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 3p1m_1_E DATA FIRST_RESID 65 DATA SEQUENCE DKITVHFINR DGETLTTKGK VGDSLLDVVV ENNLDIDGFG ACEGTLACST DATA SEQUENCE CHLIFEDHIY EKLDAITDEE NDMLDLAYGL TDRSRLGCQI CLTKSMDNMT DATA SEQUENCE VRVPETVADA RQSIDVGKTS AENLYFQ 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 D HA 0.000 nan 4.640 nan 0.000 0.175 65 D C 0.000 176.305 176.300 0.009 0.000 2.045 65 D CA 0.000 54.005 54.000 0.008 0.000 0.868 65 D CB 0.000 40.805 40.800 0.008 0.000 0.688 66 K N 0.086 120.490 120.400 0.008 0.000 2.378 66 K HA 0.813 5.133 4.320 0.001 0.000 0.252 66 K C -0.483 176.119 176.600 0.004 0.000 0.931 66 K CA -0.550 55.741 56.287 0.007 0.000 0.794 66 K CB 2.016 34.520 32.500 0.006 0.000 1.181 66 K HN 0.919 nan 8.250 nan 0.000 0.425 67 I N -2.200 118.371 120.570 0.002 0.000 2.846 67 I HA 0.528 4.698 4.170 0.001 0.000 0.307 67 I C -0.303 175.796 176.117 -0.029 0.000 1.053 67 I CA -0.559 60.735 61.300 -0.009 0.000 1.050 67 I CB 2.315 40.312 38.000 -0.004 0.000 1.239 67 I HN 0.201 nan 8.210 nan 0.000 0.439 68 T N 3.846 118.363 114.554 -0.061 0.000 2.799 68 T HA 0.593 4.943 4.350 0.001 0.000 0.286 68 T C -0.361 174.207 174.700 -0.219 0.000 0.973 68 T CA -0.376 61.643 62.100 -0.135 0.000 1.035 68 T CB 1.357 70.129 68.868 -0.159 0.000 0.932 68 T HN 0.425 nan 8.240 nan 0.000 0.469 69 V N 4.636 124.409 119.914 -0.234 0.000 2.588 69 V HA 0.359 4.479 4.120 0.001 0.000 0.304 69 V C -0.516 175.394 176.094 -0.307 0.000 1.042 69 V CA -1.043 61.093 62.300 -0.273 0.000 0.877 69 V CB 1.636 33.361 31.823 -0.164 0.000 0.996 69 V HN 0.844 nan 8.190 nan 0.000 0.425 70 H N 4.079 123.097 119.070 -0.087 0.000 2.489 70 H HA 0.504 5.060 4.556 0.001 0.000 0.322 70 H C -1.066 174.165 175.328 -0.161 0.000 1.091 70 H CA -0.346 55.683 56.048 -0.031 0.000 1.291 70 H CB 1.272 31.013 29.762 -0.034 0.000 1.436 70 H HN 0.472 nan 8.280 nan 0.000 0.480 71 F N 2.307 122.270 119.950 0.021 0.000 2.436 71 F HA 0.353 4.881 4.527 0.000 0.000 0.340 71 F C 0.659 176.431 175.800 -0.047 0.000 1.113 71 F CA -0.717 57.247 58.000 -0.060 0.000 1.022 71 F CB 1.444 40.374 39.000 -0.117 0.000 1.128 71 F HN 0.276 nan 8.300 nan 0.000 0.466 72 I N 3.587 124.203 120.570 0.077 0.000 2.304 72 I HA 0.166 4.336 4.170 0.001 0.000 0.291 72 I C 0.179 176.317 176.117 0.036 0.000 1.018 72 I CA -0.534 60.788 61.300 0.037 0.000 1.260 72 I CB 0.620 38.615 38.000 -0.008 0.000 1.390 72 I HN 0.574 nan 8.210 nan 0.000 0.475 73 N N 4.797 123.512 118.700 0.026 0.000 2.347 73 N HA 0.176 4.916 4.740 0.001 0.000 0.253 73 N C 1.119 176.631 175.510 0.003 0.000 1.274 73 N CA -0.017 53.035 53.050 0.004 0.000 0.941 73 N CB 0.906 39.384 38.487 -0.014 0.000 1.200 73 N HN 0.411 nan 8.380 nan 0.000 0.514 74 R N 0.064 120.567 120.500 0.005 0.000 2.127 74 R HA -0.106 4.234 4.340 0.001 0.000 0.238 74 R C 0.683 176.988 176.300 0.008 0.000 1.134 74 R CA 1.353 57.461 56.100 0.012 0.000 0.975 74 R CB -0.047 30.267 30.300 0.023 0.000 0.865 74 R HN 0.546 nan 8.270 nan 0.000 0.447 75 D N -0.984 119.417 120.400 0.002 0.000 2.263 75 D HA -0.049 4.591 4.640 0.001 0.000 0.208 75 D C 1.262 177.561 176.300 -0.001 0.000 0.971 75 D CA 1.569 55.569 54.000 -0.001 0.000 0.867 75 D CB -0.035 40.762 40.800 -0.005 0.000 0.929 75 D HN 0.484 nan 8.370 nan 0.000 0.492 76 G N -0.017 108.783 108.800 -0.001 0.000 2.159 76 G HA2 -0.252 3.708 3.960 0.001 0.000 0.227 76 G HA3 -0.252 3.708 3.960 0.001 0.000 0.227 76 G C 0.141 175.039 174.900 -0.003 0.000 0.986 76 G CA 0.410 45.508 45.100 -0.003 0.000 0.651 76 G HN 0.401 nan 8.290 nan 0.000 0.523 77 E N 0.565 120.763 120.200 -0.002 0.000 2.249 77 E HA 0.648 4.998 4.350 0.001 0.000 0.280 77 E C 0.295 176.901 176.600 0.009 0.000 1.016 77 E CA 0.379 56.779 56.400 -0.001 0.000 0.830 77 E CB 1.044 30.741 29.700 -0.006 0.000 1.081 77 E HN 0.478 nan 8.360 nan 0.000 0.395 78 T N 5.073 119.634 114.554 0.012 0.000 2.767 78 T HA 0.441 4.792 4.350 0.001 0.000 0.288 78 T C -0.062 174.672 174.700 0.057 0.000 0.963 78 T CA -0.408 61.713 62.100 0.035 0.000 1.019 78 T CB 0.085 68.957 68.868 0.006 0.000 0.923 78 T HN 0.436 nan 8.240 nan 0.000 0.468 79 L N 3.236 124.519 121.223 0.100 0.000 2.313 79 L HA 0.483 4.823 4.340 0.001 0.000 0.283 79 L C 0.311 177.294 176.870 0.188 0.000 1.013 79 L CA -0.801 54.092 54.840 0.089 0.000 0.816 79 L CB 1.466 43.527 42.059 0.003 0.000 1.236 79 L HN 0.540 nan 8.230 nan 0.000 0.419 80 T N 1.293 115.947 114.554 0.167 0.000 2.771 80 T HA 0.519 4.869 4.350 0.001 0.000 0.281 80 T C -0.085 174.666 174.700 0.085 0.000 0.982 80 T CA -0.235 61.983 62.100 0.197 0.000 0.978 80 T CB 1.810 70.834 68.868 0.260 0.000 0.930 80 T HN 0.649 nan 8.240 nan 0.000 0.447 81 T N 2.337 116.926 114.554 0.058 0.000 2.812 81 T HA 0.581 4.931 4.350 0.001 0.000 0.294 81 T C -1.601 173.105 174.700 0.011 0.000 1.159 81 T CA -0.787 61.333 62.100 0.034 0.000 1.008 81 T CB 1.361 70.250 68.868 0.034 0.000 1.289 81 T HN 0.423 nan 8.240 nan 0.000 0.514 82 K N 0.577 120.985 120.400 0.013 0.000 2.397 82 K HA 0.646 4.966 4.320 0.001 0.000 0.253 82 K C -0.599 176.014 176.600 0.021 0.000 0.932 82 K CA -0.888 55.402 56.287 0.004 0.000 0.795 82 K CB 2.010 34.511 32.500 0.000 0.000 1.159 82 K HN 0.725 nan 8.250 nan 0.000 0.424 83 G N 1.896 110.711 108.800 0.024 0.000 2.533 83 G HA2 0.348 4.309 3.960 0.001 0.000 0.304 83 G HA3 0.348 4.309 3.960 0.001 0.000 0.304 83 G C -0.982 173.934 174.900 0.026 0.000 1.263 83 G CA -0.648 44.473 45.100 0.035 0.000 0.964 83 G HN 0.314 nan 8.290 nan 0.000 0.479 84 K N 0.603 121.020 120.400 0.028 0.000 2.270 84 K HA 0.254 4.574 4.320 0.001 0.000 0.276 84 K C 0.186 176.802 176.600 0.025 0.000 1.023 84 K CA -0.408 55.893 56.287 0.023 0.000 0.955 84 K CB 2.011 34.523 32.500 0.021 0.000 0.975 84 K HN 0.209 nan 8.250 nan 0.000 0.471 85 V N 2.114 122.040 119.914 0.020 0.000 2.617 85 V HA 0.016 4.136 4.120 0.001 0.000 0.304 85 V C 1.502 177.609 176.094 0.021 0.000 1.040 85 V CA 1.621 63.932 62.300 0.020 0.000 1.149 85 V CB 0.290 32.122 31.823 0.015 0.000 0.914 85 V HN 1.186 nan 8.190 nan 0.000 0.487 86 G N 3.674 112.488 108.800 0.023 0.000 2.234 86 G HA2 -0.188 3.772 3.960 0.001 0.000 0.235 86 G HA3 -0.188 3.772 3.960 0.001 0.000 0.235 86 G C -0.013 174.905 174.900 0.031 0.000 0.997 86 G CA 0.055 45.169 45.100 0.023 0.000 0.623 86 G HN 0.660 nan 8.290 nan 0.000 0.514 87 D N 1.285 121.708 120.400 0.039 0.000 2.339 87 D HA 0.525 5.165 4.640 0.001 0.000 0.245 87 D C 1.078 177.419 176.300 0.068 0.000 1.115 87 D CA 0.700 54.730 54.000 0.050 0.000 0.917 87 D CB 1.424 42.255 40.800 0.053 0.000 1.192 87 D HN 0.557 nan 8.370 nan 0.000 0.428 88 S N 0.931 116.679 115.700 0.079 0.000 2.601 88 S HA 0.170 4.640 4.470 0.001 0.000 0.271 88 S C 1.420 176.110 174.600 0.150 0.000 1.305 88 S CA -0.672 57.592 58.200 0.107 0.000 1.022 88 S CB 0.768 64.028 63.200 0.101 0.000 0.940 88 S HN 0.427 nan 8.310 nan 0.000 0.525 89 L N 1.226 122.569 121.223 0.200 0.000 2.191 89 L HA -0.066 4.275 4.340 0.001 0.000 0.212 89 L C 2.358 179.418 176.870 0.317 0.000 1.103 89 L CA 0.736 55.737 54.840 0.268 0.000 0.769 89 L CB -0.602 41.639 42.059 0.302 0.000 0.908 89 L HN 0.750 nan 8.230 nan 0.000 0.438 90 L N -0.289 121.119 121.223 0.309 0.000 2.017 90 L HA -0.222 4.118 4.340 0.001 0.000 0.208 90 L C 2.071 179.059 176.870 0.197 0.000 1.073 90 L CA 1.890 56.928 54.840 0.329 0.000 0.745 90 L CB -0.747 41.446 42.059 0.223 0.000 0.894 90 L HN 0.213 nan 8.230 nan 0.000 0.432 91 D N -0.598 119.886 120.400 0.140 0.000 2.133 91 D HA -0.198 4.442 4.640 0.001 0.000 0.195 91 D C 2.317 178.663 176.300 0.076 0.000 0.997 91 D CA 1.776 55.831 54.000 0.091 0.000 0.840 91 D CB -0.350 40.495 40.800 0.075 0.000 0.947 91 D HN 0.318 nan 8.370 nan 0.000 0.452 92 V N 0.716 120.690 119.914 0.100 0.000 2.295 92 V HA -0.209 3.911 4.120 0.001 0.000 0.246 92 V C 2.716 178.801 176.094 -0.016 0.000 1.049 92 V CA 1.034 63.380 62.300 0.076 0.000 1.024 92 V CB -0.477 31.447 31.823 0.168 0.000 0.648 92 V HN 0.054 nan 8.190 nan 0.000 0.447 93 V N -0.302 119.582 119.914 -0.050 0.000 2.287 93 V HA -0.238 3.882 4.120 0.001 0.000 0.248 93 V C 2.366 178.397 176.094 -0.105 0.000 1.053 93 V CA 2.105 64.274 62.300 -0.219 0.000 1.027 93 V CB -0.496 31.171 31.823 -0.260 0.000 0.646 93 V HN 0.402 nan 8.190 nan 0.000 0.447 94 V N -0.571 119.340 119.914 -0.005 0.000 2.346 94 V HA -0.173 3.948 4.120 0.001 0.000 0.244 94 V C 2.585 178.675 176.094 -0.008 0.000 1.037 94 V CA 1.869 64.173 62.300 0.008 0.000 1.029 94 V CB -0.462 31.388 31.823 0.045 0.000 0.663 94 V HN 0.571 nan 8.190 nan 0.000 0.454 95 E N -0.115 120.085 120.200 0.001 0.000 2.265 95 E HA -0.164 4.186 4.350 0.001 0.000 0.196 95 E C 1.569 178.159 176.600 -0.017 0.000 0.996 95 E CA 1.157 57.556 56.400 -0.001 0.000 0.832 95 E CB -0.505 29.202 29.700 0.011 0.000 0.756 95 E HN 0.838 nan 8.360 nan 0.000 0.491 96 N N -0.304 118.373 118.700 -0.038 0.000 2.203 96 N HA 0.166 4.907 4.740 0.001 0.000 0.207 96 N C -0.389 175.078 175.510 -0.072 0.000 1.130 96 N CA -0.082 52.937 53.050 -0.053 0.000 0.861 96 N CB 0.252 38.702 38.487 -0.063 0.000 1.005 96 N HN 0.216 nan 8.380 nan 0.000 0.507 97 N N 1.174 119.832 118.700 -0.070 0.000 2.688 97 N HA -0.161 4.579 4.740 0.001 0.000 0.258 97 N C -1.122 174.329 175.510 -0.099 0.000 1.016 97 N CA -0.027 52.982 53.050 -0.068 0.000 0.747 97 N CB -0.720 37.742 38.487 -0.043 0.000 0.895 97 N HN 0.289 nan 8.380 nan 0.000 0.543 98 L N -0.151 120.978 121.223 -0.158 0.000 2.418 98 L HA 0.167 4.507 4.340 0.001 0.000 0.265 98 L C 1.135 177.902 176.870 -0.172 0.000 1.143 98 L CA -0.322 54.390 54.840 -0.212 0.000 0.809 98 L CB 0.482 42.304 42.059 -0.395 0.000 1.124 98 L HN 0.125 nan 8.230 nan 0.000 0.456 99 D N 2.765 123.076 120.400 -0.149 0.000 2.934 99 D HA 0.214 4.854 4.640 0.001 0.000 0.237 99 D C -0.403 175.835 176.300 -0.103 0.000 1.158 99 D CA 0.141 54.081 54.000 -0.100 0.000 0.971 99 D CB -0.493 40.264 40.800 -0.072 0.000 1.123 99 D HN 0.221 nan 8.370 nan 0.000 0.467 100 I N 1.469 121.966 120.570 -0.122 0.000 2.390 100 I HA 0.187 4.357 4.170 0.001 0.000 0.283 100 I C -0.188 175.929 176.117 -0.001 0.000 1.016 100 I CA -1.024 60.220 61.300 -0.094 0.000 1.151 100 I CB 1.409 39.275 38.000 -0.224 0.000 1.293 100 I HN -0.183 nan 8.210 nan 0.000 0.458 101 D N 5.120 125.534 120.400 0.023 0.000 2.350 101 D HA 0.321 4.962 4.640 0.001 0.000 0.249 101 D C 1.243 177.596 176.300 0.089 0.000 1.119 101 D CA 0.627 54.653 54.000 0.043 0.000 0.886 101 D CB 1.469 42.284 40.800 0.024 0.000 1.195 101 D HN 0.869 nan 8.370 nan 0.000 0.437 102 G N 1.579 110.431 108.800 0.087 0.000 2.205 102 G HA2 -0.307 3.653 3.960 0.001 0.000 0.261 102 G HA3 -0.307 3.653 3.960 0.001 0.000 0.261 102 G C 0.291 175.263 174.900 0.121 0.000 0.980 102 G CA -0.103 45.048 45.100 0.085 0.000 0.632 102 G HN 0.481 nan 8.290 nan 0.000 0.533 103 F N 1.965 121.922 119.950 0.012 0.000 2.506 103 F HA 0.445 4.973 4.527 0.001 0.000 0.371 103 F C 1.301 177.117 175.800 0.027 0.000 1.078 103 F CA 1.172 59.188 58.000 0.026 0.000 1.195 103 F CB 0.650 39.659 39.000 0.014 0.000 1.099 103 F HN 1.112 nan 8.300 nan 0.000 0.548 104 G N 4.305 112.927 108.800 -0.296 0.000 2.255 104 G HA2 -0.174 3.787 3.960 0.001 0.000 0.239 104 G HA3 -0.174 3.787 3.960 0.001 0.000 0.239 104 G C 0.765 175.633 174.900 -0.054 0.000 1.083 104 G CA 0.104 45.102 45.100 -0.170 0.000 0.826 104 G HN 1.263 nan 8.290 nan 0.000 0.493 105 A N -0.423 122.363 122.820 -0.056 0.000 1.908 105 A HA -0.044 4.277 4.320 0.001 0.000 0.218 105 A C 2.775 180.347 177.584 -0.018 0.000 1.181 105 A CA 2.669 54.693 52.037 -0.022 0.000 0.627 105 A CB -0.929 18.060 19.000 -0.020 0.000 0.818 105 A HN 2.075 nan 8.150 nan 0.000 0.445 106 C N -1.118 118.164 119.300 -0.030 0.000 2.576 106 C HA 0.383 4.843 4.460 0.001 0.000 0.267 106 C C 0.785 175.768 174.990 -0.011 0.000 1.364 106 C CA 0.351 59.358 59.018 -0.019 0.000 1.723 106 C CB -1.738 25.989 27.740 -0.022 0.000 1.778 106 C HN 0.652 nan 8.230 nan 0.000 0.572 107 E N 0.126 120.321 120.200 -0.009 0.000 2.476 107 E HA -0.167 4.183 4.350 0.001 0.000 0.251 107 E C 0.996 177.601 176.600 0.007 0.000 1.130 107 E CA 0.687 57.090 56.400 0.006 0.000 0.736 107 E CB -1.788 27.919 29.700 0.010 0.000 1.298 107 E HN 1.440 nan 8.360 nan 0.000 0.400 108 G N 0.120 108.918 108.800 -0.003 0.000 2.182 108 G HA2 -0.348 3.612 3.960 0.001 0.000 0.248 108 G HA3 -0.348 3.612 3.960 0.001 0.000 0.248 108 G C 0.432 175.334 174.900 0.003 0.000 1.042 108 G CA 0.771 45.874 45.100 0.004 0.000 0.775 108 G HN 0.668 nan 8.290 nan 0.000 0.501 109 T N -1.922 112.630 114.554 -0.004 0.000 3.214 109 T HA 0.546 4.896 4.350 0.001 0.000 0.264 109 T C 1.145 175.842 174.700 -0.006 0.000 1.012 109 T CA 0.295 62.393 62.100 -0.003 0.000 0.901 109 T CB 0.050 68.916 68.868 -0.002 0.000 1.070 109 T HN 1.272 nan 8.240 nan 0.000 0.561 110 L N -0.114 121.104 121.223 -0.009 0.000 3.660 110 L HA -0.258 4.082 4.340 0.001 0.000 0.440 110 L C 1.105 177.967 176.870 -0.013 0.000 1.262 110 L CA 0.502 55.335 54.840 -0.012 0.000 0.837 110 L CB -1.492 40.562 42.059 -0.008 0.000 1.689 110 L HN 0.619 nan 8.230 nan 0.000 0.890 111 A N -1.572 121.239 122.820 -0.016 0.000 2.600 111 A HA 0.437 4.758 4.320 0.001 0.000 0.252 111 A C 0.503 178.077 177.584 -0.017 0.000 1.200 111 A CA 0.421 52.450 52.037 -0.014 0.000 0.981 111 A CB 0.275 19.269 19.000 -0.010 0.000 1.207 111 A HN 0.646 nan 8.150 nan 0.000 0.577 112 C N -3.157 116.128 119.300 -0.026 0.000 3.119 112 C HA 0.858 5.319 4.460 0.001 0.000 0.359 112 C C 0.754 175.725 174.990 -0.032 0.000 1.486 112 C CA 0.079 59.080 59.018 -0.028 0.000 1.556 112 C CB 1.274 28.991 27.740 -0.038 0.000 2.063 112 C HN 0.111 nan 8.230 nan 0.000 0.454 113 S N -0.407 115.278 115.700 -0.026 0.000 2.754 113 S HA 0.109 4.580 4.470 0.001 0.000 0.247 113 S C 1.187 175.780 174.600 -0.012 0.000 1.031 113 S CA 0.501 58.689 58.200 -0.020 0.000 1.014 113 S CB -0.041 63.155 63.200 -0.006 0.000 0.918 113 S HN 1.015 nan 8.310 nan 0.000 0.519 114 T N -1.290 113.218 114.554 -0.077 0.000 3.067 114 T HA -0.050 4.300 4.350 0.001 0.000 0.257 114 T C 1.814 176.273 174.700 -0.401 0.000 1.105 114 T CA 0.738 62.766 62.100 -0.121 0.000 1.104 114 T CB -0.864 67.940 68.868 -0.108 0.000 0.925 114 T HN 0.611 nan 8.240 nan 0.000 0.498 115 C N 1.054 120.048 119.300 -0.511 0.000 2.573 115 C HA 0.321 4.781 4.460 0.001 0.000 0.273 115 C C 1.227 176.132 174.990 -0.142 0.000 1.346 115 C CA -1.514 56.965 59.018 -0.898 0.000 1.702 115 C CB -2.859 24.583 27.740 -0.497 0.000 1.751 115 C HN 0.675 nan 8.230 nan 0.000 0.583 116 H N 1.136 120.170 119.070 -0.059 0.000 3.125 116 H HA 0.343 4.899 4.556 0.001 0.000 0.310 116 H C -0.646 174.827 175.328 0.243 0.000 0.980 116 H CA 0.298 56.415 56.048 0.115 0.000 1.422 116 H CB 0.253 30.074 29.762 0.098 0.000 1.432 116 H HN 0.515 nan 8.280 nan 0.000 0.577 117 L N 6.000 127.437 121.223 0.357 0.000 2.393 117 L HA 0.419 4.759 4.340 0.001 0.000 0.260 117 L C -0.590 176.323 176.870 0.072 0.000 1.002 117 L CA -0.950 53.939 54.840 0.081 0.000 0.818 117 L CB 2.341 44.388 42.059 -0.021 0.000 1.369 117 L HN 0.592 nan 8.230 nan 0.000 0.412 118 I N 1.051 121.534 120.570 -0.146 0.000 2.377 118 I HA 0.406 4.576 4.170 0.001 0.000 0.293 118 I C -0.932 175.075 176.117 -0.183 0.000 0.987 118 I CA -0.260 61.026 61.300 -0.023 0.000 1.185 118 I CB 1.513 39.474 38.000 -0.065 0.000 1.341 118 I HN 0.284 nan 8.210 nan 0.000 0.455 119 F N 3.093 123.049 119.950 0.010 0.000 2.523 119 F HA 0.381 4.908 4.527 0.000 0.000 0.329 119 F C 0.684 176.469 175.800 -0.025 0.000 1.061 119 F CA -0.779 57.227 58.000 0.009 0.000 0.967 119 F CB 1.079 40.140 39.000 0.102 0.000 1.218 119 F HN 0.381 nan 8.300 nan 0.000 0.480 120 E N 1.152 121.428 120.200 0.127 0.000 2.398 120 E HA -0.051 4.300 4.350 0.001 0.000 0.263 120 E C 0.026 176.672 176.600 0.076 0.000 1.046 120 E CA -0.203 56.235 56.400 0.064 0.000 0.908 120 E CB 0.569 30.282 29.700 0.022 0.000 0.963 120 E HN 0.557 nan 8.360 nan 0.000 0.431 121 D N 1.906 122.363 120.400 0.094 0.000 2.230 121 D HA -0.258 4.382 4.640 0.001 0.000 0.189 121 D C 1.755 178.135 176.300 0.134 0.000 1.006 121 D CA 1.813 55.883 54.000 0.117 0.000 0.853 121 D CB -0.414 40.460 40.800 0.123 0.000 0.959 121 D HN 0.662 nan 8.370 nan 0.000 0.449 122 H N -0.073 119.056 119.070 0.099 0.000 2.524 122 H HA -0.008 4.548 4.556 0.001 0.000 0.282 122 H C 1.972 177.351 175.328 0.085 0.000 1.016 122 H CA 0.518 56.614 56.048 0.080 0.000 1.270 122 H CB -0.142 29.652 29.762 0.054 0.000 1.394 122 H HN 0.152 nan 8.280 nan 0.000 0.568 123 I N 0.734 120.998 120.570 -0.510 0.000 2.277 123 I HA -0.203 3.967 4.170 0.001 0.000 0.243 123 I C 2.482 178.548 176.117 -0.086 0.000 1.094 123 I CA 0.697 61.842 61.300 -0.258 0.000 1.393 123 I CB -1.409 36.492 38.000 -0.165 0.000 1.078 123 I HN 0.157 nan 8.210 nan 0.000 0.417 124 Y N 2.228 122.454 120.300 -0.123 0.000 2.128 124 Y HA -0.304 4.246 4.550 0.001 0.000 0.284 124 Y C 2.709 178.541 175.900 -0.114 0.000 1.154 124 Y CA 2.335 60.350 58.100 -0.141 0.000 1.149 124 Y CB -0.340 38.097 38.460 -0.038 0.000 0.976 124 Y HN 0.268 nan 8.280 nan 0.000 0.505 125 E N 0.290 120.517 120.200 0.045 0.000 2.187 125 E HA -0.285 4.066 4.350 0.001 0.000 0.199 125 E C 1.876 178.412 176.600 -0.107 0.000 1.004 125 E CA 2.019 58.409 56.400 -0.017 0.000 0.813 125 E CB -0.157 29.585 29.700 0.070 0.000 0.736 125 E HN 0.525 nan 8.360 nan 0.000 0.468 126 K N 0.278 120.610 120.400 -0.113 0.000 2.374 126 K HA 0.224 4.545 4.320 0.001 0.000 0.196 126 K C 0.798 177.309 176.600 -0.149 0.000 1.023 126 K CA 0.124 56.352 56.287 -0.099 0.000 1.103 126 K CB -0.290 32.181 32.500 -0.048 0.000 0.848 126 K HN 0.062 nan 8.250 nan 0.000 0.528 127 L N 1.933 123.008 121.223 -0.246 0.000 2.452 127 L HA 0.168 4.508 4.340 0.001 0.000 0.267 127 L C -0.364 176.375 176.870 -0.219 0.000 1.188 127 L CA -0.990 53.688 54.840 -0.270 0.000 0.821 127 L CB 0.623 42.424 42.059 -0.429 0.000 1.102 127 L HN 0.308 nan 8.230 nan 0.000 0.470 128 D N 1.375 121.675 120.400 -0.168 0.000 2.472 128 D HA 0.152 4.792 4.640 0.001 0.000 0.237 128 D C 0.264 176.478 176.300 -0.144 0.000 1.141 128 D CA 0.105 54.029 54.000 -0.125 0.000 0.875 128 D CB 0.823 41.568 40.800 -0.091 0.000 1.192 128 D HN 0.607 nan 8.370 nan 0.000 0.450 129 A N 2.721 125.472 122.820 -0.114 0.000 2.587 129 A HA -0.003 4.317 4.320 0.001 0.000 0.235 129 A C 0.589 178.115 177.584 -0.096 0.000 1.044 129 A CA -0.083 51.889 52.037 -0.107 0.000 0.754 129 A CB -0.079 18.877 19.000 -0.074 0.000 0.968 129 A HN 0.682 nan 8.150 nan 0.000 0.509 130 I N 2.929 123.441 120.570 -0.097 0.000 2.471 130 I HA 0.200 4.371 4.170 0.001 0.000 0.286 130 I C 1.198 177.286 176.117 -0.048 0.000 1.079 130 I CA 0.060 61.316 61.300 -0.074 0.000 1.398 130 I CB 0.707 38.668 38.000 -0.066 0.000 1.403 130 I HN 0.879 nan 8.210 nan 0.000 0.530 131 T N 2.274 116.804 114.554 -0.040 0.000 2.828 131 T HA 0.116 4.467 4.350 0.001 0.000 0.290 131 T C 0.911 175.597 174.700 -0.023 0.000 1.019 131 T CA -0.572 61.511 62.100 -0.029 0.000 1.031 131 T CB 1.033 69.887 68.868 -0.024 0.000 1.001 131 T HN 0.589 nan 8.240 nan 0.000 0.531 132 D N 0.380 120.769 120.400 -0.019 0.000 2.123 132 D HA -0.104 4.536 4.640 0.001 0.000 0.196 132 D C 1.950 178.242 176.300 -0.014 0.000 0.992 132 D CA 1.349 55.340 54.000 -0.015 0.000 0.833 132 D CB -0.123 40.669 40.800 -0.013 0.000 0.954 132 D HN 0.768 nan 8.370 nan 0.000 0.455 133 E N 0.505 120.697 120.200 -0.014 0.000 2.033 133 E HA -0.238 4.112 4.350 0.001 0.000 0.199 133 E C 2.028 178.620 176.600 -0.013 0.000 1.011 133 E CA 1.178 57.571 56.400 -0.012 0.000 0.815 133 E CB -0.074 29.619 29.700 -0.011 0.000 0.755 133 E HN 0.346 nan 8.360 nan 0.000 0.451 134 E N 0.502 120.692 120.200 -0.015 0.000 2.085 134 E HA -0.265 4.085 4.350 0.001 0.000 0.194 134 E C 1.925 178.515 176.600 -0.017 0.000 0.994 134 E CA 1.526 57.917 56.400 -0.015 0.000 0.801 134 E CB -0.092 29.598 29.700 -0.016 0.000 0.743 134 E HN 0.073 nan 8.360 nan 0.000 0.453 135 N N 0.515 119.205 118.700 -0.017 0.000 2.166 135 N HA -0.160 4.580 4.740 0.001 0.000 0.186 135 N C 1.349 176.849 175.510 -0.018 0.000 1.019 135 N CA 1.622 54.662 53.050 -0.016 0.000 0.856 135 N CB -0.054 38.424 38.487 -0.014 0.000 0.993 135 N HN 0.184 nan 8.380 nan 0.000 0.426 136 D N -0.381 120.010 120.400 -0.016 0.000 2.104 136 D HA -0.148 4.492 4.640 0.001 0.000 0.194 136 D C 1.744 178.034 176.300 -0.017 0.000 0.994 136 D CA 1.011 55.002 54.000 -0.014 0.000 0.830 136 D CB -0.103 40.690 40.800 -0.011 0.000 0.959 136 D HN 0.345 nan 8.370 nan 0.000 0.452 137 M N -0.194 119.394 119.600 -0.020 0.000 2.288 137 M HA -0.014 4.466 4.480 0.001 0.000 0.266 137 M C 2.158 178.435 176.300 -0.038 0.000 1.072 137 M CA 0.444 55.730 55.300 -0.024 0.000 1.132 137 M CB -0.778 31.809 32.600 -0.021 0.000 1.386 137 M HN 0.042 nan 8.290 nan 0.000 0.432 138 L N 1.069 122.266 121.223 -0.044 0.000 2.141 138 L HA -0.141 4.199 4.340 0.001 0.000 0.209 138 L C 1.698 178.517 176.870 -0.084 0.000 1.094 138 L CA 1.834 56.629 54.840 -0.076 0.000 0.763 138 L CB -0.804 41.224 42.059 -0.050 0.000 0.908 138 L HN 0.165 nan 8.230 nan 0.000 0.437 139 D N -0.414 119.956 120.400 -0.049 0.000 2.182 139 D HA -0.172 4.468 4.640 0.001 0.000 0.201 139 D C 2.036 178.312 176.300 -0.039 0.000 0.986 139 D CA 1.349 55.324 54.000 -0.040 0.000 0.847 139 D CB -0.057 40.730 40.800 -0.023 0.000 0.942 139 D HN 0.378 nan 8.370 nan 0.000 0.467 140 L N 0.075 121.279 121.223 -0.032 0.000 2.591 140 L HA 0.187 4.527 4.340 0.001 0.000 0.228 140 L C 0.910 177.778 176.870 -0.002 0.000 1.133 140 L CA -0.394 54.441 54.840 -0.009 0.000 0.880 140 L CB -0.148 41.911 42.059 -0.000 0.000 1.033 140 L HN -0.133 nan 8.230 nan 0.000 0.450 141 A N -0.182 122.599 122.820 -0.065 0.000 2.488 141 A HA 0.005 4.325 4.320 0.001 0.000 0.249 141 A C -0.614 176.983 177.584 0.021 0.000 1.083 141 A CA -0.030 51.954 52.037 -0.088 0.000 0.768 141 A CB -0.253 18.478 19.000 -0.449 0.000 1.017 141 A HN 0.245 nan 8.150 nan 0.000 0.496 142 Y N 2.136 122.464 120.300 0.048 0.000 2.377 142 Y HA 0.388 4.939 4.550 0.001 0.000 0.330 142 Y C 1.271 177.256 175.900 0.141 0.000 1.108 142 Y CA 0.766 58.911 58.100 0.076 0.000 1.308 142 Y CB 0.547 39.053 38.460 0.076 0.000 1.216 142 Y HN 1.468 nan 8.280 nan 0.000 0.518 143 G N 5.394 113.849 108.800 -0.575 0.000 2.225 143 G HA2 -0.303 3.657 3.960 0.001 0.000 0.264 143 G HA3 -0.303 3.657 3.960 0.001 0.000 0.264 143 G C -0.441 174.465 174.900 0.010 0.000 1.060 143 G CA 0.003 44.913 45.100 -0.318 0.000 0.833 143 G HN 0.837 nan 8.290 nan 0.000 0.498 144 L N 1.728 122.926 121.223 -0.042 0.000 2.525 144 L HA 0.582 4.922 4.340 0.001 0.000 0.278 144 L C 1.045 177.926 176.870 0.019 0.000 1.218 144 L CA 1.253 56.081 54.840 -0.021 0.000 0.878 144 L CB 0.562 42.566 42.059 -0.092 0.000 1.127 144 L HN 0.731 nan 8.230 nan 0.000 0.492 145 T N -0.094 114.504 114.554 0.073 0.000 2.907 145 T HA 0.436 4.786 4.350 0.001 0.000 0.290 145 T C 0.292 174.984 174.700 -0.012 0.000 1.066 145 T CA -0.116 61.999 62.100 0.024 0.000 1.012 145 T CB 1.293 70.181 68.868 0.033 0.000 1.184 145 T HN 0.634 nan 8.240 nan 0.000 0.522 146 D N -0.361 119.996 120.400 -0.071 0.000 2.338 146 D HA 0.036 4.676 4.640 0.001 0.000 0.239 146 D C 0.915 176.953 176.300 -0.437 0.000 1.095 146 D CA -0.105 53.810 54.000 -0.142 0.000 0.888 146 D CB 0.017 40.754 40.800 -0.104 0.000 0.899 146 D HN 0.401 nan 8.370 nan 0.000 0.525 147 R N -0.232 120.037 120.500 -0.385 0.000 2.590 147 R HA 0.237 4.578 4.340 0.001 0.000 0.410 147 R C -0.306 175.986 176.300 -0.012 0.000 1.010 147 R CA -0.305 55.403 56.100 -0.654 0.000 1.155 147 R CB 0.545 30.643 30.300 -0.337 0.000 1.455 147 R HN -0.011 nan 8.270 nan 0.000 0.567 148 S N 1.626 117.421 115.700 0.158 0.000 2.545 148 S HA 0.482 4.953 4.470 0.001 0.000 0.275 148 S C 0.215 175.060 174.600 0.407 0.000 1.299 148 S CA -0.317 58.116 58.200 0.388 0.000 1.048 148 S CB 1.409 64.825 63.200 0.359 0.000 0.938 148 S HN 0.057 nan 8.310 nan 0.000 0.496 149 R N 1.102 121.893 120.500 0.485 0.000 2.817 149 R HA 0.445 4.786 4.340 0.001 0.000 0.268 149 R C -1.251 175.258 176.300 0.347 0.000 1.027 149 R CA -0.833 55.445 56.100 0.297 0.000 0.928 149 R CB 0.812 31.158 30.300 0.077 0.000 1.228 149 R HN 0.523 nan 8.270 nan 0.000 0.469 150 L N 1.411 122.750 121.223 0.193 0.000 2.261 150 L HA 0.252 4.592 4.340 0.001 0.000 0.289 150 L C 1.625 178.617 176.870 0.204 0.000 1.059 150 L CA -0.114 54.824 54.840 0.164 0.000 0.816 150 L CB 1.275 43.371 42.059 0.062 0.000 1.191 150 L HN 0.914 nan 8.230 nan 0.000 0.431 151 G N 1.919 110.893 108.800 0.290 0.000 2.501 151 G HA2 -0.249 3.711 3.960 0.001 0.000 0.220 151 G HA3 -0.249 3.711 3.960 0.001 0.000 0.220 151 G C 1.370 176.429 174.900 0.265 0.000 1.114 151 G CA 0.910 46.237 45.100 0.378 0.000 0.757 151 G HN 0.855 nan 8.290 nan 0.000 0.559 152 C N -1.564 117.832 119.300 0.160 0.000 2.696 152 C HA 0.328 4.789 4.460 0.001 0.000 0.264 152 C C 1.987 177.025 174.990 0.080 0.000 1.288 152 C CA -0.121 58.965 59.018 0.113 0.000 1.717 152 C CB -0.005 27.767 27.740 0.053 0.000 1.893 152 C HN 0.299 nan 8.230 nan 0.000 0.577 153 Q N 0.754 120.598 119.800 0.073 0.000 2.384 153 Q HA 0.344 4.684 4.340 0.001 0.000 0.207 153 Q C 0.282 176.301 176.000 0.031 0.000 0.904 153 Q CA 0.429 56.255 55.803 0.037 0.000 0.933 153 Q CB 0.408 29.154 28.738 0.013 0.000 1.077 153 Q HN 0.577 nan 8.270 nan 0.000 0.522 154 I N 1.003 121.615 120.570 0.071 0.000 2.304 154 I HA 0.132 4.303 4.170 0.001 0.000 0.291 154 I C -0.028 176.138 176.117 0.081 0.000 1.018 154 I CA -0.963 60.367 61.300 0.050 0.000 1.260 154 I CB 0.503 38.554 38.000 0.086 0.000 1.390 154 I HN -0.068 nan 8.210 nan 0.000 0.475 155 C N 6.826 126.149 119.300 0.039 0.000 2.341 155 C HA 0.465 4.926 4.460 0.001 0.000 0.338 155 C C 0.750 175.765 174.990 0.041 0.000 1.257 155 C CA -0.828 58.216 59.018 0.045 0.000 1.883 155 C CB 0.960 28.714 27.740 0.024 0.000 2.334 155 C HN 0.551 nan 8.230 nan 0.000 0.524 156 L N 3.884 125.137 121.223 0.051 0.000 2.455 156 L HA 0.282 4.622 4.340 0.001 0.000 0.272 156 L C 0.947 177.833 176.870 0.026 0.000 1.174 156 L CA 0.586 55.452 54.840 0.043 0.000 0.869 156 L CB 0.323 42.408 42.059 0.044 0.000 1.130 156 L HN 0.853 nan 8.230 nan 0.000 0.474 157 T N -1.085 113.481 114.554 0.020 0.000 2.940 157 T HA 0.287 4.637 4.350 0.001 0.000 0.288 157 T C 0.725 175.435 174.700 0.017 0.000 1.033 157 T CA -1.008 61.100 62.100 0.014 0.000 1.033 157 T CB 2.142 71.013 68.868 0.006 0.000 1.079 157 T HN 0.460 nan 8.240 nan 0.000 0.496 158 K N 0.827 121.237 120.400 0.016 0.000 2.160 158 K HA -0.125 4.196 4.320 0.001 0.000 0.206 158 K C 2.311 178.926 176.600 0.025 0.000 1.047 158 K CA 1.832 58.129 56.287 0.017 0.000 0.930 158 K CB -0.448 32.060 32.500 0.015 0.000 0.720 158 K HN 0.745 nan 8.250 nan 0.000 0.450 159 S N -0.498 115.219 115.700 0.029 0.000 2.555 159 S HA -0.051 4.419 4.470 0.001 0.000 0.230 159 S C 1.613 176.250 174.600 0.061 0.000 0.978 159 S CA 0.576 58.804 58.200 0.046 0.000 0.934 159 S CB -0.145 63.084 63.200 0.048 0.000 0.766 159 S HN 0.242 nan 8.310 nan 0.000 0.533 160 M N 1.392 121.017 119.600 0.042 0.000 2.561 160 M HA 0.179 4.659 4.480 0.001 0.000 0.238 160 M C 0.216 176.534 176.300 0.030 0.000 1.131 160 M CA -0.008 55.316 55.300 0.040 0.000 1.046 160 M CB -0.359 32.260 32.600 0.031 0.000 1.532 160 M HN 0.180 nan 8.290 nan 0.000 0.497 161 D N 1.771 122.188 120.400 0.028 0.000 2.531 161 D HA -0.095 4.545 4.640 0.001 0.000 0.239 161 D C 0.452 176.766 176.300 0.023 0.000 1.144 161 D CA 1.138 55.144 54.000 0.010 0.000 0.869 161 D CB 0.303 41.113 40.800 0.016 0.000 1.160 161 D HN 0.185 nan 8.370 nan 0.000 0.484 162 N N 1.335 120.020 118.700 -0.025 0.000 2.800 162 N HA -0.209 4.531 4.740 0.001 0.000 0.250 162 N C -0.003 175.576 175.510 0.115 0.000 1.078 162 N CA 0.957 54.022 53.050 0.026 0.000 0.804 162 N CB -1.505 37.053 38.487 0.118 0.000 1.135 162 N HN 0.664 nan 8.380 nan 0.000 0.565 163 M N -0.925 118.702 119.600 0.044 0.000 2.226 163 M HA 0.312 4.792 4.480 0.001 0.000 0.324 163 M C 0.045 176.357 176.300 0.021 0.000 1.112 163 M CA 0.461 55.791 55.300 0.051 0.000 1.176 163 M CB 0.654 33.257 32.600 0.005 0.000 1.430 163 M HN -0.037 nan 8.290 nan 0.000 0.462 164 T N 2.607 117.161 114.554 0.001 0.000 2.792 164 T HA 0.616 4.966 4.350 0.001 0.000 0.280 164 T C -0.490 174.084 174.700 -0.209 0.000 0.990 164 T CA -0.824 61.240 62.100 -0.061 0.000 0.960 164 T CB 1.408 70.274 68.868 -0.003 0.000 0.939 164 T HN 0.681 nan 8.240 nan 0.000 0.439 165 V N 1.598 121.282 119.914 -0.384 0.000 2.715 165 V HA 0.783 4.903 4.120 0.001 0.000 0.310 165 V C -0.339 175.553 176.094 -0.337 0.000 1.054 165 V CA -1.369 60.622 62.300 -0.514 0.000 0.928 165 V CB 1.821 33.144 31.823 -0.833 0.000 1.007 165 V HN 0.847 nan 8.190 nan 0.000 0.437 166 R N 2.549 122.894 120.500 -0.258 0.000 2.460 166 R HA 0.732 5.072 4.340 0.001 0.000 0.303 166 R C -1.295 174.938 176.300 -0.112 0.000 0.968 166 R CA -0.616 55.402 56.100 -0.136 0.000 0.889 166 R CB 2.003 32.243 30.300 -0.100 0.000 1.123 166 R HN 0.768 nan 8.270 nan 0.000 0.455 167 V N 7.057 126.949 119.914 -0.036 0.000 2.408 167 V HA 0.282 4.403 4.120 0.001 0.000 0.267 167 V C -1.798 174.282 176.094 -0.024 0.000 1.047 167 V CA -1.409 60.892 62.300 0.003 0.000 0.937 167 V CB 0.666 32.509 31.823 0.034 0.000 0.999 167 V HN 0.811 nan 8.190 nan 0.000 0.472 168 P HA 0.265 nan 4.420 nan 0.000 0.279 168 P C -0.325 177.000 177.300 0.042 0.000 1.252 168 P CA -0.670 62.393 63.100 -0.062 0.000 0.811 168 P CB 0.813 32.387 31.700 -0.209 0.000 1.035 169 E N 0.127 120.377 120.200 0.084 0.000 2.404 169 E HA 0.231 4.582 4.350 0.001 0.000 0.261 169 E C -0.010 176.701 176.600 0.185 0.000 1.074 169 E CA -0.600 55.870 56.400 0.116 0.000 0.917 169 E CB 0.005 29.773 29.700 0.113 0.000 0.965 169 E HN 0.472 nan 8.360 nan 0.000 0.433 170 T N -0.693 113.918 114.554 0.095 0.000 2.881 170 T HA 0.091 4.441 4.350 0.001 0.000 0.278 170 T C 0.978 175.530 174.700 -0.246 0.000 0.982 170 T CA -0.395 61.723 62.100 0.029 0.000 0.989 170 T CB 1.525 70.394 68.868 0.000 0.000 1.058 170 T HN 0.428 nan 8.240 nan 0.000 0.529 171 V N 1.214 120.813 119.914 -0.525 0.000 2.407 171 V HA -0.049 4.072 4.120 0.001 0.000 0.248 171 V C 2.789 178.626 176.094 -0.429 0.000 1.055 171 V CA 2.510 64.239 62.300 -0.952 0.000 1.049 171 V CB -1.420 29.995 31.823 -0.681 0.000 0.662 171 V HN 1.065 nan 8.190 nan 0.000 0.455 172 A N -0.370 122.315 122.820 -0.226 0.000 1.902 172 A HA -0.230 4.091 4.320 0.001 0.000 0.217 172 A C 1.952 179.481 177.584 -0.091 0.000 1.181 172 A CA 1.920 53.884 52.037 -0.122 0.000 0.623 172 A CB -0.729 18.228 19.000 -0.072 0.000 0.818 172 A HN 0.626 nan 8.150 nan 0.000 0.443 173 D N 0.168 120.520 120.400 -0.079 0.000 2.144 173 D HA -0.070 4.570 4.640 0.001 0.000 0.199 173 D C 1.998 178.278 176.300 -0.033 0.000 0.984 173 D CA 1.573 55.552 54.000 -0.035 0.000 0.834 173 D CB -0.314 40.485 40.800 -0.003 0.000 0.955 173 D HN 0.470 nan 8.370 nan 0.000 0.465 174 A N 0.286 123.065 122.820 -0.069 0.000 2.132 174 A HA -0.012 4.308 4.320 0.001 0.000 0.213 174 A C 1.404 178.972 177.584 -0.027 0.000 1.154 174 A CA -0.078 51.948 52.037 -0.019 0.000 0.753 174 A CB -0.086 18.930 19.000 0.027 0.000 0.826 174 A HN 0.012 nan 8.150 nan 0.000 0.469 175 R N 0.424 120.885 120.500 -0.066 0.000 2.438 175 R HA 0.218 4.558 4.340 0.001 0.000 0.287 175 R C 0.295 176.582 176.300 -0.020 0.000 1.077 175 R CA 0.056 56.129 56.100 -0.045 0.000 1.034 175 R CB 0.326 30.587 30.300 -0.064 0.000 0.993 175 R HN 0.466 nan 8.270 nan 0.000 0.459 176 Q N 1.010 120.806 119.800 -0.008 0.000 2.322 176 Q HA 0.123 4.463 4.340 0.001 0.000 0.250 176 Q C -0.345 175.654 176.000 -0.002 0.000 0.853 176 Q CA 0.159 55.961 55.803 -0.002 0.000 0.951 176 Q CB 1.202 29.943 28.738 0.006 0.000 1.114 176 Q HN 0.733 nan 8.270 nan 0.000 0.523 177 S N -0.603 115.095 115.700 -0.003 0.000 2.565 177 S HA 0.522 4.993 4.470 0.001 0.000 0.269 177 S C -0.782 173.815 174.600 -0.005 0.000 1.153 177 S CA -0.865 57.333 58.200 -0.003 0.000 0.835 177 S CB 1.188 64.388 63.200 0.001 0.000 1.122 177 S HN 0.125 nan 8.310 nan 0.000 0.462 178 I N 1.859 122.426 120.570 -0.005 0.000 2.519 178 I HA 0.269 4.440 4.170 0.001 0.000 0.287 178 I C -0.121 175.996 176.117 0.000 0.000 1.047 178 I CA -0.167 61.131 61.300 -0.005 0.000 1.381 178 I CB 0.583 38.580 38.000 -0.005 0.000 1.417 178 I HN 0.624 nan 8.210 nan 0.000 0.540 179 D N 4.111 124.512 120.400 0.002 0.000 2.313 179 D HA 0.207 4.847 4.640 0.001 0.000 0.247 179 D C -0.503 175.801 176.300 0.006 0.000 1.094 179 D CA -0.229 53.774 54.000 0.006 0.000 0.925 179 D CB 1.487 42.293 40.800 0.009 0.000 1.188 179 D HN 0.008 nan 8.370 nan 0.000 0.430 180 V N 1.544 121.463 119.914 0.008 0.000 2.479 180 V HA 0.327 4.447 4.120 0.001 0.000 0.281 180 V C 1.088 177.188 176.094 0.010 0.000 1.031 180 V CA -0.165 62.140 62.300 0.009 0.000 1.038 180 V CB 0.814 32.643 31.823 0.010 0.000 0.981 180 V HN 0.578 nan 8.190 nan 0.000 0.478 181 G N 5.477 114.283 108.800 0.009 0.000 2.333 181 G HA2 0.567 4.527 3.960 0.001 0.000 0.290 181 G HA3 0.567 4.527 3.960 0.001 0.000 0.290 181 G C -0.328 174.580 174.900 0.012 0.000 1.150 181 G CA -0.610 44.495 45.100 0.010 0.000 0.895 181 G HN 0.821 nan 8.290 nan 0.000 0.444 182 K N 0.698 121.107 120.400 0.014 0.000 2.371 182 K HA 0.558 4.879 4.320 0.001 0.000 0.251 182 K C 0.694 177.303 176.600 0.016 0.000 0.934 182 K CA -0.705 55.592 56.287 0.017 0.000 0.798 182 K CB 1.914 34.426 32.500 0.020 0.000 1.204 182 K HN 0.326 nan 8.250 nan 0.000 0.427 183 T N -1.602 112.962 114.554 0.017 0.000 2.901 183 T HA -0.033 4.317 4.350 0.001 0.000 0.252 183 T C 0.951 175.663 174.700 0.020 0.000 1.035 183 T CA 0.732 62.842 62.100 0.016 0.000 1.142 183 T CB -0.250 68.627 68.868 0.015 0.000 0.869 183 T HN 0.670 nan 8.240 nan 0.000 0.442 184 S N -0.080 115.635 115.700 0.025 0.000 2.568 184 S HA 0.800 5.271 4.470 0.001 0.000 0.293 184 S C 1.196 175.819 174.600 0.037 0.000 1.089 184 S CA -0.485 57.733 58.200 0.030 0.000 0.945 184 S CB 1.812 65.034 63.200 0.035 0.000 1.077 184 S HN 0.366 nan 8.310 nan 0.000 0.485 185 A N 0.921 123.763 122.820 0.037 0.000 2.019 185 A HA 0.284 4.605 4.320 0.001 0.000 0.219 185 A C 1.273 178.897 177.584 0.066 0.000 1.164 185 A CA 1.504 53.566 52.037 0.043 0.000 0.644 185 A CB -1.555 17.465 19.000 0.032 0.000 0.805 185 A HN 1.291 nan 8.150 nan 0.000 0.449 186 E N 1.027 121.275 120.200 0.081 0.000 2.343 186 E HA 0.415 4.766 4.350 0.001 0.000 0.269 186 E C 0.008 176.703 176.600 0.158 0.000 1.047 186 E CA -0.694 55.790 56.400 0.140 0.000 0.874 186 E CB -0.034 29.756 29.700 0.149 0.000 1.033 186 E HN 0.510 nan 8.360 nan 0.000 0.409 187 N N 0.316 119.154 118.700 0.230 0.000 2.146 187 N HA -0.076 4.665 4.740 0.001 0.000 0.215 187 N C 1.281 176.856 175.510 0.108 0.000 1.313 187 N CA 0.101 53.241 53.050 0.150 0.000 0.877 187 N CB 0.286 38.839 38.487 0.109 0.000 1.076 187 N HN 0.592 nan 8.380 nan 0.000 0.437 188 L N -0.239 121.016 121.223 0.054 0.000 2.131 188 L HA -0.113 4.228 4.340 0.001 0.000 0.206 188 L C 2.104 178.985 176.870 0.018 0.000 1.087 188 L CA 0.764 55.626 54.840 0.036 0.000 0.767 188 L CB -0.386 41.686 42.059 0.022 0.000 0.917 188 L HN 0.550 nan 8.230 nan 0.000 0.441 189 Y N 0.669 120.863 120.300 -0.176 0.000 2.114 189 Y HA -0.294 4.256 4.550 0.001 0.000 0.282 189 Y C 1.917 177.685 175.900 -0.221 0.000 1.165 189 Y CA 1.686 59.614 58.100 -0.287 0.000 1.148 189 Y CB -0.283 37.858 38.460 -0.532 0.000 0.972 189 Y HN 0.027 nan 8.280 nan 0.000 0.504 190 F N 1.317 121.336 119.950 0.116 0.000 2.795 190 F HA 0.128 4.655 4.527 0.001 0.000 0.303 190 F C 1.078 176.860 175.800 -0.030 0.000 1.186 190 F CA 0.705 58.717 58.000 0.020 0.000 1.415 190 F CB -1.336 37.724 39.000 0.099 0.000 1.106 190 F HN 0.158 nan 8.300 nan 0.000 0.558 191 Q N 0.000 119.848 119.800 0.081 0.000 2.315 191 Q HA 0.000 4.340 4.340 0.001 0.000 0.214 191 Q CA 0.000 55.821 55.803 0.029 0.000 1.022 191 Q CB 0.000 28.732 28.738 -0.010 0.000 1.108 191 Q HN 0.000 nan 8.270 nan 0.000 0.481