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 1tah_1_B DATA FIRST_RESID 2 DATA SEQUENCE DTYAATRYPV ILVHGLAGTD KFANVVDYWY GIQSDLQSHG AKVYVANLSG DATA SEQUENCE FQSDDGPNGR GEQLLAYVKQ VLAATGATKV NLIGHSQGGL TSRYVAAVAP DATA SEQUENCE QLVASVTTIG TPHRGSEFAD FVQDVLKTDP TGLSSTVIAA FVNVFGTLVS DATA SEQUENCE SSHNTDQDAL AALRTLTTAQ TATYNRNFPS AGLGAPGScQ TGAATETVGG DATA SEQUENCE SQHLLYSWGG TAIQPTSTVL GVTGATDTST GTLDVANVTD PSTLALLATG DATA SEQUENCE AVMINRASGQ NDGLVSRcSS LFGQVISTSY HWNHLDEINQ LLGVRGANAE DATA SEQUENCE DPVAVIRTHV NRLKLQGV 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 2 D HA 0.000 nan 4.640 nan 0.000 0.175 2 D C 0.000 176.338 176.300 0.064 0.000 2.045 2 D CA 0.000 54.009 54.000 0.015 0.000 0.868 2 D CB 0.000 40.824 40.800 0.040 0.000 0.688 3 T N -3.689 110.925 114.554 0.100 0.000 3.084 3 T HA 0.108 4.458 4.350 0.000 0.000 0.270 3 T C 1.318 176.089 174.700 0.117 0.000 1.008 3 T CA -0.048 62.103 62.100 0.086 0.000 0.900 3 T CB -0.596 68.298 68.868 0.044 0.000 1.084 3 T HN 0.367 nan 8.240 nan 0.000 0.538 4 Y N 3.073 123.421 120.300 0.080 0.000 2.096 4 Y HA -0.107 4.443 4.550 0.000 0.000 0.278 4 Y C 2.076 177.996 175.900 0.033 0.000 1.192 4 Y CA 1.657 59.798 58.100 0.069 0.000 1.143 4 Y CB -0.459 38.079 38.460 0.130 0.000 0.963 4 Y HN 0.392 nan 8.280 nan 0.000 0.505 5 A N -0.715 122.122 122.820 0.028 0.000 2.610 5 A HA 0.673 4.993 4.320 0.000 0.000 0.286 5 A C 0.563 178.133 177.584 -0.023 0.000 1.306 5 A CA 0.145 52.145 52.037 -0.062 0.000 0.942 5 A CB -0.930 18.126 19.000 0.094 0.000 1.112 5 A HN 0.406 nan 8.150 nan 0.000 0.527 6 A N 1.534 124.337 122.820 -0.028 0.000 2.798 6 A HA 0.524 4.844 4.320 0.000 0.000 0.316 6 A C 0.914 178.468 177.584 -0.051 0.000 1.506 6 A CA 0.148 52.174 52.037 -0.018 0.000 1.162 6 A CB -1.040 17.958 19.000 -0.003 0.000 1.138 6 A HN 0.603 nan 8.150 nan 0.000 0.532 7 T N -0.964 113.562 114.554 -0.047 0.000 2.748 7 T HA 0.188 4.538 4.350 0.000 0.000 0.304 7 T C 1.207 175.853 174.700 -0.089 0.000 1.041 7 T CA -0.046 62.019 62.100 -0.058 0.000 1.033 7 T CB 0.862 69.723 68.868 -0.012 0.000 0.995 7 T HN 0.628 nan 8.240 nan 0.000 0.536 8 R N -0.490 119.897 120.500 -0.188 0.000 2.093 8 R HA 0.055 4.395 4.340 0.000 0.000 0.224 8 R C -0.300 175.787 176.300 -0.354 0.000 1.101 8 R CA 0.600 56.476 56.100 -0.373 0.000 0.979 8 R CB 0.012 29.914 30.300 -0.663 0.000 0.877 8 R HN 0.692 nan 8.270 nan 0.000 0.441 9 Y N 0.563 120.874 120.300 0.019 0.000 2.409 9 Y HA 0.439 4.989 4.550 0.000 0.000 0.339 9 Y C -2.128 173.790 175.900 0.031 0.000 1.033 9 Y CA -3.694 54.419 58.100 0.020 0.000 1.094 9 Y CB 0.973 39.446 38.460 0.022 0.000 1.210 9 Y HN 0.014 nan 8.280 nan 0.000 0.456 10 P HA -0.010 nan 4.420 nan 0.000 0.266 10 P C -0.820 176.573 177.300 0.155 0.000 1.193 10 P CA 0.079 63.286 63.100 0.179 0.000 0.770 10 P CB 0.533 32.327 31.700 0.156 0.000 0.836 11 V N 4.729 124.732 119.914 0.149 0.000 2.472 11 V HA 0.369 4.489 4.120 0.000 0.000 0.290 11 V C 0.408 176.569 176.094 0.110 0.000 1.037 11 V CA -0.275 62.081 62.300 0.094 0.000 0.908 11 V CB 1.070 32.921 31.823 0.046 0.000 0.985 11 V HN 0.371 nan 8.190 nan 0.000 0.454 12 I N 5.346 125.958 120.570 0.069 0.000 2.436 12 I HA 0.413 4.583 4.170 0.000 0.000 0.289 12 I C -0.715 175.369 176.117 -0.056 0.000 1.010 12 I CA -0.497 60.858 61.300 0.090 0.000 1.098 12 I CB 1.904 39.994 38.000 0.150 0.000 1.266 12 I HN 0.336 nan 8.210 nan 0.000 0.434 13 L N 6.973 128.081 121.223 -0.192 0.000 2.257 13 L HA 0.415 4.755 4.340 0.000 0.000 0.290 13 L C -0.491 176.286 176.870 -0.155 0.000 1.044 13 L CA -0.735 53.784 54.840 -0.535 0.000 0.810 13 L CB 1.271 42.635 42.059 -1.158 0.000 1.193 13 L HN 0.301 nan 8.230 nan 0.000 0.425 14 V N 3.544 123.517 119.914 0.097 0.000 2.294 14 V HA 0.147 4.268 4.120 0.000 0.000 0.272 14 V C 0.280 176.665 176.094 0.484 0.000 1.027 14 V CA -0.856 61.595 62.300 0.252 0.000 0.823 14 V CB 0.378 32.289 31.823 0.147 0.000 1.030 14 V HN 0.670 nan 8.190 nan 0.000 0.457 15 H N 3.017 122.204 119.070 0.195 0.000 2.771 15 H HA 0.343 4.899 4.556 0.000 0.000 0.364 15 H C 0.885 176.119 175.328 -0.157 0.000 1.133 15 H CA 0.014 55.911 56.048 -0.251 0.000 1.423 15 H CB 1.384 30.576 29.762 -0.952 0.000 1.425 15 H HN 0.499 nan 8.280 nan 0.000 0.606 16 G N 2.356 111.061 108.800 -0.158 0.000 2.808 16 G HA2 0.111 4.072 3.960 0.000 0.000 0.210 16 G HA3 0.111 4.072 3.960 0.000 0.000 0.210 16 G C 0.484 175.316 174.900 -0.113 0.000 1.177 16 G CA -0.404 44.639 45.100 -0.095 0.000 0.853 16 G HN 0.504 nan 8.290 nan 0.000 0.625 17 L N 2.061 123.388 121.223 0.173 0.000 2.385 17 L HA 0.579 4.919 4.340 0.000 0.000 0.281 17 L C 0.187 177.130 176.870 0.122 0.000 1.106 17 L CA -0.401 54.624 54.840 0.308 0.000 0.856 17 L CB 1.027 43.345 42.059 0.432 0.000 1.186 17 L HN 0.274 nan 8.230 nan 0.000 0.453 18 A N 2.781 125.704 122.820 0.171 0.000 2.539 18 A HA 0.816 5.137 4.320 0.000 0.000 0.296 18 A C -0.043 177.746 177.584 0.342 0.000 1.073 18 A CA -0.210 51.894 52.037 0.112 0.000 0.700 18 A CB 1.348 20.273 19.000 -0.126 0.000 1.296 18 A HN 0.644 nan 8.150 nan 0.000 0.405 19 G N -0.683 108.261 108.800 0.240 0.000 2.563 19 G HA2 0.436 4.396 3.960 0.000 0.000 0.283 19 G HA3 0.436 4.396 3.960 0.000 0.000 0.283 19 G C 0.865 175.849 174.900 0.141 0.000 1.309 19 G CA 0.511 45.761 45.100 0.249 0.000 1.022 19 G HN 1.217 nan 8.290 nan 0.000 0.501 20 T N -2.490 112.131 114.554 0.112 0.000 3.051 20 T HA 0.050 4.400 4.350 0.000 0.000 0.255 20 T C 0.700 175.410 174.700 0.017 0.000 1.085 20 T CA 0.519 62.641 62.100 0.036 0.000 1.109 20 T CB 0.030 68.925 68.868 0.045 0.000 0.921 20 T HN 0.435 nan 8.240 nan 0.000 0.488 21 D N 2.043 122.487 120.400 0.073 0.000 2.346 21 D HA 0.127 4.767 4.640 0.000 0.000 0.260 21 D C 1.356 177.670 176.300 0.024 0.000 1.252 21 D CA -0.137 53.921 54.000 0.097 0.000 0.895 21 D CB 0.947 41.841 40.800 0.157 0.000 1.097 21 D HN 0.244 nan 8.370 nan 0.000 0.489 22 K N 3.201 123.525 120.400 -0.126 0.000 2.059 22 K HA -0.223 4.097 4.320 0.000 0.000 0.212 22 K C 0.601 176.992 176.600 -0.350 0.000 1.050 22 K CA 1.288 57.329 56.287 -0.409 0.000 0.927 22 K CB -0.218 31.694 32.500 -0.980 0.000 0.714 22 K HN 0.496 nan 8.250 nan 0.000 0.447 23 F N 1.371 121.329 119.950 0.013 0.000 2.843 23 F HA 0.291 4.818 4.527 0.000 0.000 0.290 23 F C 0.823 176.632 175.800 0.015 0.000 1.221 23 F CA -0.419 57.589 58.000 0.015 0.000 1.413 23 F CB -0.345 38.660 39.000 0.007 0.000 1.019 23 F HN 0.071 nan 8.300 nan 0.000 0.512 24 A N 0.258 123.143 122.820 0.109 0.000 2.250 24 A HA 0.379 4.699 4.320 0.000 0.000 0.283 24 A C 0.137 177.751 177.584 0.050 0.000 1.206 24 A CA -0.501 51.586 52.037 0.082 0.000 0.840 24 A CB 0.378 19.417 19.000 0.066 0.000 1.220 24 A HN 0.333 nan 8.150 nan 0.000 0.505 25 N N -1.455 117.266 118.700 0.036 0.000 2.269 25 N HA 0.524 5.264 4.740 0.000 0.000 0.304 25 N C -0.958 174.552 175.510 0.000 0.000 1.072 25 N CA -0.272 52.789 53.050 0.017 0.000 0.802 25 N CB 2.034 40.538 38.487 0.027 0.000 1.348 25 N HN 0.206 nan 8.380 nan 0.000 0.484 26 V N 2.113 122.009 119.914 -0.029 0.000 3.544 26 V HA -0.019 4.101 4.120 0.000 0.000 0.298 26 V C 1.498 177.589 176.094 -0.005 0.000 1.580 26 V CA -0.017 62.242 62.300 -0.067 0.000 1.122 26 V CB 0.663 32.325 31.823 -0.269 0.000 0.951 26 V HN 0.639 nan 8.190 nan 0.000 0.448 27 V N -2.147 117.778 119.914 0.019 0.000 2.515 27 V HA -0.055 4.065 4.120 0.000 0.000 0.250 27 V C 1.469 177.623 176.094 0.101 0.000 1.058 27 V CA 1.862 64.188 62.300 0.043 0.000 1.064 27 V CB -0.447 31.383 31.823 0.012 0.000 0.675 27 V HN 0.464 nan 8.190 nan 0.000 0.461 28 D N -1.218 119.248 120.400 0.109 0.000 2.336 28 D HA 0.090 4.730 4.640 0.000 0.000 0.228 28 D C 1.295 177.741 176.300 0.243 0.000 1.120 28 D CA 0.171 54.263 54.000 0.152 0.000 0.839 28 D CB 0.011 40.897 40.800 0.144 0.000 0.932 28 D HN 0.642 nan 8.370 nan 0.000 0.509 29 Y N -0.371 119.969 120.300 0.066 0.000 2.153 29 Y HA -0.081 4.469 4.550 0.000 0.000 0.289 29 Y C 0.328 176.139 175.900 -0.148 0.000 1.127 29 Y CA 0.888 58.947 58.100 -0.068 0.000 1.131 29 Y CB 0.108 38.521 38.460 -0.079 0.000 0.995 29 Y HN -0.120 nan 8.280 nan 0.000 0.505 30 W N 1.084 122.520 121.300 0.227 0.000 1.864 30 W HA 0.159 4.819 4.660 0.000 0.000 0.425 30 W C -0.779 175.769 176.519 0.050 0.000 0.791 30 W CA -0.856 56.542 57.345 0.089 0.000 1.650 30 W CB -1.127 28.393 29.460 0.100 0.000 1.791 30 W HN -0.002 nan 8.180 nan 0.000 0.266 31 Y N 2.278 122.585 120.300 0.011 0.000 2.770 31 Y HA 0.197 4.747 4.550 0.000 0.000 0.342 31 Y C 1.527 177.436 175.900 0.015 0.000 1.221 31 Y CA 1.600 59.692 58.100 -0.012 0.000 1.560 31 Y CB 0.178 38.579 38.460 -0.098 0.000 1.213 31 Y HN 0.687 nan 8.280 nan 0.000 0.525 32 G N 4.604 113.241 108.800 -0.273 0.000 2.184 32 G HA2 -0.352 3.608 3.960 0.000 0.000 0.264 32 G HA3 -0.352 3.608 3.960 0.000 0.000 0.264 32 G C 0.894 175.781 174.900 -0.022 0.000 0.975 32 G CA 0.649 45.639 45.100 -0.184 0.000 0.642 32 G HN 0.706 nan 8.290 nan 0.000 0.536 33 I N -0.080 120.526 120.570 0.059 0.000 2.400 33 I HA -0.016 4.154 4.170 0.000 0.000 0.248 33 I C 2.626 178.771 176.117 0.048 0.000 1.109 33 I CA 1.594 62.953 61.300 0.098 0.000 1.425 33 I CB -0.233 37.899 38.000 0.220 0.000 1.094 33 I HN 0.362 nan 8.210 nan 0.000 0.425 34 Q N 1.040 120.852 119.800 0.020 0.000 2.096 34 Q HA -0.221 4.119 4.340 0.000 0.000 0.204 34 Q C 2.274 178.258 176.000 -0.027 0.000 0.982 34 Q CA 2.497 58.282 55.803 -0.030 0.000 0.850 34 Q CB 0.021 28.729 28.738 -0.051 0.000 0.901 34 Q HN 0.593 nan 8.270 nan 0.000 0.422 35 S N 0.299 115.983 115.700 -0.027 0.000 2.356 35 S HA -0.215 4.255 4.470 0.000 0.000 0.223 35 S C 1.554 176.160 174.600 0.011 0.000 1.032 35 S CA 1.459 59.643 58.200 -0.027 0.000 1.005 35 S CB -0.668 62.505 63.200 -0.044 0.000 0.867 35 S HN 0.570 nan 8.310 nan 0.000 0.449 36 D N 1.427 121.853 120.400 0.043 0.000 2.123 36 D HA -0.074 4.566 4.640 0.000 0.000 0.196 36 D C 1.883 178.312 176.300 0.214 0.000 0.992 36 D CA 1.170 55.244 54.000 0.124 0.000 0.833 36 D CB -0.308 40.559 40.800 0.113 0.000 0.954 36 D HN 0.401 nan 8.370 nan 0.000 0.455 37 L N -0.163 121.136 121.223 0.127 0.000 2.056 37 L HA -0.134 4.206 4.340 0.000 0.000 0.207 37 L C 2.676 179.611 176.870 0.108 0.000 1.078 37 L CA 1.009 55.926 54.840 0.128 0.000 0.749 37 L CB -0.421 41.670 42.059 0.053 0.000 0.901 37 L HN 0.179 nan 8.230 nan 0.000 0.433 38 Q N -0.624 119.199 119.800 0.038 0.000 2.084 38 Q HA -0.171 4.169 4.340 0.000 0.000 0.202 38 Q C 2.356 178.353 176.000 -0.005 0.000 0.978 38 Q CA 1.746 57.547 55.803 -0.003 0.000 0.844 38 Q CB -0.074 28.638 28.738 -0.043 0.000 0.898 38 Q HN 0.427 nan 8.270 nan 0.000 0.426 39 S N 0.087 115.775 115.700 -0.020 0.000 2.419 39 S HA -0.144 4.326 4.470 0.000 0.000 0.235 39 S C 1.031 175.472 174.600 -0.265 0.000 1.019 39 S CA 1.167 59.283 58.200 -0.140 0.000 0.982 39 S CB -0.184 62.911 63.200 -0.174 0.000 0.789 39 S HN 0.461 nan 8.310 nan 0.000 0.490 40 H N -0.278 118.818 119.070 0.043 0.000 2.529 40 H HA 0.368 4.924 4.556 0.000 0.000 0.277 40 H C 1.494 176.867 175.328 0.076 0.000 1.004 40 H CA 0.376 56.479 56.048 0.091 0.000 1.167 40 H CB 0.193 30.062 29.762 0.177 0.000 1.445 40 H HN 0.429 nan 8.280 nan 0.000 0.554 41 G N -0.237 108.618 108.800 0.091 0.000 2.176 41 G HA2 -0.225 3.735 3.960 0.000 0.000 0.232 41 G HA3 -0.225 3.735 3.960 0.000 0.000 0.232 41 G C 0.448 175.372 174.900 0.040 0.000 0.986 41 G CA -0.070 45.060 45.100 0.051 0.000 0.643 41 G HN 0.623 nan 8.290 nan 0.000 0.522 42 A N 0.042 122.893 122.820 0.051 0.000 2.371 42 A HA 0.667 4.988 4.320 0.000 0.000 0.257 42 A C 0.476 178.062 177.584 0.002 0.000 1.089 42 A CA 0.492 52.546 52.037 0.029 0.000 0.794 42 A CB 0.552 19.573 19.000 0.035 0.000 1.029 42 A HN 0.501 nan 8.150 nan 0.000 0.488 43 K N 2.477 122.886 120.400 0.016 0.000 2.299 43 K HA 0.502 4.823 4.320 0.000 0.000 0.268 43 K C -1.399 175.194 176.600 -0.011 0.000 1.075 43 K CA -0.225 56.060 56.287 -0.003 0.000 0.936 43 K CB 0.553 33.108 32.500 0.091 0.000 1.228 43 K HN 0.446 nan 8.250 nan 0.000 0.454 44 V N 5.273 125.079 119.914 -0.181 0.000 2.459 44 V HA 0.398 4.518 4.120 0.000 0.000 0.295 44 V C -1.075 174.805 176.094 -0.357 0.000 1.029 44 V CA -0.761 61.452 62.300 -0.146 0.000 0.874 44 V CB 1.069 32.821 31.823 -0.118 0.000 0.985 44 V HN 0.578 nan 8.190 nan 0.000 0.438 45 Y N 2.858 123.164 120.300 0.010 0.000 2.425 45 Y HA 0.655 5.205 4.550 0.000 0.000 0.344 45 Y C -0.032 175.926 175.900 0.097 0.000 0.969 45 Y CA -1.006 57.152 58.100 0.096 0.000 1.052 45 Y CB 2.319 40.848 38.460 0.115 0.000 1.215 45 Y HN 0.521 nan 8.280 nan 0.000 0.451 46 V N 0.515 120.528 119.914 0.165 0.000 2.459 46 V HA 0.972 5.092 4.120 0.000 0.000 0.295 46 V C -0.182 175.785 176.094 -0.213 0.000 1.029 46 V CA -0.910 61.373 62.300 -0.028 0.000 0.874 46 V CB 1.018 32.801 31.823 -0.067 0.000 0.985 46 V HN 0.897 nan 8.190 nan 0.000 0.438 47 A N 4.081 126.706 122.820 -0.326 0.000 2.327 47 A HA 0.675 4.995 4.320 0.000 0.000 0.283 47 A C 0.032 177.316 177.584 -0.500 0.000 1.127 47 A CA -0.408 51.223 52.037 -0.677 0.000 0.810 47 A CB 0.495 19.280 19.000 -0.358 0.000 1.066 47 A HN 1.044 nan 8.150 nan 0.000 0.492 48 N N 1.673 120.079 118.700 -0.489 0.000 2.407 48 N HA 0.512 5.252 4.740 0.000 0.000 0.277 48 N C -0.762 174.690 175.510 -0.096 0.000 0.995 48 N CA -0.464 52.379 53.050 -0.346 0.000 0.903 48 N CB 0.993 39.331 38.487 -0.248 0.000 1.218 48 N HN 0.487 nan 8.380 nan 0.000 0.487 49 L N 1.376 122.721 121.223 0.203 0.000 3.289 49 L HA 0.323 4.663 4.340 0.000 0.000 0.291 49 L C 0.119 177.179 176.870 0.318 0.000 1.279 49 L CA -0.283 54.699 54.840 0.236 0.000 1.025 49 L CB 0.391 42.544 42.059 0.157 0.000 1.413 49 L HN 0.302 nan 8.230 nan 0.000 0.593 50 S N 0.631 116.484 115.700 0.254 0.000 2.562 50 S HA 0.381 4.852 4.470 0.000 0.000 0.281 50 S C 1.271 175.896 174.600 0.042 0.000 1.333 50 S CA 0.723 59.014 58.200 0.152 0.000 1.052 50 S CB 1.115 64.384 63.200 0.115 0.000 0.884 50 S HN 0.660 nan 8.310 nan 0.000 0.506 51 G N 1.234 109.985 108.800 -0.082 0.000 2.176 51 G HA2 -0.224 3.736 3.960 0.000 0.000 0.253 51 G HA3 -0.224 3.736 3.960 0.000 0.000 0.253 51 G C -0.233 174.215 174.900 -0.755 0.000 0.979 51 G CA -0.307 44.580 45.100 -0.355 0.000 0.641 51 G HN 0.523 nan 8.290 nan 0.000 0.530 52 F N -0.248 119.678 119.950 -0.039 0.000 2.532 52 F HA 0.673 5.200 4.527 0.000 0.000 0.321 52 F C 1.001 176.764 175.800 -0.061 0.000 1.089 52 F CA -0.438 57.528 58.000 -0.056 0.000 0.926 52 F CB 2.015 40.971 39.000 -0.073 0.000 1.168 52 F HN 0.020 nan 8.300 nan 0.000 0.459 53 Q N 0.887 120.725 119.800 0.064 0.000 2.389 53 Q HA 0.140 4.480 4.340 0.000 0.000 0.201 53 Q C 0.235 176.222 176.000 -0.023 0.000 0.956 53 Q CA 0.376 56.180 55.803 0.002 0.000 0.871 53 Q CB 0.536 29.260 28.738 -0.023 0.000 0.990 53 Q HN 0.762 nan 8.270 nan 0.000 0.554 54 S N -0.028 115.660 115.700 -0.019 0.000 2.722 54 S HA 0.249 4.719 4.470 0.000 0.000 0.292 54 S C 0.017 174.555 174.600 -0.104 0.000 1.135 54 S CA -0.701 57.461 58.200 -0.064 0.000 1.003 54 S CB 1.125 64.308 63.200 -0.029 0.000 1.067 54 S HN 0.193 nan 8.310 nan 0.000 0.546 55 D N 0.748 121.042 120.400 -0.176 0.000 2.201 55 D HA -0.038 4.602 4.640 0.000 0.000 0.209 55 D C 0.862 176.960 176.300 -0.335 0.000 0.961 55 D CA 1.016 54.852 54.000 -0.274 0.000 0.861 55 D CB -0.290 40.312 40.800 -0.330 0.000 0.997 55 D HN 0.802 nan 8.370 nan 0.000 0.486 56 D N 0.976 121.352 120.400 -0.040 0.000 2.328 56 D HA 0.062 4.702 4.640 0.000 0.000 0.221 56 D C 1.082 177.475 176.300 0.155 0.000 1.072 56 D CA -0.238 53.861 54.000 0.164 0.000 0.850 56 D CB -0.422 40.721 40.800 0.571 0.000 0.922 56 D HN -0.059 nan 8.370 nan 0.000 0.516 57 G N 1.791 110.616 108.800 0.041 0.000 2.699 57 G HA2 0.183 4.143 3.960 0.000 0.000 0.246 57 G HA3 0.183 4.143 3.960 0.000 0.000 0.246 57 G C -0.926 174.010 174.900 0.060 0.000 1.219 57 G CA -0.697 44.442 45.100 0.065 0.000 0.866 57 G HN 0.018 nan 8.290 nan 0.000 0.572 58 P HA -0.083 nan 4.420 nan 0.000 0.219 58 P C 0.475 177.799 177.300 0.041 0.000 1.150 58 P CA 0.991 64.133 63.100 0.070 0.000 0.814 58 P CB 0.378 32.120 31.700 0.071 0.000 0.787 59 N N 0.079 118.813 118.700 0.056 0.000 2.886 59 N HA 0.387 5.127 4.740 0.000 0.000 0.285 59 N C -0.330 175.270 175.510 0.151 0.000 1.706 59 N CA -0.371 52.732 53.050 0.088 0.000 0.904 59 N CB 0.294 38.866 38.487 0.142 0.000 1.224 59 N HN -0.032 nan 8.380 nan 0.000 0.488 60 G N -0.052 108.739 108.800 -0.014 0.000 3.013 60 G HA2 0.278 4.238 3.960 0.000 0.000 0.278 60 G HA3 0.278 4.238 3.960 0.000 0.000 0.278 60 G C 0.552 175.289 174.900 -0.271 0.000 1.353 60 G CA -0.578 44.509 45.100 -0.022 0.000 1.043 60 G HN 0.320 nan 8.290 nan 0.000 0.523 61 R N -0.716 119.666 120.500 -0.196 0.000 2.091 61 R HA -0.078 4.262 4.340 0.000 0.000 0.238 61 R C 2.693 178.776 176.300 -0.360 0.000 1.136 61 R CA 1.724 57.666 56.100 -0.263 0.000 0.959 61 R CB -0.468 29.748 30.300 -0.141 0.000 0.856 61 R HN 0.566 nan 8.270 nan 0.000 0.437 62 G N 1.003 109.475 108.800 -0.547 0.000 2.440 62 G HA2 -0.263 3.697 3.960 0.000 0.000 0.218 62 G HA3 -0.263 3.697 3.960 0.000 0.000 0.218 62 G C 1.221 175.877 174.900 -0.407 0.000 1.154 62 G CA 0.558 45.220 45.100 -0.730 0.000 0.767 62 G HN 0.210 nan 8.290 nan 0.000 0.552 63 E N 0.255 120.195 120.200 -0.434 0.000 2.106 63 E HA -0.086 4.264 4.350 0.000 0.000 0.192 63 E C 2.807 179.296 176.600 -0.185 0.000 0.984 63 E CA 0.653 56.956 56.400 -0.160 0.000 0.806 63 E CB -0.165 29.452 29.700 -0.138 0.000 0.750 63 E HN 0.379 nan 8.360 nan 0.000 0.458 64 Q N 0.416 120.009 119.800 -0.345 0.000 2.020 64 Q HA -0.139 4.201 4.340 0.000 0.000 0.202 64 Q C 2.382 178.292 176.000 -0.150 0.000 0.982 64 Q CA 0.761 56.346 55.803 -0.363 0.000 0.838 64 Q CB -0.736 27.622 28.738 -0.632 0.000 0.899 64 Q HN 0.230 nan 8.270 nan 0.000 0.423 65 L N 0.580 121.733 121.223 -0.117 0.000 2.046 65 L HA -0.113 4.228 4.340 0.000 0.000 0.208 65 L C 2.179 179.084 176.870 0.059 0.000 1.077 65 L CA 1.362 56.207 54.840 0.009 0.000 0.747 65 L CB -0.768 41.294 42.059 0.004 0.000 0.896 65 L HN 0.195 nan 8.230 nan 0.000 0.432 66 L N -0.901 120.347 121.223 0.041 0.000 2.012 66 L HA -0.262 4.078 4.340 0.000 0.000 0.210 66 L C 2.565 179.449 176.870 0.023 0.000 1.073 66 L CA 1.584 56.457 54.840 0.055 0.000 0.748 66 L CB -0.598 41.515 42.059 0.090 0.000 0.891 66 L HN 0.452 nan 8.230 nan 0.000 0.431 67 A N -0.728 122.098 122.820 0.009 0.000 1.859 67 A HA -0.347 3.973 4.320 0.000 0.000 0.217 67 A C 2.117 179.717 177.584 0.026 0.000 1.198 67 A CA 2.124 54.164 52.037 0.005 0.000 0.629 67 A CB -1.240 17.752 19.000 -0.013 0.000 0.830 67 A HN 0.558 nan 8.150 nan 0.000 0.446 68 Y N 0.498 120.755 120.300 -0.072 0.000 2.165 68 Y HA -0.173 4.377 4.550 0.000 0.000 0.286 68 Y C 2.473 178.322 175.900 -0.085 0.000 1.155 68 Y CA 1.681 59.739 58.100 -0.071 0.000 1.164 68 Y CB -0.464 37.960 38.460 -0.060 0.000 0.978 68 Y HN 0.061 nan 8.280 nan 0.000 0.513 69 V N 0.510 120.379 119.914 -0.074 0.000 2.332 69 V HA -0.336 3.784 4.120 0.000 0.000 0.248 69 V C 2.270 178.246 176.094 -0.197 0.000 1.055 69 V CA 2.332 64.538 62.300 -0.156 0.000 1.038 69 V CB -0.524 31.270 31.823 -0.048 0.000 0.651 69 V HN 0.351 nan 8.190 nan 0.000 0.450 70 K N -0.542 119.780 120.400 -0.130 0.000 2.097 70 K HA -0.188 4.132 4.320 0.000 0.000 0.205 70 K C 2.268 178.771 176.600 -0.161 0.000 1.050 70 K CA 1.397 57.614 56.287 -0.117 0.000 0.938 70 K CB -0.179 32.282 32.500 -0.065 0.000 0.718 70 K HN 0.571 nan 8.250 nan 0.000 0.442 71 Q N 0.328 120.006 119.800 -0.204 0.000 2.046 71 Q HA -0.127 4.213 4.340 0.000 0.000 0.200 71 Q C 2.243 178.037 176.000 -0.345 0.000 0.975 71 Q CA 1.322 56.988 55.803 -0.228 0.000 0.836 71 Q CB -0.161 28.452 28.738 -0.208 0.000 0.896 71 Q HN 0.093 nan 8.270 nan 0.000 0.428 72 V N 1.607 121.180 119.914 -0.569 0.000 2.287 72 V HA -0.283 3.837 4.120 0.000 0.000 0.248 72 V C 2.309 178.123 176.094 -0.466 0.000 1.053 72 V CA 1.667 63.513 62.300 -0.756 0.000 1.027 72 V CB -0.617 30.628 31.823 -0.963 0.000 0.646 72 V HN 0.340 nan 8.190 nan 0.000 0.447 73 L N -0.056 120.977 121.223 -0.316 0.000 2.042 73 L HA -0.215 4.125 4.340 0.000 0.000 0.210 73 L C 2.738 179.525 176.870 -0.139 0.000 1.076 73 L CA 1.740 56.469 54.840 -0.185 0.000 0.749 73 L CB -0.858 41.120 42.059 -0.135 0.000 0.893 73 L HN 0.389 nan 8.230 nan 0.000 0.432 74 A N -0.035 122.702 122.820 -0.138 0.000 1.902 74 A HA -0.168 4.152 4.320 0.000 0.000 0.217 74 A C 2.513 180.047 177.584 -0.083 0.000 1.181 74 A CA 1.744 53.726 52.037 -0.092 0.000 0.623 74 A CB -0.703 18.247 19.000 -0.082 0.000 0.818 74 A HN 0.415 nan 8.150 nan 0.000 0.443 75 A N -0.610 122.138 122.820 -0.121 0.000 1.972 75 A HA -0.044 4.276 4.320 0.000 0.000 0.219 75 A C 2.236 179.791 177.584 -0.047 0.000 1.169 75 A CA 2.319 54.308 52.037 -0.081 0.000 0.635 75 A CB -0.894 18.038 19.000 -0.114 0.000 0.810 75 A HN 0.783 nan 8.150 nan 0.000 0.446 76 T N -5.288 109.220 114.554 -0.077 0.000 3.023 76 T HA 0.414 4.764 4.350 0.000 0.000 0.253 76 T C 1.361 176.058 174.700 -0.005 0.000 1.038 76 T CA 1.037 63.125 62.100 -0.020 0.000 0.962 76 T CB 0.161 69.013 68.868 -0.025 0.000 1.018 76 T HN 1.624 nan 8.240 nan 0.000 0.521 77 G N 1.567 110.356 108.800 -0.020 0.000 2.203 77 G HA2 -0.041 3.919 3.960 0.000 0.000 0.263 77 G HA3 -0.041 3.919 3.960 0.000 0.000 0.263 77 G C 0.265 175.175 174.900 0.015 0.000 1.012 77 G CA 0.075 45.173 45.100 -0.003 0.000 0.749 77 G HN 1.177 nan 8.290 nan 0.000 0.512 78 A N -0.963 121.866 122.820 0.014 0.000 2.279 78 A HA 0.858 5.178 4.320 0.000 0.000 0.303 78 A C 1.422 179.026 177.584 0.034 0.000 1.108 78 A CA 0.907 52.985 52.037 0.068 0.000 0.830 78 A CB 0.779 19.834 19.000 0.092 0.000 1.106 78 A HN 1.224 nan 8.150 nan 0.000 0.493 79 T N -1.804 112.789 114.554 0.064 0.000 3.015 79 T HA 0.298 4.648 4.350 0.000 0.000 0.250 79 T C 0.525 175.138 174.700 -0.144 0.000 1.057 79 T CA 0.435 62.523 62.100 -0.021 0.000 1.066 79 T CB -0.098 68.783 68.868 0.023 0.000 0.959 79 T HN 0.594 nan 8.240 nan 0.000 0.488 80 K N 0.988 121.209 120.400 -0.298 0.000 2.482 80 K HA 0.701 5.021 4.320 0.000 0.000 0.257 80 K C -1.280 175.130 176.600 -0.317 0.000 0.969 80 K CA -1.057 54.945 56.287 -0.476 0.000 0.842 80 K CB 3.189 35.100 32.500 -0.982 0.000 1.359 80 K HN 0.112 nan 8.250 nan 0.000 0.441 81 V N -1.778 118.019 119.914 -0.195 0.000 3.126 81 V HA 0.586 4.706 4.120 0.000 0.000 0.314 81 V C -1.022 175.069 176.094 -0.005 0.000 1.138 81 V CA -0.982 61.290 62.300 -0.047 0.000 1.034 81 V CB 2.050 33.844 31.823 -0.048 0.000 1.075 81 V HN 0.664 nan 8.190 nan 0.000 0.442 82 N N 2.141 120.882 118.700 0.069 0.000 2.446 82 N HA 0.569 5.309 4.740 0.000 0.000 0.265 82 N C -1.131 174.425 175.510 0.075 0.000 0.975 82 N CA -0.197 52.911 53.050 0.096 0.000 0.928 82 N CB 1.881 40.449 38.487 0.135 0.000 1.160 82 N HN 0.667 nan 8.380 nan 0.000 0.495 83 L N 3.216 124.481 121.223 0.071 0.000 2.289 83 L HA 0.581 4.921 4.340 0.000 0.000 0.285 83 L C 0.129 177.043 176.870 0.073 0.000 1.049 83 L CA -0.462 54.413 54.840 0.059 0.000 0.804 83 L CB 1.200 43.288 42.059 0.048 0.000 1.195 83 L HN 0.292 nan 8.230 nan 0.000 0.428 84 I N 2.308 122.894 120.570 0.026 0.000 2.447 84 I HA 0.529 4.699 4.170 0.000 0.000 0.287 84 I C 0.123 176.282 176.117 0.070 0.000 1.023 84 I CA -0.349 60.961 61.300 0.016 0.000 1.083 84 I CB 2.032 39.987 38.000 -0.075 0.000 1.245 84 I HN 0.651 nan 8.210 nan 0.000 0.434 85 G N 4.239 113.129 108.800 0.151 0.000 2.524 85 G HA2 0.444 4.404 3.960 0.000 0.000 0.310 85 G HA3 0.444 4.404 3.960 0.000 0.000 0.310 85 G C -1.775 173.317 174.900 0.320 0.000 1.279 85 G CA -0.324 44.931 45.100 0.259 0.000 0.974 85 G HN 0.663 nan 8.290 nan 0.000 0.484 86 H N 1.274 120.500 119.070 0.261 0.000 2.538 86 H HA 0.577 5.133 4.556 0.000 0.000 0.353 86 H C 0.618 175.953 175.328 0.012 0.000 1.109 86 H CA 0.378 56.453 56.048 0.044 0.000 1.192 86 H CB 1.947 31.599 29.762 -0.183 0.000 1.555 86 H HN 0.748 nan 8.280 nan 0.000 0.518 87 S N 2.347 117.748 115.700 -0.498 0.000 4.059 87 S HA -0.362 4.108 4.470 0.000 0.000 0.624 87 S C 1.675 176.158 174.600 -0.195 0.000 2.019 87 S CA 1.666 59.681 58.200 -0.308 0.000 4.197 87 S CB -1.258 61.799 63.200 -0.238 0.000 0.215 87 S HN 0.917 nan 8.310 nan 0.000 0.609 88 Q N 0.948 120.664 119.800 -0.141 0.000 2.297 88 Q HA -0.067 4.273 4.340 0.000 0.000 0.208 88 Q C 2.086 177.991 176.000 -0.158 0.000 0.981 88 Q CA 1.758 57.458 55.803 -0.171 0.000 0.876 88 Q CB -1.004 27.647 28.738 -0.145 0.000 0.921 88 Q HN 0.774 nan 8.270 nan 0.000 0.446 89 G N -0.246 108.501 108.800 -0.088 0.000 2.475 89 G HA2 -0.256 3.704 3.960 0.000 0.000 0.220 89 G HA3 -0.256 3.704 3.960 0.000 0.000 0.220 89 G C 1.181 176.063 174.900 -0.029 0.000 1.125 89 G CA 0.763 45.857 45.100 -0.010 0.000 0.755 89 G HN 0.521 nan 8.290 nan 0.000 0.565 90 G N 0.667 109.406 108.800 -0.101 0.000 2.394 90 G HA2 -0.042 3.918 3.960 0.000 0.000 0.215 90 G HA3 -0.042 3.918 3.960 0.000 0.000 0.215 90 G C 1.781 176.575 174.900 -0.178 0.000 1.165 90 G CA 0.570 45.577 45.100 -0.154 0.000 0.784 90 G HN 0.422 nan 8.290 nan 0.000 0.535 91 L N 0.562 121.647 121.223 -0.229 0.000 2.017 91 L HA -0.074 4.266 4.340 0.000 0.000 0.208 91 L C 3.171 179.973 176.870 -0.112 0.000 1.073 91 L CA 1.744 56.461 54.840 -0.205 0.000 0.745 91 L CB -0.692 41.113 42.059 -0.423 0.000 0.894 91 L HN 0.371 nan 8.230 nan 0.000 0.432 92 T N -2.061 112.416 114.554 -0.129 0.000 2.951 92 T HA -0.109 4.241 4.350 0.000 0.000 0.268 92 T C 2.015 176.737 174.700 0.036 0.000 1.073 92 T CA 1.546 63.611 62.100 -0.057 0.000 1.134 92 T CB -0.068 68.731 68.868 -0.114 0.000 0.884 92 T HN 0.254 nan 8.240 nan 0.000 0.479 93 S N 0.805 116.515 115.700 0.017 0.000 2.399 93 S HA 0.001 4.471 4.470 0.000 0.000 0.231 93 S C 2.155 176.785 174.600 0.050 0.000 1.022 93 S CA 0.864 59.087 58.200 0.038 0.000 0.983 93 S CB -0.283 62.931 63.200 0.023 0.000 0.803 93 S HN 0.553 nan 8.310 nan 0.000 0.480 94 R N -0.299 120.230 120.500 0.048 0.000 2.073 94 R HA -0.117 4.223 4.340 0.000 0.000 0.234 94 R C 2.196 178.547 176.300 0.085 0.000 1.134 94 R CA 1.639 57.791 56.100 0.086 0.000 0.952 94 R CB -0.538 29.842 30.300 0.133 0.000 0.850 94 R HN 0.477 nan 8.270 nan 0.000 0.433 95 Y N 1.335 121.600 120.300 -0.059 0.000 2.040 95 Y HA -0.329 4.221 4.550 0.000 0.000 0.275 95 Y C 2.168 178.056 175.900 -0.020 0.000 1.171 95 Y CA 1.851 59.839 58.100 -0.186 0.000 1.123 95 Y CB -0.536 37.791 38.460 -0.221 0.000 0.963 95 Y HN -0.214 nan 8.280 nan 0.000 0.493 96 V N 0.414 120.448 119.914 0.199 0.000 2.332 96 V HA -0.366 3.754 4.120 0.000 0.000 0.248 96 V C 2.630 178.732 176.094 0.013 0.000 1.055 96 V CA 1.943 64.315 62.300 0.120 0.000 1.038 96 V CB -1.595 30.296 31.823 0.114 0.000 0.651 96 V HN 0.616 nan 8.190 nan 0.000 0.450 97 A N -0.405 122.418 122.820 0.004 0.000 1.969 97 A HA -0.005 4.315 4.320 0.000 0.000 0.218 97 A C 2.388 180.022 177.584 0.083 0.000 1.169 97 A CA 1.797 53.823 52.037 -0.019 0.000 0.635 97 A CB -0.573 18.370 19.000 -0.096 0.000 0.810 97 A HN 0.554 nan 8.150 nan 0.000 0.445 98 A N -0.654 122.195 122.820 0.048 0.000 1.855 98 A HA 0.003 4.323 4.320 0.000 0.000 0.215 98 A C 2.166 179.745 177.584 -0.007 0.000 1.191 98 A CA 1.764 53.839 52.037 0.063 0.000 0.613 98 A CB -0.923 18.171 19.000 0.157 0.000 0.829 98 A HN 0.380 nan 8.150 nan 0.000 0.442 99 V N -1.271 118.575 119.914 -0.113 0.000 2.667 99 V HA 0.147 4.267 4.120 0.000 0.000 0.252 99 V C 1.406 177.475 176.094 -0.042 0.000 1.065 99 V CA 1.536 63.755 62.300 -0.135 0.000 1.083 99 V CB -0.159 31.442 31.823 -0.369 0.000 0.692 99 V HN 0.660 nan 8.190 nan 0.000 0.468 100 A N -0.921 121.896 122.820 -0.006 0.000 3.453 100 A HA 0.554 4.874 4.320 0.000 0.000 0.262 100 A C -1.685 175.930 177.584 0.050 0.000 1.026 100 A CA -0.626 51.421 52.037 0.017 0.000 0.938 100 A CB 0.334 19.343 19.000 0.015 0.000 1.246 100 A HN 0.295 nan 8.150 nan 0.000 0.546 101 P HA -0.241 nan 4.420 nan 0.000 0.216 101 P C 1.412 178.832 177.300 0.200 0.000 1.153 101 P CA 1.403 64.630 63.100 0.213 0.000 0.858 101 P CB 0.177 31.934 31.700 0.095 0.000 0.789 102 Q N -1.051 118.791 119.800 0.071 0.000 2.437 102 Q HA -0.044 4.296 4.340 0.000 0.000 0.210 102 Q C 1.681 177.675 176.000 -0.009 0.000 0.972 102 Q CA 0.783 56.602 55.803 0.027 0.000 0.903 102 Q CB -0.399 28.338 28.738 -0.001 0.000 0.967 102 Q HN 0.375 nan 8.270 nan 0.000 0.486 103 L N -0.342 120.875 121.223 -0.011 0.000 2.567 103 L HA 0.145 4.485 4.340 0.000 0.000 0.225 103 L C 0.229 177.040 176.870 -0.098 0.000 1.119 103 L CA -0.057 54.745 54.840 -0.064 0.000 0.871 103 L CB 0.634 42.665 42.059 -0.048 0.000 1.036 103 L HN -0.094 nan 8.230 nan 0.000 0.459 104 V N -0.242 119.634 119.914 -0.064 0.000 2.555 104 V HA 0.468 4.588 4.120 0.000 0.000 0.302 104 V C 0.741 176.781 176.094 -0.089 0.000 1.038 104 V CA -0.036 62.182 62.300 -0.137 0.000 0.887 104 V CB 1.681 33.340 31.823 -0.274 0.000 0.991 104 V HN 0.123 nan 8.190 nan 0.000 0.434 105 A N 3.631 126.394 122.820 -0.094 0.000 1.993 105 A HA 0.508 4.828 4.320 0.000 0.000 0.207 105 A C 0.859 178.509 177.584 0.109 0.000 1.224 105 A CA 0.839 52.883 52.037 0.012 0.000 0.749 105 A CB 0.226 19.203 19.000 -0.038 0.000 0.884 105 A HN 1.033 nan 8.150 nan 0.000 0.467 106 S N -2.074 113.674 115.700 0.079 0.000 2.596 106 S HA 0.652 5.122 4.470 0.000 0.000 0.270 106 S C -1.379 173.299 174.600 0.130 0.000 1.155 106 S CA -0.570 57.727 58.200 0.162 0.000 0.827 106 S CB 1.648 65.036 63.200 0.313 0.000 1.130 106 S HN 0.481 nan 8.310 nan 0.000 0.467 107 V N 1.526 121.577 119.914 0.228 0.000 2.524 107 V HA 0.618 4.738 4.120 0.000 0.000 0.297 107 V C -0.667 175.662 176.094 0.390 0.000 1.035 107 V CA -0.327 62.120 62.300 0.245 0.000 0.867 107 V CB 1.620 33.598 31.823 0.257 0.000 1.004 107 V HN 1.051 nan 8.190 nan 0.000 0.426 108 T N 2.938 117.663 114.554 0.285 0.000 2.807 108 T HA 0.486 4.836 4.350 0.000 0.000 0.279 108 T C -0.054 174.670 174.700 0.041 0.000 0.993 108 T CA -0.344 61.890 62.100 0.223 0.000 0.970 108 T CB 1.662 70.593 68.868 0.105 0.000 0.950 108 T HN 0.591 nan 8.240 nan 0.000 0.441 109 T N 3.503 118.063 114.554 0.010 0.000 2.794 109 T HA 0.591 4.941 4.350 0.000 0.000 0.280 109 T C -0.214 174.314 174.700 -0.286 0.000 0.987 109 T CA -0.449 61.608 62.100 -0.071 0.000 0.993 109 T CB 0.241 69.163 68.868 0.091 0.000 0.939 109 T HN 0.421 nan 8.240 nan 0.000 0.449 110 I N 2.704 123.117 120.570 -0.262 0.000 2.466 110 I HA 0.398 4.569 4.170 0.000 0.000 0.279 110 I C 0.979 177.046 176.117 -0.083 0.000 1.033 110 I CA -0.631 60.458 61.300 -0.351 0.000 1.123 110 I CB 1.365 39.212 38.000 -0.254 0.000 1.237 110 I HN 0.891 nan 8.210 nan 0.000 0.460 111 G N 3.670 112.466 108.800 -0.007 0.000 2.338 111 G HA2 -0.225 3.735 3.960 0.000 0.000 0.296 111 G HA3 -0.225 3.735 3.960 0.000 0.000 0.296 111 G C 0.112 174.999 174.900 -0.021 0.000 1.040 111 G CA 0.081 45.224 45.100 0.073 0.000 1.004 111 G HN 0.531 nan 8.290 nan 0.000 0.509 112 T N 2.198 116.683 114.554 -0.116 0.000 2.771 112 T HA 0.501 4.851 4.350 0.000 0.000 0.291 112 T C -1.604 172.931 174.700 -0.275 0.000 0.954 112 T CA -0.817 61.110 62.100 -0.289 0.000 1.045 112 T CB 2.065 70.590 68.868 -0.572 0.000 0.917 112 T HN 0.194 nan 8.240 nan 0.000 0.484 113 P HA 0.194 nan 4.420 nan 0.000 0.231 113 P C 0.108 177.350 177.300 -0.097 0.000 1.811 113 P CA -0.213 62.819 63.100 -0.113 0.000 1.051 113 P CB -0.231 31.404 31.700 -0.108 0.000 1.951 114 H N 1.303 120.378 119.070 0.008 0.000 2.489 114 H HA 0.007 4.563 4.556 0.000 0.000 0.293 114 H C 1.151 176.517 175.328 0.065 0.000 1.066 114 H CA 1.064 57.134 56.048 0.037 0.000 1.305 114 H CB 0.307 30.115 29.762 0.076 0.000 1.386 114 H HN 0.120 nan 8.280 nan 0.000 0.551 115 R N 0.398 120.993 120.500 0.159 0.000 2.700 115 R HA 0.268 4.608 4.340 0.000 0.000 0.399 115 R C 0.442 176.779 176.300 0.061 0.000 1.115 115 R CA 0.445 56.613 56.100 0.113 0.000 1.058 115 R CB 0.340 30.707 30.300 0.111 0.000 1.389 115 R HN 0.413 nan 8.270 nan 0.000 0.582 116 G N 0.946 109.766 108.800 0.032 0.000 2.750 116 G HA2 -0.270 3.690 3.960 0.000 0.000 0.228 116 G HA3 -0.270 3.690 3.960 0.000 0.000 0.228 116 G C -0.748 174.143 174.900 -0.014 0.000 1.367 116 G CA -0.072 45.025 45.100 -0.005 0.000 0.871 116 G HN 0.287 nan 8.290 nan 0.000 0.560 117 S N -1.039 114.644 115.700 -0.028 0.000 2.594 117 S HA 0.609 5.080 4.470 0.000 0.000 0.296 117 S C 0.831 175.427 174.600 -0.008 0.000 1.124 117 S CA 0.410 58.596 58.200 -0.023 0.000 1.011 117 S CB 1.812 64.981 63.200 -0.053 0.000 1.016 117 S HN 0.657 nan 8.310 nan 0.000 0.485 118 E N 2.605 122.816 120.200 0.019 0.000 2.153 118 E HA -0.012 4.338 4.350 0.000 0.000 0.194 118 E C 1.090 177.727 176.600 0.062 0.000 0.988 118 E CA 1.151 57.571 56.400 0.033 0.000 0.811 118 E CB -0.154 29.567 29.700 0.035 0.000 0.746 118 E HN 0.749 nan 8.360 nan 0.000 0.466 119 F N 0.816 120.731 119.950 -0.058 0.000 2.186 119 F HA -0.031 4.496 4.527 0.000 0.000 0.299 119 F C 2.059 177.860 175.800 0.002 0.000 1.090 119 F CA 1.167 59.145 58.000 -0.036 0.000 1.307 119 F CB -0.467 38.439 39.000 -0.157 0.000 1.019 119 F HN 0.018 nan 8.300 nan 0.000 0.489 120 A N 0.087 122.791 122.820 -0.193 0.000 1.902 120 A HA -0.180 4.140 4.320 0.000 0.000 0.217 120 A C 2.013 179.464 177.584 -0.221 0.000 1.181 120 A CA 1.932 53.817 52.037 -0.254 0.000 0.623 120 A CB -0.994 17.919 19.000 -0.146 0.000 0.818 120 A HN 0.407 nan 8.150 nan 0.000 0.443 121 D N -0.772 119.555 120.400 -0.122 0.000 2.092 121 D HA -0.174 4.466 4.640 0.000 0.000 0.193 121 D C 1.636 177.879 176.300 -0.094 0.000 0.994 121 D CA 1.597 55.548 54.000 -0.082 0.000 0.828 121 D CB -0.627 40.159 40.800 -0.023 0.000 0.963 121 D HN 0.486 nan 8.370 nan 0.000 0.450 122 F N 1.829 121.634 119.950 -0.241 0.000 2.065 122 F HA -0.257 4.270 4.527 0.000 0.000 0.298 122 F C 2.203 177.824 175.800 -0.298 0.000 1.112 122 F CA 1.225 59.079 58.000 -0.244 0.000 1.212 122 F CB -0.568 38.280 39.000 -0.255 0.000 0.975 122 F HN -0.191 nan 8.300 nan 0.000 0.476 123 V N 1.958 121.476 119.914 -0.661 0.000 2.332 123 V HA -0.382 3.738 4.120 0.000 0.000 0.248 123 V C 2.630 178.458 176.094 -0.444 0.000 1.055 123 V CA 2.375 64.268 62.300 -0.678 0.000 1.038 123 V CB -1.212 30.274 31.823 -0.563 0.000 0.651 123 V HN 0.677 nan 8.190 nan 0.000 0.450 124 Q N -0.265 119.348 119.800 -0.312 0.000 2.170 124 Q HA -0.260 4.080 4.340 0.000 0.000 0.203 124 Q C 1.621 177.496 176.000 -0.209 0.000 0.976 124 Q CA 2.139 57.813 55.803 -0.214 0.000 0.858 124 Q CB -0.432 28.215 28.738 -0.151 0.000 0.907 124 Q HN 0.564 nan 8.270 nan 0.000 0.433 125 D N 0.918 121.174 120.400 -0.240 0.000 2.097 125 D HA -0.097 4.543 4.640 0.000 0.000 0.197 125 D C 2.189 178.341 176.300 -0.247 0.000 0.984 125 D CA 1.246 55.124 54.000 -0.203 0.000 0.826 125 D CB -0.223 40.477 40.800 -0.167 0.000 0.973 125 D HN 0.142 nan 8.370 nan 0.000 0.460 126 V N 1.385 121.060 119.914 -0.399 0.000 2.332 126 V HA -0.221 3.899 4.120 0.000 0.000 0.248 126 V C 2.556 178.515 176.094 -0.224 0.000 1.055 126 V CA 1.194 63.282 62.300 -0.353 0.000 1.038 126 V CB -0.500 31.010 31.823 -0.521 0.000 0.651 126 V HN 0.233 nan 8.190 nan 0.000 0.450 127 L N -0.487 120.604 121.223 -0.220 0.000 2.353 127 L HA -0.129 4.211 4.340 0.000 0.000 0.220 127 L C 2.609 179.411 176.870 -0.114 0.000 1.133 127 L CA 0.928 55.677 54.840 -0.151 0.000 0.798 127 L CB -0.701 41.269 42.059 -0.148 0.000 0.922 127 L HN 0.311 nan 8.230 nan 0.000 0.445 128 K N -0.064 120.267 120.400 -0.115 0.000 2.032 128 K HA -0.131 4.189 4.320 0.000 0.000 0.209 128 K C 2.046 178.604 176.600 -0.070 0.000 1.048 128 K CA 1.887 58.124 56.287 -0.083 0.000 0.927 128 K CB -0.773 31.681 32.500 -0.077 0.000 0.712 128 K HN 0.318 nan 8.250 nan 0.000 0.441 129 T N 0.487 114.994 114.554 -0.078 0.000 2.781 129 T HA -0.087 4.263 4.350 0.000 0.000 0.252 129 T C 0.509 175.174 174.700 -0.059 0.000 1.039 129 T CA 0.889 62.952 62.100 -0.061 0.000 1.147 129 T CB -0.118 68.714 68.868 -0.061 0.000 0.865 129 T HN 0.182 nan 8.240 nan 0.000 0.423 130 D N 1.509 121.865 120.400 -0.073 0.000 2.453 130 D HA 0.325 4.965 4.640 0.000 0.000 0.238 130 D C -2.243 174.014 176.300 -0.070 0.000 1.088 130 D CA -2.621 51.342 54.000 -0.062 0.000 0.854 130 D CB 1.804 42.569 40.800 -0.057 0.000 1.076 130 D HN -0.095 nan 8.370 nan 0.000 0.533 131 P HA -0.084 nan 4.420 nan 0.000 0.223 131 P C 0.990 178.258 177.300 -0.054 0.000 1.144 131 P CA 1.181 64.247 63.100 -0.057 0.000 0.783 131 P CB 0.283 31.956 31.700 -0.044 0.000 0.771 132 T N -6.481 108.045 114.554 -0.047 0.000 3.051 132 T HA 0.307 4.657 4.350 0.000 0.000 0.255 132 T C 1.770 176.447 174.700 -0.038 0.000 1.085 132 T CA 0.773 62.851 62.100 -0.037 0.000 1.109 132 T CB -0.449 68.403 68.868 -0.025 0.000 0.921 132 T HN 0.190 nan 8.240 nan 0.000 0.488 133 G N 2.133 110.900 108.800 -0.056 0.000 2.900 133 G HA2 -0.360 3.600 3.960 0.000 0.000 0.223 133 G HA3 -0.360 3.600 3.960 0.000 0.000 0.223 133 G C 0.980 175.865 174.900 -0.024 0.000 1.293 133 G CA 0.267 45.329 45.100 -0.063 0.000 0.792 133 G HN 0.535 nan 8.290 nan 0.000 0.527 134 L N 2.062 123.286 121.223 0.001 0.000 2.356 134 L HA -0.261 4.079 4.340 0.000 0.000 0.219 134 L C 2.964 179.849 176.870 0.024 0.000 1.095 134 L CA 2.328 57.180 54.840 0.021 0.000 0.784 134 L CB -0.741 41.325 42.059 0.012 0.000 0.890 134 L HN 0.684 nan 8.230 nan 0.000 0.441 135 S N -2.401 113.305 115.700 0.010 0.000 2.481 135 S HA -0.069 4.401 4.470 0.000 0.000 0.231 135 S C 1.116 175.741 174.600 0.042 0.000 0.996 135 S CA 0.433 58.644 58.200 0.018 0.000 0.942 135 S CB -0.099 63.103 63.200 0.003 0.000 0.768 135 S HN 0.347 nan 8.310 nan 0.000 0.520 136 S N 2.379 118.113 115.700 0.057 0.000 2.411 136 S HA 0.320 4.790 4.470 0.000 0.000 0.294 136 S C 1.419 176.107 174.600 0.146 0.000 1.115 136 S CA -0.150 58.123 58.200 0.123 0.000 1.071 136 S CB 0.694 63.985 63.200 0.152 0.000 0.967 136 S HN 0.517 nan 8.310 nan 0.000 0.488 137 T N 3.141 117.773 114.554 0.130 0.000 2.759 137 T HA -0.128 4.222 4.350 0.000 0.000 0.269 137 T C 1.763 176.553 174.700 0.151 0.000 1.042 137 T CA 1.737 63.905 62.100 0.113 0.000 1.140 137 T CB -0.678 68.239 68.868 0.082 0.000 0.864 137 T HN 0.427 nan 8.240 nan 0.000 0.455 138 V N 1.708 121.742 119.914 0.199 0.000 2.287 138 V HA -0.128 3.992 4.120 0.000 0.000 0.248 138 V C 2.719 179.039 176.094 0.376 0.000 1.053 138 V CA 1.793 64.238 62.300 0.242 0.000 1.027 138 V CB -0.710 31.274 31.823 0.268 0.000 0.646 138 V HN 0.512 nan 8.190 nan 0.000 0.447 139 I N 0.404 121.241 120.570 0.445 0.000 2.179 139 I HA -0.242 3.928 4.170 0.000 0.000 0.242 139 I C 2.697 179.017 176.117 0.337 0.000 1.088 139 I CA 1.518 63.101 61.300 0.471 0.000 1.357 139 I CB -0.650 37.501 38.000 0.253 0.000 1.051 139 I HN 0.297 nan 8.210 nan 0.000 0.409 140 A N 0.793 123.738 122.820 0.208 0.000 1.978 140 A HA -0.216 4.104 4.320 0.000 0.000 0.220 140 A C 2.523 180.177 177.584 0.116 0.000 1.170 140 A CA 1.981 54.098 52.037 0.132 0.000 0.636 140 A CB -0.778 18.276 19.000 0.091 0.000 0.810 140 A HN 0.468 nan 8.150 nan 0.000 0.448 141 A N -1.145 121.757 122.820 0.136 0.000 1.877 141 A HA -0.033 4.287 4.320 0.000 0.000 0.216 141 A C 2.038 179.667 177.584 0.075 0.000 1.186 141 A CA 1.616 53.705 52.037 0.087 0.000 0.620 141 A CB -0.717 18.332 19.000 0.082 0.000 0.822 141 A HN 0.709 nan 8.150 nan 0.000 0.443 142 F N 0.851 120.845 119.950 0.074 0.000 2.134 142 F HA -0.135 4.392 4.527 0.000 0.000 0.299 142 F C 2.193 178.077 175.800 0.141 0.000 1.097 142 F CA 1.768 59.819 58.000 0.085 0.000 1.264 142 F CB -0.368 38.729 39.000 0.161 0.000 1.001 142 F HN 0.021 nan 8.300 nan 0.000 0.479 143 V N 0.926 120.804 119.914 -0.059 0.000 2.343 143 V HA -0.324 3.796 4.120 0.000 0.000 0.247 143 V C 2.299 178.344 176.094 -0.081 0.000 1.051 143 V CA 2.194 64.448 62.300 -0.078 0.000 1.036 143 V CB -0.835 31.014 31.823 0.044 0.000 0.654 143 V HN 0.413 nan 8.190 nan 0.000 0.451 144 N N -0.072 118.590 118.700 -0.063 0.000 2.188 144 N HA -0.106 4.634 4.740 0.000 0.000 0.184 144 N C 1.840 177.289 175.510 -0.102 0.000 1.018 144 N CA 1.258 54.274 53.050 -0.056 0.000 0.858 144 N CB -0.056 38.411 38.487 -0.033 0.000 0.989 144 N HN 0.335 nan 8.380 nan 0.000 0.426 145 V N 1.262 121.080 119.914 -0.160 0.000 2.295 145 V HA -0.219 3.901 4.120 0.000 0.000 0.246 145 V C 2.036 177.991 176.094 -0.232 0.000 1.049 145 V CA 1.363 63.551 62.300 -0.188 0.000 1.024 145 V CB -0.597 31.113 31.823 -0.187 0.000 0.648 145 V HN 0.164 nan 8.190 nan 0.000 0.447 146 F N 1.720 121.391 119.950 -0.465 0.000 2.069 146 F HA -0.143 4.384 4.527 0.000 0.000 0.298 146 F C 2.217 177.912 175.800 -0.174 0.000 1.113 146 F CA 1.994 59.779 58.000 -0.359 0.000 1.214 146 F CB -1.003 37.721 39.000 -0.461 0.000 0.978 146 F HN 0.167 nan 8.300 nan 0.000 0.474 147 G N -1.153 107.604 108.800 -0.072 0.000 2.469 147 G HA2 -0.277 3.683 3.960 0.000 0.000 0.220 147 G HA3 -0.277 3.683 3.960 0.000 0.000 0.220 147 G C 1.616 176.431 174.900 -0.142 0.000 1.136 147 G CA 1.491 46.546 45.100 -0.076 0.000 0.759 147 G HN 0.424 nan 8.290 nan 0.000 0.562 148 T N 0.746 115.210 114.554 -0.149 0.000 2.812 148 T HA -0.062 4.288 4.350 0.000 0.000 0.264 148 T C 2.226 176.823 174.700 -0.172 0.000 1.042 148 T CA 1.091 63.109 62.100 -0.137 0.000 1.140 148 T CB -0.152 68.639 68.868 -0.127 0.000 0.870 148 T HN 0.161 nan 8.240 nan 0.000 0.445 149 L N 1.870 122.949 121.223 -0.240 0.000 2.056 149 L HA 0.068 4.408 4.340 0.000 0.000 0.207 149 L C 1.721 178.461 176.870 -0.218 0.000 1.078 149 L CA 1.234 55.925 54.840 -0.248 0.000 0.749 149 L CB -0.497 41.380 42.059 -0.304 0.000 0.901 149 L HN 0.251 nan 8.230 nan 0.000 0.433 150 V N -3.804 115.909 119.914 -0.334 0.000 6.448 150 V HA 0.593 4.713 4.120 0.000 0.000 0.273 150 V C 0.429 176.442 176.094 -0.135 0.000 1.610 150 V CA 0.017 62.177 62.300 -0.233 0.000 0.593 150 V CB 0.189 31.764 31.823 -0.413 0.000 1.480 150 V HN 0.257 nan 8.190 nan 0.000 0.367 151 S N -1.170 114.483 115.700 -0.079 0.000 2.625 151 S HA 0.536 5.007 4.470 0.000 0.000 0.271 151 S C -0.655 173.946 174.600 0.002 0.000 1.161 151 S CA -0.151 58.029 58.200 -0.033 0.000 0.820 151 S CB 1.546 64.744 63.200 -0.004 0.000 1.137 151 S HN 0.989 nan 8.310 nan 0.000 0.470 152 S N 0.667 116.372 115.700 0.009 0.000 2.549 152 S HA 0.427 4.897 4.470 0.000 0.000 0.279 152 S C -0.177 174.454 174.600 0.051 0.000 1.321 152 S CA -0.287 57.928 58.200 0.025 0.000 1.054 152 S CB 0.133 63.338 63.200 0.008 0.000 0.899 152 S HN 0.572 nan 8.310 nan 0.000 0.497 153 S N 4.157 119.909 115.700 0.086 0.000 2.526 153 S HA 0.224 4.694 4.470 0.000 0.000 0.220 153 S C -0.167 174.603 174.600 0.283 0.000 1.159 153 S CA -0.233 58.053 58.200 0.144 0.000 1.196 153 S CB 0.088 63.375 63.200 0.145 0.000 1.225 153 S HN 1.023 nan 8.310 nan 0.000 0.432 154 H N 0.536 119.622 119.070 0.027 0.000 3.270 154 H HA -0.135 4.421 4.556 0.000 0.000 0.215 154 H C -0.582 174.761 175.328 0.025 0.000 1.133 154 H CA 1.492 57.553 56.048 0.020 0.000 1.150 154 H CB -1.874 27.897 29.762 0.016 0.000 1.166 154 H HN 0.578 nan 8.280 nan 0.000 0.315 155 N N -1.455 117.093 118.700 -0.254 0.000 3.545 155 N HA 0.204 4.944 4.740 0.000 0.000 0.227 155 N C -0.511 174.969 175.510 -0.051 0.000 1.380 155 N CA 0.421 53.322 53.050 -0.249 0.000 0.892 155 N CB 1.135 39.400 38.487 -0.371 0.000 1.441 155 N HN 0.185 nan 8.380 nan 0.000 0.497 156 T N 0.289 114.834 114.554 -0.015 0.000 3.434 156 T HA 0.103 4.453 4.350 0.000 0.000 0.279 156 T C 0.423 175.152 174.700 0.049 0.000 0.955 156 T CA 0.502 62.653 62.100 0.085 0.000 1.048 156 T CB -0.093 68.812 68.868 0.062 0.000 1.186 156 T HN 0.521 nan 8.240 nan 0.000 0.485 157 D N 2.783 123.179 120.400 -0.007 0.000 2.355 157 D HA -0.274 4.366 4.640 0.000 0.000 0.192 157 D C 2.052 178.319 176.300 -0.055 0.000 1.014 157 D CA 2.355 56.338 54.000 -0.028 0.000 0.862 157 D CB -0.316 40.461 40.800 -0.037 0.000 0.986 157 D HN 0.552 nan 8.370 nan 0.000 0.456 158 Q N 0.341 120.105 119.800 -0.059 0.000 2.245 158 Q HA -0.046 4.294 4.340 0.000 0.000 0.201 158 Q C 1.097 177.037 176.000 -0.100 0.000 0.955 158 Q CA 1.412 57.175 55.803 -0.066 0.000 0.870 158 Q CB -0.195 28.517 28.738 -0.043 0.000 0.945 158 Q HN 0.192 nan 8.270 nan 0.000 0.461 159 D N 1.227 121.566 120.400 -0.100 0.000 2.117 159 D HA -0.043 4.597 4.640 0.000 0.000 0.198 159 D C 1.892 177.864 176.300 -0.546 0.000 0.982 159 D CA 1.720 55.624 54.000 -0.161 0.000 0.828 159 D CB -0.469 40.375 40.800 0.074 0.000 0.967 159 D HN 0.423 nan 8.370 nan 0.000 0.464 160 A N 0.506 122.917 122.820 -0.682 0.000 1.908 160 A HA -0.162 4.158 4.320 0.000 0.000 0.218 160 A C 2.279 179.686 177.584 -0.296 0.000 1.181 160 A CA 1.126 52.642 52.037 -0.868 0.000 0.627 160 A CB -0.790 18.012 19.000 -0.330 0.000 0.818 160 A HN 0.226 nan 8.150 nan 0.000 0.445 161 L N -1.155 119.965 121.223 -0.171 0.000 2.072 161 L HA -0.114 4.226 4.340 0.000 0.000 0.205 161 L C 3.084 179.878 176.870 -0.126 0.000 1.079 161 L CA 0.929 55.709 54.840 -0.099 0.000 0.752 161 L CB -0.608 41.402 42.059 -0.082 0.000 0.906 161 L HN 0.428 nan 8.230 nan 0.000 0.436 162 A N 0.263 122.997 122.820 -0.143 0.000 1.972 162 A HA -0.166 4.154 4.320 0.000 0.000 0.219 162 A C 2.515 180.031 177.584 -0.113 0.000 1.169 162 A CA 1.613 53.581 52.037 -0.114 0.000 0.635 162 A CB -0.585 18.358 19.000 -0.096 0.000 0.810 162 A HN 0.406 nan 8.150 nan 0.000 0.446 163 A N -0.379 122.345 122.820 -0.159 0.000 1.972 163 A HA -0.015 4.305 4.320 0.000 0.000 0.219 163 A C 2.004 179.554 177.584 -0.056 0.000 1.169 163 A CA 1.489 53.472 52.037 -0.090 0.000 0.635 163 A CB -0.450 18.477 19.000 -0.122 0.000 0.810 163 A HN 0.494 nan 8.150 nan 0.000 0.446 164 L N -1.777 119.394 121.223 -0.086 0.000 2.509 164 L HA 0.083 4.423 4.340 0.000 0.000 0.222 164 L C 2.496 179.295 176.870 -0.118 0.000 1.123 164 L CA 0.399 55.168 54.840 -0.118 0.000 0.856 164 L CB -0.316 41.635 42.059 -0.180 0.000 0.985 164 L HN 0.406 nan 8.230 nan 0.000 0.456 165 R N 0.455 120.892 120.500 -0.104 0.000 2.070 165 R HA -0.151 4.189 4.340 0.000 0.000 0.233 165 R C 2.147 178.399 176.300 -0.081 0.000 1.137 165 R CA 2.148 58.193 56.100 -0.092 0.000 0.945 165 R CB -0.250 30.002 30.300 -0.080 0.000 0.845 165 R HN 0.238 nan 8.270 nan 0.000 0.430 166 T N 1.296 115.800 114.554 -0.084 0.000 2.803 166 T HA -0.108 4.242 4.350 0.000 0.000 0.269 166 T C 1.485 176.124 174.700 -0.102 0.000 1.052 166 T CA 1.040 63.083 62.100 -0.095 0.000 1.136 166 T CB -0.041 68.757 68.868 -0.117 0.000 0.864 166 T HN 0.233 nan 8.240 nan 0.000 0.467 167 L N 2.034 123.197 121.223 -0.100 0.000 2.629 167 L HA 0.164 4.504 4.340 0.000 0.000 0.230 167 L C 1.149 177.973 176.870 -0.077 0.000 1.151 167 L CA -0.242 54.539 54.840 -0.099 0.000 0.924 167 L CB -0.918 41.077 42.059 -0.106 0.000 1.137 167 L HN 0.325 nan 8.230 nan 0.000 0.457 168 T N -4.462 110.052 114.554 -0.068 0.000 2.898 168 T HA 0.057 4.407 4.350 0.000 0.000 0.301 168 T C 1.385 176.072 174.700 -0.022 0.000 1.049 168 T CA -0.328 61.740 62.100 -0.052 0.000 1.095 168 T CB 1.382 70.216 68.868 -0.057 0.000 0.976 168 T HN 0.012 nan 8.240 nan 0.000 0.539 169 T N 1.939 116.488 114.554 -0.010 0.000 2.685 169 T HA -0.170 4.180 4.350 0.000 0.000 0.268 169 T C 2.345 177.060 174.700 0.025 0.000 1.034 169 T CA 1.713 63.821 62.100 0.013 0.000 1.149 169 T CB -0.855 68.021 68.868 0.013 0.000 0.860 169 T HN 0.824 nan 8.240 nan 0.000 0.449 170 A N 1.326 124.154 122.820 0.014 0.000 1.858 170 A HA -0.167 4.153 4.320 0.000 0.000 0.216 170 A C 2.397 180.006 177.584 0.041 0.000 1.190 170 A CA 1.373 53.424 52.037 0.023 0.000 0.617 170 A CB -0.674 18.332 19.000 0.009 0.000 0.827 170 A HN 0.323 nan 8.150 nan 0.000 0.443 171 Q N -0.389 119.428 119.800 0.029 0.000 2.061 171 Q HA -0.167 4.173 4.340 0.000 0.000 0.204 171 Q C 2.397 178.449 176.000 0.087 0.000 0.984 171 Q CA 2.461 58.290 55.803 0.043 0.000 0.846 171 Q CB -0.968 27.771 28.738 0.002 0.000 0.902 171 Q HN 0.867 nan 8.270 nan 0.000 0.421 172 T N -1.232 113.365 114.554 0.072 0.000 2.904 172 T HA 0.079 4.429 4.350 0.000 0.000 0.267 172 T C 1.957 176.764 174.700 0.178 0.000 1.059 172 T CA 1.050 63.226 62.100 0.128 0.000 1.137 172 T CB -0.270 68.645 68.868 0.078 0.000 0.879 172 T HN 0.264 nan 8.240 nan 0.000 0.467 173 A N 2.193 125.085 122.820 0.121 0.000 1.883 173 A HA -0.124 4.196 4.320 0.000 0.000 0.217 173 A C 2.616 180.272 177.584 0.119 0.000 1.186 173 A CA 2.305 54.406 52.037 0.107 0.000 0.624 173 A CB -1.558 17.484 19.000 0.071 0.000 0.822 173 A HN 0.542 nan 8.150 nan 0.000 0.444 174 T N -1.762 112.868 114.554 0.126 0.000 2.737 174 T HA -0.144 4.206 4.350 0.000 0.000 0.265 174 T C 1.822 176.640 174.700 0.196 0.000 1.038 174 T CA 1.518 63.696 62.100 0.129 0.000 1.144 174 T CB -0.477 68.461 68.868 0.117 0.000 0.866 174 T HN 0.507 nan 8.240 nan 0.000 0.434 175 Y N 3.067 123.450 120.300 0.137 0.000 2.114 175 Y HA -0.227 4.323 4.550 0.000 0.000 0.282 175 Y C 2.184 178.249 175.900 0.275 0.000 1.165 175 Y CA 1.381 59.619 58.100 0.231 0.000 1.148 175 Y CB -0.553 38.004 38.460 0.161 0.000 0.972 175 Y HN 0.129 nan 8.280 nan 0.000 0.504 176 N N 0.095 118.941 118.700 0.243 0.000 2.244 176 N HA -0.150 4.590 4.740 0.000 0.000 0.183 176 N C 1.978 177.522 175.510 0.057 0.000 1.016 176 N CA 1.297 54.436 53.050 0.148 0.000 0.866 176 N CB -0.469 38.126 38.487 0.180 0.000 0.980 176 N HN 0.323 nan 8.380 nan 0.000 0.430 177 R N 1.137 121.668 120.500 0.051 0.000 2.073 177 R HA 0.067 4.407 4.340 0.000 0.000 0.234 177 R C 1.449 177.705 176.300 -0.073 0.000 1.134 177 R CA 1.262 57.363 56.100 0.002 0.000 0.952 177 R CB -0.048 30.264 30.300 0.020 0.000 0.850 177 R HN 0.212 nan 8.270 nan 0.000 0.433 178 N N -0.956 117.680 118.700 -0.107 0.000 2.409 178 N HA -0.072 4.668 4.740 0.000 0.000 0.179 178 N C -0.493 174.618 175.510 -0.666 0.000 1.032 178 N CA 0.846 53.699 53.050 -0.328 0.000 0.898 178 N CB 0.370 38.680 38.487 -0.294 0.000 0.971 178 N HN 0.110 nan 8.380 nan 0.000 0.441 179 F N 0.792 120.579 119.950 -0.271 0.000 2.622 179 F HA 0.379 4.907 4.527 0.000 0.000 0.338 179 F C -2.346 173.361 175.800 -0.155 0.000 1.334 179 F CA -2.046 55.772 58.000 -0.303 0.000 1.179 179 F CB 1.425 40.034 39.000 -0.653 0.000 1.471 179 F HN -0.263 nan 8.300 nan 0.000 0.576 180 P HA 0.159 nan 4.420 nan 0.000 0.271 180 P C -0.328 177.023 177.300 0.085 0.000 1.216 180 P CA 0.030 63.150 63.100 0.033 0.000 0.771 180 P CB 1.377 33.070 31.700 -0.013 0.000 0.864 181 S N 1.709 117.479 115.700 0.117 0.000 2.541 181 S HA 0.573 5.044 4.470 0.000 0.000 0.280 181 S C 0.998 175.638 174.600 0.066 0.000 1.112 181 S CA -0.276 58.012 58.200 0.147 0.000 0.925 181 S CB 1.097 64.493 63.200 0.326 0.000 1.067 181 S HN 0.338 nan 8.310 nan 0.000 0.479 182 A N 3.483 126.312 122.820 0.014 0.000 2.070 182 A HA 0.128 4.448 4.320 0.000 0.000 0.220 182 A C 1.953 179.464 177.584 -0.122 0.000 1.159 182 A CA 1.806 53.816 52.037 -0.046 0.000 0.656 182 A CB -1.191 17.775 19.000 -0.056 0.000 0.800 182 A HN 1.140 nan 8.150 nan 0.000 0.453 183 G N -0.694 107.969 108.800 -0.228 0.000 2.471 183 G HA2 0.141 4.101 3.960 0.000 0.000 0.219 183 G HA3 0.141 4.101 3.960 0.000 0.000 0.219 183 G C 0.629 175.355 174.900 -0.291 0.000 1.125 183 G CA 0.195 44.966 45.100 -0.549 0.000 0.775 183 G HN 0.433 nan 8.290 nan 0.000 0.548 184 L N 0.617 121.810 121.223 -0.050 0.000 2.334 184 L HA 0.548 4.888 4.340 0.000 0.000 0.277 184 L C 1.302 178.170 176.870 -0.003 0.000 1.075 184 L CA -0.718 54.134 54.840 0.020 0.000 0.804 184 L CB 1.543 43.654 42.059 0.086 0.000 1.174 184 L HN 0.124 nan 8.230 nan 0.000 0.438 185 G N 1.061 109.866 108.800 0.008 0.000 2.504 185 G HA2 0.544 4.504 3.960 0.000 0.000 0.257 185 G HA3 0.544 4.504 3.960 0.000 0.000 0.257 185 G C -0.432 174.480 174.900 0.020 0.000 1.451 185 G CA -0.264 44.840 45.100 0.007 0.000 1.059 185 G HN 0.758 nan 8.290 nan 0.000 0.550 186 A N -0.098 122.733 122.820 0.019 0.000 2.388 186 A HA 0.598 4.918 4.320 0.000 0.000 0.257 186 A C -2.191 175.413 177.584 0.033 0.000 1.095 186 A CA -0.942 51.109 52.037 0.022 0.000 0.791 186 A CB 0.010 19.020 19.000 0.017 0.000 1.029 186 A HN 0.378 nan 8.150 nan 0.000 0.489 187 P HA 0.183 nan 4.420 nan 0.000 0.261 187 P C 1.078 178.399 177.300 0.035 0.000 1.183 187 P CA 2.099 65.224 63.100 0.042 0.000 0.761 187 P CB 0.502 32.226 31.700 0.040 0.000 0.785 188 G N 2.800 111.623 108.800 0.039 0.000 2.184 188 G HA2 -0.331 3.629 3.960 0.000 0.000 0.264 188 G HA3 -0.331 3.629 3.960 0.000 0.000 0.264 188 G C 1.215 176.132 174.900 0.029 0.000 0.975 188 G CA 0.667 45.786 45.100 0.033 0.000 0.642 188 G HN 0.591 nan 8.290 nan 0.000 0.536 189 S N -1.329 114.388 115.700 0.029 0.000 2.470 189 S HA 0.151 4.621 4.470 0.000 0.000 0.225 189 S C 1.692 176.309 174.600 0.028 0.000 1.006 189 S CA 1.311 59.526 58.200 0.025 0.000 0.934 189 S CB -0.085 63.127 63.200 0.021 0.000 0.778 189 S HN 2.085 nan 8.310 nan 0.000 0.517 190 c N 1.755 120.377 118.600 0.036 0.000 4.167 190 c HA -0.147 4.423 4.570 0.000 0.000 0.302 190 c C -0.121 173.992 174.090 0.038 0.000 1.384 190 c CA 0.433 56.787 56.329 0.042 0.000 2.041 190 c CB -2.785 39.747 42.510 0.037 0.000 1.303 190 c HN 0.791 nan 8.230 nan 0.000 0.718 191 Q N 0.415 120.236 119.800 0.035 0.000 2.421 191 Q HA 0.616 4.957 4.340 0.000 0.000 0.280 191 Q C 0.295 176.310 176.000 0.026 0.000 1.085 191 Q CA -0.115 55.705 55.803 0.027 0.000 0.807 191 Q CB 2.077 30.825 28.738 0.016 0.000 1.405 191 Q HN 0.583 nan 8.270 nan 0.000 0.419 192 T N -1.300 113.264 114.554 0.017 0.000 2.770 192 T HA 0.568 4.918 4.350 0.000 0.000 0.281 192 T C 0.625 175.304 174.700 -0.035 0.000 0.981 192 T CA -0.278 61.818 62.100 -0.006 0.000 0.955 192 T CB 0.736 69.593 68.868 -0.018 0.000 1.060 192 T HN 0.675 nan 8.240 nan 0.000 0.531 193 G N -0.486 108.265 108.800 -0.082 0.000 2.829 193 G HA2 0.588 4.548 3.960 0.000 0.000 0.173 193 G HA3 0.588 4.548 3.960 0.000 0.000 0.173 193 G C -0.189 174.639 174.900 -0.119 0.000 1.476 193 G CA -0.493 44.549 45.100 -0.097 0.000 1.072 193 G HN 1.040 nan 8.290 nan 0.000 0.577 194 A N -1.421 121.312 122.820 -0.145 0.000 2.279 194 A HA 0.641 4.961 4.320 0.000 0.000 0.303 194 A C 1.319 178.782 177.584 -0.202 0.000 1.108 194 A CA 0.443 52.398 52.037 -0.137 0.000 0.830 194 A CB 1.198 20.134 19.000 -0.107 0.000 1.106 194 A HN 1.440 nan 8.150 nan 0.000 0.493 195 A N 0.562 123.281 122.820 -0.168 0.000 2.119 195 A HA 0.363 4.683 4.320 0.000 0.000 0.216 195 A C 1.119 178.571 177.584 -0.221 0.000 1.152 195 A CA 1.713 53.620 52.037 -0.217 0.000 0.708 195 A CB -0.531 18.372 19.000 -0.161 0.000 0.805 195 A HN 1.251 nan 8.150 nan 0.000 0.460 196 T N -3.367 111.098 114.554 -0.149 0.000 2.812 196 T HA 0.684 5.034 4.350 0.000 0.000 0.294 196 T C -1.017 173.641 174.700 -0.072 0.000 1.159 196 T CA -0.748 61.297 62.100 -0.092 0.000 1.008 196 T CB 2.136 70.967 68.868 -0.062 0.000 1.289 196 T HN 0.164 nan 8.240 nan 0.000 0.514 197 E N -0.098 120.078 120.200 -0.041 0.000 2.506 197 E HA 0.369 4.719 4.350 0.000 0.000 0.308 197 E C -1.704 174.821 176.600 -0.124 0.000 0.931 197 E CA -0.528 55.839 56.400 -0.055 0.000 0.800 197 E CB 1.608 31.306 29.700 -0.004 0.000 1.292 197 E HN 0.709 nan 8.360 nan 0.000 0.401 198 T N 3.076 117.558 114.554 -0.121 0.000 2.753 198 T HA 0.399 4.749 4.350 0.000 0.000 0.297 198 T C -0.583 174.024 174.700 -0.155 0.000 0.981 198 T CA -0.420 61.586 62.100 -0.156 0.000 0.956 198 T CB 0.730 69.541 68.868 -0.095 0.000 0.936 198 T HN 0.170 nan 8.240 nan 0.000 0.463 199 V N 2.203 121.973 119.914 -0.241 0.000 2.444 199 V HA 0.683 4.803 4.120 0.000 0.000 0.294 199 V C 1.017 177.018 176.094 -0.156 0.000 1.022 199 V CA -0.805 61.391 62.300 -0.173 0.000 0.850 199 V CB 1.209 32.936 31.823 -0.161 0.000 0.992 199 V HN 1.095 nan 8.190 nan 0.000 0.426 200 G N 3.408 112.155 108.800 -0.088 0.000 2.323 200 G HA2 0.068 4.028 3.960 0.000 0.000 0.292 200 G HA3 0.068 4.028 3.960 0.000 0.000 0.292 200 G C 1.201 176.062 174.900 -0.064 0.000 1.040 200 G CA 0.716 45.779 45.100 -0.062 0.000 0.942 200 G HN 2.394 nan 8.290 nan 0.000 0.506 201 G N -2.158 106.599 108.800 -0.071 0.000 2.189 201 G HA2 -0.079 3.881 3.960 0.000 0.000 0.267 201 G HA3 -0.079 3.881 3.960 0.000 0.000 0.267 201 G C 0.428 175.286 174.900 -0.071 0.000 0.975 201 G CA 0.936 46.001 45.100 -0.059 0.000 0.644 201 G HN 1.881 nan 8.290 nan 0.000 0.537 202 S N 0.156 115.782 115.700 -0.122 0.000 2.449 202 S HA 0.585 5.055 4.470 0.000 0.000 0.310 202 S C -0.129 174.312 174.600 -0.265 0.000 1.096 202 S CA -0.533 57.580 58.200 -0.144 0.000 1.095 202 S CB 2.059 65.189 63.200 -0.117 0.000 1.007 202 S HN 0.536 nan 8.310 nan 0.000 0.474 203 Q N 2.075 121.793 119.800 -0.138 0.000 2.259 203 Q HA 0.299 4.639 4.340 0.000 0.000 0.249 203 Q C -1.134 174.859 176.000 -0.011 0.000 0.914 203 Q CA -0.307 55.428 55.803 -0.113 0.000 0.904 203 Q CB 0.587 29.310 28.738 -0.025 0.000 1.213 203 Q HN 0.758 nan 8.270 nan 0.000 0.428 204 H N 2.822 121.896 119.070 0.006 0.000 2.529 204 H HA 0.364 4.920 4.556 0.000 0.000 0.348 204 H C -0.839 174.490 175.328 0.001 0.000 1.079 204 H CA -0.933 55.130 56.048 0.024 0.000 1.198 204 H CB 1.398 31.184 29.762 0.040 0.000 1.521 204 H HN 0.455 nan 8.280 nan 0.000 0.514 205 L N 5.181 126.497 121.223 0.155 0.000 2.281 205 L HA 0.276 4.616 4.340 0.000 0.000 0.285 205 L C -0.585 176.272 176.870 -0.021 0.000 1.074 205 L CA -0.335 54.512 54.840 0.011 0.000 0.817 205 L CB 0.541 42.689 42.059 0.148 0.000 1.168 205 L HN 0.394 nan 8.230 nan 0.000 0.434 206 L N 4.745 125.823 121.223 -0.240 0.000 2.305 206 L HA 0.526 4.866 4.340 0.000 0.000 0.284 206 L C -0.944 175.757 176.870 -0.282 0.000 1.013 206 L CA -0.550 54.192 54.840 -0.163 0.000 0.819 206 L CB 1.053 42.843 42.059 -0.449 0.000 1.227 206 L HN 0.422 nan 8.230 nan 0.000 0.417 207 Y N 0.659 121.101 120.300 0.237 0.000 2.605 207 Y HA 0.710 5.260 4.550 0.000 0.000 0.343 207 Y C 0.168 176.248 175.900 0.301 0.000 1.036 207 Y CA -0.720 57.531 58.100 0.251 0.000 1.065 207 Y CB 2.562 41.205 38.460 0.304 0.000 1.288 207 Y HN 0.609 nan 8.280 nan 0.000 0.481 208 S N -0.190 115.788 115.700 0.464 0.000 2.615 208 S HA 0.810 5.280 4.470 0.000 0.000 0.269 208 S C -1.927 172.943 174.600 0.450 0.000 1.161 208 S CA -0.896 57.496 58.200 0.320 0.000 0.817 208 S CB 2.058 65.490 63.200 0.386 0.000 1.131 208 S HN 0.988 nan 8.310 nan 0.000 0.467 209 W N -0.582 120.881 121.300 0.271 0.000 3.057 209 W HA 0.839 5.499 4.660 0.000 0.000 0.328 209 W C -0.646 176.068 176.519 0.325 0.000 1.232 209 W CA -0.353 57.175 57.345 0.304 0.000 1.187 209 W CB 0.491 30.189 29.460 0.397 0.000 1.417 209 W HN 1.260 nan 8.180 nan 0.000 0.569 210 G N -0.392 108.804 108.800 0.661 0.000 2.645 210 G HA2 0.660 4.620 3.960 0.000 0.000 0.292 210 G HA3 0.660 4.620 3.960 0.000 0.000 0.292 210 G C -1.397 173.844 174.900 0.570 0.000 1.415 210 G CA -0.325 45.090 45.100 0.525 0.000 0.785 210 G HN 1.233 nan 8.290 nan 0.000 0.483 211 G N -1.001 108.085 108.800 0.475 0.000 2.461 211 G HA2 0.549 4.510 3.960 0.000 0.000 0.323 211 G HA3 0.549 4.510 3.960 0.000 0.000 0.323 211 G C 0.119 175.144 174.900 0.209 0.000 1.229 211 G CA 0.066 45.390 45.100 0.373 0.000 0.941 211 G HN 1.121 nan 8.290 nan 0.000 0.477 212 T N -0.545 114.057 114.554 0.080 0.000 3.316 212 T HA 0.465 4.815 4.350 0.000 0.000 0.253 212 T C 1.608 176.322 174.700 0.022 0.000 0.995 212 T CA 0.426 62.550 62.100 0.041 0.000 1.031 212 T CB 1.037 69.899 68.868 -0.011 0.000 1.125 212 T HN 0.643 nan 8.240 nan 0.000 0.539 213 A N 1.679 124.551 122.820 0.088 0.000 1.978 213 A HA 0.140 4.460 4.320 0.000 0.000 0.220 213 A C 1.084 178.720 177.584 0.086 0.000 1.170 213 A CA 0.677 52.782 52.037 0.112 0.000 0.636 213 A CB -0.409 18.697 19.000 0.177 0.000 0.810 213 A HN 0.635 nan 8.150 nan 0.000 0.448 214 I N 1.034 121.644 120.570 0.066 0.000 2.312 214 I HA 0.284 4.454 4.170 0.000 0.000 0.291 214 I C -0.409 175.726 176.117 0.029 0.000 1.031 214 I CA -0.159 61.166 61.300 0.041 0.000 1.293 214 I CB 0.583 38.598 38.000 0.024 0.000 1.403 214 I HN 0.257 nan 8.210 nan 0.000 0.484 215 Q N 7.862 127.678 119.800 0.026 0.000 2.333 215 Q HA 0.483 4.824 4.340 0.000 0.000 0.267 215 Q C -2.352 173.656 176.000 0.012 0.000 1.012 215 Q CA -1.803 54.012 55.803 0.019 0.000 0.824 215 Q CB 2.588 31.342 28.738 0.026 0.000 1.290 215 Q HN 0.355 nan 8.270 nan 0.000 0.449 216 P HA 0.032 nan 4.420 nan 0.000 0.270 216 P C 0.001 177.305 177.300 0.006 0.000 1.223 216 P CA 0.229 63.331 63.100 0.004 0.000 0.785 216 P CB 1.153 32.855 31.700 0.002 0.000 0.923 217 T N -1.551 113.006 114.554 0.004 0.000 3.364 217 T HA 0.245 4.596 4.350 0.000 0.000 0.179 217 T C 0.267 174.969 174.700 0.003 0.000 0.939 217 T CA -0.041 62.062 62.100 0.005 0.000 1.094 217 T CB -0.257 68.614 68.868 0.005 0.000 1.532 217 T HN 0.393 nan 8.240 nan 0.000 0.346 218 S N 1.390 117.092 115.700 0.002 0.000 2.536 218 S HA 0.640 5.110 4.470 0.000 0.000 0.287 218 S C -1.021 173.579 174.600 0.001 0.000 1.101 218 S CA -0.738 57.463 58.200 0.002 0.000 0.950 218 S CB 1.902 65.103 63.200 0.003 0.000 1.056 218 S HN 0.614 nan 8.310 nan 0.000 0.481 219 T N 2.618 117.172 114.554 0.001 0.000 2.749 219 T HA 0.509 4.859 4.350 0.000 0.000 0.295 219 T C -0.028 174.673 174.700 0.002 0.000 0.936 219 T CA -0.542 61.559 62.100 0.001 0.000 1.060 219 T CB 0.189 69.058 68.868 0.002 0.000 0.904 219 T HN 0.607 nan 8.240 nan 0.000 0.500 220 V N 2.034 121.949 119.914 0.002 0.000 2.577 220 V HA 0.542 4.662 4.120 0.000 0.000 0.303 220 V C 0.185 176.281 176.094 0.003 0.000 1.042 220 V CA -1.545 60.757 62.300 0.002 0.000 0.872 220 V CB 1.053 32.878 31.823 0.002 0.000 0.998 220 V HN 0.866 nan 8.190 nan 0.000 0.423 221 L N 3.780 125.005 121.223 0.003 0.000 3.678 221 L HA -0.197 4.143 4.340 0.000 0.000 0.425 221 L C 1.550 178.423 176.870 0.004 0.000 1.240 221 L CA 0.932 55.774 54.840 0.004 0.000 0.876 221 L CB -1.516 40.545 42.059 0.004 0.000 1.766 221 L HN 1.682 nan 8.230 nan 0.000 0.917 222 G N -2.424 106.378 108.800 0.004 0.000 2.199 222 G HA2 -0.250 3.710 3.960 0.000 0.000 0.254 222 G HA3 -0.250 3.710 3.960 0.000 0.000 0.254 222 G C 0.123 175.025 174.900 0.002 0.000 0.982 222 G CA -0.013 45.089 45.100 0.004 0.000 0.632 222 G HN 0.357 nan 8.290 nan 0.000 0.529 223 V N 1.304 121.218 119.914 0.001 0.000 2.513 223 V HA 0.714 4.834 4.120 0.000 0.000 0.299 223 V C 0.281 176.373 176.094 -0.003 0.000 1.035 223 V CA -0.097 62.202 62.300 -0.002 0.000 0.889 223 V CB 1.911 33.733 31.823 -0.002 0.000 0.988 223 V HN 0.258 nan 8.190 nan 0.000 0.440 224 T N 3.492 118.042 114.554 -0.007 0.000 2.779 224 T HA 0.554 4.904 4.350 0.000 0.000 0.280 224 T C 0.487 175.182 174.700 -0.009 0.000 0.987 224 T CA -0.213 61.884 62.100 -0.006 0.000 0.966 224 T CB 1.490 70.355 68.868 -0.005 0.000 0.933 224 T HN 0.943 nan 8.240 nan 0.000 0.442 225 G N 1.465 110.262 108.800 -0.005 0.000 2.651 225 G HA2 0.617 4.577 3.960 0.000 0.000 0.260 225 G HA3 0.617 4.577 3.960 0.000 0.000 0.260 225 G C -0.622 174.275 174.900 -0.005 0.000 1.216 225 G CA -0.443 44.654 45.100 -0.005 0.000 0.913 225 G HN 0.995 nan 8.290 nan 0.000 0.535 226 A N -0.666 122.152 122.820 -0.004 0.000 2.587 226 A HA 0.916 5.236 4.320 0.000 0.000 0.293 226 A C -0.253 177.334 177.584 0.005 0.000 1.087 226 A CA -0.258 51.779 52.037 -0.001 0.000 0.692 226 A CB 1.731 20.725 19.000 -0.009 0.000 1.291 226 A HN 1.484 nan 8.150 nan 0.000 0.407 227 T N -0.789 113.773 114.554 0.013 0.000 2.912 227 T HA 0.582 4.932 4.350 0.000 0.000 0.299 227 T C -1.401 173.319 174.700 0.033 0.000 1.052 227 T CA -0.639 61.474 62.100 0.021 0.000 0.996 227 T CB 1.784 70.667 68.868 0.024 0.000 1.070 227 T HN 0.552 nan 8.240 nan 0.000 0.465 228 D N 1.724 122.146 120.400 0.037 0.000 2.277 228 D HA 0.273 4.913 4.640 0.000 0.000 0.249 228 D C 1.003 177.347 176.300 0.073 0.000 1.134 228 D CA -0.187 53.846 54.000 0.056 0.000 0.863 228 D CB 1.626 42.454 40.800 0.047 0.000 1.143 228 D HN 0.775 nan 8.370 nan 0.000 0.458 229 T N -0.593 114.029 114.554 0.114 0.000 3.134 229 T HA 0.049 4.399 4.350 0.000 0.000 0.260 229 T C 1.360 176.157 174.700 0.162 0.000 1.027 229 T CA 0.193 62.379 62.100 0.144 0.000 0.913 229 T CB -0.107 68.892 68.868 0.218 0.000 1.046 229 T HN 0.222 nan 8.240 nan 0.000 0.553 230 S N 1.167 116.959 115.700 0.154 0.000 2.470 230 S HA 0.103 4.573 4.470 0.000 0.000 0.222 230 S C 1.146 175.789 174.600 0.073 0.000 1.024 230 S CA 0.123 58.416 58.200 0.155 0.000 0.931 230 S CB -0.639 62.690 63.200 0.214 0.000 0.791 230 S HN 0.699 nan 8.310 nan 0.000 0.513 231 T N -0.224 114.362 114.554 0.053 0.000 2.902 231 T HA 0.718 5.068 4.350 0.000 0.000 0.280 231 T C 0.380 175.086 174.700 0.009 0.000 0.992 231 T CA -0.338 61.779 62.100 0.028 0.000 1.015 231 T CB 1.329 70.213 68.868 0.027 0.000 1.044 231 T HN 0.349 nan 8.240 nan 0.000 0.520 232 G N 0.457 109.258 108.800 0.003 0.000 2.509 232 G HA2 0.579 4.540 3.960 0.000 0.000 0.328 232 G HA3 0.579 4.540 3.960 0.000 0.000 0.328 232 G C -0.083 174.816 174.900 -0.001 0.000 1.194 232 G CA -0.957 44.141 45.100 -0.005 0.000 0.967 232 G HN 0.986 nan 8.290 nan 0.000 0.488 233 T N 0.363 114.916 114.554 -0.002 0.000 2.940 233 T HA 0.212 4.562 4.350 0.000 0.000 0.309 233 T C 0.654 175.353 174.700 -0.001 0.000 1.056 233 T CA -0.526 61.573 62.100 -0.001 0.000 1.137 233 T CB 0.638 69.505 68.868 -0.002 0.000 0.976 233 T HN 0.710 nan 8.240 nan 0.000 0.547 234 L N 1.096 122.319 121.223 -0.001 0.000 3.965 234 L HA -0.146 4.194 4.340 0.000 0.000 0.499 234 L C 0.472 177.341 176.870 -0.001 0.000 1.194 234 L CA 0.781 55.621 54.840 -0.001 0.000 0.707 234 L CB -2.355 39.703 42.059 -0.002 0.000 1.414 234 L HN 0.935 nan 8.230 nan 0.000 0.802 235 D N -0.328 120.072 120.400 -0.000 0.000 2.304 235 D HA 0.149 4.789 4.640 0.000 0.000 0.250 235 D C 1.024 177.323 176.300 -0.003 0.000 1.107 235 D CA -0.158 53.842 54.000 0.000 0.000 0.885 235 D CB 2.135 42.937 40.800 0.004 0.000 1.192 235 D HN 0.101 nan 8.370 nan 0.000 0.436 236 V N 4.244 124.155 119.914 -0.004 0.000 2.719 236 V HA -0.141 3.979 4.120 0.000 0.000 0.252 236 V C 2.250 178.336 176.094 -0.012 0.000 1.065 236 V CA 1.950 64.245 62.300 -0.008 0.000 1.086 236 V CB -0.210 31.607 31.823 -0.009 0.000 0.700 236 V HN 0.733 nan 8.190 nan 0.000 0.467 237 A N 0.256 123.069 122.820 -0.011 0.000 2.032 237 A HA -0.297 4.023 4.320 0.000 0.000 0.221 237 A C 1.825 179.399 177.584 -0.017 0.000 1.165 237 A CA 2.423 54.451 52.037 -0.016 0.000 0.645 237 A CB -0.865 18.131 19.000 -0.007 0.000 0.807 237 A HN 0.736 nan 8.150 nan 0.000 0.453 238 N N -0.538 118.156 118.700 -0.010 0.000 2.331 238 N HA -0.049 4.691 4.740 0.000 0.000 0.180 238 N C 1.396 176.897 175.510 -0.015 0.000 1.019 238 N CA 1.440 54.484 53.050 -0.010 0.000 0.881 238 N CB -0.060 38.424 38.487 -0.004 0.000 0.972 238 N HN 0.393 nan 8.380 nan 0.000 0.435 239 V N -0.431 119.473 119.914 -0.017 0.000 2.374 239 V HA -0.078 4.042 4.120 0.000 0.000 0.241 239 V C 2.425 178.503 176.094 -0.027 0.000 1.034 239 V CA 1.720 64.009 62.300 -0.019 0.000 1.037 239 V CB -1.269 30.544 31.823 -0.016 0.000 0.682 239 V HN 0.389 nan 8.190 nan 0.000 0.463 240 T N -1.730 112.806 114.554 -0.030 0.000 2.881 240 T HA -0.141 4.209 4.350 0.000 0.000 0.270 240 T C 0.694 175.361 174.700 -0.056 0.000 1.068 240 T CA 1.514 63.590 62.100 -0.040 0.000 1.131 240 T CB -0.228 68.617 68.868 -0.038 0.000 0.871 240 T HN 0.445 nan 8.240 nan 0.000 0.479 241 D N 1.876 122.244 120.400 -0.055 0.000 2.469 241 D HA 0.294 4.934 4.640 0.000 0.000 0.251 241 D C -1.793 174.473 176.300 -0.056 0.000 1.173 241 D CA -2.635 51.322 54.000 -0.070 0.000 0.882 241 D CB 2.264 43.016 40.800 -0.079 0.000 1.129 241 D HN -0.025 nan 8.370 nan 0.000 0.549 242 P HA -0.133 nan 4.420 nan 0.000 0.220 242 P C 1.067 178.339 177.300 -0.046 0.000 1.148 242 P CA 0.670 63.742 63.100 -0.048 0.000 0.803 242 P CB 0.295 31.965 31.700 -0.051 0.000 0.782 243 S N -1.279 114.386 115.700 -0.059 0.000 2.453 243 S HA -0.079 4.391 4.470 0.000 0.000 0.231 243 S C 1.877 176.462 174.600 -0.024 0.000 1.005 243 S CA 1.332 59.504 58.200 -0.046 0.000 0.949 243 S CB -1.744 61.417 63.200 -0.065 0.000 0.774 243 S HN 0.103 nan 8.310 nan 0.000 0.510 244 T N 3.420 117.959 114.554 -0.025 0.000 2.622 244 T HA 0.012 4.362 4.350 0.000 0.000 0.266 244 T C 1.681 176.381 174.700 -0.001 0.000 1.047 244 T CA 1.695 63.792 62.100 -0.006 0.000 1.159 244 T CB -0.547 68.317 68.868 -0.007 0.000 0.863 244 T HN 0.331 nan 8.240 nan 0.000 0.422 245 L N 0.479 121.697 121.223 -0.007 0.000 2.156 245 L HA 0.051 4.391 4.340 0.000 0.000 0.208 245 L C 3.043 179.905 176.870 -0.012 0.000 1.095 245 L CA 0.765 55.601 54.840 -0.006 0.000 0.770 245 L CB -0.689 41.366 42.059 -0.006 0.000 0.914 245 L HN 0.259 nan 8.230 nan 0.000 0.439 246 A N 0.503 123.316 122.820 -0.013 0.000 1.883 246 A HA -0.178 4.142 4.320 0.000 0.000 0.217 246 A C 2.172 179.734 177.584 -0.036 0.000 1.186 246 A CA 1.488 53.517 52.037 -0.013 0.000 0.624 246 A CB -0.662 18.335 19.000 -0.005 0.000 0.822 246 A HN 0.377 nan 8.150 nan 0.000 0.444 247 L N -0.880 120.328 121.223 -0.025 0.000 2.395 247 L HA -0.053 4.287 4.340 0.000 0.000 0.218 247 L C 2.367 179.205 176.870 -0.053 0.000 1.130 247 L CA 0.351 55.164 54.840 -0.044 0.000 0.826 247 L CB -0.317 41.749 42.059 0.011 0.000 0.941 247 L HN 0.452 nan 8.230 nan 0.000 0.451 248 L N 0.204 121.409 121.223 -0.030 0.000 2.109 248 L HA -0.053 4.287 4.340 0.000 0.000 0.207 248 L C 2.589 179.427 176.870 -0.053 0.000 1.086 248 L CA 1.898 56.722 54.840 -0.027 0.000 0.760 248 L CB -0.634 41.420 42.059 -0.008 0.000 0.910 248 L HN 0.110 nan 8.230 nan 0.000 0.437 249 A N -0.757 122.027 122.820 -0.060 0.000 1.858 249 A HA -0.205 4.115 4.320 0.000 0.000 0.216 249 A C 2.354 179.857 177.584 -0.133 0.000 1.190 249 A CA 2.517 54.512 52.037 -0.070 0.000 0.617 249 A CB -1.422 17.554 19.000 -0.040 0.000 0.827 249 A HN 0.607 nan 8.150 nan 0.000 0.443 250 T N -2.293 112.117 114.554 -0.240 0.000 2.708 250 T HA -0.021 4.329 4.350 0.000 0.000 0.266 250 T C 1.970 176.498 174.700 -0.288 0.000 1.037 250 T CA 1.648 63.449 62.100 -0.497 0.000 1.146 250 T CB -1.215 67.054 68.868 -0.997 0.000 0.865 250 T HN 0.489 nan 8.240 nan 0.000 0.435 251 G N 1.380 110.062 108.800 -0.197 0.000 2.475 251 G HA2 -0.014 3.946 3.960 0.000 0.000 0.220 251 G HA3 -0.014 3.946 3.960 0.000 0.000 0.220 251 G C 1.865 176.720 174.900 -0.076 0.000 1.125 251 G CA 0.950 45.987 45.100 -0.104 0.000 0.755 251 G HN 0.786 nan 8.290 nan 0.000 0.565 252 A N -0.061 122.710 122.820 -0.082 0.000 1.929 252 A HA 0.186 4.506 4.320 0.000 0.000 0.216 252 A C 2.589 180.118 177.584 -0.091 0.000 1.176 252 A CA 1.535 53.531 52.037 -0.067 0.000 0.628 252 A CB -0.448 18.517 19.000 -0.058 0.000 0.816 252 A HN 0.231 nan 8.150 nan 0.000 0.444 253 V N 0.125 119.955 119.914 -0.140 0.000 2.255 253 V HA -0.361 3.759 4.120 0.000 0.000 0.247 253 V C 2.648 178.662 176.094 -0.134 0.000 1.051 253 V CA 2.404 64.567 62.300 -0.228 0.000 1.018 253 V CB -0.752 30.822 31.823 -0.416 0.000 0.641 253 V HN 0.588 nan 8.190 nan 0.000 0.445 254 M N -0.917 118.645 119.600 -0.062 0.000 2.106 254 M HA -0.249 4.231 4.480 0.000 0.000 0.259 254 M C 2.175 178.463 176.300 -0.021 0.000 1.068 254 M CA 2.126 57.416 55.300 -0.016 0.000 1.100 254 M CB -0.569 32.030 32.600 -0.000 0.000 1.351 254 M HN 0.276 nan 8.290 nan 0.000 0.404 255 I N 0.122 120.674 120.570 -0.030 0.000 2.361 255 I HA -0.290 3.880 4.170 0.000 0.000 0.251 255 I C 1.666 177.771 176.117 -0.020 0.000 1.133 255 I CA 0.999 62.288 61.300 -0.019 0.000 1.413 255 I CB -0.425 37.563 38.000 -0.020 0.000 1.073 255 I HN 0.363 nan 8.210 nan 0.000 0.424 256 N N 1.008 119.688 118.700 -0.034 0.000 2.461 256 N HA 0.015 4.755 4.740 0.000 0.000 0.188 256 N C 0.730 176.229 175.510 -0.018 0.000 1.134 256 N CA 0.464 53.498 53.050 -0.028 0.000 0.878 256 N CB 0.191 38.653 38.487 -0.042 0.000 0.972 256 N HN 0.379 nan 8.380 nan 0.000 0.456 257 R N 0.289 120.780 120.500 -0.015 0.000 2.652 257 R HA 0.307 4.647 4.340 0.000 0.000 0.372 257 R C 0.382 176.686 176.300 0.007 0.000 1.104 257 R CA -0.063 56.039 56.100 0.003 0.000 1.072 257 R CB 0.536 30.842 30.300 0.010 0.000 1.367 257 R HN -0.019 nan 8.270 nan 0.000 0.577 258 A N 0.767 123.590 122.820 0.004 0.000 2.826 258 A HA -0.281 4.039 4.320 0.000 0.000 0.274 258 A C 1.686 179.277 177.584 0.011 0.000 1.443 258 A CA 1.197 53.239 52.037 0.008 0.000 0.833 258 A CB -2.195 16.811 19.000 0.010 0.000 1.023 258 A HN 0.607 nan 8.150 nan 0.000 0.600 259 S N -1.636 114.070 115.700 0.010 0.000 2.335 259 S HA 0.317 4.788 4.470 0.000 0.000 0.216 259 S C 2.450 177.059 174.600 0.016 0.000 1.032 259 S CA 1.725 59.934 58.200 0.015 0.000 1.000 259 S CB -0.607 62.601 63.200 0.012 0.000 0.928 259 S HN 2.564 nan 8.310 nan 0.000 0.434 260 G N 0.086 108.892 108.800 0.011 0.000 2.163 260 G HA2 -0.086 3.874 3.960 0.000 0.000 0.213 260 G HA3 -0.086 3.874 3.960 0.000 0.000 0.213 260 G C -0.115 174.793 174.900 0.013 0.000 0.991 260 G CA 0.002 45.108 45.100 0.011 0.000 0.653 260 G HN 0.800 nan 8.290 nan 0.000 0.518 261 Q N -0.516 119.294 119.800 0.016 0.000 3.454 261 Q HA 0.189 4.529 4.340 0.000 0.000 0.141 261 Q C -1.246 174.773 176.000 0.031 0.000 0.983 261 Q CA 0.021 55.836 55.803 0.020 0.000 1.241 261 Q CB 0.191 28.940 28.738 0.018 0.000 1.727 261 Q HN 0.768 nan 8.270 nan 0.000 0.594 262 N N 0.547 119.269 118.700 0.038 0.000 3.185 262 N HA 0.196 4.936 4.740 0.000 0.000 0.238 262 N C -0.833 174.722 175.510 0.075 0.000 1.451 262 N CA -0.477 52.604 53.050 0.051 0.000 0.888 262 N CB 0.767 39.267 38.487 0.021 0.000 1.413 262 N HN 0.495 nan 8.380 nan 0.000 0.511 263 D N -1.955 118.507 120.400 0.102 0.000 2.328 263 D HA 0.240 4.880 4.640 0.000 0.000 0.221 263 D C 1.192 177.544 176.300 0.086 0.000 1.072 263 D CA 0.645 54.735 54.000 0.151 0.000 0.850 263 D CB -0.232 40.725 40.800 0.263 0.000 0.922 263 D HN 1.019 nan 8.370 nan 0.000 0.516 264 G N -0.486 108.318 108.800 0.006 0.000 2.195 264 G HA2 -0.265 3.696 3.960 0.000 0.000 0.224 264 G HA3 -0.265 3.696 3.960 0.000 0.000 0.224 264 G C 0.488 175.284 174.900 -0.173 0.000 0.990 264 G CA 0.327 45.383 45.100 -0.072 0.000 0.639 264 G HN 0.377 nan 8.290 nan 0.000 0.514 265 L N -0.783 120.337 121.223 -0.173 0.000 2.753 265 L HA 0.578 4.918 4.340 0.000 0.000 0.238 265 L C 0.468 177.221 176.870 -0.195 0.000 1.028 265 L CA 0.656 55.331 54.840 -0.275 0.000 0.966 265 L CB 1.265 42.972 42.059 -0.587 0.000 1.681 265 L HN 0.101 nan 8.230 nan 0.000 0.511 266 V N 0.518 120.344 119.914 -0.147 0.000 2.555 266 V HA 0.560 4.680 4.120 0.000 0.000 0.302 266 V C -0.001 176.102 176.094 0.014 0.000 1.038 266 V CA -0.483 61.783 62.300 -0.056 0.000 0.887 266 V CB 1.563 33.375 31.823 -0.018 0.000 0.991 266 V HN 0.324 nan 8.190 nan 0.000 0.434 267 S N 4.807 120.524 115.700 0.028 0.000 2.672 267 S HA 0.403 4.873 4.470 0.000 0.000 0.276 267 S C 1.086 175.729 174.600 0.072 0.000 1.207 267 S CA -0.486 57.741 58.200 0.045 0.000 1.002 267 S CB 1.450 64.672 63.200 0.037 0.000 0.998 267 S HN 0.708 nan 8.310 nan 0.000 0.542 268 R N -0.060 120.483 120.500 0.071 0.000 2.094 268 R HA -0.138 4.202 4.340 0.000 0.000 0.239 268 R C 2.099 178.454 176.300 0.092 0.000 1.137 268 R CA 2.252 58.402 56.100 0.084 0.000 0.943 268 R CB -1.276 29.059 30.300 0.059 0.000 0.850 268 R HN 0.849 nan 8.270 nan 0.000 0.433 269 c N -0.394 118.251 118.600 0.075 0.000 2.429 269 c HA -0.040 4.530 4.570 0.000 0.000 0.277 269 c C 3.048 177.201 174.090 0.104 0.000 1.262 269 c CA 1.225 57.602 56.329 0.079 0.000 1.733 269 c CB -0.901 41.645 42.510 0.061 0.000 2.010 269 c HN 0.615 nan 8.230 nan 0.000 0.483 270 S N 1.078 116.839 115.700 0.102 0.000 2.423 270 S HA -0.131 4.339 4.470 0.000 0.000 0.231 270 S C 2.080 176.793 174.600 0.189 0.000 1.014 270 S CA 1.748 60.023 58.200 0.125 0.000 0.965 270 S CB -0.341 62.907 63.200 0.080 0.000 0.785 270 S HN 0.794 nan 8.310 nan 0.000 0.495 271 S N 1.024 116.830 115.700 0.177 0.000 2.428 271 S HA 0.118 4.588 4.470 0.000 0.000 0.230 271 S C 0.661 175.463 174.600 0.336 0.000 1.014 271 S CA 0.032 58.367 58.200 0.226 0.000 0.957 271 S CB -0.810 62.501 63.200 0.186 0.000 0.784 271 S HN 0.502 nan 8.310 nan 0.000 0.499 272 L N 1.968 123.345 121.223 0.257 0.000 2.462 272 L HA 0.446 4.786 4.340 0.000 0.000 0.272 272 L C -0.405 176.600 176.870 0.225 0.000 1.166 272 L CA -0.188 54.785 54.840 0.220 0.000 0.880 272 L CB -0.065 42.077 42.059 0.138 0.000 1.142 272 L HN 0.362 nan 8.230 nan 0.000 0.473 273 F N 2.666 122.625 119.950 0.016 0.000 2.622 273 F HA 0.598 5.125 4.527 0.000 0.000 0.318 273 F C 0.506 176.307 175.800 0.001 0.000 1.135 273 F CA 0.344 58.285 58.000 -0.099 0.000 1.015 273 F CB 1.234 40.097 39.000 -0.228 0.000 1.275 273 F HN 0.685 nan 8.300 nan 0.000 0.457 274 G N 4.587 112.992 108.800 -0.658 0.000 2.574 274 G HA2 -0.335 3.625 3.960 0.000 0.000 0.286 274 G HA3 -0.335 3.625 3.960 0.000 0.000 0.286 274 G C -0.417 174.372 174.900 -0.187 0.000 1.212 274 G CA 0.338 45.121 45.100 -0.528 0.000 0.979 274 G HN 0.982 nan 8.290 nan 0.000 0.557 275 Q N 0.066 119.790 119.800 -0.127 0.000 2.361 275 Q HA 0.505 4.846 4.340 0.000 0.000 0.250 275 Q C -0.047 176.079 176.000 0.210 0.000 1.023 275 Q CA -0.591 55.227 55.803 0.024 0.000 0.915 275 Q CB 0.815 29.545 28.738 -0.012 0.000 1.238 275 Q HN 0.540 nan 8.270 nan 0.000 0.451 276 V N 6.882 126.904 119.914 0.181 0.000 2.405 276 V HA -0.020 4.100 4.120 0.000 0.000 0.264 276 V C 1.356 177.604 176.094 0.258 0.000 1.048 276 V CA -0.155 62.292 62.300 0.245 0.000 0.966 276 V CB 0.526 32.453 31.823 0.174 0.000 1.015 276 V HN 0.891 nan 8.190 nan 0.000 0.477 277 I N 2.983 123.773 120.570 0.367 0.000 2.233 277 I HA -0.006 4.164 4.170 0.000 0.000 0.243 277 I C 1.067 177.273 176.117 0.147 0.000 1.093 277 I CA 1.390 62.864 61.300 0.290 0.000 1.380 277 I CB -0.176 38.037 38.000 0.354 0.000 1.067 277 I HN 0.728 nan 8.210 nan 0.000 0.413 278 S N -0.995 114.808 115.700 0.172 0.000 2.608 278 S HA 0.266 4.736 4.470 0.000 0.000 0.285 278 S C 0.122 174.735 174.600 0.022 0.000 1.108 278 S CA -0.098 58.058 58.200 -0.074 0.000 0.858 278 S CB 1.070 63.966 63.200 -0.506 0.000 1.077 278 S HN 0.269 nan 8.310 nan 0.000 0.450 279 T N 0.125 114.644 114.554 -0.057 0.000 3.182 279 T HA 0.273 4.623 4.350 0.000 0.000 0.277 279 T C 0.778 175.393 174.700 -0.142 0.000 1.013 279 T CA 0.107 62.221 62.100 0.024 0.000 0.900 279 T CB 0.075 68.989 68.868 0.076 0.000 1.098 279 T HN 0.347 nan 8.240 nan 0.000 0.543 280 S N 0.555 116.022 115.700 -0.389 0.000 2.593 280 S HA 0.219 4.689 4.470 0.000 0.000 0.217 280 S C -0.137 174.108 174.600 -0.591 0.000 0.966 280 S CA -0.524 57.414 58.200 -0.436 0.000 0.914 280 S CB -0.499 62.459 63.200 -0.404 0.000 0.776 280 S HN 0.577 nan 8.310 nan 0.000 0.523 281 Y N 2.263 122.280 120.300 -0.471 0.000 2.526 281 Y HA 0.100 4.650 4.550 0.000 0.000 0.330 281 Y C 0.831 176.348 175.900 -0.639 0.000 1.156 281 Y CA -0.632 56.996 58.100 -0.787 0.000 1.419 281 Y CB -0.267 37.364 38.460 -1.382 0.000 1.250 281 Y HN 0.216 nan 8.280 nan 0.000 0.540 282 H N 2.442 121.379 119.070 -0.222 0.000 3.195 282 H HA 0.061 4.617 4.556 0.000 0.000 0.241 282 H C -1.035 174.400 175.328 0.179 0.000 1.823 282 H CA -0.090 55.950 56.048 -0.013 0.000 1.466 282 H CB -0.511 29.258 29.762 0.012 0.000 1.819 282 H HN 0.394 nan 8.280 nan 0.000 0.575 283 W N 1.570 122.971 121.300 0.168 0.000 2.819 283 W HA 0.208 4.868 4.660 0.000 0.000 0.337 283 W C -0.025 176.561 176.519 0.110 0.000 1.077 283 W CA -1.389 56.034 57.345 0.131 0.000 1.226 283 W CB 0.786 30.325 29.460 0.131 0.000 1.419 283 W HN 0.388 nan 8.180 nan 0.000 0.502 284 N N -0.466 118.417 118.700 0.305 0.000 2.491 284 N HA 0.138 4.878 4.740 0.000 0.000 0.279 284 N C 0.786 176.423 175.510 0.212 0.000 1.236 284 N CA -0.285 52.893 53.050 0.212 0.000 0.982 284 N CB 0.259 38.823 38.487 0.129 0.000 1.194 284 N HN 0.429 nan 8.380 nan 0.000 0.582 285 H N -1.005 118.116 119.070 0.085 0.000 2.457 285 H HA 0.105 4.661 4.556 0.000 0.000 0.297 285 H C 1.099 176.465 175.328 0.064 0.000 1.092 285 H CA 1.678 57.786 56.048 0.100 0.000 1.309 285 H CB 0.041 29.851 29.762 0.080 0.000 1.382 285 H HN 0.493 nan 8.280 nan 0.000 0.535 286 L N -0.920 120.269 121.223 -0.055 0.000 2.463 286 L HA 0.004 4.344 4.340 0.000 0.000 0.219 286 L C 1.584 178.237 176.870 -0.361 0.000 1.088 286 L CA 0.333 55.010 54.840 -0.272 0.000 0.849 286 L CB -0.021 41.907 42.059 -0.218 0.000 1.012 286 L HN 0.161 nan 8.230 nan 0.000 0.468 287 D N 1.011 121.243 120.400 -0.280 0.000 2.182 287 D HA -0.199 4.441 4.640 0.000 0.000 0.201 287 D C 1.868 177.689 176.300 -0.798 0.000 0.986 287 D CA 1.120 54.849 54.000 -0.452 0.000 0.847 287 D CB 0.072 40.672 40.800 -0.332 0.000 0.942 287 D HN 0.387 nan 8.370 nan 0.000 0.467 288 E N 0.078 119.887 120.200 -0.651 0.000 2.130 288 E HA -0.163 4.187 4.350 0.000 0.000 0.196 288 E C 1.567 177.788 176.600 -0.632 0.000 0.998 288 E CA 0.828 56.849 56.400 -0.631 0.000 0.806 288 E CB -0.102 29.476 29.700 -0.204 0.000 0.738 288 E HN 0.498 nan 8.360 nan 0.000 0.459 289 I N -1.901 118.214 120.570 -0.759 0.000 3.856 289 I HA 0.290 4.460 4.170 0.000 0.000 0.333 289 I C 0.004 175.843 176.117 -0.462 0.000 1.525 289 I CA -0.588 60.263 61.300 -0.749 0.000 1.173 289 I CB 0.046 37.247 38.000 -1.332 0.000 1.175 289 I HN -0.134 nan 8.210 nan 0.000 0.424 290 N N 2.078 120.530 118.700 -0.414 0.000 2.725 290 N HA -0.254 4.486 4.740 0.000 0.000 0.251 290 N C -0.301 175.044 175.510 -0.275 0.000 1.031 290 N CA 0.876 53.764 53.050 -0.269 0.000 0.720 290 N CB -0.758 37.683 38.487 -0.077 0.000 0.930 290 N HN 0.749 nan 8.380 nan 0.000 0.543 291 Q N 0.579 120.157 119.800 -0.369 0.000 2.348 291 Q HA 0.786 5.126 4.340 0.000 0.000 0.271 291 Q C -0.231 175.565 176.000 -0.340 0.000 1.067 291 Q CA -0.619 54.945 55.803 -0.399 0.000 0.839 291 Q CB 0.958 29.410 28.738 -0.477 0.000 1.354 291 Q HN 0.264 nan 8.270 nan 0.000 0.447 292 L N 4.532 125.517 121.223 -0.397 0.000 2.411 292 L HA -0.187 4.153 4.340 0.000 0.000 0.718 292 L C -0.750 175.859 176.870 -0.436 0.000 1.181 292 L CA -0.082 54.542 54.840 -0.360 0.000 1.407 292 L CB -1.067 40.848 42.059 -0.240 0.000 2.162 292 L HN 0.926 nan 8.230 nan 0.000 0.965 293 L N 0.567 121.331 121.223 -0.766 0.000 3.762 293 L HA -0.302 4.038 4.340 0.000 0.000 0.460 293 L C 1.458 177.905 176.870 -0.705 0.000 1.255 293 L CA 1.050 55.169 54.840 -1.201 0.000 0.783 293 L CB -1.993 39.721 42.059 -0.574 0.000 1.600 293 L HN 1.033 nan 8.230 nan 0.000 0.862 294 G N -1.509 106.959 108.800 -0.552 0.000 2.184 294 G HA2 -0.291 3.669 3.960 0.000 0.000 0.264 294 G HA3 -0.291 3.669 3.960 0.000 0.000 0.264 294 G C 0.247 175.068 174.900 -0.132 0.000 0.975 294 G CA 0.128 45.128 45.100 -0.167 0.000 0.642 294 G HN 0.399 nan 8.290 nan 0.000 0.536 295 V N 0.610 120.425 119.914 -0.166 0.000 2.555 295 V HA 0.639 4.759 4.120 0.000 0.000 0.286 295 V C 0.786 176.828 176.094 -0.087 0.000 1.044 295 V CA 0.121 62.359 62.300 -0.103 0.000 1.026 295 V CB 1.123 32.885 31.823 -0.103 0.000 0.981 295 V HN 0.475 nan 8.190 nan 0.000 0.480 296 R N 2.290 122.766 120.500 -0.039 0.000 2.837 296 R HA 0.665 5.005 4.340 0.000 0.000 0.271 296 R C 0.348 176.666 176.300 0.030 0.000 0.993 296 R CA -0.360 55.740 56.100 0.000 0.000 0.931 296 R CB 1.679 31.999 30.300 0.034 0.000 1.206 296 R HN 0.871 nan 8.270 nan 0.000 0.474 297 G N -0.114 108.723 108.800 0.062 0.000 2.684 297 G HA2 0.302 4.262 3.960 0.000 0.000 0.255 297 G HA3 0.302 4.262 3.960 0.000 0.000 0.255 297 G C 0.740 175.674 174.900 0.056 0.000 1.219 297 G CA 0.067 45.201 45.100 0.056 0.000 0.901 297 G HN 0.649 nan 8.290 nan 0.000 0.548 298 A N -0.047 122.792 122.820 0.031 0.000 2.019 298 A HA -0.071 4.249 4.320 0.000 0.000 0.219 298 A C 1.882 179.469 177.584 0.006 0.000 1.164 298 A CA 1.559 53.604 52.037 0.014 0.000 0.644 298 A CB -0.160 18.839 19.000 -0.002 0.000 0.805 298 A HN 0.536 nan 8.150 nan 0.000 0.449 299 N N -0.506 118.192 118.700 -0.004 0.000 2.205 299 N HA 0.263 5.003 4.740 0.000 0.000 0.201 299 N C 0.245 175.772 175.510 0.027 0.000 1.128 299 N CA 0.637 53.639 53.050 -0.080 0.000 0.867 299 N CB 0.190 38.530 38.487 -0.245 0.000 0.996 299 N HN 0.396 nan 8.380 nan 0.000 0.503 300 A N 1.009 123.929 122.820 0.167 0.000 2.401 300 A HA 0.335 4.655 4.320 0.000 0.000 0.259 300 A C 0.275 178.076 177.584 0.361 0.000 1.103 300 A CA -0.246 52.010 52.037 0.365 0.000 0.789 300 A CB 0.545 19.814 19.000 0.447 0.000 1.035 300 A HN 0.052 nan 8.150 nan 0.000 0.491 301 E N 0.665 121.142 120.200 0.461 0.000 2.371 301 E HA 0.276 4.626 4.350 0.000 0.000 0.257 301 E C -0.456 176.462 176.600 0.531 0.000 1.134 301 E CA -0.209 56.418 56.400 0.379 0.000 0.919 301 E CB 0.496 30.325 29.700 0.216 0.000 1.025 301 E HN 0.614 nan 8.360 nan 0.000 0.438 302 D N 1.200 121.788 120.400 0.314 0.000 2.338 302 D HA 0.095 4.735 4.640 0.000 0.000 0.255 302 D C -1.911 174.509 176.300 0.201 0.000 1.237 302 D CA -2.015 52.106 54.000 0.202 0.000 0.883 302 D CB 0.942 41.810 40.800 0.113 0.000 1.087 302 D HN 0.058 nan 8.370 nan 0.000 0.485 303 P HA -0.178 nan 4.420 nan 0.000 0.216 303 P C 1.440 178.719 177.300 -0.035 0.000 1.153 303 P CA 0.570 63.512 63.100 -0.263 0.000 0.858 303 P CB 0.315 31.709 31.700 -0.510 0.000 0.789 304 V N -0.301 119.616 119.914 0.004 0.000 2.515 304 V HA -0.196 3.924 4.120 0.000 0.000 0.250 304 V C 2.398 178.524 176.094 0.053 0.000 1.058 304 V CA 2.060 64.389 62.300 0.047 0.000 1.064 304 V CB -1.624 30.225 31.823 0.045 0.000 0.675 304 V HN 0.099 nan 8.190 nan 0.000 0.461 305 A N -0.203 122.645 122.820 0.047 0.000 1.898 305 A HA -0.126 4.194 4.320 0.000 0.000 0.216 305 A C 2.397 180.006 177.584 0.041 0.000 1.181 305 A CA 1.837 53.894 52.037 0.033 0.000 0.620 305 A CB -0.631 18.390 19.000 0.036 0.000 0.819 305 A HN 0.299 nan 8.150 nan 0.000 0.442 306 V N 0.493 120.432 119.914 0.040 0.000 2.255 306 V HA -0.317 3.803 4.120 0.000 0.000 0.247 306 V C 2.454 178.517 176.094 -0.052 0.000 1.051 306 V CA 2.297 64.559 62.300 -0.063 0.000 1.018 306 V CB -0.705 31.059 31.823 -0.099 0.000 0.641 306 V HN 0.586 nan 8.190 nan 0.000 0.445 307 I N -0.688 119.953 120.570 0.118 0.000 2.226 307 I HA -0.259 3.911 4.170 0.000 0.000 0.245 307 I C 2.756 178.993 176.117 0.200 0.000 1.100 307 I CA 1.696 63.169 61.300 0.289 0.000 1.374 307 I CB -0.471 37.726 38.000 0.327 0.000 1.057 307 I HN 0.233 nan 8.210 nan 0.000 0.413 308 R N 0.555 121.130 120.500 0.125 0.000 2.075 308 R HA -0.144 4.196 4.340 0.000 0.000 0.232 308 R C 2.285 178.670 176.300 0.142 0.000 1.126 308 R CA 1.975 58.143 56.100 0.113 0.000 0.963 308 R CB -0.246 30.082 30.300 0.048 0.000 0.858 308 R HN 0.270 nan 8.270 nan 0.000 0.435 309 T N -0.043 114.594 114.554 0.139 0.000 2.759 309 T HA -0.187 4.163 4.350 0.000 0.000 0.269 309 T C 1.587 176.288 174.700 0.001 0.000 1.042 309 T CA 1.345 63.516 62.100 0.118 0.000 1.140 309 T CB -0.392 68.524 68.868 0.080 0.000 0.864 309 T HN 0.432 nan 8.240 nan 0.000 0.455 310 H N 0.363 119.406 119.070 -0.045 0.000 2.395 310 H HA 0.018 4.574 4.556 0.000 0.000 0.299 310 H C 2.169 177.464 175.328 -0.055 0.000 1.070 310 H CA 1.115 57.132 56.048 -0.052 0.000 1.356 310 H CB -0.030 29.778 29.762 0.075 0.000 1.401 310 H HN 0.170 nan 8.280 nan 0.000 0.524 311 V N 1.601 121.450 119.914 -0.108 0.000 2.515 311 V HA -0.224 3.897 4.120 0.000 0.000 0.250 311 V C 2.315 178.261 176.094 -0.247 0.000 1.058 311 V CA 1.874 64.088 62.300 -0.144 0.000 1.064 311 V CB -0.673 31.138 31.823 -0.020 0.000 0.675 311 V HN 0.480 nan 8.190 nan 0.000 0.461 312 N N 0.811 119.305 118.700 -0.343 0.000 2.166 312 N HA -0.232 4.508 4.740 0.000 0.000 0.186 312 N C 1.990 177.300 175.510 -0.335 0.000 1.019 312 N CA 1.704 54.447 53.050 -0.511 0.000 0.856 312 N CB -0.308 37.570 38.487 -1.015 0.000 0.993 312 N HN 0.415 nan 8.380 nan 0.000 0.426 313 R N 0.295 120.612 120.500 -0.304 0.000 2.096 313 R HA -0.120 4.220 4.340 0.000 0.000 0.240 313 R C 2.029 178.198 176.300 -0.220 0.000 1.139 313 R CA 1.578 57.531 56.100 -0.246 0.000 0.952 313 R CB -0.450 29.659 30.300 -0.317 0.000 0.854 313 R HN 0.319 nan 8.270 nan 0.000 0.436 314 L N 0.955 121.985 121.223 -0.323 0.000 2.012 314 L HA -0.211 4.129 4.340 0.000 0.000 0.210 314 L C 2.869 179.688 176.870 -0.085 0.000 1.073 314 L CA 1.882 56.625 54.840 -0.160 0.000 0.748 314 L CB -0.655 41.309 42.059 -0.158 0.000 0.891 314 L HN 0.315 nan 8.230 nan 0.000 0.431 315 K N 0.777 121.099 120.400 -0.132 0.000 2.044 315 K HA -0.215 4.105 4.320 0.000 0.000 0.210 315 K C 2.108 178.657 176.600 -0.086 0.000 1.049 315 K CA 1.567 57.786 56.287 -0.113 0.000 0.927 315 K CB -0.156 32.248 32.500 -0.160 0.000 0.713 315 K HN 0.278 nan 8.250 nan 0.000 0.443 316 L N 0.644 121.811 121.223 -0.093 0.000 2.141 316 L HA -0.159 4.181 4.340 0.000 0.000 0.209 316 L C 2.350 179.214 176.870 -0.010 0.000 1.094 316 L CA 0.796 55.605 54.840 -0.050 0.000 0.763 316 L CB -0.387 41.642 42.059 -0.050 0.000 0.908 316 L HN 0.270 nan 8.230 nan 0.000 0.437 317 Q N 0.045 119.853 119.800 0.013 0.000 2.435 317 Q HA 0.023 4.363 4.340 0.000 0.000 0.207 317 Q C 1.546 177.578 176.000 0.054 0.000 0.956 317 Q CA 0.952 56.792 55.803 0.061 0.000 0.917 317 Q CB 0.256 29.071 28.738 0.129 0.000 0.997 317 Q HN 0.612 nan 8.270 nan 0.000 0.497 318 G N 0.144 108.957 108.800 0.022 0.000 2.134 318 G HA2 -0.225 3.735 3.960 0.000 0.000 0.209 318 G HA3 -0.225 3.735 3.960 0.000 0.000 0.209 318 G C 0.281 175.189 174.900 0.013 0.000 0.993 318 G CA 0.238 45.342 45.100 0.007 0.000 0.669 318 G HN 0.273 nan 8.290 nan 0.000 0.519 319 V N 0.000 119.945 119.914 0.052 0.000 2.409 319 V HA 0.000 4.120 4.120 0.000 0.000 0.244 319 V CA 0.000 62.391 62.300 0.152 0.000 1.235 319 V CB 0.000 31.994 31.823 0.285 0.000 1.184 319 V HN 0.000 nan 8.190 nan 0.000 0.556