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 3elc_1_A DATA FIRST_RESID 0 DATA SEQUENCE EMRIGHGFDV HAFGGEGPII IGGVRIPYEK GLLAHSDGDV ALHALTDALL DATA SEQUENCE GAAALGDIGK LFPDTDPAFK GADSRELLRE AWRRIQAKGY TLGNVDVTII DATA SEQUENCE AQAPKMLPHI PQMRVFIAED LGCHMDDVNV KATTTEKLGF TGRGEGIACE DATA SEQUENCE AVALLIK 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 E HA 0.000 nan 4.350 nan 0.000 0.291 0 E C 0.000 176.643 176.600 0.072 0.000 1.382 0 E CA 0.000 56.428 56.400 0.047 0.000 0.976 0 E CB 0.000 29.724 29.700 0.040 0.000 0.812 1 M N 0.701 120.345 119.600 0.074 0.000 2.658 1 M HA 0.610 5.091 4.480 0.000 0.000 0.295 1 M C -0.852 175.498 176.300 0.083 0.000 1.248 1 M CA -0.799 54.553 55.300 0.088 0.000 0.843 1 M CB 2.797 35.438 32.600 0.068 0.000 1.749 1 M HN 0.451 nan 8.290 nan 0.000 0.464 2 R N 1.091 121.638 120.500 0.079 0.000 2.538 2 R HA 0.593 4.933 4.340 0.000 0.000 0.292 2 R C -1.513 174.799 176.300 0.019 0.000 1.008 2 R CA -0.689 55.439 56.100 0.047 0.000 0.896 2 R CB 2.650 32.973 30.300 0.038 0.000 1.187 2 R HN 0.645 nan 8.270 nan 0.000 0.440 3 I N 1.447 122.029 120.570 0.020 0.000 2.472 3 I HA 0.488 4.659 4.170 0.000 0.000 0.290 3 I C 0.081 176.210 176.117 0.020 0.000 1.016 3 I CA 0.352 61.666 61.300 0.023 0.000 1.348 3 I CB 1.227 39.243 38.000 0.028 0.000 1.417 3 I HN 0.725 nan 8.210 nan 0.000 0.521 4 G N 5.186 114.006 108.800 0.033 0.000 2.605 4 G HA2 0.412 4.372 3.960 0.000 0.000 0.296 4 G HA3 0.412 4.372 3.960 0.000 0.000 0.296 4 G C -1.929 173.038 174.900 0.111 0.000 1.304 4 G CA -0.328 44.802 45.100 0.050 0.000 0.941 4 G HN 0.703 nan 8.290 nan 0.000 0.475 5 H N -0.740 118.337 119.070 0.012 0.000 2.894 5 H HA 0.682 5.238 4.556 -0.000 0.000 0.367 5 H C -0.970 174.384 175.328 0.043 0.000 1.144 5 H CA -0.347 55.716 56.048 0.026 0.000 1.180 5 H CB 2.144 31.918 29.762 0.020 0.000 1.758 5 H HN 0.933 nan 8.280 nan 0.000 0.541 6 G N 3.062 111.451 108.800 -0.686 0.000 2.701 6 G HA2 0.445 4.406 3.960 0.000 0.000 0.300 6 G HA3 0.445 4.406 3.960 0.000 0.000 0.300 6 G C -2.346 172.325 174.900 -0.382 0.000 1.410 6 G CA -0.592 44.274 45.100 -0.390 0.000 1.014 6 G HN 0.381 nan 8.290 nan 0.000 0.509 7 F N 1.804 121.566 119.950 -0.314 0.000 2.547 7 F HA 0.710 5.237 4.527 0.000 0.000 0.316 7 F C -1.492 174.202 175.800 -0.176 0.000 1.121 7 F CA -0.908 56.980 58.000 -0.187 0.000 0.911 7 F CB 2.614 41.583 39.000 -0.052 0.000 1.179 7 F HN 0.450 nan 8.300 nan 0.000 0.443 8 D N 3.651 123.524 120.400 -0.879 0.000 2.645 8 D HA 0.736 5.376 4.640 0.000 0.000 0.228 8 D C -1.769 174.000 176.300 -0.884 0.000 1.148 8 D CA -0.258 53.256 54.000 -0.809 0.000 0.860 8 D CB 2.776 43.249 40.800 -0.545 0.000 1.548 8 D HN 0.361 nan 8.370 nan 0.000 0.460 9 V N 3.268 122.744 119.914 -0.730 0.000 2.733 9 V HA 0.439 4.559 4.120 0.000 0.000 0.306 9 V C -0.905 174.846 176.094 -0.572 0.000 1.084 9 V CA -0.745 61.257 62.300 -0.497 0.000 0.905 9 V CB 2.025 33.660 31.823 -0.315 0.000 1.010 9 V HN 0.612 nan 8.190 nan 0.000 0.424 10 H N 1.730 120.688 119.070 -0.187 0.000 2.797 10 H HA 0.826 5.382 4.556 0.000 0.000 0.372 10 H C -0.062 175.118 175.328 -0.247 0.000 1.168 10 H CA -0.254 55.686 56.048 -0.180 0.000 1.163 10 H CB 2.426 32.111 29.762 -0.129 0.000 1.778 10 H HN 0.819 nan 8.280 nan 0.000 0.551 11 A N 1.711 124.499 122.820 -0.055 0.000 2.295 11 A HA 0.538 4.858 4.320 0.000 0.000 0.318 11 A C -0.835 176.674 177.584 -0.125 0.000 1.134 11 A CA -0.476 51.474 52.037 -0.145 0.000 0.827 11 A CB 0.213 19.176 19.000 -0.062 0.000 1.136 11 A HN 0.386 nan 8.150 nan 0.000 0.493 12 F N 0.739 120.742 119.950 0.088 0.000 2.429 12 F HA 0.542 5.070 4.527 0.001 0.000 0.348 12 F C 1.163 176.991 175.800 0.047 0.000 1.109 12 F CA 0.638 58.690 58.000 0.087 0.000 1.232 12 F CB 1.221 40.298 39.000 0.127 0.000 1.157 12 F HN 0.760 nan 8.300 nan 0.000 0.564 13 G N 0.300 109.243 108.800 0.239 0.000 2.596 13 G HA2 0.566 4.526 3.960 0.000 0.000 0.296 13 G HA3 0.566 4.526 3.960 0.000 0.000 0.296 13 G C -0.637 174.314 174.900 0.085 0.000 1.513 13 G CA 0.014 45.186 45.100 0.120 0.000 0.851 13 G HN 1.159 nan 8.290 nan 0.000 0.548 14 G N -0.103 108.725 108.800 0.046 0.000 2.741 14 G HA2 -0.004 3.956 3.960 0.000 0.000 0.222 14 G HA3 -0.004 3.956 3.960 0.000 0.000 0.222 14 G C -0.092 174.822 174.900 0.022 0.000 1.364 14 G CA 0.055 45.170 45.100 0.025 0.000 0.866 14 G HN 0.904 nan 8.290 nan 0.000 0.555 15 E N -0.127 120.080 120.200 0.011 0.000 2.349 15 E HA 0.498 4.848 4.350 0.000 0.000 0.262 15 E C 1.056 177.671 176.600 0.026 0.000 1.088 15 E CA 0.006 56.408 56.400 0.004 0.000 0.899 15 E CB 0.932 30.630 29.700 -0.004 0.000 1.044 15 E HN 0.846 nan 8.360 nan 0.000 0.420 16 G N 1.198 110.014 108.800 0.026 0.000 2.568 16 G HA2 0.410 4.370 3.960 0.000 0.000 0.293 16 G HA3 0.410 4.370 3.960 0.000 0.000 0.293 16 G C -2.143 172.779 174.900 0.037 0.000 1.347 16 G CA -0.726 44.409 45.100 0.059 0.000 1.039 16 G HN 0.372 nan 8.290 nan 0.000 0.523 17 P HA 0.423 nan 4.420 nan 0.000 0.297 17 P C -0.267 177.081 177.300 0.080 0.000 1.307 17 P CA -0.502 62.638 63.100 0.067 0.000 0.773 17 P CB 1.055 32.774 31.700 0.030 0.000 1.265 18 I N -2.748 117.876 120.570 0.091 0.000 2.676 18 I HA 0.548 4.718 4.170 0.000 0.000 0.309 18 I C -0.228 175.902 176.117 0.022 0.000 0.990 18 I CA -1.218 60.130 61.300 0.081 0.000 1.168 18 I CB 1.009 39.082 38.000 0.121 0.000 1.343 18 I HN 0.058 nan 8.210 nan 0.000 0.482 19 I N 5.184 125.766 120.570 0.020 0.000 2.382 19 I HA 0.428 4.598 4.170 0.000 0.000 0.285 19 I C -0.763 175.364 176.117 0.016 0.000 1.007 19 I CA -0.435 60.870 61.300 0.009 0.000 1.142 19 I CB 1.451 39.455 38.000 0.006 0.000 1.289 19 I HN 0.372 nan 8.210 nan 0.000 0.453 20 I N 4.682 125.259 120.570 0.012 0.000 2.498 20 I HA 0.334 4.504 4.170 0.000 0.000 0.290 20 I C 0.996 177.136 176.117 0.039 0.000 1.032 20 I CA -0.532 60.779 61.300 0.019 0.000 1.073 20 I CB 1.364 39.367 38.000 0.006 0.000 1.251 20 I HN 0.846 nan 8.210 nan 0.000 0.426 21 G N 4.536 113.362 108.800 0.044 0.000 2.341 21 G HA2 -0.114 3.846 3.960 0.000 0.000 0.292 21 G HA3 -0.114 3.846 3.960 0.000 0.000 0.292 21 G C 1.059 176.047 174.900 0.147 0.000 1.021 21 G CA 0.968 46.108 45.100 0.068 0.000 0.905 21 G HN 1.739 nan 8.290 nan 0.000 0.508 22 G N -3.361 105.511 108.800 0.121 0.000 2.162 22 G HA2 -0.031 3.929 3.960 0.000 0.000 0.260 22 G HA3 -0.031 3.929 3.960 0.000 0.000 0.260 22 G C 0.317 175.377 174.900 0.267 0.000 0.976 22 G CA 0.596 45.793 45.100 0.162 0.000 0.655 22 G HN 1.676 nan 8.290 nan 0.000 0.533 23 V N 0.986 121.006 119.914 0.175 0.000 2.384 23 V HA 0.461 4.582 4.120 0.000 0.000 0.287 23 V C 0.839 176.934 176.094 0.001 0.000 1.020 23 V CA -0.914 61.458 62.300 0.121 0.000 0.850 23 V CB 1.564 33.412 31.823 0.042 0.000 0.987 23 V HN 0.337 nan 8.190 nan 0.000 0.436 24 R N 4.893 125.392 120.500 -0.001 0.000 2.345 24 R HA 0.415 4.756 4.340 0.000 0.000 0.331 24 R C -0.692 175.514 176.300 -0.157 0.000 1.067 24 R CA 0.119 56.192 56.100 -0.045 0.000 0.962 24 R CB 0.219 30.515 30.300 -0.007 0.000 0.987 24 R HN 0.597 nan 8.270 nan 0.000 0.451 25 I N 6.234 126.692 120.570 -0.187 0.000 2.339 25 I HA 0.268 4.438 4.170 0.000 0.000 0.290 25 I C -1.936 174.140 176.117 -0.068 0.000 0.994 25 I CA -2.675 58.439 61.300 -0.311 0.000 1.191 25 I CB 1.819 39.612 38.000 -0.345 0.000 1.343 25 I HN 0.301 nan 8.210 nan 0.000 0.458 26 P HA 0.082 nan 4.420 nan 0.000 0.268 26 P C -1.369 176.038 177.300 0.178 0.000 1.204 26 P CA 0.306 63.448 63.100 0.070 0.000 0.768 26 P CB 0.655 32.392 31.700 0.062 0.000 0.842 27 Y N -0.032 120.255 120.300 -0.022 0.000 2.624 27 Y HA 0.127 4.677 4.550 0.001 0.000 0.334 27 Y C 1.469 177.331 175.900 -0.064 0.000 1.155 27 Y CA -0.880 57.194 58.100 -0.044 0.000 1.046 27 Y CB 1.472 39.907 38.460 -0.042 0.000 1.316 27 Y HN 0.457 nan 8.280 nan 0.000 0.457 28 E N 1.802 121.570 120.200 -0.719 0.000 2.118 28 E HA -0.116 4.235 4.350 0.000 0.000 0.195 28 E C -0.396 175.989 176.600 -0.358 0.000 0.992 28 E CA 1.434 57.514 56.400 -0.534 0.000 0.804 28 E CB 0.225 29.536 29.700 -0.648 0.000 0.741 28 E HN 0.534 nan 8.360 nan 0.000 0.458 29 K N -1.273 118.897 120.400 -0.383 0.000 2.395 29 K HA 0.510 4.831 4.320 0.000 0.000 0.245 29 K C -0.280 176.393 176.600 0.122 0.000 1.017 29 K CA -0.533 55.691 56.287 -0.105 0.000 0.852 29 K CB 2.031 34.456 32.500 -0.124 0.000 1.311 29 K HN 0.068 nan 8.250 nan 0.000 0.452 30 G N 0.332 109.236 108.800 0.173 0.000 2.705 30 G HA2 0.572 4.532 3.960 0.000 0.000 0.299 30 G HA3 0.572 4.532 3.960 0.000 0.000 0.299 30 G C -0.970 174.110 174.900 0.299 0.000 1.315 30 G CA -0.870 44.362 45.100 0.219 0.000 1.045 30 G HN 0.325 nan 8.290 nan 0.000 0.517 31 L N 0.102 121.430 121.223 0.176 0.000 2.312 31 L HA 0.369 4.709 4.340 0.000 0.000 0.281 31 L C -0.035 176.816 176.870 -0.032 0.000 1.070 31 L CA -0.502 54.381 54.840 0.072 0.000 0.805 31 L CB 1.462 43.525 42.059 0.007 0.000 1.174 31 L HN 0.202 nan 8.230 nan 0.000 0.434 32 L N 3.872 125.063 121.223 -0.054 0.000 2.361 32 L HA 0.603 4.944 4.340 0.000 0.000 0.278 32 L C 0.192 176.902 176.870 -0.267 0.000 1.113 32 L CA 0.123 54.895 54.840 -0.114 0.000 0.849 32 L CB 0.740 42.759 42.059 -0.066 0.000 1.155 32 L HN 0.806 nan 8.230 nan 0.000 0.452 33 A N 1.646 124.284 122.820 -0.305 0.000 2.599 33 A HA 0.355 4.675 4.320 0.000 0.000 0.294 33 A C -0.184 177.247 177.584 -0.255 0.000 1.055 33 A CA -0.630 51.168 52.037 -0.398 0.000 0.683 33 A CB 0.552 19.092 19.000 -0.766 0.000 1.278 33 A HN 0.806 nan 8.150 nan 0.000 0.412 34 H N 0.764 119.798 119.070 -0.059 0.000 2.387 34 H HA -0.050 4.507 4.556 0.000 0.000 0.299 34 H C 1.817 177.128 175.328 -0.029 0.000 1.090 34 H CA 2.208 58.248 56.048 -0.014 0.000 1.332 34 H CB 0.192 29.972 29.762 0.031 0.000 1.386 34 H HN 0.736 nan 8.280 nan 0.000 0.516 35 S N 0.509 116.245 115.700 0.061 0.000 2.546 35 S HA -0.036 4.434 4.470 0.000 0.000 0.265 35 S C 1.201 175.764 174.600 -0.062 0.000 1.190 35 S CA -0.117 58.083 58.200 -0.001 0.000 1.014 35 S CB 0.377 63.581 63.200 0.008 0.000 1.087 35 S HN 0.472 nan 8.310 nan 0.000 0.525 36 D N -1.324 119.038 120.400 -0.063 0.000 2.363 36 D HA 0.199 4.839 4.640 0.000 0.000 0.220 36 D C 1.327 177.577 176.300 -0.083 0.000 0.994 36 D CA 0.781 54.743 54.000 -0.063 0.000 0.890 36 D CB -0.778 39.993 40.800 -0.049 0.000 0.906 36 D HN 1.051 nan 8.370 nan 0.000 0.530 37 G N 0.167 108.894 108.800 -0.122 0.000 2.175 37 G HA2 -0.272 3.688 3.960 0.000 0.000 0.244 37 G HA3 -0.272 3.688 3.960 0.000 0.000 0.244 37 G C -0.048 174.914 174.900 0.103 0.000 0.982 37 G CA 0.056 45.040 45.100 -0.194 0.000 0.641 37 G HN 0.468 nan 8.290 nan 0.000 0.527 38 D N 1.613 122.061 120.400 0.079 0.000 2.380 38 D HA 0.260 4.901 4.640 0.000 0.000 0.270 38 D C 2.138 178.523 176.300 0.142 0.000 1.363 38 D CA 0.663 54.713 54.000 0.082 0.000 1.057 38 D CB 0.606 41.422 40.800 0.028 0.000 1.096 38 D HN 0.697 nan 8.370 nan 0.000 0.524 39 V N 2.332 122.321 119.914 0.125 0.000 2.913 39 V HA -0.083 4.038 4.120 0.000 0.000 0.260 39 V C 1.872 177.963 176.094 -0.005 0.000 1.098 39 V CA 1.453 63.772 62.300 0.032 0.000 1.121 39 V CB -0.509 31.257 31.823 -0.095 0.000 0.714 39 V HN 0.414 nan 8.190 nan 0.000 0.487 40 A N 0.454 123.280 122.820 0.011 0.000 1.903 40 A HA 0.248 4.568 4.320 0.000 0.000 0.213 40 A C 2.168 179.758 177.584 0.009 0.000 1.185 40 A CA 1.334 53.368 52.037 -0.004 0.000 0.628 40 A CB -0.401 18.600 19.000 0.001 0.000 0.830 40 A HN 0.503 nan 8.150 nan 0.000 0.446 41 L N -1.596 119.642 121.223 0.024 0.000 2.156 41 L HA -0.107 4.234 4.340 0.000 0.000 0.208 41 L C 2.471 179.362 176.870 0.035 0.000 1.095 41 L CA 1.355 56.201 54.840 0.009 0.000 0.770 41 L CB -0.659 41.391 42.059 -0.015 0.000 0.914 41 L HN 0.603 nan 8.230 nan 0.000 0.439 42 H N -0.077 118.974 119.070 -0.031 0.000 2.256 42 H HA -0.161 4.395 4.556 -0.000 0.000 0.299 42 H C 2.322 177.617 175.328 -0.056 0.000 1.071 42 H CA 1.419 57.448 56.048 -0.031 0.000 1.280 42 H CB 0.207 29.950 29.762 -0.031 0.000 1.370 42 H HN 0.297 nan 8.280 nan 0.000 0.490 43 A N 0.644 123.502 122.820 0.063 0.000 1.958 43 A HA -0.220 4.100 4.320 0.000 0.000 0.221 43 A C 2.322 179.886 177.584 -0.034 0.000 1.178 43 A CA 1.865 53.869 52.037 -0.055 0.000 0.642 43 A CB -0.843 18.081 19.000 -0.127 0.000 0.816 43 A HN 0.485 nan 8.150 nan 0.000 0.453 44 L N -0.450 120.765 121.223 -0.014 0.000 2.005 44 L HA -0.086 4.254 4.340 0.000 0.000 0.207 44 L C 2.449 179.315 176.870 -0.007 0.000 1.072 44 L CA 2.908 57.732 54.840 -0.027 0.000 0.744 44 L CB -1.245 40.792 42.059 -0.036 0.000 0.895 44 L HN 0.360 nan 8.230 nan 0.000 0.433 45 T N -0.150 114.418 114.554 0.022 0.000 2.665 45 T HA -0.219 4.132 4.350 0.000 0.000 0.268 45 T C 1.527 176.265 174.700 0.064 0.000 1.035 45 T CA 1.786 63.916 62.100 0.050 0.000 1.151 45 T CB -0.506 68.397 68.868 0.058 0.000 0.862 45 T HN 0.401 nan 8.240 nan 0.000 0.438 46 D N 1.030 121.475 120.400 0.074 0.000 2.144 46 D HA -0.007 4.633 4.640 0.000 0.000 0.199 46 D C 2.310 178.618 176.300 0.013 0.000 0.984 46 D CA 1.192 55.223 54.000 0.052 0.000 0.834 46 D CB -0.482 40.346 40.800 0.046 0.000 0.955 46 D HN 0.432 nan 8.370 nan 0.000 0.465 47 A N 0.264 123.075 122.820 -0.014 0.000 1.930 47 A HA -0.093 4.227 4.320 0.000 0.000 0.217 47 A C 2.353 179.937 177.584 0.000 0.000 1.175 47 A CA 0.801 52.826 52.037 -0.019 0.000 0.627 47 A CB -0.642 18.332 19.000 -0.042 0.000 0.815 47 A HN 0.206 nan 8.150 nan 0.000 0.443 48 L N -0.806 120.424 121.223 0.010 0.000 2.027 48 L HA -0.141 4.199 4.340 0.000 0.000 0.206 48 L C 2.487 179.372 176.870 0.025 0.000 1.074 48 L CA 1.037 55.898 54.840 0.037 0.000 0.745 48 L CB -0.473 41.635 42.059 0.081 0.000 0.898 48 L HN 0.351 nan 8.230 nan 0.000 0.433 49 L N -0.708 120.532 121.223 0.029 0.000 2.141 49 L HA -0.086 4.255 4.340 0.000 0.000 0.209 49 L C 2.598 179.455 176.870 -0.022 0.000 1.094 49 L CA 1.145 55.987 54.840 0.003 0.000 0.763 49 L CB -0.972 41.094 42.059 0.012 0.000 0.908 49 L HN 0.291 nan 8.230 nan 0.000 0.437 50 G N -0.476 108.320 108.800 -0.007 0.000 2.403 50 G HA2 -0.175 3.785 3.960 0.000 0.000 0.216 50 G HA3 -0.175 3.785 3.960 0.000 0.000 0.216 50 G C 1.790 176.674 174.900 -0.027 0.000 1.154 50 G CA 0.679 45.778 45.100 -0.002 0.000 0.784 50 G HN 0.433 nan 8.290 nan 0.000 0.538 51 A N 1.049 123.839 122.820 -0.050 0.000 1.933 51 A HA 0.322 4.642 4.320 0.000 0.000 0.218 51 A C 2.593 180.042 177.584 -0.224 0.000 1.175 51 A CA 2.029 54.007 52.037 -0.099 0.000 0.628 51 A CB -0.486 18.459 19.000 -0.092 0.000 0.814 51 A HN 0.758 nan 8.150 nan 0.000 0.444 52 A N -1.821 120.836 122.820 -0.272 0.000 2.251 52 A HA 0.481 4.801 4.320 0.000 0.000 0.209 52 A C 1.559 179.077 177.584 -0.111 0.000 1.187 52 A CA 1.125 52.922 52.037 -0.400 0.000 0.823 52 A CB -0.850 17.954 19.000 -0.327 0.000 0.846 52 A HN 1.982 nan 8.150 nan 0.000 0.486 53 A N -1.453 121.331 122.820 -0.059 0.000 2.816 53 A HA -0.199 4.121 4.320 0.000 0.000 0.270 53 A C 0.994 178.575 177.584 -0.005 0.000 1.413 53 A CA 1.295 53.327 52.037 -0.009 0.000 0.866 53 A CB -2.332 16.681 19.000 0.022 0.000 1.032 53 A HN 0.603 nan 8.150 nan 0.000 0.642 54 L N -1.562 119.649 121.223 -0.021 0.000 2.627 54 L HA 0.362 4.702 4.340 0.000 0.000 0.233 54 L C 1.807 178.655 176.870 -0.036 0.000 1.144 54 L CA 0.821 55.647 54.840 -0.023 0.000 0.892 54 L CB -0.570 41.473 42.059 -0.027 0.000 1.039 54 L HN 1.308 nan 8.230 nan 0.000 0.442 55 G N 0.870 109.656 108.800 -0.023 0.000 2.754 55 G HA2 -0.264 3.696 3.960 0.000 0.000 0.241 55 G HA3 -0.264 3.696 3.960 0.000 0.000 0.241 55 G C -0.703 174.191 174.900 -0.010 0.000 1.281 55 G CA 0.063 45.150 45.100 -0.021 0.000 0.971 55 G HN 0.416 nan 8.290 nan 0.000 0.569 56 D N -1.128 119.262 120.400 -0.017 0.000 3.057 56 D HA 0.531 5.171 4.640 0.000 0.000 0.328 56 D C 1.369 177.671 176.300 0.002 0.000 1.317 56 D CA 0.190 54.198 54.000 0.014 0.000 0.973 56 D CB -0.278 40.544 40.800 0.037 0.000 1.424 56 D HN 1.126 nan 8.370 nan 0.000 0.569 57 I N -1.308 119.314 120.570 0.086 0.000 2.333 57 I HA 0.250 4.420 4.170 0.000 0.000 0.246 57 I C 2.344 178.511 176.117 0.083 0.000 1.106 57 I CA 1.455 62.834 61.300 0.132 0.000 1.411 57 I CB -1.290 36.855 38.000 0.242 0.000 1.082 57 I HN 0.506 nan 8.210 nan 0.000 0.420 58 G N 0.680 109.535 108.800 0.093 0.000 2.479 58 G HA2 -0.294 3.666 3.960 0.000 0.000 0.220 58 G HA3 -0.294 3.666 3.960 0.000 0.000 0.220 58 G C 1.741 176.639 174.900 -0.002 0.000 1.115 58 G CA 1.150 46.285 45.100 0.059 0.000 0.757 58 G HN 0.497 nan 8.290 nan 0.000 0.560 59 K N -0.879 119.490 120.400 -0.053 0.000 2.168 59 K HA 0.267 4.587 4.320 0.000 0.000 0.201 59 K C 2.226 178.711 176.600 -0.190 0.000 1.049 59 K CA 0.084 56.318 56.287 -0.089 0.000 0.974 59 K CB -0.103 32.353 32.500 -0.074 0.000 0.792 59 K HN 0.187 nan 8.250 nan 0.000 0.463 60 L N -0.093 120.899 121.223 -0.384 0.000 2.131 60 L HA 0.086 4.426 4.340 0.000 0.000 0.206 60 L C -0.005 176.293 176.870 -0.954 0.000 1.087 60 L CA 1.098 55.461 54.840 -0.795 0.000 0.767 60 L CB 0.211 41.463 42.059 -1.344 0.000 0.917 60 L HN 0.058 nan 8.230 nan 0.000 0.441 61 F N -0.683 119.131 119.950 -0.227 0.000 2.660 61 F HA 0.415 4.942 4.527 0.001 0.000 0.352 61 F C -2.335 173.421 175.800 -0.073 0.000 1.257 61 F CA -2.678 55.101 58.000 -0.368 0.000 1.200 61 F CB -0.369 38.183 39.000 -0.747 0.000 1.473 61 F HN -0.177 nan 8.300 nan 0.000 0.561 62 P HA 0.168 nan 4.420 nan 0.000 0.274 62 P C 0.556 177.930 177.300 0.124 0.000 1.246 62 P CA -0.233 62.931 63.100 0.107 0.000 0.795 62 P CB 1.272 33.017 31.700 0.075 0.000 1.006 63 D N -0.220 120.208 120.400 0.046 0.000 2.263 63 D HA -0.097 4.543 4.640 0.000 0.000 0.208 63 D C 1.477 177.783 176.300 0.010 0.000 0.971 63 D CA 1.334 55.327 54.000 -0.013 0.000 0.867 63 D CB -0.374 40.342 40.800 -0.139 0.000 0.929 63 D HN 0.353 nan 8.370 nan 0.000 0.492 64 T N 0.395 114.967 114.554 0.030 0.000 2.622 64 T HA -0.190 4.160 4.350 0.000 0.000 0.266 64 T C 0.806 175.534 174.700 0.047 0.000 1.047 64 T CA 0.979 63.097 62.100 0.031 0.000 1.159 64 T CB -0.363 68.526 68.868 0.034 0.000 0.863 64 T HN 0.063 nan 8.240 nan 0.000 0.422 65 D N 2.598 123.052 120.400 0.091 0.000 2.349 65 D HA 0.097 4.737 4.640 0.000 0.000 0.266 65 D C -1.894 174.444 176.300 0.064 0.000 1.293 65 D CA -2.117 51.934 54.000 0.086 0.000 0.926 65 D CB 1.171 42.078 40.800 0.179 0.000 1.090 65 D HN 0.118 nan 8.370 nan 0.000 0.502 66 P HA 0.063 nan 4.420 nan 0.000 0.242 66 P C 0.773 178.025 177.300 -0.079 0.000 1.197 66 P CA 0.223 63.316 63.100 -0.012 0.000 0.765 66 P CB 0.249 31.939 31.700 -0.017 0.000 0.936 67 A N -0.394 122.305 122.820 -0.201 0.000 1.972 67 A HA -0.107 4.213 4.320 0.000 0.000 0.219 67 A C 1.071 178.326 177.584 -0.549 0.000 1.169 67 A CA 1.112 52.887 52.037 -0.437 0.000 0.635 67 A CB -1.348 17.258 19.000 -0.657 0.000 0.810 67 A HN 0.222 nan 8.150 nan 0.000 0.446 68 F N 0.088 120.051 119.950 0.022 0.000 2.925 68 F HA 0.330 4.857 4.527 0.000 0.000 0.302 68 F C 0.485 176.271 175.800 -0.023 0.000 1.189 68 F CA -0.579 57.411 58.000 -0.017 0.000 1.346 68 F CB -0.095 38.882 39.000 -0.038 0.000 0.954 68 F HN -0.046 nan 8.300 nan 0.000 0.506 69 K N 0.977 121.425 120.400 0.080 0.000 2.379 69 K HA 0.384 4.705 4.320 0.000 0.000 0.284 69 K C 1.302 177.922 176.600 0.033 0.000 1.044 69 K CA 0.963 57.282 56.287 0.054 0.000 0.974 69 K CB 0.403 32.918 32.500 0.025 0.000 0.962 69 K HN 0.543 nan 8.250 nan 0.000 0.474 70 G N 2.070 110.887 108.800 0.029 0.000 2.176 70 G HA2 -0.304 3.656 3.960 0.000 0.000 0.253 70 G HA3 -0.304 3.656 3.960 0.000 0.000 0.253 70 G C 0.117 175.015 174.900 -0.004 0.000 0.979 70 G CA 0.112 45.216 45.100 0.007 0.000 0.641 70 G HN 0.911 nan 8.290 nan 0.000 0.530 71 A N 0.729 123.554 122.820 0.007 0.000 2.477 71 A HA 0.544 4.864 4.320 0.000 0.000 0.246 71 A C 0.520 178.060 177.584 -0.073 0.000 1.078 71 A CA 0.776 52.796 52.037 -0.029 0.000 0.770 71 A CB 0.204 19.194 19.000 -0.017 0.000 1.011 71 A HN 0.995 nan 8.150 nan 0.000 0.494 72 D N 1.285 121.630 120.400 -0.092 0.000 2.332 72 D HA 0.368 5.008 4.640 0.000 0.000 0.252 72 D C 0.834 177.048 176.300 -0.143 0.000 1.050 72 D CA -0.078 53.861 54.000 -0.102 0.000 0.970 72 D CB 0.779 41.526 40.800 -0.088 0.000 1.141 72 D HN 0.158 nan 8.370 nan 0.000 0.485 73 S N -0.384 115.237 115.700 -0.131 0.000 2.382 73 S HA -0.140 4.331 4.470 0.000 0.000 0.228 73 S C 1.765 176.278 174.600 -0.145 0.000 1.027 73 S CA 0.880 58.989 58.200 -0.152 0.000 0.991 73 S CB -0.269 62.868 63.200 -0.104 0.000 0.823 73 S HN 0.442 nan 8.310 nan 0.000 0.469 74 R N 1.053 121.477 120.500 -0.126 0.000 2.075 74 R HA -0.057 4.283 4.340 0.000 0.000 0.232 74 R C 2.279 178.509 176.300 -0.118 0.000 1.126 74 R CA 1.307 57.334 56.100 -0.122 0.000 0.963 74 R CB -0.293 29.913 30.300 -0.158 0.000 0.858 74 R HN 0.540 nan 8.270 nan 0.000 0.435 75 E N 0.838 120.959 120.200 -0.133 0.000 2.077 75 E HA -0.172 4.178 4.350 0.000 0.000 0.193 75 E C 2.111 178.599 176.600 -0.188 0.000 0.989 75 E CA 1.024 57.349 56.400 -0.125 0.000 0.800 75 E CB -0.132 29.502 29.700 -0.110 0.000 0.746 75 E HN 0.303 nan 8.360 nan 0.000 0.452 76 L N 0.610 121.648 121.223 -0.308 0.000 2.083 76 L HA -0.179 4.161 4.340 0.000 0.000 0.209 76 L C 2.616 179.354 176.870 -0.221 0.000 1.083 76 L CA 0.452 54.973 54.840 -0.532 0.000 0.752 76 L CB -0.396 41.277 42.059 -0.643 0.000 0.899 76 L HN 0.172 nan 8.230 nan 0.000 0.433 77 L N 0.096 121.247 121.223 -0.119 0.000 1.994 77 L HA -0.204 4.136 4.340 0.000 0.000 0.208 77 L C 2.755 179.667 176.870 0.071 0.000 1.071 77 L CA 1.755 56.585 54.840 -0.017 0.000 0.745 77 L CB -0.414 41.617 42.059 -0.046 0.000 0.892 77 L HN 0.055 nan 8.230 nan 0.000 0.431 78 R N -0.742 119.786 120.500 0.047 0.000 2.120 78 R HA -0.188 4.152 4.340 0.000 0.000 0.234 78 R C 2.206 178.607 176.300 0.168 0.000 1.123 78 R CA 1.271 57.451 56.100 0.133 0.000 0.975 78 R CB -0.314 30.033 30.300 0.078 0.000 0.866 78 R HN 0.439 nan 8.270 nan 0.000 0.446 79 E N 1.123 121.387 120.200 0.108 0.000 2.017 79 E HA -0.164 4.186 4.350 0.000 0.000 0.193 79 E C 1.854 178.604 176.600 0.249 0.000 0.997 79 E CA 1.811 58.312 56.400 0.169 0.000 0.804 79 E CB -0.318 29.474 29.700 0.152 0.000 0.757 79 E HN 0.259 nan 8.360 nan 0.000 0.448 80 A N 1.287 124.302 122.820 0.326 0.000 1.903 80 A HA -0.246 4.074 4.320 0.000 0.000 0.219 80 A C 2.350 180.086 177.584 0.254 0.000 1.191 80 A CA 1.883 54.086 52.037 0.277 0.000 0.638 80 A CB -1.620 17.544 19.000 0.273 0.000 0.823 80 A HN 0.735 nan 8.150 nan 0.000 0.451 81 W N 0.323 121.657 121.300 0.057 0.000 2.358 81 W HA -0.188 4.472 4.660 0.000 0.000 0.303 81 W C 2.467 179.015 176.519 0.049 0.000 1.208 81 W CA 1.591 58.960 57.345 0.040 0.000 1.274 81 W CB -0.214 29.261 29.460 0.026 0.000 1.138 81 W HN 0.412 nan 8.180 nan 0.000 0.515 82 R N 0.510 121.019 120.500 0.014 0.000 2.097 82 R HA -0.223 4.118 4.340 0.000 0.000 0.236 82 R C 2.495 178.727 176.300 -0.114 0.000 1.135 82 R CA 2.325 58.370 56.100 -0.092 0.000 0.934 82 R CB -0.492 29.820 30.300 0.020 0.000 0.846 82 R HN 0.137 nan 8.270 nan 0.000 0.431 83 R N 0.100 120.586 120.500 -0.023 0.000 2.091 83 R HA -0.155 4.185 4.340 0.000 0.000 0.238 83 R C 2.396 178.672 176.300 -0.041 0.000 1.136 83 R CA 1.729 57.817 56.100 -0.021 0.000 0.959 83 R CB -0.562 29.742 30.300 0.006 0.000 0.856 83 R HN 0.364 nan 8.270 nan 0.000 0.437 84 I N 1.040 121.576 120.570 -0.057 0.000 2.226 84 I HA -0.284 3.886 4.170 0.000 0.000 0.245 84 I C 2.578 178.614 176.117 -0.134 0.000 1.100 84 I CA 1.440 62.710 61.300 -0.050 0.000 1.374 84 I CB -0.289 37.707 38.000 -0.007 0.000 1.057 84 I HN 0.225 nan 8.210 nan 0.000 0.413 85 Q N 0.358 119.897 119.800 -0.435 0.000 2.119 85 Q HA -0.139 4.201 4.340 0.000 0.000 0.201 85 Q C 2.415 178.287 176.000 -0.213 0.000 0.972 85 Q CA 1.474 57.011 55.803 -0.444 0.000 0.847 85 Q CB -0.162 28.197 28.738 -0.631 0.000 0.903 85 Q HN 0.576 nan 8.270 nan 0.000 0.433 86 A N 0.947 123.673 122.820 -0.157 0.000 2.019 86 A HA -0.133 4.187 4.320 0.000 0.000 0.219 86 A C 1.645 179.183 177.584 -0.077 0.000 1.164 86 A CA 1.074 53.053 52.037 -0.097 0.000 0.644 86 A CB -0.064 18.897 19.000 -0.066 0.000 0.805 86 A HN 0.058 nan 8.150 nan 0.000 0.449 87 K N -0.807 119.566 120.400 -0.046 0.000 2.476 87 K HA 0.152 4.472 4.320 0.000 0.000 0.196 87 K C 0.829 177.287 176.600 -0.236 0.000 1.025 87 K CA 0.646 56.903 56.287 -0.050 0.000 1.138 87 K CB -0.255 32.316 32.500 0.118 0.000 0.860 87 K HN 0.726 nan 8.250 nan 0.000 0.515 88 G N 1.399 110.071 108.800 -0.213 0.000 2.171 88 G HA2 -0.265 3.695 3.960 0.000 0.000 0.238 88 G HA3 -0.265 3.695 3.960 0.000 0.000 0.238 88 G C -0.614 174.076 174.900 -0.350 0.000 1.039 88 G CA -0.178 44.758 45.100 -0.273 0.000 0.759 88 G HN 0.241 nan 8.290 nan 0.000 0.501 89 Y N 0.590 120.820 120.300 -0.116 0.000 2.409 89 Y HA 0.670 5.221 4.550 0.001 0.000 0.339 89 Y C 1.102 176.936 175.900 -0.109 0.000 1.033 89 Y CA -0.027 58.026 58.100 -0.078 0.000 1.094 89 Y CB 1.984 40.413 38.460 -0.052 0.000 1.210 89 Y HN 0.329 nan 8.280 nan 0.000 0.456 90 T N -0.165 114.505 114.554 0.194 0.000 2.938 90 T HA 0.617 4.967 4.350 0.000 0.000 0.285 90 T C -1.023 173.925 174.700 0.414 0.000 1.028 90 T CA -0.962 61.281 62.100 0.238 0.000 1.005 90 T CB 1.484 70.443 68.868 0.151 0.000 1.157 90 T HN 0.419 nan 8.240 nan 0.000 0.550 91 L N 1.176 122.683 121.223 0.474 0.000 2.292 91 L HA 0.631 4.971 4.340 0.000 0.000 0.284 91 L C 1.010 177.957 176.870 0.127 0.000 1.065 91 L CA 0.268 55.275 54.840 0.278 0.000 0.806 91 L CB 0.769 42.862 42.059 0.058 0.000 1.175 91 L HN 0.950 nan 8.230 nan 0.000 0.431 92 G N 3.807 112.662 108.800 0.091 0.000 2.632 92 G HA2 0.058 4.018 3.960 0.000 0.000 0.220 92 G HA3 0.058 4.018 3.960 0.000 0.000 0.220 92 G C -0.004 174.910 174.900 0.023 0.000 1.439 92 G CA 0.487 45.621 45.100 0.057 0.000 0.934 92 G HN 0.732 nan 8.290 nan 0.000 0.536 93 N N -1.354 117.352 118.700 0.010 0.000 2.708 93 N HA 0.429 5.169 4.740 0.000 0.000 0.257 93 N C -1.277 174.218 175.510 -0.025 0.000 1.373 93 N CA -0.197 52.846 53.050 -0.011 0.000 0.843 93 N CB 2.197 40.687 38.487 0.005 0.000 1.503 93 N HN 0.810 nan 8.380 nan 0.000 0.504 94 V N -2.268 117.622 119.914 -0.038 0.000 2.876 94 V HA 0.732 4.852 4.120 0.000 0.000 0.312 94 V C -1.405 174.675 176.094 -0.023 0.000 1.085 94 V CA -0.639 61.638 62.300 -0.039 0.000 0.945 94 V CB 1.788 33.566 31.823 -0.073 0.000 1.017 94 V HN 0.828 nan 8.190 nan 0.000 0.428 95 D N 1.931 122.324 120.400 -0.012 0.000 2.757 95 D HA 0.698 5.338 4.640 0.000 0.000 0.249 95 D C -1.307 174.992 176.300 -0.001 0.000 1.168 95 D CA -0.142 53.857 54.000 -0.003 0.000 0.870 95 D CB 2.231 43.036 40.800 0.009 0.000 1.411 95 D HN 0.651 nan 8.370 nan 0.000 0.525 96 V N 2.669 122.580 119.914 -0.004 0.000 2.588 96 V HA 0.592 4.712 4.120 0.000 0.000 0.304 96 V C -0.147 175.947 176.094 0.000 0.000 1.042 96 V CA -0.672 61.624 62.300 -0.007 0.000 0.877 96 V CB 2.055 33.869 31.823 -0.015 0.000 0.996 96 V HN 0.628 nan 8.190 nan 0.000 0.425 97 T N 5.647 120.204 114.554 0.006 0.000 2.864 97 T HA 0.602 4.952 4.350 0.000 0.000 0.299 97 T C -0.232 174.469 174.700 0.002 0.000 1.011 97 T CA -0.192 61.914 62.100 0.010 0.000 0.975 97 T CB 0.830 69.714 68.868 0.027 0.000 0.962 97 T HN 0.410 nan 8.240 nan 0.000 0.448 98 I N 3.708 124.274 120.570 -0.006 0.000 2.474 98 I HA 0.402 4.572 4.170 0.000 0.000 0.287 98 I C -0.066 176.043 176.117 -0.014 0.000 1.048 98 I CA -0.544 60.746 61.300 -0.015 0.000 1.383 98 I CB 0.809 38.802 38.000 -0.012 0.000 1.412 98 I HN 0.501 nan 8.210 nan 0.000 0.531 99 I N 6.205 126.759 120.570 -0.026 0.000 2.466 99 I HA 0.601 4.771 4.170 0.000 0.000 0.279 99 I C -0.306 175.784 176.117 -0.044 0.000 1.033 99 I CA -0.237 61.044 61.300 -0.032 0.000 1.123 99 I CB 1.303 39.286 38.000 -0.029 0.000 1.237 99 I HN 0.639 nan 8.210 nan 0.000 0.460 100 A N 4.177 126.981 122.820 -0.027 0.000 2.488 100 A HA 0.484 4.804 4.320 0.000 0.000 0.295 100 A C 0.055 177.644 177.584 0.009 0.000 1.045 100 A CA -0.464 51.572 52.037 -0.002 0.000 0.703 100 A CB 2.044 21.041 19.000 -0.005 0.000 1.271 100 A HN 0.568 nan 8.150 nan 0.000 0.400 101 Q N 1.118 120.944 119.800 0.043 0.000 2.172 101 Q HA 0.381 4.721 4.340 0.000 0.000 0.200 101 Q C 0.448 176.474 176.000 0.044 0.000 0.964 101 Q CA 2.099 57.929 55.803 0.046 0.000 0.855 101 Q CB 0.129 28.912 28.738 0.074 0.000 0.918 101 Q HN 1.618 nan 8.270 nan 0.000 0.444 102 A N -0.547 122.295 122.820 0.036 0.000 2.597 102 A HA 0.602 4.922 4.320 0.000 0.000 0.292 102 A C -2.812 174.591 177.584 -0.301 0.000 1.057 102 A CA -1.163 50.855 52.037 -0.032 0.000 0.674 102 A CB 0.842 19.901 19.000 0.098 0.000 1.278 102 A HN 0.084 nan 8.150 nan 0.000 0.416 103 P HA 0.384 nan 4.420 nan 0.000 0.293 103 P C -0.674 176.598 177.300 -0.046 0.000 1.304 103 P CA -0.425 62.578 63.100 -0.161 0.000 0.767 103 P CB 0.522 32.142 31.700 -0.133 0.000 1.247 104 K N 0.263 120.673 120.400 0.018 0.000 2.447 104 K HA 0.089 4.410 4.320 0.000 0.000 0.281 104 K C 1.268 177.895 176.600 0.045 0.000 1.031 104 K CA 0.428 56.726 56.287 0.018 0.000 1.019 104 K CB -0.086 32.419 32.500 0.008 0.000 0.918 104 K HN 0.273 nan 8.250 nan 0.000 0.476 105 M N 3.703 123.320 119.600 0.029 0.000 2.545 105 M HA -0.001 4.479 4.480 0.000 0.000 0.264 105 M C 1.575 177.883 176.300 0.013 0.000 1.155 105 M CA 0.455 55.793 55.300 0.063 0.000 1.162 105 M CB -0.874 31.746 32.600 0.033 0.000 1.330 105 M HN 0.713 nan 8.290 nan 0.000 0.479 106 L N 2.098 123.300 121.223 -0.035 0.000 2.058 106 L HA -0.233 4.108 4.340 0.000 0.000 0.226 106 L C -0.784 176.003 176.870 -0.138 0.000 1.089 106 L CA 2.649 57.447 54.840 -0.070 0.000 0.799 106 L CB -1.822 40.199 42.059 -0.064 0.000 0.900 106 L HN 0.127 nan 8.230 nan 0.000 0.442 107 P HA -0.133 nan 4.420 nan 0.000 0.216 107 P C 0.819 177.913 177.300 -0.343 0.000 1.150 107 P CA 1.890 64.762 63.100 -0.380 0.000 0.837 107 P CB -0.197 31.103 31.700 -0.666 0.000 0.786 108 H N -2.487 116.561 119.070 -0.037 0.000 2.553 108 H HA 0.218 4.774 4.556 0.000 0.000 0.265 108 H C 1.882 177.171 175.328 -0.065 0.000 0.964 108 H CA -0.140 55.878 56.048 -0.050 0.000 1.156 108 H CB -0.350 29.393 29.762 -0.032 0.000 1.411 108 H HN 0.053 nan 8.280 nan 0.000 0.558 109 I N 1.321 121.901 120.570 0.016 0.000 2.179 109 I HA -0.151 4.019 4.170 0.000 0.000 0.242 109 I C -0.647 175.448 176.117 -0.037 0.000 1.088 109 I CA 0.960 62.257 61.300 -0.005 0.000 1.357 109 I CB -0.647 37.346 38.000 -0.013 0.000 1.051 109 I HN 0.208 nan 8.210 nan 0.000 0.409 110 P HA -0.199 nan 4.420 nan 0.000 0.218 110 P C 1.445 178.680 177.300 -0.108 0.000 1.148 110 P CA 1.235 64.295 63.100 -0.067 0.000 0.822 110 P CB 0.045 31.706 31.700 -0.065 0.000 0.784 111 Q N -0.896 118.815 119.800 -0.149 0.000 2.079 111 Q HA -0.085 4.256 4.340 0.000 0.000 0.200 111 Q C 2.117 177.897 176.000 -0.367 0.000 0.974 111 Q CA 1.618 57.235 55.803 -0.309 0.000 0.840 111 Q CB -0.777 27.762 28.738 -0.333 0.000 0.898 111 Q HN 0.146 nan 8.270 nan 0.000 0.430 112 M N -0.626 118.871 119.600 -0.170 0.000 2.108 112 M HA -0.230 4.250 4.480 0.000 0.000 0.261 112 M C 2.110 178.395 176.300 -0.026 0.000 1.066 112 M CA 1.746 57.015 55.300 -0.052 0.000 1.107 112 M CB -0.187 32.415 32.600 0.003 0.000 1.356 112 M HN 0.123 nan 8.290 nan 0.000 0.406 113 R N -0.437 120.034 120.500 -0.050 0.000 2.081 113 R HA -0.102 4.238 4.340 0.000 0.000 0.235 113 R C 2.153 178.443 176.300 -0.017 0.000 1.131 113 R CA 1.379 57.462 56.100 -0.028 0.000 0.960 113 R CB -0.734 29.548 30.300 -0.031 0.000 0.856 113 R HN 0.234 nan 8.270 nan 0.000 0.436 114 V N 0.963 120.843 119.914 -0.056 0.000 2.219 114 V HA -0.296 3.825 4.120 0.000 0.000 0.248 114 V C 2.160 178.315 176.094 0.102 0.000 1.053 114 V CA 1.926 64.211 62.300 -0.026 0.000 1.009 114 V CB -0.645 31.109 31.823 -0.114 0.000 0.636 114 V HN 0.145 nan 8.190 nan 0.000 0.445 115 F N -0.264 119.677 119.950 -0.015 0.000 2.115 115 F HA -0.200 4.327 4.527 -0.000 0.000 0.300 115 F C 2.249 178.024 175.800 -0.041 0.000 1.092 115 F CA 1.265 59.252 58.000 -0.022 0.000 1.245 115 F CB -1.045 37.942 39.000 -0.021 0.000 0.995 115 F HN 0.112 nan 8.300 nan 0.000 0.481 116 I N -0.592 120.064 120.570 0.144 0.000 2.233 116 I HA -0.242 3.928 4.170 0.000 0.000 0.243 116 I C 2.557 178.648 176.117 -0.043 0.000 1.093 116 I CA 1.166 62.477 61.300 0.018 0.000 1.380 116 I CB -0.661 37.331 38.000 -0.013 0.000 1.067 116 I HN 0.039 nan 8.210 nan 0.000 0.413 117 A N 0.238 123.048 122.820 -0.017 0.000 1.969 117 A HA -0.198 4.122 4.320 0.000 0.000 0.218 117 A C 2.185 179.759 177.584 -0.016 0.000 1.169 117 A CA 1.545 53.561 52.037 -0.035 0.000 0.635 117 A CB -0.490 18.510 19.000 0.001 0.000 0.810 117 A HN 0.440 nan 8.150 nan 0.000 0.445 118 E N -0.395 119.824 120.200 0.033 0.000 2.107 118 E HA -0.141 4.209 4.350 0.000 0.000 0.191 118 E C 1.262 177.878 176.600 0.026 0.000 0.982 118 E CA 0.968 57.398 56.400 0.049 0.000 0.809 118 E CB -0.141 29.615 29.700 0.092 0.000 0.756 118 E HN 0.491 nan 8.360 nan 0.000 0.459 119 D N 0.569 120.967 120.400 -0.003 0.000 2.144 119 D HA -0.075 4.565 4.640 0.000 0.000 0.200 119 D C 1.582 177.827 176.300 -0.092 0.000 0.978 119 D CA 0.826 54.808 54.000 -0.030 0.000 0.833 119 D CB 0.110 40.878 40.800 -0.053 0.000 0.961 119 D HN 0.127 nan 8.370 nan 0.000 0.470 120 L N -0.479 120.603 121.223 -0.234 0.000 2.592 120 L HA 0.226 4.566 4.340 0.000 0.000 0.227 120 L C 1.072 177.843 176.870 -0.165 0.000 1.127 120 L CA 0.042 54.534 54.840 -0.580 0.000 0.884 120 L CB -0.201 41.412 42.059 -0.743 0.000 1.065 120 L HN 0.052 nan 8.230 nan 0.000 0.457 121 G N 1.520 110.327 108.800 0.012 0.000 2.390 121 G HA2 -0.315 3.646 3.960 0.000 0.000 0.299 121 G HA3 -0.315 3.646 3.960 0.000 0.000 0.299 121 G C 0.286 175.199 174.900 0.022 0.000 1.002 121 G CA 0.494 45.644 45.100 0.082 0.000 0.979 121 G HN 0.546 nan 8.290 nan 0.000 0.513 122 C N -2.603 116.662 119.300 -0.057 0.000 2.871 122 C HA 0.877 5.337 4.460 0.000 0.000 0.351 122 C C 0.614 175.544 174.990 -0.099 0.000 1.338 122 C CA -1.944 56.985 59.018 -0.148 0.000 1.686 122 C CB 0.764 28.413 27.740 -0.151 0.000 2.135 122 C HN 0.509 nan 8.230 nan 0.000 0.476 123 H N 0.100 119.178 119.070 0.014 0.000 2.707 123 H HA 0.199 4.755 4.556 0.000 0.000 0.359 123 H C 1.096 176.421 175.328 -0.004 0.000 1.113 123 H CA -0.191 55.862 56.048 0.009 0.000 1.422 123 H CB 0.612 30.381 29.762 0.012 0.000 1.443 123 H HN 0.597 nan 8.280 nan 0.000 0.591 124 M N 1.184 120.861 119.600 0.129 0.000 2.267 124 M HA -0.181 4.300 4.480 0.000 0.000 0.263 124 M C 1.219 177.547 176.300 0.046 0.000 1.063 124 M CA 1.377 56.711 55.300 0.056 0.000 1.090 124 M CB -0.093 32.526 32.600 0.032 0.000 1.392 124 M HN 0.684 nan 8.290 nan 0.000 0.422 125 D N 0.231 120.675 120.400 0.074 0.000 2.351 125 D HA -0.150 4.490 4.640 0.000 0.000 0.216 125 D C 0.955 177.285 176.300 0.049 0.000 0.968 125 D CA 0.947 54.980 54.000 0.055 0.000 0.899 125 D CB 0.111 40.948 40.800 0.061 0.000 0.907 125 D HN 0.276 nan 8.370 nan 0.000 0.514 126 D N -0.686 119.742 120.400 0.047 0.000 2.360 126 D HA 0.052 4.692 4.640 0.000 0.000 0.210 126 D C -0.227 176.064 176.300 -0.016 0.000 1.047 126 D CA 0.166 54.173 54.000 0.013 0.000 0.854 126 D CB 0.946 41.739 40.800 -0.011 0.000 0.936 126 D HN 0.055 nan 8.370 nan 0.000 0.514 127 V N 1.371 121.277 119.914 -0.012 0.000 2.417 127 V HA 0.340 4.461 4.120 0.000 0.000 0.291 127 V C -0.326 175.759 176.094 -0.014 0.000 1.024 127 V CA -0.869 61.415 62.300 -0.026 0.000 0.861 127 V CB 1.751 33.554 31.823 -0.033 0.000 0.985 127 V HN -0.085 nan 8.190 nan 0.000 0.436 128 N N 3.218 121.909 118.700 -0.015 0.000 2.295 128 N HA 0.736 5.476 4.740 0.000 0.000 0.293 128 N C -1.566 173.938 175.510 -0.011 0.000 1.040 128 N CA -0.321 52.723 53.050 -0.010 0.000 0.840 128 N CB 2.128 40.612 38.487 -0.004 0.000 1.468 128 N HN 0.395 nan 8.380 nan 0.000 0.478 129 V N 3.168 123.076 119.914 -0.010 0.000 2.686 129 V HA 0.540 4.660 4.120 0.000 0.000 0.306 129 V C -0.479 175.611 176.094 -0.006 0.000 1.065 129 V CA -0.749 61.546 62.300 -0.008 0.000 0.894 129 V CB 1.632 33.450 31.823 -0.008 0.000 1.004 129 V HN 0.792 nan 8.190 nan 0.000 0.424 130 K N 3.359 123.757 120.400 -0.003 0.000 2.372 130 K HA 1.017 5.337 4.320 0.000 0.000 0.251 130 K C -1.014 175.584 176.600 -0.002 0.000 1.055 130 K CA -0.955 55.330 56.287 -0.003 0.000 0.879 130 K CB 2.822 35.321 32.500 -0.002 0.000 1.384 130 K HN 0.816 nan 8.250 nan 0.000 0.465 131 A N 0.291 123.109 122.820 -0.003 0.000 2.515 131 A HA 0.696 5.016 4.320 0.000 0.000 0.298 131 A C -1.266 176.315 177.584 -0.005 0.000 1.059 131 A CA -0.597 51.438 52.037 -0.004 0.000 0.698 131 A CB 2.190 21.188 19.000 -0.003 0.000 1.289 131 A HN 0.691 nan 8.150 nan 0.000 0.404 132 T N 0.158 114.708 114.554 -0.006 0.000 2.853 132 T HA 0.699 5.049 4.350 0.000 0.000 0.311 132 T C -0.183 174.509 174.700 -0.013 0.000 1.307 132 T CA 0.333 62.428 62.100 -0.008 0.000 1.019 132 T CB 1.414 70.279 68.868 -0.005 0.000 1.264 132 T HN 1.501 nan 8.240 nan 0.000 0.497 133 T N -0.286 114.261 114.554 -0.013 0.000 2.912 133 T HA 0.484 4.834 4.350 0.000 0.000 0.280 133 T C 1.161 175.844 174.700 -0.029 0.000 0.989 133 T CA -0.044 62.044 62.100 -0.019 0.000 0.995 133 T CB 1.006 69.868 68.868 -0.009 0.000 1.077 133 T HN 0.714 nan 8.240 nan 0.000 0.531 134 T N -1.708 112.820 114.554 -0.043 0.000 3.244 134 T HA 0.201 4.551 4.350 0.000 0.000 0.254 134 T C 0.145 174.826 174.700 -0.032 0.000 1.024 134 T CA -0.556 61.513 62.100 -0.050 0.000 0.920 134 T CB -0.636 68.176 68.868 -0.093 0.000 1.042 134 T HN 0.751 nan 8.240 nan 0.000 0.572 135 E N 1.865 122.054 120.200 -0.018 0.000 2.360 135 E HA -0.227 4.123 4.350 0.000 0.000 0.238 135 E C 0.281 176.878 176.600 -0.004 0.000 1.186 135 E CA 0.684 57.079 56.400 -0.008 0.000 0.719 135 E CB -1.351 28.344 29.700 -0.008 0.000 1.236 135 E HN 0.593 nan 8.360 nan 0.000 0.386 136 K N -3.183 117.215 120.400 -0.002 0.000 3.587 136 K HA -0.200 4.121 4.320 0.000 0.000 0.294 136 K C 0.666 177.268 176.600 0.002 0.000 1.279 136 K CA 1.250 57.541 56.287 0.007 0.000 1.004 136 K CB -1.676 30.832 32.500 0.014 0.000 1.276 136 K HN 0.388 nan 8.250 nan 0.000 0.459 137 L N 0.954 122.169 121.223 -0.013 0.000 2.418 137 L HA 0.492 4.833 4.340 0.000 0.000 0.265 137 L C 1.440 178.282 176.870 -0.046 0.000 1.143 137 L CA 0.726 55.555 54.840 -0.018 0.000 0.809 137 L CB 0.970 43.018 42.059 -0.019 0.000 1.124 137 L HN 0.446 nan 8.230 nan 0.000 0.456 138 G N 1.574 110.360 108.800 -0.023 0.000 2.741 138 G HA2 -0.335 3.625 3.960 0.000 0.000 0.222 138 G HA3 -0.335 3.625 3.960 0.000 0.000 0.222 138 G C 0.068 174.966 174.900 -0.004 0.000 1.364 138 G CA 0.336 45.414 45.100 -0.037 0.000 0.866 138 G HN 0.844 nan 8.290 nan 0.000 0.555 139 F N -0.596 119.379 119.950 0.041 0.000 2.234 139 F HA 0.071 4.598 4.527 -0.000 0.000 0.299 139 F C 2.644 178.476 175.800 0.054 0.000 1.087 139 F CA 1.988 60.014 58.000 0.044 0.000 1.340 139 F CB -1.111 37.907 39.000 0.030 0.000 1.031 139 F HN 0.680 nan 8.300 nan 0.000 0.500 140 T N -1.426 112.831 114.554 -0.495 0.000 2.770 140 T HA 0.037 4.388 4.350 0.000 0.000 0.263 140 T C 2.298 176.969 174.700 -0.047 0.000 1.039 140 T CA 0.939 62.884 62.100 -0.259 0.000 1.142 140 T CB -1.472 67.156 68.868 -0.401 0.000 0.868 140 T HN 0.396 nan 8.240 nan 0.000 0.435 141 G N 1.582 110.334 108.800 -0.080 0.000 2.440 141 G HA2 -0.206 3.754 3.960 0.000 0.000 0.218 141 G HA3 -0.206 3.754 3.960 0.000 0.000 0.218 141 G C 1.784 176.712 174.900 0.047 0.000 1.154 141 G CA 0.261 45.353 45.100 -0.012 0.000 0.767 141 G HN 0.491 nan 8.290 nan 0.000 0.552 142 R N 0.088 120.633 120.500 0.074 0.000 2.313 142 R HA 0.211 4.551 4.340 0.000 0.000 0.199 142 R C 1.520 177.912 176.300 0.154 0.000 0.958 142 R CA 0.413 56.575 56.100 0.103 0.000 1.047 142 R CB 0.046 30.412 30.300 0.109 0.000 0.955 142 R HN 0.386 nan 8.270 nan 0.000 0.481 143 G N 1.604 110.528 108.800 0.207 0.000 2.225 143 G HA2 -0.280 3.681 3.960 0.000 0.000 0.264 143 G HA3 -0.280 3.681 3.960 0.000 0.000 0.264 143 G C 0.249 175.447 174.900 0.496 0.000 1.060 143 G CA 0.285 45.594 45.100 0.348 0.000 0.833 143 G HN 0.448 nan 8.290 nan 0.000 0.498 144 E N -0.935 119.506 120.200 0.402 0.000 2.415 144 E HA 0.415 4.766 4.350 0.000 0.000 0.197 144 E C 1.494 178.213 176.600 0.198 0.000 1.007 144 E CA 0.644 57.256 56.400 0.352 0.000 0.890 144 E CB 0.561 30.423 29.700 0.271 0.000 0.891 144 E HN 0.881 nan 8.360 nan 0.000 0.496 145 G N 0.168 109.020 108.800 0.087 0.000 2.489 145 G HA2 0.474 4.434 3.960 0.000 0.000 0.305 145 G HA3 0.474 4.434 3.960 0.000 0.000 0.305 145 G C -1.722 173.026 174.900 -0.254 0.000 1.311 145 G CA -0.882 43.996 45.100 -0.369 0.000 0.813 145 G HN -0.024 nan 8.290 nan 0.000 0.480 146 I N 0.996 121.408 120.570 -0.264 0.000 2.466 146 I HA 0.603 4.773 4.170 0.000 0.000 0.289 146 I C 0.439 176.521 176.117 -0.058 0.000 1.026 146 I CA -0.818 60.405 61.300 -0.128 0.000 1.078 146 I CB 1.806 39.719 38.000 -0.146 0.000 1.249 146 I HN 0.755 nan 8.210 nan 0.000 0.429 147 A N 5.101 127.894 122.820 -0.046 0.000 2.269 147 A HA 0.824 5.144 4.320 0.000 0.000 0.327 147 A C -0.981 176.512 177.584 -0.150 0.000 1.112 147 A CA -0.453 51.519 52.037 -0.108 0.000 0.865 147 A CB 1.766 20.779 19.000 0.021 0.000 1.227 147 A HN 0.819 nan 8.150 nan 0.000 0.498 148 C N -0.231 118.910 119.300 -0.265 0.000 3.090 148 C HA 0.734 5.194 4.460 0.000 0.000 0.347 148 C C -1.302 173.613 174.990 -0.125 0.000 1.147 148 C CA -0.339 58.588 59.018 -0.152 0.000 1.305 148 C CB 0.944 28.601 27.740 -0.139 0.000 1.692 148 C HN 0.967 nan 8.230 nan 0.000 0.506 149 E N 2.285 122.493 120.200 0.012 0.000 2.275 149 E HA 0.721 5.071 4.350 0.000 0.000 0.270 149 E C -1.112 175.498 176.600 0.016 0.000 0.882 149 E CA -0.292 56.162 56.400 0.089 0.000 0.758 149 E CB 2.084 31.932 29.700 0.247 0.000 1.195 149 E HN 0.988 nan 8.360 nan 0.000 0.419 150 A N 2.448 125.231 122.820 -0.062 0.000 2.449 150 A HA 0.708 5.028 4.320 0.000 0.000 0.302 150 A C -0.932 176.631 177.584 -0.034 0.000 1.048 150 A CA -0.668 51.340 52.037 -0.048 0.000 0.708 150 A CB 1.344 20.305 19.000 -0.065 0.000 1.274 150 A HN 0.366 nan 8.150 nan 0.000 0.410 151 V N -1.378 118.548 119.914 0.019 0.000 2.769 151 V HA 1.016 5.136 4.120 0.000 0.000 0.312 151 V C -0.074 176.030 176.094 0.016 0.000 1.061 151 V CA -0.335 61.994 62.300 0.048 0.000 0.931 151 V CB 1.165 33.036 31.823 0.080 0.000 1.010 151 V HN 2.115 nan 8.190 nan 0.000 0.433 152 A N 3.373 126.205 122.820 0.019 0.000 2.515 152 A HA 0.933 5.253 4.320 0.000 0.000 0.298 152 A C -1.691 175.901 177.584 0.015 0.000 1.059 152 A CA -0.634 51.404 52.037 0.002 0.000 0.698 152 A CB 1.937 20.929 19.000 -0.013 0.000 1.289 152 A HN 1.211 nan 8.150 nan 0.000 0.404 153 L N 1.621 122.853 121.223 0.015 0.000 2.406 153 L HA 0.647 4.987 4.340 0.000 0.000 0.272 153 L C -1.012 175.889 176.870 0.051 0.000 0.980 153 L CA -0.032 54.826 54.840 0.030 0.000 0.831 153 L CB 1.481 43.559 42.059 0.032 0.000 1.253 153 L HN 0.713 nan 8.230 nan 0.000 0.406 154 L N 4.530 125.790 121.223 0.061 0.000 2.334 154 L HA 0.598 4.938 4.340 0.000 0.000 0.270 154 L C -0.578 176.387 176.870 0.159 0.000 1.018 154 L CA -0.806 54.106 54.840 0.120 0.000 0.811 154 L CB 2.065 44.151 42.059 0.045 0.000 1.271 154 L HN 0.449 nan 8.230 nan 0.000 0.443 155 I N 1.538 122.235 120.570 0.211 0.000 2.354 155 I HA 0.266 4.437 4.170 0.000 0.000 0.292 155 I C 0.147 176.393 176.117 0.216 0.000 0.989 155 I CA -0.524 60.883 61.300 0.178 0.000 1.188 155 I CB 1.528 39.603 38.000 0.125 0.000 1.342 155 I HN 0.545 nan 8.210 nan 0.000 0.457 156 K N 0.000 120.495 120.400 0.158 0.000 2.780 156 K HA 0.000 4.320 4.320 0.000 0.000 0.191 156 K CA 0.000 56.310 56.287 0.038 0.000 0.838 156 K CB 0.000 32.522 32.500 0.036 0.000 1.064 156 K HN 0.000 nan 8.250 nan 0.000 0.543