.453 149 E N 0.555 120.796 120.200 0.067 0.000 2.267 149 E HA -0.223 4.168 4.350 0.068 0.000 0.197 149 E C 0.746 177.380 176.600 0.057 0.000 0.998 149 E CA 1.456 57.883 56.400 0.046 0.000 0.830 149 E CB -0.294 29.423 29.700 0.027 0.000 0.751 149 E HN 0.385 nan 8.360 nan 0.000 0.491 150 D N 0.507 120.959 120.400 0.086 0.000 2.348 150 D HA -0.044 4.637 4.640 0.068 0.000 0.216 150 D C 1.608 177.933 176.300 0.042 0.000 0.970 150 D CA 0.289 54.333 54.000 0.073 0.000 0.889 150 D CB 0.012 40.870 40.800 0.097 0.000 0.912 150 D HN 0.152 nan 8.370 nan 0.000 0.524 151 L N 0.830 122.073 121.223 0.034 0.000 2.217 151 L HA -0.009 4.372 4.340 0.068 0.000 0.211 151 L C 0.317 177.192 176.870 0.009 0.000 1.107 151 L CA 0.667 55.514 54.840 0.010 0.000 0.783 151 L CB -0.995 41.063 42.059 -0.001 0.000 0.919 151 L HN 0.062 nan 8.230 nan 0.000 0.442 152 N N 0.245 118.955 118.700 0.016 0.000 2.738 152 N HA -0.226 4.555 4.740 0.068 0.000 0.249 152 N C 1.179 176.692 175.510 0.006 0.000 1.047 152 N CA 0.965 54.022 53.050 0.011 0.000 0.707 152 N CB -1.676 36.817 38.487 0.010 0.000 0.937 152 N HN 0.517 nan 8.380 nan 0.000 0.545 153 G N -2.216 106.588 108.800 0.006 0.000 2.205 153 G HA2 -0.224 3.777 3.960 0.068 0.000 0.261 153 G HA3 -0.224 3.777 3.960 0.068 0.000 0.261 153 G C 0.583 175.482 174.900 -0.002 0.000 0.980 153 G CA 0.763 45.865 45.100 0.003 0.000 0.632 153 G HN 1.011 nan 8.290 nan 0.000 0.533 154 G N 0.477 109.274 108.800 -0.005 0.000 2.491 154 G HA2 0.526 4.527 3.960 0.068 0.000 0.238 154 G HA3 0.526 4.527 3.960 0.068 0.000 0.238 154 G C 0.665 175.553 174.900 -0.019 0.000 1.277 154 G CA 1.130 46.221 45.100 -0.014 0.000 0.851 154 G HN 1.718 nan 8.290 nan 0.000 0.573 155 S N 1.495 117.179 115.700 -0.025 0.000 2.565 155 S HA 0.117 4.627 4.470 0.068 0.000 0.276 155 S C 1.363 175.925 174.600 -0.063 0.000 1.326 155 S CA -0.729 57.451 58.200 -0.033 0.000 1.045 155 S CB 1.443 64.626 63.200 -0.028 0.000 0.918 155 S HN 0.509 nan 8.310 nan 0.000 0.505 156 L N 3.172 124.347 121.223 -0.079 0.000 2.131 156 L HA 0.028 4.409 4.340 0.068 0.000 0.210 156 L C 2.430 179.208 176.870 -0.154 0.000 1.092 156 L CA 1.756 56.504 54.840 -0.154 0.000 0.759 156 L CB -0.761 41.203 42.059 -0.158 0.000 0.903 156 L HN 0.990 nan 8.230 nan 0.000 0.435 157 M N -1.245 118.299 119.600 -0.093 0.000 2.117 157 M HA -0.218 4.303 4.480 0.068 0.000 0.262 157 M C 1.701 177.958 176.300 -0.072 0.000 1.065 157 M CA 1.736 56.990 55.300 -0.076 0.000 1.114 157 M CB -0.194 32.378 32.600 -0.046 0.000 1.361 157 M HN 0.211 nan 8.290 nan 0.000 0.408 158 D N -0.662 119.700 120.400 -0.063 0.000 2.104 158 D HA -0.225 4.456 4.640 0.068 0.000 0.194 158 D C 1.652 177.912 176.300 -0.067 0.000 0.994 158 D CA 1.441 55.409 54.000 -0.054 0.000 0.830 158 D CB -0.493 40.282 40.800 -0.042 0.000 0.959 158 D HN 0.442 nan 8.370 nan 0.000 0.452 159 Y N 0.622 120.865 120.300 -0.095 0.000 2.128 159 Y HA -0.229 4.362 4.550 0.068 0.000 0.284 159 Y C 2.273 178.101 175.900 -0.121 0.000 1.154 159 Y CA 1.446 59.478 58.100 -0.113 0.000 1.149 159 Y CB -0.139 38.224 38.460 -0.161 0.000 0.976 159 Y HN -0.114 nan 8.280 nan 0.000 0.505 160 M N -0.410 119.099 119.600 -0.151 0.000 2.108 160 M HA -0.218 4.303 4.480 0.068 0.000 0.261 160 M C 2.459 178.718 176.300 -0.069 0.000 1.066 160 M CA 2.362 57.591 55.300 -0.119 0.000 1.107 160 M CB -2.106 30.423 32.600 -0.118 0.000 1.356 160 M HN 0.686 nan 8.290 nan 0.000 0.406 161 H N -0.269 118.766 119.070 -0.059 0.000 2.353 161 H HA -0.147 4.450 4.556 0.068 0.000 0.300 161 H C 1.803 177.112 175.328 -0.033 0.000 1.090 161 H CA 2.072 58.096 56.048 -0.039 0.000 1.327 161 H CB -0.973 28.768 29.762 -0.034 0.000 1.383 161 H HN 0.363 nan 8.280 nan 0.000 0.508 162 D N 0.156 120.534 120.400 -0.037 0.000 2.178 162 D HA -0.035 4.646 4.640 0.068 0.000 0.202 162 D C 1.294 177.580 176.300 -0.022 0.000 0.974 162 D CA 1.026 55.009 54.000 -0.027 0.000 0.841 162 D CB -0.668 40.115 40.800 -0.029 0.000 0.953 162 D HN 0.510 nan 8.370 nan 0.000 0.478 163 S N -0.049 115.633 115.700 -0.030 0.000 2.549 163 S HA 0.220 4.731 4.470 0.068 0.000 0.286 163 S C 0.674 175.270 174.600 -0.008 0.000 1.314 163 S CA 0.549 58.738 58.200 -0.018 0.000 1.062 163 S CB 0.803 63.985 63.200 -0.029 0.000 0.865 163 S HN 0.310 nan 8.310 nan 0.000 0.498 164 D N 3.471 123.874 120.400 0.005 0.000 2.395 164 D HA 0.183 4.864 4.640 0.068 0.000 0.213 164 D C 0.386 176.698 176.300 0.019 0.000 1.110 164 D CA -0.363 53.643 54.000 0.009 0.000 0.835 164 D CB -0.131 40.676 40.800 0.012 0.000 0.965 164 D HN 0.569 nan 8.370 nan 0.000 0.505 165 N N 0.731 119.446 118.700 0.025 0.000 2.402 165 N HA 0.019 4.800 4.740 0.068 0.000 0.252 165 N C 1.277 176.802 175.510 0.025 0.000 1.118 165 N CA -0.036 53.041 53.050 0.045 0.000 0.945 165 N CB 1.228 39.759 38.487 0.074 0.000 1.147 165 N HN 0.116 nan 8.380 nan 0.000 0.495 166 K N 2.609 123.030 120.400 0.035 0.000 2.057 166 K HA -0.075 4.286 4.320 0.068 0.000 0.207 166 K C 1.944 178.558 176.600 0.023 0.000 1.049 166 K CA 1.339 57.640 56.287 0.024 0.000 0.931 166 K CB -0.679 31.839 32.500 0.030 0.000 0.714 166 K HN 0.713 nan 8.250 nan 0.000 0.440 167 A N 0.759 123.617 122.820 0.063 0.000 1.930 167 A HA -0.007 4.354 4.320 0.068 0.000 0.217 167 A C 2.203 179.751 177.584 -0.060 0.000 1.175 167 A CA 1.500 53.591 52.037 0.091 0.000 0.627 167 A CB -0.516 18.627 19.000 0.239 0.000 0.815 167 A HN 0.319 nan 8.150 nan 0.000 0.443 168 L N -0.080 121.011 121.223 -0.220 0.000 2.017 168 L HA -0.116 4.265 4.340 0.068 0.000 0.208 168 L C 2.550 179.270 176.870 -0.251 0.000 1.073 168 L CA 2.633 57.132 54.840 -0.570 0.000 0.745 168 L CB -0.882 40.926 42.059 -0.419 0.000 0.894 168 L HN 0.342 nan 8.230 nan 0.000 0.432 169 S N -0.689 114.942 115.700 -0.115 0.000 2.365 169 S HA -0.277 4.234 4.470 0.068 0.000 0.225 169 S C 2.102 176.670 174.600 -0.053 0.000 1.039 169 S CA 1.894 60.058 58.200 -0.061 0.000 1.033 169 S CB -0.271 62.910 63.200 -0.032 0.000 0.887 169 S HN 0.572 nan 8.310 nan 0.000 0.447 170 K N 0.165 120.538 120.400 -0.045 0.000 2.097 170 K HA -0.064 4.297 4.320 0.068 0.000 0.206 170 K C 2.127 178.707 176.600 -0.033 0.000 1.049 170 K CA 1.357 57.630 56.287 -0.023 0.000 0.933 170 K CB -0.378 32.123 32.500 0.001 0.000 0.717 170 K HN 0.355 nan 8.250 nan 0.000 0.442 171 L N 0.916 122.097 121.223 -0.070 0.000 2.017 171 L HA -0.156 4.225 4.340 0.068 0.000 0.208 171 L C 2.018 178.847 176.870 -0.069 0.000 1.073 171 L CA 1.437 56.233 54.840 -0.072 0.000 0.745 171 L CB -0.311 41.669 42.059 -0.132 0.000 0.894 171 L HN -0.123 nan 8.230 nan 0.000 0.432 172 V N 0.303 120.171 119.914 -0.076 0.000 2.332 172 V HA -0.319 3.842 4.120 0.068 0.000 0.248 172 V C 2.823 178.903 176.094 -0.022 0.000 1.055 172 V CA 1.695 63.977 62.300 -0.030 0.000 1.038 172 V CB -1.404 30.426 31.823 0.011 0.000 0.651 172 V HN 0.637 nan 8.190 nan 0.000 0.450 173 A N 0.035 122.841 122.820 -0.024 0.000 1.877 173 A HA -0.122 4.239 4.320 0.068 0.000 0.216 173 A C 2.426 180.000 177.584 -0.015 0.000 1.186 173 A CA 2.040 54.067 52.037 -0.016 0.000 0.620 173 A CB -0.832 18.160 19.000 -0.013 0.000 0.822 173 A HN 0.591 nan 8.150 nan 0.000 0.443 174 A N -1.437 121.373 122.820 -0.016 0.000 2.019 174 A HA -0.140 4.221 4.320 0.068 0.000 0.219 174 A C 1.795 179.366 177.584 -0.020 0.000 1.164 174 A CA 1.565 53.595 52.037 -0.011 0.000 0.644 174 A CB -0.967 18.030 19.000 -0.005 0.000 0.805 174 A HN 0.604 nan 8.150 nan 0.000 0.449 175 C N -0.558 118.724 119.300 -0.030 0.000 2.525 175 C HA 0.491 4.992 4.460 0.068 0.000 0.313 175 C C 1.806 176.775 174.990 -0.036 0.000 1.311 175 C CA -0.180 58.813 59.018 -0.041 0.000 1.725 175 C CB -1.435 26.273 27.740 -0.053 0.000 1.926 175 C HN 1.008 nan 8.230 nan 0.000 0.595 176 G N 0.806 109.590 108.800 -0.027 0.000 2.203 176 G HA2 -0.037 3.964 3.960 0.068 0.000 0.263 176 G HA3 -0.037 3.964 3.960 0.068 0.000 0.263 176 G C 1.000 175.888 174.900 -0.019 0.000 1.012 176 G CA 0.586 45.671 45.100 -0.024 0.000 0.749 176 G HN 1.546 nan 8.290 nan 0.000 0.512 177 G N -1.436 107.356 108.800 -0.013 0.000 2.162 177 G HA2 -0.310 3.691 3.960 0.068 0.000 0.260 177 G HA3 -0.310 3.691 3.960 0.068 0.000 0.260 177 G C 0.426 175.328 174.900 0.004 0.000 0.976 177 G CA 0.838 45.937 45.100 -0.002 0.000 0.655 177 G HN 1.081 nan 8.290 nan 0.000 0.533 178 R N 0.574 121.069 120.500 -0.009 0.000 2.291 178 R HA 0.521 4.902 4.340 0.068 0.000 0.333 178 R C 0.750 177.055 176.300 0.007 0.000 1.082 178 R CA 0.436 56.529 56.100 -0.012 0.000 0.948 178 R CB 0.060 30.337 30.300 -0.038 0.000 1.009 178 R HN 0.684 nan 8.270 nan 0.000 0.460 179 I N -1.586 119.011 120.570 0.044 0.000 2.865 179 I HA 0.665 4.875 4.170 0.068 0.000 0.302 179 I C -0.916 175.263 176.117 0.103 0.000 1.140 179 I CA -1.036 60.340 61.300 0.126 0.000 1.021 179 I CB 2.383 40.541 38.000 0.264 0.000 1.233 179 I HN 0.490 nan 8.210 nan 0.000 0.427 180 C N 3.902 123.287 119.300 0.142 0.000 3.170 180 C HA 0.913 5.414 4.460 0.068 0.000 0.319 180 C C -0.515 174.583 174.990 0.180 0.000 1.260 180 C CA 0.077 59.154 59.018 0.099 0.000 1.374 180 C CB 1.422 29.154 27.740 -0.014 0.000 1.739 180 C HN 1.156 nan 8.230 nan 0.000 0.479 181 A N 3.336 126.277 122.820 0.201 0.000 2.350 181 A HA 0.932 5.292 4.320 0.068 0.000 0.324 181 A C -1.443 176.394 177.584 0.421 0.000 1.118 181 A CA -0.223 51.972 52.037 0.264 0.000 0.783 181 A CB 0.741 19.848 19.000 0.178 0.000 1.236 181 A HN 0.679 nan 8.150 nan 0.000 0.457 182 F N 0.004 119.999 119.950 0.076 0.000 2.551 182 F HA 0.571 5.097 4.527 -0.002 0.000 0.316 182 F C 0.572 176.387 175.800 0.024 0.000 1.089 182 F CA -1.016 57.003 58.000 0.032 0.000 0.915 182 F CB 1.857 40.867 39.000 0.018 0.000 1.186 182 F HN 0.748 nan 8.300 nan 0.000 0.456 183 N N 1.785 120.523 118.700 0.063 0.000 2.501 183 N HA 0.243 5.024 4.740 0.068 0.000 0.245 183 N C 0.317 175.784 175.510 -0.072 0.000 0.974 183 N CA -0.525 52.517 53.050 -0.012 0.000 0.941 183 N CB 0.176 38.641 38.487 -0.036 0.000 1.122 183 N HN 0.534 nan 8.380 nan 0.000 0.507 184 N N 0.615 119.292 118.700 -0.040 0.000 2.459 184 N HA -0.091 4.690 4.740 0.068 0.000 0.181 184 N C 2.199 177.673 175.510 -0.060 0.000 1.046 184 N CA 1.077 54.109 53.050 -0.030 0.000 0.904 184 N CB 0.210 38.716 38.487 0.032 0.000 0.964 184 N HN 0.807 nan 8.380 nan 0.000 0.444 185 R N 0.807 121.262 120.500 -0.075 0.000 2.297 185 R HA 0.441 4.822 4.340 0.068 0.000 0.197 185 R C 0.992 177.256 176.300 -0.060 0.000 0.943 185 R CA 0.612 56.676 56.100 -0.059 0.000 1.038 185 R CB -0.857 29.409 30.300 -0.057 0.000 0.957 185 R HN 0.250 nan 8.270 nan 0.000 0.484 186 A N 0.441 123.212 122.820 -0.082 0.000 2.483 186 A HA 0.521 4.882 4.320 0.068 0.000 0.238 186 A C 0.560 178.099 177.584 -0.075 0.000 1.070 186 A CA 0.548 52.535 52.037 -0.083 0.000 0.770 186 A CB -0.111 18.818 19.000 -0.118 0.000 1.008 186 A HN 0.907 nan 8.150 nan 0.000 0.497 187 E N -0.028 120.140 120.200 -0.053 0.000 2.410 187 E HA 0.667 5.058 4.350 0.068 0.000 0.269 187 E C 0.959 177.542 176.600 -0.028 0.000 0.937 187 E CA 0.027 56.404 56.400 -0.038 0.000 0.793 187 E CB 0.612 30.296 29.700 -0.026 0.000 1.314 187 E HN 2.596 nan 8.360 nan 0.000 0.447 188 G N 0.529 109.319 108.800 -0.016 0.000 2.634 188 G HA2 -0.377 3.624 3.960 0.068 0.000 0.318 188 G HA3 -0.377 3.624 3.960 0.068 0.000 0.318 188 G C 1.832 176.732 174.900 0.001 0.000 1.207 188 G CA 2.341 47.438 45.100 -0.005 0.000 0.987 188 G HN 1.765 nan 8.290 nan 0.000 0.547 189 S N 0.877 116.577 115.700 -0.001 0.000 2.355 189 S HA -0.133 4.378 4.470 0.068 0.000 0.222 189 S C 2.704 177.305 174.600 0.002 0.000 1.031 189 S CA 2.252 60.456 58.200 0.006 0.000 0.993 189 S CB -0.982 62.220 63.200 0.003 0.000 0.859 189 S HN 1.804 nan 8.310 nan 0.000 0.453 190 N N 0.530 119.221 118.700 -0.015 0.000 2.223 190 N HA -0.138 4.642 4.740 0.068 0.000 0.185 190 N C 1.888 177.359 175.510 -0.065 0.000 1.016 190 N CA 1.571 54.602 53.050 -0.031 0.000 0.863 190 N CB -0.954 37.511 38.487 -0.036 0.000 0.983 190 N HN 0.759 nan 8.380 nan 0.000 0.429 191 Q N -0.071 119.686 119.800 -0.072 0.000 2.020 191 Q HA -0.180 4.201 4.340 0.068 0.000 0.202 191 Q C 1.016 176.971 176.000 -0.077 0.000 0.982 191 Q CA 1.742 57.473 55.803 -0.120 0.000 0.838 191 Q CB -0.139 28.547 28.738 -0.088 0.000 0.899 191 Q HN 0.586 nan 8.270 nan 0.000 0.423 192 D N 0.603 121.019 120.400 0.028 0.000 2.123 192 D HA -0.165 4.516 4.640 0.068 0.000 0.196 192 D C 1.477 177.868 176.300 0.152 0.000 0.992 192 D CA 1.256 55.352 54.000 0.159 0.000 0.833 192 D CB -0.264 40.631 40.800 0.158 0.000 0.954 192 D HN 0.319 nan 8.370 nan 0.000 0.455 193 D N 0.539 120.977 120.400 0.064 0.000 2.084 193 D HA -0.161 4.520 4.640 0.068 0.000 0.194 193 D C 2.263 178.576 176.300 0.021 0.000 0.990 193 D CA 1.067 55.100 54.000 0.055 0.000 0.826 193 D CB -0.427 40.389 40.800 0.028 0.000 0.971 193 D HN 0.512 nan 8.370 nan 0.000 0.453 194 Q N 0.713 120.478 119.800 -0.058 0.000 2.124 194 Q HA -0.088 4.293 4.340 0.068 0.000 0.202 194 Q C 2.135 178.120 176.000 -0.024 0.000 0.977 194 Q CA 1.237 56.999 55.803 -0.069 0.000 0.850 194 Q CB -0.424 28.161 28.738 -0.255 0.000 0.901 194 Q HN 0.102 nan 8.270 nan 0.000 0.429 195 V N 1.761 121.562 119.914 -0.189 0.000 2.343 195 V HA -0.264 3.897 4.120 0.068 0.000 0.247 195 V C 2.527 178.393 176.094 -0.379 0.000 1.051 195 V CA 2.198 64.335 62.300 -0.272 0.000 1.036 195 V CB -0.763 30.762 31.823 -0.497 0.000 0.654 195 V HN 0.428 nan 8.190 nan 0.000 0.451 196 K N 0.151 120.445 120.400 -0.176 0.000 2.063 196 K HA -0.279 4.082 4.320 0.068 0.000 0.208 196 K C 2.249 178.874 176.600 0.042 0.000 1.048 196 K CA 2.110 58.447 56.287 0.084 0.000 0.928 196 K CB -0.166 32.535 32.500 0.336 0.000 0.713 196 K HN 0.594 nan 8.250 nan 0.000 0.442 197 E N 0.399 120.628 120.200 0.049 0.000 2.058 197 E HA -0.224 4.167 4.350 0.068 0.000 0.194 197 E C 2.095 178.717 176.600 0.035 0.000 0.997 197 E CA 1.169 57.605 56.400 0.059 0.000 0.801 197 E CB -0.083 29.667 29.700 0.083 0.000 0.746 197 E HN 0.271 nan 8.360 nan 0.000 0.450 198 L N 0.548 121.796 121.223 0.042 0.000 2.046 198 L HA -0.172 4.209 4.340 0.068 0.000 0.208 198 L C 2.244 179.064 176.870 -0.084 0.000 1.077 198 L CA 1.647 56.473 54.840 -0.022 0.000 0.747 198 L CB -0.358 41.692 42.059 -0.016 0.000 0.896 198 L HN 0.219 nan 8.230 nan 0.000 0.432 199 M N -0.711 118.794 119.600 -0.158 0.000 2.159 199 M HA -0.183 4.338 4.480 0.068 0.000 0.263 199 M C 1.891 178.177 176.300 -0.023 0.000 1.063 199 M CA 1.369 56.577 55.300 -0.155 0.000 1.110 199 M CB -1.341 31.060 32.600 -0.333 0.000 1.374 199 M HN 0.281 nan 8.290 nan 0.000 0.411 200 D N -0.224 120.185 120.400 0.015 0.000 2.117 200 D HA -0.153 4.528 4.640 0.068 0.000 0.197 200 D C 2.170 178.476 176.300 0.010 0.000 0.987 200 D CA 0.989 55.011 54.000 0.036 0.000 0.829 200 D CB -0.537 40.293 40.800 0.050 0.000 0.961 200 D HN 0.379 nan 8.370 nan 0.000 0.460 201 C N 0.382 119.679 119.300 -0.006 0.000 2.413 201 C HA -0.106 4.394 4.460 0.068 0.000 0.276 201 C C 2.803 177.776 174.990 -0.027 0.000 1.236 201 C CA 0.300 59.307 59.018 -0.018 0.000 1.735 201 C CB -1.171 26.551 27.740 -0.030 0.000 2.031 201 C HN 0.265 nan 8.230 nan 0.000 0.474 202 I N 0.642 121.191 120.570 -0.035 0.000 2.226 202 I HA -0.157 4.053 4.170 0.068 0.000 0.245 202 I C 2.570 178.678 176.117 -0.015 0.000 1.100 202 I CA 1.524 62.805 61.300 -0.031 0.000 1.374 202 I CB -0.603 37.373 38.000 -0.041 0.000 1.057 202 I HN 0.417 nan 8.210 nan 0.000 0.413 203 E N 0.766 120.963 120.200 -0.004 0.000 2.110 203 E HA -0.224 4.167 4.350 0.068 0.000 0.193 203 E C 1.629 178.230 176.600 0.000 0.000 0.988 203 E CA 1.249 57.653 56.400 0.006 0.000 0.804 203 E CB -0.308 29.408 29.700 0.027 0.000 0.745 203 E HN 0.529 nan 8.360 nan 0.000 0.458 204 D N 0.914 121.312 120.400 -0.004 0.000 2.117 204 D HA -0.125 4.556 4.640 0.068 0.000 0.198 204 D C 2.080 178.366 176.300 -0.025 0.000 0.982 204 D CA 0.453 54.447 54.000 -0.010 0.000 0.828 204 D CB -0.323 40.471 40.800 -0.010 0.000 0.967 204 D HN 0.084 nan 8.370 nan 0.000 0.464 205 L N 0.657 121.858 121.223 -0.037 0.000 2.017 205 L HA -0.106 4.275 4.340 0.068 0.000 0.208 205 L C 2.098 178.930 176.870 -0.064 0.000 1.073 205 L CA 1.473 56.272 54.840 -0.068 0.000 0.745 205 L CB -0.614 41.396 42.059 -0.082 0.000 0.894 205 L HN 0.008 nan 8.230 nan 0.000 0.432 206 L N -1.131 120.079 121.223 -0.021 0.000 2.141 206 L HA -0.196 4.185 4.340 0.068 0.000 0.209 206 L C 2.603 179.477 176.870 0.006 0.000 1.094 206 L CA 1.297 56.145 54.840 0.013 0.000 0.763 206 L CB -0.613 41.466 42.059 0.034 0.000 0.908 206 L HN 0.453 nan 8.230 nan 0.000 0.437 207 M N 0.351 119.949 119.600 -0.003 0.000 2.086 207 M HA -0.228 4.293 4.480 0.068 0.000 0.261 207 M C 1.967 178.261 176.300 -0.010 0.000 1.067 207 M CA 1.943 57.242 55.300 -0.002 0.000 1.116 207 M CB -0.450 32.149 32.600 -0.001 0.000 1.348 207 M HN 0.275 nan 8.290 nan 0.000 0.407 208 E N 0.002 120.187 120.200 -0.024 0.000 2.110 208 E HA -0.173 4.218 4.350 0.068 0.000 0.193 208 E C 1.280 177.861 176.600 -0.032 0.000 0.988 208 E CA 0.885 57.266 56.400 -0.032 0.000 0.804 208 E CB -0.035 29.636 29.700 -0.048 0.000 0.745 208 E HN 0.383 nan 8.360 nan 0.000 0.458 209 K N 0.828 121.204 120.400 -0.040 0.000 2.476 209 K HA 0.024 4.384 4.320 0.068 0.000 0.196 209 K C 0.218 176.830 176.600 0.021 0.000 1.025 209 K CA -0.049 56.228 56.287 -0.018 0.000 1.138 209 K CB -0.087 32.385 32.500 -0.047 0.000 0.860 209 K HN 0.043 nan 8.250 nan 0.000 0.515 210 N N 0.633 119.341 118.700 0.013 0.000 2.714 210 N HA -0.221 4.560 4.740 0.068 0.000 0.250 210 N C 0.602 176.131 175.510 0.032 0.000 1.117 210 N CA 1.378 54.438 53.050 0.017 0.000 0.719 210 N CB -1.298 37.196 38.487 0.011 0.000 1.081 210 N HN 0.510 nan 8.380 nan 0.000 0.557 211 G N -1.665 107.164 108.800 0.049 0.000 2.184 211 G HA2 -0.314 3.687 3.960 0.068 0.000 0.264 211 G HA3 -0.314 3.687 3.960 0.068 0.000 0.264 211 G C -0.245 174.737 174.900 0.137 0.000 0.975 211 G CA 0.364 45.512 45.100 0.080 0.000 0.642 211 G HN 0.606 nan 8.290 nan 0.000 0.536 212 D N 1.054 121.513 120.400 0.099 0.000 2.414 212 D HA 0.424 5.105 4.640 0.068 0.000 0.242 212 D C 1.119 177.505 176.300 0.142 0.000 1.129 212 D CA 0.454 54.472 54.000 0.031 0.000 0.885 212 D CB 0.496 41.271 40.800 -0.042 0.000 1.198 212 D HN 0.760 nan 8.370 nan 0.000 0.437 213 H N -0.671 118.401 119.070 0.004 0.000 2.546 213 H HA 0.252 4.848 4.556 0.067 0.000 0.365 213 H C -0.380 174.725 175.328 -0.372 0.000 1.220 213 H CA -0.851 55.041 56.048 -0.259 0.000 1.386 213 H CB 0.176 29.528 29.762 -0.684 0.000 1.510 213 H HN 0.325 nan 8.280 nan 0.000 0.591 214 Y N 0.709 120.583 120.300 -0.711 0.000 2.480 214 Y HA 0.312 4.905 4.550 0.073 0.000 0.338 214 Y C 0.333 176.066 175.900 -0.279 0.000 1.220 214 Y CA 0.737 58.394 58.100 -0.737 0.000 1.430 214 Y CB 0.746 38.776 38.460 -0.718 0.000 1.311 214 Y HN 0.972 nan 8.280 nan 0.000 0.575 215 T N 4.657 118.676 114.554 -0.892 0.000 2.843 215 T HA 0.629 5.020 4.350 0.068 0.000 0.302 215 T C -1.494 172.867 174.700 -0.566 0.000 1.232 215 T CA -0.617 61.172 62.100 -0.519 0.000 1.009 215 T CB 0.845 69.588 68.868 -0.208 0.000 1.254 215 T HN 0.966 nan 8.240 nan 0.000 0.504 216 N N -0.356 118.311 118.700 -0.055 0.000 3.277 216 N HA 0.413 5.194 4.740 0.068 0.000 0.278 216 N C 1.219 176.783 175.510 0.090 0.000 1.544 216 N CA -0.136 52.916 53.050 0.004 0.000 0.869 216 N CB -0.047 38.499 38.487 0.099 0.000 1.584 216 N HN 0.697 nan 8.380 nan 0.000 0.564 217 G N -0.281 108.550 108.800 0.052 0.000 2.440 217 G HA2 -0.219 3.782 3.960 0.068 0.000 0.218 217 G HA3 -0.219 3.782 3.960 0.068 0.000 0.218 217 G C 1.032 175.938 174.900 0.011 0.000 1.154 217 G CA 1.274 46.389 45.100 0.023 0.000 0.767 217 G HN 0.445 nan 8.290 nan 0.000 0.552 218 L N -0.771 120.438 121.223 -0.024 0.000 2.072 218 L HA 0.151 4.532 4.340 0.068 0.000 0.205 218 L C 2.587 179.429 176.870 -0.046 0.000 1.079 218 L CA 1.255 56.000 54.840 -0.159 0.000 0.752 218 L CB -0.690 41.060 42.059 -0.514 0.000 0.906 218 L HN 0.271 nan 8.230 nan 0.000 0.436 219 Y N -0.456 119.960 120.300 0.193 0.000 2.207 219 Y HA -0.237 4.352 4.550 0.065 0.000 0.287 219 Y C 2.837 178.774 175.900 0.062 0.000 1.156 219 Y CA 1.724 59.921 58.100 0.161 0.000 1.182 219 Y CB -0.938 37.589 38.460 0.111 0.000 0.979 219 Y HN 0.196 nan 8.280 nan 0.000 0.521 220 S N -0.140 115.671 115.700 0.184 0.000 2.368 220 S HA -0.148 4.363 4.470 0.068 0.000 0.224 220 S C 2.117 176.754 174.600 0.061 0.000 1.029 220 S CA 1.113 59.372 58.200 0.098 0.000 0.988 220 S CB -0.551 62.684 63.200 0.058 0.000 0.838 220 S HN 0.341 nan 8.310 nan 0.000 0.462 221 L N 0.928 122.172 121.223 0.034 0.000 2.046 221 L HA -0.114 4.266 4.340 0.068 0.000 0.208 221 L C 2.167 179.045 176.870 0.014 0.000 1.077 221 L CA 1.144 55.988 54.840 0.006 0.000 0.747 221 L CB -0.570 41.472 42.059 -0.029 0.000 0.896 221 L HN 0.301 nan 8.230 nan 0.000 0.432 222 I N -0.709 119.878 120.570 0.028 0.000 2.208 222 I HA -0.313 3.898 4.170 0.068 0.000 0.245 222 I C 2.648 178.797 176.117 0.053 0.000 1.097 222 I CA 1.033 62.357 61.300 0.041 0.000 1.363 222 I CB -0.178 37.869 38.000 0.078 0.000 1.051 222 I HN 0.288 nan 8.210 nan 0.000 0.413 223 Q N 0.714 120.557 119.800 0.072 0.000 2.170 223 Q HA -0.156 4.225 4.340 0.068 0.000 0.203 223 Q C 2.205 178.228 176.000 0.037 0.000 0.976 223 Q CA 1.431 57.269 55.803 0.058 0.000 0.858 223 Q CB -0.114 28.665 28.738 0.067 0.000 0.907 223 Q HN 0.243 nan 8.270 nan 0.000 0.433 224 R N -0.804 119.714 120.500 0.031 0.000 2.127 224 R HA -0.010 4.371 4.340 0.068 0.000 0.238 224 R C 1.663 177.972 176.300 0.016 0.000 1.134 224 R CA 1.280 57.392 56.100 0.020 0.000 0.975 224 R CB -0.529 29.779 30.300 0.013 0.000 0.865 224 R HN 0.099 nan 8.270 nan 0.000 0.447 225 S N 0.180 115.891 115.700 0.017 0.000 2.577 225 S HA 0.131 4.642 4.470 0.068 0.000 0.219 225 S C 0.509 175.119 174.600 0.016 0.000 0.962 225 S CA -0.117 58.091 58.200 0.013 0.000 0.921 225 S CB 0.558 63.763 63.200 0.008 0.000 0.789 225 S HN 0.135 nan 8.310 nan 0.000 0.497 226 K N 0.000 120.413 120.400 0.021 0.000 2.780 226 K HA 0.000 4.361 4.320 0.068 0.000 0.191 226 K CA 0.000 56.300 56.287 0.021 0.000 0.838 226 K CB 0.000 32.516 32.500 0.026 0.000 1.064 226 K HN 0.000 nan 8.250 nan 0.000 0.543