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 3hpe_1_A DATA FIRST_RESID 18 DATA SEQUENCE KPYTIDKANS SVWFEVKHFK FNETRGVFDS FDGKIDADPN TKALNVFEGK DATA SEQUENCE IDIKSINTRN KKRDDHLKTA EFFDVVKYPK GSFKMTKYED GKIHGDLTLH DATA SEQUENCE GVTKPVVLEA KIQAPLQNPM NKKEFMVLQA EGKINRKDFG IGKTFSDAVV DATA SEQUENCE GDEVKIELKL EAYA 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 18 K HA 0.000 nan 4.320 nan 0.000 0.191 18 K C 0.000 176.572 176.600 -0.047 0.000 0.988 18 K CA 0.000 56.294 56.287 0.012 0.000 0.838 18 K CB 0.000 32.554 32.500 0.090 0.000 1.064 19 P HA 0.431 nan 4.420 nan 0.000 0.283 19 P C -1.312 175.922 177.300 -0.110 0.000 1.278 19 P CA -0.475 62.642 63.100 0.028 0.000 0.834 19 P CB 0.683 32.411 31.700 0.048 0.000 1.150 20 Y N -1.118 119.228 120.300 0.077 0.000 2.512 20 Y HA 0.458 5.005 4.550 -0.005 0.000 0.348 20 Y C 0.516 176.485 175.900 0.115 0.000 0.990 20 Y CA -0.387 57.774 58.100 0.101 0.000 1.033 20 Y CB 2.407 40.928 38.460 0.102 0.000 1.259 20 Y HN 0.344 nan 8.280 nan 0.000 0.461 21 T N 0.641 115.375 114.554 0.301 0.000 2.807 21 T HA 0.612 4.959 4.350 -0.005 0.000 0.279 21 T C -0.536 174.323 174.700 0.264 0.000 0.993 21 T CA -0.696 61.536 62.100 0.221 0.000 0.970 21 T CB 0.561 69.510 68.868 0.135 0.000 0.950 21 T HN 0.490 nan 8.240 nan 0.000 0.441 22 I N 3.527 124.225 120.570 0.213 0.000 2.517 22 I HA 0.085 4.252 4.170 -0.005 0.000 0.285 22 I C 0.558 176.782 176.117 0.178 0.000 1.106 22 I CA -0.160 61.276 61.300 0.228 0.000 1.402 22 I CB 0.380 38.519 38.000 0.231 0.000 1.399 22 I HN 0.735 nan 8.210 nan 0.000 0.535 23 D N 8.000 128.537 120.400 0.228 0.000 2.346 23 D HA 0.004 4.641 4.640 -0.005 0.000 0.260 23 D C 0.816 177.168 176.300 0.086 0.000 1.252 23 D CA -0.035 54.038 54.000 0.122 0.000 0.895 23 D CB 0.876 41.776 40.800 0.167 0.000 1.097 23 D HN 0.272 nan 8.370 nan 0.000 0.489 24 K N 3.088 123.486 120.400 -0.005 0.000 2.365 24 K HA 0.006 4.323 4.320 -0.005 0.000 0.199 24 K C 1.447 178.038 176.600 -0.014 0.000 1.045 24 K CA 0.606 56.855 56.287 -0.063 0.000 0.962 24 K CB -0.005 32.365 32.500 -0.216 0.000 0.759 24 K HN 0.499 nan 8.250 nan 0.000 0.469 25 A N 1.310 124.126 122.820 -0.007 0.000 2.119 25 A HA -0.021 4.296 4.320 -0.005 0.000 0.216 25 A C 1.323 178.934 177.584 0.045 0.000 1.152 25 A CA 0.823 52.861 52.037 0.002 0.000 0.708 25 A CB 0.015 19.002 19.000 -0.022 0.000 0.805 25 A HN 0.200 nan 8.150 nan 0.000 0.460 26 N N -0.459 118.288 118.700 0.079 0.000 2.197 26 N HA 0.149 4.886 4.740 -0.005 0.000 0.228 26 N C -0.797 174.810 175.510 0.162 0.000 1.212 26 N CA 0.152 53.265 53.050 0.106 0.000 0.883 26 N CB 0.914 39.451 38.487 0.084 0.000 1.107 26 N HN 0.167 nan 8.380 nan 0.000 0.519 27 S N 0.127 115.955 115.700 0.213 0.000 2.536 27 S HA 0.651 5.118 4.470 -0.005 0.000 0.298 27 S C -0.200 174.609 174.600 0.348 0.000 1.083 27 S CA -0.598 57.781 58.200 0.298 0.000 0.995 27 S CB 2.254 65.697 63.200 0.404 0.000 1.058 27 S HN 0.260 nan 8.310 nan 0.000 0.488 28 S N 0.475 116.278 115.700 0.171 0.000 2.556 28 S HA 0.743 5.210 4.470 -0.005 0.000 0.271 28 S C -1.474 172.955 174.600 -0.284 0.000 1.135 28 S CA -0.751 57.429 58.200 -0.032 0.000 0.858 28 S CB 1.276 64.525 63.200 0.081 0.000 1.114 28 S HN 0.399 nan 8.310 nan 0.000 0.468 29 V N 2.158 121.769 119.914 -0.506 0.000 2.349 29 V HA 0.510 4.627 4.120 -0.005 0.000 0.284 29 V C -1.354 174.601 176.094 -0.232 0.000 1.014 29 V CA -0.385 61.712 62.300 -0.339 0.000 0.826 29 V CB 0.276 31.828 31.823 -0.451 0.000 1.009 29 V HN 0.923 nan 8.190 nan 0.000 0.431 30 W N 4.742 126.032 121.300 -0.017 0.000 2.639 30 W HA 0.812 5.472 4.660 -0.000 0.000 0.347 30 W C -0.331 176.233 176.519 0.075 0.000 1.067 30 W CA -0.770 56.537 57.345 -0.064 0.000 1.218 30 W CB 1.725 31.115 29.460 -0.117 0.000 1.393 30 W HN 0.566 nan 8.180 nan 0.000 0.557 31 F N -0.210 119.883 119.950 0.237 0.000 2.593 31 F HA 0.782 5.307 4.527 -0.004 0.000 0.320 31 F C -0.859 175.017 175.800 0.126 0.000 1.060 31 F CA -1.672 56.419 58.000 0.151 0.000 0.940 31 F CB 1.828 40.896 39.000 0.114 0.000 1.268 31 F HN 0.326 nan 8.300 nan 0.000 0.475 32 E N 1.517 121.869 120.200 0.255 0.000 2.275 32 E HA 0.614 4.961 4.350 -0.005 0.000 0.270 32 E C -2.179 174.529 176.600 0.181 0.000 0.882 32 E CA -0.950 55.532 56.400 0.136 0.000 0.758 32 E CB 2.883 32.611 29.700 0.046 0.000 1.195 32 E HN 0.782 nan 8.360 nan 0.000 0.419 33 V N 4.145 124.158 119.914 0.165 0.000 2.841 33 V HA 0.446 4.563 4.120 -0.005 0.000 0.310 33 V C -1.218 174.928 176.094 0.087 0.000 1.090 33 V CA -0.882 61.494 62.300 0.127 0.000 0.930 33 V CB 1.966 33.872 31.823 0.140 0.000 1.014 33 V HN 0.597 nan 8.190 nan 0.000 0.425 34 K N 3.985 124.423 120.400 0.064 0.000 2.451 34 K HA 0.176 4.493 4.320 -0.005 0.000 0.280 34 K C -0.597 176.048 176.600 0.075 0.000 1.020 34 K CA 0.250 56.568 56.287 0.052 0.000 1.008 34 K CB 0.170 32.669 32.500 -0.002 0.000 0.917 34 K HN 0.877 nan 8.250 nan 0.000 0.478 35 H N 2.397 121.448 119.070 -0.032 0.000 2.511 35 H HA 0.211 4.764 4.556 -0.006 0.000 0.328 35 H C -0.566 174.761 175.328 -0.002 0.000 1.044 35 H CA -0.451 55.526 56.048 -0.118 0.000 1.212 35 H CB 0.047 29.698 29.762 -0.185 0.000 1.428 35 H HN 0.474 nan 8.280 nan 0.000 0.483 36 F N 3.727 123.453 119.950 -0.373 0.000 3.091 36 F HA -0.364 4.159 4.527 -0.006 0.000 0.288 36 F C 1.288 176.959 175.800 -0.215 0.000 0.907 36 F CA 1.238 59.072 58.000 -0.276 0.000 1.028 36 F CB -1.933 36.908 39.000 -0.264 0.000 1.022 36 F HN 0.905 nan 8.300 nan 0.000 0.665 37 K N -3.909 116.417 120.400 -0.122 0.000 3.376 37 K HA -0.307 4.009 4.320 -0.005 0.000 0.326 37 K C 0.976 177.249 176.600 -0.545 0.000 0.744 37 K CA 2.187 58.186 56.287 -0.481 0.000 1.436 37 K CB -1.670 30.257 32.500 -0.954 0.000 1.298 37 K HN 0.422 nan 8.250 nan 0.000 0.463 38 F N -0.375 119.631 119.950 0.093 0.000 2.740 38 F HA 0.212 4.735 4.527 -0.005 0.000 0.304 38 F C 0.770 176.616 175.800 0.077 0.000 1.098 38 F CA -0.759 57.285 58.000 0.074 0.000 1.258 38 F CB 0.430 39.467 39.000 0.063 0.000 1.061 38 F HN -0.054 nan 8.300 nan 0.000 0.598 39 N N 1.315 120.162 118.700 0.246 0.000 2.456 39 N HA 0.202 4.939 4.740 -0.005 0.000 0.288 39 N C -1.145 174.445 175.510 0.133 0.000 1.059 39 N CA -0.163 52.997 53.050 0.184 0.000 0.946 39 N CB 0.776 39.386 38.487 0.205 0.000 1.150 39 N HN -0.043 nan 8.380 nan 0.000 0.479 40 E N 0.961 121.214 120.200 0.089 0.000 2.115 40 E HA 0.275 4.622 4.350 -0.005 0.000 0.282 40 E C -0.667 175.951 176.600 0.030 0.000 0.987 40 E CA -0.338 56.096 56.400 0.056 0.000 0.797 40 E CB 0.921 30.640 29.700 0.031 0.000 1.086 40 E HN 0.364 nan 8.360 nan 0.000 0.397 41 T N 4.182 118.753 114.554 0.029 0.000 2.767 41 T HA 0.421 4.768 4.350 -0.005 0.000 0.288 41 T C 0.046 174.723 174.700 -0.039 0.000 0.963 41 T CA -0.664 61.424 62.100 -0.020 0.000 1.019 41 T CB 0.513 69.350 68.868 -0.051 0.000 0.923 41 T HN 0.205 nan 8.240 nan 0.000 0.468 42 R N 1.385 121.821 120.500 -0.108 0.000 2.711 42 R HA 0.789 5.126 4.340 -0.005 0.000 0.284 42 R C 0.133 176.185 176.300 -0.414 0.000 0.968 42 R CA -0.893 55.079 56.100 -0.214 0.000 0.924 42 R CB 2.180 32.427 30.300 -0.088 0.000 1.162 42 R HN 0.797 nan 8.270 nan 0.000 0.465 43 G N 0.232 108.440 108.800 -0.986 0.000 0.000 43 G HA2 0.558 4.515 3.960 -0.005 0.000 0.000 43 G HA3 0.558 4.515 3.960 -0.005 0.000 0.000 43 G C -1.284 172.973 174.900 -1.072 0.000 0.000 43 G CA -0.500 43.988 45.100 -1.019 0.000 0.000 43 G HN 0.470 nan 8.290 nan 0.000 0.000 44 V N -3.028 116.436 119.914 -0.750 0.000 3.141 44 V HA 0.862 4.979 4.120 -0.005 0.000 0.312 44 V C -1.235 174.579 176.094 -0.466 0.000 1.157 44 V CA -1.411 60.503 62.300 -0.643 0.000 1.041 44 V CB 1.872 33.178 31.823 -0.861 0.000 1.071 44 V HN 0.567 nan 8.190 nan 0.000 0.441 45 F N 1.148 121.041 119.950 -0.094 0.000 2.385 45 F HA 0.479 5.003 4.527 -0.005 0.000 0.360 45 F C 1.244 177.049 175.800 0.008 0.000 1.122 45 F CA -0.314 57.669 58.000 -0.029 0.000 1.090 45 F CB 1.322 40.317 39.000 -0.008 0.000 1.150 45 F HN 0.573 nan 8.300 nan 0.000 0.472 46 D N 0.790 121.245 120.400 0.091 0.000 2.264 46 D HA -0.104 4.533 4.640 -0.005 0.000 0.208 46 D C 0.663 177.014 176.300 0.085 0.000 0.966 46 D CA 1.036 55.064 54.000 0.048 0.000 0.864 46 D CB 0.385 41.168 40.800 -0.028 0.000 0.933 46 D HN 0.283 nan 8.370 nan 0.000 0.499 47 S N -0.149 115.633 115.700 0.137 0.000 2.707 47 S HA 0.497 4.964 4.470 -0.005 0.000 0.312 47 S C -0.936 173.729 174.600 0.107 0.000 1.116 47 S CA -0.882 57.328 58.200 0.017 0.000 1.078 47 S CB -0.172 63.019 63.200 -0.014 0.000 0.997 47 S HN 0.092 nan 8.310 nan 0.000 0.477 48 F N 1.432 121.371 119.950 -0.019 0.000 2.662 48 F HA 0.883 5.407 4.527 -0.005 0.000 0.312 48 F C -0.977 174.804 175.800 -0.032 0.000 1.113 48 F CA -0.968 57.010 58.000 -0.037 0.000 0.951 48 F CB 1.020 39.998 39.000 -0.035 0.000 1.344 48 F HN 0.257 nan 8.300 nan 0.000 0.462 49 D N -0.777 119.709 120.400 0.143 0.000 2.570 49 D HA 0.740 5.377 4.640 -0.005 0.000 0.244 49 D C -0.828 175.546 176.300 0.122 0.000 1.178 49 D CA -0.321 53.710 54.000 0.053 0.000 0.881 49 D CB 2.289 43.087 40.800 -0.005 0.000 1.453 49 D HN 1.102 nan 8.370 nan 0.000 0.447 50 G N -0.080 108.766 108.800 0.077 0.000 2.601 50 G HA2 0.515 4.472 3.960 -0.005 0.000 0.291 50 G HA3 0.515 4.472 3.960 -0.005 0.000 0.291 50 G C -1.668 173.251 174.900 0.033 0.000 1.456 50 G CA -0.711 44.403 45.100 0.024 0.000 0.804 50 G HN 0.327 nan 8.290 nan 0.000 0.499 51 K N 0.408 120.810 120.400 0.003 0.000 2.345 51 K HA 0.742 5.059 4.320 -0.005 0.000 0.255 51 K C -1.198 175.467 176.600 0.109 0.000 0.934 51 K CA -0.768 55.554 56.287 0.058 0.000 0.801 51 K CB 1.464 33.989 32.500 0.041 0.000 1.137 51 K HN 0.417 nan 8.250 nan 0.000 0.424 52 I N 2.722 123.401 120.570 0.181 0.000 2.533 52 I HA 0.269 4.436 4.170 -0.005 0.000 0.290 52 I C -1.097 175.171 176.117 0.251 0.000 1.056 52 I CA -0.779 60.668 61.300 0.245 0.000 1.057 52 I CB 2.122 40.275 38.000 0.256 0.000 1.240 52 I HN 0.606 nan 8.210 nan 0.000 0.423 53 D N 5.442 125.967 120.400 0.208 0.000 2.757 53 D HA 0.752 5.389 4.640 -0.005 0.000 0.249 53 D C -1.521 174.871 176.300 0.153 0.000 1.168 53 D CA -0.130 53.992 54.000 0.204 0.000 0.870 53 D CB 2.584 43.462 40.800 0.130 0.000 1.411 53 D HN 0.712 nan 8.370 nan 0.000 0.525 54 A N 2.893 125.844 122.820 0.218 0.000 2.612 54 A HA 0.417 4.734 4.320 -0.005 0.000 0.293 54 A C -1.551 176.129 177.584 0.160 0.000 1.075 54 A CA -0.762 51.332 52.037 0.095 0.000 0.680 54 A CB 1.962 20.914 19.000 -0.080 0.000 1.279 54 A HN 0.448 nan 8.150 nan 0.000 0.411 55 D N 1.540 121.982 120.400 0.069 0.000 2.412 55 D HA 0.478 5.115 4.640 -0.005 0.000 0.224 55 D C -1.769 174.561 176.300 0.050 0.000 1.093 55 D CA -1.927 52.117 54.000 0.073 0.000 0.850 55 D CB 1.591 42.419 40.800 0.047 0.000 1.046 55 D HN 0.069 nan 8.370 nan 0.000 0.507 56 P HA -0.074 nan 4.420 nan 0.000 0.218 56 P C -0.485 176.818 177.300 0.004 0.000 1.149 56 P CA 0.788 63.910 63.100 0.037 0.000 0.817 56 P CB 0.161 31.915 31.700 0.091 0.000 0.785 57 N N -0.770 117.940 118.700 0.017 0.000 2.499 57 N HA 0.265 5.002 4.740 -0.005 0.000 0.281 57 N C 0.726 176.244 175.510 0.014 0.000 1.098 57 N CA 0.729 53.784 53.050 0.008 0.000 0.979 57 N CB 0.344 38.838 38.487 0.011 0.000 1.121 57 N HN 0.065 nan 8.380 nan 0.000 0.466 58 T N -0.387 114.174 114.554 0.012 0.000 9.545 58 T HA -0.363 3.984 4.350 -0.005 0.000 0.344 58 T C 0.321 175.040 174.700 0.031 0.000 1.908 58 T CA 1.461 63.575 62.100 0.023 0.000 3.011 58 T CB -1.924 66.963 68.868 0.032 0.000 2.298 58 T HN 0.843 nan 8.240 nan 0.000 0.992 59 K N 0.502 120.909 120.400 0.012 0.000 3.035 59 K HA -0.107 4.210 4.320 -0.005 0.000 0.262 59 K C 0.302 176.915 176.600 0.022 0.000 1.024 59 K CA 0.667 56.952 56.287 -0.003 0.000 0.748 59 K CB -2.383 30.117 32.500 0.000 0.000 1.247 59 K HN 1.357 nan 8.250 nan 0.000 0.482 60 A N 1.142 123.976 122.820 0.023 0.000 2.320 60 A HA 0.471 4.788 4.320 -0.005 0.000 0.287 60 A C 0.282 177.767 177.584 -0.165 0.000 1.181 60 A CA -0.533 51.521 52.037 0.029 0.000 0.831 60 A CB 0.525 19.582 19.000 0.096 0.000 1.102 60 A HN 0.327 nan 8.150 nan 0.000 0.513 61 L N 2.727 123.631 121.223 -0.531 0.000 2.290 61 L HA 0.164 4.501 4.340 -0.005 0.000 0.284 61 L C 1.111 177.868 176.870 -0.189 0.000 1.078 61 L CA -0.353 54.192 54.840 -0.491 0.000 0.815 61 L CB 1.102 42.599 42.059 -0.936 0.000 1.162 61 L HN 1.009 nan 8.230 nan 0.000 0.435 62 N N 2.573 121.248 118.700 -0.041 0.000 2.508 62 N HA 0.039 4.776 4.740 -0.005 0.000 0.186 62 N C -0.412 175.145 175.510 0.078 0.000 1.034 62 N CA 0.491 53.565 53.050 0.040 0.000 0.885 62 N CB 0.671 39.189 38.487 0.053 0.000 1.135 62 N HN 0.255 nan 8.380 nan 0.000 0.435 63 V N 1.085 121.061 119.914 0.102 0.000 2.588 63 V HA 0.507 4.624 4.120 -0.005 0.000 0.304 63 V C -1.548 174.698 176.094 0.254 0.000 1.042 63 V CA -0.833 61.554 62.300 0.146 0.000 0.877 63 V CB 1.749 33.640 31.823 0.113 0.000 0.996 63 V HN 0.153 nan 8.190 nan 0.000 0.425 64 F N 4.462 124.459 119.950 0.078 0.000 2.991 64 F HA 0.558 5.082 4.527 -0.005 0.000 0.355 64 F C -0.409 175.502 175.800 0.186 0.000 1.262 64 F CA -0.082 57.990 58.000 0.121 0.000 1.127 64 F CB 1.200 40.274 39.000 0.124 0.000 1.447 64 F HN 0.659 nan 8.300 nan 0.000 0.584 65 E N 3.986 124.057 120.200 -0.214 0.000 2.408 65 E HA 0.879 5.226 4.350 -0.005 0.000 0.275 65 E C -0.993 175.464 176.600 -0.239 0.000 0.935 65 E CA -1.640 54.665 56.400 -0.157 0.000 0.775 65 E CB 2.811 32.476 29.700 -0.059 0.000 1.277 65 E HN 0.714 nan 8.360 nan 0.000 0.455 66 G N 0.637 109.366 108.800 -0.118 0.000 2.623 66 G HA2 0.544 4.501 3.960 -0.005 0.000 0.290 66 G HA3 0.544 4.501 3.960 -0.005 0.000 0.290 66 G C -1.641 173.249 174.900 -0.017 0.000 1.437 66 G CA -0.829 44.222 45.100 -0.082 0.000 0.798 66 G HN 0.269 nan 8.290 nan 0.000 0.488 67 K N -0.055 120.347 120.400 0.004 0.000 2.468 67 K HA 0.568 4.885 4.320 -0.005 0.000 0.252 67 K C -0.568 176.026 176.600 -0.009 0.000 0.932 67 K CA -0.716 55.565 56.287 -0.010 0.000 0.794 67 K CB 2.600 35.096 32.500 -0.007 0.000 1.241 67 K HN 0.605 nan 8.250 nan 0.000 0.428 68 I N -1.369 119.137 120.570 -0.107 0.000 2.562 68 I HA 0.449 4.616 4.170 -0.005 0.000 0.301 68 I C -0.639 175.381 176.117 -0.160 0.000 1.003 68 I CA -0.804 60.398 61.300 -0.163 0.000 1.127 68 I CB 1.831 39.499 38.000 -0.553 0.000 1.304 68 I HN 0.338 nan 8.210 nan 0.000 0.446 69 D N 5.445 125.805 120.400 -0.067 0.000 2.359 69 D HA 0.254 4.891 4.640 -0.005 0.000 0.230 69 D C 1.182 177.475 176.300 -0.010 0.000 1.118 69 D CA -0.337 53.642 54.000 -0.036 0.000 0.844 69 D CB 2.235 43.036 40.800 0.002 0.000 1.059 69 D HN 0.483 nan 8.370 nan 0.000 0.493 70 I N 2.735 123.264 120.570 -0.068 0.000 2.493 70 I HA -0.246 3.921 4.170 -0.005 0.000 0.254 70 I C 2.277 178.415 176.117 0.035 0.000 1.160 70 I CA 1.247 62.501 61.300 -0.076 0.000 1.445 70 I CB -0.455 37.465 38.000 -0.134 0.000 1.086 70 I HN 0.400 nan 8.210 nan 0.000 0.433 71 K N 0.996 121.414 120.400 0.030 0.000 2.439 71 K HA -0.026 4.291 4.320 -0.005 0.000 0.197 71 K C 1.604 178.218 176.600 0.023 0.000 1.041 71 K CA 1.123 57.423 56.287 0.022 0.000 0.970 71 K CB -0.267 32.245 32.500 0.020 0.000 0.773 71 K HN 0.250 nan 8.250 nan 0.000 0.479 72 S N 0.495 116.238 115.700 0.071 0.000 2.556 72 S HA 0.108 4.575 4.470 -0.005 0.000 0.216 72 S C 0.641 175.243 174.600 0.002 0.000 0.970 72 S CA -0.835 57.397 58.200 0.054 0.000 0.912 72 S CB -0.567 62.682 63.200 0.081 0.000 0.790 72 S HN 0.386 nan 8.310 nan 0.000 0.504 73 I N 2.346 122.879 120.570 -0.062 0.000 2.919 73 I HA -0.075 4.092 4.170 -0.005 0.000 0.303 73 I C 1.084 177.039 176.117 -0.271 0.000 1.221 73 I CA 0.453 61.480 61.300 -0.456 0.000 1.444 73 I CB 0.528 38.230 38.000 -0.497 0.000 1.331 73 I HN 0.269 nan 8.210 nan 0.000 0.572 74 N N 3.197 121.722 118.700 -0.292 0.000 3.039 74 N HA 0.034 4.771 4.740 -0.005 0.000 0.231 74 N C 1.025 176.437 175.510 -0.162 0.000 1.053 74 N CA 1.304 54.233 53.050 -0.202 0.000 1.191 74 N CB 0.615 38.978 38.487 -0.206 0.000 1.597 74 N HN 0.803 nan 8.380 nan 0.000 0.585 75 T N 0.661 115.096 114.554 -0.198 0.000 10.222 75 T HA -0.281 4.066 4.350 -0.005 0.000 0.382 75 T C -0.289 174.348 174.700 -0.106 0.000 1.698 75 T CA 1.746 63.761 62.100 -0.142 0.000 2.662 75 T CB -0.737 68.081 68.868 -0.084 0.000 2.712 75 T HN 0.635 nan 8.240 nan 0.000 1.066 76 R N 0.963 121.406 120.500 -0.095 0.000 3.261 76 R HA -0.118 4.219 4.340 -0.005 0.000 0.257 76 R C -0.550 175.715 176.300 -0.058 0.000 1.014 76 R CA 0.904 56.963 56.100 -0.068 0.000 0.681 76 R CB -1.911 28.355 30.300 -0.056 0.000 1.155 76 R HN 0.628 nan 8.270 nan 0.000 0.424 77 N N -0.100 118.565 118.700 -0.058 0.000 3.392 77 N HA 0.014 4.751 4.740 -0.005 0.000 0.223 77 N C 0.220 175.705 175.510 -0.042 0.000 1.137 77 N CA -0.426 52.595 53.050 -0.049 0.000 0.991 77 N CB 1.149 39.599 38.487 -0.062 0.000 1.602 77 N HN 0.217 nan 8.380 nan 0.000 0.702 78 K N 3.299 123.682 120.400 -0.028 0.000 2.026 78 K HA -0.117 4.200 4.320 -0.005 0.000 0.208 78 K C 1.722 178.318 176.600 -0.007 0.000 1.048 78 K CA 1.367 57.643 56.287 -0.018 0.000 0.929 78 K CB 0.028 32.522 32.500 -0.011 0.000 0.713 78 K HN 0.527 nan 8.250 nan 0.000 0.439 79 K N 0.899 121.295 120.400 -0.007 0.000 2.020 79 K HA -0.264 4.053 4.320 -0.005 0.000 0.212 79 K C 2.372 178.986 176.600 0.022 0.000 1.050 79 K CA 1.991 58.280 56.287 0.003 0.000 0.929 79 K CB -0.249 32.247 32.500 -0.007 0.000 0.714 79 K HN 0.140 nan 8.250 nan 0.000 0.443 80 R N 0.396 120.891 120.500 -0.007 0.000 2.081 80 R HA -0.143 4.194 4.340 -0.005 0.000 0.235 80 R C 1.772 178.054 176.300 -0.030 0.000 1.131 80 R CA 2.173 58.260 56.100 -0.022 0.000 0.960 80 R CB -0.120 30.121 30.300 -0.099 0.000 0.856 80 R HN 0.346 nan 8.270 nan 0.000 0.436 81 D N 0.303 120.682 120.400 -0.035 0.000 2.149 81 D HA -0.122 4.515 4.640 -0.005 0.000 0.201 81 D C 1.304 177.607 176.300 0.004 0.000 0.972 81 D CA 1.063 55.036 54.000 -0.045 0.000 0.835 81 D CB -0.196 40.569 40.800 -0.057 0.000 0.966 81 D HN 0.281 nan 8.370 nan 0.000 0.476 82 D N 0.031 120.455 120.400 0.040 0.000 2.092 82 D HA -0.166 4.470 4.640 -0.005 0.000 0.193 82 D C 1.889 178.285 176.300 0.160 0.000 0.994 82 D CA 0.880 54.928 54.000 0.081 0.000 0.828 82 D CB -0.720 40.123 40.800 0.071 0.000 0.963 82 D HN 0.456 nan 8.370 nan 0.000 0.450 83 H N 0.239 119.336 119.070 0.045 0.000 2.422 83 H HA -0.043 4.510 4.556 -0.005 0.000 0.298 83 H C 2.167 177.578 175.328 0.137 0.000 1.098 83 H CA 0.549 56.658 56.048 0.102 0.000 1.315 83 H CB 0.026 29.830 29.762 0.070 0.000 1.382 83 H HN 0.092 nan 8.280 nan 0.000 0.523 84 L N 0.332 121.554 121.223 -0.002 0.000 2.156 84 L HA -0.135 4.202 4.340 -0.005 0.000 0.208 84 L C 2.239 179.262 176.870 0.255 0.000 1.095 84 L CA 1.079 55.898 54.840 -0.034 0.000 0.770 84 L CB -0.069 41.909 42.059 -0.135 0.000 0.914 84 L HN 0.213 nan 8.230 nan 0.000 0.439 85 K N -1.130 119.381 120.400 0.185 0.000 2.365 85 K HA 0.048 4.365 4.320 -0.005 0.000 0.197 85 K C 0.900 177.642 176.600 0.237 0.000 1.042 85 K CA 0.106 56.516 56.287 0.204 0.000 0.987 85 K CB -0.075 32.493 32.500 0.114 0.000 0.779 85 K HN 0.128 nan 8.250 nan 0.000 0.484 86 T N 0.871 115.569 114.554 0.240 0.000 2.791 86 T HA 0.000 4.347 4.350 -0.005 0.000 0.323 86 T C 1.422 176.273 174.700 0.251 0.000 1.082 86 T CA 0.234 62.478 62.100 0.240 0.000 1.084 86 T CB 0.961 70.003 68.868 0.290 0.000 0.992 86 T HN 0.271 nan 8.240 nan 0.000 0.547 87 A N 1.805 124.752 122.820 0.211 0.000 2.084 87 A HA -0.135 4.182 4.320 -0.005 0.000 0.221 87 A C 2.069 179.743 177.584 0.150 0.000 1.161 87 A CA 1.733 53.891 52.037 0.201 0.000 0.653 87 A CB -0.577 18.516 19.000 0.155 0.000 0.802 87 A HN 0.942 nan 8.150 nan 0.000 0.457 88 E N -2.051 118.229 120.200 0.132 0.000 2.204 88 E HA -0.080 4.267 4.350 -0.005 0.000 0.194 88 E C 0.762 177.189 176.600 -0.289 0.000 0.989 88 E CA 1.003 57.409 56.400 0.009 0.000 0.824 88 E CB -0.069 29.725 29.700 0.157 0.000 0.756 88 E HN 0.757 nan 8.360 nan 0.000 0.477 89 F N -1.743 118.183 119.950 -0.040 0.000 2.053 89 F HA 0.172 4.696 4.527 -0.005 0.000 0.213 89 F C 1.392 177.073 175.800 -0.198 0.000 1.216 89 F CA -0.505 57.375 58.000 -0.201 0.000 1.287 89 F CB -0.430 38.425 39.000 -0.241 0.000 1.781 89 F HN -0.185 nan 8.300 nan 0.000 0.297 90 F N 0.274 120.364 119.950 0.232 0.000 2.259 90 F HA -0.010 4.513 4.527 -0.006 0.000 0.298 90 F C 0.548 176.596 175.800 0.412 0.000 1.088 90 F CA 1.342 59.488 58.000 0.243 0.000 1.358 90 F CB -0.038 39.071 39.000 0.180 0.000 1.040 90 F HN 0.114 nan 8.300 nan 0.000 0.505 91 D N 0.238 120.935 120.400 0.496 0.000 2.760 91 D HA -0.176 4.461 4.640 -0.005 0.000 0.244 91 D C 1.321 177.820 176.300 0.332 0.000 1.123 91 D CA 0.435 54.675 54.000 0.399 0.000 0.719 91 D CB -1.100 39.973 40.800 0.456 0.000 1.045 91 D HN 0.173 nan 8.370 nan 0.000 0.426 92 V N 1.207 121.282 119.914 0.270 0.000 2.370 92 V HA -0.290 3.827 4.120 -0.005 0.000 0.252 92 V C 2.401 178.558 176.094 0.105 0.000 1.068 92 V CA 2.613 65.025 62.300 0.185 0.000 1.061 92 V CB -0.198 31.700 31.823 0.124 0.000 0.656 92 V HN 0.479 nan 8.190 nan 0.000 0.455 93 V N -0.316 119.642 119.914 0.073 0.000 2.282 93 V HA -0.319 3.798 4.120 -0.005 0.000 0.249 93 V C 2.466 178.518 176.094 -0.070 0.000 1.057 93 V CA 2.967 65.273 62.300 0.009 0.000 1.032 93 V CB -0.538 31.291 31.823 0.010 0.000 0.645 93 V HN 0.697 nan 8.190 nan 0.000 0.447 94 K N -1.623 118.685 120.400 -0.152 0.000 2.186 94 K HA 0.002 4.319 4.320 -0.005 0.000 0.202 94 K C -0.303 175.873 176.600 -0.706 0.000 1.052 94 K CA 0.639 56.635 56.287 -0.484 0.000 0.965 94 K CB 0.133 32.222 32.500 -0.684 0.000 0.746 94 K HN 0.623 nan 8.250 nan 0.000 0.457 95 Y N 0.083 120.401 120.300 0.030 0.000 2.681 95 Y HA 0.277 4.824 4.550 -0.005 0.000 0.347 95 Y C -2.175 173.756 175.900 0.052 0.000 1.029 95 Y CA -2.462 55.659 58.100 0.036 0.000 1.279 95 Y CB 1.510 39.997 38.460 0.045 0.000 1.096 95 Y HN 0.065 nan 8.280 nan 0.000 0.580 96 P HA -0.055 nan 4.420 nan 0.000 0.229 96 P C -0.101 177.226 177.300 0.044 0.000 1.160 96 P CA 1.076 64.217 63.100 0.067 0.000 0.777 96 P CB 0.658 32.375 31.700 0.028 0.000 0.814 97 K N -0.440 119.994 120.400 0.058 0.000 2.328 97 K HA 0.618 4.935 4.320 -0.005 0.000 0.246 97 K C 0.032 176.627 176.600 -0.008 0.000 0.955 97 K CA -0.810 55.478 56.287 0.001 0.000 0.817 97 K CB 2.489 34.994 32.500 0.008 0.000 1.208 97 K HN -0.119 nan 8.250 nan 0.000 0.432 98 G N 0.224 108.963 108.800 -0.100 0.000 2.432 98 G HA2 0.541 4.498 3.960 -0.005 0.000 0.331 98 G HA3 0.541 4.498 3.960 -0.005 0.000 0.331 98 G C -0.933 173.925 174.900 -0.069 0.000 1.170 98 G CA -0.467 44.571 45.100 -0.103 0.000 0.943 98 G HN 0.504 nan 8.290 nan 0.000 0.483 99 S N -0.510 115.179 115.700 -0.017 0.000 2.564 99 S HA 0.776 5.242 4.470 -0.005 0.000 0.274 99 S C -1.521 173.134 174.600 0.091 0.000 1.124 99 S CA -0.826 57.385 58.200 0.018 0.000 0.869 99 S CB 2.037 65.241 63.200 0.005 0.000 1.105 99 S HN 0.948 nan 8.310 nan 0.000 0.472 100 F N 1.796 121.708 119.950 -0.063 0.000 2.557 100 F HA 0.655 5.180 4.527 -0.004 0.000 0.316 100 F C -1.319 174.456 175.800 -0.042 0.000 1.141 100 F CA -0.528 57.452 58.000 -0.034 0.000 0.922 100 F CB 1.606 40.586 39.000 -0.034 0.000 1.194 100 F HN 0.568 nan 8.300 nan 0.000 0.443 101 K N 7.878 127.839 120.400 -0.732 0.000 2.413 101 K HA 0.309 4.626 4.320 -0.005 0.000 0.257 101 K C -0.597 175.602 176.600 -0.669 0.000 0.946 101 K CA -0.737 55.261 56.287 -0.481 0.000 0.823 101 K CB 2.239 34.604 32.500 -0.226 0.000 1.109 101 K HN 0.898 nan 8.250 nan 0.000 0.427 102 M N 2.341 121.834 119.600 -0.177 0.000 2.217 102 M HA 0.000 4.477 4.480 -0.005 0.000 0.352 102 M C 0.166 176.505 176.300 0.064 0.000 1.376 102 M CA 0.863 56.235 55.300 0.121 0.000 1.107 102 M CB 0.589 33.480 32.600 0.486 0.000 1.723 102 M HN 0.657 nan 8.290 nan 0.000 0.461 103 T N 3.952 118.549 114.554 0.072 0.000 2.985 103 T HA 0.245 4.592 4.350 -0.005 0.000 0.254 103 T C -0.438 174.315 174.700 0.089 0.000 1.021 103 T CA 0.241 62.371 62.100 0.049 0.000 0.957 103 T CB 0.225 69.097 68.868 0.007 0.000 1.047 103 T HN 0.730 nan 8.240 nan 0.000 0.511 104 K N 0.433 120.936 120.400 0.172 0.000 2.580 104 K HA 0.276 4.593 4.320 -0.005 0.000 0.258 104 K C -2.372 174.440 176.600 0.354 0.000 0.936 104 K CA -0.730 55.661 56.287 0.174 0.000 0.852 104 K CB 1.498 33.994 32.500 -0.008 0.000 1.329 104 K HN 0.127 nan 8.250 nan 0.000 0.430 105 Y N 3.069 123.457 120.300 0.147 0.000 2.364 105 Y HA 0.368 4.914 4.550 -0.006 0.000 0.340 105 Y C -1.205 174.763 175.900 0.114 0.000 0.975 105 Y CA -0.295 57.887 58.100 0.137 0.000 1.089 105 Y CB 1.519 40.024 38.460 0.075 0.000 1.192 105 Y HN 0.598 nan 8.280 nan 0.000 0.454 106 E N 4.780 124.693 120.200 -0.480 0.000 2.367 106 E HA 0.195 4.542 4.350 -0.005 0.000 0.292 106 E C -1.580 174.732 176.600 -0.481 0.000 0.900 106 E CA -0.932 55.257 56.400 -0.351 0.000 0.807 106 E CB 1.101 30.753 29.700 -0.079 0.000 1.337 106 E HN 0.664 nan 8.360 nan 0.000 0.394 107 D N 2.800 122.924 120.400 -0.461 0.000 2.735 107 D HA -0.239 4.398 4.640 -0.005 0.000 0.235 107 D C 0.943 177.060 176.300 -0.305 0.000 1.175 107 D CA 1.826 55.660 54.000 -0.276 0.000 0.683 107 D CB -1.252 39.466 40.800 -0.137 0.000 1.008 107 D HN 1.197 nan 8.370 nan 0.000 0.416 108 G N -0.341 108.181 108.800 -0.464 0.000 2.195 108 G HA2 -0.334 3.622 3.960 -0.005 0.000 0.246 108 G HA3 -0.334 3.622 3.960 -0.005 0.000 0.246 108 G C 0.257 175.036 174.900 -0.202 0.000 0.984 108 G CA 0.418 45.406 45.100 -0.188 0.000 0.633 108 G HN 0.462 nan 8.290 nan 0.000 0.525 109 K N 0.515 120.702 120.400 -0.355 0.000 2.240 109 K HA 0.605 4.922 4.320 -0.005 0.000 0.271 109 K C -0.072 176.450 176.600 -0.130 0.000 1.018 109 K CA -0.584 55.550 56.287 -0.254 0.000 0.874 109 K CB 1.280 33.599 32.500 -0.301 0.000 1.098 109 K HN 0.236 nan 8.250 nan 0.000 0.458 110 I N 5.012 125.586 120.570 0.006 0.000 2.307 110 I HA 0.135 4.302 4.170 -0.005 0.000 0.287 110 I C 0.184 176.424 176.117 0.206 0.000 1.054 110 I CA -0.589 60.850 61.300 0.230 0.000 1.218 110 I CB 0.272 38.389 38.000 0.194 0.000 1.398 110 I HN 0.436 nan 8.210 nan 0.000 0.475 111 H N 4.969 124.188 119.070 0.250 0.000 2.548 111 H HA 0.655 5.208 4.556 -0.004 0.000 0.331 111 H C 0.342 175.808 175.328 0.229 0.000 1.093 111 H CA -0.379 55.798 56.048 0.215 0.000 1.367 111 H CB 1.948 31.780 29.762 0.118 0.000 1.455 111 H HN 0.770 nan 8.280 nan 0.000 0.519 112 G N 1.755 110.733 108.800 0.296 0.000 2.559 112 G HA2 0.112 4.069 3.960 -0.005 0.000 0.291 112 G HA3 0.112 4.069 3.960 -0.005 0.000 0.291 112 G C -1.619 173.190 174.900 -0.153 0.000 1.424 112 G CA -0.759 44.266 45.100 -0.126 0.000 0.786 112 G HN 0.421 nan 8.290 nan 0.000 0.485 113 D N 0.365 120.549 120.400 -0.360 0.000 2.329 113 D HA 0.479 5.116 4.640 -0.005 0.000 0.232 113 D C -0.449 175.779 176.300 -0.121 0.000 1.088 113 D CA -0.158 53.763 54.000 -0.132 0.000 0.835 113 D CB 2.117 42.857 40.800 -0.101 0.000 1.078 113 D HN 0.275 nan 8.370 nan 0.000 0.495 114 L N 2.445 123.761 121.223 0.154 0.000 2.309 114 L HA 0.512 4.849 4.340 -0.005 0.000 0.282 114 L C -0.481 176.546 176.870 0.261 0.000 1.036 114 L CA 0.067 55.065 54.840 0.264 0.000 0.806 114 L CB 1.699 43.977 42.059 0.365 0.000 1.220 114 L HN 0.190 nan 8.230 nan 0.000 0.429 115 T N 5.989 120.633 114.554 0.151 0.000 2.841 115 T HA 0.744 5.090 4.350 -0.005 0.000 0.285 115 T C -1.378 173.364 174.700 0.069 0.000 0.991 115 T CA -0.351 61.841 62.100 0.153 0.000 0.966 115 T CB 1.174 70.093 68.868 0.085 0.000 0.962 115 T HN 0.343 nan 8.240 nan 0.000 0.438 116 L N 2.979 124.267 121.223 0.108 0.000 2.513 116 L HA 0.465 4.802 4.340 -0.005 0.000 0.261 116 L C 0.320 177.246 176.870 0.094 0.000 0.945 116 L CA -0.388 54.465 54.840 0.022 0.000 0.848 116 L CB 1.232 43.125 42.059 -0.276 0.000 1.334 116 L HN 0.961 nan 8.230 nan 0.000 0.407 117 H N 3.220 122.205 119.070 -0.141 0.000 2.776 117 H HA -0.226 4.327 4.556 -0.005 0.000 0.300 117 H C 1.135 175.904 175.328 -0.931 0.000 1.161 117 H CA 1.454 57.188 56.048 -0.525 0.000 1.147 117 H CB -0.220 29.374 29.762 -0.280 0.000 1.366 117 H HN 1.118 nan 8.280 nan 0.000 0.397 118 G N -0.997 107.399 108.800 -0.674 0.000 2.184 118 G HA2 -0.313 3.644 3.960 -0.005 0.000 0.264 118 G HA3 -0.313 3.644 3.960 -0.005 0.000 0.264 118 G C 0.209 175.053 174.900 -0.093 0.000 0.975 118 G CA 0.432 45.328 45.100 -0.340 0.000 0.642 118 G HN 0.534 nan 8.290 nan 0.000 0.536 119 V N 0.712 120.621 119.914 -0.008 0.000 2.581 119 V HA 0.759 4.876 4.120 -0.005 0.000 0.303 119 V C 0.276 176.466 176.094 0.159 0.000 1.041 119 V CA -0.211 62.123 62.300 0.056 0.000 0.907 119 V CB 1.952 33.800 31.823 0.041 0.000 0.994 119 V HN 0.245 nan 8.190 nan 0.000 0.442 120 T N 4.974 119.574 114.554 0.077 0.000 2.807 120 T HA 0.577 4.924 4.350 -0.005 0.000 0.279 120 T C -0.606 174.112 174.700 0.031 0.000 0.993 120 T CA -0.790 61.379 62.100 0.115 0.000 0.970 120 T CB 1.177 70.080 68.868 0.058 0.000 0.950 120 T HN 0.497 nan 8.240 nan 0.000 0.441 121 K N 3.271 123.725 120.400 0.090 0.000 2.464 121 K HA 0.489 4.806 4.320 -0.005 0.000 0.253 121 K C -2.885 173.775 176.600 0.101 0.000 0.933 121 K CA -2.308 53.979 56.287 -0.001 0.000 0.801 121 K CB 2.444 34.849 32.500 -0.158 0.000 1.271 121 K HN 0.304 nan 8.250 nan 0.000 0.430 122 P HA 0.174 nan 4.420 nan 0.000 0.275 122 P C -0.343 177.053 177.300 0.160 0.000 1.227 122 P CA -0.360 62.803 63.100 0.106 0.000 0.781 122 P CB 0.957 32.704 31.700 0.077 0.000 0.906 123 V N 0.354 120.400 119.914 0.221 0.000 3.206 123 V HA 0.699 4.816 4.120 -0.005 0.000 0.305 123 V C -1.077 175.157 176.094 0.232 0.000 1.257 123 V CA -1.050 61.389 62.300 0.231 0.000 1.057 123 V CB 2.075 34.066 31.823 0.281 0.000 1.075 123 V HN 0.227 nan 8.190 nan 0.000 0.443 124 V N 2.609 122.605 119.914 0.136 0.000 2.483 124 V HA 0.594 4.711 4.120 -0.005 0.000 0.297 124 V C -0.861 175.239 176.094 0.011 0.000 1.027 124 V CA -0.399 61.913 62.300 0.020 0.000 0.855 124 V CB 1.157 32.906 31.823 -0.123 0.000 0.995 124 V HN 0.755 nan 8.190 nan 0.000 0.424 125 L N 3.375 124.600 121.223 0.002 0.000 2.307 125 L HA 0.609 4.946 4.340 -0.005 0.000 0.282 125 L C 0.118 176.947 176.870 -0.068 0.000 1.051 125 L CA -0.554 54.257 54.840 -0.048 0.000 0.804 125 L CB 0.989 42.984 42.059 -0.106 0.000 1.197 125 L HN 0.598 nan 8.230 nan 0.000 0.431 126 E N 1.753 121.915 120.200 -0.063 0.000 2.229 126 E HA 0.685 5.032 4.350 -0.005 0.000 0.283 126 E C -0.851 175.715 176.600 -0.057 0.000 1.030 126 E CA -0.114 56.248 56.400 -0.063 0.000 0.836 126 E CB 1.183 30.852 29.700 -0.051 0.000 1.068 126 E HN 0.692 nan 8.360 nan 0.000 0.401 127 A N 4.391 127.184 122.820 -0.044 0.000 2.430 127 A HA 0.772 5.089 4.320 -0.005 0.000 0.300 127 A C -1.060 176.509 177.584 -0.025 0.000 1.124 127 A CA -0.775 51.234 52.037 -0.047 0.000 0.766 127 A CB 1.376 20.344 19.000 -0.054 0.000 1.328 127 A HN 0.501 nan 8.150 nan 0.000 0.424 128 K N 1.417 121.789 120.400 -0.047 0.000 2.535 128 K HA 0.559 4.876 4.320 -0.005 0.000 0.250 128 K C -1.813 174.747 176.600 -0.066 0.000 0.948 128 K CA -0.510 55.753 56.287 -0.040 0.000 0.796 128 K CB 1.127 33.603 32.500 -0.039 0.000 1.216 128 K HN 0.577 nan 8.250 nan 0.000 0.432 129 I N 3.925 124.456 120.570 -0.065 0.000 2.433 129 I HA 0.311 4.478 4.170 -0.005 0.000 0.292 129 I C -0.451 175.608 176.117 -0.096 0.000 1.001 129 I CA -0.717 60.520 61.300 -0.105 0.000 1.119 129 I CB 1.753 39.677 38.000 -0.127 0.000 1.289 129 I HN 0.615 nan 8.210 nan 0.000 0.438 130 Q N 4.854 124.581 119.800 -0.120 0.000 2.333 130 Q HA 0.852 5.189 4.340 -0.005 0.000 0.267 130 Q C -0.933 174.949 176.000 -0.197 0.000 1.012 130 Q CA -0.734 54.990 55.803 -0.131 0.000 0.824 130 Q CB 3.248 31.915 28.738 -0.119 0.000 1.290 130 Q HN 0.813 nan 8.270 nan 0.000 0.449 131 A N 3.015 125.725 122.820 -0.183 0.000 2.571 131 A HA 0.556 4.873 4.320 -0.005 0.000 0.296 131 A C -2.887 174.623 177.584 -0.122 0.000 1.005 131 A CA -1.041 50.881 52.037 -0.192 0.000 0.682 131 A CB 0.814 19.713 19.000 -0.169 0.000 1.292 131 A HN 0.448 nan 8.150 nan 0.000 0.420 132 P HA 0.589 nan 4.420 nan 0.000 0.276 132 P C -0.857 176.310 177.300 -0.222 0.000 1.230 132 P CA -0.134 62.890 63.100 -0.126 0.000 0.776 132 P CB 0.509 32.178 31.700 -0.053 0.000 0.888 133 L N 2.047 123.025 121.223 -0.409 0.000 2.319 133 L HA 0.534 4.871 4.340 -0.005 0.000 0.267 133 L C 0.251 176.918 176.870 -0.339 0.000 1.011 133 L CA -0.643 53.861 54.840 -0.560 0.000 0.818 133 L CB 1.393 42.698 42.059 -1.256 0.000 1.316 133 L HN 0.476 nan 8.230 nan 0.000 0.432 134 Q N 1.691 121.473 119.800 -0.030 0.000 2.330 134 Q HA 0.264 4.601 4.340 -0.005 0.000 0.269 134 Q C -0.512 175.759 176.000 0.451 0.000 1.022 134 Q CA -0.605 55.333 55.803 0.225 0.000 0.796 134 Q CB 1.666 30.476 28.738 0.121 0.000 1.271 134 Q HN 0.577 nan 8.270 nan 0.000 0.450 135 N N 5.535 124.525 118.700 0.483 0.000 2.438 135 N HA 0.046 4.783 4.740 -0.005 0.000 0.267 135 N C -1.872 173.743 175.510 0.176 0.000 1.222 135 N CA -1.191 52.018 53.050 0.264 0.000 0.930 135 N CB 1.155 39.749 38.487 0.178 0.000 1.083 135 N HN 0.508 nan 8.380 nan 0.000 0.476 136 P HA -0.066 nan 4.420 nan 0.000 0.234 136 P C 0.938 178.278 177.300 0.067 0.000 1.167 136 P CA 0.809 63.967 63.100 0.097 0.000 0.763 136 P CB 0.434 32.184 31.700 0.083 0.000 0.835 137 M N 1.239 120.874 119.600 0.058 0.000 2.206 137 M HA -0.017 4.460 4.480 -0.005 0.000 0.249 137 M C 1.465 177.789 176.300 0.040 0.000 1.125 137 M CA 1.600 56.922 55.300 0.036 0.000 1.166 137 M CB -0.907 31.702 32.600 0.016 0.000 1.266 137 M HN -0.109 nan 8.290 nan 0.000 0.445 138 N N -0.577 118.150 118.700 0.044 0.000 2.383 138 N HA -0.031 4.705 4.740 -0.005 0.000 0.192 138 N C -0.237 175.315 175.510 0.070 0.000 1.141 138 N CA 0.345 53.419 53.050 0.041 0.000 0.851 138 N CB -0.082 38.412 38.487 0.013 0.000 0.976 138 N HN 0.122 nan 8.380 nan 0.000 0.465 139 K N -1.442 119.014 120.400 0.093 0.000 3.426 139 K HA -0.223 4.094 4.320 -0.005 0.000 0.315 139 K C -0.642 176.045 176.600 0.145 0.000 1.293 139 K CA 0.912 57.262 56.287 0.106 0.000 0.955 139 K CB -2.138 30.405 32.500 0.071 0.000 1.238 139 K HN 0.541 nan 8.250 nan 0.000 0.441 140 K N 1.519 122.041 120.400 0.203 0.000 2.185 140 K HA 0.183 4.500 4.320 -0.005 0.000 0.271 140 K C 0.472 177.274 176.600 0.336 0.000 1.013 140 K CA -0.347 56.101 56.287 0.269 0.000 0.943 140 K CB 0.921 33.611 32.500 0.317 0.000 0.998 140 K HN 0.179 nan 8.250 nan 0.000 0.468 141 E N 3.256 123.606 120.200 0.250 0.000 2.313 141 E HA 0.194 4.541 4.350 -0.005 0.000 0.276 141 E C -0.985 175.725 176.600 0.183 0.000 1.031 141 E CA -0.448 56.062 56.400 0.182 0.000 0.857 141 E CB 0.454 30.211 29.700 0.095 0.000 1.040 141 E HN 0.397 nan 8.360 nan 0.000 0.408 142 F N 2.008 121.843 119.950 -0.191 0.000 2.824 142 F HA 0.607 5.130 4.527 -0.007 0.000 0.330 142 F C -1.177 174.550 175.800 -0.122 0.000 1.175 142 F CA -1.441 56.358 58.000 -0.336 0.000 0.974 142 F CB 1.057 39.413 39.000 -1.073 0.000 1.430 142 F HN 0.435 nan 8.300 nan 0.000 0.507 143 M N 1.540 121.047 119.600 -0.156 0.000 2.484 143 M HA 0.781 5.258 4.480 -0.005 0.000 0.289 143 M C -2.335 173.908 176.300 -0.096 0.000 1.206 143 M CA -0.842 54.272 55.300 -0.310 0.000 0.892 143 M CB 2.347 34.680 32.600 -0.445 0.000 1.712 143 M HN 0.465 nan 8.290 nan 0.000 0.462 144 V N 3.755 123.596 119.914 -0.122 0.000 2.394 144 V HA 0.515 4.632 4.120 -0.005 0.000 0.282 144 V C -0.603 175.449 176.094 -0.070 0.000 1.031 144 V CA -0.597 61.702 62.300 -0.002 0.000 0.881 144 V CB 1.393 33.241 31.823 0.041 0.000 0.982 144 V HN 0.839 nan 8.190 nan 0.000 0.451 145 L N 5.277 126.473 121.223 -0.045 0.000 2.325 145 L HA 0.567 4.904 4.340 -0.005 0.000 0.281 145 L C -0.492 176.355 176.870 -0.039 0.000 1.004 145 L CA -0.157 54.632 54.840 -0.084 0.000 0.823 145 L CB 1.391 43.378 42.059 -0.119 0.000 1.236 145 L HN 0.687 nan 8.230 nan 0.000 0.415 146 Q N 4.354 124.119 119.800 -0.058 0.000 2.337 146 Q HA 0.793 5.130 4.340 -0.005 0.000 0.270 146 Q C -1.248 174.713 176.000 -0.064 0.000 1.043 146 Q CA -0.787 54.995 55.803 -0.034 0.000 0.794 146 Q CB 2.748 31.472 28.738 -0.022 0.000 1.281 146 Q HN 0.711 nan 8.270 nan 0.000 0.446 147 A N 2.430 125.219 122.820 -0.051 0.000 2.539 147 A HA 0.736 5.053 4.320 -0.005 0.000 0.296 147 A C -1.342 176.217 177.584 -0.042 0.000 1.073 147 A CA -0.615 51.380 52.037 -0.071 0.000 0.700 147 A CB 1.900 20.823 19.000 -0.128 0.000 1.296 147 A HN 0.723 nan 8.150 nan 0.000 0.405 148 E N -0.115 120.059 120.200 -0.044 0.000 2.308 148 E HA 0.584 4.931 4.350 -0.005 0.000 0.275 148 E C -0.243 176.343 176.600 -0.023 0.000 0.890 148 E CA -0.588 55.798 56.400 -0.023 0.000 0.754 148 E CB 2.536 32.224 29.700 -0.020 0.000 1.207 148 E HN 1.018 nan 8.360 nan 0.000 0.426 149 G N 1.514 110.312 108.800 -0.004 0.000 2.766 149 G HA2 0.705 4.662 3.960 -0.005 0.000 0.288 149 G HA3 0.705 4.662 3.960 -0.005 0.000 0.288 149 G C -1.525 173.396 174.900 0.035 0.000 1.408 149 G CA -0.851 44.255 45.100 0.010 0.000 0.852 149 G HN 0.403 nan 8.290 nan 0.000 0.487 150 K N -1.421 119.009 120.400 0.050 0.000 2.498 150 K HA 0.767 5.084 4.320 -0.005 0.000 0.254 150 K C -0.948 175.707 176.600 0.090 0.000 0.933 150 K CA -0.850 55.476 56.287 0.065 0.000 0.806 150 K CB 2.273 34.805 32.500 0.054 0.000 1.301 150 K HN 0.844 nan 8.250 nan 0.000 0.432 151 I N -1.657 118.977 120.570 0.106 0.000 3.074 151 I HA 0.538 4.705 4.170 -0.005 0.000 0.310 151 I C -1.321 174.889 176.117 0.154 0.000 1.153 151 I CA -1.084 60.318 61.300 0.171 0.000 0.993 151 I CB 2.253 40.380 38.000 0.211 0.000 1.237 151 I HN 0.602 nan 8.210 nan 0.000 0.443 152 N N 2.517 121.331 118.700 0.190 0.000 2.414 152 N HA 0.259 4.996 4.740 -0.005 0.000 0.256 152 N C 0.913 176.551 175.510 0.213 0.000 1.029 152 N CA -0.565 52.571 53.050 0.144 0.000 0.948 152 N CB 1.446 39.986 38.487 0.089 0.000 1.102 152 N HN 0.851 nan 8.380 nan 0.000 0.496 153 R N 3.343 123.917 120.500 0.124 0.000 2.127 153 R HA -0.109 4.228 4.340 -0.005 0.000 0.238 153 R C 0.908 177.270 176.300 0.103 0.000 1.134 153 R CA 1.198 57.350 56.100 0.086 0.000 0.975 153 R CB -0.109 30.174 30.300 -0.028 0.000 0.865 153 R HN 0.427 nan 8.270 nan 0.000 0.447 154 K N 0.467 120.903 120.400 0.059 0.000 2.283 154 K HA -0.076 4.241 4.320 -0.005 0.000 0.202 154 K C 1.169 177.764 176.600 -0.007 0.000 1.048 154 K CA 1.283 57.575 56.287 0.008 0.000 0.948 154 K CB 0.017 32.515 32.500 -0.004 0.000 0.742 154 K HN 0.197 nan 8.250 nan 0.000 0.458 155 D N 0.144 120.542 120.400 -0.003 0.000 2.264 155 D HA -0.106 4.531 4.640 -0.005 0.000 0.208 155 D C 0.828 176.912 176.300 -0.360 0.000 0.966 155 D CA 1.038 54.927 54.000 -0.186 0.000 0.864 155 D CB 0.013 40.651 40.800 -0.270 0.000 0.933 155 D HN 0.177 nan 8.370 nan 0.000 0.499 156 F N -0.624 119.295 119.950 -0.053 0.000 2.693 156 F HA 0.285 4.809 4.527 -0.005 0.000 0.303 156 F C 1.728 177.485 175.800 -0.073 0.000 1.097 156 F CA -0.063 57.906 58.000 -0.052 0.000 1.330 156 F CB 0.340 39.303 39.000 -0.062 0.000 1.067 156 F HN -0.086 nan 8.300 nan 0.000 0.565 157 G N 1.692 110.498 108.800 0.010 0.000 2.225 157 G HA2 -0.329 3.627 3.960 -0.005 0.000 0.267 157 G HA3 -0.329 3.627 3.960 -0.005 0.000 0.267 157 G C 0.104 174.790 174.900 -0.356 0.000 1.024 157 G CA -0.113 44.940 45.100 -0.078 0.000 0.784 157 G HN 0.394 nan 8.290 nan 0.000 0.507 158 I N 0.694 121.063 120.570 -0.335 0.000 2.291 158 I HA 0.456 4.623 4.170 -0.005 0.000 0.292 158 I C 1.403 177.321 176.117 -0.332 0.000 1.064 158 I CA 0.687 61.686 61.300 -0.502 0.000 1.269 158 I CB 0.831 38.508 38.000 -0.538 0.000 1.418 158 I HN 0.674 nan 8.210 nan 0.000 0.485 159 G N 5.022 113.562 108.800 -0.433 0.000 2.248 159 G HA2 -0.271 3.686 3.960 -0.005 0.000 0.263 159 G HA3 -0.271 3.686 3.960 -0.005 0.000 0.263 159 G C 0.837 175.640 174.900 -0.161 0.000 1.082 159 G CA -0.163 44.653 45.100 -0.473 0.000 0.863 159 G HN 0.721 nan 8.290 nan 0.000 0.495 160 K N -0.556 119.750 120.400 -0.156 0.000 2.211 160 K HA -0.132 4.185 4.320 -0.005 0.000 0.204 160 K C 2.660 179.191 176.600 -0.114 0.000 1.047 160 K CA 1.853 58.079 56.287 -0.102 0.000 0.935 160 K CB -0.125 32.321 32.500 -0.090 0.000 0.728 160 K HN 0.689 nan 8.250 nan 0.000 0.452 161 T N -1.944 112.490 114.554 -0.200 0.000 3.100 161 T HA 0.064 4.411 4.350 -0.005 0.000 0.253 161 T C 0.366 174.779 174.700 -0.479 0.000 1.118 161 T CA -0.126 61.772 62.100 -0.337 0.000 1.058 161 T CB -0.102 68.502 68.868 -0.440 0.000 0.953 161 T HN -0.139 nan 8.240 nan 0.000 0.515 162 F N 2.808 122.680 119.950 -0.130 0.000 2.385 162 F HA 0.554 5.079 4.527 -0.005 0.000 0.360 162 F C 0.921 176.716 175.800 -0.008 0.000 1.122 162 F CA -1.134 56.841 58.000 -0.042 0.000 1.090 162 F CB 1.313 40.303 39.000 -0.016 0.000 1.150 162 F HN 0.035 nan 8.300 nan 0.000 0.472 163 S N 1.805 117.586 115.700 0.136 0.000 2.585 163 S HA -0.019 4.447 4.470 -0.005 0.000 0.273 163 S C 1.210 175.878 174.600 0.114 0.000 1.339 163 S CA -0.429 57.826 58.200 0.092 0.000 1.028 163 S CB 0.735 63.974 63.200 0.064 0.000 0.906 163 S HN 0.781 nan 8.310 nan 0.000 0.528 164 D N 2.712 123.153 120.400 0.069 0.000 2.221 164 D HA -0.067 4.570 4.640 -0.005 0.000 0.204 164 D C 1.796 178.120 176.300 0.040 0.000 0.982 164 D CA 1.559 55.589 54.000 0.050 0.000 0.857 164 D CB -0.277 40.536 40.800 0.022 0.000 0.934 164 D HN 0.656 nan 8.370 nan 0.000 0.475 165 A N -0.703 122.147 122.820 0.050 0.000 2.119 165 A HA 0.052 4.369 4.320 -0.005 0.000 0.217 165 A C 2.071 179.739 177.584 0.139 0.000 1.153 165 A CA 0.968 53.034 52.037 0.047 0.000 0.692 165 A CB 0.071 19.094 19.000 0.039 0.000 0.799 165 A HN 0.235 nan 8.150 nan 0.000 0.458 166 V N -1.496 118.519 119.914 0.169 0.000 2.743 166 V HA 0.095 4.212 4.120 -0.005 0.000 0.237 166 V C 0.378 176.496 176.094 0.040 0.000 1.113 166 V CA 0.698 63.115 62.300 0.195 0.000 1.141 166 V CB 0.319 32.326 31.823 0.306 0.000 0.873 166 V HN 0.117 nan 8.190 nan 0.000 0.486 167 V N 1.495 121.484 119.914 0.125 0.000 2.376 167 V HA 0.683 4.800 4.120 -0.005 0.000 0.287 167 V C 0.625 176.770 176.094 0.085 0.000 1.015 167 V CA -0.661 61.700 62.300 0.102 0.000 0.834 167 V CB 0.656 32.554 31.823 0.124 0.000 1.001 167 V HN 0.402 nan 8.190 nan 0.000 0.428 168 G N 2.721 111.552 108.800 0.053 0.000 2.187 168 G HA2 0.006 3.963 3.960 -0.005 0.000 0.239 168 G HA3 0.006 3.963 3.960 -0.005 0.000 0.239 168 G C 0.546 175.477 174.900 0.051 0.000 1.200 168 G CA -0.093 45.030 45.100 0.039 0.000 0.888 168 G HN 0.778 nan 8.290 nan 0.000 0.482 169 D N 0.367 120.794 120.400 0.044 0.000 2.178 169 D HA -0.068 4.569 4.640 -0.005 0.000 0.201 169 D C 1.201 177.532 176.300 0.051 0.000 0.980 169 D CA 1.011 55.039 54.000 0.046 0.000 0.842 169 D CB 0.269 41.090 40.800 0.036 0.000 0.948 169 D HN 0.693 nan 8.370 nan 0.000 0.472 170 E N 0.536 120.764 120.200 0.048 0.000 2.249 170 E HA 0.302 4.649 4.350 -0.005 0.000 0.280 170 E C -1.202 175.437 176.600 0.065 0.000 1.016 170 E CA -0.322 56.111 56.400 0.056 0.000 0.830 170 E CB 1.211 30.939 29.700 0.046 0.000 1.081 170 E HN -0.270 nan 8.360 nan 0.000 0.395 171 V N 5.527 125.486 119.914 0.074 0.000 2.443 171 V HA 0.224 4.341 4.120 -0.005 0.000 0.293 171 V C -0.118 176.037 176.094 0.101 0.000 1.021 171 V CA -0.863 61.492 62.300 0.093 0.000 0.848 171 V CB 1.523 33.387 31.823 0.069 0.000 0.998 171 V HN 0.635 nan 8.190 nan 0.000 0.424 172 K N 5.043 125.511 120.400 0.114 0.000 2.276 172 K HA 0.456 4.773 4.320 -0.005 0.000 0.283 172 K C -1.026 175.662 176.600 0.147 0.000 1.044 172 K CA -0.498 55.850 56.287 0.101 0.000 0.944 172 K CB 0.644 33.185 32.500 0.069 0.000 1.012 172 K HN 0.452 nan 8.250 nan 0.000 0.472 173 I N 4.208 124.846 120.570 0.114 0.000 2.378 173 I HA 0.273 4.440 4.170 -0.005 0.000 0.291 173 I C -0.521 175.649 176.117 0.088 0.000 0.992 173 I CA -0.842 60.535 61.300 0.128 0.000 1.154 173 I CB 1.262 39.300 38.000 0.063 0.000 1.315 173 I HN 0.644 nan 8.210 nan 0.000 0.448 174 E N 6.761 127.038 120.200 0.129 0.000 2.246 174 E HA 0.668 5.015 4.350 -0.005 0.000 0.266 174 E C -1.302 175.381 176.600 0.138 0.000 0.880 174 E CA -0.734 55.724 56.400 0.096 0.000 0.762 174 E CB 2.583 32.315 29.700 0.052 0.000 1.180 174 E HN 0.372 nan 8.360 nan 0.000 0.416 175 L N 2.536 123.798 121.223 0.065 0.000 2.322 175 L HA 0.534 4.871 4.340 -0.005 0.000 0.281 175 L C -0.318 176.594 176.870 0.069 0.000 1.014 175 L CA -0.856 54.009 54.840 0.042 0.000 0.815 175 L CB 1.231 43.300 42.059 0.016 0.000 1.247 175 L HN 0.393 nan 8.230 nan 0.000 0.421 176 K N 5.410 125.871 120.400 0.102 0.000 2.616 176 K HA 0.610 4.927 4.320 -0.005 0.000 0.241 176 K C -1.397 175.278 176.600 0.125 0.000 0.961 176 K CA -0.337 56.019 56.287 0.115 0.000 0.942 176 K CB 1.727 34.325 32.500 0.163 0.000 1.153 176 K HN 0.446 nan 8.250 nan 0.000 0.452 177 L N 2.253 123.545 121.223 0.114 0.000 2.346 177 L HA 0.465 4.802 4.340 -0.005 0.000 0.276 177 L C -0.240 176.724 176.870 0.157 0.000 1.006 177 L CA -0.856 54.078 54.840 0.156 0.000 0.817 177 L CB 1.900 44.063 42.059 0.172 0.000 1.272 177 L HN 0.437 nan 8.230 nan 0.000 0.421 178 E N 2.493 122.812 120.200 0.199 0.000 2.158 178 E HA 0.687 5.034 4.350 -0.005 0.000 0.271 178 E C -0.911 175.846 176.600 0.263 0.000 0.911 178 E CA -0.671 55.864 56.400 0.225 0.000 0.767 178 E CB 2.493 32.314 29.700 0.202 0.000 1.120 178 E HN 0.644 nan 8.360 nan 0.000 0.405 179 A N 3.595 126.553 122.820 0.230 0.000 2.343 179 A HA 0.506 4.823 4.320 -0.005 0.000 0.308 179 A C -1.533 176.282 177.584 0.385 0.000 1.092 179 A CA -0.585 51.639 52.037 0.312 0.000 0.751 179 A CB 0.540 19.660 19.000 0.199 0.000 1.203 179 A HN 0.594 nan 8.150 nan 0.000 0.452 180 Y N 1.873 122.386 120.300 0.354 0.000 2.313 180 Y HA 0.475 5.022 4.550 -0.005 0.000 0.332 180 Y C 1.192 177.206 175.900 0.191 0.000 1.071 180 Y CA 0.365 58.655 58.100 0.317 0.000 1.169 180 Y CB 1.468 40.022 38.460 0.157 0.000 1.192 180 Y HN 0.930 nan 8.280 nan 0.000 0.487 181 A N 0.000 122.854 122.820 0.057 0.000 2.254 181 A HA 0.000 4.317 4.320 -0.005 0.000 0.244 181 A CA 0.000 51.767 52.037 -0.449 0.000 0.836 181 A CB 0.000 18.775 19.000 -0.376 0.000 0.831 181 A HN 0.000 nan 8.150 nan 0.000 0.486