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_C 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 0.000 176.306 176.300 0.010 0.000 2.045 65 D CA 0.000 54.005 54.000 0.009 0.000 0.868 65 D CB 0.000 40.806 40.800 0.009 0.000 0.688 66 K N 1.048 121.453 120.400 0.009 0.000 2.339 66 K HA 0.881 5.201 4.320 -0.000 0.000 0.264 66 K C 0.110 176.712 176.600 0.004 0.000 0.986 66 K CA -0.397 55.895 56.287 0.008 0.000 0.866 66 K CB 0.704 33.208 32.500 0.007 0.000 1.103 66 K HN 1.398 nan 8.250 nan 0.000 0.441 67 I N -1.629 118.943 120.570 0.005 0.000 2.676 67 I HA 0.689 4.859 4.170 -0.000 0.000 0.309 67 I C 0.010 176.114 176.117 -0.022 0.000 0.990 67 I CA -0.522 60.776 61.300 -0.004 0.000 1.168 67 I CB 2.571 40.573 38.000 0.003 0.000 1.343 67 I HN 0.348 nan 8.210 nan 0.000 0.482 68 T N 4.243 118.766 114.554 -0.051 0.000 2.837 68 T HA 0.615 4.965 4.350 -0.000 0.000 0.285 68 T C -0.426 174.164 174.700 -0.183 0.000 0.984 68 T CA -0.334 61.693 62.100 -0.122 0.000 1.049 68 T CB 1.343 70.121 68.868 -0.150 0.000 0.947 68 T HN 0.449 nan 8.240 nan 0.000 0.472 69 V N 4.326 124.105 119.914 -0.225 0.000 2.760 69 V HA 0.403 4.523 4.120 -0.000 0.000 0.309 69 V C -0.754 175.156 176.094 -0.306 0.000 1.077 69 V CA -1.072 61.077 62.300 -0.251 0.000 0.910 69 V CB 1.996 33.712 31.823 -0.179 0.000 1.008 69 V HN 0.842 nan 8.190 nan 0.000 0.424 70 H N 3.538 122.539 119.070 -0.115 0.000 2.476 70 H HA 0.525 5.081 4.556 -0.000 0.000 0.328 70 H C -1.296 173.915 175.328 -0.196 0.000 1.073 70 H CA -0.326 55.691 56.048 -0.051 0.000 1.229 70 H CB 1.501 31.238 29.762 -0.043 0.000 1.432 70 H HN 0.495 nan 8.280 nan 0.000 0.477 71 F N 2.706 122.666 119.950 0.018 0.000 2.444 71 F HA 0.333 4.860 4.527 0.000 0.000 0.342 71 F C 0.666 176.434 175.800 -0.054 0.000 1.121 71 F CA -0.697 57.265 58.000 -0.064 0.000 0.997 71 F CB 1.304 40.227 39.000 -0.128 0.000 1.130 71 F HN 0.298 nan 8.300 nan 0.000 0.454 72 I N 3.780 124.394 120.570 0.073 0.000 2.301 72 I HA 0.129 4.299 4.170 -0.000 0.000 0.292 72 I C 0.270 176.399 176.117 0.020 0.000 1.046 72 I CA -0.406 60.911 61.300 0.029 0.000 1.282 72 I CB 0.286 38.276 38.000 -0.016 0.000 1.409 72 I HN 0.561 nan 8.210 nan 0.000 0.484 73 N N 5.104 123.811 118.700 0.013 0.000 2.354 73 N HA 0.147 4.887 4.740 -0.000 0.000 0.246 73 N C 1.196 176.699 175.510 -0.011 0.000 1.285 73 N CA -0.021 53.023 53.050 -0.011 0.000 0.925 73 N CB 0.874 39.346 38.487 -0.024 0.000 1.174 73 N HN 0.381 nan 8.380 nan 0.000 0.478 74 R N 0.116 120.609 120.500 -0.012 0.000 2.139 74 R HA -0.129 4.211 4.340 -0.000 0.000 0.243 74 R C 0.538 176.837 176.300 -0.002 0.000 1.145 74 R CA 1.310 57.410 56.100 -0.001 0.000 0.976 74 R CB -0.106 30.198 30.300 0.008 0.000 0.866 74 R HN 0.588 nan 8.270 nan 0.000 0.449 75 D N -0.963 119.433 120.400 -0.007 0.000 2.264 75 D HA -0.052 4.588 4.640 -0.000 0.000 0.208 75 D C 1.296 177.592 176.300 -0.006 0.000 0.966 75 D CA 1.553 55.549 54.000 -0.006 0.000 0.864 75 D CB 0.144 40.938 40.800 -0.009 0.000 0.933 75 D HN 0.519 nan 8.370 nan 0.000 0.499 76 G N 1.243 110.039 108.800 -0.007 0.000 2.168 76 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.197 76 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.197 76 G C 0.080 174.975 174.900 -0.008 0.000 0.997 76 G CA 0.128 45.223 45.100 -0.008 0.000 0.658 76 G HN 0.416 nan 8.290 nan 0.000 0.513 77 E N 0.896 121.092 120.200 -0.005 0.000 2.191 77 E HA 0.610 4.960 4.350 -0.000 0.000 0.278 77 E C -0.331 176.275 176.600 0.009 0.000 0.972 77 E CA -0.433 55.965 56.400 -0.002 0.000 0.804 77 E CB 0.932 30.629 29.700 -0.005 0.000 1.110 77 E HN 0.005 nan 8.360 nan 0.000 0.394 78 T N 4.994 119.556 114.554 0.014 0.000 2.749 78 T HA 0.281 4.631 4.350 -0.000 0.000 0.295 78 T C -0.141 174.601 174.700 0.070 0.000 0.936 78 T CA -0.301 61.825 62.100 0.042 0.000 1.060 78 T CB 0.116 68.994 68.868 0.018 0.000 0.904 78 T HN 0.358 nan 8.240 nan 0.000 0.500 79 L N 3.716 125.004 121.223 0.107 0.000 2.282 79 L HA 0.451 4.791 4.340 -0.000 0.000 0.288 79 L C 0.489 177.471 176.870 0.186 0.000 1.033 79 L CA -0.681 54.218 54.840 0.098 0.000 0.807 79 L CB 1.354 43.426 42.059 0.023 0.000 1.209 79 L HN 0.548 nan 8.230 nan 0.000 0.423 80 T N 1.201 115.843 114.554 0.148 0.000 2.797 80 T HA 0.544 4.894 4.350 -0.000 0.000 0.279 80 T C -0.129 174.597 174.700 0.043 0.000 0.991 80 T CA -0.356 61.817 62.100 0.123 0.000 0.979 80 T CB 1.959 70.928 68.868 0.168 0.000 0.943 80 T HN 0.646 nan 8.240 nan 0.000 0.444 81 T N 2.099 116.664 114.554 0.019 0.000 2.681 81 T HA 0.626 4.976 4.350 -0.000 0.000 0.296 81 T C -1.680 173.020 174.700 -0.001 0.000 1.157 81 T CA -0.762 61.348 62.100 0.016 0.000 1.025 81 T CB 1.398 70.283 68.868 0.028 0.000 1.441 81 T HN 0.484 nan 8.240 nan 0.000 0.504 82 K N 0.152 120.558 120.400 0.010 0.000 2.443 82 K HA 0.653 4.973 4.320 -0.000 0.000 0.252 82 K C -0.654 175.961 176.600 0.025 0.000 0.933 82 K CA -0.821 55.470 56.287 0.007 0.000 0.792 82 K CB 2.098 34.596 32.500 -0.002 0.000 1.185 82 K HN 0.711 nan 8.250 nan 0.000 0.425 83 G N 1.956 110.776 108.800 0.033 0.000 2.498 83 G HA2 0.439 4.399 3.960 -0.000 0.000 0.312 83 G HA3 0.439 4.399 3.960 -0.000 0.000 0.312 83 G C -1.052 173.866 174.900 0.031 0.000 1.230 83 G CA -0.760 44.366 45.100 0.042 0.000 0.968 83 G HN 0.391 nan 8.290 nan 0.000 0.481 84 K N 0.005 120.424 120.400 0.030 0.000 2.154 84 K HA 0.427 4.747 4.320 -0.000 0.000 0.264 84 K C 0.134 176.751 176.600 0.028 0.000 1.008 84 K CA -0.597 55.705 56.287 0.024 0.000 0.937 84 K CB 1.765 34.278 32.500 0.022 0.000 1.002 84 K HN 0.183 nan 8.250 nan 0.000 0.469 85 V N 1.791 121.719 119.914 0.022 0.000 2.740 85 V HA 0.129 4.249 4.120 -0.000 0.000 0.303 85 V C 1.452 177.560 176.094 0.024 0.000 1.054 85 V CA 1.740 64.054 62.300 0.022 0.000 1.106 85 V CB 0.525 32.358 31.823 0.016 0.000 0.957 85 V HN 1.108 nan 8.190 nan 0.000 0.486 86 G N 3.386 112.202 108.800 0.026 0.000 2.258 86 G HA2 -0.192 3.768 3.960 -0.000 0.000 0.233 86 G HA3 -0.192 3.768 3.960 -0.000 0.000 0.233 86 G C 0.043 174.963 174.900 0.034 0.000 1.006 86 G CA 0.066 45.181 45.100 0.025 0.000 0.620 86 G HN 0.659 nan 8.290 nan 0.000 0.511 87 D N 1.709 122.134 120.400 0.042 0.000 2.414 87 D HA 0.470 5.110 4.640 -0.000 0.000 0.242 87 D C 1.255 177.599 176.300 0.073 0.000 1.129 87 D CA 0.857 54.890 54.000 0.055 0.000 0.885 87 D CB 1.351 42.186 40.800 0.059 0.000 1.198 87 D HN 0.633 nan 8.370 nan 0.000 0.437 88 S N 1.223 116.973 115.700 0.084 0.000 2.624 88 S HA 0.182 4.652 4.470 -0.000 0.000 0.263 88 S C 1.435 176.133 174.600 0.162 0.000 1.287 88 S CA -0.706 57.562 58.200 0.113 0.000 0.990 88 S CB 0.762 64.025 63.200 0.105 0.000 0.950 88 S HN 0.442 nan 8.310 nan 0.000 0.561 89 L N 0.447 121.803 121.223 0.222 0.000 2.217 89 L HA 0.005 4.344 4.340 -0.000 0.000 0.211 89 L C 2.351 179.427 176.870 0.345 0.000 1.107 89 L CA 0.476 55.501 54.840 0.308 0.000 0.783 89 L CB -0.556 41.726 42.059 0.371 0.000 0.919 89 L HN 0.706 nan 8.230 nan 0.000 0.442 90 L N -0.115 121.296 121.223 0.314 0.000 2.017 90 L HA -0.238 4.102 4.340 -0.000 0.000 0.208 90 L C 2.025 179.012 176.870 0.196 0.000 1.073 90 L CA 1.918 56.945 54.840 0.313 0.000 0.745 90 L CB -0.706 41.457 42.059 0.173 0.000 0.894 90 L HN 0.194 nan 8.230 nan 0.000 0.432 91 D N -0.591 119.894 120.400 0.141 0.000 2.116 91 D HA -0.203 4.437 4.640 -0.000 0.000 0.193 91 D C 2.322 178.668 176.300 0.078 0.000 0.998 91 D CA 1.887 55.943 54.000 0.093 0.000 0.836 91 D CB -0.452 40.395 40.800 0.078 0.000 0.951 91 D HN 0.290 nan 8.370 nan 0.000 0.449 92 V N 0.640 120.615 119.914 0.101 0.000 2.233 92 V HA -0.245 3.875 4.120 -0.000 0.000 0.247 92 V C 2.727 178.808 176.094 -0.022 0.000 1.050 92 V CA 1.286 63.630 62.300 0.074 0.000 1.010 92 V CB -0.658 31.268 31.823 0.171 0.000 0.637 92 V HN 0.055 nan 8.190 nan 0.000 0.444 93 V N -0.292 119.578 119.914 -0.073 0.000 2.250 93 V HA -0.284 3.836 4.120 -0.000 0.000 0.250 93 V C 2.384 178.406 176.094 -0.120 0.000 1.060 93 V CA 2.330 64.474 62.300 -0.261 0.000 1.030 93 V CB -0.563 31.095 31.823 -0.274 0.000 0.643 93 V HN 0.404 nan 8.190 nan 0.000 0.445 94 V N -0.523 119.388 119.914 -0.004 0.000 2.270 94 V HA -0.228 3.892 4.120 -0.000 0.000 0.245 94 V C 2.396 178.486 176.094 -0.008 0.000 1.043 94 V CA 2.060 64.367 62.300 0.013 0.000 1.014 94 V CB -0.636 31.217 31.823 0.050 0.000 0.645 94 V HN 0.600 nan 8.190 nan 0.000 0.447 95 E N 0.408 120.608 120.200 -0.001 0.000 2.153 95 E HA -0.200 4.150 4.350 -0.000 0.000 0.194 95 E C 1.312 177.901 176.600 -0.019 0.000 0.988 95 E CA 1.511 57.909 56.400 -0.003 0.000 0.811 95 E CB -0.213 29.492 29.700 0.009 0.000 0.746 95 E HN 0.698 nan 8.360 nan 0.000 0.466 96 N N 0.550 119.226 118.700 -0.040 0.000 2.276 96 N HA 0.048 4.788 4.740 -0.000 0.000 0.212 96 N C -0.846 174.620 175.510 -0.075 0.000 1.127 96 N CA -0.161 52.857 53.050 -0.053 0.000 0.834 96 N CB 0.401 38.854 38.487 -0.058 0.000 1.014 96 N HN 0.028 nan 8.380 nan 0.000 0.491 97 N N 0.767 119.425 118.700 -0.071 0.000 2.714 97 N HA -0.175 4.565 4.740 -0.000 0.000 0.252 97 N C -1.191 174.259 175.510 -0.101 0.000 1.014 97 N CA 0.478 53.487 53.050 -0.069 0.000 0.735 97 N CB -1.023 37.437 38.487 -0.045 0.000 0.924 97 N HN 0.368 nan 8.380 nan 0.000 0.540 98 L N -0.456 120.669 121.223 -0.164 0.000 2.360 98 L HA 0.181 4.521 4.340 -0.000 0.000 0.276 98 L C 0.776 177.540 176.870 -0.178 0.000 1.121 98 L CA -0.289 54.422 54.840 -0.214 0.000 0.845 98 L CB 0.423 42.245 42.059 -0.396 0.000 1.143 98 L HN 0.122 nan 8.230 nan 0.000 0.452 99 D N 4.924 125.247 120.400 -0.130 0.000 2.367 99 D HA 0.326 4.966 4.640 -0.000 0.000 0.255 99 D C -0.520 175.714 176.300 -0.110 0.000 1.300 99 D CA 0.254 54.198 54.000 -0.093 0.000 0.959 99 D CB 0.079 40.843 40.800 -0.060 0.000 1.064 99 D HN 0.269 nan 8.370 nan 0.000 0.509 100 I N 2.963 123.466 120.570 -0.111 0.000 2.517 100 I HA 0.113 4.283 4.170 -0.000 0.000 0.280 100 I C -0.380 175.737 176.117 0.001 0.000 1.061 100 I CA -0.962 60.278 61.300 -0.101 0.000 1.091 100 I CB 1.631 39.471 38.000 -0.266 0.000 1.205 100 I HN -0.008 nan 8.210 nan 0.000 0.459 101 D N 4.864 125.275 120.400 0.019 0.000 2.455 101 D HA 0.306 4.946 4.640 -0.000 0.000 0.241 101 D C 1.292 177.643 176.300 0.085 0.000 1.138 101 D CA 1.321 55.345 54.000 0.040 0.000 0.877 101 D CB 1.058 41.871 40.800 0.023 0.000 1.187 101 D HN 0.866 nan 8.370 nan 0.000 0.451 102 G N 2.063 110.910 108.800 0.079 0.000 2.245 102 G HA2 -0.331 3.629 3.960 -0.000 0.000 0.264 102 G HA3 -0.331 3.629 3.960 -0.000 0.000 0.264 102 G C 0.438 175.408 174.900 0.116 0.000 0.985 102 G CA -0.031 45.117 45.100 0.079 0.000 0.625 102 G HN 0.511 nan 8.290 nan 0.000 0.536 103 F N 2.139 122.090 119.950 0.001 0.000 2.538 103 F HA 0.410 4.937 4.527 -0.000 0.000 0.382 103 F C 1.347 177.156 175.800 0.015 0.000 1.069 103 F CA 1.413 59.420 58.000 0.012 0.000 1.138 103 F CB 0.136 39.132 39.000 -0.007 0.000 1.068 103 F HN 1.155 nan 8.300 nan 0.000 0.556 104 G N 4.240 112.867 108.800 -0.288 0.000 2.270 104 G HA2 -0.137 3.823 3.960 -0.000 0.000 0.224 104 G HA3 -0.137 3.823 3.960 -0.000 0.000 0.224 104 G C 0.814 175.671 174.900 -0.071 0.000 1.079 104 G CA 0.034 45.009 45.100 -0.209 0.000 0.807 104 G HN 1.257 nan 8.290 nan 0.000 0.492 105 A N -0.302 122.482 122.820 -0.060 0.000 1.903 105 A HA -0.126 4.194 4.320 -0.000 0.000 0.219 105 A C 2.801 180.371 177.584 -0.024 0.000 1.191 105 A CA 2.830 54.851 52.037 -0.027 0.000 0.638 105 A CB -1.081 17.905 19.000 -0.023 0.000 0.823 105 A HN 2.089 nan 8.150 nan 0.000 0.451 106 C N -1.374 117.906 119.300 -0.034 0.000 2.546 106 C HA 0.405 4.865 4.460 -0.000 0.000 0.275 106 C C 0.795 175.775 174.990 -0.017 0.000 1.393 106 C CA 0.332 59.336 59.018 -0.023 0.000 1.703 106 C CB -1.813 25.913 27.740 -0.024 0.000 1.710 106 C HN 0.665 nan 8.230 nan 0.000 0.581 107 E N 0.035 120.225 120.200 -0.018 0.000 2.791 107 E HA -0.163 4.187 4.350 -0.000 0.000 0.271 107 E C 0.931 177.529 176.600 -0.002 0.000 1.044 107 E CA 0.730 57.128 56.400 -0.004 0.000 0.814 107 E CB -1.906 27.796 29.700 0.003 0.000 1.400 107 E HN 1.497 nan 8.360 nan 0.000 0.423 108 G N 0.176 108.968 108.800 -0.014 0.000 2.248 108 G HA2 -0.305 3.655 3.960 -0.000 0.000 0.252 108 G HA3 -0.305 3.655 3.960 -0.000 0.000 0.252 108 G C 0.334 175.232 174.900 -0.003 0.000 1.085 108 G CA 0.552 45.648 45.100 -0.006 0.000 0.845 108 G HN 0.628 nan 8.290 nan 0.000 0.494 109 T N -1.893 112.656 114.554 -0.009 0.000 3.266 109 T HA 0.555 4.905 4.350 -0.000 0.000 0.278 109 T C 0.969 175.664 174.700 -0.008 0.000 1.010 109 T CA 0.178 62.275 62.100 -0.006 0.000 0.909 109 T CB 0.160 69.025 68.868 -0.005 0.000 1.122 109 T HN 1.308 nan 8.240 nan 0.000 0.536 110 L N 0.664 121.880 121.223 -0.011 0.000 3.887 110 L HA -0.244 4.096 4.340 -0.000 0.000 0.546 110 L C 0.738 177.600 176.870 -0.013 0.000 1.196 110 L CA 0.588 55.421 54.840 -0.012 0.000 0.777 110 L CB -1.275 40.779 42.059 -0.008 0.000 1.346 110 L HN 0.684 nan 8.230 nan 0.000 0.810 111 A N 0.226 123.035 122.820 -0.018 0.000 2.502 111 A HA 0.482 4.802 4.320 -0.000 0.000 0.253 111 A C 0.072 177.645 177.584 -0.019 0.000 0.938 111 A CA 0.285 52.313 52.037 -0.015 0.000 1.086 111 A CB -0.004 18.989 19.000 -0.012 0.000 1.176 111 A HN 0.771 nan 8.150 nan 0.000 0.499 112 C N -3.066 116.218 119.300 -0.026 0.000 3.335 112 C HA 0.877 5.337 4.460 -0.000 0.000 0.356 112 C C 0.676 175.647 174.990 -0.032 0.000 1.570 112 C CA 0.218 59.219 59.018 -0.028 0.000 1.271 112 C CB 1.271 28.988 27.740 -0.039 0.000 1.873 112 C HN 0.238 nan 8.230 nan 0.000 0.439 113 S N -0.433 115.251 115.700 -0.026 0.000 2.730 113 S HA 0.091 4.561 4.470 -0.000 0.000 0.244 113 S C 1.321 175.914 174.600 -0.012 0.000 1.022 113 S CA 0.586 58.773 58.200 -0.022 0.000 1.014 113 S CB 0.101 63.293 63.200 -0.013 0.000 0.963 113 S HN 1.060 nan 8.310 nan 0.000 0.540 114 T N -0.732 113.785 114.554 -0.061 0.000 3.035 114 T HA -0.094 4.256 4.350 -0.000 0.000 0.268 114 T C 1.730 176.259 174.700 -0.285 0.000 1.109 114 T CA 1.007 63.055 62.100 -0.086 0.000 1.119 114 T CB -0.949 67.864 68.868 -0.091 0.000 0.900 114 T HN 0.619 nan 8.240 nan 0.000 0.503 115 C N 0.977 120.031 119.300 -0.411 0.000 2.559 115 C HA 0.385 4.845 4.460 -0.000 0.000 0.300 115 C C 1.094 176.017 174.990 -0.112 0.000 1.288 115 C CA -1.683 56.847 59.018 -0.814 0.000 1.699 115 C CB -2.828 24.564 27.740 -0.580 0.000 1.819 115 C HN 0.667 nan 8.230 nan 0.000 0.600 116 H N 1.036 120.087 119.070 -0.032 0.000 3.064 116 H HA 0.394 4.950 4.556 -0.000 0.000 0.329 116 H C -0.656 174.802 175.328 0.217 0.000 1.020 116 H CA 0.290 56.405 56.048 0.112 0.000 1.402 116 H CB 0.310 30.132 29.762 0.099 0.000 1.379 116 H HN 0.526 nan 8.280 nan 0.000 0.594 117 L N 5.632 127.059 121.223 0.340 0.000 2.415 117 L HA 0.398 4.738 4.340 -0.000 0.000 0.256 117 L C -0.698 176.124 176.870 -0.080 0.000 1.010 117 L CA -0.987 53.854 54.840 0.001 0.000 0.826 117 L CB 2.384 44.377 42.059 -0.109 0.000 1.405 117 L HN 0.605 nan 8.230 nan 0.000 0.410 118 I N 1.006 121.412 120.570 -0.274 0.000 2.377 118 I HA 0.400 4.570 4.170 -0.000 0.000 0.293 118 I C -0.940 174.985 176.117 -0.320 0.000 0.987 118 I CA -0.305 60.903 61.300 -0.153 0.000 1.185 118 I CB 1.359 39.285 38.000 -0.122 0.000 1.341 118 I HN 0.278 nan 8.210 nan 0.000 0.455 119 F N 2.872 122.818 119.950 -0.005 0.000 2.541 119 F HA 0.387 4.914 4.527 0.000 0.000 0.331 119 F C 0.694 176.462 175.800 -0.053 0.000 1.057 119 F CA -0.826 57.166 58.000 -0.012 0.000 0.975 119 F CB 1.009 40.057 39.000 0.080 0.000 1.246 119 F HN 0.394 nan 8.300 nan 0.000 0.484 120 E N 1.066 121.327 120.200 0.102 0.000 2.373 120 E HA -0.019 4.331 4.350 -0.000 0.000 0.267 120 E C 0.079 176.674 176.600 -0.008 0.000 1.032 120 E CA -0.269 56.127 56.400 -0.007 0.000 0.889 120 E CB 0.598 30.233 29.700 -0.108 0.000 0.984 120 E HN 0.528 nan 8.360 nan 0.000 0.425 121 D N 2.170 122.601 120.400 0.052 0.000 2.204 121 D HA -0.263 4.377 4.640 -0.000 0.000 0.189 121 D C 1.773 178.158 176.300 0.141 0.000 1.006 121 D CA 1.830 55.894 54.000 0.106 0.000 0.855 121 D CB -0.366 40.515 40.800 0.135 0.000 0.946 121 D HN 0.659 nan 8.370 nan 0.000 0.448 122 H N 0.094 119.224 119.070 0.100 0.000 2.389 122 H HA -0.030 4.526 4.556 -0.000 0.000 0.299 122 H C 2.195 177.571 175.328 0.079 0.000 1.081 122 H CA 0.569 56.664 56.048 0.078 0.000 1.345 122 H CB -0.429 29.364 29.762 0.051 0.000 1.393 122 H HN 0.132 nan 8.280 nan 0.000 0.520 123 I N 1.001 121.371 120.570 -0.334 0.000 2.315 123 I HA -0.231 3.939 4.170 -0.000 0.000 0.248 123 I C 2.557 178.634 176.117 -0.067 0.000 1.117 123 I CA 0.840 62.045 61.300 -0.158 0.000 1.404 123 I CB -1.361 36.552 38.000 -0.145 0.000 1.071 123 I HN 0.165 nan 8.210 nan 0.000 0.419 124 Y N 2.160 122.386 120.300 -0.124 0.000 2.128 124 Y HA -0.286 4.264 4.550 -0.000 0.000 0.284 124 Y C 2.715 178.546 175.900 -0.115 0.000 1.154 124 Y CA 2.304 60.321 58.100 -0.138 0.000 1.149 124 Y CB -0.351 38.090 38.460 -0.032 0.000 0.976 124 Y HN 0.260 nan 8.280 nan 0.000 0.505 125 E N 0.069 120.264 120.200 -0.008 0.000 2.118 125 E HA -0.195 4.155 4.350 -0.000 0.000 0.195 125 E C 0.998 177.507 176.600 -0.152 0.000 0.992 125 E CA 1.326 57.681 56.400 -0.076 0.000 0.804 125 E CB -0.012 29.725 29.700 0.062 0.000 0.741 125 E HN 0.349 nan 8.360 nan 0.000 0.458 126 K N 0.461 120.788 120.400 -0.121 0.000 2.493 126 K HA 0.199 4.519 4.320 -0.000 0.000 0.207 126 K C 0.180 176.687 176.600 -0.155 0.000 1.033 126 K CA -0.073 56.149 56.287 -0.108 0.000 1.161 126 K CB 0.382 32.854 32.500 -0.047 0.000 0.873 126 K HN 0.194 nan 8.250 nan 0.000 0.491 127 L N 1.282 122.353 121.223 -0.253 0.000 2.466 127 L HA 0.081 4.421 4.340 -0.000 0.000 0.257 127 L C 0.336 177.082 176.870 -0.207 0.000 1.189 127 L CA -0.459 54.223 54.840 -0.263 0.000 0.813 127 L CB 0.320 42.134 42.059 -0.408 0.000 1.118 127 L HN 0.040 nan 8.230 nan 0.000 0.471 128 D N 1.319 121.622 120.400 -0.161 0.000 2.533 128 D HA 0.153 4.793 4.640 -0.000 0.000 0.236 128 D C 0.166 176.388 176.300 -0.129 0.000 1.137 128 D CA 0.229 54.159 54.000 -0.117 0.000 0.867 128 D CB 0.754 41.503 40.800 -0.084 0.000 1.170 128 D HN 0.578 nan 8.370 nan 0.000 0.474 129 A N 3.275 126.032 122.820 -0.105 0.000 2.567 129 A HA 0.030 4.350 4.320 -0.000 0.000 0.240 129 A C 0.664 178.196 177.584 -0.087 0.000 1.053 129 A CA -0.206 51.771 52.037 -0.101 0.000 0.755 129 A CB -0.075 18.882 19.000 -0.071 0.000 0.978 129 A HN 0.708 nan 8.150 nan 0.000 0.507 130 I N 2.829 123.345 120.570 -0.089 0.000 2.648 130 I HA 0.125 4.295 4.170 -0.000 0.000 0.284 130 I C 1.265 177.358 176.117 -0.041 0.000 1.153 130 I CA 0.345 61.608 61.300 -0.063 0.000 1.426 130 I CB 0.760 38.729 38.000 -0.051 0.000 1.381 130 I HN 0.887 nan 8.210 nan 0.000 0.571 131 T N 1.868 116.402 114.554 -0.032 0.000 2.847 131 T HA 0.193 4.543 4.350 -0.000 0.000 0.279 131 T C 0.738 175.427 174.700 -0.018 0.000 0.984 131 T CA -0.657 61.429 62.100 -0.023 0.000 0.988 131 T CB 1.200 70.056 68.868 -0.020 0.000 1.040 131 T HN 0.558 nan 8.240 nan 0.000 0.528 132 D N -0.206 120.186 120.400 -0.015 0.000 2.144 132 D HA -0.054 4.586 4.640 -0.000 0.000 0.200 132 D C 1.924 178.218 176.300 -0.010 0.000 0.978 132 D CA 1.051 55.044 54.000 -0.011 0.000 0.833 132 D CB -0.131 40.663 40.800 -0.010 0.000 0.961 132 D HN 0.786 nan 8.370 nan 0.000 0.470 133 E N 0.445 120.639 120.200 -0.010 0.000 2.051 133 E HA -0.205 4.145 4.350 -0.000 0.000 0.192 133 E C 1.913 178.507 176.600 -0.010 0.000 0.991 133 E CA 0.859 57.254 56.400 -0.009 0.000 0.799 133 E CB 0.086 29.781 29.700 -0.008 0.000 0.748 133 E HN 0.314 nan 8.360 nan 0.000 0.449 134 E N 0.367 120.561 120.200 -0.010 0.000 2.051 134 E HA -0.243 4.107 4.350 -0.000 0.000 0.192 134 E C 1.962 178.556 176.600 -0.010 0.000 0.991 134 E CA 1.391 57.786 56.400 -0.009 0.000 0.799 134 E CB -0.077 29.618 29.700 -0.009 0.000 0.748 134 E HN 0.078 nan 8.360 nan 0.000 0.449 135 N N 0.699 119.393 118.700 -0.011 0.000 2.120 135 N HA -0.170 4.570 4.740 -0.000 0.000 0.188 135 N C 1.320 176.822 175.510 -0.012 0.000 1.024 135 N CA 1.788 54.832 53.050 -0.010 0.000 0.852 135 N CB -0.156 38.325 38.487 -0.009 0.000 1.003 135 N HN 0.148 nan 8.380 nan 0.000 0.424 136 D N -0.550 119.844 120.400 -0.011 0.000 2.133 136 D HA -0.165 4.475 4.640 -0.000 0.000 0.195 136 D C 1.700 177.991 176.300 -0.015 0.000 0.997 136 D CA 1.082 55.076 54.000 -0.011 0.000 0.840 136 D CB -0.092 40.703 40.800 -0.009 0.000 0.947 136 D HN 0.393 nan 8.370 nan 0.000 0.452 137 M N -0.594 118.996 119.600 -0.017 0.000 2.394 137 M HA 0.058 4.538 4.480 -0.000 0.000 0.266 137 M C 2.009 178.287 176.300 -0.036 0.000 1.098 137 M CA 0.308 55.595 55.300 -0.022 0.000 1.149 137 M CB -0.554 32.035 32.600 -0.019 0.000 1.369 137 M HN 0.056 nan 8.290 nan 0.000 0.450 138 L N 1.472 122.672 121.223 -0.039 0.000 2.083 138 L HA -0.162 4.178 4.340 -0.000 0.000 0.209 138 L C 1.611 178.431 176.870 -0.083 0.000 1.083 138 L CA 1.976 56.774 54.840 -0.070 0.000 0.752 138 L CB -0.880 41.156 42.059 -0.038 0.000 0.899 138 L HN 0.157 nan 8.230 nan 0.000 0.433 139 D N -0.529 119.843 120.400 -0.046 0.000 2.221 139 D HA -0.154 4.486 4.640 -0.000 0.000 0.204 139 D C 1.931 178.209 176.300 -0.036 0.000 0.982 139 D CA 1.163 55.140 54.000 -0.038 0.000 0.857 139 D CB -0.053 40.735 40.800 -0.020 0.000 0.934 139 D HN 0.383 nan 8.370 nan 0.000 0.475 140 L N -0.183 121.020 121.223 -0.033 0.000 2.611 140 L HA 0.258 4.598 4.340 -0.000 0.000 0.229 140 L C 0.751 177.616 176.870 -0.007 0.000 1.137 140 L CA -0.438 54.395 54.840 -0.011 0.000 0.901 140 L CB 0.041 42.098 42.059 -0.002 0.000 1.098 140 L HN -0.120 nan 8.230 nan 0.000 0.456 141 A N -0.384 122.395 122.820 -0.068 0.000 2.401 141 A HA 0.132 4.452 4.320 -0.000 0.000 0.259 141 A C -0.862 176.731 177.584 0.015 0.000 1.103 141 A CA -0.110 51.874 52.037 -0.089 0.000 0.789 141 A CB -0.033 18.694 19.000 -0.455 0.000 1.035 141 A HN 0.240 nan 8.150 nan 0.000 0.491 142 Y N 1.899 122.229 120.300 0.050 0.000 2.359 142 Y HA 0.412 4.962 4.550 0.000 0.000 0.334 142 Y C 1.195 177.183 175.900 0.146 0.000 1.058 142 Y CA 0.646 58.793 58.100 0.079 0.000 1.244 142 Y CB 0.589 39.094 38.460 0.074 0.000 1.187 142 Y HN 1.450 nan 8.280 nan 0.000 0.510 143 G N 5.611 114.087 108.800 -0.541 0.000 2.272 143 G HA2 -0.304 3.656 3.960 -0.000 0.000 0.280 143 G HA3 -0.304 3.656 3.960 -0.000 0.000 0.280 143 G C -0.447 174.466 174.900 0.023 0.000 1.067 143 G CA 0.000 44.928 45.100 -0.288 0.000 0.902 143 G HN 0.830 nan 8.290 nan 0.000 0.500 144 L N 1.562 122.766 121.223 -0.032 0.000 2.559 144 L HA 0.553 4.893 4.340 -0.000 0.000 0.282 144 L C 1.159 178.049 176.870 0.033 0.000 1.232 144 L CA 1.305 56.139 54.840 -0.011 0.000 0.885 144 L CB 0.504 42.518 42.059 -0.074 0.000 1.131 144 L HN 0.762 nan 8.230 nan 0.000 0.498 145 T N -0.072 114.537 114.554 0.091 0.000 2.910 145 T HA 0.466 4.816 4.350 -0.000 0.000 0.287 145 T C 0.253 174.950 174.700 -0.005 0.000 1.050 145 T CA -0.070 62.049 62.100 0.032 0.000 1.011 145 T CB 1.255 70.140 68.868 0.028 0.000 1.195 145 T HN 0.631 nan 8.240 nan 0.000 0.540 146 D N -0.680 119.682 120.400 -0.064 0.000 2.325 146 D HA 0.107 4.747 4.640 -0.000 0.000 0.234 146 D C 0.824 176.892 176.300 -0.388 0.000 1.122 146 D CA -0.294 53.636 54.000 -0.118 0.000 0.850 146 D CB 0.043 40.796 40.800 -0.078 0.000 0.921 146 D HN 0.379 nan 8.370 nan 0.000 0.513 147 R N -0.191 120.094 120.500 -0.357 0.000 2.592 147 R HA 0.246 4.586 4.340 -0.000 0.000 0.439 147 R C -0.452 175.837 176.300 -0.020 0.000 0.995 147 R CA -0.299 55.431 56.100 -0.618 0.000 1.141 147 R CB 0.586 30.683 30.300 -0.338 0.000 1.495 147 R HN -0.021 nan 8.270 nan 0.000 0.579 148 S N 1.380 117.175 115.700 0.160 0.000 2.541 148 S HA 0.599 5.069 4.470 -0.000 0.000 0.283 148 S C 0.119 174.981 174.600 0.436 0.000 1.196 148 S CA -0.542 57.893 58.200 0.392 0.000 1.062 148 S CB 1.784 65.217 63.200 0.388 0.000 1.009 148 S HN 0.056 nan 8.310 nan 0.000 0.502 149 R N 0.872 121.697 120.500 0.541 0.000 2.781 149 R HA 0.435 4.775 4.340 -0.000 0.000 0.269 149 R C -1.362 175.166 176.300 0.380 0.000 1.025 149 R CA -0.839 55.478 56.100 0.361 0.000 0.914 149 R CB 0.724 31.138 30.300 0.190 0.000 1.236 149 R HN 0.525 nan 8.270 nan 0.000 0.465 150 L N 1.488 122.841 121.223 0.217 0.000 2.283 150 L HA 0.239 4.579 4.340 -0.000 0.000 0.287 150 L C 1.684 178.685 176.870 0.218 0.000 1.073 150 L CA -0.105 54.837 54.840 0.170 0.000 0.822 150 L CB 1.110 43.207 42.059 0.064 0.000 1.186 150 L HN 0.925 nan 8.230 nan 0.000 0.436 151 G N 2.062 111.037 108.800 0.292 0.000 2.516 151 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.221 151 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.221 151 G C 1.405 176.457 174.900 0.253 0.000 1.107 151 G CA 1.031 46.355 45.100 0.373 0.000 0.747 151 G HN 0.867 nan 8.290 nan 0.000 0.567 152 C N -1.579 117.806 119.300 0.143 0.000 2.618 152 C HA 0.328 4.788 4.460 -0.000 0.000 0.264 152 C C 1.913 176.948 174.990 0.075 0.000 1.334 152 C CA -0.016 59.060 59.018 0.097 0.000 1.731 152 C CB -0.027 27.730 27.740 0.030 0.000 1.852 152 C HN 0.313 nan 8.230 nan 0.000 0.566 153 Q N 0.619 120.463 119.800 0.074 0.000 2.247 153 Q HA 0.388 4.728 4.340 -0.000 0.000 0.211 153 Q C 0.187 176.208 176.000 0.036 0.000 0.861 153 Q CA 0.305 56.133 55.803 0.041 0.000 0.949 153 Q CB 0.617 29.368 28.738 0.021 0.000 1.115 153 Q HN 0.593 nan 8.270 nan 0.000 0.507 154 I N 1.257 121.873 120.570 0.077 0.000 2.307 154 I HA 0.178 4.348 4.170 -0.000 0.000 0.289 154 I C -0.042 176.123 176.117 0.080 0.000 1.021 154 I CA -0.698 60.631 61.300 0.048 0.000 1.224 154 I CB 0.604 38.640 38.000 0.060 0.000 1.376 154 I HN -0.060 nan 8.210 nan 0.000 0.470 155 C N 6.620 125.943 119.300 0.038 0.000 2.365 155 C HA 0.458 4.918 4.460 -0.000 0.000 0.351 155 C C 0.799 175.813 174.990 0.040 0.000 1.240 155 C CA -0.818 58.228 59.018 0.047 0.000 2.062 155 C CB 1.094 28.851 27.740 0.028 0.000 2.387 155 C HN 0.541 nan 8.230 nan 0.000 0.537 156 L N 3.558 124.813 121.223 0.053 0.000 2.462 156 L HA 0.288 4.628 4.340 -0.000 0.000 0.272 156 L C 0.945 177.830 176.870 0.026 0.000 1.166 156 L CA 0.570 55.436 54.840 0.044 0.000 0.880 156 L CB 0.257 42.346 42.059 0.050 0.000 1.142 156 L HN 0.879 nan 8.230 nan 0.000 0.473 157 T N -1.033 113.532 114.554 0.020 0.000 2.950 157 T HA 0.330 4.680 4.350 -0.000 0.000 0.288 157 T C 0.821 175.531 174.700 0.016 0.000 1.035 157 T CA -1.034 61.074 62.100 0.013 0.000 1.028 157 T CB 1.880 70.751 68.868 0.005 0.000 1.109 157 T HN 0.494 nan 8.240 nan 0.000 0.514 158 K N 0.705 121.114 120.400 0.014 0.000 2.152 158 K HA -0.117 4.203 4.320 -0.000 0.000 0.206 158 K C 2.441 179.053 176.600 0.020 0.000 1.048 158 K CA 1.690 57.987 56.287 0.015 0.000 0.933 158 K CB -0.313 32.195 32.500 0.013 0.000 0.721 158 K HN 0.760 nan 8.250 nan 0.000 0.447 159 S N 0.434 116.147 115.700 0.022 0.000 2.515 159 S HA -0.046 4.424 4.470 -0.000 0.000 0.231 159 S C 1.744 176.369 174.600 0.042 0.000 0.987 159 S CA 0.702 58.921 58.200 0.031 0.000 0.936 159 S CB -0.168 63.049 63.200 0.029 0.000 0.766 159 S HN 0.209 nan 8.310 nan 0.000 0.528 160 M N 1.278 120.897 119.600 0.033 0.000 2.556 160 M HA 0.172 4.652 4.480 -0.000 0.000 0.245 160 M C 0.219 176.537 176.300 0.030 0.000 1.128 160 M CA -0.010 55.312 55.300 0.036 0.000 1.069 160 M CB -0.338 32.281 32.600 0.031 0.000 1.469 160 M HN 0.148 nan 8.290 nan 0.000 0.494 161 D N 2.170 122.585 120.400 0.026 0.000 2.586 161 D HA -0.130 4.510 4.640 -0.000 0.000 0.234 161 D C 0.415 176.732 176.300 0.029 0.000 1.132 161 D CA 1.171 55.181 54.000 0.016 0.000 0.860 161 D CB 0.247 41.058 40.800 0.019 0.000 1.159 161 D HN 0.255 nan 8.370 nan 0.000 0.490 162 N N 1.011 119.713 118.700 0.003 0.000 2.850 162 N HA -0.206 4.534 4.740 -0.000 0.000 0.249 162 N C 0.255 175.844 175.510 0.131 0.000 1.060 162 N CA 0.971 54.054 53.050 0.056 0.000 0.825 162 N CB -1.625 36.922 38.487 0.100 0.000 1.132 162 N HN 0.653 nan 8.380 nan 0.000 0.564 163 M N -0.856 118.784 119.600 0.066 0.000 2.163 163 M HA 0.397 4.877 4.480 -0.000 0.000 0.305 163 M C 0.045 176.373 176.300 0.046 0.000 1.166 163 M CA 0.404 55.743 55.300 0.064 0.000 1.132 163 M CB 0.814 33.427 32.600 0.021 0.000 1.413 163 M HN -0.060 nan 8.290 nan 0.000 0.478 164 T N 1.899 116.455 114.554 0.002 0.000 2.861 164 T HA 0.653 5.003 4.350 -0.000 0.000 0.287 164 T C -0.659 173.934 174.700 -0.180 0.000 1.003 164 T CA -0.752 61.316 62.100 -0.052 0.000 0.977 164 T CB 1.673 70.531 68.868 -0.016 0.000 0.996 164 T HN 0.677 nan 8.240 nan 0.000 0.448 165 V N 1.333 121.045 119.914 -0.338 0.000 2.960 165 V HA 0.802 4.922 4.120 -0.000 0.000 0.315 165 V C -0.463 175.448 176.094 -0.305 0.000 1.087 165 V CA -1.413 60.618 62.300 -0.449 0.000 0.982 165 V CB 2.001 33.384 31.823 -0.734 0.000 1.039 165 V HN 0.844 nan 8.190 nan 0.000 0.437 166 R N 1.504 121.849 120.500 -0.260 0.000 2.589 166 R HA 0.772 5.112 4.340 -0.000 0.000 0.293 166 R C -1.480 174.745 176.300 -0.125 0.000 0.963 166 R CA -0.610 55.403 56.100 -0.145 0.000 0.905 166 R CB 2.137 32.371 30.300 -0.110 0.000 1.144 166 R HN 0.749 nan 8.270 nan 0.000 0.459 167 V N 6.405 126.287 119.914 -0.054 0.000 2.385 167 V HA 0.335 4.455 4.120 -0.000 0.000 0.269 167 V C -1.889 174.177 176.094 -0.047 0.000 1.043 167 V CA -1.584 60.700 62.300 -0.026 0.000 0.906 167 V CB 0.803 32.624 31.823 -0.003 0.000 0.995 167 V HN 0.809 nan 8.190 nan 0.000 0.467 168 P HA 0.272 nan 4.420 nan 0.000 0.278 168 P C -0.335 176.979 177.300 0.024 0.000 1.258 168 P CA -0.670 62.382 63.100 -0.080 0.000 0.811 168 P CB 0.752 32.315 31.700 -0.229 0.000 1.063 169 E N -0.005 120.235 120.200 0.067 0.000 2.398 169 E HA 0.222 4.572 4.350 -0.000 0.000 0.263 169 E C 0.031 176.733 176.600 0.169 0.000 1.046 169 E CA -0.612 55.850 56.400 0.103 0.000 0.908 169 E CB -0.098 29.666 29.700 0.106 0.000 0.963 169 E HN 0.479 nan 8.360 nan 0.000 0.431 170 T N -0.590 114.019 114.554 0.092 0.000 2.847 170 T HA 0.074 4.424 4.350 -0.000 0.000 0.279 170 T C 0.960 175.532 174.700 -0.214 0.000 0.984 170 T CA -0.414 61.706 62.100 0.034 0.000 0.988 170 T CB 1.536 70.405 68.868 0.003 0.000 1.040 170 T HN 0.424 nan 8.240 nan 0.000 0.528 171 V N 1.363 120.993 119.914 -0.473 0.000 2.407 171 V HA -0.041 4.079 4.120 -0.000 0.000 0.248 171 V C 2.823 178.660 176.094 -0.427 0.000 1.055 171 V CA 2.462 64.208 62.300 -0.924 0.000 1.049 171 V CB -1.413 29.995 31.823 -0.693 0.000 0.662 171 V HN 1.074 nan 8.190 nan 0.000 0.455 172 A N -0.432 122.254 122.820 -0.222 0.000 1.902 172 A HA -0.239 4.081 4.320 -0.000 0.000 0.217 172 A C 1.956 179.482 177.584 -0.097 0.000 1.181 172 A CA 1.983 53.946 52.037 -0.125 0.000 0.623 172 A CB -0.705 18.251 19.000 -0.073 0.000 0.818 172 A HN 0.624 nan 8.150 nan 0.000 0.443 173 D N 0.223 120.572 120.400 -0.085 0.000 2.097 173 D HA -0.089 4.551 4.640 -0.000 0.000 0.195 173 D C 2.173 178.450 176.300 -0.039 0.000 0.989 173 D CA 1.640 55.615 54.000 -0.041 0.000 0.827 173 D CB -0.498 40.297 40.800 -0.009 0.000 0.966 173 D HN 0.438 nan 8.370 nan 0.000 0.456 174 A N 0.652 123.427 122.820 -0.075 0.000 2.067 174 A HA -0.128 4.192 4.320 -0.000 0.000 0.219 174 A C 1.501 179.066 177.584 -0.032 0.000 1.158 174 A CA 0.351 52.375 52.037 -0.021 0.000 0.661 174 A CB -0.335 18.675 19.000 0.017 0.000 0.801 174 A HN 0.072 nan 8.150 nan 0.000 0.452 175 R N -0.100 120.356 120.500 -0.073 0.000 2.438 175 R HA 0.255 4.595 4.340 -0.000 0.000 0.287 175 R C 0.487 176.773 176.300 -0.024 0.000 1.077 175 R CA 0.063 56.132 56.100 -0.052 0.000 1.034 175 R CB 0.359 30.616 30.300 -0.071 0.000 0.993 175 R HN 0.499 nan 8.270 nan 0.000 0.459 176 Q N 0.740 120.533 119.800 -0.011 0.000 2.511 176 Q HA 0.100 4.440 4.340 -0.000 0.000 0.236 176 Q C -0.195 175.802 176.000 -0.006 0.000 0.893 176 Q CA 0.410 56.210 55.803 -0.005 0.000 0.947 176 Q CB 0.918 29.658 28.738 0.004 0.000 1.110 176 Q HN 0.742 nan 8.270 nan 0.000 0.591 177 S N -0.930 114.767 115.700 -0.005 0.000 2.618 177 S HA 0.564 5.034 4.470 -0.000 0.000 0.277 177 S C -0.753 173.842 174.600 -0.007 0.000 1.138 177 S CA -0.893 57.303 58.200 -0.006 0.000 0.844 177 S CB 1.273 64.472 63.200 -0.002 0.000 1.127 177 S HN 0.120 nan 8.310 nan 0.000 0.474 178 I N 2.211 122.777 120.570 -0.007 0.000 2.519 178 I HA 0.275 4.445 4.170 -0.000 0.000 0.287 178 I C -0.082 176.034 176.117 -0.002 0.000 1.047 178 I CA -0.273 61.023 61.300 -0.007 0.000 1.381 178 I CB 0.620 38.616 38.000 -0.007 0.000 1.417 178 I HN 0.614 nan 8.210 nan 0.000 0.540 179 D N 4.619 125.019 120.400 -0.000 0.000 2.344 179 D HA 0.158 4.798 4.640 -0.000 0.000 0.244 179 D C -0.279 176.023 176.300 0.003 0.000 1.134 179 D CA -0.315 53.687 54.000 0.003 0.000 0.930 179 D CB 1.169 41.972 40.800 0.006 0.000 1.175 179 D HN 0.035 nan 8.370 nan 0.000 0.437 180 V N 1.068 120.985 119.914 0.004 0.000 2.540 180 V HA 0.238 4.357 4.120 -0.000 0.000 0.297 180 V C 1.166 177.263 176.094 0.006 0.000 1.024 180 V CA 0.068 62.371 62.300 0.004 0.000 1.105 180 V CB 0.497 32.323 31.823 0.005 0.000 0.938 180 V HN 0.566 nan 8.190 nan 0.000 0.482 181 G N 4.844 113.646 108.800 0.005 0.000 2.353 181 G HA2 0.545 4.505 3.960 -0.000 0.000 0.284 181 G HA3 0.545 4.505 3.960 -0.000 0.000 0.284 181 G C -0.470 174.434 174.900 0.007 0.000 1.172 181 G CA -0.565 44.538 45.100 0.006 0.000 0.854 181 G HN 0.718 nan 8.290 nan 0.000 0.485 182 K N 2.212 122.617 120.400 0.009 0.000 2.471 182 K HA 0.316 4.636 4.320 -0.000 0.000 0.252 182 K C 0.757 177.363 176.600 0.010 0.000 0.938 182 K CA -0.683 55.609 56.287 0.010 0.000 0.796 182 K CB 2.062 34.569 32.500 0.012 0.000 1.161 182 K HN 0.401 nan 8.250 nan 0.000 0.425 183 T N -0.009 114.551 114.554 0.010 0.000 2.777 183 T HA -0.093 4.257 4.350 -0.000 0.000 0.266 183 T C 0.718 175.425 174.700 0.012 0.000 1.040 183 T CA 1.084 63.190 62.100 0.010 0.000 1.141 183 T CB -0.014 68.859 68.868 0.009 0.000 0.868 183 T HN 0.756 nan 8.240 nan 0.000 0.444 184 S N -0.831 114.877 115.700 0.014 0.000 2.611 184 S HA 0.768 5.238 4.470 -0.000 0.000 0.268 184 S C -1.327 173.286 174.600 0.020 0.000 1.156 184 S CA -0.886 57.325 58.200 0.017 0.000 0.817 184 S CB 1.735 64.946 63.200 0.018 0.000 1.122 184 S HN 0.390 nan 8.310 nan 0.000 0.466 185 A N 0.322 123.157 122.820 0.025 0.000 2.350 185 A HA 0.930 5.250 4.320 -0.000 0.000 0.318 185 A C -0.539 177.070 177.584 0.041 0.000 1.132 185 A CA -0.722 51.334 52.037 0.031 0.000 0.811 185 A CB 1.135 20.154 19.000 0.033 0.000 1.313 185 A HN 0.866 nan 8.150 nan 0.000 0.454 186 E N 0.082 120.310 120.200 0.047 0.000 2.429 186 E HA 0.419 4.769 4.350 -0.000 0.000 0.276 186 E C -1.535 175.114 176.600 0.081 0.000 0.953 186 E CA -0.950 55.488 56.400 0.064 0.000 0.787 186 E CB 2.024 31.755 29.700 0.052 0.000 1.307 186 E HN 0.595 nan 8.360 nan 0.000 0.458 187 N N 1.844 120.616 118.700 0.121 0.000 2.726 187 N HA 0.174 4.914 4.740 -0.000 0.000 0.253 187 N C -0.038 175.551 175.510 0.131 0.000 1.530 187 N CA 0.103 53.238 53.050 0.142 0.000 0.772 187 N CB 0.820 39.469 38.487 0.270 0.000 1.220 187 N HN 0.351 nan 8.380 nan 0.000 0.508 188 L N 0.334 121.597 121.223 0.066 0.000 2.711 188 L HA -0.010 4.330 4.340 -0.000 0.000 0.242 188 L C 1.835 178.694 176.870 -0.018 0.000 1.153 188 L CA 0.407 55.272 54.840 0.042 0.000 0.898 188 L CB -0.627 41.450 42.059 0.030 0.000 1.044 188 L HN 0.479 nan 8.230 nan 0.000 0.437 189 Y N 0.677 120.821 120.300 -0.259 0.000 2.298 189 Y HA -0.237 4.313 4.550 -0.000 0.000 0.287 189 Y C 1.217 176.800 175.900 -0.529 0.000 1.164 189 Y CA 1.296 59.111 58.100 -0.476 0.000 1.229 189 Y CB 0.105 38.116 38.460 -0.748 0.000 0.977 189 Y HN 0.109 nan 8.280 nan 0.000 0.538 190 F N 0.831 120.764 119.950 -0.028 0.000 2.925 190 F HA 0.290 4.817 4.527 0.000 0.000 0.302 190 F C 0.682 176.450 175.800 -0.053 0.000 1.189 190 F CA -0.632 57.320 58.000 -0.081 0.000 1.346 190 F CB -0.629 38.368 39.000 -0.004 0.000 0.954 190 F HN -0.005 nan 8.300 nan 0.000 0.506 191 Q N 0.000 119.828 119.800 0.046 0.000 2.315 191 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 191 Q CA 0.000 55.825 55.803 0.037 0.000 1.022 191 Q CB 0.000 28.745 28.738 0.011 0.000 1.108 191 Q HN 0.000 nan 8.270 nan 0.000 0.481