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 2ik8_1_B DATA FIRST_RESID 65 DATA SEQUENCE SFDLLLSSKN GVAAFHAFLK TEFSEENLEF WLACEEFKKI RSATKLASRA DATA SEQUENCE HQIFEEFICS EAPKEVNIDH ETRELTRMNL QTATATCFDA AQGKTRTLME DATA SEQUENCE KDSYPRFLKS PAYRDLAAQA 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 65 S HA 0.000 nan 4.470 nan 0.000 0.327 65 S C 0.000 174.643 174.600 0.072 0.000 1.055 65 S CA 0.000 58.260 58.200 0.100 0.000 1.107 65 S CB 0.000 63.220 63.200 0.033 0.000 0.593 66 F N 2.462 122.252 119.950 -0.267 0.000 2.416 66 F HA 0.206 4.733 4.527 0.001 0.000 0.296 66 F C 2.110 177.619 175.800 -0.484 0.000 1.099 66 F CA 2.229 59.797 58.000 -0.719 0.000 1.427 66 F CB -0.700 37.776 39.000 -0.873 0.000 1.079 66 F HN 0.795 nan 8.300 nan 0.000 0.536 67 D N 0.725 120.934 120.400 -0.318 0.000 2.178 67 D HA -0.050 4.592 4.640 0.002 0.000 0.202 67 D C 2.386 178.516 176.300 -0.283 0.000 0.974 67 D CA 1.872 55.676 54.000 -0.325 0.000 0.841 67 D CB -1.031 39.690 40.800 -0.133 0.000 0.953 67 D HN 0.357 nan 8.370 nan 0.000 0.478 68 L N -0.371 120.733 121.223 -0.199 0.000 2.005 68 L HA 0.276 4.618 4.340 0.002 0.000 0.207 68 L C 2.909 179.664 176.870 -0.190 0.000 1.072 68 L CA 2.182 56.942 54.840 -0.134 0.000 0.744 68 L CB -1.586 40.440 42.059 -0.054 0.000 0.895 68 L HN 0.468 nan 8.230 nan 0.000 0.433 69 L N -0.460 120.598 121.223 -0.274 0.000 1.997 69 L HA -0.229 4.112 4.340 0.002 0.000 0.216 69 L C 2.392 179.026 176.870 -0.393 0.000 1.074 69 L CA 2.193 56.844 54.840 -0.315 0.000 0.763 69 L CB -0.686 41.103 42.059 -0.451 0.000 0.890 69 L HN 0.469 nan 8.230 nan 0.000 0.434 70 L N -1.320 119.521 121.223 -0.637 0.000 2.456 70 L HA -0.091 4.250 4.340 0.002 0.000 0.224 70 L C 2.136 178.896 176.870 -0.184 0.000 1.148 70 L CA 0.697 55.197 54.840 -0.568 0.000 0.825 70 L CB -0.479 40.958 42.059 -1.037 0.000 0.937 70 L HN 0.239 nan 8.230 nan 0.000 0.450 71 S N -0.996 114.619 115.700 -0.142 0.000 2.458 71 S HA -0.003 4.468 4.470 0.002 0.000 0.223 71 S C 1.028 175.618 174.600 -0.016 0.000 1.019 71 S CA 0.233 58.410 58.200 -0.038 0.000 0.937 71 S CB 0.167 63.341 63.200 -0.043 0.000 0.788 71 S HN 0.515 nan 8.310 nan 0.000 0.511 72 S N 1.007 116.690 115.700 -0.029 0.000 2.585 72 S HA 0.634 5.105 4.470 0.002 0.000 0.277 72 S C 1.082 175.693 174.600 0.018 0.000 1.241 72 S CA -0.102 58.099 58.200 0.001 0.000 1.041 72 S CB 1.593 64.800 63.200 0.011 0.000 0.987 72 S HN 0.262 nan 8.310 nan 0.000 0.512 73 K N 3.375 123.791 120.400 0.026 0.000 1.991 73 K HA -0.154 4.168 4.320 0.002 0.000 0.212 73 K C 1.809 178.438 176.600 0.049 0.000 1.049 73 K CA 2.264 58.571 56.287 0.033 0.000 0.932 73 K CB -1.945 30.572 32.500 0.027 0.000 0.717 73 K HN 0.775 nan 8.250 nan 0.000 0.441 74 N N 0.467 119.201 118.700 0.056 0.000 2.018 74 N HA -0.120 4.622 4.740 0.002 0.000 0.196 74 N C 2.235 177.813 175.510 0.113 0.000 1.043 74 N CA 1.866 54.965 53.050 0.082 0.000 0.856 74 N CB -1.099 37.438 38.487 0.082 0.000 1.042 74 N HN 0.562 nan 8.380 nan 0.000 0.423 75 G N 1.075 109.936 108.800 0.101 0.000 2.476 75 G HA2 -0.238 3.723 3.960 0.002 0.000 0.218 75 G HA3 -0.238 3.723 3.960 0.002 0.000 0.218 75 G C 1.738 176.697 174.900 0.098 0.000 1.164 75 G CA 1.329 46.498 45.100 0.114 0.000 0.768 75 G HN 0.240 nan 8.290 nan 0.000 0.560 76 V N 1.567 121.520 119.914 0.065 0.000 2.295 76 V HA -0.141 3.980 4.120 0.002 0.000 0.246 76 V C 3.344 179.528 176.094 0.150 0.000 1.049 76 V CA 2.129 64.487 62.300 0.096 0.000 1.024 76 V CB -1.046 30.820 31.823 0.072 0.000 0.648 76 V HN 0.504 nan 8.190 nan 0.000 0.447 77 A N -0.008 122.883 122.820 0.120 0.000 1.902 77 A HA -0.126 4.195 4.320 0.002 0.000 0.217 77 A C 2.417 180.119 177.584 0.196 0.000 1.181 77 A CA 2.219 54.331 52.037 0.126 0.000 0.623 77 A CB -0.793 18.259 19.000 0.087 0.000 0.818 77 A HN 0.583 nan 8.150 nan 0.000 0.443 78 A N -1.322 121.634 122.820 0.226 0.000 1.898 78 A HA -0.018 4.303 4.320 0.002 0.000 0.216 78 A C 2.018 179.818 177.584 0.359 0.000 1.181 78 A CA 1.595 53.830 52.037 0.329 0.000 0.620 78 A CB -0.705 18.550 19.000 0.426 0.000 0.819 78 A HN 0.632 nan 8.150 nan 0.000 0.442 79 F N 0.224 120.124 119.950 -0.084 0.000 2.216 79 F HA -0.152 4.376 4.527 0.002 0.000 0.300 79 F C 2.204 177.967 175.800 -0.062 0.000 1.085 79 F CA 1.733 59.450 58.000 -0.472 0.000 1.326 79 F CB -0.561 38.088 39.000 -0.585 0.000 1.027 79 F HN 0.509 nan 8.300 nan 0.000 0.497 80 H N -0.126 118.888 119.070 -0.093 0.000 2.299 80 H HA -0.098 4.459 4.556 0.002 0.000 0.302 80 H C 2.255 177.532 175.328 -0.086 0.000 1.078 80 H CA 1.443 57.407 56.048 -0.140 0.000 1.323 80 H CB -0.272 29.469 29.762 -0.036 0.000 1.381 80 H HN 0.289 nan 8.280 nan 0.000 0.498 81 A N 0.838 123.728 122.820 0.118 0.000 1.927 81 A HA -0.243 4.078 4.320 0.002 0.000 0.220 81 A C 2.360 179.971 177.584 0.044 0.000 1.185 81 A CA 1.797 53.888 52.037 0.090 0.000 0.639 81 A CB -1.250 17.856 19.000 0.176 0.000 0.820 81 A HN 0.533 nan 8.150 nan 0.000 0.451 82 F N 0.347 120.291 119.950 -0.011 0.000 2.084 82 F HA -0.073 4.455 4.527 0.002 0.000 0.296 82 F C 1.926 177.621 175.800 -0.175 0.000 1.111 82 F CA 1.702 59.713 58.000 0.019 0.000 1.224 82 F CB -0.414 38.772 39.000 0.310 0.000 0.991 82 F HN 0.129 nan 8.300 nan 0.000 0.471 83 L N 0.122 121.133 121.223 -0.353 0.000 2.129 83 L HA -0.282 4.060 4.340 0.002 0.000 0.212 83 L C 2.511 179.073 176.870 -0.515 0.000 1.087 83 L CA 1.463 55.997 54.840 -0.511 0.000 0.757 83 L CB -0.938 40.766 42.059 -0.593 0.000 0.896 83 L HN -0.038 nan 8.230 nan 0.000 0.434 84 K N -0.448 119.650 120.400 -0.503 0.000 2.097 84 K HA -0.155 4.166 4.320 0.002 0.000 0.206 84 K C 2.309 178.505 176.600 -0.673 0.000 1.049 84 K CA 1.609 57.598 56.287 -0.497 0.000 0.933 84 K CB -1.052 31.241 32.500 -0.344 0.000 0.717 84 K HN 0.759 nan 8.250 nan 0.000 0.442 85 T N -0.729 113.478 114.554 -0.578 0.000 2.867 85 T HA -0.077 4.274 4.350 0.002 0.000 0.268 85 T C 1.427 175.730 174.700 -0.662 0.000 1.057 85 T CA 1.381 63.130 62.100 -0.584 0.000 1.136 85 T CB -0.214 68.405 68.868 -0.415 0.000 0.874 85 T HN 0.526 nan 8.240 nan 0.000 0.466 86 E N 0.116 119.947 120.200 -0.615 0.000 2.465 86 E HA 0.302 4.653 4.350 0.002 0.000 0.195 86 E C -0.560 175.988 176.600 -0.087 0.000 1.028 86 E CA -0.546 55.665 56.400 -0.314 0.000 0.899 86 E CB -0.111 29.387 29.700 -0.337 0.000 1.032 86 E HN 0.530 nan 8.360 nan 0.000 0.468 87 F N 0.982 120.825 119.950 -0.177 0.000 3.067 87 F HA -0.249 4.279 4.527 0.002 0.000 0.279 87 F C 0.715 176.446 175.800 -0.115 0.000 0.945 87 F CA 0.970 58.893 58.000 -0.127 0.000 0.948 87 F CB -2.390 36.556 39.000 -0.090 0.000 0.898 87 F HN 0.052 nan 8.300 nan 0.000 0.746 88 S N -1.662 113.992 115.700 -0.076 0.000 2.941 88 S HA 0.158 4.629 4.470 0.002 0.000 0.251 88 S C 1.294 175.820 174.600 -0.123 0.000 1.029 88 S CA -0.029 58.133 58.200 -0.062 0.000 1.062 88 S CB 0.270 63.434 63.200 -0.058 0.000 0.977 88 S HN 0.508 nan 8.310 nan 0.000 0.552 89 E N 2.675 122.769 120.200 -0.176 0.000 2.268 89 E HA -0.226 4.125 4.350 0.002 0.000 0.195 89 E C 1.588 178.171 176.600 -0.029 0.000 0.995 89 E CA 1.216 57.470 56.400 -0.244 0.000 0.836 89 E CB -0.416 29.021 29.700 -0.438 0.000 0.763 89 E HN 0.806 nan 8.360 nan 0.000 0.491 90 E N 1.906 122.139 120.200 0.054 0.000 2.209 90 E HA -0.221 4.130 4.350 0.002 0.000 0.196 90 E C 1.272 177.956 176.600 0.139 0.000 0.993 90 E CA 0.963 57.471 56.400 0.180 0.000 0.819 90 E CB -0.464 29.353 29.700 0.195 0.000 0.745 90 E HN 0.190 nan 8.360 nan 0.000 0.477 91 N N 1.255 120.005 118.700 0.084 0.000 2.025 91 N HA -0.151 4.590 4.740 0.002 0.000 0.194 91 N C 2.030 177.629 175.510 0.148 0.000 1.044 91 N CA 1.408 54.525 53.050 0.112 0.000 0.851 91 N CB -0.695 37.843 38.487 0.085 0.000 1.036 91 N HN 0.217 nan 8.380 nan 0.000 0.422 92 L N 1.976 123.262 121.223 0.106 0.000 2.083 92 L HA -0.105 4.236 4.340 0.002 0.000 0.209 92 L C 1.897 178.886 176.870 0.199 0.000 1.083 92 L CA 1.624 56.562 54.840 0.163 0.000 0.752 92 L CB -0.623 41.498 42.059 0.103 0.000 0.899 92 L HN 0.181 nan 8.230 nan 0.000 0.433 93 E N -1.102 119.189 120.200 0.151 0.000 2.017 93 E HA -0.272 4.079 4.350 0.002 0.000 0.193 93 E C 2.049 178.550 176.600 -0.165 0.000 0.997 93 E CA 1.573 58.037 56.400 0.107 0.000 0.804 93 E CB -0.442 29.419 29.700 0.268 0.000 0.757 93 E HN 0.501 nan 8.360 nan 0.000 0.448 94 F N 0.622 120.106 119.950 -0.776 0.000 2.063 94 F HA -0.267 4.260 4.527 0.001 0.000 0.298 94 F C 2.078 177.605 175.800 -0.454 0.000 1.109 94 F CA 1.931 59.224 58.000 -1.178 0.000 1.212 94 F CB -0.708 37.631 39.000 -1.101 0.000 0.973 94 F HN 0.153 nan 8.300 nan 0.000 0.480 95 W N 0.916 121.942 121.300 -0.456 0.000 2.342 95 W HA -0.222 4.439 4.660 0.001 0.000 0.297 95 W C 1.937 178.257 176.519 -0.333 0.000 1.213 95 W CA 2.291 59.389 57.345 -0.412 0.000 1.251 95 W CB -0.344 29.028 29.460 -0.147 0.000 1.136 95 W HN 0.105 nan 8.180 nan 0.000 0.526 96 L N 0.113 121.314 121.223 -0.036 0.000 2.179 96 L HA -0.062 4.280 4.340 0.002 0.000 0.208 96 L C 2.710 179.425 176.870 -0.258 0.000 1.096 96 L CA 0.998 55.755 54.840 -0.137 0.000 0.779 96 L CB -1.222 40.879 42.059 0.071 0.000 0.922 96 L HN 0.050 nan 8.230 nan 0.000 0.443 97 A N -0.773 121.878 122.820 -0.282 0.000 1.933 97 A HA -0.218 4.104 4.320 0.002 0.000 0.218 97 A C 2.361 179.743 177.584 -0.336 0.000 1.175 97 A CA 1.790 53.689 52.037 -0.230 0.000 0.628 97 A CB -1.087 17.816 19.000 -0.161 0.000 0.814 97 A HN 0.525 nan 8.150 nan 0.000 0.444 98 C N -0.555 118.368 119.300 -0.627 0.000 2.450 98 C HA -0.007 4.454 4.460 0.002 0.000 0.279 98 C C 2.539 177.304 174.990 -0.376 0.000 1.335 98 C CA 0.880 59.552 59.018 -0.577 0.000 1.749 98 C CB -0.902 26.333 27.740 -0.842 0.000 1.963 98 C HN 0.579 nan 8.230 nan 0.000 0.501 99 E N 0.792 120.672 120.200 -0.534 0.000 2.216 99 E HA -0.086 4.265 4.350 0.002 0.000 0.192 99 E C 2.168 178.635 176.600 -0.223 0.000 0.988 99 E CA 0.712 56.845 56.400 -0.445 0.000 0.834 99 E CB -0.134 29.168 29.700 -0.664 0.000 0.772 99 E HN 0.629 nan 8.360 nan 0.000 0.479 100 E N 0.346 120.450 120.200 -0.160 0.000 2.028 100 E HA -0.113 4.238 4.350 0.002 0.000 0.190 100 E C 1.678 178.268 176.600 -0.017 0.000 0.984 100 E CA 0.683 57.041 56.400 -0.070 0.000 0.800 100 E CB -0.677 29.002 29.700 -0.036 0.000 0.758 100 E HN 0.432 nan 8.360 nan 0.000 0.448 101 F N 2.731 122.610 119.950 -0.117 0.000 2.115 101 F HA -0.281 4.246 4.527 -0.000 0.000 0.300 101 F C 2.244 178.025 175.800 -0.031 0.000 1.092 101 F CA 2.340 60.310 58.000 -0.050 0.000 1.245 101 F CB -0.146 38.834 39.000 -0.034 0.000 0.995 101 F HN 0.102 nan 8.300 nan 0.000 0.481 102 K N 0.320 120.734 120.400 0.025 0.000 2.366 102 K HA -0.091 4.231 4.320 0.002 0.000 0.198 102 K C 1.578 178.102 176.600 -0.126 0.000 1.044 102 K CA 1.090 57.349 56.287 -0.047 0.000 0.973 102 K CB -0.401 32.119 32.500 0.034 0.000 0.767 102 K HN 0.307 nan 8.250 nan 0.000 0.475 103 K N 0.971 121.296 120.400 -0.125 0.000 2.366 103 K HA 0.110 4.432 4.320 0.002 0.000 0.198 103 K C 0.485 177.006 176.600 -0.132 0.000 1.044 103 K CA 0.259 56.480 56.287 -0.109 0.000 0.973 103 K CB -0.094 32.354 32.500 -0.086 0.000 0.767 103 K HN 0.174 nan 8.250 nan 0.000 0.475 104 I N 1.484 121.932 120.570 -0.204 0.000 2.517 104 I HA -0.057 4.114 4.170 0.002 0.000 0.285 104 I C 1.770 177.777 176.117 -0.183 0.000 1.106 104 I CA 0.051 61.227 61.300 -0.206 0.000 1.402 104 I CB 1.099 38.916 38.000 -0.306 0.000 1.399 104 I HN 0.155 nan 8.210 nan 0.000 0.535 105 R N 4.294 124.722 120.500 -0.120 0.000 2.128 105 R HA 0.074 4.416 4.340 0.002 0.000 0.211 105 R C 1.357 177.607 176.300 -0.083 0.000 1.067 105 R CA 0.803 56.847 56.100 -0.092 0.000 1.010 105 R CB -0.456 29.805 30.300 -0.065 0.000 0.922 105 R HN 0.653 nan 8.270 nan 0.000 0.457 106 S N 0.129 115.783 115.700 -0.078 0.000 2.549 106 S HA 0.372 4.843 4.470 0.002 0.000 0.286 106 S C 1.368 175.929 174.600 -0.066 0.000 1.314 106 S CA 0.105 58.269 58.200 -0.060 0.000 1.062 106 S CB 1.035 64.206 63.200 -0.048 0.000 0.865 106 S HN 0.729 nan 8.310 nan 0.000 0.498 107 A N 4.278 127.072 122.820 -0.044 0.000 2.169 107 A HA 0.117 4.439 4.320 0.002 0.000 0.212 107 A C 2.014 179.589 177.584 -0.015 0.000 1.153 107 A CA 1.149 53.167 52.037 -0.033 0.000 0.756 107 A CB -0.644 18.343 19.000 -0.021 0.000 0.813 107 A HN 0.830 nan 8.150 nan 0.000 0.471 108 T N 0.022 114.569 114.554 -0.013 0.000 2.852 108 T HA 0.070 4.421 4.350 0.002 0.000 0.256 108 T C 2.509 177.216 174.700 0.012 0.000 1.038 108 T CA 1.840 63.942 62.100 0.003 0.000 1.141 108 T CB -0.194 68.675 68.868 0.001 0.000 0.869 108 T HN 0.601 nan 8.240 nan 0.000 0.439 109 K N 1.490 121.886 120.400 -0.006 0.000 2.057 109 K HA 0.094 4.416 4.320 0.002 0.000 0.207 109 K C 2.261 178.866 176.600 0.009 0.000 1.049 109 K CA 1.206 57.493 56.287 -0.000 0.000 0.931 109 K CB -1.434 31.048 32.500 -0.029 0.000 0.714 109 K HN 0.388 nan 8.250 nan 0.000 0.440 110 L N 0.130 121.316 121.223 -0.063 0.000 1.971 110 L HA -0.229 4.113 4.340 0.002 0.000 0.215 110 L C 3.145 180.120 176.870 0.176 0.000 1.072 110 L CA 1.567 56.364 54.840 -0.071 0.000 0.758 110 L CB -0.727 41.236 42.059 -0.160 0.000 0.889 110 L HN 0.497 nan 8.230 nan 0.000 0.433 111 A N 0.360 123.242 122.820 0.102 0.000 1.881 111 A HA -0.339 3.982 4.320 0.002 0.000 0.219 111 A C 2.510 180.174 177.584 0.134 0.000 1.215 111 A CA 3.139 55.239 52.037 0.106 0.000 0.648 111 A CB -1.119 17.913 19.000 0.053 0.000 0.832 111 A HN 0.597 nan 8.150 nan 0.000 0.455 112 S N -0.660 115.111 115.700 0.118 0.000 2.345 112 S HA -0.176 4.295 4.470 0.002 0.000 0.220 112 S C 1.981 176.692 174.600 0.186 0.000 1.031 112 S CA 1.405 59.678 58.200 0.121 0.000 0.996 112 S CB -0.465 62.787 63.200 0.086 0.000 0.882 112 S HN 0.485 nan 8.310 nan 0.000 0.445 113 R N 2.350 122.995 120.500 0.242 0.000 2.127 113 R HA 0.136 4.477 4.340 0.002 0.000 0.238 113 R C 2.306 178.863 176.300 0.429 0.000 1.134 113 R CA 1.477 57.778 56.100 0.336 0.000 0.975 113 R CB -1.287 29.252 30.300 0.397 0.000 0.865 113 R HN 0.537 nan 8.270 nan 0.000 0.447 114 A N -1.320 121.818 122.820 0.530 0.000 1.902 114 A HA -0.188 4.133 4.320 0.002 0.000 0.217 114 A C 2.149 179.941 177.584 0.346 0.000 1.181 114 A CA 1.851 54.140 52.037 0.419 0.000 0.623 114 A CB -1.004 18.194 19.000 0.329 0.000 0.818 114 A HN 0.497 nan 8.150 nan 0.000 0.443 115 H N -1.379 117.835 119.070 0.241 0.000 2.423 115 H HA -0.075 4.482 4.556 0.002 0.000 0.297 115 H C 2.434 177.906 175.328 0.241 0.000 1.075 115 H CA 1.534 57.706 56.048 0.206 0.000 1.342 115 H CB -0.285 29.552 29.762 0.124 0.000 1.395 115 H HN 0.808 nan 8.280 nan 0.000 0.530 116 Q N -0.461 119.464 119.800 0.209 0.000 2.046 116 Q HA -0.042 4.299 4.340 0.002 0.000 0.200 116 Q C 2.493 178.590 176.000 0.161 0.000 0.975 116 Q CA 1.680 57.577 55.803 0.156 0.000 0.836 116 Q CB -0.072 28.748 28.738 0.135 0.000 0.896 116 Q HN 0.532 nan 8.270 nan 0.000 0.428 117 I N -0.042 120.659 120.570 0.217 0.000 2.226 117 I HA -0.258 3.913 4.170 0.002 0.000 0.245 117 I C 2.160 178.455 176.117 0.297 0.000 1.100 117 I CA 1.060 62.491 61.300 0.219 0.000 1.374 117 I CB -0.225 37.689 38.000 -0.143 0.000 1.057 117 I HN 0.174 nan 8.210 nan 0.000 0.413 118 F N 2.103 122.226 119.950 0.289 0.000 2.134 118 F HA -0.235 4.292 4.527 0.002 0.000 0.299 118 F C 2.644 178.506 175.800 0.103 0.000 1.097 118 F CA 1.723 59.886 58.000 0.273 0.000 1.264 118 F CB -0.258 38.903 39.000 0.268 0.000 1.001 118 F HN -0.129 nan 8.300 nan 0.000 0.479 119 E N -0.382 119.947 120.200 0.214 0.000 2.204 119 E HA -0.247 4.104 4.350 0.002 0.000 0.195 119 E C 1.992 178.512 176.600 -0.134 0.000 0.990 119 E CA 1.287 57.718 56.400 0.052 0.000 0.821 119 E CB -0.332 29.420 29.700 0.086 0.000 0.750 119 E HN 0.719 nan 8.360 nan 0.000 0.477 120 E N -1.797 118.266 120.200 -0.229 0.000 2.127 120 E HA 0.023 4.374 4.350 0.002 0.000 0.191 120 E C 1.219 177.451 176.600 -0.613 0.000 0.964 120 E CA 0.683 56.775 56.400 -0.513 0.000 0.832 120 E CB 0.124 29.318 29.700 -0.843 0.000 0.790 120 E HN 0.436 nan 8.360 nan 0.000 0.465 121 F N -0.727 119.099 119.950 -0.207 0.000 2.712 121 F HA 0.217 4.745 4.527 0.002 0.000 0.297 121 F C 1.614 177.133 175.800 -0.468 0.000 1.114 121 F CA -0.175 57.621 58.000 -0.340 0.000 1.305 121 F CB 0.478 39.182 39.000 -0.494 0.000 1.086 121 F HN 0.045 nan 8.300 nan 0.000 0.599 122 I N -1.052 119.307 120.570 -0.351 0.000 3.136 122 I HA 0.053 4.224 4.170 0.002 0.000 0.262 122 I C 1.204 176.989 176.117 -0.554 0.000 1.132 122 I CA 0.032 61.048 61.300 -0.473 0.000 1.450 122 I CB -0.997 36.694 38.000 -0.515 0.000 1.315 122 I HN 0.041 nan 8.210 nan 0.000 0.460 123 C N 2.225 121.027 119.300 -0.829 0.000 2.608 123 C HA -0.041 4.420 4.460 0.002 0.000 0.407 123 C C 2.423 177.266 174.990 -0.245 0.000 1.322 123 C CA 0.455 59.138 59.018 -0.559 0.000 1.778 123 C CB 0.095 27.601 27.740 -0.389 0.000 2.654 123 C HN 0.461 nan 8.230 nan 0.000 0.622 124 S N 2.640 118.262 115.700 -0.129 0.000 2.442 124 S HA -0.010 4.462 4.470 0.002 0.000 0.236 124 S C 1.500 176.056 174.600 -0.073 0.000 1.007 124 S CA 1.740 59.891 58.200 -0.081 0.000 0.965 124 S CB -0.202 62.971 63.200 -0.045 0.000 0.773 124 S HN 1.015 nan 8.310 nan 0.000 0.504 125 E N 0.376 120.534 120.200 -0.069 0.000 2.723 125 E HA 0.693 5.044 4.350 0.002 0.000 0.219 125 E C -0.054 176.498 176.600 -0.080 0.000 1.060 125 E CA 0.055 56.419 56.400 -0.059 0.000 1.291 125 E CB -0.007 29.672 29.700 -0.035 0.000 1.265 125 E HN 0.504 nan 8.360 nan 0.000 0.438 126 A N 1.478 124.230 122.820 -0.114 0.000 2.327 126 A HA 0.632 4.954 4.320 0.002 0.000 0.283 126 A C -1.091 176.418 177.584 -0.125 0.000 1.127 126 A CA -1.028 50.922 52.037 -0.145 0.000 0.810 126 A CB 0.820 19.697 19.000 -0.205 0.000 1.066 126 A HN 0.196 nan 8.150 nan 0.000 0.492 127 P HA -0.082 nan 4.420 nan 0.000 0.216 127 P C 0.314 177.551 177.300 -0.104 0.000 1.153 127 P CA 1.362 64.395 63.100 -0.112 0.000 0.844 127 P CB 0.174 31.801 31.700 -0.121 0.000 0.787 128 K N 0.481 120.784 120.400 -0.162 0.000 2.965 128 K HA 0.145 4.466 4.320 0.002 0.000 0.216 128 K C 0.327 176.934 176.600 0.011 0.000 1.164 128 K CA -0.274 55.978 56.287 -0.060 0.000 1.153 128 K CB 0.131 32.593 32.500 -0.064 0.000 1.045 128 K HN 0.177 nan 8.250 nan 0.000 0.460 129 E N 2.161 122.328 120.200 -0.054 0.000 2.558 129 E HA -0.035 4.316 4.350 0.002 0.000 0.255 129 E C -0.174 176.406 176.600 -0.033 0.000 0.968 129 E CA -0.281 56.078 56.400 -0.070 0.000 0.939 129 E CB 0.603 30.250 29.700 -0.088 0.000 0.921 129 E HN 0.118 nan 8.360 nan 0.000 0.477 130 V N 2.796 122.667 119.914 -0.071 0.000 2.716 130 V HA 0.326 4.447 4.120 0.002 0.000 0.304 130 V C 0.001 176.061 176.094 -0.057 0.000 1.053 130 V CA -1.095 61.167 62.300 -0.063 0.000 0.984 130 V CB 1.704 33.439 31.823 -0.147 0.000 1.021 130 V HN 0.668 nan 8.190 nan 0.000 0.467 131 N N 4.496 123.186 118.700 -0.016 0.000 2.415 131 N HA 0.383 5.125 4.740 0.002 0.000 0.250 131 N C -0.593 174.924 175.510 0.012 0.000 1.127 131 N CA -0.294 52.754 53.050 -0.002 0.000 0.945 131 N CB -0.291 38.202 38.487 0.011 0.000 1.196 131 N HN 0.922 nan 8.380 nan 0.000 0.499 132 I N -0.864 119.711 120.570 0.008 0.000 2.865 132 I HA 0.591 4.762 4.170 0.002 0.000 0.302 132 I C -0.546 175.598 176.117 0.045 0.000 1.140 132 I CA -1.223 60.097 61.300 0.034 0.000 1.021 132 I CB 2.019 40.042 38.000 0.039 0.000 1.233 132 I HN 0.195 nan 8.210 nan 0.000 0.427 133 D N 1.705 122.142 120.400 0.062 0.000 2.384 133 D HA 0.040 4.682 4.640 0.002 0.000 0.244 133 D C 1.090 177.466 176.300 0.127 0.000 1.251 133 D CA 0.044 54.092 54.000 0.081 0.000 0.961 133 D CB 0.508 41.350 40.800 0.070 0.000 1.116 133 D HN 0.750 nan 8.370 nan 0.000 0.484 134 H N -0.853 118.230 119.070 0.021 0.000 2.353 134 H HA -0.152 4.406 4.556 0.004 0.000 0.300 134 H C 1.682 177.030 175.328 0.034 0.000 1.090 134 H CA 1.459 57.522 56.048 0.025 0.000 1.327 134 H CB 0.382 30.156 29.762 0.020 0.000 1.383 134 H HN 0.672 nan 8.280 nan 0.000 0.508 135 E N -0.293 119.880 120.200 -0.045 0.000 2.031 135 E HA -0.137 4.214 4.350 0.002 0.000 0.193 135 E C 2.035 178.617 176.600 -0.030 0.000 0.994 135 E CA 1.896 58.229 56.400 -0.112 0.000 0.800 135 E CB 0.129 29.797 29.700 -0.053 0.000 0.752 135 E HN 0.433 nan 8.360 nan 0.000 0.447 136 T N 0.687 115.259 114.554 0.029 0.000 2.833 136 T HA -0.144 4.207 4.350 0.002 0.000 0.269 136 T C 1.758 176.511 174.700 0.089 0.000 1.054 136 T CA 1.013 63.150 62.100 0.061 0.000 1.135 136 T CB -0.164 68.754 68.868 0.082 0.000 0.869 136 T HN 0.141 nan 8.240 nan 0.000 0.466 137 R N 0.954 121.516 120.500 0.103 0.000 2.061 137 R HA -0.072 4.269 4.340 0.002 0.000 0.230 137 R C 2.287 178.696 176.300 0.182 0.000 1.140 137 R CA 1.463 57.652 56.100 0.149 0.000 0.940 137 R CB -0.170 30.223 30.300 0.155 0.000 0.839 137 R HN 0.181 nan 8.270 nan 0.000 0.429 138 E N 0.624 120.896 120.200 0.119 0.000 2.274 138 E HA -0.130 4.221 4.350 0.002 0.000 0.194 138 E C 1.739 178.356 176.600 0.029 0.000 0.996 138 E CA 0.502 56.952 56.400 0.083 0.000 0.840 138 E CB -0.129 29.565 29.700 -0.009 0.000 0.772 138 E HN 0.273 nan 8.360 nan 0.000 0.491 139 L N -0.107 121.123 121.223 0.012 0.000 2.027 139 L HA -0.105 4.236 4.340 0.002 0.000 0.206 139 L C 1.966 178.827 176.870 -0.014 0.000 1.074 139 L CA 2.039 56.875 54.840 -0.007 0.000 0.745 139 L CB -1.035 41.022 42.059 -0.003 0.000 0.898 139 L HN 0.007 nan 8.230 nan 0.000 0.433 140 T N -0.322 114.249 114.554 0.028 0.000 2.849 140 T HA -0.196 4.155 4.350 0.002 0.000 0.270 140 T C 1.997 176.650 174.700 -0.080 0.000 1.066 140 T CA 1.600 63.690 62.100 -0.018 0.000 1.130 140 T CB -0.313 68.630 68.868 0.124 0.000 0.864 140 T HN 0.367 nan 8.240 nan 0.000 0.481 141 R N 0.173 120.669 120.500 -0.006 0.000 2.115 141 R HA 0.039 4.380 4.340 0.002 0.000 0.226 141 R C 1.958 178.134 176.300 -0.206 0.000 1.100 141 R CA 0.888 56.855 56.100 -0.223 0.000 0.980 141 R CB -0.063 30.209 30.300 -0.048 0.000 0.875 141 R HN 0.242 nan 8.270 nan 0.000 0.445 142 M N 0.490 120.023 119.600 -0.112 0.000 2.349 142 M HA -0.010 4.471 4.480 0.002 0.000 0.266 142 M C 1.186 177.420 176.300 -0.110 0.000 1.076 142 M CA 1.024 56.266 55.300 -0.096 0.000 1.126 142 M CB -0.863 31.702 32.600 -0.059 0.000 1.392 142 M HN 0.046 nan 8.290 nan 0.000 0.440 143 N N 0.799 119.419 118.700 -0.132 0.000 2.453 143 N HA 0.018 4.759 4.740 0.002 0.000 0.183 143 N C 1.796 177.203 175.510 -0.171 0.000 1.041 143 N CA 0.710 53.674 53.050 -0.144 0.000 0.900 143 N CB -0.252 38.132 38.487 -0.172 0.000 0.961 143 N HN 0.374 nan 8.380 nan 0.000 0.443 144 L N 1.019 122.106 121.223 -0.226 0.000 2.093 144 L HA -0.232 4.109 4.340 0.002 0.000 0.208 144 L C 2.900 179.698 176.870 -0.120 0.000 1.085 144 L CA 1.486 56.203 54.840 -0.204 0.000 0.755 144 L CB -1.091 40.777 42.059 -0.319 0.000 0.904 144 L HN 0.274 nan 8.230 nan 0.000 0.435 145 Q N 0.256 119.987 119.800 -0.114 0.000 2.182 145 Q HA -0.257 4.084 4.340 0.002 0.000 0.213 145 Q C 1.305 177.277 176.000 -0.047 0.000 1.000 145 Q CA 2.197 57.956 55.803 -0.074 0.000 0.889 145 Q CB -1.462 27.238 28.738 -0.063 0.000 0.932 145 Q HN 0.630 nan 8.270 nan 0.000 0.415 146 T N -3.830 110.699 114.554 -0.041 0.000 3.038 146 T HA 0.723 5.074 4.350 0.002 0.000 0.344 146 T C -0.383 174.315 174.700 -0.004 0.000 1.054 146 T CA -0.101 61.988 62.100 -0.018 0.000 1.092 146 T CB 0.953 69.812 68.868 -0.014 0.000 1.031 146 T HN 0.916 nan 8.240 nan 0.000 0.482 147 A N 3.825 126.660 122.820 0.024 0.000 2.473 147 A HA 0.536 4.857 4.320 0.002 0.000 0.282 147 A C 1.092 178.738 177.584 0.103 0.000 1.163 147 A CA -0.095 51.996 52.037 0.091 0.000 0.827 147 A CB -0.666 18.450 19.000 0.193 0.000 1.098 147 A HN 1.114 nan 8.150 nan 0.000 0.515 148 T N -0.635 113.973 114.554 0.091 0.000 2.884 148 T HA 0.589 4.940 4.350 0.002 0.000 0.277 148 T C 1.405 176.198 174.700 0.154 0.000 0.976 148 T CA -0.032 62.111 62.100 0.071 0.000 0.956 148 T CB 1.192 70.081 68.868 0.035 0.000 1.113 148 T HN 1.021 nan 8.240 nan 0.000 0.554 149 A N 0.522 123.382 122.820 0.067 0.000 1.972 149 A HA 0.002 4.323 4.320 0.002 0.000 0.219 149 A C 2.364 180.096 177.584 0.248 0.000 1.169 149 A CA 2.060 54.150 52.037 0.088 0.000 0.635 149 A CB -1.642 17.349 19.000 -0.016 0.000 0.810 149 A HN 1.088 nan 8.150 nan 0.000 0.446 150 T N -4.115 110.532 114.554 0.155 0.000 3.129 150 T HA -0.068 4.283 4.350 0.002 0.000 0.251 150 T C 1.648 176.408 174.700 0.100 0.000 1.117 150 T CA 0.699 62.871 62.100 0.120 0.000 1.034 150 T CB -1.189 67.715 68.868 0.060 0.000 0.968 150 T HN 0.482 nan 8.240 nan 0.000 0.526 151 C N 1.040 120.400 119.300 0.101 0.000 2.391 151 C HA -0.182 4.279 4.460 0.002 0.000 0.276 151 C C 1.638 176.429 174.990 -0.333 0.000 1.191 151 C CA 0.815 59.746 59.018 -0.145 0.000 1.808 151 C CB -1.753 25.853 27.740 -0.223 0.000 2.095 151 C HN 0.661 nan 8.230 nan 0.000 0.478 152 F N 0.159 120.104 119.950 -0.009 0.000 2.678 152 F HA 0.224 4.753 4.527 0.003 0.000 0.305 152 F C 1.712 177.527 175.800 0.024 0.000 1.090 152 F CA 0.249 58.253 58.000 0.007 0.000 1.272 152 F CB -0.362 38.572 39.000 -0.109 0.000 1.060 152 F HN 0.110 nan 8.300 nan 0.000 0.576 153 D N 0.915 121.403 120.400 0.146 0.000 2.133 153 D HA -0.227 4.415 4.640 0.002 0.000 0.195 153 D C 2.356 178.731 176.300 0.124 0.000 0.997 153 D CA 1.574 55.637 54.000 0.106 0.000 0.840 153 D CB -0.224 40.619 40.800 0.073 0.000 0.947 153 D HN 0.278 nan 8.370 nan 0.000 0.452 154 A N 0.994 123.887 122.820 0.122 0.000 1.841 154 A HA -0.028 4.293 4.320 0.002 0.000 0.214 154 A C 2.353 180.046 177.584 0.181 0.000 1.195 154 A CA 2.426 54.537 52.037 0.123 0.000 0.611 154 A CB -0.935 18.120 19.000 0.091 0.000 0.835 154 A HN 0.236 nan 8.150 nan 0.000 0.443 155 A N -1.110 121.864 122.820 0.257 0.000 1.978 155 A HA -0.238 4.083 4.320 0.002 0.000 0.220 155 A C 2.186 180.035 177.584 0.442 0.000 1.170 155 A CA 1.837 54.093 52.037 0.364 0.000 0.636 155 A CB -0.557 18.763 19.000 0.534 0.000 0.810 155 A HN 0.668 nan 8.150 nan 0.000 0.448 156 Q N -0.844 119.156 119.800 0.332 0.000 2.172 156 Q HA -0.088 4.253 4.340 0.002 0.000 0.200 156 Q C 2.035 178.191 176.000 0.260 0.000 0.964 156 Q CA 1.228 57.151 55.803 0.201 0.000 0.855 156 Q CB -0.336 28.383 28.738 -0.031 0.000 0.918 156 Q HN 0.628 nan 8.270 nan 0.000 0.444 157 G N 0.844 109.769 108.800 0.208 0.000 2.394 157 G HA2 -0.188 3.773 3.960 0.002 0.000 0.215 157 G HA3 -0.188 3.773 3.960 0.002 0.000 0.215 157 G C 1.458 176.460 174.900 0.169 0.000 1.165 157 G CA 0.242 45.450 45.100 0.180 0.000 0.784 157 G HN 0.119 nan 8.290 nan 0.000 0.535 158 K N 0.522 121.023 120.400 0.169 0.000 2.032 158 K HA -0.068 4.253 4.320 0.002 0.000 0.209 158 K C 2.671 179.361 176.600 0.151 0.000 1.048 158 K CA 1.554 57.925 56.287 0.140 0.000 0.927 158 K CB -1.118 31.462 32.500 0.133 0.000 0.712 158 K HN 0.249 nan 8.250 nan 0.000 0.441 159 T N 1.061 115.745 114.554 0.216 0.000 2.746 159 T HA -0.136 4.215 4.350 0.002 0.000 0.267 159 T C 1.990 176.806 174.700 0.194 0.000 1.039 159 T CA 1.344 63.582 62.100 0.230 0.000 1.142 159 T CB -0.094 69.001 68.868 0.379 0.000 0.866 159 T HN 0.298 nan 8.240 nan 0.000 0.444 160 R N 0.560 121.192 120.500 0.221 0.000 2.083 160 R HA -0.140 4.202 4.340 0.002 0.000 0.237 160 R C 2.392 178.748 176.300 0.092 0.000 1.137 160 R CA 1.929 58.123 56.100 0.156 0.000 0.951 160 R CB -0.601 29.822 30.300 0.206 0.000 0.851 160 R HN 0.291 nan 8.270 nan 0.000 0.434 161 T N 1.756 116.358 114.554 0.080 0.000 2.746 161 T HA -0.158 4.193 4.350 0.002 0.000 0.267 161 T C 1.651 176.348 174.700 -0.004 0.000 1.039 161 T CA 1.221 63.336 62.100 0.025 0.000 1.142 161 T CB -0.247 68.649 68.868 0.047 0.000 0.866 161 T HN 0.147 nan 8.240 nan 0.000 0.444 162 L N 0.896 122.140 121.223 0.035 0.000 2.042 162 L HA -0.019 4.322 4.340 0.002 0.000 0.210 162 L C 2.265 179.143 176.870 0.014 0.000 1.076 162 L CA 1.812 56.672 54.840 0.033 0.000 0.749 162 L CB -0.606 41.490 42.059 0.062 0.000 0.893 162 L HN 0.288 nan 8.230 nan 0.000 0.432 163 M N -1.427 118.181 119.600 0.013 0.000 2.156 163 M HA -0.160 4.322 4.480 0.002 0.000 0.264 163 M C 2.226 178.359 176.300 -0.279 0.000 1.067 163 M CA 1.679 56.986 55.300 0.012 0.000 1.131 163 M CB -0.544 32.164 32.600 0.180 0.000 1.368 163 M HN 0.319 nan 8.290 nan 0.000 0.416 164 E N 0.666 120.534 120.200 -0.552 0.000 2.051 164 E HA -0.178 4.173 4.350 0.002 0.000 0.192 164 E C 2.137 178.565 176.600 -0.286 0.000 0.991 164 E CA 1.426 57.325 56.400 -0.835 0.000 0.799 164 E CB 0.292 29.640 29.700 -0.586 0.000 0.748 164 E HN 0.259 nan 8.360 nan 0.000 0.449 165 K N 0.008 120.322 120.400 -0.145 0.000 2.044 165 K HA -0.092 4.229 4.320 0.002 0.000 0.204 165 K C 1.787 178.372 176.600 -0.025 0.000 1.049 165 K CA 1.515 57.767 56.287 -0.058 0.000 0.945 165 K CB -0.521 31.962 32.500 -0.029 0.000 0.724 165 K HN 0.343 nan 8.250 nan 0.000 0.440 166 D N -0.001 120.396 120.400 -0.005 0.000 2.232 166 D HA -0.035 4.606 4.640 0.002 0.000 0.220 166 D C 1.889 178.237 176.300 0.080 0.000 0.982 166 D CA 1.778 55.798 54.000 0.034 0.000 0.892 166 D CB -0.009 40.816 40.800 0.041 0.000 1.040 166 D HN 0.325 nan 8.370 nan 0.000 0.463 167 S N -1.290 114.492 115.700 0.137 0.000 2.503 167 S HA -0.012 4.459 4.470 0.002 0.000 0.215 167 S C 1.896 176.734 174.600 0.397 0.000 1.003 167 S CA -0.259 58.111 58.200 0.282 0.000 0.910 167 S CB -0.540 62.832 63.200 0.286 0.000 0.790 167 S HN 0.348 nan 8.310 nan 0.000 0.514 168 Y N 4.218 124.561 120.300 0.073 0.000 2.181 168 Y HA 0.124 4.676 4.550 0.003 0.000 0.288 168 Y C -1.340 174.531 175.900 -0.048 0.000 1.146 168 Y CA 0.745 58.796 58.100 -0.081 0.000 1.164 168 Y CB -1.436 36.695 38.460 -0.548 0.000 0.982 168 Y HN 0.229 nan 8.280 nan 0.000 0.515 169 P HA -0.102 nan 4.420 nan 0.000 0.217 169 P C 1.391 178.575 177.300 -0.193 0.000 1.151 169 P CA 1.923 64.836 63.100 -0.311 0.000 0.828 169 P CB -0.076 31.528 31.700 -0.161 0.000 0.788 170 R N -1.598 118.885 120.500 -0.030 0.000 2.096 170 R HA -0.116 4.225 4.340 0.002 0.000 0.235 170 R C 2.199 178.382 176.300 -0.196 0.000 1.127 170 R CA 1.156 57.282 56.100 0.042 0.000 0.968 170 R CB -0.964 29.518 30.300 0.303 0.000 0.861 170 R HN 0.197 nan 8.270 nan 0.000 0.440 171 F N 1.403 121.010 119.950 -0.570 0.000 2.134 171 F HA -0.130 4.399 4.527 0.002 0.000 0.299 171 F C 1.765 177.196 175.800 -0.616 0.000 1.097 171 F CA 1.311 58.690 58.000 -1.034 0.000 1.264 171 F CB -0.175 38.491 39.000 -0.556 0.000 1.001 171 F HN -0.099 nan 8.300 nan 0.000 0.479 172 L N -0.016 120.813 121.223 -0.657 0.000 2.201 172 L HA -0.175 4.166 4.340 0.002 0.000 0.212 172 L C 1.857 178.542 176.870 -0.308 0.000 1.105 172 L CA 1.215 55.640 54.840 -0.691 0.000 0.775 172 L CB -0.580 41.116 42.059 -0.603 0.000 0.913 172 L HN -0.122 nan 8.230 nan 0.000 0.440 173 K N -0.767 119.479 120.400 -0.258 0.000 2.410 173 K HA 0.156 4.477 4.320 0.002 0.000 0.200 173 K C 0.745 177.281 176.600 -0.108 0.000 1.023 173 K CA 0.230 56.440 56.287 -0.127 0.000 1.149 173 K CB -0.079 32.371 32.500 -0.084 0.000 0.859 173 K HN 0.503 nan 8.250 nan 0.000 0.514 174 S N 0.975 116.547 115.700 -0.213 0.000 2.601 174 S HA 0.281 4.752 4.470 0.002 0.000 0.271 174 S C -1.513 173.044 174.600 -0.072 0.000 1.305 174 S CA -1.171 56.956 58.200 -0.121 0.000 1.022 174 S CB 1.356 64.401 63.200 -0.258 0.000 0.940 174 S HN 0.052 nan 8.310 nan 0.000 0.525 175 P HA 0.055 nan 4.420 nan 0.000 0.220 175 P C 1.546 178.840 177.300 -0.009 0.000 1.152 175 P CA 1.270 64.364 63.100 -0.010 0.000 0.812 175 P CB -0.336 31.376 31.700 0.020 0.000 0.792 176 A N 0.411 123.257 122.820 0.044 0.000 1.870 176 A HA -0.270 4.051 4.320 0.002 0.000 0.219 176 A C 2.426 180.023 177.584 0.020 0.000 1.224 176 A CA 2.252 54.339 52.037 0.083 0.000 0.650 176 A CB -2.071 17.058 19.000 0.215 0.000 0.836 176 A HN 0.248 nan 8.150 nan 0.000 0.454 177 Y N 0.353 120.494 120.300 -0.265 0.000 2.184 177 Y HA -0.016 4.535 4.550 0.003 0.000 0.290 177 Y C 2.864 178.630 175.900 -0.224 0.000 1.129 177 Y CA 2.792 60.683 58.100 -0.348 0.000 1.144 177 Y CB -0.777 37.150 38.460 -0.889 0.000 0.995 177 Y HN 0.375 nan 8.280 nan 0.000 0.513 178 R N 0.811 121.144 120.500 -0.278 0.000 2.140 178 R HA -0.252 4.090 4.340 0.002 0.000 0.250 178 R C 1.894 178.026 176.300 -0.280 0.000 1.150 178 R CA 2.793 58.718 56.100 -0.291 0.000 0.966 178 R CB -2.509 27.716 30.300 -0.124 0.000 0.869 178 R HN 0.728 nan 8.270 nan 0.000 0.445 179 D N 0.401 120.686 120.400 -0.192 0.000 2.123 179 D HA 0.160 4.802 4.640 0.002 0.000 0.200 179 D C 2.161 178.362 176.300 -0.164 0.000 0.976 179 D CA 1.168 55.086 54.000 -0.137 0.000 0.831 179 D CB -0.173 40.585 40.800 -0.070 0.000 0.974 179 D HN 0.478 nan 8.370 nan 0.000 0.469 180 L N -0.305 120.801 121.223 -0.194 0.000 2.376 180 L HA 0.166 4.508 4.340 0.002 0.000 0.219 180 L C 3.068 179.794 176.870 -0.240 0.000 1.133 180 L CA 0.866 55.613 54.840 -0.155 0.000 0.816 180 L CB 0.029 42.054 42.059 -0.056 0.000 0.933 180 L HN 0.362 nan 8.230 nan 0.000 0.449 181 A N 0.018 122.558 122.820 -0.467 0.000 1.903 181 A HA 0.062 4.383 4.320 0.002 0.000 0.213 181 A C 2.546 179.986 177.584 -0.239 0.000 1.185 181 A CA 1.072 52.852 52.037 -0.428 0.000 0.628 181 A CB -0.481 18.074 19.000 -0.742 0.000 0.830 181 A HN 0.302 nan 8.150 nan 0.000 0.446 182 A N -0.674 122.011 122.820 -0.225 0.000 1.978 182 A HA -0.121 4.200 4.320 0.002 0.000 0.220 182 A C 2.201 179.727 177.584 -0.096 0.000 1.170 182 A CA 2.023 53.978 52.037 -0.136 0.000 0.636 182 A CB -0.652 18.276 19.000 -0.119 0.000 0.810 182 A HN 0.478 nan 8.150 nan 0.000 0.448 183 Q N -0.585 119.156 119.800 -0.098 0.000 2.046 183 Q HA 0.219 4.561 4.340 0.002 0.000 0.200 183 Q C 1.686 177.653 176.000 -0.055 0.000 0.975 183 Q CA 0.669 56.434 55.803 -0.063 0.000 0.836 183 Q CB -1.300 27.407 28.738 -0.052 0.000 0.896 183 Q HN 0.937 nan 8.270 nan 0.000 0.428 184 A N 0.000 122.778 122.820 -0.070 0.000 2.254 184 A HA 0.000 4.321 4.320 0.002 0.000 0.244 184 A CA 0.000 52.007 52.037 -0.050 0.000 0.836 184 A CB 0.000 18.968 19.000 -0.054 0.000 0.831 184 A HN 0.000 nan 8.150 nan 0.000 0.486