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 2foa_1_A DATA FIRST_RESID 16 DATA SEQUENCE VVGGTEAQRN SWPSQISLQY RSGSSWAHTc GGTLIRQNWV MTAAHcVDRE DATA SEQUENCE LTFRVVVGEH NLNQNNGTEQ YVGVQKIVVH PYWNTDDVAA GYDIALLRLA DATA SEQUENCE QSVTLNSYVQ LGVLPRAGTI LANNSPcYIT GWGLTRTNGQ LAQTLQQAYL DATA SEQUENCE PTVDYAIcSS SSYWGSTVKN SMVcAGGDGV RSGcQGDSGG PLHcLVNGQY DATA SEQUENCE AVHGVTSFVS RLGcNVTRKP TVFTRVSAYI SWINNVIASN 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 16 V HA 0.000 nan 4.120 nan 0.000 0.244 16 V C 0.000 176.115 176.094 0.035 0.000 1.182 16 V CA 0.000 62.317 62.300 0.028 0.000 1.235 16 V CB 0.000 31.825 31.823 0.003 0.000 1.184 17 V N 3.291 123.229 119.914 0.040 0.000 2.509 17 V HA 0.715 4.835 4.120 -0.000 0.000 0.284 17 V C 1.309 177.427 176.094 0.040 0.000 1.047 17 V CA 0.929 63.253 62.300 0.039 0.000 0.952 17 V CB 1.171 33.018 31.823 0.039 0.000 0.988 17 V HN 1.643 nan 8.190 nan 0.000 0.469 18 G N 3.500 112.324 108.800 0.040 0.000 2.176 18 G HA2 -0.139 3.821 3.960 -0.000 0.000 0.252 18 G HA3 -0.139 3.821 3.960 -0.000 0.000 0.252 18 G C 0.433 175.366 174.900 0.055 0.000 1.024 18 G CA 0.158 45.285 45.100 0.045 0.000 0.755 18 G HN 1.309 nan 8.290 nan 0.000 0.507 19 G N -1.903 106.928 108.800 0.052 0.000 2.642 19 G HA2 0.819 4.778 3.960 -0.000 0.000 0.291 19 G HA3 0.819 4.778 3.960 -0.000 0.000 0.291 19 G C -0.223 174.715 174.900 0.063 0.000 1.345 19 G CA 0.423 45.562 45.100 0.064 0.000 1.043 19 G HN 0.970 nan 8.290 nan 0.000 0.528 20 T N -1.391 113.207 114.554 0.073 0.000 2.896 20 T HA 0.403 4.753 4.350 -0.000 0.000 0.297 20 T C -0.826 173.912 174.700 0.064 0.000 1.108 20 T CA -0.525 61.616 62.100 0.068 0.000 1.004 20 T CB 1.708 70.625 68.868 0.081 0.000 1.159 20 T HN 0.537 nan 8.240 nan 0.000 0.499 21 E N 1.647 121.884 120.200 0.060 0.000 2.415 21 E HA 0.462 4.811 4.350 -0.000 0.000 0.263 21 E C -0.100 176.564 176.600 0.108 0.000 0.995 21 E CA -0.450 55.993 56.400 0.071 0.000 0.915 21 E CB 0.603 30.355 29.700 0.086 0.000 0.951 21 E HN 0.709 nan 8.360 nan 0.000 0.449 22 A N 4.355 127.260 122.820 0.143 0.000 2.322 22 A HA 0.104 4.424 4.320 -0.000 0.000 0.269 22 A C 0.033 177.703 177.584 0.143 0.000 1.094 22 A CA -0.419 51.723 52.037 0.176 0.000 0.807 22 A CB 0.737 19.912 19.000 0.291 0.000 1.047 22 A HN 0.814 nan 8.150 nan 0.000 0.487 23 Q N 0.802 120.604 119.800 0.003 0.000 2.330 23 Q HA 0.144 4.484 4.340 -0.000 0.000 0.279 23 Q C 0.528 176.434 176.000 -0.156 0.000 1.024 23 Q CA -0.223 55.529 55.803 -0.086 0.000 0.900 23 Q CB 0.429 29.081 28.738 -0.144 0.000 1.221 23 Q HN 0.724 nan 8.270 nan 0.000 0.396 24 R N 3.506 123.779 120.500 -0.379 0.000 2.538 24 R HA -0.102 4.237 4.340 -0.000 0.000 0.282 24 R C -0.496 175.661 176.300 -0.238 0.000 1.009 24 R CA 1.052 56.756 56.100 -0.661 0.000 1.063 24 R CB -0.257 29.534 30.300 -0.849 0.000 0.945 24 R HN 0.952 nan 8.270 nan 0.000 0.414 25 N N 0.692 119.346 118.700 -0.077 0.000 2.741 25 N HA -0.255 4.485 4.740 -0.000 0.000 0.250 25 N C 0.001 175.481 175.510 -0.049 0.000 1.115 25 N CA 0.953 54.019 53.050 0.027 0.000 0.724 25 N CB -0.834 37.708 38.487 0.091 0.000 1.090 25 N HN 0.863 nan 8.380 nan 0.000 0.558 26 S N -2.117 113.489 115.700 -0.157 0.000 2.528 26 S HA 0.038 4.508 4.470 -0.000 0.000 0.219 26 S C 0.137 174.346 174.600 -0.653 0.000 0.985 26 S CA -0.101 57.844 58.200 -0.424 0.000 0.914 26 S CB -0.095 62.765 63.200 -0.567 0.000 0.776 26 S HN 0.474 nan 8.310 nan 0.000 0.526 27 W N 2.525 123.746 121.300 -0.131 0.000 1.950 27 W HA 0.438 5.097 4.660 -0.000 0.000 0.289 27 W C -2.141 174.359 176.519 -0.032 0.000 0.883 27 W CA -2.012 55.229 57.345 -0.174 0.000 2.031 27 W CB 1.057 30.371 29.460 -0.243 0.000 2.266 27 W HN 0.070 nan 8.180 nan 0.000 0.400 28 P HA -0.212 nan 4.420 nan 0.000 0.226 28 P C 1.336 178.735 177.300 0.165 0.000 1.146 28 P CA 1.743 64.926 63.100 0.139 0.000 0.773 28 P CB 0.200 31.945 31.700 0.074 0.000 0.772 29 S N -2.271 113.551 115.700 0.203 0.000 2.548 29 S HA 0.031 4.501 4.470 -0.000 0.000 0.215 29 S C 1.060 175.788 174.600 0.213 0.000 0.976 29 S CA -0.380 57.937 58.200 0.195 0.000 0.908 29 S CB -0.629 62.694 63.200 0.207 0.000 0.781 29 S HN 0.062 nan 8.310 nan 0.000 0.519 30 Q N 2.015 121.967 119.800 0.253 0.000 2.297 30 Q HA 0.495 4.835 4.340 -0.000 0.000 0.267 30 Q C -0.427 175.750 176.000 0.295 0.000 1.006 30 Q CA -0.268 55.683 55.803 0.247 0.000 0.896 30 Q CB 0.332 29.188 28.738 0.198 0.000 1.186 30 Q HN 0.624 nan 8.270 nan 0.000 0.392 31 I N -0.127 120.621 120.570 0.296 0.000 2.957 31 I HA 0.695 4.865 4.170 -0.000 0.000 0.310 31 I C -0.735 175.609 176.117 0.378 0.000 1.063 31 I CA -0.789 60.679 61.300 0.280 0.000 1.033 31 I CB 2.441 40.529 38.000 0.147 0.000 1.230 31 I HN 0.441 nan 8.210 nan 0.000 0.447 32 S N 3.621 119.443 115.700 0.203 0.000 2.456 32 S HA 0.688 5.157 4.470 -0.000 0.000 0.316 32 S C -0.949 173.698 174.600 0.080 0.000 1.089 32 S CA -0.564 57.725 58.200 0.149 0.000 1.101 32 S CB 0.682 63.735 63.200 -0.244 0.000 0.995 32 S HN 0.732 nan 8.310 nan 0.000 0.468 33 L N 5.934 127.189 121.223 0.053 0.000 2.264 33 L HA 0.559 4.899 4.340 -0.000 0.000 0.289 33 L C -0.515 176.400 176.870 0.076 0.000 1.044 33 L CA 0.390 55.252 54.840 0.035 0.000 0.807 33 L CB 1.041 43.080 42.059 -0.033 0.000 1.192 33 L HN 0.763 nan 8.230 nan 0.000 0.425 34 Q N 4.350 124.281 119.800 0.218 0.000 2.433 34 Q HA 0.524 4.863 4.340 -0.000 0.000 0.279 34 Q C -1.660 174.689 176.000 0.581 0.000 1.105 34 Q CA -0.794 55.199 55.803 0.316 0.000 0.815 34 Q CB 2.485 31.359 28.738 0.226 0.000 1.403 34 Q HN 0.642 nan 8.270 nan 0.000 0.435 35 Y N -2.034 118.491 120.300 0.375 0.000 2.562 35 Y HA 0.650 5.200 4.550 -0.001 0.000 0.343 35 Y C -0.851 175.013 175.900 -0.060 0.000 1.025 35 Y CA -1.477 56.709 58.100 0.144 0.000 1.082 35 Y CB 1.266 39.650 38.460 -0.127 0.000 1.264 35 Y HN 0.542 nan 8.280 nan 0.000 0.478 36 R N 1.874 122.084 120.500 -0.484 0.000 2.308 36 R HA 0.546 4.886 4.340 -0.000 0.000 0.305 36 R C -1.029 174.987 176.300 -0.474 0.000 1.053 36 R CA -0.160 55.339 56.100 -1.002 0.000 0.957 36 R CB 0.613 30.147 30.300 -1.277 0.000 1.022 36 R HN 0.937 nan 8.270 nan 0.000 0.461 37 S N 3.165 118.577 115.700 -0.479 0.000 2.653 37 S HA 0.540 5.010 4.470 -0.000 0.000 0.272 37 S C 0.517 174.978 174.600 -0.231 0.000 1.221 37 S CA -0.135 57.932 58.200 -0.221 0.000 1.149 37 S CB 1.413 64.531 63.200 -0.138 0.000 1.029 37 S HN 1.087 nan 8.310 nan 0.000 0.481 38 G N 3.428 112.110 108.800 -0.198 0.000 2.559 38 G HA2 -0.339 3.621 3.960 -0.000 0.000 0.282 38 G HA3 -0.339 3.621 3.960 -0.000 0.000 0.282 38 G C 0.785 175.555 174.900 -0.216 0.000 1.177 38 G CA 0.591 45.593 45.100 -0.165 0.000 0.960 38 G HN 2.029 nan 8.290 nan 0.000 0.540 39 S N -0.005 115.583 115.700 -0.186 0.000 2.593 39 S HA 0.627 5.097 4.470 -0.000 0.000 0.236 39 S C 0.579 175.058 174.600 -0.201 0.000 0.991 39 S CA 1.021 59.115 58.200 -0.178 0.000 0.963 39 S CB 0.151 63.292 63.200 -0.097 0.000 0.865 39 S HN 2.089 nan 8.310 nan 0.000 0.488 40 S N -0.404 115.128 115.700 -0.280 0.000 2.709 40 S HA 0.832 5.302 4.470 -0.000 0.000 0.302 40 S C -1.379 172.953 174.600 -0.446 0.000 1.127 40 S CA -1.001 57.065 58.200 -0.224 0.000 0.905 40 S CB 0.461 63.596 63.200 -0.109 0.000 1.151 40 S HN 0.459 nan 8.310 nan 0.000 0.510 41 W N -0.125 121.077 121.300 -0.163 0.000 2.706 41 W HA 0.773 5.433 4.660 -0.000 0.000 0.346 41 W C -0.187 176.173 176.519 -0.265 0.000 1.071 41 W CA -0.553 56.659 57.345 -0.222 0.000 1.206 41 W CB 2.081 31.457 29.460 -0.139 0.000 1.413 41 W HN 1.002 nan 8.180 nan 0.000 0.542 42 A N 1.346 124.040 122.820 -0.211 0.000 2.398 42 A HA 0.463 4.783 4.320 -0.000 0.000 0.301 42 A C -1.620 175.933 177.584 -0.051 0.000 1.041 42 A CA -0.826 51.079 52.037 -0.220 0.000 0.711 42 A CB 0.652 19.383 19.000 -0.450 0.000 1.240 42 A HN 0.763 nan 8.150 nan 0.000 0.420 43 H N 1.057 120.136 119.070 0.015 0.000 2.848 43 H HA 0.423 4.978 4.556 -0.001 0.000 0.341 43 H C 0.902 176.363 175.328 0.221 0.000 1.060 43 H CA 1.737 57.836 56.048 0.084 0.000 1.444 43 H CB 1.221 30.979 29.762 -0.006 0.000 1.446 43 H HN 0.586 nan 8.280 nan 0.000 0.583 44 T N 2.748 117.132 114.554 -0.284 0.000 3.010 44 T HA 0.251 4.600 4.350 -0.000 0.000 0.252 44 T C -0.393 174.183 174.700 -0.207 0.000 0.963 44 T CA 0.504 62.590 62.100 -0.023 0.000 0.952 44 T CB 0.143 69.166 68.868 0.258 0.000 1.182 44 T HN 0.614 nan 8.240 nan 0.000 0.495 45 c N 0.006 118.337 118.600 -0.448 0.000 3.318 45 c HA 0.819 5.389 4.570 -0.000 0.000 0.322 45 c C 0.734 174.810 174.090 -0.023 0.000 1.398 45 c CA -0.929 55.300 56.329 -0.167 0.000 1.339 45 c CB 1.241 43.679 42.510 -0.121 0.000 1.668 45 c HN 0.564 nan 8.230 nan 0.000 0.462 46 G N -0.433 108.455 108.800 0.146 0.000 2.613 46 G HA2 0.822 4.782 3.960 -0.000 0.000 0.303 46 G HA3 0.822 4.782 3.960 -0.000 0.000 0.303 46 G C -0.351 174.616 174.900 0.111 0.000 1.312 46 G CA 0.144 45.395 45.100 0.251 0.000 1.036 46 G HN 1.459 nan 8.290 nan 0.000 0.513 47 G N -2.296 106.581 108.800 0.127 0.000 2.506 47 G HA2 0.533 4.493 3.960 -0.000 0.000 0.292 47 G HA3 0.533 4.493 3.960 -0.000 0.000 0.292 47 G C -1.413 173.542 174.900 0.092 0.000 1.425 47 G CA -0.377 44.764 45.100 0.068 0.000 0.788 47 G HN 0.720 nan 8.290 nan 0.000 0.490 48 T N 0.616 115.214 114.554 0.073 0.000 2.841 48 T HA 0.464 4.814 4.350 -0.000 0.000 0.285 48 T C -0.687 174.072 174.700 0.098 0.000 0.991 48 T CA -0.380 61.775 62.100 0.092 0.000 0.966 48 T CB 1.703 70.610 68.868 0.066 0.000 0.962 48 T HN 0.583 nan 8.240 nan 0.000 0.438 49 L N 5.562 126.852 121.223 0.112 0.000 2.369 49 L HA 0.415 4.754 4.340 -0.000 0.000 0.279 49 L C 0.904 177.837 176.870 0.106 0.000 1.108 49 L CA 0.156 55.060 54.840 0.107 0.000 0.852 49 L CB -0.153 41.966 42.059 0.101 0.000 1.169 49 L HN 0.777 nan 8.230 nan 0.000 0.452 50 I N 0.888 121.526 120.570 0.114 0.000 4.035 50 I HA 0.404 4.574 4.170 -0.000 0.000 0.321 50 I C 0.434 176.607 176.117 0.093 0.000 1.289 50 I CA -0.121 61.233 61.300 0.089 0.000 1.236 50 I CB -0.010 38.025 38.000 0.059 0.000 1.076 50 I HN 0.402 nan 8.210 nan 0.000 0.418 51 R N 0.964 121.552 120.500 0.147 0.000 2.764 51 R HA 0.350 4.690 4.340 -0.000 0.000 0.270 51 R C 0.094 176.478 176.300 0.140 0.000 1.014 51 R CA -0.584 55.611 56.100 0.159 0.000 0.904 51 R CB 1.158 31.622 30.300 0.273 0.000 1.236 51 R HN 0.051 nan 8.270 nan 0.000 0.466 52 Q N 0.501 120.363 119.800 0.103 0.000 2.297 52 Q HA -0.161 4.179 4.340 -0.000 0.000 0.208 52 Q C 0.535 176.557 176.000 0.036 0.000 0.981 52 Q CA 1.983 57.822 55.803 0.060 0.000 0.876 52 Q CB 0.041 28.804 28.738 0.041 0.000 0.921 52 Q HN 0.574 nan 8.270 nan 0.000 0.446 53 N N -2.615 116.112 118.700 0.045 0.000 2.299 53 N HA 0.136 4.876 4.740 -0.000 0.000 0.246 53 N C -1.123 174.231 175.510 -0.261 0.000 1.254 53 N CA -0.438 52.547 53.050 -0.108 0.000 0.879 53 N CB 0.521 38.902 38.487 -0.176 0.000 1.214 53 N HN -0.003 nan 8.380 nan 0.000 0.510 54 W N 0.915 122.207 121.300 -0.014 0.000 2.998 54 W HA 0.591 5.251 4.660 -0.001 0.000 0.335 54 W C -1.023 175.488 176.519 -0.014 0.000 1.110 54 W CA -0.716 56.615 57.345 -0.022 0.000 1.230 54 W CB 1.902 31.340 29.460 -0.037 0.000 1.405 54 W HN -0.303 nan 8.180 nan 0.000 0.493 55 V N 4.446 124.505 119.914 0.241 0.000 2.680 55 V HA 0.486 4.605 4.120 -0.000 0.000 0.309 55 V C -0.351 175.825 176.094 0.136 0.000 1.052 55 V CA -1.177 61.208 62.300 0.142 0.000 0.908 55 V CB 1.950 33.813 31.823 0.067 0.000 1.001 55 V HN 0.600 nan 8.190 nan 0.000 0.431 56 M N 4.013 123.667 119.600 0.091 0.000 2.268 56 M HA 0.665 5.144 4.480 -0.000 0.000 0.344 56 M C -0.467 175.841 176.300 0.014 0.000 1.106 56 M CA 0.360 55.697 55.300 0.062 0.000 1.010 56 M CB 1.581 34.213 32.600 0.053 0.000 1.649 56 M HN 0.838 nan 8.290 nan 0.000 0.443 57 T N 2.588 117.124 114.554 -0.030 0.000 2.647 57 T HA 0.805 5.155 4.350 -0.000 0.000 0.295 57 T C -1.553 173.042 174.700 -0.174 0.000 1.126 57 T CA -0.392 61.650 62.100 -0.096 0.000 1.040 57 T CB 1.375 70.166 68.868 -0.128 0.000 1.472 57 T HN 0.822 nan 8.240 nan 0.000 0.500 58 A N 0.436 123.091 122.820 -0.274 0.000 2.327 58 A HA 0.733 5.053 4.320 -0.000 0.000 0.283 58 A C 1.465 178.734 177.584 -0.524 0.000 1.127 58 A CA 0.255 52.049 52.037 -0.405 0.000 0.810 58 A CB 0.332 19.023 19.000 -0.515 0.000 1.066 58 A HN 1.179 nan 8.150 nan 0.000 0.492 59 A N 1.055 123.469 122.820 -0.678 0.000 1.933 59 A HA -0.156 4.164 4.320 -0.000 0.000 0.218 59 A C 1.765 178.916 177.584 -0.722 0.000 1.175 59 A CA 1.772 53.300 52.037 -0.848 0.000 0.628 59 A CB -1.006 17.084 19.000 -1.517 0.000 0.814 59 A HN 1.088 nan 8.150 nan 0.000 0.444 60 H N -1.988 116.686 119.070 -0.661 0.000 2.561 60 H HA -0.034 4.522 4.556 -0.000 0.000 0.278 60 H C 1.676 176.973 175.328 -0.052 0.000 1.014 60 H CA 1.243 57.220 56.048 -0.119 0.000 1.211 60 H CB -0.638 29.182 29.762 0.097 0.000 1.365 60 H HN 0.424 nan 8.280 nan 0.000 0.594 61 c N 1.315 119.630 118.600 -0.475 0.000 2.485 61 c HA 0.033 4.602 4.570 -0.000 0.000 0.277 61 c C 2.211 176.180 174.090 -0.202 0.000 1.376 61 c CA 0.629 56.768 56.329 -0.316 0.000 1.759 61 c CB -0.369 41.902 42.510 -0.398 0.000 1.970 61 c HN 0.650 nan 8.230 nan 0.000 0.509 62 V N -3.014 116.764 119.914 -0.226 0.000 2.940 62 V HA 0.314 4.434 4.120 -0.000 0.000 0.366 62 V C 0.706 176.845 176.094 0.074 0.000 1.353 62 V CA 0.339 62.535 62.300 -0.172 0.000 1.232 62 V CB -0.550 31.062 31.823 -0.352 0.000 1.278 62 V HN 0.180 nan 8.190 nan 0.000 0.546 63 D N 1.612 122.094 120.400 0.135 0.000 2.123 63 D HA 0.024 4.664 4.640 -0.000 0.000 0.200 63 D C 1.277 177.689 176.300 0.187 0.000 0.976 63 D CA 0.897 55.024 54.000 0.212 0.000 0.831 63 D CB 0.234 41.203 40.800 0.282 0.000 0.974 63 D HN 0.503 nan 8.370 nan 0.000 0.469 64 R N 1.126 121.734 120.500 0.180 0.000 2.582 64 R HA 0.183 4.522 4.340 -0.000 0.000 0.271 64 R C 0.170 176.553 176.300 0.139 0.000 1.078 64 R CA -0.016 56.155 56.100 0.119 0.000 1.127 64 R CB 0.643 30.968 30.300 0.041 0.000 1.038 64 R HN 0.053 nan 8.270 nan 0.000 0.500 65 E N 3.451 123.686 120.200 0.058 0.000 1.932 65 E HA 0.140 4.490 4.350 -0.000 0.000 0.259 65 E C -0.468 176.085 176.600 -0.077 0.000 1.099 65 E CA -0.021 56.402 56.400 0.038 0.000 0.970 65 E CB 0.302 30.023 29.700 0.036 0.000 1.143 65 E HN 0.244 nan 8.360 nan 0.000 0.441 66 L N 0.428 121.509 121.223 -0.237 0.000 2.271 66 L HA 0.473 4.812 4.340 -0.000 0.000 0.265 66 L C 0.404 176.939 176.870 -0.558 0.000 1.013 66 L CA -1.082 53.489 54.840 -0.448 0.000 0.820 66 L CB 1.795 43.455 42.059 -0.665 0.000 1.352 66 L HN 0.083 nan 8.230 nan 0.000 0.443 67 T N 1.052 115.369 114.554 -0.395 0.000 2.743 67 T HA 0.512 4.862 4.350 -0.000 0.000 0.293 67 T C -0.683 173.932 174.700 -0.141 0.000 0.945 67 T CA -0.011 61.981 62.100 -0.180 0.000 1.030 67 T CB -0.045 68.775 68.868 -0.081 0.000 0.912 67 T HN 0.085 nan 8.240 nan 0.000 0.483 68 F N 2.753 122.861 119.950 0.262 0.000 2.507 68 F HA 0.701 5.228 4.527 -0.001 0.000 0.327 68 F C 0.730 176.683 175.800 0.255 0.000 1.068 68 F CA -1.222 56.956 58.000 0.297 0.000 0.965 68 F CB 1.526 40.623 39.000 0.161 0.000 1.192 68 F HN 0.439 nan 8.300 nan 0.000 0.476 69 R N 0.163 120.891 120.500 0.380 0.000 2.740 69 R HA 0.878 5.218 4.340 -0.000 0.000 0.273 69 R C -2.495 173.825 176.300 0.034 0.000 0.998 69 R CA -0.882 55.243 56.100 0.043 0.000 0.900 69 R CB 1.744 31.780 30.300 -0.439 0.000 1.223 69 R HN 0.443 nan 8.270 nan 0.000 0.466 70 V N 2.223 122.127 119.914 -0.016 0.000 2.513 70 V HA 0.487 4.607 4.120 -0.000 0.000 0.299 70 V C -0.675 175.375 176.094 -0.073 0.000 1.035 70 V CA -0.746 61.543 62.300 -0.019 0.000 0.889 70 V CB 2.032 33.850 31.823 -0.009 0.000 0.988 70 V HN 0.593 nan 8.190 nan 0.000 0.440 71 V N 5.391 125.247 119.914 -0.096 0.000 2.378 71 V HA 0.537 4.656 4.120 -0.000 0.000 0.288 71 V C -0.135 175.876 176.094 -0.138 0.000 1.016 71 V CA -0.617 61.547 62.300 -0.227 0.000 0.840 71 V CB 1.682 33.330 31.823 -0.292 0.000 0.994 71 V HN 0.730 nan 8.190 nan 0.000 0.431 72 V N 1.609 121.437 119.914 -0.144 0.000 2.850 72 V HA 0.996 5.116 4.120 -0.000 0.000 0.315 72 V C 1.025 177.103 176.094 -0.027 0.000 1.064 72 V CA 0.110 62.396 62.300 -0.023 0.000 0.979 72 V CB 1.144 32.970 31.823 0.005 0.000 1.039 72 V HN 1.526 nan 8.190 nan 0.000 0.452 73 G N 1.100 109.949 108.800 0.081 0.000 2.179 73 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.257 73 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.257 73 G C 0.017 174.957 174.900 0.066 0.000 1.010 73 G CA 0.688 45.850 45.100 0.103 0.000 0.736 73 G HN 1.381 nan 8.290 nan 0.000 0.513 74 E N -0.973 119.299 120.200 0.121 0.000 2.349 74 E HA 0.650 5.000 4.350 -0.000 0.000 0.265 74 E C 0.823 177.681 176.600 0.431 0.000 1.064 74 E CA -0.387 56.096 56.400 0.137 0.000 0.886 74 E CB 0.783 30.448 29.700 -0.059 0.000 1.036 74 E HN 0.419 nan 8.360 nan 0.000 0.413 75 H N 1.964 121.187 119.070 0.255 0.000 1.855 75 H HA 0.312 4.868 4.556 -0.000 0.000 0.178 75 H C -0.649 174.909 175.328 0.383 0.000 0.923 75 H CA 0.006 56.257 56.048 0.339 0.000 0.993 75 H CB 0.343 30.190 29.762 0.142 0.000 1.078 75 H HN 0.403 nan 8.280 nan 0.000 0.349 76 N N 1.634 120.401 118.700 0.111 0.000 2.469 76 N HA 0.110 4.850 4.740 -0.000 0.000 0.253 76 N C 0.653 176.140 175.510 -0.038 0.000 0.970 76 N CA -0.057 53.003 53.050 0.018 0.000 0.940 76 N CB 1.101 39.619 38.487 0.050 0.000 1.128 76 N HN 0.426 nan 8.380 nan 0.000 0.503 77 L N 2.970 124.110 121.223 -0.137 0.000 2.191 77 L HA -0.118 4.222 4.340 -0.000 0.000 0.212 77 L C 0.692 177.508 176.870 -0.090 0.000 1.103 77 L CA 1.078 55.784 54.840 -0.223 0.000 0.769 77 L CB -0.110 41.747 42.059 -0.337 0.000 0.908 77 L HN 0.486 nan 8.230 nan 0.000 0.438 78 N N -0.891 117.785 118.700 -0.041 0.000 2.236 78 N HA 0.022 4.762 4.740 -0.000 0.000 0.196 78 N C -0.073 175.439 175.510 0.003 0.000 1.114 78 N CA -0.073 52.969 53.050 -0.013 0.000 0.859 78 N CB 0.467 38.952 38.487 -0.004 0.000 0.982 78 N HN 0.461 nan 8.380 nan 0.000 0.493 79 Q N -0.949 118.857 119.800 0.010 0.000 2.456 79 Q HA 0.354 4.694 4.340 -0.000 0.000 0.284 79 Q C -1.503 174.515 176.000 0.030 0.000 1.061 79 Q CA -1.079 54.736 55.803 0.021 0.000 0.799 79 Q CB 0.907 29.660 28.738 0.025 0.000 1.445 79 Q HN -0.109 nan 8.270 nan 0.000 0.411 80 N N 0.821 119.539 118.700 0.029 0.000 2.431 80 N HA 0.088 4.828 4.740 -0.000 0.000 0.265 80 N C -0.637 174.884 175.510 0.018 0.000 1.184 80 N CA 0.298 53.367 53.050 0.032 0.000 0.943 80 N CB 0.529 39.032 38.487 0.028 0.000 1.080 80 N HN 0.690 nan 8.380 nan 0.000 0.477 81 N N 2.342 121.046 118.700 0.006 0.000 2.373 81 N HA 0.168 4.908 4.740 -0.000 0.000 0.181 81 N C 0.699 176.159 175.510 -0.084 0.000 1.082 81 N CA 0.451 53.487 53.050 -0.024 0.000 0.885 81 N CB 0.425 38.906 38.487 -0.009 0.000 0.977 81 N HN 0.717 nan 8.380 nan 0.000 0.462 82 G N 0.519 109.282 108.800 -0.062 0.000 2.160 82 G HA2 -0.289 3.670 3.960 -0.000 0.000 0.251 82 G HA3 -0.289 3.670 3.960 -0.000 0.000 0.251 82 G C 0.709 175.520 174.900 -0.148 0.000 1.008 82 G CA 1.053 46.111 45.100 -0.069 0.000 0.724 82 G HN 0.476 nan 8.290 nan 0.000 0.514 83 T N -3.387 111.041 114.554 -0.210 0.000 3.130 83 T HA 0.436 4.786 4.350 -0.000 0.000 0.288 83 T C 0.361 174.996 174.700 -0.109 0.000 0.936 83 T CA 0.556 62.456 62.100 -0.333 0.000 0.897 83 T CB 0.823 69.177 68.868 -0.856 0.000 1.178 83 T HN 0.339 nan 8.240 nan 0.000 0.543 84 E N 1.841 121.970 120.200 -0.118 0.000 2.373 84 E HA 0.554 4.903 4.350 -0.000 0.000 0.263 84 E C -0.329 176.128 176.600 -0.238 0.000 1.073 84 E CA -0.124 56.140 56.400 -0.228 0.000 0.894 84 E CB 0.609 30.083 29.700 -0.377 0.000 1.008 84 E HN 0.410 nan 8.360 nan 0.000 0.420 85 Q N 1.413 120.990 119.800 -0.372 0.000 2.285 85 Q HA 0.345 4.684 4.340 -0.000 0.000 0.269 85 Q C -1.436 174.317 176.000 -0.412 0.000 1.030 85 Q CA -0.617 55.044 55.803 -0.236 0.000 0.788 85 Q CB 1.563 30.249 28.738 -0.086 0.000 1.266 85 Q HN 0.516 nan 8.270 nan 0.000 0.438 86 Y N 0.697 120.949 120.300 -0.081 0.000 2.341 86 Y HA 0.630 5.179 4.550 -0.001 0.000 0.337 86 Y C -0.202 175.626 175.900 -0.119 0.000 1.014 86 Y CA -0.871 57.146 58.100 -0.137 0.000 1.111 86 Y CB 1.802 40.142 38.460 -0.200 0.000 1.194 86 Y HN 0.341 nan 8.280 nan 0.000 0.462 87 V N 2.589 122.501 119.914 -0.003 0.000 2.888 87 V HA 0.845 4.965 4.120 -0.000 0.000 0.309 87 V C -0.081 175.994 176.094 -0.032 0.000 1.114 87 V CA -0.535 61.754 62.300 -0.020 0.000 0.940 87 V CB 1.961 33.767 31.823 -0.029 0.000 1.021 87 V HN 0.892 nan 8.190 nan 0.000 0.426 88 G N 3.348 112.137 108.800 -0.017 0.000 2.562 88 G HA2 0.519 4.478 3.960 -0.000 0.000 0.275 88 G HA3 0.519 4.478 3.960 -0.000 0.000 0.275 88 G C -0.806 174.102 174.900 0.012 0.000 1.196 88 G CA -0.414 44.695 45.100 0.014 0.000 0.908 88 G HN 0.898 nan 8.290 nan 0.000 0.524 89 V N 0.623 120.572 119.914 0.058 0.000 2.347 89 V HA 0.213 4.333 4.120 -0.000 0.000 0.280 89 V C 1.020 177.125 176.094 0.018 0.000 1.021 89 V CA -0.258 62.061 62.300 0.031 0.000 0.847 89 V CB 1.156 33.039 31.823 0.100 0.000 0.990 89 V HN 0.989 nan 8.190 nan 0.000 0.444 90 Q N 4.102 123.870 119.800 -0.054 0.000 2.204 90 Q HA 0.142 4.482 4.340 -0.000 0.000 0.198 90 Q C 0.765 176.737 176.000 -0.047 0.000 0.946 90 Q CA 0.994 56.764 55.803 -0.056 0.000 0.859 90 Q CB 0.503 29.177 28.738 -0.106 0.000 0.946 90 Q HN 0.662 nan 8.270 nan 0.000 0.474 91 K N 0.113 120.463 120.400 -0.084 0.000 2.523 91 K HA 0.449 4.769 4.320 -0.000 0.000 0.257 91 K C -1.749 174.845 176.600 -0.010 0.000 0.932 91 K CA -0.520 55.744 56.287 -0.038 0.000 0.812 91 K CB 1.613 34.079 32.500 -0.057 0.000 1.326 91 K HN 0.046 nan 8.250 nan 0.000 0.433 92 I N 3.767 124.367 120.570 0.050 0.000 2.410 92 I HA 0.282 4.452 4.170 -0.000 0.000 0.286 92 I C -0.882 175.305 176.117 0.115 0.000 1.009 92 I CA -1.111 60.231 61.300 0.070 0.000 1.111 92 I CB 1.991 40.027 38.000 0.059 0.000 1.262 92 I HN 0.201 nan 8.210 nan 0.000 0.443 93 V N 7.409 127.424 119.914 0.168 0.000 2.293 93 V HA 0.313 4.433 4.120 -0.000 0.000 0.275 93 V C 0.177 176.435 176.094 0.273 0.000 1.021 93 V CA -0.640 61.786 62.300 0.210 0.000 0.815 93 V CB 1.497 33.448 31.823 0.214 0.000 1.025 93 V HN 0.391 nan 8.190 nan 0.000 0.448 94 V N 3.464 123.507 119.914 0.215 0.000 2.644 94 V HA 0.271 4.391 4.120 -0.000 0.000 0.295 94 V C 0.330 176.544 176.094 0.199 0.000 1.053 94 V CA -0.716 61.687 62.300 0.171 0.000 0.987 94 V CB 1.332 33.230 31.823 0.123 0.000 1.006 94 V HN 0.924 nan 8.190 nan 0.000 0.472 95 H N 6.200 125.220 119.070 -0.083 0.000 3.034 95 H HA 0.078 4.633 4.556 -0.000 0.000 0.324 95 H C -1.759 173.494 175.328 -0.125 0.000 1.015 95 H CA -0.672 55.138 56.048 -0.396 0.000 1.429 95 H CB 1.086 30.458 29.762 -0.650 0.000 1.429 95 H HN 0.383 nan 8.280 nan 0.000 0.585 96 P HA -0.204 nan 4.420 nan 0.000 0.218 96 P C 0.173 177.409 177.300 -0.107 0.000 1.146 96 P CA 1.359 64.264 63.100 -0.324 0.000 0.813 96 P CB 0.130 31.503 31.700 -0.545 0.000 0.778 97 Y N -3.405 116.845 120.300 -0.083 0.000 2.457 97 Y HA 0.121 4.671 4.550 -0.000 0.000 0.263 97 Y C 0.981 176.844 175.900 -0.061 0.000 1.164 97 Y CA -1.550 56.402 58.100 -0.247 0.000 1.274 97 Y CB -1.123 36.782 38.460 -0.925 0.000 1.097 97 Y HN 0.098 nan 8.280 nan 0.000 0.523 98 W N 2.977 124.351 121.300 0.123 0.000 2.264 98 W HA 0.033 4.693 4.660 -0.000 0.000 0.331 98 W C -0.600 175.977 176.519 0.096 0.000 1.364 98 W CA 0.375 57.804 57.345 0.140 0.000 1.253 98 W CB 0.322 29.845 29.460 0.105 0.000 1.215 98 W HN 0.139 nan 8.180 nan 0.000 0.561 99 N N 4.371 122.586 118.700 -0.808 0.000 2.569 99 N HA 0.000 4.740 4.740 -0.000 0.000 0.254 99 N C 0.841 175.561 175.510 -1.316 0.000 1.004 99 N CA -0.151 52.416 53.050 -0.803 0.000 0.904 99 N CB 1.351 39.609 38.487 -0.381 0.000 1.165 99 N HN 0.455 nan 8.380 nan 0.000 0.513 100 T N 1.673 115.526 114.554 -1.168 0.000 2.822 100 T HA -0.129 4.221 4.350 -0.000 0.000 0.270 100 T C 0.679 175.148 174.700 -0.384 0.000 1.064 100 T CA 1.452 63.149 62.100 -0.672 0.000 1.131 100 T CB -0.081 68.718 68.868 -0.114 0.000 0.858 100 T HN 0.556 nan 8.240 nan 0.000 0.483 101 D N 0.460 120.654 120.400 -0.342 0.000 2.340 101 D HA 0.086 4.726 4.640 -0.000 0.000 0.220 101 D C 0.266 176.434 176.300 -0.221 0.000 1.039 101 D CA 0.362 54.233 54.000 -0.214 0.000 0.866 101 D CB 0.196 40.903 40.800 -0.156 0.000 0.913 101 D HN 0.366 nan 8.370 nan 0.000 0.523 102 D N 0.781 120.996 120.400 -0.307 0.000 2.621 102 D HA 0.001 4.641 4.640 -0.000 0.000 0.274 102 D C 0.926 177.076 176.300 -0.250 0.000 1.215 102 D CA -0.361 53.498 54.000 -0.236 0.000 0.810 102 D CB 0.797 41.492 40.800 -0.176 0.000 1.248 102 D HN -0.250 nan 8.370 nan 0.000 0.517 103 V N 2.385 122.165 119.914 -0.224 0.000 2.594 103 V HA -0.132 3.988 4.120 -0.000 0.000 0.253 103 V C 2.020 178.054 176.094 -0.100 0.000 1.069 103 V CA 2.452 64.718 62.300 -0.057 0.000 1.082 103 V CB -0.171 31.598 31.823 -0.089 0.000 0.680 103 V HN 0.505 nan 8.190 nan 0.000 0.469 104 A N -0.535 122.128 122.820 -0.260 0.000 2.168 104 A HA 0.200 4.519 4.320 -0.000 0.000 0.215 104 A C 2.230 179.787 177.584 -0.045 0.000 1.152 104 A CA 1.379 53.290 52.037 -0.210 0.000 0.716 104 A CB -0.557 18.303 19.000 -0.233 0.000 0.794 104 A HN 0.803 nan 8.150 nan 0.000 0.465 105 A N -1.343 121.465 122.820 -0.021 0.000 2.169 105 A HA 0.455 4.774 4.320 -0.000 0.000 0.212 105 A C 1.582 179.180 177.584 0.023 0.000 1.153 105 A CA 1.372 53.426 52.037 0.029 0.000 0.756 105 A CB -0.845 18.190 19.000 0.058 0.000 0.813 105 A HN 2.004 nan 8.150 nan 0.000 0.471 106 G N -2.081 106.762 108.800 0.071 0.000 2.545 106 G HA2 -0.088 3.871 3.960 -0.000 0.000 0.216 106 G HA3 -0.088 3.871 3.960 -0.000 0.000 0.216 106 G C 0.163 175.163 174.900 0.167 0.000 1.314 106 G CA -0.031 45.064 45.100 -0.009 0.000 0.906 106 G HN 1.111 nan 8.290 nan 0.000 0.563 107 Y N -1.492 118.894 120.300 0.144 0.000 4.490 107 Y HA -0.158 4.391 4.550 -0.001 0.000 0.233 107 Y C 0.926 176.782 175.900 -0.073 0.000 1.101 107 Y CA 1.065 59.137 58.100 -0.046 0.000 2.010 107 Y CB -1.829 36.710 38.460 0.132 0.000 1.622 107 Y HN 0.773 nan 8.280 nan 0.000 0.675 108 D N 1.676 122.064 120.400 -0.021 0.000 2.551 108 D HA 0.455 5.094 4.640 -0.000 0.000 0.223 108 D C -0.032 176.006 176.300 -0.436 0.000 1.144 108 D CA 0.411 54.195 54.000 -0.360 0.000 1.025 108 D CB -0.382 40.345 40.800 -0.123 0.000 1.085 108 D HN 0.469 nan 8.370 nan 0.000 0.506 109 I N 0.697 120.974 120.570 -0.489 0.000 2.841 109 I HA 0.652 4.822 4.170 -0.000 0.000 0.298 109 I C -1.936 174.047 176.117 -0.224 0.000 1.304 109 I CA -0.598 60.474 61.300 -0.379 0.000 1.019 109 I CB 1.785 39.479 38.000 -0.510 0.000 1.282 109 I HN 0.223 nan 8.210 nan 0.000 0.432 110 A N 7.107 129.889 122.820 -0.065 0.000 2.594 110 A HA 0.803 5.122 4.320 -0.000 0.000 0.295 110 A C -2.101 175.574 177.584 0.152 0.000 1.071 110 A CA -0.554 51.535 52.037 0.086 0.000 0.685 110 A CB 1.760 20.717 19.000 -0.073 0.000 1.285 110 A HN 0.612 nan 8.150 nan 0.000 0.405 111 L N 1.666 123.028 121.223 0.232 0.000 2.341 111 L HA 0.587 4.927 4.340 -0.000 0.000 0.278 111 L C -1.004 176.038 176.870 0.286 0.000 1.005 111 L CA -0.518 54.466 54.840 0.241 0.000 0.818 111 L CB 1.634 43.775 42.059 0.136 0.000 1.259 111 L HN 0.592 nan 8.230 nan 0.000 0.418 112 L N 3.646 125.013 121.223 0.239 0.000 2.305 112 L HA 0.547 4.887 4.340 -0.000 0.000 0.284 112 L C -0.092 176.696 176.870 -0.137 0.000 1.013 112 L CA -0.519 54.353 54.840 0.055 0.000 0.819 112 L CB 1.819 43.865 42.059 -0.023 0.000 1.227 112 L HN 0.582 nan 8.230 nan 0.000 0.417 113 R N 3.932 124.146 120.500 -0.477 0.000 2.221 113 R HA 0.516 4.856 4.340 -0.000 0.000 0.327 113 R C -0.757 175.252 176.300 -0.485 0.000 1.033 113 R CA -0.553 54.942 56.100 -1.009 0.000 0.887 113 R CB 0.687 30.262 30.300 -1.208 0.000 1.057 113 R HN 0.601 nan 8.270 nan 0.000 0.455 114 L N 3.848 124.825 121.223 -0.410 0.000 2.417 114 L HA 0.221 4.560 4.340 -0.000 0.000 0.268 114 L C 1.556 178.311 176.870 -0.190 0.000 1.158 114 L CA -0.287 54.424 54.840 -0.214 0.000 0.819 114 L CB 1.138 43.109 42.059 -0.148 0.000 1.112 114 L HN 0.816 nan 8.230 nan 0.000 0.458 115 A N 2.326 125.079 122.820 -0.111 0.000 2.019 115 A HA -0.057 4.263 4.320 -0.000 0.000 0.219 115 A C 0.747 178.287 177.584 -0.074 0.000 1.164 115 A CA 1.171 53.159 52.037 -0.082 0.000 0.644 115 A CB -0.114 18.862 19.000 -0.040 0.000 0.805 115 A HN 0.842 nan 8.150 nan 0.000 0.449 116 Q N -1.395 118.362 119.800 -0.071 0.000 2.416 116 Q HA 0.478 4.818 4.340 -0.000 0.000 0.281 116 Q C -1.219 174.748 176.000 -0.055 0.000 1.067 116 Q CA -0.659 55.112 55.803 -0.053 0.000 0.809 116 Q CB 1.945 30.665 28.738 -0.030 0.000 1.418 116 Q HN 0.135 nan 8.270 nan 0.000 0.411 117 S N 1.192 116.868 115.700 -0.040 0.000 2.528 117 S HA 0.305 4.775 4.470 -0.000 0.000 0.277 117 S C 0.209 174.801 174.600 -0.014 0.000 1.297 117 S CA -0.716 57.468 58.200 -0.027 0.000 1.052 117 S CB 0.503 63.696 63.200 -0.012 0.000 0.917 117 S HN 0.419 nan 8.310 nan 0.000 0.492 118 V N 2.248 122.157 119.914 -0.009 0.000 2.953 118 V HA 0.509 4.629 4.120 -0.000 0.000 0.304 118 V C 0.349 176.446 176.094 0.004 0.000 1.073 118 V CA -0.602 61.696 62.300 -0.003 0.000 1.064 118 V CB 0.615 32.438 31.823 0.000 0.000 1.047 118 V HN 0.693 nan 8.190 nan 0.000 0.478 119 T N 4.954 119.511 114.554 0.005 0.000 2.771 119 T HA 0.528 4.877 4.350 -0.000 0.000 0.291 119 T C -0.041 174.659 174.700 -0.000 0.000 0.954 119 T CA -0.215 61.887 62.100 0.002 0.000 1.045 119 T CB 0.515 69.385 68.868 0.002 0.000 0.917 119 T HN 0.582 nan 8.240 nan 0.000 0.484 120 L N 4.896 126.114 121.223 -0.007 0.000 2.349 120 L HA 0.465 4.805 4.340 -0.000 0.000 0.275 120 L C 0.585 177.423 176.870 -0.052 0.000 1.115 120 L CA -0.442 54.389 54.840 -0.016 0.000 0.820 120 L CB 0.321 42.376 42.059 -0.008 0.000 1.135 120 L HN 0.813 nan 8.230 nan 0.000 0.445 121 N N -0.576 118.071 118.700 -0.088 0.000 3.575 121 N HA 0.154 4.893 4.740 -0.000 0.000 0.343 121 N C 0.129 175.485 175.510 -0.256 0.000 1.574 121 N CA -0.518 52.421 53.050 -0.185 0.000 0.832 121 N CB 0.229 38.562 38.487 -0.257 0.000 2.151 121 N HN 0.167 nan 8.380 nan 0.000 0.552 122 S N -1.246 114.169 115.700 -0.475 0.000 2.400 122 S HA -0.083 4.387 4.470 -0.000 0.000 0.232 122 S C 0.682 175.109 174.600 -0.289 0.000 1.025 122 S CA 1.457 59.388 58.200 -0.449 0.000 0.993 122 S CB -0.662 62.177 63.200 -0.601 0.000 0.808 122 S HN 0.575 nan 8.310 nan 0.000 0.478 123 Y N -0.119 120.173 120.300 -0.013 0.000 2.449 123 Y HA 0.499 5.048 4.550 -0.000 0.000 0.254 123 Y C 0.186 176.096 175.900 0.016 0.000 1.140 123 Y CA -0.789 57.309 58.100 -0.003 0.000 1.272 123 Y CB 0.032 38.491 38.460 -0.001 0.000 1.114 123 Y HN -0.069 nan 8.280 nan 0.000 0.525 124 V N 2.423 122.387 119.914 0.084 0.000 2.447 124 V HA 0.444 4.563 4.120 -0.000 0.000 0.292 124 V C -0.694 175.423 176.094 0.038 0.000 1.021 124 V CA -0.785 61.561 62.300 0.076 0.000 0.850 124 V CB 1.523 33.386 31.823 0.067 0.000 1.005 124 V HN 0.029 nan 8.190 nan 0.000 0.426 125 Q N 3.153 122.987 119.800 0.058 0.000 2.495 125 Q HA 0.642 4.981 4.340 -0.000 0.000 0.287 125 Q C -0.966 175.077 176.000 0.072 0.000 1.078 125 Q CA -0.791 55.041 55.803 0.048 0.000 0.793 125 Q CB 3.263 32.023 28.738 0.036 0.000 1.459 125 Q HN 0.598 nan 8.270 nan 0.000 0.422 126 L N 0.582 121.844 121.223 0.065 0.000 2.371 126 L HA 0.483 4.823 4.340 -0.000 0.000 0.272 126 L C 0.964 177.890 176.870 0.094 0.000 1.124 126 L CA -0.561 54.325 54.840 0.077 0.000 0.816 126 L CB 0.629 42.725 42.059 0.061 0.000 1.129 126 L HN 0.641 nan 8.230 nan 0.000 0.448 127 G N 1.803 110.668 108.800 0.109 0.000 2.444 127 G HA2 0.420 4.379 3.960 -0.000 0.000 0.268 127 G HA3 0.420 4.379 3.960 -0.000 0.000 0.268 127 G C -0.418 174.543 174.900 0.102 0.000 1.203 127 G CA -0.410 44.770 45.100 0.133 0.000 0.835 127 G HN 0.324 nan 8.290 nan 0.000 0.543 128 V N 2.975 122.960 119.914 0.118 0.000 2.432 128 V HA 0.270 4.389 4.120 -0.000 0.000 0.275 128 V C 0.481 176.606 176.094 0.052 0.000 1.043 128 V CA -0.314 62.036 62.300 0.082 0.000 0.925 128 V CB 0.875 32.758 31.823 0.100 0.000 0.985 128 V HN 0.473 nan 8.190 nan 0.000 0.466 129 L N 6.824 128.053 121.223 0.009 0.000 2.343 129 L HA 0.523 4.863 4.340 -0.000 0.000 0.275 129 L C -2.126 174.694 176.870 -0.084 0.000 1.056 129 L CA -1.765 53.050 54.840 -0.043 0.000 0.804 129 L CB 1.461 43.502 42.059 -0.029 0.000 1.203 129 L HN 0.446 nan 8.230 nan 0.000 0.440 130 P HA 0.244 nan 4.420 nan 0.000 0.274 130 P C -0.837 176.406 177.300 -0.095 0.000 1.246 130 P CA -0.596 62.376 63.100 -0.213 0.000 0.795 130 P CB 0.515 31.899 31.700 -0.527 0.000 1.006 131 R N 0.524 120.997 120.500 -0.046 0.000 2.594 131 R HA 0.473 4.813 4.340 -0.000 0.000 0.272 131 R C 0.237 176.523 176.300 -0.023 0.000 1.074 131 R CA -0.516 55.570 56.100 -0.022 0.000 1.105 131 R CB 0.269 30.567 30.300 -0.005 0.000 1.008 131 R HN 0.546 nan 8.270 nan 0.000 0.472 132 A N 1.292 124.102 122.820 -0.016 0.000 2.565 132 A HA 0.298 4.617 4.320 -0.000 0.000 0.237 132 A C 1.367 178.941 177.584 -0.017 0.000 1.053 132 A CA 0.850 52.878 52.037 -0.015 0.000 0.755 132 A CB -0.477 18.518 19.000 -0.009 0.000 0.980 132 A HN 0.951 nan 8.150 nan 0.000 0.506 133 G N 1.821 110.606 108.800 -0.026 0.000 2.212 133 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.266 133 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.266 133 G C 0.529 175.424 174.900 -0.009 0.000 0.978 133 G CA 0.678 45.762 45.100 -0.027 0.000 0.632 133 G HN 1.338 nan 8.290 nan 0.000 0.537 134 T N 2.379 116.939 114.554 0.010 0.000 2.871 134 T HA 0.436 4.785 4.350 -0.000 0.000 0.296 134 T C 0.440 175.181 174.700 0.068 0.000 0.998 134 T CA 0.430 62.559 62.100 0.049 0.000 1.162 134 T CB 0.959 69.882 68.868 0.092 0.000 0.947 134 T HN 0.248 nan 8.240 nan 0.000 0.536 135 I N 4.158 124.755 120.570 0.045 0.000 2.433 135 I HA 0.377 4.547 4.170 -0.000 0.000 0.292 135 I C 0.190 176.315 176.117 0.013 0.000 1.001 135 I CA -0.879 60.438 61.300 0.028 0.000 1.119 135 I CB 1.592 39.594 38.000 0.003 0.000 1.289 135 I HN 0.494 nan 8.210 nan 0.000 0.438 136 L N 4.476 125.689 121.223 -0.017 0.000 2.375 136 L HA 0.565 4.905 4.340 -0.000 0.000 0.271 136 L C 0.840 177.682 176.870 -0.046 0.000 1.107 136 L CA -0.570 54.229 54.840 -0.068 0.000 0.806 136 L CB 1.266 43.229 42.059 -0.160 0.000 1.146 136 L HN 0.688 nan 8.230 nan 0.000 0.447 137 A N 2.344 125.138 122.820 -0.044 0.000 2.366 137 A HA 0.131 4.450 4.320 -0.000 0.000 0.249 137 A C 0.093 177.653 177.584 -0.039 0.000 1.084 137 A CA -0.317 51.701 52.037 -0.031 0.000 0.794 137 A CB 0.038 19.023 19.000 -0.024 0.000 1.034 137 A HN 0.801 nan 8.150 nan 0.000 0.491 138 N N 0.344 119.024 118.700 -0.033 0.000 2.345 138 N HA -0.058 4.681 4.740 -0.000 0.000 0.243 138 N C 0.501 175.987 175.510 -0.040 0.000 1.246 138 N CA 1.464 54.490 53.050 -0.041 0.000 0.863 138 N CB -0.051 38.412 38.487 -0.040 0.000 1.096 138 N HN 0.788 nan 8.380 nan 0.000 0.446 139 N N 0.234 118.904 118.700 -0.050 0.000 2.735 139 N HA -0.223 4.516 4.740 -0.000 0.000 0.248 139 N C -1.389 174.096 175.510 -0.042 0.000 1.083 139 N CA 0.919 53.941 53.050 -0.047 0.000 0.703 139 N CB -1.145 37.333 38.487 -0.015 0.000 1.005 139 N HN 0.429 nan 8.380 nan 0.000 0.550 140 S N 0.973 116.632 115.700 -0.068 0.000 2.565 140 S HA 0.337 4.807 4.470 -0.000 0.000 0.276 140 S C -2.257 172.309 174.600 -0.058 0.000 1.326 140 S CA -0.777 57.388 58.200 -0.058 0.000 1.045 140 S CB 1.155 64.295 63.200 -0.099 0.000 0.918 140 S HN 0.226 nan 8.310 nan 0.000 0.505 141 P HA 0.282 nan 4.420 nan 0.000 0.276 141 P C -0.966 176.411 177.300 0.129 0.000 1.253 141 P CA -0.137 63.057 63.100 0.156 0.000 0.766 141 P CB -0.092 31.789 31.700 0.301 0.000 0.845 142 c N 3.866 122.447 118.600 -0.033 0.000 3.171 142 c HA 0.593 5.162 4.570 -0.000 0.000 0.308 142 c C -0.882 173.136 174.090 -0.120 0.000 1.334 142 c CA -0.456 55.891 56.329 0.030 0.000 1.473 142 c CB 1.502 43.926 42.510 -0.143 0.000 1.866 142 c HN 0.501 nan 8.230 nan 0.000 0.465 143 Y N 0.746 121.064 120.300 0.031 0.000 2.442 143 Y HA 0.686 5.236 4.550 -0.000 0.000 0.344 143 Y C -0.055 175.740 175.900 -0.175 0.000 0.976 143 Y CA -0.596 57.475 58.100 -0.049 0.000 1.040 143 Y CB 1.416 39.822 38.460 -0.090 0.000 1.228 143 Y HN 0.662 nan 8.280 nan 0.000 0.451 144 I N 3.301 123.861 120.570 -0.016 0.000 2.437 144 I HA 0.640 4.809 4.170 -0.000 0.000 0.298 144 I C -0.632 175.408 176.117 -0.128 0.000 0.984 144 I CA -0.223 61.046 61.300 -0.053 0.000 1.214 144 I CB 1.195 39.239 38.000 0.072 0.000 1.365 144 I HN 0.793 nan 8.210 nan 0.000 0.469 145 T N 2.624 117.059 114.554 -0.199 0.000 2.906 145 T HA 0.940 5.289 4.350 -0.000 0.000 0.295 145 T C -0.402 174.163 174.700 -0.226 0.000 1.061 145 T CA -0.557 61.365 62.100 -0.296 0.000 1.000 145 T CB 1.875 70.430 68.868 -0.521 0.000 1.103 145 T HN 1.087 nan 8.240 nan 0.000 0.486 146 G N -0.136 108.468 108.800 -0.327 0.000 2.316 146 G HA2 0.365 4.325 3.960 -0.000 0.000 0.296 146 G HA3 0.365 4.325 3.960 -0.000 0.000 0.296 146 G C -1.165 173.529 174.900 -0.344 0.000 1.399 146 G CA -0.841 44.097 45.100 -0.270 0.000 0.833 146 G HN 0.673 nan 8.290 nan 0.000 0.565 147 W N 1.053 122.311 121.300 -0.070 0.000 3.123 147 W HA 0.367 5.027 4.660 -0.001 0.000 0.383 147 W C 1.210 177.668 176.519 -0.101 0.000 1.102 147 W CA -0.099 57.136 57.345 -0.183 0.000 1.865 147 W CB 0.807 29.976 29.460 -0.485 0.000 1.111 147 W HN 0.843 nan 8.180 nan 0.000 0.621 148 G N 1.111 110.020 108.800 0.182 0.000 2.712 148 G HA2 0.230 4.190 3.960 -0.000 0.000 0.258 148 G HA3 0.230 4.190 3.960 -0.000 0.000 0.258 148 G C 0.173 175.149 174.900 0.126 0.000 1.241 148 G CA -0.632 44.578 45.100 0.184 0.000 0.923 148 G HN -0.041 nan 8.290 nan 0.000 0.548 149 L N -0.141 121.155 121.223 0.121 0.000 2.559 149 L HA 0.009 4.348 4.340 -0.000 0.000 0.282 149 L C 1.973 178.885 176.870 0.071 0.000 1.232 149 L CA 0.525 55.420 54.840 0.093 0.000 0.885 149 L CB 0.352 42.463 42.059 0.088 0.000 1.131 149 L HN 0.782 nan 8.230 nan 0.000 0.498 150 T N -0.483 114.107 114.554 0.060 0.000 3.107 150 T HA 0.202 4.552 4.350 -0.000 0.000 0.249 150 T C 0.692 175.418 174.700 0.044 0.000 1.096 150 T CA -0.053 62.076 62.100 0.048 0.000 1.012 150 T CB 0.173 69.067 68.868 0.043 0.000 0.977 150 T HN 0.585 nan 8.240 nan 0.000 0.527 151 R N 0.139 120.667 120.500 0.047 0.000 2.663 151 R HA 0.378 4.718 4.340 -0.000 0.000 0.267 151 R C -1.189 175.138 176.300 0.044 0.000 1.038 151 R CA -0.701 55.424 56.100 0.041 0.000 0.886 151 R CB 1.378 31.700 30.300 0.036 0.000 1.249 151 R HN 0.057 nan 8.270 nan 0.000 0.463 152 T N 3.016 117.594 114.554 0.039 0.000 2.908 152 T HA -0.010 4.339 4.350 -0.000 0.000 0.301 152 T C 0.607 175.332 174.700 0.041 0.000 1.019 152 T CA 0.403 62.527 62.100 0.041 0.000 1.152 152 T CB -0.080 68.808 68.868 0.033 0.000 0.966 152 T HN 0.586 nan 8.240 nan 0.000 0.540 153 N N 0.910 119.638 118.700 0.047 0.000 2.714 153 N HA -0.150 4.590 4.740 -0.000 0.000 0.250 153 N C 0.663 176.200 175.510 0.046 0.000 1.117 153 N CA 1.090 54.167 53.050 0.045 0.000 0.719 153 N CB -1.179 37.330 38.487 0.037 0.000 1.081 153 N HN 0.831 nan 8.380 nan 0.000 0.557 154 G N -0.247 108.584 108.800 0.050 0.000 3.022 154 G HA2 0.501 4.461 3.960 -0.000 0.000 0.157 154 G HA3 0.501 4.461 3.960 -0.000 0.000 0.157 154 G C 0.070 175.005 174.900 0.058 0.000 1.468 154 G CA 0.150 45.280 45.100 0.049 0.000 1.058 154 G HN 0.358 nan 8.290 nan 0.000 0.581 155 Q N -1.189 118.647 119.800 0.060 0.000 2.484 155 Q HA 0.641 4.981 4.340 -0.000 0.000 0.285 155 Q C -0.836 175.211 176.000 0.079 0.000 1.097 155 Q CA -0.937 54.907 55.803 0.069 0.000 0.802 155 Q CB 1.845 30.618 28.738 0.058 0.000 1.444 155 Q HN 0.352 nan 8.270 nan 0.000 0.429 156 L N 1.161 122.440 121.223 0.093 0.000 2.492 156 L HA 0.339 4.679 4.340 -0.000 0.000 0.280 156 L C 0.289 177.210 176.870 0.086 0.000 1.240 156 L CA -0.209 54.693 54.840 0.105 0.000 0.831 156 L CB 0.235 42.363 42.059 0.114 0.000 1.100 156 L HN 0.840 nan 8.230 nan 0.000 0.505 157 A N 1.734 124.615 122.820 0.102 0.000 2.316 157 A HA 0.274 4.594 4.320 -0.000 0.000 0.284 157 A C 0.637 178.302 177.584 0.135 0.000 1.115 157 A CA -0.395 51.700 52.037 0.096 0.000 0.812 157 A CB 0.904 19.948 19.000 0.073 0.000 1.064 157 A HN 0.895 nan 8.150 nan 0.000 0.489 158 Q N 0.018 119.874 119.800 0.093 0.000 2.137 158 Q HA -0.009 4.331 4.340 -0.000 0.000 0.198 158 Q C 0.541 176.617 176.000 0.127 0.000 0.960 158 Q CA 1.476 57.324 55.803 0.074 0.000 0.847 158 Q CB -0.021 28.738 28.738 0.036 0.000 0.915 158 Q HN 0.924 nan 8.270 nan 0.000 0.448 159 T N -1.559 113.046 114.554 0.084 0.000 2.918 159 T HA 0.441 4.790 4.350 -0.000 0.000 0.286 159 T C -0.282 174.340 174.700 -0.129 0.000 1.026 159 T CA -0.975 61.088 62.100 -0.062 0.000 1.031 159 T CB 1.574 70.317 68.868 -0.210 0.000 1.046 159 T HN -0.002 nan 8.240 nan 0.000 0.479 160 L N 2.682 123.682 121.223 -0.371 0.000 2.559 160 L HA 0.198 4.538 4.340 -0.000 0.000 0.274 160 L C 0.071 176.738 176.870 -0.338 0.000 1.205 160 L CA 0.823 55.212 54.840 -0.752 0.000 0.907 160 L CB -0.136 41.557 42.059 -0.610 0.000 1.153 160 L HN 0.630 nan 8.230 nan 0.000 0.490 161 Q N 4.628 124.226 119.800 -0.336 0.000 2.248 161 Q HA 0.482 4.822 4.340 -0.000 0.000 0.263 161 Q C -1.026 174.902 176.000 -0.119 0.000 1.007 161 Q CA -0.561 55.160 55.803 -0.137 0.000 0.877 161 Q CB 2.057 30.744 28.738 -0.086 0.000 1.315 161 Q HN 0.767 nan 8.270 nan 0.000 0.454 162 Q N -0.868 118.929 119.800 -0.006 0.000 2.416 162 Q HA 0.885 5.225 4.340 -0.000 0.000 0.281 162 Q C -1.774 174.310 176.000 0.139 0.000 1.067 162 Q CA -1.141 54.684 55.803 0.037 0.000 0.809 162 Q CB 2.264 31.080 28.738 0.130 0.000 1.418 162 Q HN 0.537 nan 8.270 nan 0.000 0.411 163 A N 1.581 124.508 122.820 0.179 0.000 2.488 163 A HA 0.467 4.786 4.320 -0.000 0.000 0.298 163 A C -2.062 175.594 177.584 0.119 0.000 1.044 163 A CA -0.652 51.487 52.037 0.170 0.000 0.693 163 A CB 1.231 20.280 19.000 0.082 0.000 1.272 163 A HN 0.697 nan 8.150 nan 0.000 0.402 164 Y N 2.190 122.414 120.300 -0.128 0.000 2.569 164 Y HA 0.468 5.018 4.550 -0.000 0.000 0.332 164 Y C -0.727 175.009 175.900 -0.273 0.000 1.120 164 Y CA -0.228 57.551 58.100 -0.535 0.000 1.416 164 Y CB 0.651 38.879 38.460 -0.387 0.000 1.210 164 Y HN 0.497 nan 8.280 nan 0.000 0.528 165 L N 10.572 131.389 121.223 -0.677 0.000 2.481 165 L HA 0.446 4.786 4.340 -0.000 0.000 0.255 165 L C -2.449 174.091 176.870 -0.551 0.000 1.192 165 L CA -2.061 52.496 54.840 -0.471 0.000 0.924 165 L CB 1.142 43.086 42.059 -0.190 0.000 1.179 165 L HN 0.496 nan 8.230 nan 0.000 0.491 166 P HA 0.138 nan 4.420 nan 0.000 0.269 166 P C -0.214 176.944 177.300 -0.237 0.000 1.209 166 P CA -0.134 62.689 63.100 -0.462 0.000 0.776 166 P CB 0.528 31.983 31.700 -0.409 0.000 0.876 167 T N -0.893 113.553 114.554 -0.180 0.000 2.860 167 T HA 0.306 4.655 4.350 -0.000 0.000 0.299 167 T C 0.100 174.755 174.700 -0.076 0.000 1.045 167 T CA -0.501 61.528 62.100 -0.119 0.000 1.071 167 T CB 0.269 69.066 68.868 -0.119 0.000 0.985 167 T HN 0.187 nan 8.240 nan 0.000 0.537 168 V N 3.288 123.172 119.914 -0.050 0.000 2.409 168 V HA 0.299 4.419 4.120 -0.000 0.000 0.290 168 V C -0.152 175.904 176.094 -0.062 0.000 1.017 168 V CA -1.142 61.115 62.300 -0.071 0.000 0.841 168 V CB 1.021 32.803 31.823 -0.067 0.000 1.003 168 V HN 1.166 nan 8.190 nan 0.000 0.426 169 D N 2.754 123.115 120.400 -0.066 0.000 2.364 169 D HA -0.102 4.538 4.640 -0.000 0.000 0.236 169 D C 1.066 177.367 176.300 0.002 0.000 1.221 169 D CA -0.059 53.931 54.000 -0.017 0.000 0.891 169 D CB 0.687 41.479 40.800 -0.014 0.000 1.190 169 D HN 0.457 nan 8.370 nan 0.000 0.449 170 Y N 1.405 121.672 120.300 -0.055 0.000 2.114 170 Y HA -0.271 4.278 4.550 -0.000 0.000 0.282 170 Y C 2.478 178.351 175.900 -0.043 0.000 1.165 170 Y CA 2.626 60.703 58.100 -0.039 0.000 1.148 170 Y CB -0.868 37.576 38.460 -0.027 0.000 0.972 170 Y HN 0.518 nan 8.280 nan 0.000 0.504 171 A N 0.402 123.120 122.820 -0.171 0.000 1.892 171 A HA -0.226 4.094 4.320 -0.000 0.000 0.218 171 A C 2.384 179.812 177.584 -0.261 0.000 1.188 171 A CA 2.379 54.269 52.037 -0.245 0.000 0.631 171 A CB -1.187 17.759 19.000 -0.091 0.000 0.822 171 A HN 0.592 nan 8.150 nan 0.000 0.447 172 I N -1.465 118.961 120.570 -0.241 0.000 2.233 172 I HA -0.216 3.954 4.170 -0.000 0.000 0.243 172 I C 2.640 178.470 176.117 -0.477 0.000 1.093 172 I CA 1.012 62.103 61.300 -0.347 0.000 1.380 172 I CB -0.468 37.293 38.000 -0.397 0.000 1.067 172 I HN 0.515 nan 8.210 nan 0.000 0.413 173 c N 1.044 119.431 118.600 -0.355 0.000 2.422 173 c HA -0.105 4.465 4.570 -0.000 0.000 0.279 173 c C 3.043 177.139 174.090 0.011 0.000 1.305 173 c CA 1.551 57.786 56.329 -0.158 0.000 1.757 173 c CB -1.052 41.465 42.510 0.012 0.000 1.962 173 c HN 0.628 nan 8.230 nan 0.000 0.499 174 S N 0.429 116.022 115.700 -0.178 0.000 2.605 174 S HA 0.116 4.585 4.470 -0.000 0.000 0.217 174 S C 0.624 175.174 174.600 -0.085 0.000 0.958 174 S CA 0.436 58.545 58.200 -0.152 0.000 0.919 174 S CB -0.563 62.322 63.200 -0.524 0.000 0.780 174 S HN 0.770 nan 8.310 nan 0.000 0.507 175 S N 1.824 117.491 115.700 -0.056 0.000 2.624 175 S HA 0.306 4.776 4.470 -0.000 0.000 0.263 175 S C 1.339 175.989 174.600 0.083 0.000 1.287 175 S CA -0.041 58.159 58.200 0.001 0.000 0.990 175 S CB 0.951 64.154 63.200 0.006 0.000 0.950 175 S HN 0.498 nan 8.310 nan 0.000 0.561 176 S N 0.550 116.286 115.700 0.061 0.000 2.447 176 S HA -0.076 4.394 4.470 -0.000 0.000 0.233 176 S C 1.559 176.191 174.600 0.054 0.000 1.006 176 S CA 0.900 59.132 58.200 0.053 0.000 0.957 176 S CB -0.910 62.306 63.200 0.027 0.000 0.773 176 S HN 0.644 nan 8.310 nan 0.000 0.507 177 S N 0.196 115.959 115.700 0.105 0.000 2.522 177 S HA 0.257 4.727 4.470 -0.000 0.000 0.227 177 S C 0.345 174.909 174.600 -0.059 0.000 0.986 177 S CA 0.350 58.580 58.200 0.050 0.000 0.929 177 S CB -0.190 63.083 63.200 0.121 0.000 0.769 177 S HN 0.658 nan 8.310 nan 0.000 0.529 178 Y N -1.748 118.521 120.300 -0.053 0.000 2.502 178 Y HA 0.328 4.878 4.550 -0.000 0.000 0.106 178 Y C 1.126 176.960 175.900 -0.110 0.000 0.968 178 Y CA -1.083 56.966 58.100 -0.085 0.000 1.766 178 Y CB -0.431 38.036 38.460 0.011 0.000 1.112 178 Y HN 0.075 nan 8.280 nan 0.000 0.272 179 W N 0.717 122.150 121.300 0.222 0.000 2.863 179 W HA 0.349 5.009 4.660 -0.000 0.000 0.258 179 W C 1.242 177.820 176.519 0.098 0.000 1.298 179 W CA 1.177 58.608 57.345 0.142 0.000 1.451 179 W CB -0.076 29.480 29.460 0.160 0.000 1.107 179 W HN 0.641 nan 8.180 nan 0.000 0.641 180 G N 0.861 109.831 108.800 0.283 0.000 2.552 180 G HA2 -0.417 3.542 3.960 -0.000 0.000 0.265 180 G HA3 -0.417 3.542 3.960 -0.000 0.000 0.265 180 G C 0.948 175.945 174.900 0.163 0.000 1.234 180 G CA 0.642 45.843 45.100 0.169 0.000 0.944 180 G HN 0.438 nan 8.290 nan 0.000 0.568 181 S N -1.084 114.693 115.700 0.128 0.000 2.603 181 S HA 0.095 4.565 4.470 -0.000 0.000 0.229 181 S C 1.946 176.625 174.600 0.132 0.000 0.972 181 S CA 1.912 60.180 58.200 0.114 0.000 0.935 181 S CB -0.160 63.088 63.200 0.080 0.000 0.769 181 S HN 0.983 nan 8.310 nan 0.000 0.536 182 T N 1.653 116.318 114.554 0.186 0.000 2.951 182 T HA 0.130 4.480 4.350 -0.000 0.000 0.268 182 T C 0.597 175.372 174.700 0.126 0.000 1.073 182 T CA 0.583 62.778 62.100 0.159 0.000 1.134 182 T CB -0.118 68.927 68.868 0.295 0.000 0.884 182 T HN 0.281 nan 8.240 nan 0.000 0.479 183 V N 1.907 121.917 119.914 0.161 0.000 2.539 183 V HA 0.360 4.480 4.120 -0.000 0.000 0.292 183 V C 0.067 176.290 176.094 0.216 0.000 1.045 183 V CA -0.750 61.629 62.300 0.131 0.000 0.945 183 V CB 1.796 33.682 31.823 0.105 0.000 0.993 183 V HN 0.184 nan 8.190 nan 0.000 0.464 184 K N 2.189 122.679 120.400 0.150 0.000 2.258 184 K HA 0.364 4.684 4.320 -0.000 0.000 0.236 184 K C 0.910 177.458 176.600 -0.087 0.000 1.008 184 K CA -0.728 55.613 56.287 0.091 0.000 0.869 184 K CB 1.374 33.860 32.500 -0.023 0.000 1.171 184 K HN 0.610 nan 8.250 nan 0.000 0.447 185 N N 0.456 118.887 118.700 -0.449 0.000 2.520 185 N HA -0.124 4.616 4.740 -0.000 0.000 0.185 185 N C 0.666 175.981 175.510 -0.325 0.000 1.068 185 N CA 0.669 53.292 53.050 -0.713 0.000 0.911 185 N CB 0.217 38.237 38.487 -0.779 0.000 0.961 185 N HN 0.494 nan 8.380 nan 0.000 0.446 186 S N -0.577 114.990 115.700 -0.222 0.000 2.671 186 S HA 0.224 4.694 4.470 -0.000 0.000 0.220 186 S C 0.428 174.996 174.600 -0.054 0.000 0.951 186 S CA -0.337 57.764 58.200 -0.165 0.000 0.932 186 S CB -0.003 63.061 63.200 -0.226 0.000 0.777 186 S HN 0.161 nan 8.310 nan 0.000 0.508 187 M N 0.790 120.361 119.600 -0.048 0.000 2.690 187 M HA 0.580 5.060 4.480 -0.000 0.000 0.302 187 M C -1.378 174.936 176.300 0.023 0.000 1.234 187 M CA -0.834 54.466 55.300 -0.000 0.000 0.853 187 M CB 2.530 35.114 32.600 -0.026 0.000 1.748 187 M HN -0.129 nan 8.290 nan 0.000 0.469 188 V N 0.658 120.609 119.914 0.061 0.000 2.604 188 V HA 0.466 4.586 4.120 -0.000 0.000 0.305 188 V C -0.949 175.227 176.094 0.137 0.000 1.043 188 V CA -0.745 61.596 62.300 0.068 0.000 0.888 188 V CB 1.887 33.720 31.823 0.016 0.000 0.995 188 V HN 0.969 nan 8.190 nan 0.000 0.429 189 c N 3.721 122.379 118.600 0.097 0.000 2.376 189 c HA 0.972 5.542 4.570 -0.000 0.000 0.335 189 c C 0.441 174.600 174.090 0.115 0.000 1.229 189 c CA -0.530 55.882 56.329 0.140 0.000 1.867 189 c CB 0.665 43.249 42.510 0.124 0.000 2.319 189 c HN 1.056 nan 8.230 nan 0.000 0.515 190 A N 2.232 125.171 122.820 0.198 0.000 2.520 190 A HA 0.918 5.238 4.320 -0.000 0.000 0.298 190 A C 0.018 177.670 177.584 0.113 0.000 1.051 190 A CA 0.498 52.581 52.037 0.078 0.000 0.690 190 A CB 0.905 19.870 19.000 -0.059 0.000 1.281 190 A HN 2.473 nan 8.150 nan 0.000 0.402 191 G N 0.821 109.631 108.800 0.016 0.000 2.503 191 G HA2 0.441 4.401 3.960 -0.000 0.000 0.235 191 G HA3 0.441 4.401 3.960 -0.000 0.000 0.235 191 G C 1.354 176.299 174.900 0.075 0.000 1.179 191 G CA 1.400 46.513 45.100 0.023 0.000 0.944 191 G HN 2.885 nan 8.290 nan 0.000 0.580 192 G N -0.723 108.123 108.800 0.078 0.000 2.141 192 G HA2 -0.001 3.959 3.960 -0.000 0.000 0.231 192 G HA3 -0.001 3.959 3.960 -0.000 0.000 0.231 192 G C 0.736 175.653 174.900 0.028 0.000 0.984 192 G CA 1.333 46.476 45.100 0.072 0.000 0.660 192 G HN 2.287 nan 8.290 nan 0.000 0.525 193 D N 0.010 120.424 120.400 0.024 0.000 2.363 193 D HA 0.355 4.995 4.640 -0.000 0.000 0.226 193 D C 1.958 178.259 176.300 0.001 0.000 1.020 193 D CA 0.922 54.930 54.000 0.014 0.000 0.892 193 D CB -0.629 40.184 40.800 0.021 0.000 0.900 193 D HN 1.585 nan 8.370 nan 0.000 0.531 194 G N -0.849 107.948 108.800 -0.005 0.000 2.212 194 G HA2 -0.340 3.620 3.960 -0.000 0.000 0.266 194 G HA3 -0.340 3.620 3.960 -0.000 0.000 0.266 194 G C 0.964 175.866 174.900 0.003 0.000 0.978 194 G CA 0.566 45.659 45.100 -0.012 0.000 0.632 194 G HN 0.407 nan 8.290 nan 0.000 0.537 195 V N -0.265 119.657 119.914 0.014 0.000 3.013 195 V HA 0.355 4.475 4.120 -0.000 0.000 0.238 195 V C 1.380 177.491 176.094 0.029 0.000 1.161 195 V CA 1.304 63.617 62.300 0.021 0.000 1.170 195 V CB 0.226 32.065 31.823 0.027 0.000 0.917 195 V HN 0.340 nan 8.190 nan 0.000 0.478 196 R N 0.629 121.147 120.500 0.031 0.000 2.589 196 R HA 0.720 5.060 4.340 -0.000 0.000 0.293 196 R C -0.562 175.759 176.300 0.036 0.000 0.963 196 R CA 0.316 56.437 56.100 0.035 0.000 0.905 196 R CB 2.026 32.348 30.300 0.037 0.000 1.144 196 R HN 0.514 nan 8.270 nan 0.000 0.459 197 S N -0.269 115.456 115.700 0.042 0.000 2.656 197 S HA 0.459 4.929 4.470 -0.000 0.000 0.265 197 S C -0.516 174.112 174.600 0.047 0.000 1.110 197 S CA -0.900 57.330 58.200 0.050 0.000 0.821 197 S CB 0.798 64.027 63.200 0.048 0.000 1.099 197 S HN 0.685 nan 8.310 nan 0.000 0.471 198 G N -0.782 108.038 108.800 0.034 0.000 2.547 198 G HA2 0.645 4.605 3.960 -0.000 0.000 0.291 198 G HA3 0.645 4.605 3.960 -0.000 0.000 0.291 198 G C -0.397 174.517 174.900 0.023 0.000 1.211 198 G CA -0.326 44.784 45.100 0.017 0.000 0.950 198 G HN 1.238 nan 8.290 nan 0.000 0.504 199 c N -1.566 117.059 118.600 0.041 0.000 3.320 199 c HA 0.511 5.081 4.570 -0.000 0.000 0.335 199 c C -0.718 173.425 174.090 0.089 0.000 1.430 199 c CA -0.741 55.626 56.329 0.063 0.000 1.271 199 c CB 1.177 43.727 42.510 0.067 0.000 1.609 199 c HN 0.823 nan 8.230 nan 0.000 0.457 200 Q N 0.876 120.737 119.800 0.101 0.000 2.310 200 Q HA 0.395 4.735 4.340 -0.000 0.000 0.315 200 Q C 1.061 177.162 176.000 0.168 0.000 1.081 200 Q CA 2.229 58.110 55.803 0.130 0.000 0.981 200 Q CB 0.069 28.879 28.738 0.119 0.000 1.184 200 Q HN 1.527 nan 8.270 nan 0.000 0.389 201 G N 2.295 111.217 108.800 0.203 0.000 2.254 201 G HA2 -0.233 3.726 3.960 -0.000 0.000 0.225 201 G HA3 -0.233 3.726 3.960 -0.000 0.000 0.225 201 G C 0.525 175.631 174.900 0.344 0.000 1.003 201 G CA 0.158 45.440 45.100 0.303 0.000 0.622 201 G HN 0.622 nan 8.290 nan 0.000 0.507 202 D N 1.083 121.611 120.400 0.213 0.000 2.346 202 D HA 0.202 4.842 4.640 -0.000 0.000 0.206 202 D C 1.414 177.785 176.300 0.118 0.000 1.001 202 D CA 0.753 54.852 54.000 0.165 0.000 0.871 202 D CB 0.070 40.923 40.800 0.089 0.000 0.943 202 D HN 0.370 nan 8.370 nan 0.000 0.518 203 S N -0.334 115.434 115.700 0.113 0.000 2.571 203 S HA 0.230 4.700 4.470 -0.000 0.000 0.298 203 S C 1.617 176.204 174.600 -0.021 0.000 1.280 203 S CA 0.907 59.152 58.200 0.074 0.000 1.052 203 S CB 0.713 64.031 63.200 0.198 0.000 0.799 203 S HN 0.487 nan 8.310 nan 0.000 0.501 204 G N 2.016 110.770 108.800 -0.077 0.000 2.267 204 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.257 204 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.257 204 G C 0.485 175.374 174.900 -0.017 0.000 0.998 204 G CA 0.167 45.205 45.100 -0.103 0.000 0.620 204 G HN 1.162 nan 8.290 nan 0.000 0.529 205 G N 0.854 109.673 108.800 0.031 0.000 2.651 205 G HA2 0.578 4.538 3.960 -0.000 0.000 0.260 205 G HA3 0.578 4.538 3.960 -0.000 0.000 0.260 205 G C -1.793 173.112 174.900 0.009 0.000 1.216 205 G CA -0.089 45.037 45.100 0.043 0.000 0.913 205 G HN 0.423 nan 8.290 nan 0.000 0.535 206 P HA 0.364 nan 4.420 nan 0.000 0.283 206 P C -1.205 175.872 177.300 -0.371 0.000 1.271 206 P CA -0.661 62.280 63.100 -0.265 0.000 0.841 206 P CB 2.075 33.487 31.700 -0.480 0.000 1.122 207 L N 2.709 123.685 121.223 -0.412 0.000 2.345 207 L HA 0.380 4.720 4.340 -0.000 0.000 0.274 207 L C -0.485 176.174 176.870 -0.352 0.000 0.999 207 L CA -0.466 54.091 54.840 -0.472 0.000 0.849 207 L CB 0.208 41.762 42.059 -0.842 0.000 1.220 207 L HN 0.332 nan 8.230 nan 0.000 0.422 208 H N 4.334 123.347 119.070 -0.095 0.000 2.604 208 H HA 0.381 4.936 4.556 -0.000 0.000 0.306 208 H C -0.751 174.736 175.328 0.265 0.000 1.075 208 H CA -0.410 55.702 56.048 0.106 0.000 1.357 208 H CB 1.040 30.812 29.762 0.016 0.000 1.426 208 H HN 0.588 nan 8.280 nan 0.000 0.470 209 c N 4.218 123.066 118.600 0.414 0.000 2.455 209 c HA 0.175 4.745 4.570 -0.000 0.000 0.320 209 c C 0.394 174.613 174.090 0.215 0.000 1.226 209 c CA -0.970 55.508 56.329 0.247 0.000 1.569 209 c CB 1.256 43.679 42.510 -0.144 0.000 2.200 209 c HN 0.653 nan 8.230 nan 0.000 0.491 210 L N 4.409 125.673 121.223 0.067 0.000 2.385 210 L HA 0.564 4.903 4.340 -0.000 0.000 0.281 210 L C -0.505 176.287 176.870 -0.130 0.000 1.106 210 L CA 0.777 55.458 54.840 -0.264 0.000 0.856 210 L CB 0.174 42.032 42.059 -0.335 0.000 1.186 210 L HN 0.555 nan 8.230 nan 0.000 0.453 211 V N 5.364 125.224 119.914 -0.091 0.000 2.525 211 V HA 0.353 4.473 4.120 -0.000 0.000 0.299 211 V C 0.283 176.360 176.094 -0.027 0.000 1.034 211 V CA -0.962 61.320 62.300 -0.030 0.000 0.863 211 V CB 1.459 33.319 31.823 0.061 0.000 0.999 211 V HN 0.855 nan 8.190 nan 0.000 0.423 212 N N 3.655 122.337 118.700 -0.030 0.000 2.725 212 N HA -0.245 4.495 4.740 -0.000 0.000 0.251 212 N C 1.141 176.627 175.510 -0.040 0.000 1.031 212 N CA 0.583 53.618 53.050 -0.024 0.000 0.720 212 N CB -0.648 37.837 38.487 -0.004 0.000 0.930 212 N HN 1.465 nan 8.380 nan 0.000 0.543 213 G N -0.524 108.232 108.800 -0.072 0.000 2.205 213 G HA2 -0.363 3.597 3.960 -0.000 0.000 0.261 213 G HA3 -0.363 3.597 3.960 -0.000 0.000 0.261 213 G C -0.134 174.698 174.900 -0.114 0.000 0.980 213 G CA 0.992 46.041 45.100 -0.086 0.000 0.632 213 G HN 0.755 nan 8.290 nan 0.000 0.533 214 Q N -1.059 118.675 119.800 -0.111 0.000 2.423 214 Q HA 0.715 5.055 4.340 -0.000 0.000 0.278 214 Q C -1.110 174.836 176.000 -0.091 0.000 1.097 214 Q CA -1.356 54.403 55.803 -0.074 0.000 0.809 214 Q CB 1.453 30.202 28.738 0.018 0.000 1.391 214 Q HN 0.208 nan 8.270 nan 0.000 0.428 215 Y N 0.666 121.044 120.300 0.131 0.000 2.359 215 Y HA 0.571 5.121 4.550 -0.000 0.000 0.334 215 Y C 0.086 176.124 175.900 0.229 0.000 1.058 215 Y CA 0.097 58.327 58.100 0.216 0.000 1.244 215 Y CB 1.591 40.221 38.460 0.282 0.000 1.187 215 Y HN 0.778 nan 8.280 nan 0.000 0.510 216 A N 2.548 125.609 122.820 0.401 0.000 2.380 216 A HA 0.725 5.045 4.320 -0.000 0.000 0.315 216 A C -1.286 176.490 177.584 0.320 0.000 1.101 216 A CA -0.830 51.386 52.037 0.297 0.000 0.771 216 A CB 1.005 20.128 19.000 0.205 0.000 1.287 216 A HN 0.472 nan 8.150 nan 0.000 0.436 217 V N 3.536 123.540 119.914 0.151 0.000 2.356 217 V HA 0.136 4.256 4.120 -0.000 0.000 0.258 217 V C 0.814 176.885 176.094 -0.039 0.000 1.065 217 V CA 0.103 62.434 62.300 0.051 0.000 0.935 217 V CB -0.474 31.352 31.823 0.006 0.000 1.061 217 V HN 0.998 nan 8.190 nan 0.000 0.484 218 H N 3.144 122.182 119.070 -0.054 0.000 2.563 218 H HA 0.281 4.837 4.556 -0.000 0.000 0.264 218 H C 1.044 176.320 175.328 -0.087 0.000 0.957 218 H CA 0.726 56.739 56.048 -0.059 0.000 1.173 218 H CB 1.422 31.140 29.762 -0.073 0.000 1.420 218 H HN 0.695 nan 8.280 nan 0.000 0.551 219 G N 0.304 109.076 108.800 -0.048 0.000 2.660 219 G HA2 0.445 4.405 3.960 -0.000 0.000 0.294 219 G HA3 0.445 4.405 3.960 -0.000 0.000 0.294 219 G C -1.466 173.474 174.900 0.067 0.000 1.369 219 G CA -0.355 44.731 45.100 -0.022 0.000 0.912 219 G HN -0.016 nan 8.290 nan 0.000 0.479 220 V N 1.200 121.213 119.914 0.166 0.000 2.376 220 V HA 0.337 4.457 4.120 -0.000 0.000 0.287 220 V C 0.395 176.589 176.094 0.166 0.000 1.015 220 V CA -0.684 61.682 62.300 0.111 0.000 0.834 220 V CB 1.360 33.178 31.823 -0.008 0.000 1.001 220 V HN 0.834 nan 8.190 nan 0.000 0.428 221 T N 3.468 118.120 114.554 0.163 0.000 2.822 221 T HA 0.018 4.368 4.350 -0.000 0.000 0.288 221 T C 1.055 175.679 174.700 -0.126 0.000 0.991 221 T CA 0.970 62.974 62.100 -0.160 0.000 1.176 221 T CB 0.814 69.621 68.868 -0.102 0.000 0.951 221 T HN 0.817 nan 8.240 nan 0.000 0.526 222 S N 2.503 118.056 115.700 -0.245 0.000 2.811 222 S HA 0.477 4.946 4.470 -0.000 0.000 0.237 222 S C -0.097 174.552 174.600 0.081 0.000 1.038 222 S CA -0.342 57.866 58.200 0.013 0.000 0.881 222 S CB 0.197 63.406 63.200 0.015 0.000 0.815 222 S HN 0.695 nan 8.310 nan 0.000 0.582 223 F N 0.829 120.646 119.950 -0.221 0.000 2.713 223 F HA 0.769 5.296 4.527 -0.000 0.000 0.311 223 F C -0.992 174.724 175.800 -0.141 0.000 1.141 223 F CA -1.166 56.724 58.000 -0.183 0.000 0.939 223 F CB 1.259 40.145 39.000 -0.190 0.000 1.325 223 F HN 0.076 nan 8.300 nan 0.000 0.453 224 V N -1.408 118.672 119.914 0.278 0.000 3.156 224 V HA 0.792 4.912 4.120 -0.000 0.000 0.311 224 V C -0.092 176.332 176.094 0.550 0.000 1.208 224 V CA -0.622 61.877 62.300 0.333 0.000 1.063 224 V CB 0.884 32.808 31.823 0.168 0.000 1.098 224 V HN 1.239 nan 8.190 nan 0.000 0.452 225 S N -0.324 115.686 115.700 0.517 0.000 2.579 225 S HA 0.272 4.741 4.470 -0.000 0.000 0.275 225 S C 1.025 175.747 174.600 0.203 0.000 1.345 225 S CA 0.136 58.559 58.200 0.372 0.000 1.031 225 S CB 0.580 63.806 63.200 0.043 0.000 0.892 225 S HN 0.767 nan 8.310 nan 0.000 0.529 226 R N 2.264 122.854 120.500 0.151 0.000 2.189 226 R HA 0.108 4.448 4.340 -0.000 0.000 0.218 226 R C 1.833 178.161 176.300 0.048 0.000 1.074 226 R CA 0.928 57.078 56.100 0.084 0.000 0.991 226 R CB -0.315 30.020 30.300 0.059 0.000 0.883 226 R HN 0.640 nan 8.270 nan 0.000 0.457 227 L N -0.636 120.604 121.223 0.029 0.000 2.217 227 L HA 0.045 4.385 4.340 -0.000 0.000 0.211 227 L C 1.111 177.988 176.870 0.012 0.000 1.107 227 L CA 0.694 55.535 54.840 0.002 0.000 0.783 227 L CB -0.153 41.886 42.059 -0.034 0.000 0.919 227 L HN 0.316 nan 8.230 nan 0.000 0.442 228 G N -3.230 105.589 108.800 0.031 0.000 2.321 228 G HA2 0.068 4.028 3.960 -0.000 0.000 0.298 228 G HA3 0.068 4.028 3.960 -0.000 0.000 0.298 228 G C -0.290 174.642 174.900 0.054 0.000 1.385 228 G CA -0.351 44.771 45.100 0.036 0.000 0.856 228 G HN -0.200 nan 8.290 nan 0.000 0.584 229 c N 0.213 118.844 118.600 0.052 0.000 2.508 229 c HA 0.123 4.693 4.570 -0.000 0.000 0.280 229 c C 1.351 175.470 174.090 0.050 0.000 1.262 229 c CA 1.015 57.380 56.329 0.060 0.000 1.706 229 c CB -0.856 41.687 42.510 0.054 0.000 2.078 229 c HN 0.762 nan 8.230 nan 0.000 0.480 230 N N 1.299 120.019 118.700 0.033 0.000 2.558 230 N HA 0.333 5.073 4.740 -0.000 0.000 0.233 230 N C -1.322 174.188 175.510 -0.000 0.000 1.038 230 N CA 0.276 53.339 53.050 0.022 0.000 0.934 230 N CB 0.771 39.271 38.487 0.021 0.000 1.175 230 N HN 0.230 nan 8.380 nan 0.000 0.512 231 V N 1.593 121.498 119.914 -0.016 0.000 2.531 231 V HA 0.272 4.392 4.120 -0.000 0.000 0.301 231 V C 0.406 176.446 176.094 -0.089 0.000 1.034 231 V CA -0.783 61.481 62.300 -0.060 0.000 0.865 231 V CB 1.788 33.555 31.823 -0.092 0.000 0.995 231 V HN 0.570 nan 8.190 nan 0.000 0.424 232 T N 5.366 119.860 114.554 -0.100 0.000 2.908 232 T HA 0.152 4.502 4.350 -0.000 0.000 0.301 232 T C 1.008 175.574 174.700 -0.223 0.000 1.019 232 T CA 0.384 62.409 62.100 -0.125 0.000 1.152 232 T CB -0.107 68.692 68.868 -0.114 0.000 0.966 232 T HN 0.760 nan 8.240 nan 0.000 0.540 233 R N 0.546 120.885 120.500 -0.268 0.000 3.875 233 R HA -0.131 4.209 4.340 -0.000 0.000 0.321 233 R C -0.382 175.660 176.300 -0.430 0.000 1.196 233 R CA 0.674 56.445 56.100 -0.549 0.000 0.868 233 R CB -0.705 29.118 30.300 -0.795 0.000 1.333 233 R HN 0.385 nan 8.270 nan 0.000 0.522 234 K N 0.103 120.348 120.400 -0.258 0.000 2.954 234 K HA 0.292 4.612 4.320 -0.000 0.000 0.171 234 K C -2.608 174.051 176.600 0.098 0.000 1.079 234 K CA -1.866 54.203 56.287 -0.362 0.000 0.908 234 K CB 1.545 33.767 32.500 -0.463 0.000 1.142 234 K HN -0.020 nan 8.250 nan 0.000 0.613 235 P HA -0.008 nan 4.420 nan 0.000 0.269 235 P C -0.144 177.366 177.300 0.349 0.000 1.217 235 P CA 0.220 63.512 63.100 0.320 0.000 0.783 235 P CB 0.484 32.383 31.700 0.332 0.000 0.898 236 T N 1.052 115.703 114.554 0.162 0.000 2.919 236 T HA 0.226 4.576 4.350 -0.000 0.000 0.302 236 T C 0.095 174.635 174.700 -0.266 0.000 1.031 236 T CA -0.150 61.901 62.100 -0.081 0.000 1.127 236 T CB 0.090 68.861 68.868 -0.160 0.000 0.952 236 T HN 0.034 nan 8.240 nan 0.000 0.540 237 V N 4.120 123.607 119.914 -0.712 0.000 2.483 237 V HA 0.605 4.725 4.120 -0.000 0.000 0.295 237 V C -0.671 174.908 176.094 -0.858 0.000 1.035 237 V CA -0.752 61.062 62.300 -0.810 0.000 0.896 237 V CB 0.906 31.780 31.823 -1.582 0.000 0.986 237 V HN 0.700 nan 8.190 nan 0.000 0.447 238 F N 0.399 120.167 119.950 -0.303 0.000 2.577 238 F HA 0.540 5.067 4.527 -0.000 0.000 0.318 238 F C 0.677 176.400 175.800 -0.128 0.000 1.065 238 F CA -0.877 57.015 58.000 -0.179 0.000 0.929 238 F CB 1.638 40.568 39.000 -0.117 0.000 1.237 238 F HN 0.300 nan 8.300 nan 0.000 0.468 239 T N 1.512 116.124 114.554 0.097 0.000 2.870 239 T HA 0.164 4.514 4.350 -0.000 0.000 0.300 239 T C 0.190 174.958 174.700 0.114 0.000 0.989 239 T CA -0.381 61.752 62.100 0.055 0.000 1.139 239 T CB 0.243 69.073 68.868 -0.064 0.000 0.920 239 T HN 0.474 nan 8.240 nan 0.000 0.537 240 R N 3.726 124.312 120.500 0.143 0.000 2.248 240 R HA 0.212 4.551 4.340 -0.000 0.000 0.337 240 R C 1.027 177.442 176.300 0.193 0.000 1.085 240 R CA -0.271 55.902 56.100 0.122 0.000 0.934 240 R CB -0.155 30.178 30.300 0.055 0.000 1.034 240 R HN 0.520 nan 8.270 nan 0.000 0.465 241 V N 3.040 123.031 119.914 0.129 0.000 2.324 241 V HA -0.318 3.802 4.120 -0.000 0.000 0.250 241 V C 2.198 178.367 176.094 0.124 0.000 1.060 241 V CA 2.363 64.745 62.300 0.137 0.000 1.042 241 V CB -0.543 31.294 31.823 0.022 0.000 0.650 241 V HN 0.947 nan 8.190 nan 0.000 0.450 242 S N 0.815 116.531 115.700 0.027 0.000 2.500 242 S HA -0.057 4.413 4.470 -0.000 0.000 0.239 242 S C 1.797 176.381 174.600 -0.028 0.000 0.989 242 S CA 1.129 59.323 58.200 -0.010 0.000 0.951 242 S CB -0.378 62.807 63.200 -0.026 0.000 0.759 242 S HN 0.616 nan 8.310 nan 0.000 0.523 243 A N -0.270 122.509 122.820 -0.068 0.000 2.178 243 A HA 0.363 4.683 4.320 -0.000 0.000 0.211 243 A C 1.033 178.329 177.584 -0.480 0.000 1.157 243 A CA 0.136 51.989 52.037 -0.306 0.000 0.780 243 A CB -0.385 18.329 19.000 -0.476 0.000 0.828 243 A HN 0.643 nan 8.150 nan 0.000 0.476 244 Y N -1.084 119.247 120.300 0.053 0.000 2.612 244 Y HA 0.259 4.808 4.550 -0.000 0.000 0.250 244 Y C 1.551 177.566 175.900 0.191 0.000 1.175 244 Y CA -0.887 57.308 58.100 0.158 0.000 1.205 244 Y CB 0.275 38.841 38.460 0.177 0.000 1.201 244 Y HN 0.122 nan 8.280 nan 0.000 0.532 245 I N -0.490 120.187 120.570 0.178 0.000 2.163 245 I HA -0.306 3.863 4.170 -0.000 0.000 0.243 245 I C 2.096 178.266 176.117 0.088 0.000 1.085 245 I CA 1.434 62.796 61.300 0.103 0.000 1.347 245 I CB -1.176 36.845 38.000 0.035 0.000 1.044 245 I HN 0.148 nan 8.210 nan 0.000 0.408 246 S N -0.255 115.505 115.700 0.100 0.000 2.368 246 S HA -0.228 4.241 4.470 -0.000 0.000 0.225 246 S C 1.679 176.345 174.600 0.110 0.000 1.030 246 S CA 1.336 59.583 58.200 0.078 0.000 0.999 246 S CB -0.476 62.771 63.200 0.078 0.000 0.844 246 S HN 0.602 nan 8.310 nan 0.000 0.459 247 W N 2.361 123.693 121.300 0.053 0.000 2.355 247 W HA -0.075 4.585 4.660 -0.000 0.000 0.309 247 W C 1.717 178.237 176.519 0.001 0.000 1.206 247 W CA 1.054 58.439 57.345 0.067 0.000 1.284 247 W CB -0.610 28.989 29.460 0.231 0.000 1.145 247 W HN 0.187 nan 8.180 nan 0.000 0.502 248 I N 1.103 121.651 120.570 -0.035 0.000 2.163 248 I HA -0.418 3.751 4.170 -0.000 0.000 0.243 248 I C 2.221 178.092 176.117 -0.411 0.000 1.085 248 I CA 1.740 62.840 61.300 -0.333 0.000 1.347 248 I CB -0.841 37.119 38.000 -0.067 0.000 1.044 248 I HN 0.073 nan 8.210 nan 0.000 0.408 249 N N 1.030 119.589 118.700 -0.235 0.000 2.166 249 N HA -0.156 4.584 4.740 -0.000 0.000 0.186 249 N C 1.536 176.884 175.510 -0.271 0.000 1.019 249 N CA 1.206 54.120 53.050 -0.228 0.000 0.856 249 N CB -0.597 37.816 38.487 -0.124 0.000 0.993 249 N HN 0.405 nan 8.380 nan 0.000 0.426 250 N N 0.685 119.226 118.700 -0.266 0.000 2.244 250 N HA -0.065 4.674 4.740 -0.000 0.000 0.183 250 N C 1.867 177.168 175.510 -0.349 0.000 1.016 250 N CA 0.494 53.394 53.050 -0.249 0.000 0.866 250 N CB -0.294 38.086 38.487 -0.179 0.000 0.980 250 N HN 0.064 nan 8.380 nan 0.000 0.430 251 V N 1.692 121.263 119.914 -0.571 0.000 2.323 251 V HA -0.096 4.024 4.120 -0.000 0.000 0.244 251 V C 2.226 177.956 176.094 -0.607 0.000 1.041 251 V CA 1.077 63.004 62.300 -0.623 0.000 1.025 251 V CB -0.315 30.939 31.823 -0.948 0.000 0.656 251 V HN 0.195 nan 8.190 nan 0.000 0.451 252 I N 0.554 120.643 120.570 -0.801 0.000 2.614 252 I HA -0.158 4.012 4.170 -0.000 0.000 0.258 252 I C 2.411 178.324 176.117 -0.340 0.000 1.189 252 I CA 1.258 62.041 61.300 -0.862 0.000 1.462 252 I CB -0.412 37.022 38.000 -0.943 0.000 1.092 252 I HN 0.287 nan 8.210 nan 0.000 0.442 253 A N 0.113 122.776 122.820 -0.262 0.000 2.123 253 A HA -0.034 4.286 4.320 -0.000 0.000 0.214 253 A C 2.007 179.543 177.584 -0.081 0.000 1.152 253 A CA 1.161 53.118 52.037 -0.134 0.000 0.728 253 A CB -0.214 18.711 19.000 -0.125 0.000 0.814 253 A HN 0.452 nan 8.150 nan 0.000 0.464 254 S N -0.908 114.735 115.700 -0.096 0.000 2.663 254 S HA 0.339 4.809 4.470 -0.000 0.000 0.243 254 S C 0.030 174.635 174.600 0.009 0.000 1.009 254 S CA -0.710 57.464 58.200 -0.043 0.000 0.988 254 S CB -0.078 63.085 63.200 -0.061 0.000 0.896 254 S HN 0.374 nan 8.310 nan 0.000 0.502 255 N N 0.000 118.741 118.700 0.068 0.000 1.763 255 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 255 N CA 0.000 53.175 53.050 0.209 0.000 0.885 255 N CB 0.000 38.689 38.487 0.336 0.000 1.341 255 N HN 0.000 nan 8.380 nan 0.000 0.667