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 2noh_1_A DATA FIRST_RESID 10 DATA SEQUENCE EFGHRTLAST PALWASIPCP RSELRLDLVL PSGQSFRWRE QSPAHWSGVL DATA SEQUENCE ADQVWTLTQT EEQLHCTVYR XXXSQASRPT PDELEAVRKY FQLDVTLAQL DATA SEQUENCE YHHWGSVDSH FQEVAQKFQG VRLLRQDPIE CLFSFICSSN NNIARITGMV DATA SEQUENCE ERLCQAFGPR LIQLDDVTYH GFPSLQALAG PEVEAHLRKL GLGYRARYVS DATA SEQUENCE ASARAILEEQ GGLAWLQQLR ESSYEEAHKA LCILPGVGTQ VADCICLMAL DATA SEQUENCE DKPQAVPVDV HMWHIAQRDY SWHPTTSQAK GPSPQTNKEL GNFFRSLWGP DATA SEQUENCE YAGWAAAVLF SADLRQ 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 10 E HA 0.000 nan 4.350 nan 0.000 0.291 10 E C 0.000 176.284 176.600 -0.527 0.000 1.382 10 E CA 0.000 56.151 56.400 -0.415 0.000 0.976 10 E CB 0.000 29.610 29.700 -0.150 0.000 0.812 11 F N 2.118 122.088 119.950 0.033 0.000 2.557 11 F HA 0.892 5.416 4.527 -0.005 0.000 0.336 11 F C 1.361 177.186 175.800 0.041 0.000 1.058 11 F CA 0.223 58.239 58.000 0.026 0.000 0.988 11 F CB 1.808 40.816 39.000 0.014 0.000 1.275 11 F HN 0.700 nan 8.300 nan 0.000 0.488 12 G N 0.064 109.001 108.800 0.229 0.000 2.828 12 G HA2 -0.194 3.762 3.960 -0.005 0.000 0.463 12 G HA3 -0.194 3.762 3.960 -0.005 0.000 0.463 12 G C -1.235 173.723 174.900 0.096 0.000 1.394 12 G CA -1.011 44.174 45.100 0.142 0.000 0.862 12 G HN 0.883 nan 8.290 nan 0.000 0.540 13 H N 0.604 119.745 119.070 0.119 0.000 2.815 13 H HA 0.466 5.019 4.556 -0.006 0.000 0.350 13 H C 1.431 176.899 175.328 0.233 0.000 1.080 13 H CA 0.562 56.708 56.048 0.165 0.000 1.433 13 H CB 0.460 30.308 29.762 0.144 0.000 1.432 13 H HN 0.605 nan 8.280 nan 0.000 0.592 14 R N 1.097 121.874 120.500 0.461 0.000 2.560 14 R HA 0.356 4.693 4.340 -0.005 0.000 0.270 14 R C -0.051 176.539 176.300 0.484 0.000 1.074 14 R CA -0.467 55.868 56.100 0.392 0.000 1.140 14 R CB 0.817 31.276 30.300 0.265 0.000 1.073 14 R HN 0.775 nan 8.270 nan 0.000 0.527 15 T N -1.222 113.554 114.554 0.371 0.000 2.907 15 T HA 0.196 4.542 4.350 -0.005 0.000 0.292 15 T C 0.663 175.458 174.700 0.158 0.000 1.043 15 T CA -0.961 61.162 62.100 0.038 0.000 1.003 15 T CB 1.416 70.116 68.868 -0.281 0.000 1.084 15 T HN 0.377 nan 8.240 nan 0.000 0.483 16 L N 1.855 122.941 121.223 -0.228 0.000 2.079 16 L HA 0.085 4.422 4.340 -0.005 0.000 0.210 16 L C 2.573 179.224 176.870 -0.365 0.000 1.081 16 L CA 2.519 56.813 54.840 -0.910 0.000 0.752 16 L CB -1.212 40.306 42.059 -0.903 0.000 0.896 16 L HN 0.963 nan 8.230 nan 0.000 0.433 17 A N -1.572 121.149 122.820 -0.164 0.000 1.970 17 A HA -0.096 4.220 4.320 -0.005 0.000 0.216 17 A C 2.434 180.009 177.584 -0.016 0.000 1.170 17 A CA 1.374 53.359 52.037 -0.087 0.000 0.645 17 A CB -0.758 18.203 19.000 -0.065 0.000 0.816 17 A HN 0.608 nan 8.150 nan 0.000 0.447 18 S N -0.236 115.482 115.700 0.030 0.000 2.371 18 S HA -0.060 4.407 4.470 -0.005 0.000 0.224 18 S C 1.167 175.827 174.600 0.099 0.000 1.029 18 S CA 1.478 59.716 58.200 0.064 0.000 0.978 18 S CB -0.818 62.429 63.200 0.077 0.000 0.833 18 S HN 0.790 nan 8.310 nan 0.000 0.466 19 T N -1.585 113.087 114.554 0.195 0.000 3.514 19 T HA 0.535 4.882 4.350 -0.005 0.000 0.259 19 T C -2.305 172.578 174.700 0.305 0.000 1.466 19 T CA -1.555 60.664 62.100 0.198 0.000 1.562 19 T CB 1.063 70.027 68.868 0.159 0.000 0.924 19 T HN -0.018 nan 8.240 nan 0.000 0.678 20 P HA -0.226 nan 4.420 nan 0.000 0.219 20 P C 1.826 179.256 177.300 0.218 0.000 1.161 20 P CA 1.959 65.156 63.100 0.161 0.000 0.909 20 P CB -0.107 31.626 31.700 0.056 0.000 0.793 21 A N -1.381 121.519 122.820 0.133 0.000 2.178 21 A HA -0.105 4.211 4.320 -0.005 0.000 0.218 21 A C 1.886 179.516 177.584 0.076 0.000 1.157 21 A CA 1.136 53.227 52.037 0.090 0.000 0.689 21 A CB -1.377 17.647 19.000 0.040 0.000 0.787 21 A HN 0.188 nan 8.150 nan 0.000 0.465 22 L N -2.330 118.944 121.223 0.085 0.000 2.611 22 L HA 0.139 4.476 4.340 -0.005 0.000 0.229 22 L C -0.165 176.600 176.870 -0.175 0.000 1.137 22 L CA -0.512 54.269 54.840 -0.097 0.000 0.901 22 L CB -0.071 41.846 42.059 -0.236 0.000 1.098 22 L HN 0.456 nan 8.230 nan 0.000 0.456 23 W N 0.406 121.710 121.300 0.007 0.000 2.606 23 W HA 0.655 5.311 4.660 -0.006 0.000 0.332 23 W C -0.009 176.565 176.519 0.092 0.000 1.052 23 W CA -0.451 56.933 57.345 0.065 0.000 1.223 23 W CB 1.416 30.932 29.460 0.093 0.000 1.383 23 W HN -0.218 nan 8.180 nan 0.000 0.524 24 A N 1.808 124.841 122.820 0.355 0.000 2.401 24 A HA 0.847 5.164 4.320 -0.005 0.000 0.310 24 A C -0.522 177.222 177.584 0.266 0.000 1.075 24 A CA -0.658 51.529 52.037 0.251 0.000 0.746 24 A CB 1.264 20.366 19.000 0.170 0.000 1.277 24 A HN 0.585 nan 8.150 nan 0.000 0.425 25 S N 0.487 116.283 115.700 0.161 0.000 2.648 25 S HA 0.862 5.329 4.470 -0.005 0.000 0.305 25 S C -0.648 173.948 174.600 -0.007 0.000 1.094 25 S CA -0.589 57.632 58.200 0.034 0.000 0.983 25 S CB 1.126 64.267 63.200 -0.098 0.000 1.101 25 S HN 0.596 nan 8.310 nan 0.000 0.514 26 I N 1.464 121.990 120.570 -0.074 0.000 2.466 26 I HA 0.382 4.549 4.170 -0.005 0.000 0.289 26 I C -2.731 173.320 176.117 -0.111 0.000 1.026 26 I CA -2.662 58.598 61.300 -0.067 0.000 1.078 26 I CB 2.427 40.387 38.000 -0.066 0.000 1.249 26 I HN 0.418 nan 8.210 nan 0.000 0.429 27 P HA -0.019 nan 4.420 nan 0.000 0.263 27 P C -0.875 176.361 177.300 -0.108 0.000 1.195 27 P CA 0.081 63.125 63.100 -0.092 0.000 0.762 27 P CB 0.249 31.911 31.700 -0.063 0.000 0.799 28 C N 6.842 126.065 119.300 -0.128 0.000 3.029 28 C HA 0.344 4.801 4.460 -0.005 0.000 0.396 28 C C -2.797 172.111 174.990 -0.136 0.000 1.072 28 C CA -1.623 57.312 59.018 -0.138 0.000 1.269 28 C CB 0.833 28.465 27.740 -0.180 0.000 1.684 28 C HN 0.463 nan 8.230 nan 0.000 0.510 29 P HA 0.294 nan 4.420 nan 0.000 0.276 29 P C 0.431 177.659 177.300 -0.120 0.000 1.244 29 P CA -0.055 62.981 63.100 -0.108 0.000 0.801 29 P CB 0.918 32.561 31.700 -0.095 0.000 1.006 30 R N 0.616 121.051 120.500 -0.109 0.000 2.193 30 R HA -0.079 4.257 4.340 -0.005 0.000 0.229 30 R C 2.177 178.401 176.300 -0.128 0.000 1.110 30 R CA 1.831 57.864 56.100 -0.112 0.000 0.988 30 R CB -0.544 29.702 30.300 -0.090 0.000 0.871 30 R HN 0.619 nan 8.270 nan 0.000 0.458 31 S N 0.077 115.697 115.700 -0.134 0.000 2.474 31 S HA -0.111 4.356 4.470 -0.005 0.000 0.235 31 S C 1.665 176.134 174.600 -0.218 0.000 0.997 31 S CA 1.085 59.178 58.200 -0.179 0.000 0.949 31 S CB 0.196 63.304 63.200 -0.153 0.000 0.766 31 S HN 0.217 nan 8.310 nan 0.000 0.517 32 E N -0.042 120.060 120.200 -0.164 0.000 2.389 32 E HA 0.442 4.789 4.350 -0.005 0.000 0.199 32 E C -0.242 176.287 176.600 -0.117 0.000 0.978 32 E CA 0.042 56.358 56.400 -0.140 0.000 0.912 32 E CB 0.479 30.109 29.700 -0.117 0.000 0.907 32 E HN 0.504 nan 8.360 nan 0.000 0.494 33 L N -0.039 121.099 121.223 -0.140 0.000 2.611 33 L HA 0.477 4.814 4.340 -0.005 0.000 0.260 33 L C -2.071 174.703 176.870 -0.159 0.000 0.924 33 L CA -0.402 54.346 54.840 -0.153 0.000 0.901 33 L CB 1.778 43.690 42.059 -0.245 0.000 1.369 33 L HN -0.280 nan 8.230 nan 0.000 0.415 34 R N 5.506 125.926 120.500 -0.134 0.000 2.412 34 R HA 0.424 4.760 4.340 -0.005 0.000 0.304 34 R C 0.667 176.858 176.300 -0.182 0.000 1.066 34 R CA -0.506 55.521 56.100 -0.123 0.000 0.923 34 R CB 1.291 31.553 30.300 -0.063 0.000 1.156 34 R HN 0.885 nan 8.270 nan 0.000 0.513 35 L N 1.303 122.370 121.223 -0.260 0.000 2.043 35 L HA -0.281 4.056 4.340 -0.005 0.000 0.212 35 L C 1.918 178.412 176.870 -0.626 0.000 1.075 35 L CA 1.820 56.376 54.840 -0.474 0.000 0.752 35 L CB -0.203 41.539 42.059 -0.527 0.000 0.891 35 L HN 0.553 nan 8.230 nan 0.000 0.432 36 D N 0.096 120.323 120.400 -0.289 0.000 2.310 36 D HA -0.177 4.460 4.640 -0.005 0.000 0.212 36 D C 1.853 178.104 176.300 -0.083 0.000 0.965 36 D CA 1.078 55.022 54.000 -0.093 0.000 0.879 36 D CB -0.153 40.781 40.800 0.222 0.000 0.921 36 D HN 0.404 nan 8.370 nan 0.000 0.510 37 L N -0.164 121.003 121.223 -0.094 0.000 2.616 37 L HA 0.136 4.473 4.340 -0.005 0.000 0.229 37 L C 1.952 178.780 176.870 -0.070 0.000 1.110 37 L CA -0.096 54.738 54.840 -0.008 0.000 0.884 37 L CB 0.693 42.800 42.059 0.081 0.000 1.115 37 L HN -0.096 nan 8.230 nan 0.000 0.481 38 V N -0.616 119.188 119.914 -0.182 0.000 2.721 38 V HA -0.015 4.102 4.120 -0.005 0.000 0.236 38 V C 2.104 178.036 176.094 -0.270 0.000 1.116 38 V CA 0.439 62.622 62.300 -0.195 0.000 1.148 38 V CB 0.147 31.867 31.823 -0.171 0.000 0.886 38 V HN 0.195 nan 8.190 nan 0.000 0.490 39 L N 1.425 122.381 121.223 -0.444 0.000 2.131 39 L HA -0.044 4.293 4.340 -0.005 0.000 0.210 39 L C -0.490 176.280 176.870 -0.168 0.000 1.092 39 L CA 1.504 56.090 54.840 -0.423 0.000 0.759 39 L CB -1.374 40.254 42.059 -0.719 0.000 0.903 39 L HN 0.436 nan 8.230 nan 0.000 0.435 40 P HA 0.136 nan 4.420 nan 0.000 0.278 40 P C 0.452 177.776 177.300 0.041 0.000 1.502 40 P CA 0.259 63.413 63.100 0.091 0.000 1.114 40 P CB 0.736 32.613 31.700 0.295 0.000 1.541 41 S N -0.027 115.652 115.700 -0.034 0.000 2.660 41 S HA 0.381 4.848 4.470 -0.005 0.000 0.227 41 S C 1.502 176.144 174.600 0.070 0.000 0.948 41 S CA 0.446 58.660 58.200 0.024 0.000 0.948 41 S CB -0.465 62.747 63.200 0.020 0.000 0.779 41 S HN 0.399 nan 8.310 nan 0.000 0.487 42 G N 1.343 110.068 108.800 -0.124 0.000 2.132 42 G HA2 -0.251 3.706 3.960 -0.005 0.000 0.234 42 G HA3 -0.251 3.706 3.960 -0.005 0.000 0.234 42 G C 0.529 175.260 174.900 -0.281 0.000 0.989 42 G CA 0.305 45.280 45.100 -0.209 0.000 0.676 42 G HN 0.495 nan 8.290 nan 0.000 0.522 43 Q N -0.596 119.007 119.800 -0.328 0.000 2.263 43 Q HA 0.327 4.663 4.340 -0.005 0.000 0.196 43 Q C 1.391 177.247 176.000 -0.241 0.000 0.965 43 Q CA 1.051 56.769 55.803 -0.142 0.000 0.851 43 Q CB 0.356 28.977 28.738 -0.196 0.000 0.948 43 Q HN 0.479 nan 8.270 nan 0.000 0.516 44 S N -0.968 114.537 115.700 -0.326 0.000 2.503 44 S HA 0.406 4.872 4.470 -0.005 0.000 0.301 44 S C -0.649 173.759 174.600 -0.319 0.000 1.087 44 S CA -0.685 57.431 58.200 -0.140 0.000 1.042 44 S CB 0.577 63.917 63.200 0.233 0.000 1.043 44 S HN 0.200 nan 8.310 nan 0.000 0.489 45 F N 2.287 122.309 119.950 0.120 0.000 2.668 45 F HA 0.452 4.976 4.527 -0.005 0.000 0.301 45 F C 1.820 177.720 175.800 0.166 0.000 1.106 45 F CA -0.504 57.575 58.000 0.132 0.000 1.289 45 F CB 0.431 39.454 39.000 0.039 0.000 1.006 45 F HN 0.409 nan 8.300 nan 0.000 0.535 46 R N -0.717 119.955 120.500 0.286 0.000 2.359 46 R HA 0.096 4.433 4.340 -0.005 0.000 0.231 46 R C -1.060 175.155 176.300 -0.141 0.000 0.913 46 R CA 0.112 56.252 56.100 0.066 0.000 1.075 46 R CB -0.179 30.085 30.300 -0.059 0.000 1.087 46 R HN 0.196 nan 8.270 nan 0.000 0.515 47 W N 0.876 122.350 121.300 0.290 0.000 2.632 47 W HA 0.454 5.110 4.660 -0.005 0.000 0.328 47 W C 0.367 177.156 176.519 0.451 0.000 1.044 47 W CA -0.647 56.930 57.345 0.388 0.000 1.225 47 W CB 1.191 30.888 29.460 0.394 0.000 1.396 47 W HN -0.406 nan 8.180 nan 0.000 0.499 48 R N 1.547 122.421 120.500 0.623 0.000 2.628 48 R HA 0.180 4.516 4.340 -0.005 0.000 0.288 48 R C -0.848 175.527 176.300 0.126 0.000 0.980 48 R CA -1.130 55.181 56.100 0.353 0.000 0.891 48 R CB 2.179 32.597 30.300 0.197 0.000 1.188 48 R HN 0.643 nan 8.270 nan 0.000 0.450 49 E N 3.129 123.118 120.200 -0.352 0.000 1.852 49 E HA -0.008 4.339 4.350 -0.005 0.000 0.276 49 E C 0.383 176.786 176.600 -0.328 0.000 1.163 49 E CA -0.118 55.815 56.400 -0.780 0.000 1.117 49 E CB 0.511 29.458 29.700 -1.256 0.000 1.124 49 E HN 0.263 nan 8.360 nan 0.000 0.458 50 Q N 0.488 120.171 119.800 -0.195 0.000 2.226 50 Q HA -0.077 4.260 4.340 -0.005 0.000 0.204 50 Q C 0.640 176.536 176.000 -0.172 0.000 0.975 50 Q CA 0.862 56.523 55.803 -0.236 0.000 0.866 50 Q CB 0.150 28.566 28.738 -0.537 0.000 0.915 50 Q HN 0.448 nan 8.270 nan 0.000 0.440 51 S N -0.348 115.285 115.700 -0.111 0.000 2.549 51 S HA 0.509 4.976 4.470 -0.005 0.000 0.280 51 S C -2.895 171.682 174.600 -0.037 0.000 1.109 51 S CA -1.751 56.405 58.200 -0.073 0.000 0.905 51 S CB 2.711 65.854 63.200 -0.094 0.000 1.081 51 S HN -0.166 nan 8.310 nan 0.000 0.477 52 P HA 0.094 nan 4.420 nan 0.000 0.257 52 P C 0.889 178.268 177.300 0.131 0.000 1.162 52 P CA 1.765 64.873 63.100 0.014 0.000 0.762 52 P CB 0.119 31.832 31.700 0.022 0.000 0.753 53 A N 2.423 125.268 122.820 0.041 0.000 3.413 53 A HA -0.244 4.073 4.320 -0.005 0.000 0.268 53 A C -0.064 177.544 177.584 0.040 0.000 1.128 53 A CA 1.264 53.356 52.037 0.092 0.000 1.062 53 A CB -2.942 16.109 19.000 0.086 0.000 1.121 53 A HN 0.756 nan 8.150 nan 0.000 0.895 54 H N -1.911 117.120 119.070 -0.065 0.000 2.539 54 H HA 0.544 5.097 4.556 -0.005 0.000 0.332 54 H C -0.644 174.674 175.328 -0.016 0.000 1.031 54 H CA -0.137 55.980 56.048 0.114 0.000 1.206 54 H CB 0.519 30.394 29.762 0.189 0.000 1.446 54 H HN 0.455 nan 8.280 nan 0.000 0.496 55 W N 2.296 123.832 121.300 0.393 0.000 2.429 55 W HA 0.582 5.239 4.660 -0.005 0.000 0.314 55 W C -0.277 176.629 176.519 0.646 0.000 1.062 55 W CA -0.480 57.141 57.345 0.460 0.000 1.211 55 W CB 1.404 31.089 29.460 0.375 0.000 1.305 55 W HN 0.384 nan 8.180 nan 0.000 0.476 56 S N 1.685 117.834 115.700 0.749 0.000 2.503 56 S HA 0.936 5.403 4.470 -0.005 0.000 0.301 56 S C 0.016 174.810 174.600 0.324 0.000 1.087 56 S CA -0.663 57.886 58.200 0.580 0.000 1.042 56 S CB 1.793 65.272 63.200 0.466 0.000 1.043 56 S HN 0.726 nan 8.310 nan 0.000 0.489 57 G N 0.336 109.004 108.800 -0.221 0.000 2.441 57 G HA2 0.452 4.409 3.960 -0.005 0.000 0.294 57 G HA3 0.452 4.409 3.960 -0.005 0.000 0.294 57 G C -1.860 172.610 174.900 -0.717 0.000 1.393 57 G CA -0.573 44.043 45.100 -0.807 0.000 0.796 57 G HN 0.620 nan 8.290 nan 0.000 0.494 58 V N 0.737 120.329 119.914 -0.536 0.000 2.432 58 V HA 0.653 4.770 4.120 -0.005 0.000 0.275 58 V C 0.061 176.030 176.094 -0.207 0.000 1.043 58 V CA -0.451 61.722 62.300 -0.211 0.000 0.925 58 V CB 1.080 32.881 31.823 -0.037 0.000 0.985 58 V HN 0.684 nan 8.190 nan 0.000 0.466 59 L N 4.948 126.173 121.223 0.005 0.000 2.439 59 L HA 0.717 5.054 4.340 -0.005 0.000 0.270 59 L C 0.488 177.393 176.870 0.059 0.000 0.972 59 L CA -0.407 54.360 54.840 -0.121 0.000 0.836 59 L CB 1.460 43.346 42.059 -0.288 0.000 1.255 59 L HN 0.930 nan 8.230 nan 0.000 0.404 60 A N 3.522 126.346 122.820 0.007 0.000 2.739 60 A HA -0.202 4.115 4.320 -0.005 0.000 0.296 60 A C 0.669 178.330 177.584 0.129 0.000 1.488 60 A CA 1.071 53.161 52.037 0.088 0.000 0.746 60 A CB -1.787 17.283 19.000 0.116 0.000 1.047 60 A HN 1.052 nan 8.150 nan 0.000 0.477 61 D N -2.186 118.277 120.400 0.105 0.000 3.076 61 D HA -0.181 4.456 4.640 -0.005 0.000 0.218 61 D C 0.228 176.576 176.300 0.080 0.000 1.156 61 D CA 2.082 56.137 54.000 0.092 0.000 0.921 61 D CB -0.933 39.916 40.800 0.082 0.000 1.113 61 D HN 1.009 nan 8.370 nan 0.000 0.418 62 Q N -0.675 119.197 119.800 0.118 0.000 2.456 62 Q HA 0.606 4.942 4.340 -0.005 0.000 0.283 62 Q C -0.412 175.621 176.000 0.056 0.000 1.084 62 Q CA -0.899 54.929 55.803 0.041 0.000 0.801 62 Q CB 2.788 31.512 28.738 -0.024 0.000 1.434 62 Q HN -0.086 nan 8.270 nan 0.000 0.419 63 V N 1.009 120.867 119.914 -0.094 0.000 2.546 63 V HA 0.368 4.485 4.120 -0.005 0.000 0.284 63 V C -1.003 175.091 176.094 -0.001 0.000 1.050 63 V CA -0.150 62.056 62.300 -0.157 0.000 0.981 63 V CB 0.291 31.820 31.823 -0.489 0.000 0.990 63 V HN 0.610 nan 8.190 nan 0.000 0.474 64 W N 1.444 122.763 121.300 0.032 0.000 2.962 64 W HA 0.672 5.329 4.660 -0.006 0.000 0.341 64 W C -0.229 176.507 176.519 0.361 0.000 1.155 64 W CA -0.479 56.995 57.345 0.214 0.000 1.165 64 W CB 2.053 31.672 29.460 0.266 0.000 1.435 64 W HN 0.351 nan 8.180 nan 0.000 0.546 65 T N 3.017 117.952 114.554 0.635 0.000 2.861 65 T HA 0.752 5.099 4.350 -0.005 0.000 0.287 65 T C -0.891 174.219 174.700 0.683 0.000 1.003 65 T CA -0.632 61.864 62.100 0.661 0.000 0.977 65 T CB 0.748 69.988 68.868 0.621 0.000 0.996 65 T HN 0.151 nan 8.240 nan 0.000 0.448 66 L N 1.850 123.510 121.223 0.728 0.000 2.388 66 L HA 0.879 5.216 4.340 -0.005 0.000 0.264 66 L C -0.060 177.091 176.870 0.469 0.000 0.998 66 L CA -0.797 54.397 54.840 0.590 0.000 0.817 66 L CB 2.500 44.770 42.059 0.353 0.000 1.338 66 L HN 0.595 nan 8.230 nan 0.000 0.414 67 T N 1.078 115.805 114.554 0.288 0.000 2.840 67 T HA 0.472 4.819 4.350 -0.005 0.000 0.317 67 T C -2.007 172.721 174.700 0.046 0.000 1.401 67 T CA -0.546 61.553 62.100 -0.002 0.000 1.028 67 T CB 1.972 70.480 68.868 -0.601 0.000 1.317 67 T HN 0.753 nan 8.240 nan 0.000 0.495 68 Q N 1.030 120.837 119.800 0.013 0.000 2.456 68 Q HA 0.784 5.121 4.340 -0.005 0.000 0.283 68 Q C -0.919 175.113 176.000 0.053 0.000 1.084 68 Q CA -0.982 54.844 55.803 0.038 0.000 0.801 68 Q CB 2.047 30.741 28.738 -0.072 0.000 1.434 68 Q HN 0.701 nan 8.270 nan 0.000 0.419 69 T N -1.906 112.694 114.554 0.076 0.000 2.905 69 T HA 0.311 4.658 4.350 -0.005 0.000 0.283 69 T C 0.815 175.508 174.700 -0.011 0.000 1.031 69 T CA -0.682 61.452 62.100 0.056 0.000 1.002 69 T CB 1.201 70.160 68.868 0.152 0.000 1.200 69 T HN 0.572 nan 8.240 nan 0.000 0.560 70 E N 0.661 120.852 120.200 -0.015 0.000 2.114 70 E HA -0.158 4.189 4.350 -0.005 0.000 0.199 70 E C 1.293 177.859 176.600 -0.057 0.000 1.008 70 E CA 1.491 57.869 56.400 -0.037 0.000 0.810 70 E CB 0.024 29.706 29.700 -0.030 0.000 0.739 70 E HN 0.645 nan 8.360 nan 0.000 0.456 71 E N -0.343 119.822 120.200 -0.058 0.000 2.630 71 E HA 0.110 4.456 4.350 -0.005 0.000 0.218 71 E C -0.025 176.505 176.600 -0.118 0.000 0.977 71 E CA 0.040 56.393 56.400 -0.078 0.000 1.038 71 E CB 0.947 30.612 29.700 -0.058 0.000 1.051 71 E HN 0.116 nan 8.360 nan 0.000 0.487 72 Q N 0.610 120.312 119.800 -0.164 0.000 2.359 72 Q HA 0.390 4.726 4.340 -0.005 0.000 0.274 72 Q C -0.893 174.863 176.000 -0.407 0.000 1.074 72 Q CA -0.923 54.692 55.803 -0.312 0.000 0.810 72 Q CB 2.759 31.220 28.738 -0.463 0.000 1.342 72 Q HN 0.018 nan 8.270 nan 0.000 0.427 73 L N 3.174 124.175 121.223 -0.370 0.000 2.276 73 L HA 0.345 4.682 4.340 -0.005 0.000 0.286 73 L C -0.842 175.883 176.870 -0.241 0.000 1.024 73 L CA -0.107 54.566 54.840 -0.278 0.000 0.826 73 L CB 0.355 42.257 42.059 -0.262 0.000 1.211 73 L HN 0.454 nan 8.230 nan 0.000 0.422 74 H N 4.289 123.400 119.070 0.068 0.000 2.580 74 H HA 0.407 4.960 4.556 -0.005 0.000 0.322 74 H C -0.679 174.965 175.328 0.526 0.000 1.082 74 H CA -0.377 55.816 56.048 0.242 0.000 1.383 74 H CB 1.120 30.919 29.762 0.063 0.000 1.450 74 H HN 0.646 nan 8.280 nan 0.000 0.505 75 C N 2.140 121.843 119.300 0.673 0.000 2.634 75 C HA 0.549 5.006 4.460 -0.005 0.000 0.313 75 C C 0.639 175.779 174.990 0.249 0.000 1.198 75 C CA -0.679 58.674 59.018 0.559 0.000 1.605 75 C CB 1.857 29.882 27.740 0.475 0.000 2.196 75 C HN 0.812 nan 8.230 nan 0.000 0.486 76 T N 0.975 115.446 114.554 -0.137 0.000 2.933 76 T HA 0.658 5.005 4.350 -0.005 0.000 0.305 76 T C -1.587 172.716 174.700 -0.661 0.000 1.092 76 T CA -0.253 61.412 62.100 -0.724 0.000 1.008 76 T CB 1.504 69.336 68.868 -1.725 0.000 1.102 76 T HN 0.748 nan 8.240 nan 0.000 0.469 77 V N 5.466 124.811 119.914 -0.948 0.000 2.680 77 V HA 0.731 4.848 4.120 -0.005 0.000 0.309 77 V C -1.818 173.745 176.094 -0.886 0.000 1.052 77 V CA -0.694 60.909 62.300 -1.161 0.000 0.908 77 V CB 1.696 32.502 31.823 -1.695 0.000 1.001 77 V HN 0.929 nan 8.190 nan 0.000 0.431 78 Y N 5.978 125.958 120.300 -0.534 0.000 2.356 78 Y HA 0.634 5.181 4.550 -0.005 0.000 0.334 78 Y C 0.716 176.426 175.900 -0.315 0.000 0.958 78 Y CA -0.656 57.230 58.100 -0.356 0.000 1.196 78 Y CB 0.984 39.265 38.460 -0.298 0.000 1.137 78 Y HN 0.517 nan 8.280 nan 0.000 0.485 84 Q N 1.041 120.803 119.800 -0.063 0.000 2.061 84 Q HA 0.106 4.443 4.340 -0.005 0.000 0.282 84 Q C -0.297 175.647 176.000 -0.093 0.000 0.870 84 Q CA 0.769 56.530 55.803 -0.069 0.000 0.536 84 Q CB -1.733 26.972 28.738 -0.055 0.000 0.679 84 Q HN 2.440 nan 8.270 nan 0.000 0.322 85 A N 3.515 126.268 122.820 -0.112 0.000 2.587 85 A HA 0.521 4.838 4.320 -0.005 0.000 0.235 85 A C 0.757 178.258 177.584 -0.138 0.000 1.044 85 A CA 0.952 52.899 52.037 -0.151 0.000 0.754 85 A CB -0.020 18.883 19.000 -0.161 0.000 0.968 85 A HN 2.438 nan 8.150 nan 0.000 0.509 86 S N 1.731 117.329 115.700 -0.170 0.000 2.552 86 S HA 0.602 5.069 4.470 -0.005 0.000 0.272 86 S C -0.394 174.104 174.600 -0.170 0.000 1.150 86 S CA -0.833 57.286 58.200 -0.135 0.000 0.849 86 S CB 0.834 63.975 63.200 -0.098 0.000 1.113 86 S HN 1.292 nan 8.310 nan 0.000 0.458 87 R N 0.308 120.737 120.500 -0.118 0.000 2.811 87 R HA 0.409 4.745 4.340 -0.005 0.000 0.265 87 R C -2.726 173.511 176.300 -0.106 0.000 1.026 87 R CA -0.833 55.202 56.100 -0.108 0.000 1.142 87 R CB -1.284 29.009 30.300 -0.013 0.000 1.027 87 R HN 0.334 nan 8.270 nan 0.000 0.465 88 P HA -0.002 nan 4.420 nan 0.000 0.269 88 P C -0.442 176.882 177.300 0.041 0.000 1.209 88 P CA -0.025 63.055 63.100 -0.033 0.000 0.776 88 P CB 0.867 32.654 31.700 0.144 0.000 0.876 89 T N 0.132 114.714 114.554 0.046 0.000 2.847 89 T HA 0.299 4.646 4.350 -0.005 0.000 0.279 89 T C -1.890 172.865 174.700 0.091 0.000 0.984 89 T CA -1.882 60.250 62.100 0.053 0.000 0.988 89 T CB 0.385 69.274 68.868 0.035 0.000 1.040 89 T HN 0.114 nan 8.240 nan 0.000 0.528 90 P HA -0.077 nan 4.420 nan 0.000 0.216 90 P C 1.005 178.355 177.300 0.084 0.000 1.153 90 P CA 1.034 64.177 63.100 0.072 0.000 0.858 90 P CB -0.013 31.717 31.700 0.050 0.000 0.789 91 D N -0.690 119.758 120.400 0.079 0.000 2.117 91 D HA -0.151 4.486 4.640 -0.005 0.000 0.197 91 D C 1.881 178.257 176.300 0.126 0.000 0.987 91 D CA 1.109 55.160 54.000 0.085 0.000 0.829 91 D CB -0.456 40.386 40.800 0.070 0.000 0.961 91 D HN 0.344 nan 8.370 nan 0.000 0.460 92 E N 0.122 120.426 120.200 0.173 0.000 2.072 92 E HA -0.068 4.279 4.350 -0.005 0.000 0.191 92 E C 2.327 179.127 176.600 0.334 0.000 0.985 92 E CA 0.325 56.913 56.400 0.313 0.000 0.801 92 E CB -0.071 29.838 29.700 0.349 0.000 0.750 92 E HN 0.264 nan 8.360 nan 0.000 0.452 93 L N 1.244 122.622 121.223 0.258 0.000 2.191 93 L HA -0.173 4.164 4.340 -0.005 0.000 0.212 93 L C 2.415 179.322 176.870 0.063 0.000 1.103 93 L CA 0.725 55.655 54.840 0.150 0.000 0.769 93 L CB -0.281 41.858 42.059 0.134 0.000 0.908 93 L HN 0.092 nan 8.230 nan 0.000 0.438 94 E N 0.260 120.508 120.200 0.081 0.000 2.110 94 E HA -0.189 4.158 4.350 -0.005 0.000 0.193 94 E C 2.282 178.914 176.600 0.054 0.000 0.988 94 E CA 1.283 57.720 56.400 0.061 0.000 0.804 94 E CB -0.067 29.672 29.700 0.064 0.000 0.745 94 E HN 0.467 nan 8.360 nan 0.000 0.458 95 A N 0.743 123.597 122.820 0.057 0.000 1.902 95 A HA -0.151 4.166 4.320 -0.005 0.000 0.217 95 A C 2.592 180.159 177.584 -0.028 0.000 1.181 95 A CA 1.549 53.606 52.037 0.033 0.000 0.623 95 A CB -0.625 18.419 19.000 0.073 0.000 0.818 95 A HN 0.146 nan 8.150 nan 0.000 0.443 96 V N -0.068 119.766 119.914 -0.133 0.000 2.307 96 V HA -0.265 3.852 4.120 -0.005 0.000 0.245 96 V C 2.599 178.784 176.094 0.153 0.000 1.045 96 V CA 2.178 64.423 62.300 -0.093 0.000 1.024 96 V CB -0.870 30.797 31.823 -0.259 0.000 0.651 96 V HN 0.515 nan 8.190 nan 0.000 0.449 97 R N 0.202 120.753 120.500 0.084 0.000 2.103 97 R HA -0.179 4.158 4.340 -0.005 0.000 0.242 97 R C 2.582 178.958 176.300 0.128 0.000 1.142 97 R CA 1.910 58.072 56.100 0.103 0.000 0.960 97 R CB -0.400 29.933 30.300 0.055 0.000 0.858 97 R HN 0.383 nan 8.270 nan 0.000 0.439 98 K N -0.516 119.945 120.400 0.102 0.000 2.155 98 K HA -0.131 4.186 4.320 -0.005 0.000 0.203 98 K C 1.756 178.411 176.600 0.091 0.000 1.052 98 K CA 1.175 57.517 56.287 0.091 0.000 0.948 98 K CB -0.616 31.931 32.500 0.078 0.000 0.728 98 K HN 0.381 nan 8.250 nan 0.000 0.448 99 Y N -0.005 120.254 120.300 -0.067 0.000 2.224 99 Y HA -0.031 4.515 4.550 -0.006 0.000 0.289 99 Y C 1.417 177.113 175.900 -0.340 0.000 1.146 99 Y CA 1.216 59.186 58.100 -0.218 0.000 1.182 99 Y CB -0.154 38.114 38.460 -0.320 0.000 0.983 99 Y HN 0.160 nan 8.280 nan 0.000 0.524 100 F N 0.938 120.841 119.950 -0.077 0.000 2.732 100 F HA 0.116 4.639 4.527 -0.006 0.000 0.303 100 F C 0.649 176.408 175.800 -0.068 0.000 1.110 100 F CA 0.184 58.086 58.000 -0.163 0.000 1.355 100 F CB -0.463 38.463 39.000 -0.123 0.000 1.081 100 F HN -0.018 nan 8.300 nan 0.000 0.565 101 Q N 0.134 119.996 119.800 0.104 0.000 2.423 101 Q HA -0.251 4.085 4.340 -0.005 0.000 0.332 101 Q C 1.015 177.115 176.000 0.167 0.000 1.355 101 Q CA -0.104 55.791 55.803 0.153 0.000 0.947 101 Q CB -1.565 27.329 28.738 0.260 0.000 1.189 101 Q HN 0.367 nan 8.270 nan 0.000 0.418 102 L N 0.272 121.570 121.223 0.125 0.000 2.353 102 L HA -0.135 4.202 4.340 -0.005 0.000 0.220 102 L C 1.652 178.544 176.870 0.037 0.000 1.133 102 L CA 1.830 56.714 54.840 0.073 0.000 0.798 102 L CB -0.203 41.880 42.059 0.040 0.000 0.922 102 L HN 0.258 nan 8.230 nan 0.000 0.445 103 D N -1.389 119.036 120.400 0.040 0.000 2.269 103 D HA -0.027 4.610 4.640 -0.005 0.000 0.208 103 D C 0.674 176.958 176.300 -0.025 0.000 0.963 103 D CA 0.352 54.354 54.000 0.003 0.000 0.864 103 D CB 0.167 40.972 40.800 0.008 0.000 0.936 103 D HN 0.026 nan 8.370 nan 0.000 0.505 104 V N 1.734 121.649 119.914 0.002 0.000 2.439 104 V HA 0.055 4.172 4.120 -0.005 0.000 0.271 104 V C 0.442 176.487 176.094 -0.083 0.000 1.040 104 V CA 0.072 62.322 62.300 -0.085 0.000 1.002 104 V CB 1.014 32.792 31.823 -0.074 0.000 1.000 104 V HN -0.006 nan 8.190 nan 0.000 0.477 105 T N 7.254 121.710 114.554 -0.164 0.000 2.738 105 T HA 0.132 4.478 4.350 -0.005 0.000 0.294 105 T C 1.009 175.605 174.700 -0.172 0.000 0.914 105 T CA -0.255 61.755 62.100 -0.149 0.000 1.052 105 T CB 0.808 69.576 68.868 -0.167 0.000 0.897 105 T HN 0.480 nan 8.240 nan 0.000 0.522 106 L N 4.148 125.315 121.223 -0.094 0.000 2.046 106 L HA -0.022 4.315 4.340 -0.005 0.000 0.208 106 L C 2.508 179.296 176.870 -0.136 0.000 1.077 106 L CA 1.856 56.660 54.840 -0.060 0.000 0.747 106 L CB -0.939 41.103 42.059 -0.029 0.000 0.896 106 L HN 0.729 nan 8.230 nan 0.000 0.432 107 A N -1.401 121.318 122.820 -0.167 0.000 1.940 107 A HA -0.249 4.068 4.320 -0.005 0.000 0.219 107 A C 2.161 179.692 177.584 -0.089 0.000 1.176 107 A CA 1.706 53.662 52.037 -0.134 0.000 0.631 107 A CB -0.490 18.436 19.000 -0.123 0.000 0.814 107 A HN 0.574 nan 8.150 nan 0.000 0.446 108 Q N -0.421 119.279 119.800 -0.167 0.000 2.119 108 Q HA -0.057 4.279 4.340 -0.005 0.000 0.201 108 Q C 2.210 178.036 176.000 -0.290 0.000 0.972 108 Q CA 1.192 56.871 55.803 -0.206 0.000 0.847 108 Q CB -0.397 28.183 28.738 -0.263 0.000 0.903 108 Q HN 0.743 nan 8.270 nan 0.000 0.433 109 L N -0.858 120.077 121.223 -0.480 0.000 2.027 109 L HA -0.185 4.152 4.340 -0.005 0.000 0.206 109 L C 2.343 178.581 176.870 -1.054 0.000 1.074 109 L CA 1.082 55.295 54.840 -1.045 0.000 0.745 109 L CB -0.640 40.620 42.059 -1.332 0.000 0.898 109 L HN 0.131 nan 8.230 nan 0.000 0.433 110 Y N -0.427 119.550 120.300 -0.538 0.000 2.128 110 Y HA -0.317 4.229 4.550 -0.005 0.000 0.284 110 Y C 2.917 178.817 175.900 0.000 0.000 1.154 110 Y CA 1.737 59.833 58.100 -0.006 0.000 1.149 110 Y CB -0.798 37.784 38.460 0.202 0.000 0.976 110 Y HN 0.258 nan 8.280 nan 0.000 0.505 111 H N -0.876 118.222 119.070 0.047 0.000 2.319 111 H HA -0.249 4.304 4.556 -0.004 0.000 0.299 111 H C 2.249 177.567 175.328 -0.016 0.000 1.092 111 H CA 2.292 58.357 56.048 0.027 0.000 1.302 111 H CB -0.462 29.291 29.762 -0.016 0.000 1.373 111 H HN 0.490 nan 8.280 nan 0.000 0.497 112 H N 0.157 119.152 119.070 -0.124 0.000 2.270 112 H HA -0.167 4.386 4.556 -0.004 0.000 0.299 112 H C 2.249 177.505 175.328 -0.121 0.000 1.077 112 H CA 2.464 58.414 56.048 -0.164 0.000 1.294 112 H CB -0.686 28.913 29.762 -0.272 0.000 1.371 112 H HN 0.328 nan 8.280 nan 0.000 0.491 113 W N 0.675 121.724 121.300 -0.419 0.000 2.318 113 W HA -0.067 4.591 4.660 -0.004 0.000 0.313 113 W C 2.830 179.119 176.519 -0.384 0.000 1.221 113 W CA 1.338 58.304 57.345 -0.631 0.000 1.266 113 W CB -1.418 27.244 29.460 -1.328 0.000 1.150 113 W HN 0.472 nan 8.180 nan 0.000 0.496 114 G N -0.366 108.455 108.800 0.035 0.000 2.448 114 G HA2 -0.207 3.750 3.960 -0.005 0.000 0.219 114 G HA3 -0.207 3.750 3.960 -0.005 0.000 0.219 114 G C 1.696 176.610 174.900 0.023 0.000 1.127 114 G CA 1.294 46.505 45.100 0.185 0.000 0.766 114 G HN 0.249 nan 8.290 nan 0.000 0.552 115 S N -0.285 115.333 115.700 -0.137 0.000 2.406 115 S HA -0.074 4.393 4.470 -0.005 0.000 0.228 115 S C 2.328 176.888 174.600 -0.067 0.000 1.020 115 S CA 1.288 59.400 58.200 -0.147 0.000 0.965 115 S CB 0.027 63.088 63.200 -0.232 0.000 0.798 115 S HN 0.520 nan 8.310 nan 0.000 0.488 116 V N -1.221 118.642 119.914 -0.085 0.000 3.621 116 V HA 0.382 4.499 4.120 -0.005 0.000 0.285 116 V C -0.211 175.934 176.094 0.084 0.000 1.346 116 V CA 0.047 62.333 62.300 -0.023 0.000 1.104 116 V CB 0.102 31.872 31.823 -0.089 0.000 0.913 116 V HN 0.174 nan 8.190 nan 0.000 0.432 117 D N -0.006 120.490 120.400 0.161 0.000 2.323 117 D HA 0.272 4.909 4.640 -0.005 0.000 0.242 117 D C 0.959 177.439 176.300 0.301 0.000 1.347 117 D CA 0.509 54.693 54.000 0.306 0.000 0.988 117 D CB 1.875 42.998 40.800 0.538 0.000 1.314 117 D HN 0.008 nan 8.370 nan 0.000 0.564 118 S N 2.437 118.270 115.700 0.221 0.000 2.383 118 S HA -0.246 4.221 4.470 -0.005 0.000 0.229 118 S C 1.663 176.369 174.600 0.178 0.000 1.030 118 S CA 1.371 59.671 58.200 0.168 0.000 1.002 118 S CB -0.320 62.954 63.200 0.124 0.000 0.829 118 S HN 0.678 nan 8.310 nan 0.000 0.467 119 H N -0.831 118.321 119.070 0.137 0.000 2.357 119 H HA -0.101 4.452 4.556 -0.005 0.000 0.301 119 H C 2.049 177.465 175.328 0.147 0.000 1.082 119 H CA 1.671 57.761 56.048 0.068 0.000 1.342 119 H CB -0.544 29.146 29.762 -0.120 0.000 1.389 119 H HN 0.584 nan 8.280 nan 0.000 0.511 120 F N 1.904 121.882 119.950 0.047 0.000 2.126 120 F HA -0.241 4.282 4.527 -0.005 0.000 0.299 120 F C 2.983 178.729 175.800 -0.090 0.000 1.096 120 F CA 2.065 60.041 58.000 -0.040 0.000 1.255 120 F CB -0.372 38.681 39.000 0.088 0.000 0.997 120 F HN 0.225 nan 8.300 nan 0.000 0.479 121 Q N 0.339 120.261 119.800 0.202 0.000 2.112 121 Q HA -0.319 4.018 4.340 -0.005 0.000 0.206 121 Q C 2.310 178.291 176.000 -0.031 0.000 0.987 121 Q CA 2.226 58.104 55.803 0.126 0.000 0.858 121 Q CB -0.416 28.401 28.738 0.131 0.000 0.905 121 Q HN 0.709 nan 8.270 nan 0.000 0.420 122 E N -0.748 119.401 120.200 -0.084 0.000 2.031 122 E HA -0.189 4.158 4.350 -0.005 0.000 0.193 122 E C 1.932 178.445 176.600 -0.145 0.000 0.994 122 E CA 1.685 58.029 56.400 -0.094 0.000 0.800 122 E CB -0.010 29.641 29.700 -0.081 0.000 0.752 122 E HN 0.299 nan 8.360 nan 0.000 0.447 123 V N 1.498 121.223 119.914 -0.314 0.000 2.343 123 V HA -0.258 3.859 4.120 -0.005 0.000 0.247 123 V C 2.558 178.554 176.094 -0.162 0.000 1.051 123 V CA 1.734 63.886 62.300 -0.248 0.000 1.036 123 V CB -0.932 30.618 31.823 -0.456 0.000 0.654 123 V HN 0.484 nan 8.190 nan 0.000 0.451 124 A N -0.519 122.064 122.820 -0.396 0.000 1.986 124 A HA -0.283 4.034 4.320 -0.005 0.000 0.220 124 A C 2.170 179.813 177.584 0.098 0.000 1.171 124 A CA 1.738 53.662 52.037 -0.187 0.000 0.640 124 A CB -0.455 18.443 19.000 -0.170 0.000 0.811 124 A HN 0.551 nan 8.150 nan 0.000 0.451 125 Q N -0.872 118.948 119.800 0.033 0.000 2.135 125 Q HA -0.187 4.149 4.340 -0.005 0.000 0.204 125 Q C 2.217 178.215 176.000 -0.005 0.000 0.981 125 Q CA 2.518 58.340 55.803 0.033 0.000 0.856 125 Q CB -0.597 28.148 28.738 0.011 0.000 0.902 125 Q HN 0.823 nan 8.270 nan 0.000 0.425 126 K N -0.425 119.963 120.400 -0.019 0.000 2.352 126 K HA 0.135 4.452 4.320 -0.005 0.000 0.194 126 K C 0.431 176.744 176.600 -0.477 0.000 1.038 126 K CA 0.264 56.423 56.287 -0.214 0.000 1.023 126 K CB 0.295 32.660 32.500 -0.226 0.000 0.840 126 K HN 0.134 nan 8.250 nan 0.000 0.519 127 F N 2.080 122.028 119.950 -0.003 0.000 2.523 127 F HA 0.334 4.858 4.527 -0.006 0.000 0.322 127 F C 0.168 176.058 175.800 0.150 0.000 1.361 127 F CA -0.920 57.097 58.000 0.030 0.000 1.151 127 F CB 1.034 40.021 39.000 -0.021 0.000 1.391 127 F HN 0.087 nan 8.300 nan 0.000 0.566 128 Q N -0.119 119.771 119.800 0.151 0.000 2.317 128 Q HA 0.520 4.857 4.340 -0.005 0.000 0.229 128 Q C 1.201 177.199 176.000 -0.004 0.000 0.984 128 Q CA 0.230 56.055 55.803 0.038 0.000 0.911 128 Q CB 1.218 29.898 28.738 -0.095 0.000 1.217 128 Q HN 0.769 nan 8.270 nan 0.000 0.501 129 G N -0.089 108.621 108.800 -0.150 0.000 2.148 129 G HA2 -0.237 3.719 3.960 -0.005 0.000 0.254 129 G HA3 -0.237 3.719 3.960 -0.005 0.000 0.254 129 G C -0.130 174.797 174.900 0.044 0.000 0.981 129 G CA 0.038 45.093 45.100 -0.075 0.000 0.670 129 G HN 0.402 nan 8.290 nan 0.000 0.528 130 V N 2.179 122.216 119.914 0.206 0.000 2.353 130 V HA 0.561 4.678 4.120 -0.005 0.000 0.264 130 V C 0.867 177.096 176.094 0.225 0.000 1.049 130 V CA 0.264 62.677 62.300 0.189 0.000 0.896 130 V CB 0.380 32.333 31.823 0.217 0.000 1.025 130 V HN 0.730 nan 8.190 nan 0.000 0.475 131 R N 4.878 125.425 120.500 0.078 0.000 2.939 131 R HA 0.745 5.081 4.340 -0.005 0.000 0.254 131 R C -1.346 174.757 176.300 -0.328 0.000 1.123 131 R CA -1.053 55.063 56.100 0.027 0.000 1.020 131 R CB 1.293 31.669 30.300 0.127 0.000 1.206 131 R HN 0.311 nan 8.270 nan 0.000 0.491 132 L N 2.376 123.079 121.223 -0.867 0.000 2.289 132 L HA 0.399 4.736 4.340 -0.005 0.000 0.285 132 L C -0.032 176.441 176.870 -0.661 0.000 1.049 132 L CA -0.586 53.678 54.840 -0.961 0.000 0.804 132 L CB 1.286 42.358 42.059 -1.644 0.000 1.195 132 L HN 0.600 nan 8.230 nan 0.000 0.428 133 L N 3.445 124.316 121.223 -0.587 0.000 2.436 133 L HA 0.359 4.696 4.340 -0.005 0.000 0.265 133 L C 0.624 177.168 176.870 -0.543 0.000 1.168 133 L CA -0.336 54.063 54.840 -0.736 0.000 0.815 133 L CB 0.475 41.950 42.059 -0.974 0.000 1.109 133 L HN 0.525 nan 8.230 nan 0.000 0.462 134 R N 2.238 122.440 120.500 -0.497 0.000 2.233 134 R HA 0.260 4.597 4.340 -0.005 0.000 0.334 134 R C -0.743 175.458 176.300 -0.165 0.000 1.037 134 R CA -0.368 55.598 56.100 -0.224 0.000 0.920 134 R CB 0.612 30.861 30.300 -0.084 0.000 1.137 134 R HN 0.604 nan 8.270 nan 0.000 0.492 135 Q N 1.849 121.587 119.800 -0.103 0.000 2.193 135 Q HA 0.123 4.459 4.340 -0.005 0.000 0.246 135 Q C -0.859 175.169 176.000 0.047 0.000 0.959 135 Q CA -0.829 54.991 55.803 0.028 0.000 0.904 135 Q CB 1.447 30.202 28.738 0.029 0.000 1.238 135 Q HN 0.558 nan 8.270 nan 0.000 0.469 136 D N 0.606 121.049 120.400 0.070 0.000 2.390 136 D HA 0.046 4.682 4.640 -0.005 0.000 0.249 136 D C -1.834 174.470 176.300 0.006 0.000 1.144 136 D CA -1.441 52.583 54.000 0.040 0.000 0.880 136 D CB 1.070 41.893 40.800 0.038 0.000 1.182 136 D HN 0.121 nan 8.370 nan 0.000 0.451 137 P HA -0.205 nan 4.420 nan 0.000 0.215 137 P C 1.325 178.640 177.300 0.025 0.000 1.163 137 P CA 0.849 63.953 63.100 0.008 0.000 0.894 137 P CB 0.124 31.829 31.700 0.008 0.000 0.791 138 I N -0.441 120.171 120.570 0.069 0.000 2.142 138 I HA -0.209 3.958 4.170 -0.005 0.000 0.240 138 I C 2.406 178.512 176.117 -0.019 0.000 1.078 138 I CA 1.654 63.063 61.300 0.181 0.000 1.343 138 I CB -1.536 36.625 38.000 0.269 0.000 1.046 138 I HN 0.120 nan 8.210 nan 0.000 0.405 139 E N 0.167 120.119 120.200 -0.414 0.000 2.058 139 E HA -0.291 4.056 4.350 -0.005 0.000 0.194 139 E C 2.525 178.819 176.600 -0.509 0.000 0.997 139 E CA 2.049 57.737 56.400 -1.186 0.000 0.801 139 E CB -0.116 29.143 29.700 -0.736 0.000 0.746 139 E HN 0.504 nan 8.360 nan 0.000 0.450 140 C N 0.492 119.703 119.300 -0.149 0.000 2.432 140 C HA -0.080 4.377 4.460 -0.005 0.000 0.277 140 C C 2.627 177.710 174.990 0.154 0.000 1.249 140 C CA 0.801 59.868 59.018 0.082 0.000 1.725 140 C CB -1.241 26.571 27.740 0.120 0.000 2.028 140 C HN 0.625 nan 8.230 nan 0.000 0.477 141 L N -0.443 120.801 121.223 0.035 0.000 1.970 141 L HA -0.140 4.197 4.340 -0.005 0.000 0.212 141 L C 2.391 179.187 176.870 -0.123 0.000 1.071 141 L CA 2.312 57.108 54.840 -0.073 0.000 0.751 141 L CB -0.604 41.323 42.059 -0.220 0.000 0.889 141 L HN 0.334 nan 8.230 nan 0.000 0.432 142 F N -0.667 119.350 119.950 0.112 0.000 2.325 142 F HA -0.120 4.403 4.527 -0.006 0.000 0.299 142 F C 2.664 178.547 175.800 0.139 0.000 1.090 142 F CA 1.073 59.184 58.000 0.184 0.000 1.392 142 F CB -0.411 38.801 39.000 0.353 0.000 1.053 142 F HN 0.045 nan 8.300 nan 0.000 0.521 143 S N -0.141 115.678 115.700 0.197 0.000 2.356 143 S HA -0.156 4.311 4.470 -0.005 0.000 0.223 143 S C 1.817 176.271 174.600 -0.243 0.000 1.032 143 S CA 1.215 59.397 58.200 -0.029 0.000 1.005 143 S CB -0.590 62.572 63.200 -0.063 0.000 0.867 143 S HN 0.281 nan 8.310 nan 0.000 0.449 144 F N 1.163 121.146 119.950 0.055 0.000 2.407 144 F HA 0.142 4.666 4.527 -0.006 0.000 0.299 144 F C 1.931 177.731 175.800 0.001 0.000 1.097 144 F CA 0.414 58.432 58.000 0.030 0.000 1.422 144 F CB -0.305 38.718 39.000 0.038 0.000 1.067 144 F HN 0.147 nan 8.300 nan 0.000 0.539 145 I N -1.153 119.494 120.570 0.128 0.000 2.361 145 I HA -0.331 3.836 4.170 -0.005 0.000 0.251 145 I C 1.988 178.176 176.117 0.118 0.000 1.133 145 I CA 0.856 62.219 61.300 0.105 0.000 1.413 145 I CB -0.396 37.655 38.000 0.085 0.000 1.073 145 I HN 0.216 nan 8.210 nan 0.000 0.424 146 C N 0.254 119.578 119.300 0.040 0.000 2.481 146 C HA -0.048 4.409 4.460 -0.005 0.000 0.275 146 C C 3.020 177.946 174.990 -0.107 0.000 1.419 146 C CA 1.050 60.040 59.018 -0.048 0.000 1.773 146 C CB -1.173 26.496 27.740 -0.118 0.000 1.862 146 C HN 0.626 nan 8.230 nan 0.000 0.530 147 S N 1.052 116.701 115.700 -0.085 0.000 2.496 147 S HA -0.027 4.440 4.470 -0.005 0.000 0.224 147 S C 0.883 175.547 174.600 0.107 0.000 0.996 147 S CA 0.546 58.728 58.200 -0.030 0.000 0.927 147 S CB -0.573 62.681 63.200 0.090 0.000 0.774 147 S HN 0.664 nan 8.310 nan 0.000 0.524 148 S N 2.309 118.091 115.700 0.137 0.000 2.549 148 S HA 0.220 4.686 4.470 -0.005 0.000 0.286 148 S C 0.321 175.027 174.600 0.175 0.000 1.314 148 S CA -0.135 58.170 58.200 0.176 0.000 1.062 148 S CB -0.190 63.136 63.200 0.210 0.000 0.865 148 S HN 0.558 nan 8.310 nan 0.000 0.498 149 N N 1.425 120.231 118.700 0.176 0.000 2.705 149 N HA -0.231 4.505 4.740 -0.005 0.000 0.255 149 N C -0.874 174.717 175.510 0.135 0.000 1.008 149 N CA 1.097 54.249 53.050 0.169 0.000 0.742 149 N CB -1.503 37.127 38.487 0.239 0.000 0.906 149 N HN 0.870 nan 8.380 nan 0.000 0.541 150 N N -0.270 118.503 118.700 0.121 0.000 3.020 150 N HA 0.451 5.188 4.740 -0.005 0.000 0.248 150 N C -1.537 174.048 175.510 0.125 0.000 1.480 150 N CA -0.490 52.614 53.050 0.088 0.000 0.874 150 N CB 0.827 39.334 38.487 0.033 0.000 1.433 150 N HN 0.453 nan 8.380 nan 0.000 0.530 151 N N -0.260 118.508 118.700 0.113 0.000 2.370 151 N HA 0.440 5.177 4.740 -0.005 0.000 0.303 151 N C 1.003 176.617 175.510 0.174 0.000 1.103 151 N CA -0.719 52.426 53.050 0.159 0.000 0.848 151 N CB 1.563 40.131 38.487 0.136 0.000 1.235 151 N HN 0.530 nan 8.380 nan 0.000 0.496 152 I N 0.259 120.982 120.570 0.256 0.000 2.145 152 I HA -0.372 3.795 4.170 -0.005 0.000 0.244 152 I C 2.387 178.663 176.117 0.264 0.000 1.075 152 I CA 1.999 63.504 61.300 0.342 0.000 1.332 152 I CB -0.576 37.631 38.000 0.345 0.000 1.033 152 I HN 0.834 nan 8.210 nan 0.000 0.410 153 A N 0.441 123.375 122.820 0.190 0.000 1.883 153 A HA -0.236 4.081 4.320 -0.005 0.000 0.217 153 A C 2.492 180.143 177.584 0.112 0.000 1.186 153 A CA 1.584 53.712 52.037 0.151 0.000 0.624 153 A CB -0.601 18.470 19.000 0.119 0.000 0.822 153 A HN 0.281 nan 8.150 nan 0.000 0.444 154 R N -0.398 120.151 120.500 0.082 0.000 2.073 154 R HA -0.076 4.260 4.340 -0.005 0.000 0.234 154 R C 2.093 178.392 176.300 -0.001 0.000 1.134 154 R CA 1.673 57.795 56.100 0.037 0.000 0.952 154 R CB -0.606 29.709 30.300 0.025 0.000 0.850 154 R HN 0.633 nan 8.270 nan 0.000 0.433 155 I N 0.238 120.791 120.570 -0.028 0.000 2.151 155 I HA -0.322 3.845 4.170 -0.005 0.000 0.243 155 I C 2.202 178.228 176.117 -0.153 0.000 1.080 155 I CA 1.800 62.987 61.300 -0.190 0.000 1.339 155 I CB -0.582 37.171 38.000 -0.413 0.000 1.039 155 I HN 0.191 nan 8.210 nan 0.000 0.409 156 T N 0.448 115.038 114.554 0.059 0.000 2.720 156 T HA -0.156 4.191 4.350 -0.005 0.000 0.268 156 T C 1.912 176.662 174.700 0.084 0.000 1.037 156 T CA 1.584 63.789 62.100 0.176 0.000 1.144 156 T CB -0.780 68.249 68.868 0.269 0.000 0.864 156 T HN 0.625 nan 8.240 nan 0.000 0.444 157 G N 0.878 109.707 108.800 0.048 0.000 2.402 157 G HA2 -0.150 3.807 3.960 -0.005 0.000 0.216 157 G HA3 -0.150 3.807 3.960 -0.005 0.000 0.216 157 G C 1.571 176.462 174.900 -0.014 0.000 1.162 157 G CA 0.595 45.706 45.100 0.019 0.000 0.777 157 G HN 0.397 nan 8.290 nan 0.000 0.539 158 M N 0.043 119.621 119.600 -0.036 0.000 2.080 158 M HA -0.083 4.394 4.480 -0.005 0.000 0.260 158 M C 2.685 178.953 176.300 -0.053 0.000 1.068 158 M CA 1.079 56.344 55.300 -0.058 0.000 1.109 158 M CB -0.360 32.189 32.600 -0.085 0.000 1.342 158 M HN 0.103 nan 8.290 nan 0.000 0.405 159 V N 0.372 120.262 119.914 -0.041 0.000 2.407 159 V HA -0.259 3.858 4.120 -0.005 0.000 0.248 159 V C 2.047 178.146 176.094 0.008 0.000 1.055 159 V CA 1.925 64.235 62.300 0.016 0.000 1.049 159 V CB -0.772 31.100 31.823 0.082 0.000 0.662 159 V HN 0.490 nan 8.190 nan 0.000 0.455 160 E N -0.132 120.073 120.200 0.008 0.000 2.072 160 E HA -0.186 4.160 4.350 -0.005 0.000 0.191 160 E C 2.472 179.018 176.600 -0.091 0.000 0.985 160 E CA 1.041 57.429 56.400 -0.020 0.000 0.801 160 E CB -0.179 29.516 29.700 -0.008 0.000 0.750 160 E HN 0.545 nan 8.360 nan 0.000 0.452 161 R N 0.388 120.834 120.500 -0.090 0.000 2.115 161 R HA -0.098 4.239 4.340 -0.005 0.000 0.230 161 R C 2.490 178.693 176.300 -0.162 0.000 1.111 161 R CA 0.610 56.633 56.100 -0.127 0.000 0.976 161 R CB -0.314 29.933 30.300 -0.090 0.000 0.870 161 R HN 0.134 nan 8.270 nan 0.000 0.445 162 L N 0.564 121.711 121.223 -0.127 0.000 2.017 162 L HA -0.163 4.174 4.340 -0.005 0.000 0.208 162 L C 2.061 178.819 176.870 -0.186 0.000 1.073 162 L CA 1.760 56.528 54.840 -0.120 0.000 0.745 162 L CB -0.572 41.399 42.059 -0.146 0.000 0.894 162 L HN 0.110 nan 8.230 nan 0.000 0.432 163 C N -0.519 118.629 119.300 -0.253 0.000 2.440 163 C HA -0.137 4.320 4.460 -0.005 0.000 0.278 163 C C 2.754 177.517 174.990 -0.378 0.000 1.295 163 C CA 0.994 59.845 59.018 -0.277 0.000 1.738 163 C CB -0.932 26.721 27.740 -0.145 0.000 1.987 163 C HN 0.714 nan 8.230 nan 0.000 0.492 164 Q N 0.948 120.444 119.800 -0.507 0.000 2.050 164 Q HA -0.176 4.160 4.340 -0.005 0.000 0.202 164 Q C 2.282 177.835 176.000 -0.745 0.000 0.980 164 Q CA 1.984 57.208 55.803 -0.964 0.000 0.840 164 Q CB -0.225 28.194 28.738 -0.533 0.000 0.898 164 Q HN 0.661 nan 8.270 nan 0.000 0.424 165 A N -0.814 121.682 122.820 -0.540 0.000 1.968 165 A HA -0.049 4.268 4.320 -0.005 0.000 0.217 165 A C 1.103 178.107 177.584 -0.966 0.000 1.169 165 A CA 0.921 52.516 52.037 -0.737 0.000 0.638 165 A CB -0.143 18.288 19.000 -0.947 0.000 0.812 165 A HN 0.479 nan 8.150 nan 0.000 0.446 166 F N -1.250 118.527 119.950 -0.288 0.000 2.746 166 F HA 0.353 4.877 4.527 -0.006 0.000 0.320 166 F C 1.215 176.909 175.800 -0.176 0.000 1.097 166 F CA -0.141 57.729 58.000 -0.217 0.000 1.195 166 F CB 0.436 39.284 39.000 -0.254 0.000 1.056 166 F HN 0.204 nan 8.300 nan 0.000 0.562 167 G N 0.605 109.371 108.800 -0.056 0.000 2.434 167 G HA2 0.555 4.512 3.960 -0.005 0.000 0.330 167 G HA3 0.555 4.512 3.960 -0.005 0.000 0.330 167 G C -2.866 172.125 174.900 0.153 0.000 1.155 167 G CA -1.786 43.326 45.100 0.020 0.000 0.917 167 G HN -0.258 nan 8.290 nan 0.000 0.493 168 P HA 0.136 nan 4.420 nan 0.000 0.268 168 P C -0.041 177.281 177.300 0.037 0.000 1.204 168 P CA -0.274 62.876 63.100 0.084 0.000 0.768 168 P CB 0.590 32.320 31.700 0.049 0.000 0.842 169 R N 3.718 124.174 120.500 -0.072 0.000 2.442 169 R HA 0.164 4.501 4.340 -0.005 0.000 0.291 169 R C 0.377 176.547 176.300 -0.217 0.000 1.069 169 R CA 0.006 55.873 56.100 -0.389 0.000 1.022 169 R CB -0.033 30.106 30.300 -0.268 0.000 0.976 169 R HN 0.496 nan 8.270 nan 0.000 0.443 170 L N 4.671 125.758 121.223 -0.227 0.000 2.546 170 L HA 0.311 4.648 4.340 -0.005 0.000 0.185 170 L C 0.409 177.226 176.870 -0.090 0.000 1.247 170 L CA 0.094 54.874 54.840 -0.101 0.000 0.848 170 L CB -0.063 41.968 42.059 -0.046 0.000 1.133 170 L HN 0.667 nan 8.230 nan 0.000 0.504 171 I N -3.734 116.794 120.570 -0.070 0.000 3.181 171 I HA 0.423 4.590 4.170 -0.005 0.000 0.311 171 I C -0.917 175.188 176.117 -0.020 0.000 1.287 171 I CA -0.630 60.635 61.300 -0.058 0.000 0.958 171 I CB 1.932 39.889 38.000 -0.072 0.000 1.294 171 I HN 0.026 nan 8.210 nan 0.000 0.467 172 Q N 1.935 121.713 119.800 -0.037 0.000 2.333 172 Q HA 0.708 5.045 4.340 -0.005 0.000 0.267 172 Q C -2.093 173.868 176.000 -0.065 0.000 1.012 172 Q CA -0.820 54.965 55.803 -0.031 0.000 0.824 172 Q CB 1.951 30.665 28.738 -0.040 0.000 1.290 172 Q HN 0.728 nan 8.270 nan 0.000 0.449 173 L N 4.784 125.952 121.223 -0.092 0.000 2.376 173 L HA 0.389 4.725 4.340 -0.005 0.000 0.275 173 L C -0.003 176.821 176.870 -0.076 0.000 0.987 173 L CA 0.409 55.103 54.840 -0.244 0.000 0.828 173 L CB 1.342 42.931 42.059 -0.784 0.000 1.249 173 L HN 0.889 nan 8.230 nan 0.000 0.409 174 D N 1.557 121.961 120.400 0.008 0.000 3.685 174 D HA -0.282 4.354 4.640 -0.005 0.000 0.152 174 D C 0.332 176.651 176.300 0.031 0.000 0.966 174 D CA 1.989 56.031 54.000 0.069 0.000 1.085 174 D CB -0.121 40.785 40.800 0.176 0.000 0.521 174 D HN 0.813 nan 8.370 nan 0.000 0.543 175 D N 0.724 121.151 120.400 0.044 0.000 2.388 175 D HA 0.223 4.860 4.640 -0.005 0.000 0.221 175 D C 0.132 176.424 176.300 -0.013 0.000 1.133 175 D CA -0.032 53.971 54.000 0.005 0.000 0.831 175 D CB -0.023 40.776 40.800 -0.001 0.000 0.962 175 D HN 0.136 nan 8.370 nan 0.000 0.502 176 V N 0.744 120.656 119.914 -0.002 0.000 2.370 176 V HA 0.359 4.475 4.120 -0.005 0.000 0.283 176 V C 0.231 176.207 176.094 -0.195 0.000 1.023 176 V CA -0.505 61.727 62.300 -0.113 0.000 0.857 176 V CB 1.532 33.294 31.823 -0.101 0.000 0.985 176 V HN 0.035 nan 8.190 nan 0.000 0.443 177 T N 5.308 119.739 114.554 -0.205 0.000 2.743 177 T HA 0.524 4.871 4.350 -0.005 0.000 0.292 177 T C -0.608 173.958 174.700 -0.223 0.000 0.972 177 T CA -0.094 61.916 62.100 -0.151 0.000 0.967 177 T CB 0.205 69.044 68.868 -0.048 0.000 0.926 177 T HN 0.407 nan 8.240 nan 0.000 0.459 178 Y N 2.817 123.054 120.300 -0.105 0.000 2.299 178 Y HA 0.328 4.876 4.550 -0.005 0.000 0.326 178 Y C 1.270 177.052 175.900 -0.197 0.000 1.164 178 Y CA -0.388 57.668 58.100 -0.073 0.000 1.234 178 Y CB 0.746 39.146 38.460 -0.100 0.000 1.219 178 Y HN 0.563 nan 8.280 nan 0.000 0.497 179 H N 0.738 119.853 119.070 0.076 0.000 2.690 179 H HA 0.397 4.949 4.556 -0.005 0.000 0.368 179 H C 0.065 175.426 175.328 0.057 0.000 1.150 179 H CA -0.882 55.184 56.048 0.030 0.000 1.174 179 H CB 1.995 31.737 29.762 -0.033 0.000 1.684 179 H HN 0.896 nan 8.280 nan 0.000 0.538 180 G N 0.899 109.789 108.800 0.150 0.000 2.572 180 G HA2 0.210 4.167 3.960 -0.005 0.000 0.261 180 G HA3 0.210 4.167 3.960 -0.005 0.000 0.261 180 G C -0.632 174.366 174.900 0.163 0.000 1.197 180 G CA -0.376 44.813 45.100 0.148 0.000 0.870 180 G HN 0.400 nan 8.290 nan 0.000 0.548 181 F N 1.220 121.215 119.950 0.076 0.000 2.471 181 F HA 0.374 4.898 4.527 -0.005 0.000 0.353 181 F C -1.463 174.366 175.800 0.050 0.000 1.113 181 F CA -1.467 56.574 58.000 0.067 0.000 1.262 181 F CB 0.894 39.941 39.000 0.078 0.000 1.146 181 F HN 0.181 nan 8.300 nan 0.000 0.578 182 P HA 0.063 nan 4.420 nan 0.000 0.268 182 P C -1.085 176.216 177.300 0.002 0.000 1.208 182 P CA -0.149 62.840 63.100 -0.185 0.000 0.777 182 P CB 0.543 32.032 31.700 -0.351 0.000 0.875 183 S N 1.416 117.122 115.700 0.009 0.000 2.669 183 S HA 0.260 4.726 4.470 -0.005 0.000 0.270 183 S C 1.263 175.849 174.600 -0.023 0.000 1.225 183 S CA -0.650 57.578 58.200 0.047 0.000 0.991 183 S CB 0.182 63.413 63.200 0.052 0.000 0.987 183 S HN 0.292 nan 8.310 nan 0.000 0.552 184 L N 0.488 121.727 121.223 0.026 0.000 2.042 184 L HA -0.176 4.161 4.340 -0.005 0.000 0.210 184 L C 2.904 179.757 176.870 -0.028 0.000 1.076 184 L CA 1.459 56.304 54.840 0.008 0.000 0.749 184 L CB -0.695 41.426 42.059 0.104 0.000 0.893 184 L HN 0.689 nan 8.230 nan 0.000 0.432 185 Q N -0.228 119.573 119.800 0.002 0.000 2.061 185 Q HA -0.204 4.133 4.340 -0.005 0.000 0.204 185 Q C 2.351 178.335 176.000 -0.025 0.000 0.984 185 Q CA 2.077 57.880 55.803 -0.000 0.000 0.846 185 Q CB -0.577 28.173 28.738 0.020 0.000 0.902 185 Q HN 0.535 nan 8.270 nan 0.000 0.421 186 A N 0.085 122.887 122.820 -0.031 0.000 1.902 186 A HA -0.128 4.188 4.320 -0.005 0.000 0.217 186 A C 2.035 179.509 177.584 -0.183 0.000 1.181 186 A CA 1.238 53.261 52.037 -0.023 0.000 0.623 186 A CB -0.692 18.330 19.000 0.036 0.000 0.818 186 A HN 0.357 nan 8.150 nan 0.000 0.443 187 L N -1.010 120.040 121.223 -0.289 0.000 2.201 187 L HA -0.107 4.230 4.340 -0.005 0.000 0.212 187 L C 2.789 179.490 176.870 -0.282 0.000 1.105 187 L CA 0.850 55.421 54.840 -0.448 0.000 0.775 187 L CB -0.371 41.336 42.059 -0.587 0.000 0.913 187 L HN 0.433 nan 8.230 nan 0.000 0.440 188 A N 0.165 122.894 122.820 -0.151 0.000 2.169 188 A HA 0.205 4.522 4.320 -0.005 0.000 0.212 188 A C 1.491 179.039 177.584 -0.060 0.000 1.153 188 A CA 0.498 52.492 52.037 -0.072 0.000 0.756 188 A CB -0.743 18.244 19.000 -0.022 0.000 0.813 188 A HN 0.332 nan 8.150 nan 0.000 0.471 189 G N 0.915 109.673 108.800 -0.071 0.000 2.771 189 G HA2 0.343 4.300 3.960 -0.005 0.000 0.242 189 G HA3 0.343 4.300 3.960 -0.005 0.000 0.242 189 G C -2.232 172.662 174.900 -0.010 0.000 1.233 189 G CA -0.564 44.524 45.100 -0.020 0.000 0.858 189 G HN 0.275 nan 8.290 nan 0.000 0.591 190 P HA 0.162 nan 4.420 nan 0.000 0.271 190 P C -0.220 177.110 177.300 0.049 0.000 1.216 190 P CA 0.133 63.249 63.100 0.027 0.000 0.771 190 P CB 0.870 32.587 31.700 0.029 0.000 0.864 191 E N -0.301 119.923 120.200 0.039 0.000 3.170 191 E HA -0.170 4.176 4.350 -0.005 0.000 0.284 191 E C 0.969 177.627 176.600 0.097 0.000 0.967 191 E CA 0.155 56.590 56.400 0.059 0.000 0.919 191 E CB -1.943 27.795 29.700 0.064 0.000 1.469 191 E HN 0.204 nan 8.360 nan 0.000 0.444 192 V N 0.521 120.451 119.914 0.028 0.000 2.343 192 V HA -0.296 3.820 4.120 -0.005 0.000 0.247 192 V C 2.500 178.574 176.094 -0.034 0.000 1.051 192 V CA 2.547 64.800 62.300 -0.078 0.000 1.036 192 V CB -0.385 31.219 31.823 -0.365 0.000 0.654 192 V HN 0.391 nan 8.190 nan 0.000 0.451 193 E N 0.438 120.622 120.200 -0.027 0.000 2.038 193 E HA -0.278 4.069 4.350 -0.005 0.000 0.195 193 E C 2.230 178.852 176.600 0.036 0.000 1.000 193 E CA 1.683 58.078 56.400 -0.009 0.000 0.803 193 E CB -0.282 29.416 29.700 -0.004 0.000 0.750 193 E HN 0.547 nan 8.360 nan 0.000 0.448 194 A N 0.916 123.771 122.820 0.058 0.000 1.908 194 A HA -0.246 4.071 4.320 -0.005 0.000 0.218 194 A C 2.165 179.827 177.584 0.129 0.000 1.181 194 A CA 1.886 53.963 52.037 0.067 0.000 0.627 194 A CB -0.957 18.071 19.000 0.047 0.000 0.818 194 A HN 0.482 nan 8.150 nan 0.000 0.445 195 H N 0.149 119.259 119.070 0.066 0.000 2.357 195 H HA 0.027 4.580 4.556 -0.005 0.000 0.301 195 H C 1.824 177.208 175.328 0.093 0.000 1.082 195 H CA 1.750 57.860 56.048 0.104 0.000 1.342 195 H CB -0.391 29.520 29.762 0.249 0.000 1.389 195 H HN 0.402 nan 8.280 nan 0.000 0.511 196 L N -0.132 121.201 121.223 0.183 0.000 2.141 196 L HA -0.126 4.210 4.340 -0.005 0.000 0.209 196 L C 2.833 179.725 176.870 0.036 0.000 1.094 196 L CA 0.973 55.845 54.840 0.053 0.000 0.763 196 L CB -0.249 41.792 42.059 -0.029 0.000 0.908 196 L HN 0.182 nan 8.230 nan 0.000 0.437 197 R N 0.193 120.720 120.500 0.044 0.000 2.092 197 R HA -0.129 4.208 4.340 -0.005 0.000 0.231 197 R C 2.209 178.528 176.300 0.031 0.000 1.119 197 R CA 1.092 57.202 56.100 0.017 0.000 0.970 197 R CB -0.116 30.192 30.300 0.014 0.000 0.864 197 R HN 0.305 nan 8.270 nan 0.000 0.440 198 K N 0.474 120.916 120.400 0.070 0.000 2.283 198 K HA -0.041 4.276 4.320 -0.005 0.000 0.202 198 K C 1.523 178.160 176.600 0.061 0.000 1.048 198 K CA 0.754 57.079 56.287 0.062 0.000 0.948 198 K CB 0.107 32.650 32.500 0.072 0.000 0.742 198 K HN 0.178 nan 8.250 nan 0.000 0.458 199 L N -0.003 121.262 121.223 0.070 0.000 2.612 199 L HA 0.107 4.444 4.340 -0.005 0.000 0.230 199 L C 0.827 177.692 176.870 -0.008 0.000 1.140 199 L CA 0.098 54.952 54.840 0.024 0.000 0.896 199 L CB 0.030 42.086 42.059 -0.005 0.000 1.065 199 L HN 0.359 nan 8.230 nan 0.000 0.447 200 G N 0.180 108.975 108.800 -0.009 0.000 2.147 200 G HA2 -0.284 3.673 3.960 -0.005 0.000 0.244 200 G HA3 -0.284 3.673 3.960 -0.005 0.000 0.244 200 G C 0.438 175.303 174.900 -0.058 0.000 1.005 200 G CA 0.018 45.102 45.100 -0.028 0.000 0.713 200 G HN 0.251 nan 8.290 nan 0.000 0.515 201 L N 0.505 121.686 121.223 -0.071 0.000 2.599 201 L HA 0.462 4.799 4.340 -0.005 0.000 0.230 201 L C 2.173 178.925 176.870 -0.196 0.000 1.141 201 L CA 1.877 56.647 54.840 -0.117 0.000 0.877 201 L CB -0.593 41.407 42.059 -0.097 0.000 1.009 201 L HN 1.293 nan 8.230 nan 0.000 0.447 202 G N 0.112 108.818 108.800 -0.157 0.000 2.575 202 G HA2 -0.441 3.516 3.960 -0.005 0.000 0.267 202 G HA3 -0.441 3.516 3.960 -0.005 0.000 0.267 202 G C 0.646 175.412 174.900 -0.223 0.000 1.264 202 G CA 0.573 45.557 45.100 -0.193 0.000 0.935 202 G HN 0.409 nan 8.290 nan 0.000 0.568 203 Y N 0.139 120.357 120.300 -0.137 0.000 2.483 203 Y HA 0.112 4.659 4.550 -0.005 0.000 0.291 203 Y C 2.722 178.337 175.900 -0.476 0.000 1.143 203 Y CA 1.562 59.506 58.100 -0.261 0.000 1.289 203 Y CB -0.517 37.793 38.460 -0.251 0.000 0.983 203 Y HN 0.446 nan 8.280 nan 0.000 0.556 204 R N 0.849 120.993 120.500 -0.593 0.000 2.237 204 R HA 0.018 4.355 4.340 -0.005 0.000 0.219 204 R C 2.483 178.688 176.300 -0.158 0.000 1.080 204 R CA 0.697 56.579 56.100 -0.364 0.000 0.995 204 R CB -0.365 29.825 30.300 -0.184 0.000 0.875 204 R HN 0.525 nan 8.270 nan 0.000 0.462 205 A N 1.462 124.188 122.820 -0.157 0.000 1.917 205 A HA -0.248 4.069 4.320 -0.005 0.000 0.219 205 A C 2.137 179.698 177.584 -0.039 0.000 1.182 205 A CA 1.656 53.648 52.037 -0.075 0.000 0.633 205 A CB -0.349 18.613 19.000 -0.063 0.000 0.819 205 A HN 0.117 nan 8.150 nan 0.000 0.448 206 R N -1.248 119.207 120.500 -0.075 0.000 2.075 206 R HA -0.102 4.234 4.340 -0.005 0.000 0.232 206 R C 1.807 178.184 176.300 0.128 0.000 1.126 206 R CA 1.633 57.730 56.100 -0.005 0.000 0.963 206 R CB -0.911 29.368 30.300 -0.035 0.000 0.858 206 R HN 0.548 nan 8.270 nan 0.000 0.435 207 Y N -0.204 120.148 120.300 0.086 0.000 2.165 207 Y HA -0.177 4.370 4.550 -0.005 0.000 0.286 207 Y C 2.359 178.334 175.900 0.125 0.000 1.155 207 Y CA 0.982 59.138 58.100 0.094 0.000 1.164 207 Y CB -1.035 37.484 38.460 0.099 0.000 0.978 207 Y HN -0.116 nan 8.280 nan 0.000 0.513 208 V N -0.928 119.166 119.914 0.299 0.000 2.261 208 V HA -0.284 3.833 4.120 -0.005 0.000 0.246 208 V C 2.585 178.819 176.094 0.232 0.000 1.047 208 V CA 2.065 64.565 62.300 0.332 0.000 1.015 208 V CB -1.089 30.832 31.823 0.163 0.000 0.642 208 V HN 0.447 nan 8.190 nan 0.000 0.446 209 S N -0.096 115.653 115.700 0.083 0.000 2.348 209 S HA -0.208 4.259 4.470 -0.005 0.000 0.221 209 S C 2.152 176.801 174.600 0.082 0.000 1.033 209 S CA 1.835 60.048 58.200 0.021 0.000 1.010 209 S CB -0.451 62.741 63.200 -0.013 0.000 0.891 209 S HN 0.604 nan 8.310 nan 0.000 0.442 210 A N 0.615 123.504 122.820 0.113 0.000 1.908 210 A HA -0.044 4.273 4.320 -0.005 0.000 0.218 210 A C 2.459 180.112 177.584 0.116 0.000 1.181 210 A CA 2.230 54.331 52.037 0.107 0.000 0.627 210 A CB -1.185 17.894 19.000 0.131 0.000 0.818 210 A HN 0.586 nan 8.150 nan 0.000 0.445 211 S N -0.463 115.340 115.700 0.173 0.000 2.383 211 S HA 0.056 4.523 4.470 -0.005 0.000 0.227 211 S C 2.279 177.022 174.600 0.239 0.000 1.026 211 S CA 0.974 59.266 58.200 0.153 0.000 0.981 211 S CB -0.375 62.878 63.200 0.087 0.000 0.818 211 S HN 0.785 nan 8.310 nan 0.000 0.472 212 A N 2.009 125.041 122.820 0.353 0.000 1.902 212 A HA -0.100 4.216 4.320 -0.005 0.000 0.217 212 A C 2.140 179.804 177.584 0.134 0.000 1.181 212 A CA 1.248 53.466 52.037 0.302 0.000 0.623 212 A CB -0.425 18.628 19.000 0.087 0.000 0.818 212 A HN 0.406 nan 8.150 nan 0.000 0.443 213 R N -0.589 119.958 120.500 0.079 0.000 2.092 213 R HA -0.027 4.310 4.340 -0.005 0.000 0.231 213 R C 2.473 178.778 176.300 0.007 0.000 1.119 213 R CA 1.092 57.212 56.100 0.032 0.000 0.970 213 R CB -0.439 29.873 30.300 0.020 0.000 0.864 213 R HN 0.510 nan 8.270 nan 0.000 0.440 214 A N 1.248 124.069 122.820 0.002 0.000 1.902 214 A HA -0.144 4.173 4.320 -0.005 0.000 0.217 214 A C 2.130 179.630 177.584 -0.140 0.000 1.181 214 A CA 1.221 53.216 52.037 -0.069 0.000 0.623 214 A CB -0.446 18.511 19.000 -0.073 0.000 0.818 214 A HN 0.178 nan 8.150 nan 0.000 0.443 215 I N -1.291 119.235 120.570 -0.074 0.000 2.252 215 I HA -0.200 3.967 4.170 -0.005 0.000 0.245 215 I C 2.374 178.465 176.117 -0.043 0.000 1.102 215 I CA 0.953 62.201 61.300 -0.088 0.000 1.385 215 I CB -0.178 37.911 38.000 0.148 0.000 1.064 215 I HN 0.281 nan 8.210 nan 0.000 0.414 216 L N 0.372 121.603 121.223 0.013 0.000 2.131 216 L HA -0.106 4.231 4.340 -0.005 0.000 0.206 216 L C 1.963 178.824 176.870 -0.015 0.000 1.087 216 L CA 1.877 56.729 54.840 0.019 0.000 0.767 216 L CB -0.359 41.722 42.059 0.037 0.000 0.917 216 L HN 0.181 nan 8.230 nan 0.000 0.441 217 E N -1.680 118.499 120.200 -0.034 0.000 2.498 217 E HA 0.051 4.398 4.350 -0.005 0.000 0.203 217 E C 0.939 177.497 176.600 -0.069 0.000 1.013 217 E CA 0.139 56.516 56.400 -0.040 0.000 0.927 217 E CB 0.481 30.166 29.700 -0.025 0.000 1.012 217 E HN 0.524 nan 8.360 nan 0.000 0.482 218 E N -0.348 119.780 120.200 -0.120 0.000 2.550 218 E HA 0.053 4.400 4.350 -0.005 0.000 0.206 218 E C 1.369 177.820 176.600 -0.249 0.000 0.845 218 E CA 0.063 56.369 56.400 -0.156 0.000 1.461 218 E CB 0.548 30.154 29.700 -0.157 0.000 1.452 218 E HN -0.054 nan 8.360 nan 0.000 0.780 219 Q N -0.181 119.392 119.800 -0.378 0.000 2.384 219 Q HA 0.168 4.504 4.340 -0.005 0.000 0.207 219 Q C 0.989 176.795 176.000 -0.322 0.000 0.904 219 Q CA 0.928 56.349 55.803 -0.637 0.000 0.933 219 Q CB 1.634 29.468 28.738 -1.506 0.000 1.077 219 Q HN 0.394 nan 8.270 nan 0.000 0.522 220 G N -0.058 108.663 108.800 -0.131 0.000 2.138 220 G HA2 -0.009 3.948 3.960 -0.005 0.000 0.193 220 G HA3 -0.009 3.948 3.960 -0.005 0.000 0.193 220 G C 0.544 175.490 174.900 0.077 0.000 0.998 220 G CA 0.120 45.221 45.100 0.002 0.000 0.668 220 G HN 0.710 nan 8.290 nan 0.000 0.516 221 G N -1.203 107.641 108.800 0.072 0.000 2.693 221 G HA2 0.048 4.005 3.960 -0.005 0.000 0.226 221 G HA3 0.048 4.005 3.960 -0.005 0.000 0.226 221 G C 0.840 175.870 174.900 0.217 0.000 1.354 221 G CA 0.234 45.410 45.100 0.127 0.000 0.873 221 G HN 1.575 nan 8.290 nan 0.000 0.562 222 L N 0.458 121.790 121.223 0.183 0.000 2.051 222 L HA -0.002 4.335 4.340 -0.005 0.000 0.214 222 L C 3.342 180.317 176.870 0.174 0.000 1.076 222 L CA 3.549 58.500 54.840 0.184 0.000 0.758 222 L CB -1.175 40.966 42.059 0.137 0.000 0.890 222 L HN 1.723 nan 8.230 nan 0.000 0.433 223 A N -1.322 121.592 122.820 0.156 0.000 1.958 223 A HA -0.329 3.988 4.320 -0.005 0.000 0.221 223 A C 2.142 179.821 177.584 0.159 0.000 1.178 223 A CA 2.040 54.156 52.037 0.131 0.000 0.642 223 A CB -1.582 17.489 19.000 0.118 0.000 0.816 223 A HN 0.790 nan 8.150 nan 0.000 0.453 224 W N 0.117 121.435 121.300 0.030 0.000 2.358 224 W HA -0.118 4.539 4.660 -0.004 0.000 0.303 224 W C 1.691 178.222 176.519 0.021 0.000 1.208 224 W CA 1.762 59.120 57.345 0.023 0.000 1.274 224 W CB -0.305 29.169 29.460 0.022 0.000 1.138 224 W HN 0.299 nan 8.180 nan 0.000 0.515 225 L N 1.027 122.247 121.223 -0.006 0.000 2.049 225 L HA -0.109 4.228 4.340 -0.005 0.000 0.203 225 L C 2.476 179.233 176.870 -0.189 0.000 1.074 225 L CA 2.176 56.865 54.840 -0.251 0.000 0.749 225 L CB -1.330 40.741 42.059 0.020 0.000 0.907 225 L HN 0.109 nan 8.230 nan 0.000 0.439 226 Q N -0.509 119.259 119.800 -0.054 0.000 2.181 226 Q HA -0.297 4.040 4.340 -0.005 0.000 0.205 226 Q C 2.008 177.969 176.000 -0.066 0.000 0.980 226 Q CA 1.919 57.700 55.803 -0.037 0.000 0.862 226 Q CB -0.327 28.420 28.738 0.015 0.000 0.905 226 Q HN 0.793 nan 8.270 nan 0.000 0.429 227 Q N 0.179 119.928 119.800 -0.085 0.000 2.224 227 Q HA -0.147 4.189 4.340 -0.005 0.000 0.203 227 Q C 1.617 177.541 176.000 -0.126 0.000 0.970 227 Q CA 0.917 56.670 55.803 -0.083 0.000 0.865 227 Q CB -0.241 28.459 28.738 -0.063 0.000 0.922 227 Q HN 0.181 nan 8.270 nan 0.000 0.445 228 L N 1.109 122.203 121.223 -0.215 0.000 2.349 228 L HA -0.104 4.233 4.340 -0.005 0.000 0.220 228 L C 2.248 179.048 176.870 -0.117 0.000 1.130 228 L CA 1.576 56.288 54.840 -0.213 0.000 0.791 228 L CB -0.659 41.207 42.059 -0.323 0.000 0.918 228 L HN 0.263 nan 8.230 nan 0.000 0.444 229 R N -0.618 119.828 120.500 -0.090 0.000 2.148 229 R HA -0.101 4.236 4.340 -0.005 0.000 0.227 229 R C 1.633 177.911 176.300 -0.038 0.000 1.103 229 R CA 0.866 56.934 56.100 -0.053 0.000 0.983 229 R CB 0.004 30.282 30.300 -0.037 0.000 0.874 229 R HN 0.404 nan 8.270 nan 0.000 0.451 230 E N 0.094 120.271 120.200 -0.039 0.000 2.400 230 E HA 0.079 4.426 4.350 -0.005 0.000 0.195 230 E C 0.531 177.116 176.600 -0.024 0.000 1.012 230 E CA 0.218 56.603 56.400 -0.025 0.000 0.875 230 E CB 0.280 29.969 29.700 -0.019 0.000 0.859 230 E HN 0.052 nan 8.360 nan 0.000 0.498 231 S N 1.505 117.183 115.700 -0.037 0.000 2.624 231 S HA 0.209 4.676 4.470 -0.005 0.000 0.263 231 S C 0.562 175.158 174.600 -0.008 0.000 1.287 231 S CA -0.470 57.712 58.200 -0.030 0.000 0.990 231 S CB 0.936 64.102 63.200 -0.056 0.000 0.950 231 S HN 0.269 nan 8.310 nan 0.000 0.561 232 S N 0.617 116.320 115.700 0.004 0.000 2.601 232 S HA 0.198 4.665 4.470 -0.005 0.000 0.271 232 S C 0.819 175.467 174.600 0.080 0.000 1.305 232 S CA -0.518 57.703 58.200 0.035 0.000 1.022 232 S CB 0.073 63.286 63.200 0.021 0.000 0.940 232 S HN 0.700 nan 8.310 nan 0.000 0.525 233 Y N 2.322 122.602 120.300 -0.034 0.000 2.069 233 Y HA -0.209 4.338 4.550 -0.005 0.000 0.278 233 Y C 1.914 177.815 175.900 0.001 0.000 1.175 233 Y CA 2.549 60.635 58.100 -0.023 0.000 1.134 233 Y CB -1.093 37.346 38.460 -0.035 0.000 0.965 233 Y HN 0.839 nan 8.280 nan 0.000 0.498 234 E N 0.203 120.284 120.200 -0.198 0.000 2.085 234 E HA -0.199 4.148 4.350 -0.005 0.000 0.194 234 E C 2.138 178.660 176.600 -0.129 0.000 0.994 234 E CA 1.606 57.832 56.400 -0.290 0.000 0.801 234 E CB -0.277 29.317 29.700 -0.176 0.000 0.743 234 E HN 0.510 nan 8.360 nan 0.000 0.453 235 E N 0.181 120.347 120.200 -0.057 0.000 2.017 235 E HA -0.110 4.237 4.350 -0.005 0.000 0.193 235 E C 1.942 178.523 176.600 -0.032 0.000 0.997 235 E CA 1.402 57.784 56.400 -0.031 0.000 0.804 235 E CB -0.479 29.208 29.700 -0.022 0.000 0.757 235 E HN 0.243 nan 8.360 nan 0.000 0.448 236 A N 0.671 123.473 122.820 -0.030 0.000 1.865 236 A HA -0.282 4.035 4.320 -0.005 0.000 0.217 236 A C 2.276 179.837 177.584 -0.039 0.000 1.191 236 A CA 2.064 54.064 52.037 -0.060 0.000 0.623 236 A CB -1.114 17.872 19.000 -0.023 0.000 0.826 236 A HN 0.502 nan 8.150 nan 0.000 0.444 237 H N 0.117 119.136 119.070 -0.086 0.000 2.352 237 H HA -0.155 4.398 4.556 -0.006 0.000 0.299 237 H C 2.091 177.370 175.328 -0.081 0.000 1.097 237 H CA 2.173 58.163 56.048 -0.097 0.000 1.311 237 H CB -0.135 29.488 29.762 -0.232 0.000 1.377 237 H HN 0.597 nan 8.280 nan 0.000 0.504 238 K N 0.140 120.590 120.400 0.083 0.000 2.057 238 K HA -0.075 4.242 4.320 -0.005 0.000 0.206 238 K C 2.372 179.001 176.600 0.047 0.000 1.050 238 K CA 1.025 57.353 56.287 0.069 0.000 0.935 238 K CB -0.114 32.410 32.500 0.041 0.000 0.715 238 K HN 0.237 nan 8.250 nan 0.000 0.439 239 A N 1.551 124.398 122.820 0.045 0.000 1.883 239 A HA -0.147 4.170 4.320 -0.005 0.000 0.217 239 A C 2.141 179.842 177.584 0.195 0.000 1.186 239 A CA 1.444 53.572 52.037 0.152 0.000 0.624 239 A CB -0.714 18.300 19.000 0.022 0.000 0.822 239 A HN 0.335 nan 8.150 nan 0.000 0.444 240 L N -0.865 120.359 121.223 0.002 0.000 2.083 240 L HA -0.235 4.102 4.340 -0.005 0.000 0.209 240 L C 2.515 179.370 176.870 -0.025 0.000 1.083 240 L CA 1.026 55.860 54.840 -0.011 0.000 0.752 240 L CB -0.644 41.321 42.059 -0.157 0.000 0.899 240 L HN 0.470 nan 8.230 nan 0.000 0.433 241 C N 0.300 119.549 119.300 -0.085 0.000 2.430 241 C HA -0.107 4.350 4.460 -0.005 0.000 0.288 241 C C 2.587 177.563 174.990 -0.023 0.000 1.448 241 C CA 0.557 59.529 59.018 -0.078 0.000 1.784 241 C CB -1.123 26.578 27.740 -0.064 0.000 1.776 241 C HN 0.581 nan 8.230 nan 0.000 0.547 242 I N -1.777 118.809 120.570 0.027 0.000 2.928 242 I HA 0.092 4.259 4.170 -0.005 0.000 0.266 242 I C 0.567 176.676 176.117 -0.013 0.000 1.234 242 I CA 0.718 62.026 61.300 0.013 0.000 1.483 242 I CB -0.365 37.653 38.000 0.030 0.000 1.097 242 I HN 0.078 nan 8.210 nan 0.000 0.455 243 L N 3.094 124.316 121.223 -0.001 0.000 2.410 243 L HA 0.309 4.645 4.340 -0.005 0.000 0.273 243 L C -2.120 174.699 176.870 -0.086 0.000 1.152 243 L CA -1.722 53.101 54.840 -0.029 0.000 0.855 243 L CB -0.198 41.858 42.059 -0.004 0.000 1.129 243 L HN -0.109 nan 8.230 nan 0.000 0.463 244 P HA 0.015 nan 4.420 nan 0.000 0.264 244 P C 0.768 177.844 177.300 -0.373 0.000 1.193 244 P CA 0.764 63.784 63.100 -0.135 0.000 0.763 244 P CB 0.758 32.486 31.700 0.047 0.000 0.810 245 G N 1.589 109.864 108.800 -0.874 0.000 2.199 245 G HA2 -0.216 3.741 3.960 -0.005 0.000 0.254 245 G HA3 -0.216 3.741 3.960 -0.005 0.000 0.254 245 G C 0.010 174.655 174.900 -0.425 0.000 0.982 245 G CA -0.108 44.268 45.100 -1.206 0.000 0.632 245 G HN 0.522 nan 8.290 nan 0.000 0.529 246 V N 1.635 121.382 119.914 -0.277 0.000 2.333 246 V HA 0.714 4.830 4.120 -0.005 0.000 0.274 246 V C 1.059 177.073 176.094 -0.133 0.000 1.028 246 V CA 0.153 62.356 62.300 -0.161 0.000 0.851 246 V CB 0.867 32.609 31.823 -0.136 0.000 1.000 246 V HN 0.682 nan 8.190 nan 0.000 0.456 247 G N 2.929 111.674 108.800 -0.093 0.000 2.795 247 G HA2 0.391 4.348 3.960 -0.005 0.000 0.267 247 G HA3 0.391 4.348 3.960 -0.005 0.000 0.267 247 G C 0.927 175.803 174.900 -0.039 0.000 1.362 247 G CA 0.233 45.303 45.100 -0.050 0.000 1.048 247 G HN 0.493 nan 8.290 nan 0.000 0.547 248 T N -0.106 114.479 114.554 0.051 0.000 2.720 248 T HA -0.167 4.180 4.350 -0.005 0.000 0.268 248 T C 2.212 177.014 174.700 0.169 0.000 1.037 248 T CA 1.679 63.889 62.100 0.184 0.000 1.144 248 T CB -0.164 68.830 68.868 0.210 0.000 0.864 248 T HN 0.438 nan 8.240 nan 0.000 0.444 249 Q N 0.659 120.514 119.800 0.092 0.000 2.046 249 Q HA -0.078 4.259 4.340 -0.005 0.000 0.200 249 Q C 2.484 178.468 176.000 -0.026 0.000 0.975 249 Q CA 1.288 57.127 55.803 0.059 0.000 0.836 249 Q CB -0.428 28.355 28.738 0.076 0.000 0.896 249 Q HN 0.401 nan 8.270 nan 0.000 0.428 250 V N 1.461 121.357 119.914 -0.030 0.000 2.343 250 V HA -0.265 3.852 4.120 -0.005 0.000 0.247 250 V C 2.558 178.559 176.094 -0.154 0.000 1.051 250 V CA 1.797 64.055 62.300 -0.069 0.000 1.036 250 V CB -1.186 30.634 31.823 -0.006 0.000 0.654 250 V HN 0.445 nan 8.190 nan 0.000 0.451 251 A N -0.401 122.312 122.820 -0.179 0.000 1.908 251 A HA -0.271 4.046 4.320 -0.005 0.000 0.218 251 A C 2.063 179.547 177.584 -0.167 0.000 1.181 251 A CA 2.047 53.908 52.037 -0.295 0.000 0.627 251 A CB -0.598 17.979 19.000 -0.706 0.000 0.818 251 A HN 0.538 nan 8.150 nan 0.000 0.445 252 D N -0.512 119.878 120.400 -0.017 0.000 2.117 252 D HA -0.115 4.522 4.640 -0.005 0.000 0.198 252 D C 2.071 178.285 176.300 -0.144 0.000 0.982 252 D CA 1.332 55.385 54.000 0.089 0.000 0.828 252 D CB -0.420 40.461 40.800 0.135 0.000 0.967 252 D HN 0.443 nan 8.370 nan 0.000 0.464 253 C N 0.625 119.731 119.300 -0.323 0.000 2.413 253 C HA -0.117 4.340 4.460 -0.005 0.000 0.276 253 C C 2.868 177.546 174.990 -0.521 0.000 1.236 253 C CA 0.164 58.797 59.018 -0.642 0.000 1.735 253 C CB -0.991 25.962 27.740 -1.312 0.000 2.031 253 C HN 0.346 nan 8.230 nan 0.000 0.474 254 I N 0.032 120.384 120.570 -0.362 0.000 2.179 254 I HA -0.242 3.925 4.170 -0.005 0.000 0.242 254 I C 2.606 178.641 176.117 -0.138 0.000 1.088 254 I CA 1.445 62.633 61.300 -0.187 0.000 1.357 254 I CB -0.621 37.303 38.000 -0.125 0.000 1.051 254 I HN 0.391 nan 8.210 nan 0.000 0.409 255 C N 0.365 119.604 119.300 -0.101 0.000 2.413 255 C HA -0.179 4.277 4.460 -0.005 0.000 0.276 255 C C 2.788 177.713 174.990 -0.108 0.000 1.236 255 C CA 0.767 59.757 59.018 -0.047 0.000 1.735 255 C CB -0.989 26.814 27.740 0.105 0.000 2.031 255 C HN 0.522 nan 8.230 nan 0.000 0.474 256 L N 0.303 121.429 121.223 -0.162 0.000 2.056 256 L HA -0.031 4.305 4.340 -0.005 0.000 0.207 256 L C 2.185 178.945 176.870 -0.183 0.000 1.078 256 L CA 2.070 56.799 54.840 -0.185 0.000 0.749 256 L CB -0.484 41.433 42.059 -0.236 0.000 0.901 256 L HN 0.302 nan 8.230 nan 0.000 0.433 257 M N -1.882 117.595 119.600 -0.205 0.000 2.509 257 M HA 0.223 4.700 4.480 -0.005 0.000 0.250 257 M C 1.423 177.656 176.300 -0.112 0.000 1.132 257 M CA 0.774 55.962 55.300 -0.186 0.000 1.080 257 M CB 0.230 32.731 32.600 -0.165 0.000 1.408 257 M HN 0.387 nan 8.290 nan 0.000 0.484 258 A N -0.458 122.312 122.820 -0.083 0.000 2.295 258 A HA 0.374 4.691 4.320 -0.005 0.000 0.193 258 A C 1.191 178.747 177.584 -0.046 0.000 1.512 258 A CA -0.181 51.827 52.037 -0.049 0.000 1.103 258 A CB 0.432 19.417 19.000 -0.025 0.000 1.331 258 A HN 0.353 nan 8.150 nan 0.000 0.501 259 L N 0.378 121.567 121.223 -0.058 0.000 2.910 259 L HA 0.235 4.572 4.340 -0.005 0.000 0.252 259 L C -0.657 176.188 176.870 -0.041 0.000 1.195 259 L CA -0.199 54.610 54.840 -0.052 0.000 1.003 259 L CB 0.018 42.038 42.059 -0.064 0.000 1.328 259 L HN 0.182 nan 8.230 nan 0.000 0.540 260 D N 1.142 121.522 120.400 -0.033 0.000 2.689 260 D HA -0.137 4.500 4.640 -0.005 0.000 0.237 260 D C -0.100 176.162 176.300 -0.063 0.000 1.148 260 D CA 0.787 54.774 54.000 -0.021 0.000 0.656 260 D CB -0.573 40.221 40.800 -0.010 0.000 1.050 260 D HN 0.245 nan 8.370 nan 0.000 0.426 261 K N 0.395 120.737 120.400 -0.098 0.000 2.432 261 K HA 0.218 4.535 4.320 -0.005 0.000 0.226 261 K C -1.492 174.963 176.600 -0.241 0.000 1.057 261 K CA -1.656 54.514 56.287 -0.196 0.000 1.034 261 K CB 1.363 33.719 32.500 -0.239 0.000 1.561 261 K HN 0.072 nan 8.250 nan 0.000 0.492 262 P HA -0.194 nan 4.420 nan 0.000 0.228 262 P C 0.790 177.971 177.300 -0.199 0.000 1.151 262 P CA 1.096 64.092 63.100 -0.173 0.000 0.770 262 P CB 0.466 31.691 31.700 -0.791 0.000 0.786 263 Q N -0.459 119.147 119.800 -0.323 0.000 2.392 263 Q HA 0.145 4.482 4.340 -0.005 0.000 0.203 263 Q C 0.694 176.459 176.000 -0.392 0.000 0.917 263 Q CA 0.086 55.725 55.803 -0.273 0.000 0.939 263 Q CB -0.459 28.140 28.738 -0.232 0.000 1.063 263 Q HN 0.036 nan 8.270 nan 0.000 0.516 264 A N 1.477 123.925 122.820 -0.621 0.000 2.492 264 A HA 0.420 4.737 4.320 -0.005 0.000 0.254 264 A C -0.351 177.107 177.584 -0.210 0.000 1.091 264 A CA -0.286 51.390 52.037 -0.601 0.000 0.768 264 A CB 0.523 19.198 19.000 -0.542 0.000 1.028 264 A HN 0.149 nan 8.150 nan 0.000 0.498 265 V N 6.422 126.293 119.914 -0.071 0.000 2.304 265 V HA 0.276 4.392 4.120 -0.005 0.000 0.278 265 V C -2.382 173.709 176.094 -0.004 0.000 1.018 265 V CA -1.447 60.830 62.300 -0.039 0.000 0.814 265 V CB 1.358 33.207 31.823 0.042 0.000 1.021 265 V HN 0.782 nan 8.190 nan 0.000 0.440 266 P HA 0.181 nan 4.420 nan 0.000 0.271 266 P C -0.590 176.725 177.300 0.025 0.000 1.226 266 P CA 0.045 63.117 63.100 -0.047 0.000 0.765 266 P CB 0.814 32.406 31.700 -0.179 0.000 0.835 267 V N 4.824 124.804 119.914 0.110 0.000 2.334 267 V HA 0.281 4.398 4.120 -0.005 0.000 0.281 267 V C 0.344 176.590 176.094 0.253 0.000 1.016 267 V CA -0.235 62.188 62.300 0.205 0.000 0.832 267 V CB 0.961 32.922 31.823 0.231 0.000 0.999 267 V HN 0.652 nan 8.190 nan 0.000 0.439 268 D N 4.313 124.888 120.400 0.292 0.000 2.689 268 D HA 0.300 4.937 4.640 -0.005 0.000 0.255 268 D C 1.048 177.526 176.300 0.296 0.000 1.113 268 D CA -0.537 53.625 54.000 0.271 0.000 1.115 268 D CB 1.908 42.889 40.800 0.301 0.000 1.334 268 D HN 0.065 nan 8.370 nan 0.000 0.621 269 V N 0.321 120.314 119.914 0.131 0.000 2.343 269 V HA -0.240 3.877 4.120 -0.005 0.000 0.247 269 V C 2.391 178.442 176.094 -0.072 0.000 1.051 269 V CA 1.604 63.858 62.300 -0.077 0.000 1.036 269 V CB -1.073 30.614 31.823 -0.227 0.000 0.654 269 V HN 0.542 nan 8.190 nan 0.000 0.451 270 H N -0.670 118.492 119.070 0.153 0.000 2.290 270 H HA -0.155 4.398 4.556 -0.005 0.000 0.298 270 H C 2.389 177.871 175.328 0.257 0.000 1.087 270 H CA 1.919 58.082 56.048 0.191 0.000 1.291 270 H CB -0.217 29.645 29.762 0.167 0.000 1.369 270 H HN 0.293 nan 8.280 nan 0.000 0.492 271 M N -1.054 118.810 119.600 0.441 0.000 2.279 271 M HA -0.176 4.300 4.480 -0.005 0.000 0.264 271 M C 2.164 178.673 176.300 0.349 0.000 1.062 271 M CA 0.765 56.274 55.300 0.348 0.000 1.099 271 M CB -1.230 31.529 32.600 0.264 0.000 1.394 271 M HN 0.302 nan 8.290 nan 0.000 0.426 272 W N 0.352 121.745 121.300 0.154 0.000 2.379 272 W HA -0.150 4.506 4.660 -0.005 0.000 0.307 272 W C 2.641 179.276 176.519 0.194 0.000 1.200 272 W CA 1.420 58.833 57.345 0.112 0.000 1.297 272 W CB -0.677 28.786 29.460 0.005 0.000 1.140 272 W HN 0.321 nan 8.180 nan 0.000 0.507 273 H N -0.357 118.950 119.070 0.394 0.000 2.321 273 H HA -0.135 4.418 4.556 -0.005 0.000 0.300 273 H C 2.235 177.712 175.328 0.248 0.000 1.087 273 H CA 1.872 58.084 56.048 0.272 0.000 1.319 273 H CB -0.971 28.904 29.762 0.188 0.000 1.379 273 H HN 0.170 nan 8.280 nan 0.000 0.501 274 I N 0.388 121.203 120.570 0.408 0.000 2.163 274 I HA -0.280 3.887 4.170 -0.005 0.000 0.243 274 I C 2.736 179.117 176.117 0.440 0.000 1.085 274 I CA 1.105 62.633 61.300 0.379 0.000 1.347 274 I CB -0.333 37.904 38.000 0.395 0.000 1.044 274 I HN 0.187 nan 8.210 nan 0.000 0.408 275 A N 0.134 123.195 122.820 0.402 0.000 1.877 275 A HA -0.270 4.047 4.320 -0.005 0.000 0.216 275 A C 2.259 180.011 177.584 0.280 0.000 1.186 275 A CA 1.722 53.913 52.037 0.256 0.000 0.620 275 A CB -0.655 18.188 19.000 -0.262 0.000 0.822 275 A HN 0.478 nan 8.150 nan 0.000 0.443 276 Q N -1.340 118.620 119.800 0.267 0.000 2.049 276 Q HA -0.120 4.217 4.340 -0.005 0.000 0.198 276 Q C 2.446 178.551 176.000 0.175 0.000 0.971 276 Q CA 1.420 57.370 55.803 0.246 0.000 0.833 276 Q CB -0.172 28.747 28.738 0.302 0.000 0.896 276 Q HN 0.668 nan 8.270 nan 0.000 0.434 277 R N 0.499 121.101 120.500 0.170 0.000 2.090 277 R HA -0.115 4.222 4.340 -0.005 0.000 0.228 277 R C 0.731 177.022 176.300 -0.016 0.000 1.110 277 R CA 1.472 57.620 56.100 0.079 0.000 0.973 277 R CB 0.281 30.629 30.300 0.081 0.000 0.869 277 R HN 0.230 nan 8.270 nan 0.000 0.440 278 D N -1.349 119.017 120.400 -0.057 0.000 2.389 278 D HA -0.010 4.626 4.640 -0.005 0.000 0.206 278 D C 0.270 176.197 176.300 -0.622 0.000 1.055 278 D CA 0.621 54.346 54.000 -0.459 0.000 0.856 278 D CB 0.490 40.767 40.800 -0.872 0.000 0.957 278 D HN 0.315 nan 8.370 nan 0.000 0.509 279 Y N -0.108 120.195 120.300 0.006 0.000 2.610 279 Y HA 0.135 4.681 4.550 -0.005 0.000 0.254 279 Y C 0.611 176.544 175.900 0.056 0.000 1.110 279 Y CA -0.358 57.787 58.100 0.074 0.000 1.238 279 Y CB 0.539 39.108 38.460 0.183 0.000 1.322 279 Y HN -0.274 nan 8.280 nan 0.000 0.547 280 S N 0.191 115.976 115.700 0.143 0.000 3.581 280 S HA -0.272 4.195 4.470 -0.005 0.000 0.354 280 S C -0.087 174.567 174.600 0.090 0.000 1.059 280 S CA 0.639 58.888 58.200 0.080 0.000 1.060 280 S CB -1.578 61.636 63.200 0.024 0.000 0.908 280 S HN 0.627 nan 8.310 nan 0.000 0.475 281 W N 3.858 125.093 121.300 -0.109 0.000 2.202 281 W HA 0.504 5.161 4.660 -0.005 0.000 0.332 281 W C 0.396 176.829 176.519 -0.143 0.000 1.263 281 W CA 0.385 57.549 57.345 -0.301 0.000 1.223 281 W CB 0.501 29.518 29.460 -0.738 0.000 1.128 281 W HN 0.486 nan 8.180 nan 0.000 0.573 282 H N 3.182 121.394 119.070 -1.430 0.000 3.046 282 H HA 0.463 5.016 4.556 -0.005 0.000 0.363 282 H C -2.969 171.254 175.328 -1.842 0.000 1.203 282 H CA -2.699 52.587 56.048 -1.271 0.000 1.169 282 H CB 0.726 30.149 29.762 -0.564 0.000 1.851 282 H HN 0.134 nan 8.280 nan 0.000 0.546 283 P HA 0.080 nan 4.420 nan 0.000 0.269 283 P C 0.756 177.635 177.300 -0.701 0.000 1.209 283 P CA 0.671 63.224 63.100 -0.913 0.000 0.776 283 P CB 1.025 32.565 31.700 -0.267 0.000 0.876 284 T N -3.511 110.745 114.554 -0.496 0.000 3.057 284 T HA -0.008 4.339 4.350 -0.005 0.000 0.254 284 T C 1.416 176.012 174.700 -0.173 0.000 0.965 284 T CA 0.737 62.624 62.100 -0.355 0.000 0.978 284 T CB -0.903 67.737 68.868 -0.380 0.000 1.169 284 T HN 0.393 nan 8.240 nan 0.000 0.489 285 T N -0.103 114.377 114.554 -0.123 0.000 3.035 285 T HA 0.449 4.796 4.350 -0.005 0.000 0.259 285 T C 1.617 176.297 174.700 -0.034 0.000 1.078 285 T CA 0.725 62.789 62.100 -0.060 0.000 1.132 285 T CB -0.728 68.121 68.868 -0.033 0.000 0.900 285 T HN 0.698 nan 8.240 nan 0.000 0.480 286 S N 0.584 116.268 115.700 -0.026 0.000 2.562 286 S HA 0.608 5.075 4.470 -0.005 0.000 0.256 286 S C 1.629 176.227 174.600 -0.003 0.000 1.248 286 S CA 0.401 58.607 58.200 0.010 0.000 0.988 286 S CB -0.517 62.719 63.200 0.059 0.000 1.035 286 S HN 0.716 nan 8.310 nan 0.000 0.548 287 Q N -1.982 117.828 119.800 0.017 0.000 2.586 287 Q HA 0.752 5.089 4.340 -0.005 0.000 0.243 287 Q C 1.285 177.295 176.000 0.018 0.000 0.846 287 Q CA 0.963 56.772 55.803 0.009 0.000 0.959 287 Q CB -0.983 27.761 28.738 0.010 0.000 1.227 287 Q HN 1.673 nan 8.270 nan 0.000 0.611 288 A N 0.696 123.539 122.820 0.038 0.000 2.346 288 A HA 0.554 4.871 4.320 -0.005 0.000 0.255 288 A C 1.429 179.053 177.584 0.068 0.000 1.113 288 A CA 0.868 52.931 52.037 0.043 0.000 0.798 288 A CB 0.021 19.047 19.000 0.043 0.000 1.073 288 A HN 0.967 nan 8.150 nan 0.000 0.502 289 K N -0.288 120.152 120.400 0.066 0.000 2.370 289 K HA 0.450 4.767 4.320 -0.005 0.000 0.194 289 K C 0.892 177.598 176.600 0.177 0.000 1.070 289 K CA 1.168 57.516 56.287 0.102 0.000 0.998 289 K CB -0.201 32.336 32.500 0.061 0.000 0.911 289 K HN 1.466 nan 8.250 nan 0.000 0.533 290 G N 0.178 109.002 108.800 0.039 0.000 3.016 290 G HA2 0.564 4.521 3.960 -0.005 0.000 0.270 290 G HA3 0.564 4.521 3.960 -0.005 0.000 0.270 290 G C -2.949 171.670 174.900 -0.470 0.000 1.352 290 G CA -1.735 43.212 45.100 -0.254 0.000 1.060 290 G HN 0.052 nan 8.290 nan 0.000 0.538 291 P HA 0.193 nan 4.420 nan 0.000 0.262 291 P C -0.278 176.916 177.300 -0.176 0.000 1.182 291 P CA 0.456 63.160 63.100 -0.661 0.000 0.761 291 P CB 0.952 32.192 31.700 -0.767 0.000 0.795 292 S N 2.612 118.326 115.700 0.023 0.000 2.578 292 S HA 0.439 4.906 4.470 -0.005 0.000 0.272 292 S C -2.486 172.172 174.600 0.098 0.000 1.145 292 S CA -1.196 57.030 58.200 0.044 0.000 0.835 292 S CB 1.451 64.681 63.200 0.051 0.000 1.104 292 S HN 0.117 nan 8.310 nan 0.000 0.458 293 P HA -0.191 nan 4.420 nan 0.000 0.216 293 P C 1.286 178.640 177.300 0.090 0.000 1.150 293 P CA 1.422 64.567 63.100 0.076 0.000 0.843 293 P CB 0.067 31.797 31.700 0.050 0.000 0.787 294 Q N -0.464 119.390 119.800 0.088 0.000 2.016 294 Q HA -0.104 4.233 4.340 -0.005 0.000 0.200 294 Q C 2.469 178.556 176.000 0.145 0.000 0.978 294 Q CA 2.514 58.371 55.803 0.090 0.000 0.833 294 Q CB -0.728 28.052 28.738 0.070 0.000 0.895 294 Q HN 0.372 nan 8.270 nan 0.000 0.427 295 T N -0.576 114.110 114.554 0.220 0.000 2.821 295 T HA -0.103 4.244 4.350 -0.005 0.000 0.267 295 T C 1.516 176.459 174.700 0.406 0.000 1.046 295 T CA 1.288 63.613 62.100 0.376 0.000 1.139 295 T CB -0.244 68.969 68.868 0.576 0.000 0.871 295 T HN 0.111 nan 8.240 nan 0.000 0.454 296 N N 1.635 120.556 118.700 0.368 0.000 2.084 296 N HA -0.061 4.676 4.740 -0.005 0.000 0.190 296 N C 1.804 177.399 175.510 0.143 0.000 1.030 296 N CA 1.396 54.637 53.050 0.319 0.000 0.849 296 N CB -0.373 38.278 38.487 0.272 0.000 1.012 296 N HN 0.588 nan 8.380 nan 0.000 0.423 297 K N 1.266 121.731 120.400 0.108 0.000 2.057 297 K HA -0.151 4.166 4.320 -0.005 0.000 0.207 297 K C 1.897 178.513 176.600 0.026 0.000 1.049 297 K CA 1.300 57.612 56.287 0.043 0.000 0.931 297 K CB -0.016 32.497 32.500 0.022 0.000 0.714 297 K HN 0.191 nan 8.250 nan 0.000 0.440 298 E N 0.713 120.954 120.200 0.068 0.000 2.051 298 E HA -0.203 4.143 4.350 -0.005 0.000 0.192 298 E C 2.124 178.703 176.600 -0.035 0.000 0.991 298 E CA 0.932 57.382 56.400 0.083 0.000 0.799 298 E CB -0.084 29.732 29.700 0.193 0.000 0.748 298 E HN 0.348 nan 8.360 nan 0.000 0.449 299 L N 0.228 121.300 121.223 -0.253 0.000 2.042 299 L HA -0.126 4.211 4.340 -0.005 0.000 0.210 299 L C 2.380 178.954 176.870 -0.494 0.000 1.076 299 L CA 1.673 55.977 54.840 -0.894 0.000 0.749 299 L CB -0.726 40.641 42.059 -1.153 0.000 0.893 299 L HN 0.352 nan 8.230 nan 0.000 0.432 300 G N -0.385 108.322 108.800 -0.155 0.000 2.418 300 G HA2 -0.301 3.656 3.960 -0.005 0.000 0.217 300 G HA3 -0.301 3.656 3.960 -0.005 0.000 0.217 300 G C 1.297 176.176 174.900 -0.035 0.000 1.158 300 G CA 0.701 45.803 45.100 0.002 0.000 0.771 300 G HN 0.378 nan 8.290 nan 0.000 0.545 301 N N 0.129 118.796 118.700 -0.055 0.000 2.188 301 N HA -0.088 4.648 4.740 -0.005 0.000 0.184 301 N C 1.780 177.224 175.510 -0.110 0.000 1.018 301 N CA 0.798 53.820 53.050 -0.046 0.000 0.858 301 N CB -0.445 38.034 38.487 -0.013 0.000 0.989 301 N HN 0.370 nan 8.380 nan 0.000 0.426 302 F N 1.002 120.741 119.950 -0.353 0.000 2.102 302 F HA -0.079 4.446 4.527 -0.005 0.000 0.298 302 F C 1.964 177.406 175.800 -0.596 0.000 1.105 302 F CA 1.258 58.957 58.000 -0.501 0.000 1.239 302 F CB -0.677 37.827 39.000 -0.827 0.000 0.991 302 F HN -0.091 nan 8.300 nan 0.000 0.474 303 F N 0.269 119.807 119.950 -0.687 0.000 2.216 303 F HA -0.135 4.389 4.527 -0.005 0.000 0.300 303 F C 2.625 178.046 175.800 -0.633 0.000 1.085 303 F CA 1.082 58.523 58.000 -0.931 0.000 1.326 303 F CB -0.407 38.270 39.000 -0.538 0.000 1.027 303 F HN -0.153 nan 8.300 nan 0.000 0.497 304 R N 0.117 120.515 120.500 -0.171 0.000 2.092 304 R HA -0.131 4.206 4.340 -0.005 0.000 0.231 304 R C 2.451 178.666 176.300 -0.142 0.000 1.119 304 R CA 1.586 57.636 56.100 -0.084 0.000 0.970 304 R CB -0.448 29.838 30.300 -0.024 0.000 0.864 304 R HN 0.301 nan 8.270 nan 0.000 0.440 305 S N 0.552 116.108 115.700 -0.240 0.000 2.428 305 S HA -0.106 4.361 4.470 -0.005 0.000 0.230 305 S C 1.890 176.312 174.600 -0.297 0.000 1.014 305 S CA 0.658 58.733 58.200 -0.208 0.000 0.957 305 S CB -0.137 62.955 63.200 -0.181 0.000 0.784 305 S HN 0.196 nan 8.310 nan 0.000 0.499 306 L N 0.093 120.967 121.223 -0.583 0.000 2.068 306 L HA 0.245 4.582 4.340 -0.005 0.000 0.204 306 L C 1.862 178.501 176.870 -0.386 0.000 1.076 306 L CA 1.507 55.926 54.840 -0.702 0.000 0.753 306 L CB -0.690 40.526 42.059 -1.404 0.000 0.910 306 L HN 0.388 nan 8.230 nan 0.000 0.439 307 W N -0.220 120.970 121.300 -0.183 0.000 3.013 307 W HA 0.565 5.222 4.660 -0.005 0.000 0.280 307 W C 1.242 177.836 176.519 0.124 0.000 1.249 307 W CA 0.615 57.900 57.345 -0.101 0.000 1.577 307 W CB -1.147 28.094 29.460 -0.365 0.000 1.057 307 W HN 0.321 nan 8.180 nan 0.000 0.613 308 G N 0.912 109.861 108.800 0.249 0.000 2.545 308 G HA2 -0.265 3.692 3.960 -0.005 0.000 0.216 308 G HA3 -0.265 3.692 3.960 -0.005 0.000 0.216 308 G C -1.694 173.327 174.900 0.201 0.000 1.314 308 G CA -0.243 44.995 45.100 0.231 0.000 0.906 308 G HN -0.129 nan 8.290 nan 0.000 0.563 309 P HA -0.047 nan 4.420 nan 0.000 0.217 309 P C 0.770 178.092 177.300 0.037 0.000 1.148 309 P CA 1.724 64.883 63.100 0.100 0.000 0.834 309 P CB -0.093 31.690 31.700 0.139 0.000 0.783 310 Y N -1.926 118.434 120.300 0.100 0.000 2.751 310 Y HA 0.472 5.018 4.550 -0.006 0.000 0.289 310 Y C 1.855 177.871 175.900 0.193 0.000 1.110 310 Y CA -0.633 57.533 58.100 0.110 0.000 1.251 310 Y CB -0.858 37.636 38.460 0.057 0.000 1.178 310 Y HN -0.106 nan 8.280 nan 0.000 0.540 311 A N 0.013 122.954 122.820 0.201 0.000 1.978 311 A HA -0.175 4.141 4.320 -0.005 0.000 0.220 311 A C 2.530 180.117 177.584 0.004 0.000 1.170 311 A CA 2.026 54.146 52.037 0.139 0.000 0.636 311 A CB -0.985 18.125 19.000 0.183 0.000 0.810 311 A HN 0.582 nan 8.150 nan 0.000 0.448 312 G N -1.847 106.971 108.800 0.030 0.000 2.408 312 G HA2 -0.182 3.775 3.960 -0.005 0.000 0.217 312 G HA3 -0.182 3.775 3.960 -0.005 0.000 0.217 312 G C 1.267 176.132 174.900 -0.059 0.000 1.150 312 G CA 0.909 45.983 45.100 -0.044 0.000 0.776 312 G HN 0.617 nan 8.290 nan 0.000 0.542 313 W N 1.061 122.255 121.300 -0.177 0.000 2.381 313 W HA 0.220 4.877 4.660 -0.005 0.000 0.301 313 W C 2.941 179.126 176.519 -0.557 0.000 1.205 313 W CA 0.964 58.240 57.345 -0.114 0.000 1.285 313 W CB -0.648 29.018 29.460 0.343 0.000 1.133 313 W HN 0.256 nan 8.180 nan 0.000 0.521 314 A N 0.332 122.506 122.820 -1.077 0.000 1.902 314 A HA -0.031 4.286 4.320 -0.005 0.000 0.217 314 A C 2.144 178.980 177.584 -1.247 0.000 1.181 314 A CA 2.494 53.314 52.037 -2.029 0.000 0.623 314 A CB -1.288 15.752 19.000 -3.268 0.000 0.818 314 A HN 0.155 nan 8.150 nan 0.000 0.443 315 A N -0.076 122.202 122.820 -0.902 0.000 1.940 315 A HA 0.112 4.429 4.320 -0.005 0.000 0.219 315 A C 2.474 179.871 177.584 -0.312 0.000 1.176 315 A CA 2.135 53.864 52.037 -0.513 0.000 0.631 315 A CB -0.977 17.828 19.000 -0.324 0.000 0.814 315 A HN 1.100 nan 8.150 nan 0.000 0.446 316 A N -0.592 122.050 122.820 -0.296 0.000 1.933 316 A HA 0.013 4.329 4.320 -0.005 0.000 0.218 316 A C 2.217 179.741 177.584 -0.100 0.000 1.175 316 A CA 1.769 53.691 52.037 -0.190 0.000 0.628 316 A CB -0.820 18.035 19.000 -0.241 0.000 0.814 316 A HN 0.386 nan 8.150 nan 0.000 0.444 317 V N 0.216 120.041 119.914 -0.147 0.000 2.270 317 V HA -0.245 3.872 4.120 -0.005 0.000 0.245 317 V C 2.539 178.516 176.094 -0.195 0.000 1.043 317 V CA 1.934 64.170 62.300 -0.106 0.000 1.014 317 V CB -0.775 30.986 31.823 -0.103 0.000 0.645 317 V HN 0.578 nan 8.190 nan 0.000 0.447 318 L N -1.294 119.807 121.223 -0.203 0.000 2.141 318 L HA -0.157 4.180 4.340 -0.005 0.000 0.209 318 L C 2.395 179.201 176.870 -0.106 0.000 1.094 318 L CA 1.680 56.428 54.840 -0.152 0.000 0.763 318 L CB -0.644 41.421 42.059 0.010 0.000 0.908 318 L HN 0.352 nan 8.230 nan 0.000 0.437 319 F N 0.573 120.404 119.950 -0.199 0.000 2.075 319 F HA -0.270 4.254 4.527 -0.005 0.000 0.297 319 F C 2.923 178.577 175.800 -0.243 0.000 1.113 319 F CA 1.852 59.736 58.000 -0.192 0.000 1.218 319 F CB -0.266 38.624 39.000 -0.182 0.000 0.984 319 F HN -0.043 nan 8.300 nan 0.000 0.472 320 S N 0.034 115.714 115.700 -0.033 0.000 2.370 320 S HA -0.219 4.248 4.470 -0.005 0.000 0.226 320 S C 2.264 176.669 174.600 -0.325 0.000 1.033 320 S CA 1.363 59.491 58.200 -0.120 0.000 1.011 320 S CB -0.854 62.332 63.200 -0.023 0.000 0.852 320 S HN 0.524 nan 8.310 nan 0.000 0.457 321 A N 0.569 123.055 122.820 -0.556 0.000 1.933 321 A HA -0.097 4.220 4.320 -0.005 0.000 0.218 321 A C 1.892 179.139 177.584 -0.562 0.000 1.175 321 A CA 1.995 53.378 52.037 -1.090 0.000 0.628 321 A CB -1.046 17.120 19.000 -1.390 0.000 0.814 321 A HN 0.661 nan 8.150 nan 0.000 0.444 322 D N -0.530 119.641 120.400 -0.381 0.000 2.219 322 D HA -0.058 4.579 4.640 -0.005 0.000 0.205 322 D C 1.793 177.962 176.300 -0.219 0.000 0.970 322 D CA 0.753 54.620 54.000 -0.221 0.000 0.851 322 D CB -0.113 40.610 40.800 -0.128 0.000 0.943 322 D HN 0.444 nan 8.370 nan 0.000 0.488 323 L N -0.138 120.859 121.223 -0.377 0.000 2.044 323 L HA 0.016 4.353 4.340 -0.005 0.000 0.205 323 L C 1.704 178.527 176.870 -0.079 0.000 1.075 323 L CA 0.823 55.498 54.840 -0.274 0.000 0.747 323 L CB -0.225 41.637 42.059 -0.329 0.000 0.903 323 L HN -0.062 nan 8.230 nan 0.000 0.435 324 R N 0.450 120.918 120.500 -0.054 0.000 3.385 324 R HA 0.106 4.443 4.340 -0.005 0.000 0.236 324 R C -0.332 176.016 176.300 0.080 0.000 1.663 324 R CA 0.124 56.263 56.100 0.065 0.000 1.444 324 R CB -0.073 30.342 30.300 0.191 0.000 1.218 324 R HN 0.491 nan 8.270 nan 0.000 0.575 325 Q N 0.000 119.821 119.800 0.035 0.000 2.315 325 Q HA 0.000 4.337 4.340 -0.005 0.000 0.214 325 Q CA 0.000 55.832 55.803 0.048 0.000 1.022 325 Q CB 0.000 28.756 28.738 0.030 0.000 1.108 325 Q HN 0.000 nan 8.270 nan 0.000 0.481