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 2a4e_1_A DATA FIRST_RESID 0 DATA SEQUENCE SGWVWNQFFV IEEYTGPDPV LVGRLHSDID SGDGNIKYIL SGEGAGTIFV DATA SEQUENCE IDDKSGNIHA TKTLDREERA QYTLMAQAVD RDTNRPLEPP SEFIVKVQDI DATA SEQUENCE NDNPPEFLHE IYHANVPERS NVGTSVIQVT ASDADDPTYG NSAKLVYSIL DATA SEQUENCE EGQPYFSVEA QTGIIRTALP NMDREAKEEY HVVIQAKDMG GHMGGLSGTT DATA SEQUENCE KVTITLTD 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 0 S HA 0.000 nan 4.470 nan 0.000 0.327 0 S C 0.000 174.675 174.600 0.125 0.000 1.055 0 S CA 0.000 58.301 58.200 0.168 0.000 1.107 0 S CB 0.000 63.275 63.200 0.125 0.000 0.593 1 G N 2.383 111.192 108.800 0.015 0.000 3.639 1 G HA2 -0.317 3.643 3.960 -0.000 0.000 0.224 1 G HA3 -0.317 3.643 3.960 -0.000 0.000 0.224 1 G C 0.149 174.942 174.900 -0.178 0.000 1.339 1 G CA 0.634 45.660 45.100 -0.123 0.000 0.933 1 G HN 0.674 nan 8.290 nan 0.000 0.568 2 W N 0.778 121.984 121.300 -0.156 0.000 2.181 2 W HA 0.487 5.147 4.660 -0.000 0.000 0.335 2 W C 0.381 176.597 176.519 -0.505 0.000 1.310 2 W CA -0.468 56.627 57.345 -0.417 0.000 1.226 2 W CB 0.853 29.977 29.460 -0.561 0.000 1.155 2 W HN 0.204 nan 8.180 nan 0.000 0.565 3 V N 3.930 123.683 119.914 -0.269 0.000 2.370 3 V HA 0.156 4.276 4.120 -0.000 0.000 0.283 3 V C -0.675 175.259 176.094 -0.266 0.000 1.023 3 V CA -0.493 61.690 62.300 -0.194 0.000 0.857 3 V CB 0.745 32.510 31.823 -0.096 0.000 0.985 3 V HN 0.793 nan 8.190 nan 0.000 0.443 4 W N 2.412 123.720 121.300 0.013 0.000 2.725 4 W HA 0.207 4.867 4.660 -0.000 0.000 0.336 4 W C 1.278 177.670 176.519 -0.211 0.000 1.012 4 W CA -0.500 56.806 57.345 -0.065 0.000 1.566 4 W CB 0.368 29.788 29.460 -0.066 0.000 1.068 4 W HN 0.631 nan 8.180 nan 0.000 0.546 5 N N 2.981 121.671 118.700 -0.017 0.000 3.303 5 N HA 0.013 4.753 4.740 -0.000 0.000 0.304 5 N C -0.265 175.062 175.510 -0.306 0.000 1.302 5 N CA 0.212 53.128 53.050 -0.223 0.000 1.213 5 N CB -0.462 37.969 38.487 -0.093 0.000 1.481 5 N HN 0.423 nan 8.380 nan 0.000 0.546 6 Q N -0.360 119.146 119.800 -0.490 0.000 2.418 6 Q HA 0.509 4.849 4.340 -0.000 0.000 0.282 6 Q C -1.695 173.846 176.000 -0.766 0.000 1.044 6 Q CA -0.849 54.634 55.803 -0.533 0.000 0.813 6 Q CB 1.259 29.762 28.738 -0.391 0.000 1.428 6 Q HN 0.119 nan 8.270 nan 0.000 0.402 7 F N 0.708 120.443 119.950 -0.359 0.000 2.546 7 F HA 0.635 5.162 4.527 -0.000 0.000 0.320 7 F C -0.785 174.684 175.800 -0.552 0.000 1.076 7 F CA -1.062 56.741 58.000 -0.329 0.000 0.928 7 F CB 1.833 40.779 39.000 -0.090 0.000 1.189 7 F HN 0.464 nan 8.300 nan 0.000 0.465 8 F N 1.363 121.463 119.950 0.249 0.000 2.492 8 F HA 0.725 5.252 4.527 -0.000 0.000 0.327 8 F C -0.608 175.248 175.800 0.093 0.000 1.079 8 F CA -1.110 56.959 58.000 0.115 0.000 0.967 8 F CB 1.987 41.015 39.000 0.047 0.000 1.169 8 F HN -0.020 nan 8.300 nan 0.000 0.472 9 V N 4.019 124.090 119.914 0.262 0.000 2.524 9 V HA 0.282 4.401 4.120 -0.000 0.000 0.297 9 V C -0.262 175.918 176.094 0.145 0.000 1.035 9 V CA -0.861 61.544 62.300 0.175 0.000 0.867 9 V CB 1.685 33.629 31.823 0.201 0.000 1.004 9 V HN 0.684 nan 8.190 nan 0.000 0.426 10 I N 4.192 124.823 120.570 0.102 0.000 2.683 10 I HA 0.138 4.308 4.170 -0.000 0.000 0.286 10 I C 0.908 177.104 176.117 0.132 0.000 1.175 10 I CA 0.596 61.958 61.300 0.104 0.000 1.429 10 I CB 0.960 39.020 38.000 0.100 0.000 1.371 10 I HN 1.065 nan 8.210 nan 0.000 0.569 11 E N 6.538 126.814 120.200 0.126 0.000 2.371 11 E HA -0.026 4.324 4.350 -0.000 0.000 0.257 11 E C 0.089 176.769 176.600 0.134 0.000 1.134 11 E CA -0.261 56.215 56.400 0.128 0.000 0.919 11 E CB 0.703 30.468 29.700 0.108 0.000 1.025 11 E HN 0.593 nan 8.360 nan 0.000 0.438 12 E N -0.087 120.182 120.200 0.115 0.000 2.586 12 E HA -0.274 4.076 4.350 -0.000 0.000 0.259 12 E C -1.452 175.207 176.600 0.099 0.000 1.107 12 E CA 0.675 57.127 56.400 0.088 0.000 0.754 12 E CB -2.028 27.709 29.700 0.062 0.000 1.335 12 E HN 0.473 nan 8.360 nan 0.000 0.411 13 Y N -0.012 120.305 120.300 0.028 0.000 2.402 13 Y HA 0.261 4.811 4.550 -0.000 0.000 0.333 13 Y C 1.532 177.439 175.900 0.012 0.000 1.076 13 Y CA 1.089 59.202 58.100 0.022 0.000 1.299 13 Y CB 0.735 39.211 38.460 0.027 0.000 1.197 13 Y HN 0.118 nan 8.280 nan 0.000 0.517 14 T N 1.377 115.599 114.554 -0.554 0.000 3.111 14 T HA 0.332 4.682 4.350 -0.000 0.000 0.284 14 T C 0.786 175.227 174.700 -0.431 0.000 0.983 14 T CA 0.038 61.934 62.100 -0.340 0.000 0.900 14 T CB -0.446 68.312 68.868 -0.184 0.000 1.132 14 T HN 0.791 nan 8.240 nan 0.000 0.531 15 G N 2.891 111.145 108.800 -0.910 0.000 2.732 15 G HA2 0.381 4.341 3.960 -0.000 0.000 0.244 15 G HA3 0.381 4.341 3.960 -0.000 0.000 0.244 15 G C -0.819 174.040 174.900 -0.068 0.000 1.226 15 G CA -0.761 44.073 45.100 -0.445 0.000 0.860 15 G HN 0.205 nan 8.290 nan 0.000 0.583 16 P HA 0.070 nan 4.420 nan 0.000 0.227 16 P C -0.332 177.012 177.300 0.074 0.000 1.161 16 P CA 0.533 63.654 63.100 0.035 0.000 0.788 16 P CB 0.207 31.914 31.700 0.013 0.000 0.822 17 D N 0.872 121.353 120.400 0.134 0.000 2.168 17 D HA 0.405 5.045 4.640 -0.000 0.000 0.246 17 D C -2.615 173.745 176.300 0.100 0.000 1.050 17 D CA -2.486 51.562 54.000 0.080 0.000 0.857 17 D CB -0.514 40.318 40.800 0.053 0.000 1.169 17 D HN 0.000 nan 8.370 nan 0.000 0.453 18 P HA 0.095 nan 4.420 nan 0.000 0.271 18 P C -0.505 176.808 177.300 0.021 0.000 1.216 18 P CA -0.495 62.605 63.100 0.001 0.000 0.776 18 P CB 0.573 32.216 31.700 -0.096 0.000 0.881 19 V N 4.208 124.104 119.914 -0.030 0.000 2.508 19 V HA 0.010 4.130 4.120 -0.000 0.000 0.281 19 V C 0.580 176.701 176.094 0.045 0.000 1.041 19 V CA -0.409 61.823 62.300 -0.114 0.000 1.016 19 V CB 0.625 32.305 31.823 -0.238 0.000 0.984 19 V HN 0.405 nan 8.190 nan 0.000 0.478 20 L N 6.986 128.208 121.223 -0.001 0.000 2.456 20 L HA 0.176 4.516 4.340 -0.000 0.000 0.277 20 L C 0.967 177.699 176.870 -0.231 0.000 1.124 20 L CA 0.776 55.477 54.840 -0.232 0.000 0.880 20 L CB 0.871 42.783 42.059 -0.244 0.000 1.192 20 L HN 0.476 nan 8.230 nan 0.000 0.463 21 V N 4.949 124.717 119.914 -0.243 0.000 2.323 21 V HA 0.290 4.410 4.120 -0.000 0.000 0.244 21 V C 1.320 177.098 176.094 -0.528 0.000 1.041 21 V CA 1.347 63.523 62.300 -0.206 0.000 1.025 21 V CB -1.069 30.721 31.823 -0.055 0.000 0.656 21 V HN 1.034 nan 8.190 nan 0.000 0.451 22 G N -0.407 107.909 108.800 -0.808 0.000 2.320 22 G HA2 0.517 4.477 3.960 -0.000 0.000 0.295 22 G HA3 0.517 4.477 3.960 -0.000 0.000 0.295 22 G C -1.380 172.958 174.900 -0.937 0.000 1.332 22 G CA -0.518 43.733 45.100 -1.415 0.000 0.827 22 G HN 0.453 nan 8.290 nan 0.000 0.526 23 R N -0.378 119.676 120.500 -0.744 0.000 2.628 23 R HA 0.729 5.069 4.340 -0.000 0.000 0.288 23 R C -0.885 175.236 176.300 -0.299 0.000 0.980 23 R CA -0.893 54.951 56.100 -0.427 0.000 0.891 23 R CB 1.434 31.542 30.300 -0.319 0.000 1.188 23 R HN 0.474 nan 8.270 nan 0.000 0.450 24 L N 3.182 124.187 121.223 -0.364 0.000 2.417 24 L HA 0.417 4.757 4.340 -0.000 0.000 0.268 24 L C -0.210 176.358 176.870 -0.504 0.000 1.158 24 L CA -0.364 54.248 54.840 -0.381 0.000 0.819 24 L CB 0.645 42.474 42.059 -0.383 0.000 1.112 24 L HN 0.824 nan 8.230 nan 0.000 0.458 25 H N 0.922 119.762 119.070 -0.383 0.000 3.151 25 H HA 0.280 4.836 4.556 -0.000 0.000 0.333 25 H C -1.371 173.958 175.328 0.002 0.000 1.093 25 H CA -0.369 55.534 56.048 -0.241 0.000 1.342 25 H CB 1.709 31.356 29.762 -0.192 0.000 1.983 25 H HN 0.558 nan 8.280 nan 0.000 0.503 26 S N 1.855 117.404 115.700 -0.252 0.000 2.549 26 S HA 0.166 4.636 4.470 -0.000 0.000 0.297 26 S C 0.646 175.136 174.600 -0.183 0.000 1.115 26 S CA -0.125 58.016 58.200 -0.098 0.000 1.059 26 S CB 0.966 64.163 63.200 -0.004 0.000 1.046 26 S HN 0.803 nan 8.310 nan 0.000 0.506 27 D N 3.354 123.749 120.400 -0.008 0.000 2.269 27 D HA -0.129 4.511 4.640 -0.000 0.000 0.208 27 D C 1.681 177.981 176.300 0.001 0.000 0.963 27 D CA 1.128 55.150 54.000 0.037 0.000 0.864 27 D CB -0.573 40.257 40.800 0.049 0.000 0.936 27 D HN 0.677 nan 8.370 nan 0.000 0.505 28 I N -1.855 118.697 120.570 -0.030 0.000 2.761 28 I HA -0.004 4.166 4.170 -0.000 0.000 0.261 28 I C 0.468 176.556 176.117 -0.049 0.000 1.198 28 I CA 0.280 61.561 61.300 -0.032 0.000 1.482 28 I CB -0.711 37.268 38.000 -0.035 0.000 1.100 28 I HN -0.265 nan 8.210 nan 0.000 0.445 29 D N 3.077 123.418 120.400 -0.098 0.000 2.419 29 D HA -0.059 4.581 4.640 -0.000 0.000 0.281 29 D C 1.421 177.704 176.300 -0.028 0.000 1.398 29 D CA 0.429 54.368 54.000 -0.103 0.000 1.047 29 D CB 0.576 41.243 40.800 -0.222 0.000 1.115 29 D HN 0.425 nan 8.370 nan 0.000 0.540 30 S N 2.339 118.034 115.700 -0.009 0.000 2.603 30 S HA 0.090 4.560 4.470 -0.000 0.000 0.229 30 S C 1.663 176.281 174.600 0.029 0.000 0.972 30 S CA 0.015 58.224 58.200 0.015 0.000 0.935 30 S CB -0.325 62.877 63.200 0.003 0.000 0.769 30 S HN 0.734 nan 8.310 nan 0.000 0.536 31 G N 2.746 111.567 108.800 0.035 0.000 2.356 31 G HA2 -0.311 3.649 3.960 -0.000 0.000 0.296 31 G HA3 -0.311 3.649 3.960 -0.000 0.000 0.296 31 G C 0.324 175.241 174.900 0.028 0.000 1.022 31 G CA 0.540 45.671 45.100 0.051 0.000 0.961 31 G HN 0.771 nan 8.290 nan 0.000 0.510 32 D N -1.530 118.876 120.400 0.009 0.000 2.301 32 D HA 0.335 4.975 4.640 -0.000 0.000 0.206 32 D C 1.873 178.171 176.300 -0.002 0.000 0.979 32 D CA 1.193 55.194 54.000 0.002 0.000 0.874 32 D CB -0.370 40.426 40.800 -0.006 0.000 0.968 32 D HN 1.496 nan 8.370 nan 0.000 0.510 33 G N 0.636 109.430 108.800 -0.009 0.000 2.192 33 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.193 33 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.193 33 G C 0.652 175.529 174.900 -0.039 0.000 0.999 33 G CA 0.210 45.303 45.100 -0.012 0.000 0.659 33 G HN 0.590 nan 8.290 nan 0.000 0.503 34 N N -0.119 118.549 118.700 -0.053 0.000 2.515 34 N HA 0.257 4.997 4.740 -0.000 0.000 0.191 34 N C 0.751 176.193 175.510 -0.114 0.000 1.182 34 N CA 0.381 53.390 53.050 -0.068 0.000 0.879 34 N CB 0.465 38.917 38.487 -0.058 0.000 0.984 34 N HN 0.671 nan 8.380 nan 0.000 0.453 35 I N -0.262 120.210 120.570 -0.164 0.000 2.436 35 I HA 0.300 4.470 4.170 -0.000 0.000 0.289 35 I C -1.268 174.611 176.117 -0.397 0.000 1.010 35 I CA -1.155 59.960 61.300 -0.307 0.000 1.098 35 I CB 1.515 39.283 38.000 -0.386 0.000 1.266 35 I HN -0.048 nan 8.210 nan 0.000 0.434 36 K N 7.170 127.343 120.400 -0.378 0.000 2.339 36 K HA 0.390 4.710 4.320 -0.000 0.000 0.264 36 K C -1.821 174.599 176.600 -0.301 0.000 0.986 36 K CA -0.485 55.646 56.287 -0.260 0.000 0.866 36 K CB 0.838 33.269 32.500 -0.115 0.000 1.103 36 K HN 0.581 nan 8.250 nan 0.000 0.441 37 Y N 3.691 123.986 120.300 -0.008 0.000 2.301 37 Y HA 0.418 4.968 4.550 -0.000 0.000 0.325 37 Y C 0.314 176.223 175.900 0.015 0.000 1.203 37 Y CA -0.618 57.480 58.100 -0.002 0.000 1.255 37 Y CB 1.130 39.585 38.460 -0.008 0.000 1.232 37 Y HN 0.344 nan 8.280 nan 0.000 0.501 38 I N 3.308 123.993 120.570 0.192 0.000 2.619 38 I HA 0.310 4.480 4.170 -0.000 0.000 0.292 38 I C -1.511 174.690 176.117 0.140 0.000 1.100 38 I CA -0.883 60.494 61.300 0.128 0.000 1.043 38 I CB 2.325 40.375 38.000 0.082 0.000 1.239 38 I HN 0.381 nan 8.210 nan 0.000 0.420 39 L N 6.612 127.911 121.223 0.127 0.000 2.377 39 L HA 0.585 4.925 4.340 -0.000 0.000 0.270 39 L C -0.202 176.731 176.870 0.105 0.000 0.991 39 L CA 0.221 55.147 54.840 0.144 0.000 0.851 39 L CB 1.292 43.446 42.059 0.159 0.000 1.218 39 L HN 0.687 nan 8.230 nan 0.000 0.420 40 S N 2.723 118.477 115.700 0.091 0.000 2.745 40 S HA 1.044 5.514 4.470 -0.000 0.000 0.292 40 S C 0.347 174.965 174.600 0.030 0.000 1.127 40 S CA -0.257 57.978 58.200 0.058 0.000 1.007 40 S CB 1.420 64.650 63.200 0.050 0.000 1.165 40 S HN 1.585 nan 8.310 nan 0.000 0.544 41 G N 0.330 109.143 108.800 0.021 0.000 2.466 41 G HA2 -0.024 3.936 3.960 -0.000 0.000 0.316 41 G HA3 -0.024 3.936 3.960 -0.000 0.000 0.316 41 G C -1.364 173.555 174.900 0.031 0.000 1.270 41 G CA -0.739 44.361 45.100 0.000 0.000 0.982 41 G HN 0.922 nan 8.290 nan 0.000 0.506 42 E N 0.836 121.064 120.200 0.046 0.000 2.351 42 E HA 0.386 4.736 4.350 -0.000 0.000 0.266 42 E C 1.335 178.057 176.600 0.204 0.000 1.031 42 E CA 0.415 56.902 56.400 0.146 0.000 0.911 42 E CB 0.640 30.467 29.700 0.212 0.000 0.986 42 E HN 2.354 nan 8.360 nan 0.000 0.446 43 G N 2.674 111.581 108.800 0.179 0.000 2.220 43 G HA2 -0.390 3.570 3.960 -0.000 0.000 0.269 43 G HA3 -0.390 3.570 3.960 -0.000 0.000 0.269 43 G C 0.497 175.500 174.900 0.171 0.000 0.977 43 G CA 0.102 45.280 45.100 0.131 0.000 0.634 43 G HN 0.877 nan 8.290 nan 0.000 0.539 44 A N -0.171 122.745 122.820 0.161 0.000 2.491 44 A HA 0.632 4.952 4.320 -0.000 0.000 0.261 44 A C 2.003 179.642 177.584 0.092 0.000 1.101 44 A CA 1.896 54.017 52.037 0.140 0.000 0.772 44 A CB -0.177 18.873 19.000 0.084 0.000 1.043 44 A HN 2.388 nan 8.150 nan 0.000 0.501 45 G N 2.056 110.906 108.800 0.084 0.000 2.284 45 G HA2 -0.313 3.647 3.960 -0.000 0.000 0.230 45 G HA3 -0.313 3.647 3.960 -0.000 0.000 0.230 45 G C 0.952 175.860 174.900 0.014 0.000 1.021 45 G CA 1.223 46.351 45.100 0.047 0.000 0.619 45 G HN 1.254 nan 8.290 nan 0.000 0.510 46 T N 0.592 115.143 114.554 -0.004 0.000 3.146 46 T HA 0.362 4.712 4.350 -0.000 0.000 0.235 46 T C 2.259 176.879 174.700 -0.133 0.000 0.985 46 T CA 1.206 63.278 62.100 -0.047 0.000 1.265 46 T CB -0.135 68.715 68.868 -0.030 0.000 0.946 46 T HN 0.230 nan 8.240 nan 0.000 0.418 47 I N -0.139 120.279 120.570 -0.254 0.000 2.703 47 I HA 0.290 4.460 4.170 -0.000 0.000 0.259 47 I C 0.079 175.719 176.117 -0.795 0.000 1.151 47 I CA 0.572 61.515 61.300 -0.594 0.000 1.470 47 I CB -0.960 36.453 38.000 -0.978 0.000 1.112 47 I HN 0.120 nan 8.210 nan 0.000 0.437 48 F N 0.645 120.524 119.950 -0.118 0.000 2.495 48 F HA 0.653 5.180 4.527 -0.000 0.000 0.327 48 F C -0.131 175.654 175.800 -0.025 0.000 1.103 48 F CA -0.951 57.002 58.000 -0.078 0.000 0.949 48 F CB 2.147 41.084 39.000 -0.106 0.000 1.142 48 F HN -0.419 nan 8.300 nan 0.000 0.457 49 V N 4.495 124.517 119.914 0.181 0.000 2.733 49 V HA 0.479 4.599 4.120 -0.000 0.000 0.306 49 V C -1.128 175.042 176.094 0.127 0.000 1.084 49 V CA -0.774 61.596 62.300 0.117 0.000 0.905 49 V CB 2.629 34.493 31.823 0.068 0.000 1.010 49 V HN 0.702 nan 8.190 nan 0.000 0.424 50 I N 3.700 124.332 120.570 0.104 0.000 2.474 50 I HA 0.531 4.701 4.170 -0.000 0.000 0.294 50 I C -0.744 175.426 176.117 0.088 0.000 1.005 50 I CA -0.375 60.977 61.300 0.087 0.000 1.113 50 I CB 1.815 39.864 38.000 0.082 0.000 1.289 50 I HN 0.700 nan 8.210 nan 0.000 0.436 51 D N 5.591 126.042 120.400 0.085 0.000 2.325 51 D HA 0.022 4.662 4.640 -0.000 0.000 0.251 51 D C 0.404 176.768 176.300 0.107 0.000 1.196 51 D CA -0.172 53.880 54.000 0.086 0.000 0.866 51 D CB 1.294 42.145 40.800 0.084 0.000 1.101 51 D HN 0.663 nan 8.370 nan 0.000 0.476 52 D N 2.787 123.256 120.400 0.115 0.000 2.378 52 D HA -0.112 4.528 4.640 -0.000 0.000 0.227 52 D C 0.734 177.147 176.300 0.187 0.000 1.012 52 D CA 0.895 54.992 54.000 0.160 0.000 0.905 52 D CB 0.293 41.152 40.800 0.098 0.000 0.895 52 D HN 0.245 nan 8.370 nan 0.000 0.532 53 K N -0.090 120.402 120.400 0.153 0.000 2.161 53 K HA 0.066 4.386 4.320 -0.000 0.000 0.205 53 K C 2.243 178.979 176.600 0.227 0.000 1.035 53 K CA 1.065 57.444 56.287 0.152 0.000 0.970 53 K CB -0.298 32.251 32.500 0.081 0.000 0.866 53 K HN 0.150 nan 8.250 nan 0.000 0.461 54 S N 0.033 115.814 115.700 0.134 0.000 2.406 54 S HA 0.026 4.496 4.470 -0.000 0.000 0.228 54 S C 1.750 176.333 174.600 -0.028 0.000 1.020 54 S CA 0.798 59.042 58.200 0.073 0.000 0.965 54 S CB -0.535 62.685 63.200 0.034 0.000 0.798 54 S HN 0.472 nan 8.310 nan 0.000 0.488 55 G N 1.463 110.241 108.800 -0.037 0.000 2.148 55 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.254 55 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.254 55 G C -0.264 174.488 174.900 -0.246 0.000 0.981 55 G CA 0.031 44.949 45.100 -0.304 0.000 0.670 55 G HN 0.552 nan 8.290 nan 0.000 0.528 56 N N 0.307 118.915 118.700 -0.153 0.000 2.452 56 N HA 0.400 5.140 4.740 -0.000 0.000 0.266 56 N C 0.480 175.862 175.510 -0.212 0.000 1.175 56 N CA 0.226 53.138 53.050 -0.229 0.000 0.945 56 N CB 0.765 39.139 38.487 -0.187 0.000 1.063 56 N HN 0.365 nan 8.380 nan 0.000 0.472 57 I N 2.778 123.172 120.570 -0.294 0.000 2.396 57 I HA 0.159 4.329 4.170 -0.000 0.000 0.292 57 I C 0.551 176.502 176.117 -0.276 0.000 0.999 57 I CA -0.189 61.012 61.300 -0.165 0.000 1.310 57 I CB 0.681 38.633 38.000 -0.080 0.000 1.404 57 I HN 0.287 nan 8.210 nan 0.000 0.496 58 H N 3.706 122.794 119.070 0.029 0.000 2.821 58 H HA 0.583 5.139 4.556 -0.000 0.000 0.373 58 H C -0.780 174.559 175.328 0.018 0.000 1.165 58 H CA -0.987 55.062 56.048 0.001 0.000 1.154 58 H CB 2.149 31.894 29.762 -0.028 0.000 1.765 58 H HN 0.611 nan 8.280 nan 0.000 0.549 59 A N 1.330 124.214 122.820 0.106 0.000 2.302 59 A HA 0.232 4.552 4.320 -0.000 0.000 0.295 59 A C 1.284 178.811 177.584 -0.094 0.000 1.235 59 A CA -0.081 51.901 52.037 -0.092 0.000 0.876 59 A CB -0.053 18.908 19.000 -0.064 0.000 1.133 59 A HN 0.808 nan 8.150 nan 0.000 0.533 60 T N 0.198 114.646 114.554 -0.178 0.000 3.067 60 T HA 0.129 4.479 4.350 -0.000 0.000 0.261 60 T C 0.650 175.291 174.700 -0.098 0.000 1.110 60 T CA 0.897 62.929 62.100 -0.114 0.000 1.113 60 T CB -0.196 68.606 68.868 -0.112 0.000 0.917 60 T HN 0.580 nan 8.240 nan 0.000 0.499 61 K N 0.952 121.271 120.400 -0.135 0.000 2.340 61 K HA 0.530 4.850 4.320 -0.000 0.000 0.244 61 K C -0.677 175.905 176.600 -0.030 0.000 0.973 61 K CA -0.722 55.517 56.287 -0.081 0.000 0.828 61 K CB 1.692 34.129 32.500 -0.106 0.000 1.226 61 K HN -0.109 nan 8.250 nan 0.000 0.437 62 T N 2.181 116.741 114.554 0.010 0.000 2.916 62 T HA 0.150 4.500 4.350 -0.000 0.000 0.303 62 T C -0.075 174.644 174.700 0.033 0.000 1.025 62 T CA 0.003 62.131 62.100 0.045 0.000 1.142 62 T CB 0.009 68.899 68.868 0.037 0.000 0.947 62 T HN 0.206 nan 8.240 nan 0.000 0.544 63 L N 3.031 124.292 121.223 0.063 0.000 2.317 63 L HA 0.464 4.804 4.340 -0.000 0.000 0.281 63 L C 0.017 176.943 176.870 0.094 0.000 1.024 63 L CA -0.948 53.942 54.840 0.084 0.000 0.810 63 L CB 1.568 43.700 42.059 0.123 0.000 1.240 63 L HN 0.544 nan 8.230 nan 0.000 0.427 64 D N 1.402 121.855 120.400 0.089 0.000 2.427 64 D HA 0.176 4.816 4.640 -0.000 0.000 0.226 64 D C 0.898 177.245 176.300 0.079 0.000 1.076 64 D CA -0.596 53.449 54.000 0.075 0.000 0.849 64 D CB 1.164 41.996 40.800 0.055 0.000 1.052 64 D HN 0.436 nan 8.370 nan 0.000 0.515 65 R N 2.860 123.409 120.500 0.081 0.000 2.237 65 R HA -0.080 4.260 4.340 -0.000 0.000 0.219 65 R C 0.927 177.257 176.300 0.050 0.000 1.080 65 R CA 1.351 57.495 56.100 0.074 0.000 0.995 65 R CB -0.042 30.305 30.300 0.079 0.000 0.875 65 R HN 0.250 nan 8.270 nan 0.000 0.462 66 E N 0.909 121.137 120.200 0.047 0.000 2.153 66 E HA -0.144 4.206 4.350 -0.000 0.000 0.194 66 E C 1.446 178.061 176.600 0.023 0.000 0.988 66 E CA 1.673 58.093 56.400 0.034 0.000 0.811 66 E CB 0.004 29.724 29.700 0.032 0.000 0.746 66 E HN 0.591 nan 8.360 nan 0.000 0.466 67 E N -0.577 119.640 120.200 0.029 0.000 2.086 67 E HA 0.037 4.387 4.350 -0.000 0.000 0.190 67 E C 0.367 176.965 176.600 -0.004 0.000 0.975 67 E CA 0.506 56.918 56.400 0.021 0.000 0.813 67 E CB 0.459 30.183 29.700 0.040 0.000 0.768 67 E HN -0.133 nan 8.360 nan 0.000 0.457 68 R N -0.866 119.626 120.500 -0.014 0.000 2.508 68 R HA 0.349 4.689 4.340 -0.000 0.000 0.283 68 R C -0.409 175.826 176.300 -0.108 0.000 1.120 68 R CA -0.058 55.972 56.100 -0.118 0.000 0.958 68 R CB 1.674 31.840 30.300 -0.223 0.000 1.215 68 R HN 0.074 nan 8.270 nan 0.000 0.427 69 A N 2.565 125.314 122.820 -0.118 0.000 1.984 69 A HA 0.111 4.431 4.320 -0.000 0.000 0.214 69 A C 0.480 178.006 177.584 -0.096 0.000 1.173 69 A CA 0.955 52.958 52.037 -0.057 0.000 0.673 69 A CB 0.363 19.348 19.000 -0.024 0.000 0.830 69 A HN 0.590 nan 8.150 nan 0.000 0.453 70 Q N -2.050 117.600 119.800 -0.251 0.000 2.451 70 Q HA 0.624 4.964 4.340 -0.000 0.000 0.281 70 Q C -2.113 173.556 176.000 -0.551 0.000 1.099 70 Q CA -0.636 55.017 55.803 -0.249 0.000 0.806 70 Q CB 2.253 30.899 28.738 -0.154 0.000 1.419 70 Q HN 0.455 nan 8.270 nan 0.000 0.427 71 Y N -0.465 119.785 120.300 -0.084 0.000 2.361 71 Y HA 0.283 4.833 4.550 -0.000 0.000 0.328 71 Y C -0.467 175.277 175.900 -0.259 0.000 1.044 71 Y CA -0.787 57.236 58.100 -0.127 0.000 1.085 71 Y CB 2.256 40.649 38.460 -0.111 0.000 1.194 71 Y HN 0.384 nan 8.280 nan 0.000 0.438 72 T N 5.353 119.848 114.554 -0.098 0.000 2.749 72 T HA 0.600 4.950 4.350 -0.000 0.000 0.295 72 T C -0.197 174.339 174.700 -0.273 0.000 0.936 72 T CA -0.261 61.715 62.100 -0.206 0.000 1.060 72 T CB 0.059 68.852 68.868 -0.125 0.000 0.904 72 T HN 0.375 nan 8.240 nan 0.000 0.500 73 L N 2.720 123.612 121.223 -0.550 0.000 2.301 73 L HA 0.747 5.087 4.340 -0.000 0.000 0.264 73 L C -0.446 176.230 176.870 -0.324 0.000 1.016 73 L CA -1.298 53.225 54.840 -0.528 0.000 0.821 73 L CB 2.014 43.567 42.059 -0.844 0.000 1.346 73 L HN 0.480 nan 8.230 nan 0.000 0.429 74 M N 1.619 121.201 119.600 -0.030 0.000 2.243 74 M HA 0.647 5.127 4.480 -0.000 0.000 0.324 74 M C -0.843 175.618 176.300 0.269 0.000 1.031 74 M CA -0.233 55.148 55.300 0.135 0.000 0.949 74 M CB 1.711 34.354 32.600 0.072 0.000 1.615 74 M HN 0.560 nan 8.290 nan 0.000 0.430 75 A N 4.624 127.638 122.820 0.322 0.000 2.290 75 A HA 0.750 5.070 4.320 -0.000 0.000 0.310 75 A C -0.800 176.872 177.584 0.148 0.000 1.202 75 A CA -0.448 51.726 52.037 0.228 0.000 0.837 75 A CB 0.547 19.620 19.000 0.121 0.000 1.139 75 A HN 0.827 nan 8.150 nan 0.000 0.509 76 Q N -0.049 119.834 119.800 0.138 0.000 2.359 76 Q HA 0.769 5.109 4.340 -0.000 0.000 0.275 76 Q C -0.705 175.367 176.000 0.120 0.000 1.082 76 Q CA -0.439 55.426 55.803 0.103 0.000 0.849 76 Q CB 2.472 31.252 28.738 0.070 0.000 1.377 76 Q HN 1.024 nan 8.270 nan 0.000 0.452 77 A N 0.783 123.634 122.820 0.051 0.000 2.476 77 A HA 0.619 4.939 4.320 -0.000 0.000 0.280 77 A C -1.110 176.416 177.584 -0.098 0.000 1.081 77 A CA -0.617 51.389 52.037 -0.051 0.000 0.753 77 A CB 0.705 19.680 19.000 -0.041 0.000 1.248 77 A HN 0.549 nan 8.150 nan 0.000 0.424 78 V N -0.006 119.832 119.914 -0.126 0.000 2.667 78 V HA 0.648 4.768 4.120 -0.000 0.000 0.308 78 V C -0.116 175.897 176.094 -0.134 0.000 1.048 78 V CA -0.836 61.404 62.300 -0.099 0.000 0.928 78 V CB 1.796 33.584 31.823 -0.059 0.000 1.004 78 V HN 0.775 nan 8.190 nan 0.000 0.444 79 D N 2.438 122.777 120.400 -0.101 0.000 2.382 79 D HA 0.055 4.695 4.640 -0.000 0.000 0.259 79 D C 1.133 177.386 176.300 -0.078 0.000 1.224 79 D CA 0.263 54.206 54.000 -0.094 0.000 0.894 79 D CB 1.242 42.002 40.800 -0.067 0.000 1.127 79 D HN 0.767 nan 8.370 nan 0.000 0.487 80 R N 3.479 123.927 120.500 -0.087 0.000 2.113 80 R HA -0.191 4.149 4.340 -0.000 0.000 0.244 80 R C 1.028 177.301 176.300 -0.045 0.000 1.142 80 R CA 2.007 58.068 56.100 -0.066 0.000 0.953 80 R CB 0.072 30.331 30.300 -0.067 0.000 0.860 80 R HN 0.484 nan 8.270 nan 0.000 0.438 81 D N -1.108 119.266 120.400 -0.042 0.000 2.092 81 D HA -0.110 4.530 4.640 -0.000 0.000 0.203 81 D C 1.848 178.131 176.300 -0.027 0.000 0.978 81 D CA 2.255 56.236 54.000 -0.031 0.000 0.861 81 D CB -0.997 39.786 40.800 -0.028 0.000 1.005 81 D HN 0.441 nan 8.370 nan 0.000 0.450 82 T N -1.140 113.397 114.554 -0.029 0.000 2.977 82 T HA -0.199 4.151 4.350 -0.000 0.000 0.271 82 T C 1.123 175.808 174.700 -0.024 0.000 1.105 82 T CA 1.404 63.489 62.100 -0.024 0.000 1.116 82 T CB -0.277 68.577 68.868 -0.025 0.000 0.878 82 T HN 0.115 nan 8.240 nan 0.000 0.509 83 N N 0.184 118.865 118.700 -0.030 0.000 2.857 83 N HA -0.210 4.529 4.740 -0.000 0.000 0.242 83 N C -0.059 175.435 175.510 -0.028 0.000 0.983 83 N CA 0.976 54.008 53.050 -0.030 0.000 0.934 83 N CB -1.503 36.971 38.487 -0.021 0.000 1.115 83 N HN 0.655 nan 8.380 nan 0.000 0.593 84 R N 0.476 120.960 120.500 -0.027 0.000 2.738 84 R HA 0.235 4.575 4.340 -0.000 0.000 0.268 84 R C -2.081 174.201 176.300 -0.030 0.000 1.062 84 R CA -0.667 55.419 56.100 -0.024 0.000 1.158 84 R CB 0.181 30.468 30.300 -0.020 0.000 1.046 84 R HN 0.217 nan 8.270 nan 0.000 0.493 85 P HA 0.068 nan 4.420 nan 0.000 0.277 85 P C -0.225 177.057 177.300 -0.030 0.000 1.240 85 P CA 0.001 63.086 63.100 -0.025 0.000 0.798 85 P CB 0.828 32.522 31.700 -0.009 0.000 0.979 86 L N -0.576 120.624 121.223 -0.039 0.000 2.642 86 L HA 0.270 4.610 4.340 -0.000 0.000 0.233 86 L C 0.853 177.711 176.870 -0.020 0.000 1.077 86 L CA 0.531 55.346 54.840 -0.041 0.000 0.879 86 L CB 0.113 42.128 42.059 -0.074 0.000 1.151 86 L HN 0.314 nan 8.230 nan 0.000 0.495 87 E N 0.378 120.575 120.200 -0.005 0.000 2.343 87 E HA 0.437 4.787 4.350 -0.000 0.000 0.270 87 E C -2.451 174.161 176.600 0.020 0.000 0.895 87 E CA -1.920 54.489 56.400 0.014 0.000 0.767 87 E CB 1.776 31.496 29.700 0.032 0.000 1.248 87 E HN -0.187 nan 8.360 nan 0.000 0.440 88 P HA 0.314 nan 4.420 nan 0.000 0.276 88 P C -2.492 174.832 177.300 0.039 0.000 1.244 88 P CA -1.445 61.671 63.100 0.026 0.000 0.801 88 P CB -0.346 31.368 31.700 0.023 0.000 1.006 89 P HA 0.121 nan 4.420 nan 0.000 0.276 89 P C -0.546 176.793 177.300 0.064 0.000 1.235 89 P CA 0.085 63.220 63.100 0.058 0.000 0.772 89 P CB 0.574 32.305 31.700 0.052 0.000 0.871 90 S N 1.139 116.891 115.700 0.088 0.000 2.548 90 S HA 0.425 4.895 4.470 -0.000 0.000 0.286 90 S C -0.408 174.289 174.600 0.161 0.000 1.098 90 S CA -0.856 57.402 58.200 0.096 0.000 0.930 90 S CB 1.836 65.081 63.200 0.075 0.000 1.070 90 S HN 0.377 nan 8.310 nan 0.000 0.480 91 E N 0.670 120.946 120.200 0.128 0.000 2.374 91 E HA 0.586 4.936 4.350 -0.000 0.000 0.260 91 E C -0.697 176.050 176.600 0.245 0.000 1.101 91 E CA -0.347 56.131 56.400 0.131 0.000 0.907 91 E CB 0.637 30.355 29.700 0.031 0.000 1.014 91 E HN 0.591 nan 8.360 nan 0.000 0.427 92 F N -0.073 119.841 119.950 -0.060 0.000 2.741 92 F HA 0.542 5.069 4.527 -0.000 0.000 0.313 92 F C -1.525 174.205 175.800 -0.116 0.000 1.153 92 F CA -1.419 56.513 58.000 -0.114 0.000 0.931 92 F CB 0.834 39.742 39.000 -0.154 0.000 1.335 92 F HN 0.141 nan 8.300 nan 0.000 0.460 93 I N 2.044 122.502 120.570 -0.187 0.000 2.498 93 I HA 0.719 4.888 4.170 -0.000 0.000 0.290 93 I C -0.658 175.329 176.117 -0.217 0.000 1.032 93 I CA -1.156 59.987 61.300 -0.262 0.000 1.073 93 I CB 1.222 39.121 38.000 -0.168 0.000 1.251 93 I HN 0.782 nan 8.210 nan 0.000 0.426 94 V N 2.900 122.682 119.914 -0.220 0.000 2.472 94 V HA 0.626 4.746 4.120 -0.000 0.000 0.290 94 V C -0.260 175.813 176.094 -0.035 0.000 1.037 94 V CA -0.567 61.664 62.300 -0.115 0.000 0.908 94 V CB 1.432 33.158 31.823 -0.162 0.000 0.985 94 V HN 0.826 nan 8.190 nan 0.000 0.454 95 K N 3.955 124.310 120.400 -0.076 0.000 2.413 95 K HA 0.637 4.957 4.320 -0.000 0.000 0.257 95 K C -1.099 175.597 176.600 0.160 0.000 0.946 95 K CA -0.745 55.555 56.287 0.022 0.000 0.823 95 K CB 2.289 34.781 32.500 -0.013 0.000 1.109 95 K HN 0.690 nan 8.250 nan 0.000 0.427 96 V N 3.803 123.817 119.914 0.167 0.000 2.439 96 V HA 0.024 4.144 4.120 -0.000 0.000 0.271 96 V C 0.439 176.594 176.094 0.102 0.000 1.040 96 V CA -0.402 62.005 62.300 0.178 0.000 1.002 96 V CB 0.681 32.613 31.823 0.181 0.000 1.000 96 V HN 0.749 nan 8.190 nan 0.000 0.477 97 Q N 3.396 123.243 119.800 0.078 0.000 2.313 97 Q HA 0.109 4.449 4.340 -0.000 0.000 0.266 97 Q C -0.190 175.784 176.000 -0.043 0.000 0.989 97 Q CA -0.513 55.223 55.803 -0.112 0.000 0.890 97 Q CB 0.892 29.552 28.738 -0.129 0.000 1.200 97 Q HN 0.845 nan 8.270 nan 0.000 0.396 98 D N 3.636 124.005 120.400 -0.052 0.000 2.382 98 D HA 0.239 4.879 4.640 -0.000 0.000 0.245 98 D C -0.856 175.558 176.300 0.191 0.000 1.120 98 D CA -0.023 54.062 54.000 0.142 0.000 0.890 98 D CB 0.612 41.569 40.800 0.261 0.000 1.201 98 D HN 0.555 nan 8.370 nan 0.000 0.433 99 I N 2.511 123.163 120.570 0.136 0.000 2.740 99 I HA 0.225 4.395 4.170 -0.000 0.000 0.303 99 I C -0.537 175.633 176.117 0.088 0.000 1.044 99 I CA -1.059 60.309 61.300 0.114 0.000 1.064 99 I CB 1.791 39.846 38.000 0.092 0.000 1.249 99 I HN 0.357 nan 8.210 nan 0.000 0.433 100 N N 4.215 122.955 118.700 0.066 0.000 2.663 100 N HA 0.065 4.805 4.740 -0.000 0.000 0.250 100 N C -0.363 175.168 175.510 0.034 0.000 1.129 100 N CA -0.211 52.864 53.050 0.042 0.000 0.995 100 N CB 0.086 38.589 38.487 0.026 0.000 1.324 100 N HN 0.446 nan 8.380 nan 0.000 0.512 101 D N 0.240 120.661 120.400 0.035 0.000 2.479 101 D HA 0.107 4.747 4.640 -0.000 0.000 0.218 101 D C -0.621 175.692 176.300 0.021 0.000 1.177 101 D CA -0.156 53.861 54.000 0.028 0.000 0.830 101 D CB -0.256 40.564 40.800 0.033 0.000 1.014 101 D HN 0.208 nan 8.370 nan 0.000 0.503 102 N N 1.628 120.338 118.700 0.017 0.000 2.258 102 N HA 0.345 5.085 4.740 -0.000 0.000 0.299 102 N C -2.990 172.520 175.510 -0.000 0.000 1.047 102 N CA -1.177 51.878 53.050 0.009 0.000 0.814 102 N CB 3.261 41.753 38.487 0.008 0.000 1.413 102 N HN -0.028 nan 8.380 nan 0.000 0.478 103 P HA 0.374 nan 4.420 nan 0.000 0.290 103 P C -2.797 174.488 177.300 -0.026 0.000 1.275 103 P CA -1.710 61.384 63.100 -0.008 0.000 0.841 103 P CB 0.713 32.416 31.700 0.006 0.000 1.042 104 P HA 0.178 nan 4.420 nan 0.000 0.268 104 P C -0.489 176.751 177.300 -0.101 0.000 1.205 104 P CA 0.500 63.534 63.100 -0.110 0.000 0.771 104 P CB 0.644 32.240 31.700 -0.174 0.000 0.858 105 E N 1.643 121.769 120.200 -0.124 0.000 2.256 105 E HA 0.408 4.758 4.350 -0.000 0.000 0.268 105 E C -1.094 175.457 176.600 -0.083 0.000 0.877 105 E CA -0.707 55.665 56.400 -0.047 0.000 0.757 105 E CB 0.959 30.656 29.700 -0.005 0.000 1.183 105 E HN 0.219 nan 8.360 nan 0.000 0.418 106 F N 4.039 124.044 119.950 0.092 0.000 2.412 106 F HA 0.140 4.667 4.527 -0.000 0.000 0.348 106 F C 1.518 177.361 175.800 0.071 0.000 1.102 106 F CA -0.224 57.859 58.000 0.138 0.000 1.196 106 F CB 0.708 39.827 39.000 0.198 0.000 1.144 106 F HN 0.525 nan 8.300 nan 0.000 0.541 107 L N 1.655 123.055 121.223 0.295 0.000 1.971 107 L HA -0.215 4.125 4.340 -0.000 0.000 0.215 107 L C 0.229 176.948 176.870 -0.251 0.000 1.072 107 L CA 1.482 56.334 54.840 0.020 0.000 0.758 107 L CB -0.675 41.403 42.059 0.032 0.000 0.889 107 L HN 0.628 nan 8.230 nan 0.000 0.433 108 H N -1.411 117.598 119.070 -0.102 0.000 2.573 108 H HA 0.259 4.815 4.556 -0.000 0.000 0.351 108 H C -0.147 174.983 175.328 -0.331 0.000 1.163 108 H CA -0.853 55.007 56.048 -0.314 0.000 1.205 108 H CB 0.865 30.297 29.762 -0.549 0.000 1.605 108 H HN -0.017 nan 8.280 nan 0.000 0.525 109 E N 1.040 121.205 120.200 -0.059 0.000 2.496 109 E HA 0.323 4.673 4.350 -0.000 0.000 0.202 109 E C -0.627 175.907 176.600 -0.111 0.000 1.021 109 E CA -0.101 56.273 56.400 -0.045 0.000 1.015 109 E CB 0.486 30.209 29.700 0.037 0.000 1.102 109 E HN 0.512 nan 8.360 nan 0.000 0.452 110 I N 0.909 121.345 120.570 -0.224 0.000 2.654 110 I HA 0.260 4.430 4.170 -0.000 0.000 0.282 110 I C -1.749 174.146 176.117 -0.370 0.000 1.258 110 I CA -0.740 60.419 61.300 -0.236 0.000 1.088 110 I CB 0.903 38.816 38.000 -0.146 0.000 1.316 110 I HN -0.056 nan 8.210 nan 0.000 0.448 111 Y N 5.374 125.527 120.300 -0.244 0.000 2.352 111 Y HA 0.520 5.070 4.550 -0.000 0.000 0.326 111 Y C 0.164 175.821 175.900 -0.405 0.000 1.166 111 Y CA -0.324 57.647 58.100 -0.215 0.000 1.182 111 Y CB 1.202 39.578 38.460 -0.140 0.000 1.216 111 Y HN 0.335 nan 8.280 nan 0.000 0.474 112 H N 1.903 121.005 119.070 0.053 0.000 2.762 112 H HA 0.679 5.235 4.556 -0.000 0.000 0.310 112 H C -0.822 174.500 175.328 -0.011 0.000 1.004 112 H CA -0.587 55.456 56.048 -0.009 0.000 1.267 112 H CB 1.096 30.835 29.762 -0.038 0.000 1.437 112 H HN 0.762 nan 8.280 nan 0.000 0.498 113 A N 3.776 126.613 122.820 0.029 0.000 2.350 113 A HA 0.597 4.917 4.320 -0.000 0.000 0.318 113 A C -0.239 177.343 177.584 -0.003 0.000 1.132 113 A CA -0.908 51.126 52.037 -0.005 0.000 0.811 113 A CB 1.502 20.458 19.000 -0.074 0.000 1.313 113 A HN 0.879 nan 8.150 nan 0.000 0.454 114 N N -1.408 117.295 118.700 0.005 0.000 2.331 114 N HA 0.594 5.334 4.740 -0.000 0.000 0.280 114 N C -1.662 173.863 175.510 0.025 0.000 1.155 114 N CA -0.657 52.404 53.050 0.019 0.000 0.822 114 N CB 2.239 40.740 38.487 0.023 0.000 1.619 114 N HN 0.943 nan 8.380 nan 0.000 0.476 115 V N 0.764 120.701 119.914 0.039 0.000 2.891 115 V HA 0.657 4.777 4.120 -0.000 0.000 0.304 115 V C -2.669 173.441 176.094 0.028 0.000 1.171 115 V CA -1.885 60.438 62.300 0.038 0.000 0.943 115 V CB 2.399 34.262 31.823 0.066 0.000 1.037 115 V HN 0.812 nan 8.190 nan 0.000 0.427 116 P HA 0.068 nan 4.420 nan 0.000 0.265 116 P C 0.747 178.046 177.300 -0.001 0.000 1.193 116 P CA 0.568 63.673 63.100 0.008 0.000 0.765 116 P CB 0.845 32.546 31.700 0.003 0.000 0.823 117 E N 3.987 124.190 120.200 0.005 0.000 2.103 117 E HA -0.285 4.065 4.350 -0.000 0.000 0.229 117 E C 1.382 177.972 176.600 -0.018 0.000 1.061 117 E CA 1.952 58.352 56.400 0.001 0.000 0.916 117 E CB -0.048 29.658 29.700 0.010 0.000 0.806 117 E HN 0.459 nan 8.360 nan 0.000 0.489 118 R N 0.647 121.138 120.500 -0.015 0.000 2.391 118 R HA 0.229 4.569 4.340 -0.000 0.000 0.249 118 R C 0.254 176.535 176.300 -0.030 0.000 0.957 118 R CA -0.059 56.028 56.100 -0.022 0.000 1.093 118 R CB 0.169 30.461 30.300 -0.013 0.000 1.156 118 R HN -0.093 nan 8.270 nan 0.000 0.526 119 S N 2.240 117.919 115.700 -0.034 0.000 2.558 119 S HA -0.095 4.375 4.470 -0.000 0.000 0.297 119 S C 0.117 174.690 174.600 -0.046 0.000 1.283 119 S CA 0.151 58.330 58.200 -0.035 0.000 1.044 119 S CB 0.128 63.306 63.200 -0.036 0.000 0.789 119 S HN 0.405 nan 8.310 nan 0.000 0.500 120 N N 0.651 119.329 118.700 -0.037 0.000 2.508 120 N HA 0.181 4.921 4.740 -0.000 0.000 0.264 120 N C -0.118 175.361 175.510 -0.051 0.000 1.216 120 N CA -0.227 52.799 53.050 -0.039 0.000 0.943 120 N CB 0.553 39.024 38.487 -0.028 0.000 1.113 120 N HN 0.471 nan 8.380 nan 0.000 0.447 121 V N 1.686 121.565 119.914 -0.058 0.000 2.681 121 V HA 0.259 4.379 4.120 -0.000 0.000 0.306 121 V C 1.283 177.351 176.094 -0.043 0.000 1.077 121 V CA 1.477 63.739 62.300 -0.064 0.000 1.224 121 V CB -0.235 31.550 31.823 -0.063 0.000 0.879 121 V HN 0.948 nan 8.190 nan 0.000 0.494 122 G N 3.435 112.212 108.800 -0.038 0.000 2.284 122 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.216 122 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.216 122 G C 0.422 175.316 174.900 -0.010 0.000 1.009 122 G CA 0.072 45.161 45.100 -0.019 0.000 0.625 122 G HN 1.336 nan 8.290 nan 0.000 0.501 123 T N 2.634 117.179 114.554 -0.015 0.000 2.891 123 T HA 0.403 4.753 4.350 -0.000 0.000 0.296 123 T C 1.022 175.728 174.700 0.010 0.000 1.025 123 T CA 0.981 63.078 62.100 -0.006 0.000 1.149 123 T CB 0.926 69.788 68.868 -0.010 0.000 1.007 123 T HN 1.423 nan 8.240 nan 0.000 0.528 124 S N 2.444 118.149 115.700 0.008 0.000 2.584 124 S HA 0.377 4.847 4.470 -0.000 0.000 0.273 124 S C 0.899 175.508 174.600 0.015 0.000 1.311 124 S CA -0.952 57.255 58.200 0.011 0.000 1.034 124 S CB 1.232 64.429 63.200 -0.006 0.000 0.939 124 S HN 0.397 nan 8.310 nan 0.000 0.513 125 V N 2.590 122.512 119.914 0.013 0.000 2.854 125 V HA 0.511 4.631 4.120 -0.000 0.000 0.236 125 V C 0.584 176.651 176.094 -0.045 0.000 1.157 125 V CA 0.263 62.564 62.300 0.003 0.000 1.187 125 V CB -0.382 31.450 31.823 0.015 0.000 0.949 125 V HN 0.904 nan 8.190 nan 0.000 0.488 126 I N -0.224 120.296 120.570 -0.083 0.000 2.771 126 I HA 0.282 4.452 4.170 -0.000 0.000 0.291 126 I C -1.604 174.408 176.117 -0.176 0.000 1.527 126 I CA -0.473 60.750 61.300 -0.128 0.000 1.024 126 I CB 2.112 40.015 38.000 -0.163 0.000 1.388 126 I HN 0.037 nan 8.210 nan 0.000 0.447 127 Q N 5.297 124.992 119.800 -0.176 0.000 2.293 127 Q HA 0.410 4.750 4.340 -0.000 0.000 0.263 127 Q C -1.091 174.711 176.000 -0.331 0.000 1.002 127 Q CA -0.149 55.536 55.803 -0.198 0.000 0.910 127 Q CB 1.459 30.125 28.738 -0.121 0.000 1.185 127 Q HN 0.459 nan 8.270 nan 0.000 0.401 128 V N 0.685 120.376 119.914 -0.371 0.000 2.487 128 V HA 0.821 4.941 4.120 -0.000 0.000 0.298 128 V C -0.313 175.701 176.094 -0.133 0.000 1.028 128 V CA -0.801 61.254 62.300 -0.409 0.000 0.860 128 V CB 1.645 33.137 31.823 -0.552 0.000 0.991 128 V HN 0.745 nan 8.190 nan 0.000 0.427 129 T N 1.712 116.336 114.554 0.116 0.000 2.876 129 T HA 0.876 5.226 4.350 -0.000 0.000 0.289 129 T C -0.179 174.604 174.700 0.138 0.000 1.014 129 T CA -0.207 61.978 62.100 0.143 0.000 0.986 129 T CB 1.748 70.664 68.868 0.081 0.000 1.021 129 T HN 1.595 nan 8.240 nan 0.000 0.458 130 A N 2.494 125.240 122.820 -0.122 0.000 2.276 130 A HA 0.712 5.032 4.320 -0.000 0.000 0.316 130 A C 0.642 178.141 177.584 -0.141 0.000 1.229 130 A CA -0.793 51.001 52.037 -0.406 0.000 0.851 130 A CB 0.225 18.706 19.000 -0.866 0.000 1.165 130 A HN 1.200 nan 8.150 nan 0.000 0.513 131 S N 1.434 117.079 115.700 -0.092 0.000 2.592 131 S HA 0.487 4.957 4.470 -0.000 0.000 0.271 131 S C -0.532 174.023 174.600 -0.075 0.000 1.326 131 S CA -0.199 57.969 58.200 -0.054 0.000 1.024 131 S CB 1.136 64.320 63.200 -0.028 0.000 0.921 131 S HN 0.758 nan 8.310 nan 0.000 0.527 132 D N 0.068 120.436 120.400 -0.054 0.000 2.855 132 D HA 0.559 5.199 4.640 -0.000 0.000 0.241 132 D C 0.394 176.679 176.300 -0.024 0.000 1.277 132 D CA -0.411 53.558 54.000 -0.051 0.000 0.918 132 D CB 1.387 42.145 40.800 -0.069 0.000 1.462 132 D HN 0.540 nan 8.370 nan 0.000 0.559 133 A N 3.664 126.476 122.820 -0.014 0.000 2.168 133 A HA 0.017 4.337 4.320 -0.000 0.000 0.215 133 A C 0.851 178.442 177.584 0.012 0.000 1.152 133 A CA 0.672 52.710 52.037 0.000 0.000 0.716 133 A CB -0.295 18.707 19.000 0.004 0.000 0.794 133 A HN 0.663 nan 8.150 nan 0.000 0.465 134 D N -0.053 120.355 120.400 0.013 0.000 2.398 134 D HA 0.107 4.747 4.640 -0.000 0.000 0.264 134 D C -0.671 175.652 176.300 0.038 0.000 1.263 134 D CA -0.129 53.889 54.000 0.031 0.000 1.037 134 D CB 0.210 41.028 40.800 0.030 0.000 1.101 134 D HN 0.082 nan 8.370 nan 0.000 0.551 135 D N 0.383 120.824 120.400 0.067 0.000 2.374 135 D HA 0.091 4.731 4.640 -0.000 0.000 0.240 135 D C -1.489 174.844 176.300 0.055 0.000 1.229 135 D CA -1.791 52.260 54.000 0.084 0.000 0.895 135 D CB 1.099 41.998 40.800 0.164 0.000 1.046 135 D HN -0.022 nan 8.370 nan 0.000 0.498 136 P HA -0.100 nan 4.420 nan 0.000 0.220 136 P C 1.142 178.449 177.300 0.012 0.000 1.152 136 P CA 0.682 63.786 63.100 0.007 0.000 0.812 136 P CB 0.340 32.044 31.700 0.007 0.000 0.792 137 T N 0.104 114.683 114.554 0.043 0.000 2.520 137 T HA -0.224 4.126 4.350 -0.000 0.000 0.258 137 T C 1.810 176.553 174.700 0.072 0.000 1.125 137 T CA 1.849 63.986 62.100 0.061 0.000 1.206 137 T CB -1.332 67.587 68.868 0.085 0.000 0.864 137 T HN 0.138 nan 8.240 nan 0.000 0.400 138 Y N 1.920 122.223 120.300 0.006 0.000 2.176 138 Y HA 0.243 4.793 4.550 -0.000 0.000 0.291 138 Y C 2.055 177.945 175.900 -0.016 0.000 1.122 138 Y CA 1.104 59.202 58.100 -0.003 0.000 1.128 138 Y CB -0.892 37.571 38.460 0.005 0.000 1.005 138 Y HN 0.199 nan 8.280 nan 0.000 0.509 139 G N 0.253 108.723 108.800 -0.550 0.000 3.142 139 G HA2 0.102 4.062 3.960 -0.000 0.000 0.178 139 G HA3 0.102 4.062 3.960 -0.000 0.000 0.178 139 G C -0.081 174.564 174.900 -0.425 0.000 1.941 139 G CA 0.288 44.881 45.100 -0.844 0.000 0.902 139 G HN 0.588 nan 8.290 nan 0.000 0.517 140 N N -2.327 116.235 118.700 -0.230 0.000 2.804 140 N HA -0.094 4.646 4.740 -0.000 0.000 0.190 140 N C 0.786 176.244 175.510 -0.087 0.000 1.303 140 N CA 0.832 53.798 53.050 -0.139 0.000 2.109 140 N CB -0.990 37.411 38.487 -0.144 0.000 1.106 140 N HN 0.158 nan 8.380 nan 0.000 0.740 141 S N -0.442 115.216 115.700 -0.070 0.000 2.603 141 S HA 0.328 4.798 4.470 -0.000 0.000 0.229 141 S C 1.371 175.951 174.600 -0.033 0.000 0.972 141 S CA 0.619 58.800 58.200 -0.031 0.000 0.935 141 S CB 0.137 63.340 63.200 0.005 0.000 0.769 141 S HN 0.674 nan 8.310 nan 0.000 0.536 142 A N 0.754 123.546 122.820 -0.047 0.000 2.498 142 A HA 0.329 4.649 4.320 -0.000 0.000 0.238 142 A C 0.654 178.200 177.584 -0.063 0.000 1.225 142 A CA -0.359 51.649 52.037 -0.047 0.000 0.978 142 A CB 0.188 19.171 19.000 -0.028 0.000 1.142 142 A HN 0.302 nan 8.150 nan 0.000 0.552 143 K N 1.486 121.846 120.400 -0.066 0.000 2.315 143 K HA 0.371 4.691 4.320 -0.000 0.000 0.291 143 K C -1.192 175.352 176.600 -0.094 0.000 1.074 143 K CA -0.279 55.968 56.287 -0.067 0.000 0.936 143 K CB 0.038 32.508 32.500 -0.051 0.000 1.049 143 K HN 0.112 nan 8.250 nan 0.000 0.471 144 L N 4.996 126.131 121.223 -0.147 0.000 2.307 144 L HA 0.368 4.708 4.340 -0.000 0.000 0.282 144 L C -0.628 176.040 176.870 -0.336 0.000 1.051 144 L CA -0.524 54.148 54.840 -0.280 0.000 0.804 144 L CB 1.758 43.587 42.059 -0.383 0.000 1.197 144 L HN 0.363 nan 8.230 nan 0.000 0.431 145 V N 4.021 123.717 119.914 -0.363 0.000 2.540 145 V HA 0.404 4.524 4.120 -0.000 0.000 0.302 145 V C -0.972 174.902 176.094 -0.367 0.000 1.035 145 V CA -0.799 61.334 62.300 -0.280 0.000 0.873 145 V CB 1.673 33.419 31.823 -0.129 0.000 0.992 145 V HN 0.463 nan 8.190 nan 0.000 0.428 146 Y N 2.078 122.406 120.300 0.048 0.000 2.335 146 Y HA 0.574 5.124 4.550 -0.000 0.000 0.339 146 Y C 0.785 176.724 175.900 0.065 0.000 0.987 146 Y CA -0.180 57.973 58.100 0.089 0.000 1.140 146 Y CB 1.659 40.185 38.460 0.111 0.000 1.173 146 Y HN 0.573 nan 8.280 nan 0.000 0.486 147 S N 3.688 119.515 115.700 0.212 0.000 2.621 147 S HA 0.533 5.003 4.470 -0.000 0.000 0.302 147 S C -0.860 173.818 174.600 0.131 0.000 1.093 147 S CA -0.829 57.452 58.200 0.133 0.000 1.017 147 S CB 1.733 64.982 63.200 0.082 0.000 1.077 147 S HN 0.624 nan 8.310 nan 0.000 0.517 148 I N 2.734 123.360 120.570 0.093 0.000 2.315 148 I HA 0.240 4.410 4.170 -0.000 0.000 0.291 148 I C -0.204 175.955 176.117 0.070 0.000 1.006 148 I CA -0.376 60.971 61.300 0.077 0.000 1.265 148 I CB 0.630 38.678 38.000 0.080 0.000 1.387 148 I HN 0.528 nan 8.210 nan 0.000 0.475 149 L N 6.209 127.470 121.223 0.063 0.000 2.347 149 L HA 0.355 4.694 4.340 -0.000 0.000 0.196 149 L C 0.353 177.260 176.870 0.062 0.000 1.072 149 L CA 1.273 56.147 54.840 0.058 0.000 0.817 149 L CB -0.345 41.746 42.059 0.053 0.000 1.029 149 L HN 0.500 nan 8.230 nan 0.000 0.478 150 E N -0.921 119.319 120.200 0.066 0.000 2.212 150 E HA 0.606 4.956 4.350 -0.000 0.000 0.268 150 E C 0.262 176.936 176.600 0.124 0.000 0.902 150 E CA 0.149 56.603 56.400 0.090 0.000 0.779 150 E CB 1.499 31.244 29.700 0.076 0.000 1.172 150 E HN 0.202 nan 8.360 nan 0.000 0.409 151 G N 2.117 111.038 108.800 0.201 0.000 2.227 151 G HA2 -0.182 3.778 3.960 -0.000 0.000 0.168 151 G HA3 -0.182 3.778 3.960 -0.000 0.000 0.168 151 G C -0.186 174.971 174.900 0.429 0.000 1.006 151 G CA -0.142 45.156 45.100 0.329 0.000 0.684 151 G HN 0.414 nan 8.290 nan 0.000 0.489 152 Q N 0.322 120.271 119.800 0.248 0.000 2.266 152 Q HA 0.704 5.044 4.340 -0.000 0.000 0.261 152 Q C -2.077 173.913 176.000 -0.017 0.000 0.985 152 Q CA -1.964 53.911 55.803 0.120 0.000 0.873 152 Q CB 2.323 31.103 28.738 0.069 0.000 1.306 152 Q HN 0.139 nan 8.270 nan 0.000 0.447 153 P HA 0.069 nan 4.420 nan 0.000 0.249 153 P C -0.523 176.594 177.300 -0.305 0.000 1.583 153 P CA 0.170 63.117 63.100 -0.254 0.000 0.988 153 P CB -0.007 31.512 31.700 -0.301 0.000 1.530 154 Y N -0.674 119.624 120.300 -0.003 0.000 2.397 154 Y HA 0.163 4.713 4.550 -0.000 0.000 0.292 154 Y C 0.990 176.547 175.900 -0.571 0.000 1.115 154 Y CA 0.508 58.451 58.100 -0.262 0.000 1.208 154 Y CB 0.008 38.372 38.460 -0.160 0.000 1.046 154 Y HN -0.143 nan 8.280 nan 0.000 0.552 155 F N -1.369 118.626 119.950 0.076 0.000 2.629 155 F HA 0.494 5.021 4.527 -0.000 0.000 0.316 155 F C -0.101 175.703 175.800 0.006 0.000 1.081 155 F CA -1.459 56.550 58.000 0.015 0.000 0.954 155 F CB 1.604 40.608 39.000 0.006 0.000 1.337 155 F HN -0.356 nan 8.300 nan 0.000 0.474 156 S N 0.155 115.977 115.700 0.204 0.000 2.677 156 S HA 0.888 5.358 4.470 -0.000 0.000 0.304 156 S C -1.606 173.049 174.600 0.092 0.000 1.108 156 S CA -0.813 57.453 58.200 0.111 0.000 0.944 156 S CB 1.972 65.207 63.200 0.058 0.000 1.127 156 S HN 0.705 nan 8.310 nan 0.000 0.511 157 V N 0.770 120.723 119.914 0.065 0.000 2.577 157 V HA 0.462 4.582 4.120 -0.000 0.000 0.303 157 V C -0.622 175.506 176.094 0.056 0.000 1.042 157 V CA -0.684 61.642 62.300 0.043 0.000 0.872 157 V CB 1.525 33.369 31.823 0.034 0.000 0.998 157 V HN 1.094 nan 8.190 nan 0.000 0.423 158 E N 4.121 124.342 120.200 0.036 0.000 2.493 158 E HA 0.233 4.583 4.350 -0.000 0.000 0.255 158 E C 1.323 177.989 176.600 0.111 0.000 0.999 158 E CA 0.704 57.135 56.400 0.052 0.000 0.934 158 E CB 1.354 31.070 29.700 0.027 0.000 0.940 158 E HN 0.890 nan 8.360 nan 0.000 0.473 159 A N 5.036 127.919 122.820 0.105 0.000 1.896 159 A HA -0.331 3.989 4.320 -0.000 0.000 0.220 159 A C 1.811 179.509 177.584 0.190 0.000 1.206 159 A CA 2.144 54.257 52.037 0.126 0.000 0.647 159 A CB -0.388 18.651 19.000 0.064 0.000 0.828 159 A HN 0.796 nan 8.150 nan 0.000 0.455 160 Q N -1.559 118.336 119.800 0.157 0.000 2.324 160 Q HA -0.043 4.297 4.340 -0.000 0.000 0.207 160 Q C 2.021 178.181 176.000 0.267 0.000 0.928 160 Q CA 1.546 57.464 55.803 0.193 0.000 0.890 160 Q CB -1.219 27.577 28.738 0.097 0.000 1.001 160 Q HN 0.741 nan 8.270 nan 0.000 0.517 161 T N -0.973 113.667 114.554 0.142 0.000 2.962 161 T HA 0.064 4.414 4.350 -0.000 0.000 0.270 161 T C 1.499 176.169 174.700 -0.051 0.000 1.088 161 T CA 1.314 63.453 62.100 0.065 0.000 1.127 161 T CB -0.541 68.339 68.868 0.019 0.000 0.883 161 T HN 0.607 nan 8.240 nan 0.000 0.493 162 G N 2.201 110.922 108.800 -0.133 0.000 2.198 162 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.260 162 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.260 162 G C 0.103 174.810 174.900 -0.321 0.000 1.025 162 G CA 0.320 45.060 45.100 -0.600 0.000 0.769 162 G HN 1.183 nan 8.290 nan 0.000 0.507 163 I N -1.660 118.818 120.570 -0.152 0.000 2.353 163 I HA 0.727 4.897 4.170 -0.000 0.000 0.293 163 I C 0.300 176.371 176.117 -0.076 0.000 0.992 163 I CA -1.210 60.020 61.300 -0.117 0.000 1.268 163 I CB 1.157 39.113 38.000 -0.072 0.000 1.387 163 I HN -0.016 nan 8.210 nan 0.000 0.478 164 I N 6.835 127.353 120.570 -0.086 0.000 2.325 164 I HA 0.395 4.565 4.170 -0.000 0.000 0.291 164 I C 0.156 176.291 176.117 0.030 0.000 1.019 164 I CA -0.405 60.874 61.300 -0.035 0.000 1.302 164 I CB 0.771 38.709 38.000 -0.103 0.000 1.401 164 I HN 0.655 nan 8.210 nan 0.000 0.485 165 R N 3.056 123.609 120.500 0.089 0.000 2.803 165 R HA 0.540 4.880 4.340 -0.000 0.000 0.276 165 R C -0.377 176.020 176.300 0.161 0.000 0.978 165 R CA -0.930 55.230 56.100 0.099 0.000 0.939 165 R CB 1.237 31.560 30.300 0.039 0.000 1.179 165 R HN 0.624 nan 8.270 nan 0.000 0.472 166 T N -1.645 112.958 114.554 0.082 0.000 2.932 166 T HA 0.300 4.650 4.350 -0.000 0.000 0.312 166 T C 0.620 175.236 174.700 -0.140 0.000 1.071 166 T CA -0.192 61.822 62.100 -0.144 0.000 1.128 166 T CB 1.057 69.817 68.868 -0.181 0.000 0.984 166 T HN 0.742 nan 8.240 nan 0.000 0.549 167 A N 2.413 125.094 122.820 -0.231 0.000 2.843 167 A HA 0.611 4.931 4.320 -0.000 0.000 0.248 167 A C -0.524 176.968 177.584 -0.153 0.000 0.904 167 A CA -0.520 51.435 52.037 -0.137 0.000 1.091 167 A CB -0.071 18.881 19.000 -0.080 0.000 1.208 167 A HN 0.710 nan 8.150 nan 0.000 0.476 168 L N 0.538 121.660 121.223 -0.169 0.000 2.666 168 L HA 0.524 4.864 4.340 -0.000 0.000 0.259 168 L C -2.644 174.156 176.870 -0.117 0.000 0.919 168 L CA -0.942 53.814 54.840 -0.140 0.000 0.927 168 L CB 2.336 44.297 42.059 -0.164 0.000 1.423 168 L HN 0.159 nan 8.230 nan 0.000 0.426 169 P HA 0.184 nan 4.420 nan 0.000 0.297 169 P C -0.775 176.494 177.300 -0.051 0.000 1.303 169 P CA -0.303 62.761 63.100 -0.060 0.000 0.753 169 P CB 0.293 31.967 31.700 -0.043 0.000 1.281 170 N N -1.232 117.446 118.700 -0.036 0.000 2.903 170 N HA -0.229 4.511 4.740 -0.000 0.000 0.296 170 N C -0.095 175.405 175.510 -0.017 0.000 1.037 170 N CA 0.255 53.292 53.050 -0.022 0.000 0.841 170 N CB -1.412 37.068 38.487 -0.012 0.000 0.958 170 N HN 0.441 nan 8.380 nan 0.000 0.605 171 M N 1.947 121.527 119.600 -0.034 0.000 3.590 171 M HA 0.012 4.492 4.480 -0.000 0.000 0.214 171 M C 0.251 176.552 176.300 0.002 0.000 1.306 171 M CA -0.551 54.731 55.300 -0.029 0.000 1.479 171 M CB -0.067 32.465 32.600 -0.112 0.000 1.083 171 M HN 0.264 nan 8.290 nan 0.000 0.617 172 D N 0.702 121.114 120.400 0.020 0.000 2.506 172 D HA -0.150 4.490 4.640 -0.000 0.000 0.234 172 D C 0.678 177.010 176.300 0.054 0.000 1.143 172 D CA 0.421 54.438 54.000 0.028 0.000 0.871 172 D CB 0.799 41.614 40.800 0.025 0.000 1.190 172 D HN 0.571 nan 8.370 nan 0.000 0.459 173 R N 2.419 122.949 120.500 0.051 0.000 2.062 173 R HA -0.143 4.197 4.340 -0.000 0.000 0.229 173 R C 1.802 178.137 176.300 0.058 0.000 1.128 173 R CA 1.188 57.331 56.100 0.071 0.000 0.960 173 R CB -0.061 30.271 30.300 0.053 0.000 0.855 173 R HN 0.620 nan 8.270 nan 0.000 0.432 174 E N 0.619 120.840 120.200 0.036 0.000 2.170 174 E HA -0.375 3.975 4.350 -0.000 0.000 0.229 174 E C 1.801 178.413 176.600 0.020 0.000 1.074 174 E CA 1.891 58.305 56.400 0.022 0.000 0.930 174 E CB -0.509 29.202 29.700 0.019 0.000 0.806 174 E HN 0.501 nan 8.360 nan 0.000 0.478 175 A N 1.508 124.351 122.820 0.038 0.000 2.459 175 A HA -0.272 4.048 4.320 -0.000 0.000 0.242 175 A C 1.319 178.893 177.584 -0.018 0.000 1.846 175 A CA 1.843 53.905 52.037 0.041 0.000 1.011 175 A CB -0.450 18.612 19.000 0.103 0.000 0.686 175 A HN 0.135 nan 8.150 nan 0.000 0.510 176 K N 0.114 120.477 120.400 -0.062 0.000 2.270 176 K HA 0.209 4.529 4.320 -0.000 0.000 0.255 176 K C 1.196 177.636 176.600 -0.266 0.000 0.936 176 K CA 0.152 56.259 56.287 -0.300 0.000 0.809 176 K CB 1.595 33.618 32.500 -0.794 0.000 1.131 176 K HN 0.643 nan 8.250 nan 0.000 0.427 177 E N 3.174 123.238 120.200 -0.226 0.000 2.017 177 E HA -0.193 4.157 4.350 -0.000 0.000 0.193 177 E C -0.498 176.025 176.600 -0.129 0.000 0.997 177 E CA 1.373 57.696 56.400 -0.129 0.000 0.804 177 E CB -0.026 29.623 29.700 -0.085 0.000 0.757 177 E HN 0.697 nan 8.360 nan 0.000 0.448 178 E N -0.834 119.225 120.200 -0.234 0.000 2.291 178 E HA 0.400 4.750 4.350 -0.000 0.000 0.276 178 E C -1.584 174.769 176.600 -0.412 0.000 0.896 178 E CA -0.849 55.427 56.400 -0.206 0.000 0.774 178 E CB 0.728 30.319 29.700 -0.182 0.000 1.227 178 E HN 0.001 nan 8.360 nan 0.000 0.413 179 Y N 1.226 121.366 120.300 -0.266 0.000 2.304 179 Y HA 0.279 4.829 4.550 -0.000 0.000 0.328 179 Y C -0.180 175.466 175.900 -0.424 0.000 1.123 179 Y CA -0.225 57.725 58.100 -0.250 0.000 1.218 179 Y CB 1.024 39.467 38.460 -0.030 0.000 1.207 179 Y HN 0.574 nan 8.280 nan 0.000 0.495 180 H N 1.353 120.435 119.070 0.020 0.000 2.638 180 H HA 0.487 5.043 4.556 -0.000 0.000 0.303 180 H C -0.697 174.617 175.328 -0.024 0.000 1.034 180 H CA -0.671 55.358 56.048 -0.033 0.000 1.225 180 H CB 1.260 31.000 29.762 -0.037 0.000 1.394 180 H HN 0.487 nan 8.280 nan 0.000 0.477 181 V N 4.381 124.288 119.914 -0.011 0.000 2.769 181 V HA 0.620 4.740 4.120 -0.000 0.000 0.312 181 V C -0.915 175.156 176.094 -0.038 0.000 1.058 181 V CA -0.666 61.614 62.300 -0.032 0.000 0.952 181 V CB 1.874 33.599 31.823 -0.163 0.000 1.019 181 V HN 0.503 nan 8.190 nan 0.000 0.445 182 V N 6.814 126.719 119.914 -0.016 0.000 2.444 182 V HA 0.523 4.643 4.120 -0.000 0.000 0.294 182 V C -0.525 175.549 176.094 -0.034 0.000 1.022 182 V CA -0.582 61.697 62.300 -0.034 0.000 0.850 182 V CB 1.503 33.326 31.823 -0.001 0.000 0.992 182 V HN 0.679 nan 8.190 nan 0.000 0.426 183 I N 4.286 124.798 120.570 -0.096 0.000 2.392 183 I HA 0.459 4.629 4.170 -0.000 0.000 0.295 183 I C 0.107 176.262 176.117 0.064 0.000 0.985 183 I CA -0.257 61.020 61.300 -0.038 0.000 1.221 183 I CB 1.598 39.522 38.000 -0.127 0.000 1.366 183 I HN 0.698 nan 8.210 nan 0.000 0.467 184 Q N 4.128 124.055 119.800 0.210 0.000 2.266 184 Q HA 0.754 5.094 4.340 -0.000 0.000 0.261 184 Q C -1.324 174.927 176.000 0.418 0.000 0.985 184 Q CA -0.737 55.248 55.803 0.303 0.000 0.873 184 Q CB 2.393 31.231 28.738 0.167 0.000 1.306 184 Q HN 0.800 nan 8.270 nan 0.000 0.447 185 A N 3.793 126.831 122.820 0.364 0.000 2.343 185 A HA 0.546 4.866 4.320 -0.000 0.000 0.308 185 A C -1.332 176.199 177.584 -0.088 0.000 1.092 185 A CA -0.640 51.399 52.037 0.004 0.000 0.751 185 A CB 1.268 20.127 19.000 -0.235 0.000 1.203 185 A HN 0.673 nan 8.150 nan 0.000 0.452 186 K N 2.262 122.566 120.400 -0.159 0.000 2.397 186 K HA 0.362 4.682 4.320 -0.000 0.000 0.253 186 K C -1.184 175.349 176.600 -0.112 0.000 0.932 186 K CA -0.717 55.514 56.287 -0.094 0.000 0.795 186 K CB 1.193 33.662 32.500 -0.052 0.000 1.159 186 K HN 0.760 nan 8.250 nan 0.000 0.424 187 D N 2.967 123.323 120.400 -0.073 0.000 2.449 187 D HA -0.020 4.620 4.640 -0.000 0.000 0.236 187 D C 0.508 176.798 176.300 -0.018 0.000 1.149 187 D CA 1.216 55.184 54.000 -0.052 0.000 0.878 187 D CB 0.341 41.124 40.800 -0.027 0.000 1.198 187 D HN 0.663 nan 8.370 nan 0.000 0.446 188 M N 0.677 120.270 119.600 -0.013 0.000 2.678 188 M HA -0.181 4.299 4.480 -0.000 0.000 0.216 188 M C 0.779 177.162 176.300 0.139 0.000 0.463 188 M CA 0.538 55.853 55.300 0.025 0.000 0.656 188 M CB -1.571 31.047 32.600 0.029 0.000 2.445 188 M HN 0.737 nan 8.290 nan 0.000 0.740 189 G N -0.291 108.556 108.800 0.078 0.000 2.361 189 G HA2 -0.036 3.924 3.960 -0.000 0.000 0.294 189 G HA3 -0.036 3.924 3.960 -0.000 0.000 0.294 189 G C 1.042 175.973 174.900 0.051 0.000 1.004 189 G CA 1.043 46.205 45.100 0.104 0.000 0.870 189 G HN 2.051 nan 8.290 nan 0.000 0.510 190 G N -1.484 107.320 108.800 0.006 0.000 2.225 190 G HA2 -0.330 3.630 3.960 -0.000 0.000 0.267 190 G HA3 -0.330 3.630 3.960 -0.000 0.000 0.267 190 G C 0.422 175.275 174.900 -0.078 0.000 1.024 190 G CA 0.903 45.970 45.100 -0.055 0.000 0.784 190 G HN 1.106 nan 8.290 nan 0.000 0.507 191 H N -1.096 117.956 119.070 -0.029 0.000 2.534 191 H HA 0.291 4.847 4.556 -0.000 0.000 0.364 191 H C 1.335 176.655 175.328 -0.014 0.000 1.328 191 H CA -0.272 55.764 56.048 -0.020 0.000 1.415 191 H CB 0.504 30.253 29.762 -0.021 0.000 1.573 191 H HN 0.296 nan 8.280 nan 0.000 0.601 192 M N 1.308 120.991 119.600 0.138 0.000 2.409 192 M HA -0.103 4.377 4.480 -0.000 0.000 0.376 192 M C 0.653 176.991 176.300 0.063 0.000 1.631 192 M CA 1.655 56.998 55.300 0.072 0.000 0.987 192 M CB -0.651 31.985 32.600 0.059 0.000 2.090 192 M HN 1.025 nan 8.290 nan 0.000 0.474 193 G N 3.664 112.489 108.800 0.042 0.000 2.953 193 G HA2 -0.191 3.769 3.960 -0.000 0.000 0.201 193 G HA3 -0.191 3.769 3.960 -0.000 0.000 0.201 193 G C 0.446 175.362 174.900 0.027 0.000 1.501 193 G CA -0.072 45.047 45.100 0.032 0.000 1.094 193 G HN 1.266 nan 8.290 nan 0.000 0.555 194 G N 1.642 110.462 108.800 0.034 0.000 2.227 194 G HA2 0.260 4.220 3.960 -0.000 0.000 0.250 194 G HA3 0.260 4.220 3.960 -0.000 0.000 0.250 194 G C 0.521 175.427 174.900 0.010 0.000 0.910 194 G CA 0.666 45.778 45.100 0.019 0.000 0.922 194 G HN 0.960 nan 8.290 nan 0.000 0.385 195 L N 1.921 123.147 121.223 0.004 0.000 2.452 195 L HA 0.400 4.740 4.340 -0.000 0.000 0.267 195 L C 0.977 177.845 176.870 -0.003 0.000 1.188 195 L CA -0.033 54.809 54.840 0.004 0.000 0.821 195 L CB 0.873 42.934 42.059 0.002 0.000 1.102 195 L HN 0.781 nan 8.230 nan 0.000 0.470 196 S N 0.431 116.137 115.700 0.010 0.000 2.697 196 S HA 0.944 5.414 4.470 -0.000 0.000 0.289 196 S C -0.508 174.122 174.600 0.050 0.000 1.149 196 S CA -0.540 57.671 58.200 0.019 0.000 0.850 196 S CB 2.141 65.361 63.200 0.033 0.000 1.151 196 S HN 0.829 nan 8.310 nan 0.000 0.491 197 G N -0.068 108.790 108.800 0.097 0.000 2.698 197 G HA2 0.681 4.641 3.960 -0.000 0.000 0.293 197 G HA3 0.681 4.641 3.960 -0.000 0.000 0.293 197 G C -0.803 174.317 174.900 0.367 0.000 1.437 197 G CA -0.106 45.100 45.100 0.176 0.000 0.852 197 G HN 1.177 nan 8.290 nan 0.000 0.499 198 T N -2.465 112.299 114.554 0.350 0.000 2.773 198 T HA 0.874 5.224 4.350 -0.000 0.000 0.278 198 T C -0.321 174.446 174.700 0.112 0.000 1.011 198 T CA -0.480 61.795 62.100 0.291 0.000 1.014 198 T CB 2.148 71.089 68.868 0.122 0.000 1.293 198 T HN 1.164 nan 8.240 nan 0.000 0.554 199 T N -0.513 113.901 114.554 -0.234 0.000 2.769 199 T HA 0.601 4.951 4.350 -0.000 0.000 0.306 199 T C -2.092 172.493 174.700 -0.192 0.000 1.400 199 T CA -0.941 60.995 62.100 -0.273 0.000 1.007 199 T CB 1.371 69.891 68.868 -0.579 0.000 1.392 199 T HN 0.995 nan 8.240 nan 0.000 0.500 200 K N 1.657 121.982 120.400 -0.125 0.000 2.345 200 K HA 0.784 5.104 4.320 -0.000 0.000 0.255 200 K C -1.241 175.299 176.600 -0.100 0.000 0.934 200 K CA -0.940 55.289 56.287 -0.097 0.000 0.801 200 K CB 2.138 34.602 32.500 -0.059 0.000 1.137 200 K HN 0.269 nan 8.250 nan 0.000 0.424 201 V N 2.148 121.991 119.914 -0.118 0.000 2.483 201 V HA 0.346 4.466 4.120 -0.000 0.000 0.295 201 V C -0.380 175.601 176.094 -0.189 0.000 1.035 201 V CA -0.646 61.568 62.300 -0.143 0.000 0.896 201 V CB 1.769 33.485 31.823 -0.178 0.000 0.986 201 V HN 0.862 nan 8.190 nan 0.000 0.447 202 T N 6.109 120.525 114.554 -0.231 0.000 2.788 202 T HA 0.618 4.968 4.350 -0.000 0.000 0.296 202 T C -0.323 174.264 174.700 -0.188 0.000 1.009 202 T CA -0.024 61.933 62.100 -0.238 0.000 0.949 202 T CB 0.405 69.137 68.868 -0.227 0.000 0.946 202 T HN 0.379 nan 8.240 nan 0.000 0.453 203 I N 2.686 123.140 120.570 -0.192 0.000 2.354 203 I HA 0.284 4.454 4.170 -0.000 0.000 0.292 203 I C 0.750 176.875 176.117 0.012 0.000 0.989 203 I CA -0.462 60.774 61.300 -0.107 0.000 1.188 203 I CB 1.628 39.503 38.000 -0.209 0.000 1.342 203 I HN 0.407 nan 8.210 nan 0.000 0.457 204 T N 7.182 121.754 114.554 0.030 0.000 2.856 204 T HA 0.445 4.795 4.350 -0.000 0.000 0.292 204 T C 0.026 174.784 174.700 0.096 0.000 0.980 204 T CA -0.407 61.733 62.100 0.067 0.000 1.091 204 T CB 0.421 69.311 68.868 0.037 0.000 0.936 204 T HN 0.267 nan 8.240 nan 0.000 0.503 205 L N 4.722 126.027 121.223 0.136 0.000 2.278 205 L HA 0.300 4.640 4.340 -0.000 0.000 0.287 205 L C 1.053 177.960 176.870 0.062 0.000 1.072 205 L CA -0.794 54.103 54.840 0.095 0.000 0.819 205 L CB 0.416 42.542 42.059 0.112 0.000 1.176 205 L HN 0.684 nan 8.230 nan 0.000 0.435 206 T N -0.038 114.540 114.554 0.040 0.000 2.828 206 T HA 0.117 4.467 4.350 -0.000 0.000 0.290 206 T C -0.048 174.666 174.700 0.024 0.000 1.019 206 T CA -0.704 61.413 62.100 0.028 0.000 1.031 206 T CB 1.642 70.522 68.868 0.019 0.000 1.001 206 T HN 0.512 nan 8.240 nan 0.000 0.531 207 D N 0.000 120.411 120.400 0.018 0.000 6.856 207 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 207 D CA 0.000 54.009 54.000 0.015 0.000 0.868 207 D CB 0.000 40.807 40.800 0.012 0.000 0.688 207 D HN 0.000 nan 8.370 nan 0.000 0.683