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 2brg_1_A DATA FIRST_RESID 7 DATA SEQUENCE EDWDLVQTLG EGAYGEVQLA VNRVTEEAVA VKIVDMKXXX XXXENIKKEI DATA SEQUENCE CINKMLNHEN VVKFYGHRRE GNIQYLFLEY CSGGELFDRI EPDIGMPEPD DATA SEQUENCE AQRFFHQLMA GVVYLHGIGI THRDIKPENL LLDERDNLKI SDFGLATVFR DATA SEQUENCE YNNRERLLNK MCGTLPYVAP ELLKRREFHA EPVDVWSCGI VLTAMLAGEL DATA SEQUENCE PWDQPSDSCQ EYSDWKEKKT YLNPWKKIDS APLALLHKIL VENPSARITI DATA SEQUENCE PDIKKDRWYN KPL 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 7 E HA 0.000 nan 4.350 nan 0.000 0.291 7 E C 0.000 176.235 176.600 -0.608 0.000 1.382 7 E CA 0.000 55.998 56.400 -0.671 0.000 0.976 7 E CB 0.000 29.422 29.700 -0.463 0.000 0.812 8 D N 0.735 120.863 120.400 -0.454 0.000 2.467 8 D HA 0.133 4.883 4.640 0.184 0.000 0.220 8 D C -0.571 175.587 176.300 -0.237 0.000 1.103 8 D CA -0.246 53.598 54.000 -0.259 0.000 0.886 8 D CB -0.008 40.708 40.800 -0.141 0.000 1.025 8 D HN 0.073 nan 8.370 nan 0.000 0.514 9 W N 2.423 123.703 121.300 -0.032 0.000 2.368 9 W HA 0.160 4.931 4.660 0.186 0.000 0.316 9 W C 0.500 177.027 176.519 0.013 0.000 1.375 9 W CA -0.627 56.721 57.345 0.004 0.000 1.261 9 W CB 0.530 30.031 29.460 0.068 0.000 1.298 9 W HN 0.119 nan 8.180 nan 0.000 0.539 10 D N 2.491 123.004 120.400 0.189 0.000 2.217 10 D HA 0.300 5.050 4.640 0.184 0.000 0.248 10 D C -0.168 176.205 176.300 0.121 0.000 1.008 10 D CA -0.648 53.423 54.000 0.118 0.000 0.914 10 D CB 1.515 42.350 40.800 0.058 0.000 1.182 10 D HN 0.098 nan 8.370 nan 0.000 0.451 11 L N 2.800 124.076 121.223 0.089 0.000 2.407 11 L HA 0.132 4.582 4.340 0.184 0.000 0.261 11 L C 1.453 178.346 176.870 0.039 0.000 1.108 11 L CA -0.204 54.679 54.840 0.072 0.000 0.995 11 L CB 0.452 42.557 42.059 0.077 0.000 1.349 11 L HN 0.258 nan 8.230 nan 0.000 0.423 12 V N 2.344 122.274 119.914 0.026 0.000 2.278 12 V HA -0.226 4.005 4.120 0.184 0.000 0.251 12 V C 1.007 177.104 176.094 0.004 0.000 1.062 12 V CA 1.836 64.142 62.300 0.010 0.000 1.038 12 V CB -0.460 31.359 31.823 -0.006 0.000 0.646 12 V HN 0.978 nan 8.190 nan 0.000 0.447 13 Q N -2.751 117.044 119.800 -0.007 0.000 2.503 13 Q HA 0.290 4.740 4.340 0.184 0.000 0.268 13 Q C -0.790 175.205 176.000 -0.008 0.000 0.982 13 Q CA -0.491 55.310 55.803 -0.003 0.000 0.907 13 Q CB 1.081 29.820 28.738 0.001 0.000 1.467 13 Q HN 0.007 nan 8.270 nan 0.000 0.394 14 T N 2.122 116.676 114.554 -0.001 0.000 2.933 14 T HA 0.068 4.528 4.350 0.184 0.000 0.306 14 T C 0.311 175.013 174.700 0.003 0.000 1.045 14 T CA 0.336 62.433 62.100 -0.004 0.000 1.143 14 T CB 0.188 69.055 68.868 -0.002 0.000 1.003 14 T HN 0.468 nan 8.240 nan 0.000 0.540 15 L N 3.624 124.849 121.223 0.003 0.000 2.701 15 L HA 0.483 4.933 4.340 0.184 0.000 0.238 15 L C 1.194 178.071 176.870 0.011 0.000 1.106 15 L CA 0.743 55.601 54.840 0.029 0.000 0.898 15 L CB -0.111 41.988 42.059 0.066 0.000 1.188 15 L HN 0.857 nan 8.230 nan 0.000 0.508 16 G N -1.476 107.317 108.800 -0.011 0.000 2.430 16 G HA2 0.453 4.523 3.960 0.184 0.000 0.300 16 G HA3 0.453 4.523 3.960 0.184 0.000 0.300 16 G C -1.513 173.369 174.900 -0.031 0.000 1.330 16 G CA -0.376 44.709 45.100 -0.024 0.000 0.813 16 G HN -0.111 nan 8.290 nan 0.000 0.487 17 E N -2.300 117.883 120.200 -0.028 0.000 2.446 17 E HA 0.790 5.250 4.350 0.184 0.000 0.267 17 E C 0.195 176.802 176.600 0.011 0.000 0.955 17 E CA 0.219 56.611 56.400 -0.013 0.000 0.842 17 E CB 2.383 32.081 29.700 -0.003 0.000 1.504 17 E HN 1.331 nan 8.360 nan 0.000 0.438 18 G N -0.903 107.937 108.800 0.066 0.000 2.364 18 G HA2 0.452 4.522 3.960 0.184 0.000 0.286 18 G HA3 0.452 4.522 3.960 0.184 0.000 0.286 18 G C -0.305 174.705 174.900 0.182 0.000 1.241 18 G CA 0.049 45.254 45.100 0.176 0.000 0.887 18 G HN 0.582 nan 8.290 nan 0.000 0.484 19 A N -0.914 122.023 122.820 0.196 0.000 1.838 19 A HA 0.337 4.767 4.320 0.184 0.000 0.215 19 A C 2.099 179.699 177.584 0.027 0.000 1.273 19 A CA 2.416 54.418 52.037 -0.058 0.000 0.602 19 A CB -1.467 17.306 19.000 -0.378 0.000 0.934 19 A HN 1.338 nan 8.150 nan 0.000 0.461 20 Y N -0.383 119.890 120.300 -0.046 0.000 2.130 20 Y HA -0.158 4.500 4.550 0.180 0.000 0.245 20 Y C 1.870 177.731 175.900 -0.065 0.000 1.287 20 Y CA 1.145 59.212 58.100 -0.055 0.000 1.047 20 Y CB -1.617 36.806 38.460 -0.062 0.000 0.849 20 Y HN 0.673 nan 8.280 nan 0.000 0.517 21 G N -0.885 108.036 108.800 0.203 0.000 2.483 21 G HA2 0.359 4.429 3.960 0.184 0.000 0.090 21 G HA3 0.359 4.429 3.960 0.184 0.000 0.090 21 G C -0.866 174.036 174.900 0.005 0.000 0.984 21 G CA -0.085 45.044 45.100 0.048 0.000 1.325 21 G HN 0.588 nan 8.290 nan 0.000 0.561 22 E N -1.109 119.052 120.200 -0.065 0.000 2.456 22 E HA 0.697 5.158 4.350 0.184 0.000 0.276 22 E C -1.813 174.709 176.600 -0.129 0.000 0.981 22 E CA -0.936 55.415 56.400 -0.080 0.000 0.814 22 E CB 2.498 32.169 29.700 -0.048 0.000 1.382 22 E HN 0.411 nan 8.360 nan 0.000 0.459 23 V N 1.466 121.316 119.914 -0.107 0.000 2.448 23 V HA 0.288 4.518 4.120 0.184 0.000 0.295 23 V C -0.475 175.580 176.094 -0.065 0.000 1.025 23 V CA -0.694 61.542 62.300 -0.106 0.000 0.859 23 V CB 1.468 33.233 31.823 -0.097 0.000 0.988 23 V HN 0.551 nan 8.190 nan 0.000 0.431 24 Q N 3.107 122.867 119.800 -0.065 0.000 2.266 24 Q HA 0.457 4.907 4.340 0.184 0.000 0.261 24 Q C -0.652 175.306 176.000 -0.069 0.000 0.985 24 Q CA -0.766 55.011 55.803 -0.042 0.000 0.873 24 Q CB 2.951 31.684 28.738 -0.010 0.000 1.306 24 Q HN 0.580 nan 8.270 nan 0.000 0.447 25 L N 2.417 123.585 121.223 -0.090 0.000 2.454 25 L HA 0.240 4.690 4.340 0.184 0.000 0.284 25 L C -0.617 176.189 176.870 -0.106 0.000 1.139 25 L CA 0.005 54.730 54.840 -0.191 0.000 0.911 25 L CB -0.021 41.894 42.059 -0.240 0.000 1.262 25 L HN 0.612 nan 8.230 nan 0.000 0.453 26 A N 5.917 128.691 122.820 -0.077 0.000 2.279 26 A HA 0.540 4.970 4.320 0.184 0.000 0.306 26 A C -0.331 177.312 177.584 0.097 0.000 1.300 26 A CA -0.452 51.612 52.037 0.046 0.000 0.925 26 A CB 0.635 19.690 19.000 0.092 0.000 1.152 26 A HN 0.488 nan 8.150 nan 0.000 0.544 27 V N 3.803 123.802 119.914 0.141 0.000 2.532 27 V HA 0.246 4.476 4.120 0.184 0.000 0.295 27 V C 0.766 177.033 176.094 0.289 0.000 1.041 27 V CA -1.103 61.311 62.300 0.190 0.000 0.926 27 V CB 1.492 33.360 31.823 0.075 0.000 0.992 27 V HN 0.953 nan 8.190 nan 0.000 0.457 28 N N 2.314 121.205 118.700 0.319 0.000 2.354 28 N HA 0.216 5.067 4.740 0.184 0.000 0.246 28 N C 0.817 176.322 175.510 -0.008 0.000 1.285 28 N CA -0.147 52.911 53.050 0.013 0.000 0.925 28 N CB 1.003 39.346 38.487 -0.241 0.000 1.174 28 N HN 0.718 nan 8.380 nan 0.000 0.478 29 R N -0.537 119.918 120.500 -0.076 0.000 2.435 29 R HA 0.203 4.653 4.340 0.184 0.000 0.221 29 R C 1.512 177.772 176.300 -0.066 0.000 0.885 29 R CA -0.023 56.047 56.100 -0.050 0.000 1.018 29 R CB -0.131 30.142 30.300 -0.046 0.000 1.259 29 R HN 0.189 nan 8.270 nan 0.000 0.597 30 V N 1.417 121.268 119.914 -0.105 0.000 2.300 30 V HA -0.123 4.107 4.120 0.184 0.000 0.241 30 V C 2.489 178.534 176.094 -0.082 0.000 1.034 30 V CA 2.181 64.422 62.300 -0.099 0.000 1.021 30 V CB -0.349 31.394 31.823 -0.133 0.000 0.662 30 V HN 0.524 nan 8.190 nan 0.000 0.458 31 T N -2.476 112.016 114.554 -0.103 0.000 3.051 31 T HA 0.023 4.483 4.350 0.184 0.000 0.255 31 T C 1.173 175.860 174.700 -0.021 0.000 1.085 31 T CA 0.961 63.021 62.100 -0.068 0.000 1.109 31 T CB -0.120 68.694 68.868 -0.091 0.000 0.921 31 T HN 0.574 nan 8.240 nan 0.000 0.488 32 E N 0.501 120.693 120.200 -0.013 0.000 3.286 32 E HA -0.177 4.284 4.350 0.184 0.000 0.292 32 E C -0.866 175.783 176.600 0.081 0.000 0.928 32 E CA 0.552 56.971 56.400 0.031 0.000 0.982 32 E CB -1.499 28.213 29.700 0.021 0.000 1.500 32 E HN 0.749 nan 8.360 nan 0.000 0.441 33 E N 0.460 120.736 120.200 0.128 0.000 2.265 33 E HA 0.306 4.766 4.350 0.184 0.000 0.272 33 E C 0.127 176.877 176.600 0.250 0.000 1.067 33 E CA 0.501 57.016 56.400 0.192 0.000 0.900 33 E CB 1.029 30.870 29.700 0.234 0.000 1.017 33 E HN 0.368 nan 8.360 nan 0.000 0.431 34 A N 3.265 126.163 122.820 0.130 0.000 2.371 34 A HA 0.434 4.864 4.320 0.184 0.000 0.257 34 A C 0.151 177.732 177.584 -0.005 0.000 1.089 34 A CA -0.477 51.578 52.037 0.031 0.000 0.794 34 A CB 0.492 19.471 19.000 -0.035 0.000 1.029 34 A HN 0.431 nan 8.150 nan 0.000 0.488 35 V N -1.779 118.062 119.914 -0.122 0.000 3.147 35 V HA 0.875 5.105 4.120 0.184 0.000 0.306 35 V C -0.001 176.029 176.094 -0.107 0.000 1.209 35 V CA -0.592 61.668 62.300 -0.068 0.000 1.023 35 V CB 1.114 32.814 31.823 -0.205 0.000 1.059 35 V HN 1.724 nan 8.190 nan 0.000 0.435 36 A N 1.739 124.575 122.820 0.026 0.000 2.331 36 A HA 0.845 5.275 4.320 0.184 0.000 0.283 36 A C -0.420 177.113 177.584 -0.085 0.000 1.142 36 A CA -0.559 51.474 52.037 -0.006 0.000 0.812 36 A CB 1.067 20.125 19.000 0.097 0.000 1.074 36 A HN 1.411 nan 8.150 nan 0.000 0.497 37 V N 2.749 122.578 119.914 -0.142 0.000 2.588 37 V HA 0.382 4.613 4.120 0.184 0.000 0.304 37 V C 0.015 175.969 176.094 -0.233 0.000 1.042 37 V CA -0.701 61.440 62.300 -0.265 0.000 0.877 37 V CB 1.846 33.530 31.823 -0.233 0.000 0.996 37 V HN 0.946 nan 8.190 nan 0.000 0.425 38 K N 3.705 123.932 120.400 -0.289 0.000 2.159 38 K HA 0.726 5.156 4.320 0.184 0.000 0.266 38 K C -1.381 174.999 176.600 -0.366 0.000 0.975 38 K CA -0.595 55.528 56.287 -0.274 0.000 0.865 38 K CB 1.369 33.729 32.500 -0.232 0.000 1.087 38 K HN 0.552 nan 8.250 nan 0.000 0.446 39 I N 4.040 124.402 120.570 -0.346 0.000 2.411 39 I HA 0.206 4.486 4.170 0.184 0.000 0.284 39 I C -1.161 174.798 176.117 -0.264 0.000 1.012 39 I CA -0.689 60.342 61.300 -0.448 0.000 1.119 39 I CB 1.943 39.744 38.000 -0.332 0.000 1.261 39 I HN 0.185 nan 8.210 nan 0.000 0.448 40 V N 4.905 124.668 119.914 -0.251 0.000 2.385 40 V HA 0.247 4.477 4.120 0.184 0.000 0.277 40 V C -0.322 175.740 176.094 -0.054 0.000 1.012 40 V CA -0.765 61.486 62.300 -0.080 0.000 0.832 40 V CB 1.404 33.215 31.823 -0.021 0.000 1.028 40 V HN 0.599 nan 8.190 nan 0.000 0.436 41 D N 4.167 124.550 120.400 -0.028 0.000 2.363 41 D HA 0.155 4.905 4.640 0.184 0.000 0.263 41 D C 0.721 177.023 176.300 0.003 0.000 1.258 41 D CA 0.161 54.155 54.000 -0.010 0.000 0.907 41 D CB 1.343 42.141 40.800 -0.004 0.000 1.107 41 D HN 0.470 nan 8.370 nan 0.000 0.495 42 M N 2.564 122.170 119.600 0.010 0.000 2.633 42 M HA -0.022 4.569 4.480 0.184 0.000 0.226 42 M C 0.805 177.110 176.300 0.008 0.000 1.137 42 M CA 0.505 55.813 55.300 0.013 0.000 1.020 42 M CB -0.014 32.600 32.600 0.023 0.000 1.675 42 M HN 0.270 nan 8.290 nan 0.000 0.500 51 N N -0.387 118.304 118.700 -0.015 0.000 3.268 51 N HA -0.320 4.530 4.740 0.184 0.000 0.220 51 N C 1.296 176.809 175.510 0.004 0.000 0.158 51 N CA 2.215 55.261 53.050 -0.008 0.000 3.693 51 N CB -1.099 37.380 38.487 -0.014 0.000 1.061 51 N HN 0.222 nan 8.380 nan 0.000 0.266 52 I N 1.722 122.297 120.570 0.008 0.000 2.406 52 I HA -0.015 4.265 4.170 0.184 0.000 0.249 52 I C 2.090 178.196 176.117 -0.018 0.000 1.122 52 I CA 1.620 62.929 61.300 0.014 0.000 1.431 52 I CB -0.416 37.603 38.000 0.032 0.000 1.087 52 I HN 0.321 nan 8.210 nan 0.000 0.424 53 K N 0.103 120.490 120.400 -0.021 0.000 2.296 53 K HA -0.150 4.280 4.320 0.184 0.000 0.200 53 K C 2.134 178.693 176.600 -0.068 0.000 1.048 53 K CA 1.007 57.269 56.287 -0.042 0.000 0.966 53 K CB 0.024 32.515 32.500 -0.016 0.000 0.754 53 K HN 0.170 nan 8.250 nan 0.000 0.466 54 K N 1.010 121.379 120.400 -0.052 0.000 2.067 54 K HA -0.116 4.314 4.320 0.184 0.000 0.203 54 K C 1.979 178.534 176.600 -0.075 0.000 1.048 54 K CA 1.209 57.462 56.287 -0.056 0.000 0.954 54 K CB 0.073 32.554 32.500 -0.032 0.000 0.737 54 K HN 0.212 nan 8.250 nan 0.000 0.444 55 E N 0.496 120.662 120.200 -0.056 0.000 2.153 55 E HA -0.193 4.267 4.350 0.184 0.000 0.194 55 E C 1.743 178.233 176.600 -0.184 0.000 0.988 55 E CA 1.103 57.472 56.400 -0.053 0.000 0.811 55 E CB 0.028 29.733 29.700 0.008 0.000 0.746 55 E HN 0.331 nan 8.360 nan 0.000 0.466 56 I N 0.188 120.614 120.570 -0.241 0.000 2.277 56 I HA -0.228 4.052 4.170 0.184 0.000 0.243 56 I C 2.727 178.549 176.117 -0.491 0.000 1.094 56 I CA 0.530 61.554 61.300 -0.461 0.000 1.393 56 I CB -0.244 37.518 38.000 -0.396 0.000 1.078 56 I HN 0.368 nan 8.210 nan 0.000 0.417 57 C N 1.282 120.410 119.300 -0.286 0.000 2.413 57 C HA -0.175 4.395 4.460 0.184 0.000 0.276 57 C C 2.726 177.592 174.990 -0.207 0.000 1.248 57 C CA 0.969 59.868 59.018 -0.199 0.000 1.742 57 C CB -0.874 26.797 27.740 -0.116 0.000 2.017 57 C HN 0.422 nan 8.230 nan 0.000 0.481 58 I N 1.133 121.578 120.570 -0.208 0.000 2.202 58 I HA -0.162 4.118 4.170 0.184 0.000 0.242 58 I C 2.438 178.328 176.117 -0.379 0.000 1.091 58 I CA 1.616 62.784 61.300 -0.220 0.000 1.368 58 I CB -0.667 37.257 38.000 -0.126 0.000 1.058 58 I HN 0.438 nan 8.210 nan 0.000 0.410 59 N N 0.903 119.285 118.700 -0.531 0.000 2.272 59 N HA -0.179 4.671 4.740 0.184 0.000 0.185 59 N C 1.659 176.811 175.510 -0.596 0.000 1.014 59 N CA 1.146 53.778 53.050 -0.697 0.000 0.870 59 N CB -0.039 37.852 38.487 -0.994 0.000 0.975 59 N HN 0.394 nan 8.380 nan 0.000 0.433 60 K N 0.117 120.193 120.400 -0.541 0.000 2.288 60 K HA 0.059 4.489 4.320 0.184 0.000 0.201 60 K C 1.746 178.313 176.600 -0.055 0.000 1.048 60 K CA 0.620 56.797 56.287 -0.184 0.000 0.956 60 K CB 0.072 32.501 32.500 -0.118 0.000 0.746 60 K HN 0.218 nan 8.250 nan 0.000 0.461 61 M N 0.595 120.134 119.600 -0.102 0.000 2.506 61 M HA 0.040 4.630 4.480 0.184 0.000 0.260 61 M C 0.257 176.573 176.300 0.027 0.000 1.104 61 M CA 0.553 55.835 55.300 -0.030 0.000 1.112 61 M CB 0.166 32.736 32.600 -0.049 0.000 1.401 61 M HN -0.052 nan 8.290 nan 0.000 0.473 62 L N 1.352 122.566 121.223 -0.016 0.000 2.290 62 L HA 0.264 4.715 4.340 0.184 0.000 0.284 62 L C -0.363 176.552 176.870 0.074 0.000 1.078 62 L CA -0.313 54.562 54.840 0.058 0.000 0.815 62 L CB 0.186 42.165 42.059 -0.132 0.000 1.162 62 L HN 0.109 nan 8.230 nan 0.000 0.435 63 N N 2.035 120.796 118.700 0.102 0.000 2.594 63 N HA 0.409 5.259 4.740 0.184 0.000 0.280 63 N C -1.374 174.022 175.510 -0.191 0.000 1.156 63 N CA -0.481 52.567 53.050 -0.003 0.000 0.831 63 N CB 0.741 39.266 38.487 0.064 0.000 1.379 63 N HN 0.611 nan 8.380 nan 0.000 0.536 64 H N 0.266 119.115 119.070 -0.368 0.000 3.094 64 H HA 0.187 4.851 4.556 0.180 0.000 0.335 64 H C 0.213 175.411 175.328 -0.217 0.000 1.254 64 H CA -0.626 55.141 56.048 -0.468 0.000 1.240 64 H CB 1.303 30.443 29.762 -1.037 0.000 1.936 64 H HN 0.421 nan 8.280 nan 0.000 0.536 65 E N 2.023 121.777 120.200 -0.743 0.000 2.338 65 E HA -0.116 4.344 4.350 0.184 0.000 0.197 65 E C -0.278 176.112 176.600 -0.350 0.000 1.007 65 E CA 1.196 57.329 56.400 -0.444 0.000 0.849 65 E CB 0.019 29.507 29.700 -0.353 0.000 0.774 65 E HN 0.616 nan 8.360 nan 0.000 0.506 66 N N 0.296 118.728 118.700 -0.447 0.000 2.234 66 N HA 0.154 5.004 4.740 0.184 0.000 0.227 66 N C -1.102 174.465 175.510 0.095 0.000 1.151 66 N CA -0.162 52.849 53.050 -0.065 0.000 0.865 66 N CB 1.560 40.078 38.487 0.052 0.000 1.066 66 N HN -0.107 nan 8.380 nan 0.000 0.515 67 V N 0.899 120.857 119.914 0.073 0.000 2.604 67 V HA 0.311 4.541 4.120 0.184 0.000 0.305 67 V C 0.201 176.353 176.094 0.098 0.000 1.043 67 V CA -1.040 61.362 62.300 0.170 0.000 0.888 67 V CB 2.371 34.309 31.823 0.192 0.000 0.995 67 V HN -0.188 nan 8.190 nan 0.000 0.429 68 V N 4.442 124.455 119.914 0.166 0.000 2.485 68 V HA 0.076 4.306 4.120 0.184 0.000 0.287 68 V C 0.765 176.875 176.094 0.027 0.000 1.022 68 V CA -0.093 62.262 62.300 0.092 0.000 1.067 68 V CB 0.500 32.404 31.823 0.135 0.000 0.967 68 V HN 0.767 nan 8.190 nan 0.000 0.479 69 K N 4.381 124.729 120.400 -0.086 0.000 2.451 69 K HA 0.121 4.551 4.320 0.184 0.000 0.280 69 K C -0.454 175.938 176.600 -0.346 0.000 1.020 69 K CA -0.018 56.142 56.287 -0.210 0.000 1.008 69 K CB 0.321 32.643 32.500 -0.297 0.000 0.917 69 K HN 0.540 nan 8.250 nan 0.000 0.478 70 F N 4.227 123.985 119.950 -0.321 0.000 2.408 70 F HA 0.184 4.821 4.527 0.183 0.000 0.344 70 F C -0.223 175.493 175.800 -0.140 0.000 1.112 70 F CA -0.283 57.576 58.000 -0.235 0.000 1.096 70 F CB 0.501 39.444 39.000 -0.096 0.000 1.129 70 F HN 0.522 nan 8.300 nan 0.000 0.486 71 Y N 3.525 123.412 120.300 -0.688 0.000 2.472 71 Y HA 0.567 5.229 4.550 0.186 0.000 0.288 71 Y C 1.226 176.751 175.900 -0.625 0.000 1.154 71 Y CA -0.121 57.704 58.100 -0.458 0.000 1.238 71 Y CB -0.280 38.040 38.460 -0.233 0.000 1.287 71 Y HN 0.612 nan 8.280 nan 0.000 0.524 72 G N -1.327 107.127 108.800 -0.577 0.000 2.550 72 G HA2 0.508 4.578 3.960 0.184 0.000 0.293 72 G HA3 0.508 4.578 3.960 0.184 0.000 0.293 72 G C -1.964 173.123 174.900 0.312 0.000 1.402 72 G CA -0.857 44.120 45.100 -0.205 0.000 0.784 72 G HN 0.329 nan 8.290 nan 0.000 0.482 73 H N -1.751 117.517 119.070 0.329 0.000 2.797 73 H HA 0.891 5.557 4.556 0.184 0.000 0.372 73 H C -0.622 174.948 175.328 0.403 0.000 1.168 73 H CA -1.186 55.129 56.048 0.445 0.000 1.163 73 H CB 2.467 32.465 29.762 0.395 0.000 1.778 73 H HN 0.480 nan 8.280 nan 0.000 0.551 74 R N 0.983 121.778 120.500 0.492 0.000 2.531 74 R HA 0.234 4.684 4.340 0.184 0.000 0.293 74 R C 0.552 177.054 176.300 0.336 0.000 1.124 74 R CA -0.627 55.668 56.100 0.325 0.000 0.945 74 R CB 1.279 31.781 30.300 0.337 0.000 1.195 74 R HN 0.718 nan 8.270 nan 0.000 0.433 75 R N 1.394 122.032 120.500 0.229 0.000 2.070 75 R HA -0.150 4.300 4.340 0.184 0.000 0.233 75 R C -0.066 176.365 176.300 0.218 0.000 1.137 75 R CA 1.194 57.422 56.100 0.213 0.000 0.945 75 R CB -0.131 30.259 30.300 0.150 0.000 0.845 75 R HN 0.697 nan 8.270 nan 0.000 0.430 76 E N -0.398 119.901 120.200 0.165 0.000 2.222 76 E HA -0.267 4.194 4.350 0.184 0.000 0.189 76 E C 0.526 177.214 176.600 0.146 0.000 1.415 76 E CA 0.410 56.897 56.400 0.146 0.000 0.689 76 E CB -1.279 28.520 29.700 0.165 0.000 1.107 76 E HN 0.612 nan 8.360 nan 0.000 0.350 77 G N 1.698 110.561 108.800 0.105 0.000 3.274 77 G HA2 -0.521 3.549 3.960 0.184 0.000 0.313 77 G HA3 -0.521 3.549 3.960 0.184 0.000 0.313 77 G C 0.730 175.682 174.900 0.086 0.000 1.295 77 G CA 0.600 45.751 45.100 0.085 0.000 1.004 77 G HN 0.644 nan 8.290 nan 0.000 0.614 78 N N 0.758 119.512 118.700 0.089 0.000 2.220 78 N HA 0.306 5.156 4.740 0.184 0.000 0.195 78 N C 0.299 175.849 175.510 0.066 0.000 1.123 78 N CA 0.293 53.384 53.050 0.068 0.000 0.874 78 N CB 0.224 38.743 38.487 0.053 0.000 0.995 78 N HN 0.550 nan 8.380 nan 0.000 0.498 79 I N 1.374 122.006 120.570 0.102 0.000 2.439 79 I HA 0.257 4.537 4.170 0.184 0.000 0.285 79 I C -0.442 175.721 176.117 0.076 0.000 1.021 79 I CA -0.774 60.554 61.300 0.046 0.000 1.091 79 I CB 1.714 39.742 38.000 0.047 0.000 1.242 79 I HN -0.001 nan 8.210 nan 0.000 0.439 80 Q N 4.687 124.481 119.800 -0.010 0.000 2.299 80 Q HA 0.375 4.825 4.340 0.184 0.000 0.246 80 Q C -1.522 174.396 176.000 -0.137 0.000 0.935 80 Q CA -0.059 55.782 55.803 0.063 0.000 0.887 80 Q CB 2.029 30.812 28.738 0.075 0.000 1.223 80 Q HN 0.417 nan 8.270 nan 0.000 0.439 81 Y N 1.693 122.021 120.300 0.047 0.000 2.338 81 Y HA 0.382 5.042 4.550 0.184 0.000 0.333 81 Y C -0.320 175.473 175.900 -0.179 0.000 0.968 81 Y CA -0.482 57.536 58.100 -0.137 0.000 1.123 81 Y CB 1.322 39.720 38.460 -0.104 0.000 1.165 81 Y HN 0.306 nan 8.280 nan 0.000 0.452 82 L N 5.133 126.216 121.223 -0.233 0.000 2.325 82 L HA 0.488 4.938 4.340 0.184 0.000 0.281 82 L C -1.266 175.408 176.870 -0.327 0.000 1.004 82 L CA -0.657 54.145 54.840 -0.063 0.000 0.823 82 L CB 1.179 43.294 42.059 0.092 0.000 1.236 82 L HN 0.538 nan 8.230 nan 0.000 0.415 83 F N 4.605 124.544 119.950 -0.019 0.000 2.361 83 F HA 0.554 5.191 4.527 0.184 0.000 0.364 83 F C 0.051 175.787 175.800 -0.107 0.000 1.120 83 F CA -0.370 57.581 58.000 -0.082 0.000 1.102 83 F CB 1.015 39.922 39.000 -0.155 0.000 1.183 83 F HN 0.208 nan 8.300 nan 0.000 0.476 84 L N 2.241 123.477 121.223 0.021 0.000 2.388 84 L HA 0.393 4.843 4.340 0.184 0.000 0.264 84 L C -0.036 176.774 176.870 -0.100 0.000 0.998 84 L CA -1.173 53.581 54.840 -0.143 0.000 0.817 84 L CB 2.262 44.308 42.059 -0.021 0.000 1.338 84 L HN 0.557 nan 8.230 nan 0.000 0.414 85 E N 1.552 121.576 120.200 -0.294 0.000 2.481 85 E HA -0.111 4.349 4.350 0.184 0.000 0.263 85 E C -1.522 175.166 176.600 0.148 0.000 0.992 85 E CA -0.065 56.342 56.400 0.011 0.000 0.938 85 E CB 0.628 30.296 29.700 -0.054 0.000 0.933 85 E HN 0.417 nan 8.360 nan 0.000 0.453 86 Y N 4.084 124.430 120.300 0.076 0.000 2.308 86 Y HA 0.337 4.998 4.550 0.186 0.000 0.329 86 Y C -1.005 174.915 175.900 0.034 0.000 1.111 86 Y CA -1.495 56.630 58.100 0.042 0.000 1.179 86 Y CB 1.024 39.514 38.460 0.050 0.000 1.201 86 Y HN 0.554 nan 8.280 nan 0.000 0.483 87 C N 5.613 124.654 119.300 -0.431 0.000 2.362 87 C HA 0.219 4.789 4.460 0.184 0.000 0.309 87 C C 1.268 175.867 174.990 -0.653 0.000 1.110 87 C CA -0.120 58.655 59.018 -0.406 0.000 1.485 87 C CB -0.790 26.848 27.740 -0.170 0.000 1.949 87 C HN 0.963 nan 8.230 nan 0.000 0.419 88 S N 1.248 116.489 115.700 -0.765 0.000 2.522 88 S HA -0.024 4.556 4.470 0.184 0.000 0.227 88 S C 1.707 176.170 174.600 -0.227 0.000 0.986 88 S CA 1.141 58.982 58.200 -0.599 0.000 0.929 88 S CB -0.113 62.873 63.200 -0.357 0.000 0.769 88 S HN 0.866 nan 8.310 nan 0.000 0.529 89 G N 0.866 109.560 108.800 -0.176 0.000 2.484 89 G HA2 0.422 4.492 3.960 0.184 0.000 0.218 89 G HA3 0.422 4.492 3.960 0.184 0.000 0.218 89 G C 0.986 175.844 174.900 -0.071 0.000 1.130 89 G CA 0.226 45.276 45.100 -0.084 0.000 0.784 89 G HN 1.252 nan 8.290 nan 0.000 0.543 90 G N -0.345 108.396 108.800 -0.098 0.000 2.527 90 G HA2 -0.173 3.897 3.960 0.184 0.000 0.227 90 G HA3 -0.173 3.897 3.960 0.184 0.000 0.227 90 G C -0.470 174.393 174.900 -0.060 0.000 1.291 90 G CA -0.202 44.862 45.100 -0.061 0.000 0.904 90 G HN 0.483 nan 8.290 nan 0.000 0.577 91 E N -0.285 119.895 120.200 -0.033 0.000 2.277 91 E HA 0.465 4.925 4.350 0.184 0.000 0.274 91 E C 1.336 177.906 176.600 -0.051 0.000 1.022 91 E CA -0.525 55.855 56.400 -0.033 0.000 0.853 91 E CB 1.834 31.544 29.700 0.017 0.000 1.086 91 E HN 0.562 nan 8.360 nan 0.000 0.397 92 L N 3.294 124.447 121.223 -0.117 0.000 2.127 92 L HA -0.156 4.294 4.340 0.184 0.000 0.211 92 L C 1.715 178.530 176.870 -0.092 0.000 1.089 92 L CA 1.587 56.294 54.840 -0.222 0.000 0.757 92 L CB -0.433 41.436 42.059 -0.317 0.000 0.899 92 L HN 0.692 nan 8.230 nan 0.000 0.434 93 F N 0.442 120.311 119.950 -0.136 0.000 2.192 93 F HA -0.255 4.373 4.527 0.169 0.000 0.301 93 F C 1.983 177.740 175.800 -0.072 0.000 1.079 93 F CA 2.032 59.979 58.000 -0.089 0.000 1.303 93 F CB -0.259 38.699 39.000 -0.070 0.000 1.024 93 F HN 0.254 nan 8.300 nan 0.000 0.494 94 D N -0.372 120.085 120.400 0.094 0.000 2.347 94 D HA -0.023 4.727 4.640 0.184 0.000 0.213 94 D C 1.839 178.106 176.300 -0.055 0.000 0.985 94 D CA 0.284 54.300 54.000 0.026 0.000 0.879 94 D CB -0.074 40.781 40.800 0.090 0.000 0.919 94 D HN 0.294 nan 8.370 nan 0.000 0.526 95 R N 0.418 120.870 120.500 -0.081 0.000 2.299 95 R HA 0.168 4.618 4.340 0.184 0.000 0.197 95 R C 0.787 177.031 176.300 -0.094 0.000 0.971 95 R CA -0.029 56.032 56.100 -0.064 0.000 1.030 95 R CB -0.070 30.197 30.300 -0.056 0.000 0.932 95 R HN 0.234 nan 8.270 nan 0.000 0.477 96 I N 2.225 122.684 120.570 -0.185 0.000 2.269 96 I HA 0.096 4.376 4.170 0.184 0.000 0.293 96 I C 0.528 176.508 176.117 -0.230 0.000 1.106 96 I CA -0.346 60.824 61.300 -0.217 0.000 1.248 96 I CB 0.535 38.350 38.000 -0.308 0.000 1.444 96 I HN -0.073 nan 8.210 nan 0.000 0.497 97 E N 8.411 128.523 120.200 -0.147 0.000 2.366 97 E HA 0.152 4.612 4.350 0.184 0.000 0.266 97 E C -2.212 174.300 176.600 -0.147 0.000 1.015 97 E CA -1.713 54.611 56.400 -0.127 0.000 0.906 97 E CB 0.750 30.400 29.700 -0.083 0.000 0.979 97 E HN 0.244 nan 8.360 nan 0.000 0.443 98 P HA -0.037 nan 4.420 nan 0.000 0.266 98 P C -0.317 176.911 177.300 -0.120 0.000 1.195 98 P CA 0.610 63.624 63.100 -0.144 0.000 0.768 98 P CB 0.443 32.076 31.700 -0.111 0.000 0.838 99 D N 0.826 121.146 120.400 -0.133 0.000 2.837 99 D HA -0.208 4.542 4.640 0.184 0.000 0.195 99 D C 0.443 176.672 176.300 -0.118 0.000 1.033 99 D CA 1.516 55.442 54.000 -0.123 0.000 1.021 99 D CB -1.310 39.433 40.800 -0.094 0.000 1.101 99 D HN 0.328 nan 8.370 nan 0.000 0.431 100 I N -2.255 118.246 120.570 -0.116 0.000 3.739 100 I HA 0.479 4.760 4.170 0.184 0.000 0.272 100 I C 1.990 178.045 176.117 -0.105 0.000 1.167 100 I CA 0.699 61.941 61.300 -0.098 0.000 1.386 100 I CB 0.293 38.248 38.000 -0.075 0.000 1.490 100 I HN 0.288 nan 8.210 nan 0.000 0.452 101 G N 2.069 110.802 108.800 -0.112 0.000 2.848 101 G HA2 -0.194 3.876 3.960 0.184 0.000 0.246 101 G HA3 -0.194 3.876 3.960 0.184 0.000 0.246 101 G C -0.096 174.765 174.900 -0.064 0.000 1.374 101 G CA 0.159 45.195 45.100 -0.106 0.000 0.982 101 G HN 0.433 nan 8.290 nan 0.000 0.563 102 M N -1.214 118.365 119.600 -0.033 0.000 2.773 102 M HA 0.684 5.274 4.480 0.184 0.000 0.270 102 M C -3.175 173.130 176.300 0.008 0.000 1.238 102 M CA -1.624 53.678 55.300 0.004 0.000 0.832 102 M CB 1.448 34.082 32.600 0.058 0.000 1.672 102 M HN 0.358 nan 8.290 nan 0.000 0.480 103 P HA 0.118 nan 4.420 nan 0.000 0.265 103 P C -0.085 177.234 177.300 0.031 0.000 1.193 103 P CA 0.258 63.364 63.100 0.011 0.000 0.765 103 P CB 0.587 32.285 31.700 -0.002 0.000 0.823 104 E N 4.295 124.526 120.200 0.052 0.000 2.097 104 E HA -0.204 4.256 4.350 0.184 0.000 0.196 104 E C -0.813 175.854 176.600 0.111 0.000 1.000 104 E CA 1.683 58.161 56.400 0.130 0.000 0.804 104 E CB -1.021 28.782 29.700 0.172 0.000 0.740 104 E HN 0.422 nan 8.360 nan 0.000 0.454 105 P HA -0.125 nan 4.420 nan 0.000 0.216 105 P C 0.532 177.734 177.300 -0.163 0.000 1.153 105 P CA 1.426 64.472 63.100 -0.089 0.000 0.848 105 P CB -0.018 31.630 31.700 -0.086 0.000 0.787 106 D N -0.473 119.840 120.400 -0.145 0.000 2.149 106 D HA -0.136 4.614 4.640 0.184 0.000 0.198 106 D C 2.003 178.149 176.300 -0.257 0.000 0.990 106 D CA 1.616 55.447 54.000 -0.282 0.000 0.839 106 D CB -0.852 39.863 40.800 -0.142 0.000 0.948 106 D HN 0.085 nan 8.370 nan 0.000 0.460 107 A N 0.763 123.605 122.820 0.037 0.000 1.873 107 A HA -0.234 4.196 4.320 0.184 0.000 0.215 107 A C 2.148 179.852 177.584 0.200 0.000 1.186 107 A CA 1.706 53.877 52.037 0.224 0.000 0.616 107 A CB -0.773 18.358 19.000 0.220 0.000 0.823 107 A HN 0.211 nan 8.150 nan 0.000 0.442 108 Q N -0.620 119.222 119.800 0.070 0.000 2.112 108 Q HA -0.261 4.189 4.340 0.184 0.000 0.206 108 Q C 2.376 178.006 176.000 -0.616 0.000 0.987 108 Q CA 1.994 57.581 55.803 -0.360 0.000 0.858 108 Q CB -0.174 28.086 28.738 -0.797 0.000 0.905 108 Q HN 0.670 nan 8.270 nan 0.000 0.420 109 R N -0.824 119.365 120.500 -0.519 0.000 2.096 109 R HA -0.142 4.309 4.340 0.184 0.000 0.235 109 R C 2.002 178.173 176.300 -0.215 0.000 1.127 109 R CA 1.451 57.263 56.100 -0.480 0.000 0.968 109 R CB -0.135 29.877 30.300 -0.480 0.000 0.861 109 R HN 0.235 nan 8.270 nan 0.000 0.440 110 F N -0.484 119.459 119.950 -0.011 0.000 2.163 110 F HA -0.086 4.549 4.527 0.180 0.000 0.297 110 F C 1.998 177.885 175.800 0.145 0.000 1.094 110 F CA 0.631 58.667 58.000 0.061 0.000 1.290 110 F CB -0.853 38.190 39.000 0.071 0.000 1.017 110 F HN -0.022 nan 8.300 nan 0.000 0.483 111 F N 0.619 120.706 119.950 0.229 0.000 2.095 111 F HA -0.239 4.342 4.527 0.090 0.000 0.298 111 F C 2.671 178.649 175.800 0.297 0.000 1.104 111 F CA 1.842 59.994 58.000 0.253 0.000 1.232 111 F CB -0.900 38.294 39.000 0.324 0.000 0.987 111 F HN 0.085 nan 8.300 nan 0.000 0.475 112 H N -0.772 118.365 119.070 0.111 0.000 2.265 112 H HA -0.246 4.418 4.556 0.180 0.000 0.295 112 H C 2.273 177.634 175.328 0.055 0.000 1.084 112 H CA 1.562 57.612 56.048 0.003 0.000 1.261 112 H CB -0.397 29.282 29.762 -0.138 0.000 1.360 112 H HN 0.364 nan 8.280 nan 0.000 0.487 113 Q N 0.144 120.062 119.800 0.197 0.000 2.135 113 Q HA -0.167 4.283 4.340 0.184 0.000 0.204 113 Q C 2.455 178.524 176.000 0.115 0.000 0.981 113 Q CA 1.244 57.136 55.803 0.148 0.000 0.856 113 Q CB -0.119 28.709 28.738 0.151 0.000 0.902 113 Q HN 0.305 nan 8.270 nan 0.000 0.425 114 L N -0.033 121.237 121.223 0.079 0.000 2.083 114 L HA -0.154 4.296 4.340 0.184 0.000 0.209 114 L C 2.006 178.843 176.870 -0.056 0.000 1.083 114 L CA 1.682 56.523 54.840 0.002 0.000 0.752 114 L CB -0.251 41.789 42.059 -0.033 0.000 0.899 114 L HN 0.215 nan 8.230 nan 0.000 0.433 115 M N -0.802 118.733 119.600 -0.108 0.000 2.200 115 M HA -0.037 4.553 4.480 0.184 0.000 0.265 115 M C 2.384 178.690 176.300 0.011 0.000 1.066 115 M CA 1.441 56.679 55.300 -0.103 0.000 1.127 115 M CB -1.355 31.191 32.600 -0.091 0.000 1.379 115 M HN 0.455 nan 8.290 nan 0.000 0.420 116 A N 0.550 123.426 122.820 0.093 0.000 1.902 116 A HA -0.027 4.404 4.320 0.184 0.000 0.217 116 A C 2.413 180.101 177.584 0.174 0.000 1.181 116 A CA 1.991 54.122 52.037 0.157 0.000 0.623 116 A CB -1.455 17.684 19.000 0.232 0.000 0.818 116 A HN 0.497 nan 8.150 nan 0.000 0.443 117 G N -0.620 108.307 108.800 0.211 0.000 2.440 117 G HA2 -0.129 3.941 3.960 0.184 0.000 0.218 117 G HA3 -0.129 3.941 3.960 0.184 0.000 0.218 117 G C 1.499 176.476 174.900 0.128 0.000 1.154 117 G CA 1.388 46.625 45.100 0.228 0.000 0.767 117 G HN 0.339 nan 8.290 nan 0.000 0.552 118 V N 0.268 120.183 119.914 0.002 0.000 2.323 118 V HA -0.115 4.115 4.120 0.184 0.000 0.244 118 V C 2.972 178.921 176.094 -0.242 0.000 1.041 118 V CA 1.142 63.338 62.300 -0.174 0.000 1.025 118 V CB -0.344 31.333 31.823 -0.243 0.000 0.656 118 V HN 0.219 nan 8.190 nan 0.000 0.451 119 V N -0.309 119.546 119.914 -0.098 0.000 2.317 119 V HA -0.353 3.878 4.120 0.184 0.000 0.251 119 V C 2.258 178.344 176.094 -0.014 0.000 1.065 119 V CA 2.850 65.138 62.300 -0.019 0.000 1.049 119 V CB -0.746 31.086 31.823 0.014 0.000 0.651 119 V HN 0.742 nan 8.190 nan 0.000 0.450 120 Y N 0.103 120.309 120.300 -0.155 0.000 2.163 120 Y HA -0.156 4.501 4.550 0.179 0.000 0.288 120 Y C 2.155 178.016 175.900 -0.065 0.000 1.136 120 Y CA 1.643 59.615 58.100 -0.214 0.000 1.147 120 Y CB -0.238 37.872 38.460 -0.584 0.000 0.987 120 Y HN 0.167 nan 8.280 nan 0.000 0.509 121 L N -0.556 120.615 121.223 -0.087 0.000 2.017 121 L HA -0.252 4.198 4.340 0.184 0.000 0.208 121 L C 2.477 179.406 176.870 0.099 0.000 1.073 121 L CA 1.874 56.700 54.840 -0.024 0.000 0.745 121 L CB -0.881 41.312 42.059 0.224 0.000 0.894 121 L HN 0.341 nan 8.230 nan 0.000 0.432 122 H N -0.756 118.379 119.070 0.110 0.000 2.353 122 H HA -0.132 4.533 4.556 0.181 0.000 0.300 122 H C 2.302 177.698 175.328 0.114 0.000 1.090 122 H CA 0.541 56.749 56.048 0.267 0.000 1.327 122 H CB -0.162 29.731 29.762 0.218 0.000 1.383 122 H HN 0.427 nan 8.280 nan 0.000 0.508 123 G N 1.553 110.399 108.800 0.077 0.000 2.475 123 G HA2 -0.238 3.832 3.960 0.184 0.000 0.220 123 G HA3 -0.238 3.832 3.960 0.184 0.000 0.220 123 G C 1.434 176.242 174.900 -0.154 0.000 1.125 123 G CA 1.228 46.291 45.100 -0.061 0.000 0.755 123 G HN 0.584 nan 8.290 nan 0.000 0.565 124 I N -2.923 117.503 120.570 -0.240 0.000 3.884 124 I HA 0.542 4.822 4.170 0.184 0.000 0.330 124 I C 1.314 177.313 176.117 -0.196 0.000 1.451 124 I CA 0.086 61.242 61.300 -0.239 0.000 1.165 124 I CB -0.087 37.723 38.000 -0.317 0.000 1.097 124 I HN 0.130 nan 8.210 nan 0.000 0.404 125 G N 2.245 110.902 108.800 -0.238 0.000 2.203 125 G HA2 -0.278 3.792 3.960 0.184 0.000 0.263 125 G HA3 -0.278 3.792 3.960 0.184 0.000 0.263 125 G C -0.045 174.621 174.900 -0.390 0.000 1.012 125 G CA 0.443 45.196 45.100 -0.579 0.000 0.749 125 G HN 0.553 nan 8.290 nan 0.000 0.512 126 I N 0.349 120.984 120.570 0.109 0.000 2.412 126 I HA 0.549 4.829 4.170 0.184 0.000 0.296 126 I C 0.501 177.001 176.117 0.638 0.000 0.987 126 I CA -0.549 60.946 61.300 0.325 0.000 1.180 126 I CB 2.181 40.290 38.000 0.180 0.000 1.340 126 I HN 0.105 nan 8.210 nan 0.000 0.455 127 T N 3.515 118.400 114.554 0.552 0.000 2.823 127 T HA 0.227 4.687 4.350 0.184 0.000 0.279 127 T C 0.745 175.642 174.700 0.328 0.000 0.998 127 T CA -0.327 62.021 62.100 0.413 0.000 0.994 127 T CB 0.917 69.895 68.868 0.183 0.000 0.960 127 T HN 0.633 nan 8.240 nan 0.000 0.448 128 H N 4.678 123.874 119.070 0.211 0.000 2.343 128 H HA 0.122 4.800 4.556 0.203 0.000 0.303 128 H C 1.271 176.628 175.328 0.048 0.000 1.068 128 H CA 1.924 58.026 56.048 0.090 0.000 1.359 128 H CB 0.183 29.932 29.762 -0.022 0.000 1.402 128 H HN 0.849 nan 8.280 nan 0.000 0.515 129 R N -0.535 120.141 120.500 0.293 0.000 3.922 129 R HA -0.186 4.264 4.340 0.184 0.000 0.447 129 R C -0.536 175.889 176.300 0.208 0.000 1.035 129 R CA 1.230 57.452 56.100 0.204 0.000 1.289 129 R CB -1.844 28.535 30.300 0.131 0.000 1.906 129 R HN 0.350 nan 8.270 nan 0.000 0.540 130 D N 0.339 120.968 120.400 0.380 0.000 3.100 130 D HA 0.300 5.050 4.640 0.184 0.000 0.350 130 D C -0.582 175.714 176.300 -0.007 0.000 1.310 130 D CA -0.306 53.804 54.000 0.183 0.000 0.741 130 D CB 0.274 41.151 40.800 0.128 0.000 1.248 130 D HN 0.135 nan 8.370 nan 0.000 0.527 131 I N 2.215 122.696 120.570 -0.148 0.000 2.517 131 I HA 0.174 4.454 4.170 0.184 0.000 0.285 131 I C 0.488 176.391 176.117 -0.356 0.000 1.106 131 I CA 0.551 61.643 61.300 -0.347 0.000 1.402 131 I CB 0.244 38.114 38.000 -0.216 0.000 1.399 131 I HN 0.081 nan 8.210 nan 0.000 0.535 132 K N 4.982 125.122 120.400 -0.433 0.000 2.607 132 K HA 0.429 4.859 4.320 0.184 0.000 0.287 132 K C -2.918 173.505 176.600 -0.295 0.000 0.996 132 K CA -1.512 54.393 56.287 -0.637 0.000 0.876 132 K CB 1.178 32.979 32.500 -1.166 0.000 1.496 132 K HN -0.089 nan 8.250 nan 0.000 0.415 133 P HA -0.190 nan 4.420 nan 0.000 0.216 133 P C 0.320 177.618 177.300 -0.003 0.000 1.150 133 P CA 1.504 64.600 63.100 -0.007 0.000 0.843 133 P CB 0.133 31.917 31.700 0.141 0.000 0.787 134 E N -0.748 119.433 120.200 -0.032 0.000 2.171 134 E HA -0.161 4.299 4.350 0.184 0.000 0.197 134 E C 1.143 177.676 176.600 -0.113 0.000 0.997 134 E CA 1.063 57.396 56.400 -0.112 0.000 0.810 134 E CB -0.775 28.803 29.700 -0.205 0.000 0.738 134 E HN 0.297 nan 8.360 nan 0.000 0.467 135 N N 0.056 118.674 118.700 -0.136 0.000 2.251 135 N HA 0.123 4.973 4.740 0.184 0.000 0.217 135 N C -0.726 174.703 175.510 -0.135 0.000 1.124 135 N CA 0.169 53.145 53.050 -0.123 0.000 0.843 135 N CB 0.593 39.001 38.487 -0.132 0.000 1.024 135 N HN 0.124 nan 8.380 nan 0.000 0.501 136 L N 1.456 122.603 121.223 -0.126 0.000 2.318 136 L HA 0.485 4.936 4.340 0.184 0.000 0.277 136 L C -0.290 176.514 176.870 -0.111 0.000 1.008 136 L CA -0.403 54.365 54.840 -0.119 0.000 0.846 136 L CB 1.364 43.340 42.059 -0.137 0.000 1.220 136 L HN -0.248 nan 8.230 nan 0.000 0.423 137 L N 3.379 124.552 121.223 -0.083 0.000 2.358 137 L HA 0.626 5.076 4.340 0.184 0.000 0.268 137 L C -0.827 175.997 176.870 -0.077 0.000 1.032 137 L CA -0.996 53.796 54.840 -0.080 0.000 0.805 137 L CB 1.688 43.709 42.059 -0.062 0.000 1.253 137 L HN 0.295 nan 8.230 nan 0.000 0.452 138 L N 1.052 122.227 121.223 -0.081 0.000 2.410 138 L HA 0.376 4.827 4.340 0.184 0.000 0.270 138 L C -0.432 176.398 176.870 -0.067 0.000 0.983 138 L CA -0.554 54.256 54.840 -0.050 0.000 0.822 138 L CB 1.515 43.544 42.059 -0.049 0.000 1.285 138 L HN 0.599 nan 8.230 nan 0.000 0.409 139 D N 1.866 122.240 120.400 -0.043 0.000 2.478 139 D HA 0.088 4.838 4.640 0.184 0.000 0.269 139 D C 0.866 177.137 176.300 -0.049 0.000 1.232 139 D CA -0.276 53.682 54.000 -0.070 0.000 1.059 139 D CB 0.483 41.259 40.800 -0.041 0.000 1.104 139 D HN 0.546 nan 8.370 nan 0.000 0.566 140 E N -0.128 120.043 120.200 -0.049 0.000 2.409 140 E HA -0.199 4.261 4.350 0.184 0.000 0.198 140 E C 1.065 177.666 176.600 0.001 0.000 1.024 140 E CA 0.679 57.066 56.400 -0.023 0.000 0.861 140 E CB -0.267 29.427 29.700 -0.011 0.000 0.788 140 E HN 0.478 nan 8.360 nan 0.000 0.521 141 R N 0.736 121.239 120.500 0.005 0.000 2.388 141 R HA 0.025 4.475 4.340 0.184 0.000 0.247 141 R C -0.443 175.874 176.300 0.028 0.000 0.931 141 R CA 0.240 56.347 56.100 0.011 0.000 1.082 141 R CB 0.100 30.403 30.300 0.006 0.000 1.135 141 R HN -0.021 nan 8.270 nan 0.000 0.525 142 D N 1.219 121.647 120.400 0.047 0.000 2.708 142 D HA -0.184 4.566 4.640 0.184 0.000 0.236 142 D C -0.937 175.459 176.300 0.161 0.000 1.146 142 D CA 0.990 55.062 54.000 0.119 0.000 0.662 142 D CB -1.041 39.854 40.800 0.158 0.000 1.059 142 D HN 0.242 nan 8.370 nan 0.000 0.428 143 N N 0.606 119.362 118.700 0.093 0.000 2.434 143 N HA 0.296 5.146 4.740 0.184 0.000 0.272 143 N C 0.430 175.998 175.510 0.097 0.000 1.040 143 N CA -0.487 52.618 53.050 0.092 0.000 0.956 143 N CB 1.409 39.914 38.487 0.031 0.000 1.108 143 N HN 0.292 nan 8.380 nan 0.000 0.481 144 L N 2.733 124.046 121.223 0.150 0.000 2.455 144 L HA 0.103 4.553 4.340 0.184 0.000 0.272 144 L C -0.342 176.553 176.870 0.041 0.000 1.174 144 L CA 0.276 55.169 54.840 0.089 0.000 0.869 144 L CB 0.221 42.372 42.059 0.152 0.000 1.130 144 L HN 0.215 nan 8.230 nan 0.000 0.474 145 K N 6.844 127.251 120.400 0.012 0.000 2.541 145 K HA 0.420 4.850 4.320 0.184 0.000 0.250 145 K C -0.890 175.726 176.600 0.027 0.000 0.950 145 K CA -0.463 55.839 56.287 0.024 0.000 0.805 145 K CB 1.912 34.419 32.500 0.011 0.000 1.166 145 K HN 0.520 nan 8.250 nan 0.000 0.430 146 I N 1.748 122.362 120.570 0.073 0.000 2.496 146 I HA 0.062 4.342 4.170 0.184 0.000 0.285 146 I C 0.721 176.914 176.117 0.127 0.000 1.080 146 I CA 0.286 61.621 61.300 0.058 0.000 1.404 146 I CB 0.963 39.032 38.000 0.114 0.000 1.403 146 I HN 0.522 nan 8.210 nan 0.000 0.539 147 S N 5.168 120.870 115.700 0.004 0.000 2.547 147 S HA 0.557 5.137 4.470 0.184 0.000 0.281 147 S C -0.965 173.566 174.600 -0.115 0.000 1.118 147 S CA -0.530 57.680 58.200 0.017 0.000 0.947 147 S CB 1.404 64.604 63.200 0.001 0.000 1.053 147 S HN 0.759 nan 8.310 nan 0.000 0.482 148 D N 1.681 121.990 120.400 -0.151 0.000 4.013 148 D HA -0.141 4.609 4.640 0.184 0.000 0.225 148 D C -0.866 175.119 176.300 -0.526 0.000 1.196 148 D CA 0.328 54.224 54.000 -0.175 0.000 0.889 148 D CB -1.374 39.376 40.800 -0.084 0.000 0.572 148 D HN 0.520 nan 8.370 nan 0.000 0.258 149 F N 0.991 120.865 119.950 -0.127 0.000 2.647 149 F HA 0.353 4.995 4.527 0.193 0.000 0.300 149 F C 2.248 177.970 175.800 -0.130 0.000 1.106 149 F CA 0.197 58.084 58.000 -0.189 0.000 1.313 149 F CB 0.799 39.725 39.000 -0.123 0.000 1.007 149 F HN 0.412 nan 8.300 nan 0.000 0.536 150 G N 0.123 108.928 108.800 0.007 0.000 2.470 150 G HA2 -0.150 3.920 3.960 0.184 0.000 0.220 150 G HA3 -0.150 3.920 3.960 0.184 0.000 0.220 150 G C 1.404 176.298 174.900 -0.010 0.000 1.121 150 G CA 0.624 45.748 45.100 0.039 0.000 0.766 150 G HN 0.385 nan 8.290 nan 0.000 0.553 151 L N 0.215 121.397 121.223 -0.069 0.000 2.693 151 L HA 0.391 4.841 4.340 0.184 0.000 0.235 151 L C 1.309 178.162 176.870 -0.028 0.000 1.127 151 L CA -0.396 54.418 54.840 -0.044 0.000 0.914 151 L CB 0.269 42.306 42.059 -0.037 0.000 1.193 151 L HN 0.192 nan 8.230 nan 0.000 0.502 152 A N 0.056 122.854 122.820 -0.037 0.000 2.354 152 A HA 0.552 4.982 4.320 0.184 0.000 0.269 152 A C 0.019 177.651 177.584 0.080 0.000 1.109 152 A CA 0.228 52.291 52.037 0.043 0.000 0.800 152 A CB 0.917 20.007 19.000 0.150 0.000 1.045 152 A HN 0.082 nan 8.150 nan 0.000 0.489 153 T N 0.581 115.204 114.554 0.116 0.000 2.864 153 T HA 0.454 4.914 4.350 0.184 0.000 0.299 153 T C -1.027 173.763 174.700 0.150 0.000 1.166 153 T CA -0.367 61.791 62.100 0.098 0.000 1.007 153 T CB 1.190 70.099 68.868 0.067 0.000 1.219 153 T HN 0.573 nan 8.240 nan 0.000 0.506 154 V N 4.579 124.546 119.914 0.088 0.000 2.470 154 V HA 0.267 4.497 4.120 0.184 0.000 0.276 154 V C 0.685 176.835 176.094 0.095 0.000 1.040 154 V CA 0.248 62.582 62.300 0.058 0.000 1.008 154 V CB 0.203 32.026 31.823 -0.000 0.000 0.990 154 V HN 0.835 nan 8.190 nan 0.000 0.477 155 F N 3.582 123.545 119.950 0.023 0.000 2.706 155 F HA 0.520 5.162 4.527 0.192 0.000 0.308 155 F C 0.651 176.455 175.800 0.006 0.000 1.095 155 F CA -0.447 57.549 58.000 -0.006 0.000 1.244 155 F CB 0.224 39.214 39.000 -0.017 0.000 1.063 155 F HN 0.314 nan 8.300 nan 0.000 0.582 156 R N 0.628 120.714 120.500 -0.689 0.000 2.574 156 R HA 0.444 4.894 4.340 0.184 0.000 0.288 156 R C -2.469 173.731 176.300 -0.167 0.000 1.004 156 R CA -0.665 55.167 56.100 -0.448 0.000 0.895 156 R CB 1.880 31.787 30.300 -0.654 0.000 1.191 156 R HN 0.265 nan 8.270 nan 0.000 0.444 157 Y N 3.891 124.075 120.300 -0.193 0.000 2.442 157 Y HA 0.183 4.842 4.550 0.182 0.000 0.330 157 Y C -0.531 175.313 175.900 -0.094 0.000 1.100 157 Y CA -0.673 57.346 58.100 -0.134 0.000 1.034 157 Y CB 1.590 39.985 38.460 -0.107 0.000 1.285 157 Y HN 0.842 nan 8.280 nan 0.000 0.440 158 N N 3.723 122.179 118.700 -0.407 0.000 2.708 158 N HA -0.309 4.541 4.740 0.184 0.000 0.249 158 N C -0.204 175.237 175.510 -0.115 0.000 1.097 158 N CA 1.667 54.582 53.050 -0.226 0.000 0.710 158 N CB -1.232 37.216 38.487 -0.066 0.000 1.032 158 N HN 0.820 nan 8.380 nan 0.000 0.551 159 N N -1.074 117.547 118.700 -0.131 0.000 2.754 159 N HA -0.258 4.592 4.740 0.184 0.000 0.248 159 N C -0.803 174.681 175.510 -0.043 0.000 1.093 159 N CA 1.309 54.307 53.050 -0.085 0.000 0.699 159 N CB -0.319 38.126 38.487 -0.070 0.000 1.016 159 N HN 0.539 nan 8.380 nan 0.000 0.552 160 R N 0.900 121.380 120.500 -0.033 0.000 2.500 160 R HA 0.366 4.816 4.340 0.184 0.000 0.299 160 R C -1.176 175.124 176.300 -0.001 0.000 1.038 160 R CA -0.616 55.483 56.100 -0.002 0.000 0.903 160 R CB 0.870 31.179 30.300 0.014 0.000 1.177 160 R HN 0.352 nan 8.270 nan 0.000 0.455 161 E N 3.734 123.945 120.200 0.019 0.000 2.316 161 E HA 0.177 4.637 4.350 0.184 0.000 0.275 161 E C -0.515 176.093 176.600 0.012 0.000 1.029 161 E CA -0.527 55.901 56.400 0.045 0.000 0.871 161 E CB 0.628 30.400 29.700 0.121 0.000 1.022 161 E HN 0.363 nan 8.360 nan 0.000 0.418 162 R N 4.513 125.021 120.500 0.014 0.000 2.407 162 R HA 0.374 4.824 4.340 0.184 0.000 0.303 162 R C -0.131 176.126 176.300 -0.071 0.000 0.981 162 R CA -0.723 55.356 56.100 -0.036 0.000 0.905 162 R CB 0.446 30.725 30.300 -0.035 0.000 1.099 162 R HN 0.514 nan 8.270 nan 0.000 0.459 163 L N 2.606 123.722 121.223 -0.179 0.000 2.466 163 L HA 0.357 4.807 4.340 0.184 0.000 0.257 163 L C 0.505 177.193 176.870 -0.302 0.000 1.189 163 L CA -0.488 54.174 54.840 -0.297 0.000 0.813 163 L CB 0.209 42.061 42.059 -0.345 0.000 1.118 163 L HN 0.287 nan 8.230 nan 0.000 0.471 164 L N 1.188 122.108 121.223 -0.504 0.000 2.352 164 L HA 0.421 4.871 4.340 0.184 0.000 0.269 164 L C 0.661 177.023 176.870 -0.847 0.000 1.034 164 L CA -0.403 54.085 54.840 -0.587 0.000 0.806 164 L CB 1.242 42.946 42.059 -0.592 0.000 1.244 164 L HN 0.782 nan 8.230 nan 0.000 0.447 165 N N -0.408 118.004 118.700 -0.480 0.000 2.066 165 N HA -0.026 4.824 4.740 0.184 0.000 0.232 165 N C 0.221 175.715 175.510 -0.028 0.000 1.316 165 N CA -0.433 52.450 53.050 -0.278 0.000 0.847 165 N CB 0.675 39.065 38.487 -0.162 0.000 1.165 165 N HN 0.429 nan 8.380 nan 0.000 0.471 166 K N 1.923 122.309 120.400 -0.022 0.000 2.419 166 K HA 0.088 4.518 4.320 0.184 0.000 0.282 166 K C -0.253 176.445 176.600 0.164 0.000 1.056 166 K CA 0.093 56.410 56.287 0.050 0.000 1.035 166 K CB 0.519 33.032 32.500 0.021 0.000 0.921 166 K HN 0.173 nan 8.250 nan 0.000 0.472 167 M N 5.271 124.960 119.600 0.148 0.000 2.184 167 M HA 0.109 4.699 4.480 0.184 0.000 0.351 167 M C -0.061 176.287 176.300 0.080 0.000 1.395 167 M CA -0.293 55.088 55.300 0.135 0.000 1.117 167 M CB 0.175 32.813 32.600 0.063 0.000 1.708 167 M HN 0.826 nan 8.290 nan 0.000 0.468 168 C N 1.263 120.610 119.300 0.079 0.000 3.295 168 C HA 1.008 5.578 4.460 0.184 0.000 0.341 168 C C 0.046 175.067 174.990 0.051 0.000 1.418 168 C CA 0.199 59.247 59.018 0.050 0.000 1.240 168 C CB 1.102 28.868 27.740 0.045 0.000 1.562 168 C HN 1.171 nan 8.230 nan 0.000 0.457 169 G N 0.459 109.286 108.800 0.045 0.000 2.337 169 G HA2 0.400 4.470 3.960 0.184 0.000 0.197 169 G HA3 0.400 4.470 3.960 0.184 0.000 0.197 169 G C -0.746 174.189 174.900 0.059 0.000 1.238 169 G CA 0.028 45.163 45.100 0.059 0.000 1.119 169 G HN 1.689 nan 8.290 nan 0.000 0.514 170 T N 1.551 116.165 114.554 0.101 0.000 2.847 170 T HA 0.517 4.977 4.350 0.184 0.000 0.291 170 T C 1.771 176.592 174.700 0.202 0.000 0.998 170 T CA -0.244 61.940 62.100 0.141 0.000 0.967 170 T CB 1.430 70.390 68.868 0.154 0.000 0.954 170 T HN 0.605 nan 8.240 nan 0.000 0.441 171 L N 3.850 125.151 121.223 0.129 0.000 2.034 171 L HA -0.126 4.324 4.340 0.184 0.000 0.217 171 L C -0.399 176.553 176.870 0.138 0.000 1.077 171 L CA 1.739 56.640 54.840 0.101 0.000 0.769 171 L CB -1.085 41.008 42.059 0.058 0.000 0.890 171 L HN 0.471 nan 8.230 nan 0.000 0.435 172 P HA -0.165 nan 4.420 nan 0.000 0.228 172 P C 0.627 177.836 177.300 -0.151 0.000 1.151 172 P CA 1.505 64.588 63.100 -0.029 0.000 0.770 172 P CB -0.070 31.493 31.700 -0.228 0.000 0.786 173 Y N -2.183 118.224 120.300 0.177 0.000 2.444 173 Y HA 0.201 4.760 4.550 0.015 0.000 0.249 173 Y C 1.297 177.376 175.900 0.299 0.000 1.134 173 Y CA -0.358 57.880 58.100 0.229 0.000 1.261 173 Y CB 0.252 38.791 38.460 0.131 0.000 1.143 173 Y HN -0.285 nan 8.280 nan 0.000 0.523 174 V N 1.215 121.290 119.914 0.269 0.000 2.732 174 V HA 0.610 4.840 4.120 0.184 0.000 0.297 174 V C 0.309 176.230 176.094 -0.288 0.000 1.060 174 V CA -0.844 61.478 62.300 0.037 0.000 1.038 174 V CB 0.935 32.741 31.823 -0.029 0.000 1.003 174 V HN 0.216 nan 8.190 nan 0.000 0.481 175 A N 7.837 130.311 122.820 -0.576 0.000 2.322 175 A HA 0.563 4.993 4.320 0.184 0.000 0.269 175 A C -1.233 175.758 177.584 -0.987 0.000 1.094 175 A CA -1.114 50.148 52.037 -1.291 0.000 0.807 175 A CB 0.276 18.793 19.000 -0.805 0.000 1.047 175 A HN 0.733 nan 8.150 nan 0.000 0.487 176 P HA -0.228 nan 4.420 nan 0.000 0.216 176 P C 1.009 178.028 177.300 -0.470 0.000 1.150 176 P CA 1.638 64.329 63.100 -0.683 0.000 0.837 176 P CB 0.027 31.383 31.700 -0.574 0.000 0.786 177 E N 0.854 120.783 120.200 -0.452 0.000 2.204 177 E HA -0.163 4.297 4.350 0.184 0.000 0.195 177 E C 1.867 178.174 176.600 -0.488 0.000 0.990 177 E CA 1.129 57.328 56.400 -0.335 0.000 0.821 177 E CB -1.080 28.486 29.700 -0.224 0.000 0.750 177 E HN 0.267 nan 8.360 nan 0.000 0.477 178 L N -0.599 120.185 121.223 -0.733 0.000 2.446 178 L HA 0.164 4.614 4.340 0.184 0.000 0.219 178 L C 1.999 178.625 176.870 -0.405 0.000 1.116 178 L CA 0.953 55.227 54.840 -0.942 0.000 0.844 178 L CB -0.568 40.719 42.059 -1.286 0.000 0.970 178 L HN 0.004 nan 8.230 nan 0.000 0.457 179 L N -0.589 120.443 121.223 -0.318 0.000 2.313 179 L HA 0.053 4.503 4.340 0.184 0.000 0.214 179 L C 1.880 178.671 176.870 -0.131 0.000 1.119 179 L CA 0.888 55.613 54.840 -0.191 0.000 0.809 179 L CB -0.353 41.588 42.059 -0.197 0.000 0.933 179 L HN 0.286 nan 8.230 nan 0.000 0.449 180 K N -0.723 119.593 120.400 -0.139 0.000 2.402 180 K HA 0.258 4.688 4.320 0.184 0.000 0.204 180 K C 0.178 176.764 176.600 -0.023 0.000 1.056 180 K CA -0.063 56.178 56.287 -0.076 0.000 1.069 180 K CB 0.859 33.307 32.500 -0.086 0.000 0.888 180 K HN 0.070 nan 8.250 nan 0.000 0.546 181 R N 0.574 121.082 120.500 0.012 0.000 2.628 181 R HA 0.318 4.768 4.340 0.184 0.000 0.288 181 R C 0.349 176.758 176.300 0.182 0.000 0.980 181 R CA -0.529 55.630 56.100 0.099 0.000 0.891 181 R CB 1.820 32.208 30.300 0.147 0.000 1.188 181 R HN -0.047 nan 8.270 nan 0.000 0.450 182 R N 1.258 121.825 120.500 0.111 0.000 2.080 182 R HA -0.111 4.339 4.340 0.184 0.000 0.236 182 R C -0.154 176.186 176.300 0.067 0.000 1.137 182 R CA 1.752 57.897 56.100 0.075 0.000 0.943 182 R CB 0.347 30.663 30.300 0.028 0.000 0.846 182 R HN 0.564 nan 8.270 nan 0.000 0.431 183 E N -1.530 118.698 120.200 0.046 0.000 2.367 183 E HA 0.354 4.814 4.350 0.184 0.000 0.273 183 E C -1.494 175.106 176.600 0.000 0.000 0.903 183 E CA -0.764 55.552 56.400 -0.141 0.000 0.764 183 E CB 2.184 31.779 29.700 -0.175 0.000 1.252 183 E HN 0.101 nan 8.360 nan 0.000 0.446 184 F N -2.226 117.698 119.950 -0.043 0.000 2.678 184 F HA 0.401 5.041 4.527 0.188 0.000 0.308 184 F C -0.664 175.117 175.800 -0.031 0.000 1.118 184 F CA -1.129 56.870 58.000 -0.001 0.000 0.959 184 F CB 0.756 39.754 39.000 -0.003 0.000 1.305 184 F HN 0.312 nan 8.300 nan 0.000 0.443 185 H N 1.147 120.306 119.070 0.148 0.000 2.652 185 H HA 0.429 5.094 4.556 0.182 0.000 0.349 185 H C 0.678 176.030 175.328 0.040 0.000 1.099 185 H CA 0.344 56.418 56.048 0.044 0.000 1.417 185 H CB 1.983 31.756 29.762 0.018 0.000 1.457 185 H HN 0.958 nan 8.280 nan 0.000 0.568 186 A N 3.467 126.256 122.820 -0.050 0.000 1.930 186 A HA -0.143 4.287 4.320 0.184 0.000 0.217 186 A C 2.115 179.517 177.584 -0.304 0.000 1.175 186 A CA 1.298 53.208 52.037 -0.212 0.000 0.627 186 A CB -0.211 18.485 19.000 -0.507 0.000 0.815 186 A HN 0.804 nan 8.150 nan 0.000 0.443 187 E N -0.430 119.489 120.200 -0.468 0.000 2.028 187 E HA -0.125 4.335 4.350 0.184 0.000 0.191 187 E C -0.601 175.969 176.600 -0.051 0.000 0.988 187 E CA 1.319 57.435 56.400 -0.473 0.000 0.799 187 E CB -0.870 28.519 29.700 -0.517 0.000 0.755 187 E HN 0.416 nan 8.360 nan 0.000 0.447 188 P HA -0.178 nan 4.420 nan 0.000 0.217 188 P C 1.322 178.728 177.300 0.176 0.000 1.148 188 P CA 1.050 64.222 63.100 0.120 0.000 0.834 188 P CB 0.075 31.836 31.700 0.102 0.000 0.783 189 V N 0.123 120.112 119.914 0.125 0.000 2.358 189 V HA -0.206 4.024 4.120 0.184 0.000 0.246 189 V C 1.913 178.134 176.094 0.212 0.000 1.047 189 V CA 2.055 64.427 62.300 0.120 0.000 1.035 189 V CB -1.122 30.744 31.823 0.071 0.000 0.658 189 V HN 0.104 nan 8.190 nan 0.000 0.452 190 D N -0.073 120.454 120.400 0.211 0.000 2.178 190 D HA -0.103 4.647 4.640 0.184 0.000 0.202 190 D C 2.163 178.611 176.300 0.247 0.000 0.974 190 D CA 0.953 55.095 54.000 0.238 0.000 0.841 190 D CB -0.139 40.835 40.800 0.290 0.000 0.953 190 D HN 0.303 nan 8.370 nan 0.000 0.478 191 V N 0.767 120.842 119.914 0.269 0.000 2.343 191 V HA -0.196 4.035 4.120 0.184 0.000 0.247 191 V C 2.171 178.450 176.094 0.309 0.000 1.051 191 V CA 1.249 63.706 62.300 0.260 0.000 1.036 191 V CB -0.363 31.601 31.823 0.235 0.000 0.654 191 V HN 0.393 nan 8.190 nan 0.000 0.451 192 W N 1.545 122.937 121.300 0.154 0.000 2.354 192 W HA -0.236 4.558 4.660 0.223 0.000 0.315 192 W C 2.806 179.433 176.519 0.180 0.000 1.206 192 W CA 2.571 60.015 57.345 0.165 0.000 1.290 192 W CB -0.606 28.935 29.460 0.136 0.000 1.152 192 W HN 0.510 nan 8.180 nan 0.000 0.489 193 S N 0.229 116.226 115.700 0.495 0.000 2.383 193 S HA -0.253 4.327 4.470 0.184 0.000 0.229 193 S C 1.965 176.732 174.600 0.279 0.000 1.030 193 S CA 1.643 60.085 58.200 0.404 0.000 1.002 193 S CB -1.388 62.008 63.200 0.327 0.000 0.829 193 S HN 0.280 nan 8.310 nan 0.000 0.467 194 C N 1.842 121.282 119.300 0.233 0.000 2.422 194 C HA 0.119 4.689 4.460 0.184 0.000 0.279 194 C C 2.949 178.144 174.990 0.341 0.000 1.305 194 C CA 0.478 59.650 59.018 0.258 0.000 1.757 194 C CB -1.896 25.969 27.740 0.208 0.000 1.962 194 C HN 0.804 nan 8.230 nan 0.000 0.499 195 G N 0.064 108.974 108.800 0.184 0.000 2.453 195 G HA2 -0.007 4.063 3.960 0.184 0.000 0.215 195 G HA3 -0.007 4.063 3.960 0.184 0.000 0.215 195 G C 1.388 176.212 174.900 -0.127 0.000 1.147 195 G CA 0.294 45.404 45.100 0.018 0.000 0.802 195 G HN 0.356 nan 8.290 nan 0.000 0.535 196 I N 1.222 121.717 120.570 -0.126 0.000 2.286 196 I HA -0.097 4.184 4.170 0.184 0.000 0.248 196 I C 2.884 178.962 176.117 -0.066 0.000 1.115 196 I CA 0.685 61.863 61.300 -0.202 0.000 1.392 196 I CB -0.991 36.919 38.000 -0.151 0.000 1.065 196 I HN 0.012 nan 8.210 nan 0.000 0.418 197 V N 0.822 120.821 119.914 0.142 0.000 2.343 197 V HA -0.256 3.974 4.120 0.184 0.000 0.247 197 V C 2.541 178.675 176.094 0.066 0.000 1.051 197 V CA 1.440 63.844 62.300 0.172 0.000 1.036 197 V CB -0.620 31.320 31.823 0.195 0.000 0.654 197 V HN 0.316 nan 8.190 nan 0.000 0.451 198 L N -0.084 121.171 121.223 0.054 0.000 2.046 198 L HA -0.147 4.303 4.340 0.184 0.000 0.208 198 L C 2.426 179.180 176.870 -0.193 0.000 1.077 198 L CA 2.456 57.248 54.840 -0.080 0.000 0.747 198 L CB -1.108 40.774 42.059 -0.295 0.000 0.896 198 L HN 0.348 nan 8.230 nan 0.000 0.432 199 T N 0.039 114.450 114.554 -0.238 0.000 2.652 199 T HA -0.205 4.255 4.350 0.184 0.000 0.267 199 T C 1.932 176.448 174.700 -0.307 0.000 1.039 199 T CA 1.606 63.508 62.100 -0.329 0.000 1.153 199 T CB -0.647 67.951 68.868 -0.450 0.000 0.863 199 T HN 0.551 nan 8.240 nan 0.000 0.428 200 A N 1.452 124.123 122.820 -0.250 0.000 1.917 200 A HA -0.140 4.290 4.320 0.184 0.000 0.219 200 A C 2.351 179.828 177.584 -0.177 0.000 1.182 200 A CA 1.837 53.746 52.037 -0.214 0.000 0.633 200 A CB -0.738 18.193 19.000 -0.114 0.000 0.819 200 A HN 0.481 nan 8.150 nan 0.000 0.448 201 M N -1.091 118.436 119.600 -0.121 0.000 2.296 201 M HA 0.012 4.602 4.480 0.184 0.000 0.265 201 M C 1.499 177.745 176.300 -0.089 0.000 1.064 201 M CA 1.078 56.336 55.300 -0.070 0.000 1.109 201 M CB -0.214 32.398 32.600 0.021 0.000 1.396 201 M HN 0.351 nan 8.290 nan 0.000 0.430 202 L N -1.365 119.767 121.223 -0.151 0.000 2.607 202 L HA 0.166 4.616 4.340 0.184 0.000 0.228 202 L C 1.728 178.493 176.870 -0.176 0.000 1.123 202 L CA 0.008 54.752 54.840 -0.160 0.000 0.890 202 L CB -0.050 41.871 42.059 -0.229 0.000 1.103 202 L HN 0.193 nan 8.230 nan 0.000 0.468 203 A N -1.368 121.327 122.820 -0.208 0.000 2.425 203 A HA 0.441 4.871 4.320 0.184 0.000 0.201 203 A C 1.511 178.963 177.584 -0.220 0.000 1.431 203 A CA 0.589 52.484 52.037 -0.237 0.000 1.066 203 A CB 0.395 19.191 19.000 -0.340 0.000 1.318 203 A HN 0.286 nan 8.150 nan 0.000 0.534 204 G N 0.504 109.179 108.800 -0.209 0.000 2.179 204 G HA2 -0.231 3.839 3.960 0.184 0.000 0.257 204 G HA3 -0.231 3.839 3.960 0.184 0.000 0.257 204 G C -0.099 174.666 174.900 -0.226 0.000 1.010 204 G CA 1.176 46.154 45.100 -0.204 0.000 0.736 204 G HN 1.453 nan 8.290 nan 0.000 0.513 205 E N -1.190 118.846 120.200 -0.273 0.000 2.392 205 E HA 0.634 5.094 4.350 0.184 0.000 0.279 205 E C -1.184 175.187 176.600 -0.383 0.000 0.964 205 E CA -1.390 54.836 56.400 -0.291 0.000 0.777 205 E CB 0.884 30.419 29.700 -0.276 0.000 1.249 205 E HN 0.041 nan 8.360 nan 0.000 0.449 206 L N 3.580 124.584 121.223 -0.365 0.000 2.326 206 L HA 0.336 4.786 4.340 0.184 0.000 0.278 206 L C -1.388 175.139 176.870 -0.571 0.000 1.092 206 L CA -2.332 52.216 54.840 -0.486 0.000 0.810 206 L CB 0.518 42.338 42.059 -0.398 0.000 1.153 206 L HN 0.652 nan 8.230 nan 0.000 0.439 207 P HA -0.044 nan 4.420 nan 0.000 0.217 207 P C -0.790 176.283 177.300 -0.379 0.000 1.154 207 P CA 0.890 63.491 63.100 -0.832 0.000 0.841 207 P CB 0.184 31.055 31.700 -1.381 0.000 0.788 208 W N -1.773 119.482 121.300 -0.076 0.000 3.031 208 W HA 0.476 5.259 4.660 0.205 0.000 0.337 208 W C 0.149 176.638 176.519 -0.050 0.000 1.187 208 W CA -0.894 56.446 57.345 -0.008 0.000 1.166 208 W CB -0.327 29.193 29.460 0.100 0.000 1.437 208 W HN -0.401 nan 8.180 nan 0.000 0.551 209 D N 0.596 121.142 120.400 0.243 0.000 2.178 209 D HA -0.110 4.641 4.640 0.184 0.000 0.202 209 D C 0.332 176.744 176.300 0.186 0.000 0.974 209 D CA 1.561 55.648 54.000 0.145 0.000 0.841 209 D CB 0.252 41.110 40.800 0.097 0.000 0.953 209 D HN 0.567 nan 8.370 nan 0.000 0.478 210 Q N -1.390 118.551 119.800 0.234 0.000 2.479 210 Q HA 0.299 4.750 4.340 0.184 0.000 0.276 210 Q C -3.073 172.752 176.000 -0.292 0.000 0.989 210 Q CA -1.612 54.235 55.803 0.074 0.000 0.864 210 Q CB 2.029 30.755 28.738 -0.020 0.000 1.444 210 Q HN -0.201 nan 8.270 nan 0.000 0.388 211 P HA 0.004 nan 4.420 nan 0.000 0.230 211 P C -0.730 175.990 177.300 -0.967 0.000 1.791 211 P CA 0.348 62.570 63.100 -1.463 0.000 1.020 211 P CB -0.141 30.827 31.700 -1.221 0.000 1.977 212 S N 0.179 115.573 115.700 -0.510 0.000 2.526 212 S HA 0.304 4.884 4.470 0.184 0.000 0.293 212 S C 0.793 175.400 174.600 0.011 0.000 1.092 212 S CA -0.676 57.404 58.200 -0.199 0.000 0.980 212 S CB 1.374 64.494 63.200 -0.133 0.000 1.048 212 S HN -0.064 nan 8.310 nan 0.000 0.483 213 D N 2.274 122.709 120.400 0.059 0.000 2.280 213 D HA -0.131 4.619 4.640 0.184 0.000 0.206 213 D C 1.598 177.932 176.300 0.056 0.000 0.988 213 D CA 1.824 55.873 54.000 0.082 0.000 0.886 213 D CB -0.347 40.477 40.800 0.040 0.000 0.914 213 D HN 0.716 nan 8.370 nan 0.000 0.473 214 S N -0.819 114.901 115.700 0.034 0.000 2.743 214 S HA 0.098 4.679 4.470 0.184 0.000 0.230 214 S C 0.393 175.023 174.600 0.050 0.000 0.950 214 S CA -0.763 57.457 58.200 0.033 0.000 0.976 214 S CB -0.447 62.762 63.200 0.015 0.000 0.779 214 S HN 0.241 nan 8.310 nan 0.000 0.487 215 C N 1.865 121.212 119.300 0.078 0.000 2.321 215 C HA 0.519 5.089 4.460 0.184 0.000 0.323 215 C C 1.508 176.587 174.990 0.148 0.000 1.191 215 C CA -0.529 58.554 59.018 0.110 0.000 1.455 215 C CB 0.597 28.404 27.740 0.111 0.000 2.083 215 C HN 0.680 nan 8.230 nan 0.000 0.442 216 Q N 2.763 122.639 119.800 0.127 0.000 2.062 216 Q HA -0.203 4.248 4.340 0.184 0.000 0.209 216 Q C 1.638 177.742 176.000 0.173 0.000 0.996 216 Q CA 2.500 58.376 55.803 0.122 0.000 0.859 216 Q CB 0.066 28.863 28.738 0.099 0.000 0.920 216 Q HN 0.883 nan 8.270 nan 0.000 0.415 217 E N -1.157 119.186 120.200 0.239 0.000 2.118 217 E HA -0.178 4.283 4.350 0.184 0.000 0.195 217 E C 1.656 178.555 176.600 0.498 0.000 0.992 217 E CA 1.297 57.907 56.400 0.351 0.000 0.804 217 E CB -0.516 29.419 29.700 0.392 0.000 0.741 217 E HN 0.498 nan 8.360 nan 0.000 0.458 218 Y N 0.833 121.298 120.300 0.275 0.000 2.242 218 Y HA -0.158 4.499 4.550 0.178 0.000 0.291 218 Y C 2.128 178.075 175.900 0.079 0.000 1.137 218 Y CA 1.431 59.531 58.100 -0.000 0.000 1.181 218 Y CB -0.170 38.012 38.460 -0.463 0.000 0.989 218 Y HN -0.054 nan 8.280 nan 0.000 0.527 219 S N -0.032 115.665 115.700 -0.006 0.000 2.406 219 S HA -0.144 4.436 4.470 0.184 0.000 0.228 219 S C 1.462 176.031 174.600 -0.051 0.000 1.020 219 S CA 1.170 59.320 58.200 -0.083 0.000 0.965 219 S CB -0.271 62.929 63.200 -0.000 0.000 0.798 219 S HN 0.499 nan 8.310 nan 0.000 0.488 220 D N 0.670 121.106 120.400 0.060 0.000 2.144 220 D HA -0.113 4.637 4.640 0.184 0.000 0.199 220 D C 1.418 177.772 176.300 0.090 0.000 0.984 220 D CA 0.650 54.699 54.000 0.082 0.000 0.834 220 D CB -0.242 40.647 40.800 0.149 0.000 0.955 220 D HN 0.566 nan 8.370 nan 0.000 0.465 221 W N 1.926 123.206 121.300 -0.034 0.000 2.409 221 W HA -0.115 4.684 4.660 0.231 0.000 0.299 221 W C 1.519 177.884 176.519 -0.255 0.000 1.203 221 W CA 0.782 58.048 57.345 -0.131 0.000 1.298 221 W CB 0.052 29.593 29.460 0.136 0.000 1.127 221 W HN -0.061 nan 8.180 nan 0.000 0.528 222 K N 0.578 120.702 120.400 -0.460 0.000 2.148 222 K HA -0.169 4.261 4.320 0.184 0.000 0.204 222 K C 1.415 177.791 176.600 -0.374 0.000 1.050 222 K CA 1.442 57.422 56.287 -0.510 0.000 0.942 222 K CB -0.394 31.855 32.500 -0.418 0.000 0.724 222 K HN 0.170 nan 8.250 nan 0.000 0.446 223 E N 1.150 121.193 120.200 -0.261 0.000 2.438 223 E HA -0.057 4.403 4.350 0.184 0.000 0.192 223 E C -0.614 175.871 176.600 -0.193 0.000 1.110 223 E CA 0.004 56.298 56.400 -0.177 0.000 0.893 223 E CB -0.100 29.546 29.700 -0.090 0.000 0.990 223 E HN 0.097 nan 8.360 nan 0.000 0.490 224 K N 0.124 120.325 120.400 -0.332 0.000 3.003 224 K HA -0.258 4.172 4.320 0.184 0.000 0.257 224 K C -0.575 175.924 176.600 -0.169 0.000 0.958 224 K CA 0.760 56.852 56.287 -0.324 0.000 0.707 224 K CB -1.606 30.729 32.500 -0.275 0.000 1.279 224 K HN 0.128 nan 8.250 nan 0.000 0.479 225 K N 1.017 121.314 120.400 -0.172 0.000 2.737 225 K HA 0.034 4.464 4.320 0.184 0.000 0.251 225 K C 0.526 176.896 176.600 -0.384 0.000 1.280 225 K CA 0.450 56.570 56.287 -0.278 0.000 1.219 225 K CB -0.107 32.203 32.500 -0.315 0.000 1.587 225 K HN 0.362 nan 8.250 nan 0.000 0.279 226 T N -2.182 112.296 114.554 -0.127 0.000 3.324 226 T HA -0.011 4.449 4.350 0.184 0.000 0.250 226 T C 0.915 175.708 174.700 0.157 0.000 1.059 226 T CA -0.293 61.857 62.100 0.083 0.000 0.951 226 T CB -0.514 68.406 68.868 0.088 0.000 1.030 226 T HN 0.492 nan 8.240 nan 0.000 0.576 227 Y N -0.144 120.261 120.300 0.175 0.000 2.457 227 Y HA 0.592 5.256 4.550 0.189 0.000 0.263 227 Y C 0.250 176.227 175.900 0.128 0.000 1.164 227 Y CA -1.547 56.628 58.100 0.125 0.000 1.274 227 Y CB -0.425 38.082 38.460 0.078 0.000 1.097 227 Y HN 0.139 nan 8.280 nan 0.000 0.523 228 L N 1.445 122.571 121.223 -0.162 0.000 2.399 228 L HA 0.284 4.734 4.340 0.184 0.000 0.265 228 L C 0.073 176.948 176.870 0.009 0.000 1.089 228 L CA -0.953 53.877 54.840 -0.018 0.000 0.802 228 L CB 0.409 42.425 42.059 -0.071 0.000 1.180 228 L HN 0.108 nan 8.230 nan 0.000 0.454 229 N N 1.893 120.550 118.700 -0.070 0.000 2.395 229 N HA 0.027 4.877 4.740 0.184 0.000 0.246 229 N C -1.726 173.523 175.510 -0.435 0.000 1.246 229 N CA -0.919 51.996 53.050 -0.226 0.000 0.879 229 N CB 0.580 38.957 38.487 -0.184 0.000 1.098 229 N HN 0.354 nan 8.380 nan 0.000 0.444 230 P HA 0.020 nan 4.420 nan 0.000 0.229 230 P C 0.609 177.508 177.300 -0.669 0.000 1.160 230 P CA 0.815 63.421 63.100 -0.823 0.000 0.777 230 P CB 0.059 31.074 31.700 -1.142 0.000 0.814 231 W N 2.005 123.231 121.300 -0.123 0.000 2.402 231 W HA -0.081 4.670 4.660 0.151 0.000 0.286 231 W C 2.073 178.555 176.519 -0.062 0.000 1.221 231 W CA 0.723 58.011 57.345 -0.095 0.000 1.257 231 W CB -1.059 28.404 29.460 0.004 0.000 1.120 231 W HN 0.034 nan 8.180 nan 0.000 0.551 232 K N 1.295 121.754 120.400 0.099 0.000 2.280 232 K HA -0.073 4.357 4.320 0.184 0.000 0.202 232 K C 1.380 177.988 176.600 0.014 0.000 1.047 232 K CA 1.309 57.642 56.287 0.078 0.000 0.942 232 K CB -0.506 32.041 32.500 0.079 0.000 0.739 232 K HN 0.140 nan 8.250 nan 0.000 0.457 233 K N 0.696 121.067 120.400 -0.049 0.000 2.486 233 K HA 0.115 4.546 4.320 0.184 0.000 0.194 233 K C 0.241 176.795 176.600 -0.076 0.000 1.033 233 K CA 0.374 56.616 56.287 -0.075 0.000 1.004 233 K CB -0.007 32.416 32.500 -0.128 0.000 0.798 233 K HN 0.205 nan 8.250 nan 0.000 0.495 234 I N 1.326 121.863 120.570 -0.056 0.000 2.404 234 I HA 0.063 4.343 4.170 0.184 0.000 0.293 234 I C -0.126 175.962 176.117 -0.049 0.000 0.992 234 I CA -0.987 60.264 61.300 -0.082 0.000 1.149 234 I CB 1.587 39.532 38.000 -0.092 0.000 1.315 234 I HN -0.028 nan 8.210 nan 0.000 0.446 235 D N 3.072 123.424 120.400 -0.081 0.000 2.368 235 D HA 0.002 4.752 4.640 0.184 0.000 0.240 235 D C 1.350 177.624 176.300 -0.044 0.000 1.169 235 D CA 0.184 54.159 54.000 -0.042 0.000 0.906 235 D CB 1.141 41.926 40.800 -0.025 0.000 1.187 235 D HN 0.566 nan 8.370 nan 0.000 0.435 236 S N 2.112 117.817 115.700 0.008 0.000 2.382 236 S HA -0.197 4.383 4.470 0.184 0.000 0.228 236 S C 2.013 176.627 174.600 0.025 0.000 1.027 236 S CA 0.936 59.156 58.200 0.032 0.000 0.991 236 S CB -0.652 62.578 63.200 0.050 0.000 0.823 236 S HN 0.550 nan 8.310 nan 0.000 0.469 237 A N 3.561 126.402 122.820 0.035 0.000 1.851 237 A HA 0.043 4.473 4.320 0.184 0.000 0.216 237 A C 0.405 177.968 177.584 -0.036 0.000 1.195 237 A CA 1.601 53.695 52.037 0.095 0.000 0.622 237 A CB -1.856 17.301 19.000 0.262 0.000 0.831 237 A HN 0.602 nan 8.150 nan 0.000 0.444 238 P HA -0.130 nan 4.420 nan 0.000 0.219 238 P C 1.658 178.725 177.300 -0.388 0.000 1.146 238 P CA 0.817 63.404 63.100 -0.855 0.000 0.808 238 P CB -0.154 30.686 31.700 -1.435 0.000 0.779 239 L N -0.821 120.281 121.223 -0.201 0.000 2.156 239 L HA -0.063 4.387 4.340 0.184 0.000 0.208 239 L C 2.365 179.263 176.870 0.047 0.000 1.095 239 L CA 1.319 56.120 54.840 -0.065 0.000 0.770 239 L CB -0.603 41.470 42.059 0.023 0.000 0.914 239 L HN -0.059 nan 8.230 nan 0.000 0.439 240 A N -0.526 122.358 122.820 0.107 0.000 2.014 240 A HA -0.180 4.250 4.320 0.184 0.000 0.218 240 A C 2.037 179.712 177.584 0.153 0.000 1.163 240 A CA 1.213 53.363 52.037 0.188 0.000 0.652 240 A CB -0.422 18.653 19.000 0.126 0.000 0.808 240 A HN 0.415 nan 8.150 nan 0.000 0.449 241 L N -0.248 121.031 121.223 0.092 0.000 2.044 241 L HA -0.003 4.448 4.340 0.184 0.000 0.205 241 L C 2.128 179.031 176.870 0.056 0.000 1.075 241 L CA 1.633 56.534 54.840 0.100 0.000 0.747 241 L CB -0.655 41.477 42.059 0.122 0.000 0.903 241 L HN 0.344 nan 8.230 nan 0.000 0.435 242 L N -0.662 120.538 121.223 -0.040 0.000 2.189 242 L HA -0.249 4.201 4.340 0.184 0.000 0.214 242 L C 2.637 179.553 176.870 0.076 0.000 1.097 242 L CA 1.007 55.808 54.840 -0.065 0.000 0.764 242 L CB -0.954 41.007 42.059 -0.162 0.000 0.900 242 L HN 0.443 nan 8.230 nan 0.000 0.436 243 H N 0.449 119.610 119.070 0.151 0.000 2.423 243 H HA -0.094 4.578 4.556 0.193 0.000 0.297 243 H C 2.131 177.509 175.328 0.083 0.000 1.075 243 H CA 1.210 57.326 56.048 0.113 0.000 1.342 243 H CB 0.213 29.953 29.762 -0.035 0.000 1.395 243 H HN 0.384 nan 8.280 nan 0.000 0.530 244 K N -0.092 120.428 120.400 0.200 0.000 2.186 244 K HA 0.036 4.466 4.320 0.184 0.000 0.202 244 K C 2.206 178.896 176.600 0.151 0.000 1.052 244 K CA 0.548 56.924 56.287 0.148 0.000 0.965 244 K CB 0.456 33.032 32.500 0.128 0.000 0.746 244 K HN 0.178 nan 8.250 nan 0.000 0.457 245 I N 1.068 121.718 120.570 0.133 0.000 2.277 245 I HA -0.156 4.124 4.170 0.184 0.000 0.243 245 I C 1.165 177.317 176.117 0.058 0.000 1.094 245 I CA 0.880 62.246 61.300 0.109 0.000 1.393 245 I CB 0.023 38.060 38.000 0.061 0.000 1.078 245 I HN 0.017 nan 8.210 nan 0.000 0.417 246 L N 2.268 123.476 121.223 -0.026 0.000 2.873 246 L HA 0.167 4.618 4.340 0.184 0.000 0.236 246 L C -0.384 176.698 176.870 0.353 0.000 1.375 246 L CA -0.358 54.351 54.840 -0.219 0.000 1.239 246 L CB -0.493 41.362 42.059 -0.340 0.000 1.603 246 L HN -0.041 nan 8.230 nan 0.000 0.430 247 V N 0.773 120.921 119.914 0.390 0.000 2.432 247 V HA -0.010 4.220 4.120 0.184 0.000 0.271 247 V C 1.427 177.826 176.094 0.508 0.000 1.046 247 V CA -0.168 62.352 62.300 0.368 0.000 0.945 247 V CB 1.614 33.574 31.823 0.228 0.000 0.992 247 V HN 0.569 nan 8.190 nan 0.000 0.471 248 E N 5.015 125.462 120.200 0.411 0.000 2.077 248 E HA -0.207 4.253 4.350 0.184 0.000 0.193 248 E C 1.182 177.880 176.600 0.162 0.000 0.989 248 E CA 1.163 57.764 56.400 0.336 0.000 0.800 248 E CB 0.026 29.873 29.700 0.246 0.000 0.746 248 E HN 0.701 nan 8.360 nan 0.000 0.452 249 N N 0.988 119.768 118.700 0.134 0.000 2.405 249 N HA 0.036 4.886 4.740 0.184 0.000 0.260 249 N C -1.889 173.678 175.510 0.095 0.000 1.152 249 N CA -2.031 51.068 53.050 0.081 0.000 0.948 249 N CB 1.356 39.878 38.487 0.060 0.000 1.111 249 N HN 0.029 nan 8.380 nan 0.000 0.485 250 P HA -0.036 nan 4.420 nan 0.000 0.223 250 P C 0.674 178.001 177.300 0.046 0.000 1.151 250 P CA 0.865 64.010 63.100 0.075 0.000 0.787 250 P CB 0.360 32.092 31.700 0.053 0.000 0.788 251 S N 0.160 115.875 115.700 0.024 0.000 2.414 251 S HA 0.055 4.635 4.470 0.184 0.000 0.227 251 S C 2.087 176.700 174.600 0.021 0.000 1.022 251 S CA 0.980 59.179 58.200 -0.002 0.000 0.958 251 S CB -0.636 62.560 63.200 -0.007 0.000 0.797 251 S HN 0.193 nan 8.310 nan 0.000 0.493 252 A N 1.287 124.134 122.820 0.045 0.000 2.123 252 A HA 0.158 4.589 4.320 0.184 0.000 0.214 252 A C 1.198 178.829 177.584 0.079 0.000 1.152 252 A CA 0.032 52.100 52.037 0.053 0.000 0.728 252 A CB -0.207 18.824 19.000 0.052 0.000 0.814 252 A HN 0.361 nan 8.150 nan 0.000 0.464 253 R N 0.043 120.607 120.500 0.107 0.000 2.694 253 R HA 0.328 4.778 4.340 0.184 0.000 0.268 253 R C -0.075 176.296 176.300 0.118 0.000 1.061 253 R CA -0.310 55.879 56.100 0.148 0.000 1.133 253 R CB 0.211 30.634 30.300 0.206 0.000 1.020 253 R HN 0.402 nan 8.270 nan 0.000 0.475 254 I N 2.631 123.278 120.570 0.129 0.000 2.754 254 I HA -0.012 4.268 4.170 0.184 0.000 0.285 254 I C 0.358 176.537 176.117 0.103 0.000 1.166 254 I CA 0.380 61.744 61.300 0.106 0.000 1.417 254 I CB 0.925 38.995 38.000 0.117 0.000 1.382 254 I HN 0.814 nan 8.210 nan 0.000 0.588 255 T N 3.722 118.322 114.554 0.076 0.000 2.927 255 T HA 0.367 4.827 4.350 0.184 0.000 0.281 255 T C 1.240 175.978 174.700 0.062 0.000 0.998 255 T CA -0.641 61.502 62.100 0.072 0.000 1.019 255 T CB 1.382 70.281 68.868 0.052 0.000 1.061 255 T HN 0.536 nan 8.240 nan 0.000 0.518 256 I N 1.268 121.877 120.570 0.065 0.000 2.208 256 I HA -0.038 4.242 4.170 0.184 0.000 0.245 256 I C -0.753 175.348 176.117 -0.027 0.000 1.097 256 I CA 0.974 62.288 61.300 0.024 0.000 1.363 256 I CB -1.104 36.922 38.000 0.043 0.000 1.051 256 I HN 0.554 nan 8.210 nan 0.000 0.413 257 P HA -0.170 nan 4.420 nan 0.000 0.216 257 P C 0.951 178.229 177.300 -0.037 0.000 1.153 257 P CA 1.532 64.620 63.100 -0.020 0.000 0.858 257 P CB -0.030 31.674 31.700 0.007 0.000 0.789 258 D N -1.186 119.207 120.400 -0.012 0.000 2.183 258 D HA -0.038 4.712 4.640 0.184 0.000 0.203 258 D C 1.976 178.262 176.300 -0.022 0.000 0.969 258 D CA 0.673 54.670 54.000 -0.004 0.000 0.842 258 D CB -0.599 40.217 40.800 0.026 0.000 0.957 258 D HN 0.187 nan 8.370 nan 0.000 0.484 259 I N 0.778 121.325 120.570 -0.039 0.000 2.264 259 I HA -0.269 4.011 4.170 0.184 0.000 0.248 259 I C 1.950 177.846 176.117 -0.369 0.000 1.111 259 I CA 1.209 62.468 61.300 -0.069 0.000 1.382 259 I CB -0.100 37.902 38.000 0.003 0.000 1.060 259 I HN -0.083 nan 8.210 nan 0.000 0.418 260 K N 0.617 120.738 120.400 -0.466 0.000 2.439 260 K HA -0.095 4.335 4.320 0.184 0.000 0.197 260 K C 1.643 178.126 176.600 -0.196 0.000 1.041 260 K CA 0.767 56.689 56.287 -0.608 0.000 0.970 260 K CB 0.068 32.373 32.500 -0.324 0.000 0.773 260 K HN 0.285 nan 8.250 nan 0.000 0.479 261 K N 0.661 121.012 120.400 -0.082 0.000 2.367 261 K HA 0.007 4.437 4.320 0.184 0.000 0.194 261 K C 0.311 176.954 176.600 0.072 0.000 1.027 261 K CA -0.032 56.264 56.287 0.014 0.000 1.075 261 K CB 0.316 32.825 32.500 0.015 0.000 0.845 261 K HN 0.177 nan 8.250 nan 0.000 0.529 262 D N 1.228 121.687 120.400 0.100 0.000 2.372 262 D HA -0.041 4.709 4.640 0.184 0.000 0.243 262 D C 0.800 177.236 176.300 0.228 0.000 1.121 262 D CA 0.095 54.200 54.000 0.174 0.000 0.898 262 D CB 1.148 42.080 40.800 0.220 0.000 1.202 262 D HN -0.018 nan 8.370 nan 0.000 0.428 263 R N 2.704 123.326 120.500 0.203 0.000 2.080 263 R HA -0.193 4.257 4.340 0.184 0.000 0.236 263 R C 2.125 178.563 176.300 0.230 0.000 1.137 263 R CA 1.725 57.937 56.100 0.187 0.000 0.943 263 R CB -0.466 29.931 30.300 0.160 0.000 0.846 263 R HN 0.708 nan 8.270 nan 0.000 0.431 264 W N 0.437 121.812 121.300 0.125 0.000 2.335 264 W HA -0.287 4.481 4.660 0.180 0.000 0.311 264 W C 1.912 178.529 176.519 0.164 0.000 1.213 264 W CA 1.913 59.324 57.345 0.110 0.000 1.274 264 W CB -0.848 28.657 29.460 0.075 0.000 1.148 264 W HN 0.215 nan 8.180 nan 0.000 0.498 265 Y N 1.553 121.921 120.300 0.114 0.000 2.139 265 Y HA -0.314 4.338 4.550 0.170 0.000 0.282 265 Y C 1.950 177.836 175.900 -0.023 0.000 1.179 265 Y CA 2.585 60.721 58.100 0.059 0.000 1.161 265 Y CB -0.662 37.931 38.460 0.222 0.000 0.970 265 Y HN -0.014 nan 8.280 nan 0.000 0.511 266 N N 0.472 119.251 118.700 0.131 0.000 2.268 266 N HA 0.003 4.854 4.740 0.184 0.000 0.204 266 N C -0.199 175.286 175.510 -0.041 0.000 1.124 266 N CA 0.083 53.155 53.050 0.037 0.000 0.838 266 N CB 0.175 38.723 38.487 0.102 0.000 0.994 266 N HN 0.217 nan 8.380 nan 0.000 0.489 267 K N 2.577 122.902 120.400 -0.125 0.000 2.349 267 K HA 0.183 4.613 4.320 0.184 0.000 0.288 267 K C -2.524 173.986 176.600 -0.150 0.000 1.058 267 K CA -1.486 54.729 56.287 -0.120 0.000 0.953 267 K CB 0.711 33.124 32.500 -0.145 0.000 0.997 267 K HN -0.131 nan 8.250 nan 0.000 0.477 268 P HA 0.094 nan 4.420 nan 0.000 0.271 268 P C -0.973 176.275 177.300 -0.086 0.000 1.220 268 P CA 0.103 63.155 63.100 -0.081 0.000 0.768 268 P CB 0.598 32.271 31.700 -0.045 0.000 0.848 269 L N 0.000 121.159 121.223 -0.107 0.000 2.949 269 L HA 0.000 4.450 4.340 0.184 0.000 0.249 269 L CA 0.000 54.784 54.840 -0.093 0.000 0.813 269 L CB 0.000 41.986 42.059 -0.122 0.000 0.961 269 L HN 0.000 nan 8.230 nan 0.000 0.502