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_D 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 0.008 0.000 2.045 65 D CA 0.000 54.004 54.000 0.007 0.000 0.868 65 D CB 0.000 40.804 40.800 0.007 0.000 0.688 66 K N -0.228 120.176 120.400 0.007 0.000 2.156 66 K HA 0.886 5.206 4.320 -0.000 0.000 0.254 66 K C 0.140 176.741 176.600 0.002 0.000 0.950 66 K CA -0.017 56.274 56.287 0.006 0.000 0.849 66 K CB 0.921 33.425 32.500 0.006 0.000 1.100 66 K HN 1.649 nan 8.250 nan 0.000 0.434 67 I N -1.933 118.637 120.570 0.000 0.000 2.607 67 I HA 0.665 4.835 4.170 -0.000 0.000 0.305 67 I C -0.063 176.035 176.117 -0.032 0.000 0.995 67 I CA -0.507 60.787 61.300 -0.011 0.000 1.148 67 I CB 2.599 40.596 38.000 -0.005 0.000 1.323 67 I HN 0.416 nan 8.210 nan 0.000 0.461 68 T N 4.435 118.951 114.554 -0.064 0.000 2.806 68 T HA 0.558 4.908 4.350 -0.000 0.000 0.290 68 T C -0.299 174.266 174.700 -0.224 0.000 0.966 68 T CA -0.368 61.649 62.100 -0.138 0.000 1.060 68 T CB 1.311 70.082 68.868 -0.162 0.000 0.927 68 T HN 0.430 nan 8.240 nan 0.000 0.485 69 V N 4.688 124.460 119.914 -0.237 0.000 2.588 69 V HA 0.342 4.461 4.120 -0.000 0.000 0.304 69 V C -0.517 175.393 176.094 -0.307 0.000 1.042 69 V CA -1.034 61.096 62.300 -0.283 0.000 0.877 69 V CB 1.608 33.320 31.823 -0.185 0.000 0.996 69 V HN 0.847 nan 8.190 nan 0.000 0.425 70 H N 4.226 123.228 119.070 -0.112 0.000 2.489 70 H HA 0.493 5.049 4.556 -0.000 0.000 0.322 70 H C -1.053 174.155 175.328 -0.200 0.000 1.091 70 H CA -0.318 55.699 56.048 -0.051 0.000 1.291 70 H CB 1.223 30.958 29.762 -0.046 0.000 1.436 70 H HN 0.468 nan 8.280 nan 0.000 0.480 71 F N 2.423 122.381 119.950 0.013 0.000 2.436 71 F HA 0.347 4.874 4.527 -0.000 0.000 0.340 71 F C 0.669 176.438 175.800 -0.052 0.000 1.113 71 F CA -0.702 57.258 58.000 -0.067 0.000 1.022 71 F CB 1.399 40.326 39.000 -0.122 0.000 1.128 71 F HN 0.282 nan 8.300 nan 0.000 0.466 72 I N 3.642 124.257 120.570 0.075 0.000 2.304 72 I HA 0.165 4.334 4.170 -0.000 0.000 0.291 72 I C 0.146 176.284 176.117 0.035 0.000 1.018 72 I CA -0.510 60.812 61.300 0.036 0.000 1.260 72 I CB 0.571 38.565 38.000 -0.010 0.000 1.390 72 I HN 0.565 nan 8.210 nan 0.000 0.475 73 N N 4.810 123.526 118.700 0.026 0.000 2.381 73 N HA 0.187 4.926 4.740 -0.000 0.000 0.254 73 N C 1.114 176.626 175.510 0.004 0.000 1.264 73 N CA -0.066 52.987 53.050 0.005 0.000 0.942 73 N CB 0.972 39.451 38.487 -0.013 0.000 1.190 73 N HN 0.402 nan 8.380 nan 0.000 0.495 74 R N 0.157 120.661 120.500 0.006 0.000 2.105 74 R HA -0.119 4.221 4.340 -0.000 0.000 0.239 74 R C 0.607 176.912 176.300 0.008 0.000 1.135 74 R CA 1.428 57.536 56.100 0.013 0.000 0.967 74 R CB -0.046 30.268 30.300 0.024 0.000 0.861 74 R HN 0.553 nan 8.270 nan 0.000 0.442 75 D N -1.032 119.369 120.400 0.002 0.000 2.263 75 D HA -0.042 4.598 4.640 -0.000 0.000 0.208 75 D C 1.236 177.535 176.300 -0.001 0.000 0.971 75 D CA 1.512 55.512 54.000 -0.000 0.000 0.867 75 D CB -0.024 40.773 40.800 -0.005 0.000 0.929 75 D HN 0.488 nan 8.370 nan 0.000 0.492 76 G N 0.686 109.485 108.800 -0.001 0.000 2.157 76 G HA2 -0.286 3.673 3.960 -0.000 0.000 0.239 76 G HA3 -0.286 3.673 3.960 -0.000 0.000 0.239 76 G C 0.145 175.043 174.900 -0.004 0.000 0.982 76 G CA 0.192 45.290 45.100 -0.003 0.000 0.650 76 G HN 0.442 nan 8.290 nan 0.000 0.527 77 E N 0.840 121.039 120.200 -0.002 0.000 2.266 77 E HA 0.577 4.927 4.350 -0.000 0.000 0.277 77 E C -0.294 176.312 176.600 0.010 0.000 1.018 77 E CA -0.298 56.101 56.400 -0.001 0.000 0.840 77 E CB 0.708 30.405 29.700 -0.005 0.000 1.082 77 E HN 0.084 nan 8.360 nan 0.000 0.395 78 T N 5.061 119.623 114.554 0.012 0.000 2.744 78 T HA 0.355 4.705 4.350 -0.000 0.000 0.291 78 T C -0.224 174.511 174.700 0.059 0.000 0.957 78 T CA -0.502 61.619 62.100 0.035 0.000 1.002 78 T CB 0.225 69.096 68.868 0.004 0.000 0.919 78 T HN 0.340 nan 8.240 nan 0.000 0.468 79 L N 3.318 124.603 121.223 0.103 0.000 2.296 79 L HA 0.491 4.831 4.340 -0.000 0.000 0.286 79 L C 0.356 177.343 176.870 0.194 0.000 1.023 79 L CA -0.800 54.097 54.840 0.095 0.000 0.812 79 L CB 1.347 43.411 42.059 0.008 0.000 1.223 79 L HN 0.529 nan 8.230 nan 0.000 0.421 80 T N 1.257 115.911 114.554 0.167 0.000 2.794 80 T HA 0.539 4.889 4.350 -0.000 0.000 0.280 80 T C -0.067 174.685 174.700 0.087 0.000 0.987 80 T CA -0.273 61.942 62.100 0.192 0.000 0.993 80 T CB 1.882 70.901 68.868 0.251 0.000 0.939 80 T HN 0.666 nan 8.240 nan 0.000 0.449 81 T N 2.129 116.721 114.554 0.062 0.000 2.754 81 T HA 0.568 4.918 4.350 -0.000 0.000 0.296 81 T C -1.655 173.052 174.700 0.012 0.000 1.205 81 T CA -0.788 61.334 62.100 0.036 0.000 1.009 81 T CB 1.383 70.273 68.868 0.037 0.000 1.368 81 T HN 0.432 nan 8.240 nan 0.000 0.509 82 K N 0.528 120.936 120.400 0.013 0.000 2.378 82 K HA 0.648 4.968 4.320 -0.000 0.000 0.252 82 K C -0.558 176.054 176.600 0.020 0.000 0.931 82 K CA -0.888 55.401 56.287 0.004 0.000 0.794 82 K CB 2.012 34.511 32.500 -0.000 0.000 1.181 82 K HN 0.729 nan 8.250 nan 0.000 0.425 83 G N 0.766 109.580 108.800 0.023 0.000 2.569 83 G HA2 0.303 4.263 3.960 -0.000 0.000 0.300 83 G HA3 0.303 4.263 3.960 -0.000 0.000 0.300 83 G C -1.108 173.807 174.900 0.025 0.000 1.269 83 G CA -0.506 44.614 45.100 0.034 0.000 0.959 83 G HN 0.220 nan 8.290 nan 0.000 0.478 84 K N -0.186 120.231 120.400 0.027 0.000 2.218 84 K HA 0.419 4.739 4.320 -0.000 0.000 0.276 84 K C 0.440 177.055 176.600 0.025 0.000 1.022 84 K CA -0.630 55.671 56.287 0.022 0.000 0.946 84 K CB 1.618 34.130 32.500 0.021 0.000 1.000 84 K HN 0.504 nan 8.250 nan 0.000 0.468 85 V N 2.243 122.169 119.914 0.020 0.000 2.694 85 V HA 0.289 4.409 4.120 -0.000 0.000 0.306 85 V C 1.761 177.867 176.094 0.021 0.000 1.054 85 V CA 1.710 64.022 62.300 0.020 0.000 1.161 85 V CB 0.177 32.009 31.823 0.015 0.000 0.916 85 V HN 1.188 nan 8.190 nan 0.000 0.490 86 G N 3.642 112.457 108.800 0.024 0.000 2.234 86 G HA2 -0.188 3.772 3.960 -0.000 0.000 0.235 86 G HA3 -0.188 3.772 3.960 -0.000 0.000 0.235 86 G C -0.018 174.901 174.900 0.032 0.000 0.997 86 G CA 0.055 45.169 45.100 0.023 0.000 0.623 86 G HN 0.662 nan 8.290 nan 0.000 0.514 87 D N 1.360 121.783 120.400 0.039 0.000 2.341 87 D HA 0.522 5.161 4.640 -0.000 0.000 0.245 87 D C 1.103 177.444 176.300 0.069 0.000 1.106 87 D CA 0.698 54.729 54.000 0.051 0.000 0.905 87 D CB 1.417 42.249 40.800 0.053 0.000 1.202 87 D HN 0.564 nan 8.370 nan 0.000 0.426 88 S N 1.018 116.766 115.700 0.080 0.000 2.603 88 S HA 0.161 4.631 4.470 -0.000 0.000 0.268 88 S C 1.442 176.132 174.600 0.150 0.000 1.317 88 S CA -0.667 57.598 58.200 0.108 0.000 1.012 88 S CB 0.758 64.019 63.200 0.101 0.000 0.926 88 S HN 0.430 nan 8.310 nan 0.000 0.539 89 L N 1.108 122.452 121.223 0.201 0.000 2.191 89 L HA -0.063 4.277 4.340 -0.000 0.000 0.212 89 L C 2.392 179.448 176.870 0.310 0.000 1.103 89 L CA 0.760 55.761 54.840 0.267 0.000 0.769 89 L CB -0.609 41.632 42.059 0.304 0.000 0.908 89 L HN 0.746 nan 8.230 nan 0.000 0.438 90 L N -0.213 121.195 121.223 0.309 0.000 1.994 90 L HA -0.243 4.097 4.340 -0.000 0.000 0.208 90 L C 2.091 179.079 176.870 0.197 0.000 1.071 90 L CA 1.927 56.966 54.840 0.332 0.000 0.745 90 L CB -0.785 41.411 42.059 0.228 0.000 0.892 90 L HN 0.228 nan 8.230 nan 0.000 0.431 91 D N -0.641 119.843 120.400 0.140 0.000 2.158 91 D HA -0.197 4.443 4.640 -0.000 0.000 0.197 91 D C 2.307 178.651 176.300 0.075 0.000 0.995 91 D CA 1.778 55.832 54.000 0.091 0.000 0.846 91 D CB -0.310 40.535 40.800 0.074 0.000 0.941 91 D HN 0.326 nan 8.370 nan 0.000 0.456 92 V N 0.713 120.687 119.914 0.099 0.000 2.295 92 V HA -0.203 3.917 4.120 -0.000 0.000 0.246 92 V C 2.715 178.796 176.094 -0.023 0.000 1.049 92 V CA 1.016 63.360 62.300 0.074 0.000 1.024 92 V CB -0.465 31.461 31.823 0.171 0.000 0.648 92 V HN 0.054 nan 8.190 nan 0.000 0.447 93 V N -0.326 119.550 119.914 -0.063 0.000 2.332 93 V HA -0.222 3.897 4.120 -0.000 0.000 0.248 93 V C 2.355 178.380 176.094 -0.116 0.000 1.055 93 V CA 1.991 64.147 62.300 -0.241 0.000 1.038 93 V CB -0.416 31.225 31.823 -0.303 0.000 0.651 93 V HN 0.400 nan 8.190 nan 0.000 0.450 94 V N -0.412 119.496 119.914 -0.011 0.000 2.302 94 V HA -0.172 3.948 4.120 -0.000 0.000 0.243 94 V C 2.584 178.672 176.094 -0.009 0.000 1.036 94 V CA 1.873 64.177 62.300 0.007 0.000 1.020 94 V CB -0.546 31.304 31.823 0.045 0.000 0.657 94 V HN 0.588 nan 8.190 nan 0.000 0.453 95 E N -0.056 120.144 120.200 0.000 0.000 2.204 95 E HA -0.189 4.161 4.350 -0.000 0.000 0.195 95 E C 1.537 178.126 176.600 -0.017 0.000 0.990 95 E CA 1.250 57.650 56.400 -0.001 0.000 0.821 95 E CB -0.578 29.129 29.700 0.011 0.000 0.750 95 E HN 0.846 nan 8.360 nan 0.000 0.477 96 N N 0.132 118.808 118.700 -0.039 0.000 2.203 96 N HA 0.097 4.837 4.740 -0.000 0.000 0.207 96 N C -0.316 175.149 175.510 -0.075 0.000 1.130 96 N CA -0.122 52.896 53.050 -0.054 0.000 0.861 96 N CB 0.404 38.852 38.487 -0.064 0.000 1.005 96 N HN 0.023 nan 8.380 nan 0.000 0.507 97 N N 1.448 120.105 118.700 -0.072 0.000 2.705 97 N HA -0.164 4.576 4.740 -0.000 0.000 0.255 97 N C -0.908 174.542 175.510 -0.100 0.000 1.008 97 N CA 0.699 53.708 53.050 -0.069 0.000 0.742 97 N CB -0.990 37.471 38.487 -0.044 0.000 0.906 97 N HN 0.382 nan 8.380 nan 0.000 0.541 98 L N -0.142 120.984 121.223 -0.161 0.000 2.436 98 L HA 0.151 4.491 4.340 -0.000 0.000 0.265 98 L C 1.332 178.098 176.870 -0.172 0.000 1.168 98 L CA -0.375 54.337 54.840 -0.213 0.000 0.815 98 L CB 0.397 42.216 42.059 -0.400 0.000 1.109 98 L HN 0.002 nan 8.230 nan 0.000 0.462 99 D N 2.669 122.980 120.400 -0.149 0.000 2.934 99 D HA 0.216 4.856 4.640 -0.000 0.000 0.237 99 D C -0.409 175.829 176.300 -0.102 0.000 1.158 99 D CA 0.128 54.068 54.000 -0.100 0.000 0.971 99 D CB -0.475 40.282 40.800 -0.072 0.000 1.123 99 D HN 0.220 nan 8.370 nan 0.000 0.467 100 I N 1.537 122.035 120.570 -0.121 0.000 2.390 100 I HA 0.178 4.347 4.170 -0.000 0.000 0.283 100 I C -0.195 175.924 176.117 0.003 0.000 1.016 100 I CA -1.004 60.241 61.300 -0.092 0.000 1.151 100 I CB 1.374 39.242 38.000 -0.220 0.000 1.293 100 I HN -0.187 nan 8.210 nan 0.000 0.458 101 D N 5.131 125.546 120.400 0.025 0.000 2.350 101 D HA 0.327 4.966 4.640 -0.000 0.000 0.249 101 D C 1.234 177.586 176.300 0.088 0.000 1.119 101 D CA 0.654 54.680 54.000 0.044 0.000 0.886 101 D CB 1.492 42.307 40.800 0.025 0.000 1.195 101 D HN 0.867 nan 8.370 nan 0.000 0.437 102 G N 1.644 110.495 108.800 0.085 0.000 2.234 102 G HA2 -0.303 3.656 3.960 -0.000 0.000 0.260 102 G HA3 -0.303 3.656 3.960 -0.000 0.000 0.260 102 G C 0.301 175.270 174.900 0.115 0.000 0.987 102 G CA -0.142 45.008 45.100 0.082 0.000 0.625 102 G HN 0.481 nan 8.290 nan 0.000 0.532 103 F N 2.027 121.984 119.950 0.011 0.000 2.506 103 F HA 0.441 4.968 4.527 -0.000 0.000 0.371 103 F C 1.327 177.142 175.800 0.025 0.000 1.078 103 F CA 1.243 59.257 58.000 0.024 0.000 1.195 103 F CB 0.652 39.659 39.000 0.011 0.000 1.099 103 F HN 1.132 nan 8.300 nan 0.000 0.548 104 G N 4.269 112.876 108.800 -0.322 0.000 2.248 104 G HA2 -0.184 3.776 3.960 -0.000 0.000 0.252 104 G HA3 -0.184 3.776 3.960 -0.000 0.000 0.252 104 G C 0.794 175.658 174.900 -0.061 0.000 1.085 104 G CA 0.129 45.117 45.100 -0.186 0.000 0.845 104 G HN 1.273 nan 8.290 nan 0.000 0.494 105 A N -0.408 122.375 122.820 -0.062 0.000 1.908 105 A HA -0.061 4.258 4.320 -0.000 0.000 0.218 105 A C 2.792 180.363 177.584 -0.021 0.000 1.181 105 A CA 2.678 54.700 52.037 -0.025 0.000 0.627 105 A CB -0.962 18.025 19.000 -0.023 0.000 0.818 105 A HN 2.077 nan 8.150 nan 0.000 0.445 106 C N -1.035 118.246 119.300 -0.032 0.000 2.539 106 C HA 0.360 4.820 4.460 -0.000 0.000 0.271 106 C C 0.794 175.777 174.990 -0.012 0.000 1.412 106 C CA 0.355 59.361 59.018 -0.020 0.000 1.729 106 C CB -1.776 25.951 27.740 -0.023 0.000 1.739 106 C HN 0.654 nan 8.230 nan 0.000 0.570 107 E N 0.169 120.363 120.200 -0.010 0.000 2.476 107 E HA -0.168 4.182 4.350 -0.000 0.000 0.251 107 E C 1.009 177.613 176.600 0.007 0.000 1.130 107 E CA 0.667 57.070 56.400 0.005 0.000 0.736 107 E CB -1.780 27.927 29.700 0.010 0.000 1.298 107 E HN 1.427 nan 8.360 nan 0.000 0.400 108 G N 0.033 108.831 108.800 -0.003 0.000 2.182 108 G HA2 -0.356 3.604 3.960 -0.000 0.000 0.248 108 G HA3 -0.356 3.604 3.960 -0.000 0.000 0.248 108 G C 0.464 175.366 174.900 0.004 0.000 1.042 108 G CA 0.778 45.881 45.100 0.005 0.000 0.775 108 G HN 0.666 nan 8.290 nan 0.000 0.501 109 T N -1.867 112.685 114.554 -0.003 0.000 3.223 109 T HA 0.540 4.890 4.350 -0.000 0.000 0.259 109 T C 1.178 175.874 174.700 -0.006 0.000 1.015 109 T CA 0.317 62.416 62.100 -0.002 0.000 0.908 109 T CB 0.075 68.942 68.868 -0.002 0.000 1.054 109 T HN 1.267 nan 8.240 nan 0.000 0.567 110 L N -0.170 121.048 121.223 -0.009 0.000 3.660 110 L HA -0.255 4.085 4.340 -0.000 0.000 0.440 110 L C 1.126 177.989 176.870 -0.013 0.000 1.262 110 L CA 0.471 55.304 54.840 -0.011 0.000 0.837 110 L CB -1.525 40.530 42.059 -0.008 0.000 1.689 110 L HN 0.602 nan 8.230 nan 0.000 0.890 111 A N -1.623 121.188 122.820 -0.016 0.000 2.600 111 A HA 0.438 4.758 4.320 -0.000 0.000 0.252 111 A C 0.538 178.112 177.584 -0.017 0.000 1.200 111 A CA 0.431 52.460 52.037 -0.014 0.000 0.981 111 A CB 0.272 19.266 19.000 -0.010 0.000 1.207 111 A HN 0.648 nan 8.150 nan 0.000 0.577 112 C N -3.195 116.090 119.300 -0.026 0.000 3.157 112 C HA 0.861 5.321 4.460 -0.000 0.000 0.368 112 C C 0.722 175.692 174.990 -0.033 0.000 1.623 112 C CA 0.081 59.081 59.018 -0.029 0.000 1.530 112 C CB 1.271 28.987 27.740 -0.040 0.000 2.152 112 C HN 0.112 nan 8.230 nan 0.000 0.456 113 S N -0.425 115.258 115.700 -0.028 0.000 2.855 113 S HA 0.115 4.585 4.470 -0.000 0.000 0.249 113 S C 1.147 175.738 174.600 -0.015 0.000 1.033 113 S CA 0.484 58.670 58.200 -0.024 0.000 1.038 113 S CB -0.019 63.173 63.200 -0.012 0.000 0.960 113 S HN 1.012 nan 8.310 nan 0.000 0.548 114 T N -1.269 113.237 114.554 -0.080 0.000 3.067 114 T HA -0.055 4.295 4.350 -0.000 0.000 0.257 114 T C 1.830 176.291 174.700 -0.397 0.000 1.105 114 T CA 0.772 62.797 62.100 -0.125 0.000 1.104 114 T CB -0.867 67.931 68.868 -0.117 0.000 0.925 114 T HN 0.618 nan 8.240 nan 0.000 0.498 115 C N 1.175 120.167 119.300 -0.513 0.000 2.551 115 C HA 0.315 4.775 4.460 -0.000 0.000 0.284 115 C C 1.217 176.137 174.990 -0.115 0.000 1.329 115 C CA -1.537 56.948 59.018 -0.888 0.000 1.683 115 C CB -2.899 24.543 27.740 -0.497 0.000 1.730 115 C HN 0.666 nan 8.230 nan 0.000 0.591 116 H N 1.089 120.130 119.070 -0.048 0.000 3.167 116 H HA 0.325 4.881 4.556 -0.000 0.000 0.306 116 H C -0.610 174.871 175.328 0.255 0.000 0.965 116 H CA 0.346 56.469 56.048 0.124 0.000 1.408 116 H CB 0.251 30.075 29.762 0.104 0.000 1.406 116 H HN 0.523 nan 8.280 nan 0.000 0.576 117 L N 5.889 127.327 121.223 0.358 0.000 2.393 117 L HA 0.418 4.758 4.340 -0.000 0.000 0.260 117 L C -0.608 176.312 176.870 0.082 0.000 1.002 117 L CA -0.956 53.938 54.840 0.089 0.000 0.818 117 L CB 2.336 44.407 42.059 0.021 0.000 1.369 117 L HN 0.585 nan 8.230 nan 0.000 0.412 118 I N 0.975 121.464 120.570 -0.135 0.000 2.412 118 I HA 0.413 4.583 4.170 -0.000 0.000 0.296 118 I C -0.984 175.035 176.117 -0.163 0.000 0.987 118 I CA -0.253 61.040 61.300 -0.012 0.000 1.180 118 I CB 1.512 39.473 38.000 -0.064 0.000 1.340 118 I HN 0.279 nan 8.210 nan 0.000 0.455 119 F N 3.027 122.978 119.950 0.002 0.000 2.523 119 F HA 0.385 4.912 4.527 -0.000 0.000 0.329 119 F C 0.605 176.385 175.800 -0.033 0.000 1.061 119 F CA -0.819 57.181 58.000 0.000 0.000 0.967 119 F CB 1.194 40.249 39.000 0.092 0.000 1.218 119 F HN 0.378 nan 8.300 nan 0.000 0.480 120 E N 1.227 121.499 120.200 0.121 0.000 2.392 120 E HA -0.049 4.301 4.350 -0.000 0.000 0.264 120 E C 0.000 176.636 176.600 0.059 0.000 1.024 120 E CA -0.183 56.247 56.400 0.049 0.000 0.903 120 E CB 0.590 30.284 29.700 -0.010 0.000 0.963 120 E HN 0.560 nan 8.360 nan 0.000 0.432 121 D N 1.892 122.341 120.400 0.081 0.000 2.177 121 D HA -0.255 4.384 4.640 -0.000 0.000 0.189 121 D C 1.770 178.148 176.300 0.131 0.000 1.002 121 D CA 1.769 55.834 54.000 0.108 0.000 0.845 121 D CB -0.389 40.480 40.800 0.115 0.000 0.960 121 D HN 0.659 nan 8.370 nan 0.000 0.447 122 H N -0.102 119.027 119.070 0.098 0.000 2.491 122 H HA -0.015 4.541 4.556 -0.000 0.000 0.290 122 H C 1.959 177.337 175.328 0.083 0.000 1.050 122 H CA 0.543 56.639 56.048 0.079 0.000 1.309 122 H CB -0.126 29.669 29.762 0.054 0.000 1.392 122 H HN 0.145 nan 8.280 nan 0.000 0.554 123 I N 0.761 121.061 120.570 -0.450 0.000 2.277 123 I HA -0.201 3.968 4.170 -0.000 0.000 0.243 123 I C 2.503 178.576 176.117 -0.072 0.000 1.094 123 I CA 0.683 61.845 61.300 -0.229 0.000 1.393 123 I CB -1.415 36.489 38.000 -0.159 0.000 1.078 123 I HN 0.156 nan 8.210 nan 0.000 0.417 124 Y N 2.263 122.494 120.300 -0.116 0.000 2.114 124 Y HA -0.318 4.232 4.550 -0.000 0.000 0.282 124 Y C 2.715 178.548 175.900 -0.112 0.000 1.165 124 Y CA 2.399 60.416 58.100 -0.139 0.000 1.148 124 Y CB -0.375 38.059 38.460 -0.044 0.000 0.972 124 Y HN 0.278 nan 8.280 nan 0.000 0.504 125 E N -0.207 120.017 120.200 0.040 0.000 2.219 125 E HA -0.238 4.112 4.350 -0.000 0.000 0.198 125 E C 1.322 177.859 176.600 -0.104 0.000 0.998 125 E CA 1.483 57.872 56.400 -0.018 0.000 0.818 125 E CB 0.033 29.775 29.700 0.071 0.000 0.741 125 E HN 0.254 nan 8.360 nan 0.000 0.477 126 K N -0.065 120.270 120.400 -0.108 0.000 2.358 126 K HA 0.199 4.519 4.320 -0.000 0.000 0.197 126 K C 0.391 176.905 176.600 -0.144 0.000 1.025 126 K CA -0.030 56.201 56.287 -0.094 0.000 1.104 126 K CB 0.260 32.736 32.500 -0.040 0.000 0.855 126 K HN 0.193 nan 8.250 nan 0.000 0.531 127 L N 1.848 122.926 121.223 -0.241 0.000 2.452 127 L HA 0.051 4.390 4.340 -0.000 0.000 0.267 127 L C 0.305 177.047 176.870 -0.214 0.000 1.188 127 L CA -0.314 54.368 54.840 -0.263 0.000 0.821 127 L CB 0.291 42.097 42.059 -0.420 0.000 1.102 127 L HN -0.001 nan 8.230 nan 0.000 0.470 128 D N 1.367 121.669 120.400 -0.163 0.000 2.472 128 D HA 0.148 4.788 4.640 -0.000 0.000 0.237 128 D C 0.251 176.468 176.300 -0.139 0.000 1.141 128 D CA 0.096 54.023 54.000 -0.122 0.000 0.875 128 D CB 0.869 41.616 40.800 -0.087 0.000 1.192 128 D HN 0.603 nan 8.370 nan 0.000 0.450 129 A N 2.848 125.602 122.820 -0.111 0.000 2.587 129 A HA -0.016 4.304 4.320 -0.000 0.000 0.235 129 A C 0.614 178.142 177.584 -0.092 0.000 1.044 129 A CA -0.060 51.915 52.037 -0.103 0.000 0.754 129 A CB -0.107 18.850 19.000 -0.072 0.000 0.968 129 A HN 0.686 nan 8.150 nan 0.000 0.509 130 I N 3.198 123.711 120.570 -0.094 0.000 2.533 130 I HA 0.189 4.359 4.170 -0.000 0.000 0.284 130 I C 1.204 177.293 176.117 -0.047 0.000 1.109 130 I CA 0.066 61.323 61.300 -0.072 0.000 1.412 130 I CB 0.665 38.626 38.000 -0.064 0.000 1.396 130 I HN 0.881 nan 8.210 nan 0.000 0.543 131 T N 2.371 116.902 114.554 -0.038 0.000 2.828 131 T HA 0.107 4.457 4.350 -0.000 0.000 0.290 131 T C 0.924 175.611 174.700 -0.022 0.000 1.019 131 T CA -0.540 61.543 62.100 -0.028 0.000 1.031 131 T CB 1.014 69.868 68.868 -0.023 0.000 1.001 131 T HN 0.598 nan 8.240 nan 0.000 0.531 132 D N 0.377 120.766 120.400 -0.018 0.000 2.104 132 D HA -0.106 4.533 4.640 -0.000 0.000 0.194 132 D C 1.958 178.250 176.300 -0.014 0.000 0.994 132 D CA 1.360 55.351 54.000 -0.015 0.000 0.830 132 D CB -0.136 40.657 40.800 -0.012 0.000 0.959 132 D HN 0.766 nan 8.370 nan 0.000 0.452 133 E N 0.508 120.700 120.200 -0.013 0.000 2.033 133 E HA -0.240 4.110 4.350 -0.000 0.000 0.199 133 E C 2.030 178.623 176.600 -0.013 0.000 1.011 133 E CA 1.172 57.565 56.400 -0.012 0.000 0.815 133 E CB -0.068 29.626 29.700 -0.010 0.000 0.755 133 E HN 0.355 nan 8.360 nan 0.000 0.451 134 E N 0.490 120.682 120.200 -0.014 0.000 2.085 134 E HA -0.255 4.095 4.350 -0.000 0.000 0.194 134 E C 1.924 178.514 176.600 -0.016 0.000 0.994 134 E CA 1.476 57.868 56.400 -0.014 0.000 0.801 134 E CB -0.080 29.611 29.700 -0.016 0.000 0.743 134 E HN 0.072 nan 8.360 nan 0.000 0.453 135 N N 0.527 119.217 118.700 -0.017 0.000 2.166 135 N HA -0.159 4.581 4.740 -0.000 0.000 0.186 135 N C 1.351 176.850 175.510 -0.018 0.000 1.019 135 N CA 1.592 54.632 53.050 -0.016 0.000 0.856 135 N CB -0.042 38.437 38.487 -0.014 0.000 0.993 135 N HN 0.181 nan 8.380 nan 0.000 0.426 136 D N -0.271 120.120 120.400 -0.016 0.000 2.116 136 D HA -0.166 4.474 4.640 -0.000 0.000 0.193 136 D C 1.759 178.048 176.300 -0.018 0.000 0.998 136 D CA 1.084 55.075 54.000 -0.014 0.000 0.836 136 D CB -0.132 40.661 40.800 -0.011 0.000 0.951 136 D HN 0.342 nan 8.370 nan 0.000 0.449 137 M N -0.188 119.401 119.600 -0.020 0.000 2.254 137 M HA -0.022 4.458 4.480 -0.000 0.000 0.265 137 M C 2.172 178.449 176.300 -0.039 0.000 1.066 137 M CA 0.451 55.736 55.300 -0.024 0.000 1.123 137 M CB -0.798 31.789 32.600 -0.022 0.000 1.388 137 M HN 0.042 nan 8.290 nan 0.000 0.425 138 L N 1.013 122.210 121.223 -0.043 0.000 2.141 138 L HA -0.135 4.205 4.340 -0.000 0.000 0.209 138 L C 1.661 178.480 176.870 -0.085 0.000 1.094 138 L CA 1.800 56.595 54.840 -0.074 0.000 0.763 138 L CB -0.803 41.227 42.059 -0.048 0.000 0.908 138 L HN 0.158 nan 8.230 nan 0.000 0.437 139 D N -0.439 119.931 120.400 -0.050 0.000 2.182 139 D HA -0.153 4.487 4.640 -0.000 0.000 0.201 139 D C 2.007 178.283 176.300 -0.041 0.000 0.986 139 D CA 1.298 55.272 54.000 -0.042 0.000 0.847 139 D CB -0.029 40.756 40.800 -0.024 0.000 0.942 139 D HN 0.379 nan 8.370 nan 0.000 0.467 140 L N 0.094 121.296 121.223 -0.035 0.000 2.591 140 L HA 0.204 4.543 4.340 -0.000 0.000 0.228 140 L C 0.896 177.761 176.870 -0.009 0.000 1.133 140 L CA -0.410 54.423 54.840 -0.012 0.000 0.880 140 L CB -0.146 41.912 42.059 -0.003 0.000 1.033 140 L HN -0.135 nan 8.230 nan 0.000 0.450 141 A N -0.183 122.592 122.820 -0.075 0.000 2.488 141 A HA 0.010 4.330 4.320 -0.000 0.000 0.249 141 A C -0.630 176.957 177.584 0.006 0.000 1.083 141 A CA -0.025 51.950 52.037 -0.104 0.000 0.768 141 A CB -0.233 18.480 19.000 -0.479 0.000 1.017 141 A HN 0.251 nan 8.150 nan 0.000 0.496 142 Y N 2.069 122.388 120.300 0.031 0.000 2.377 142 Y HA 0.391 4.941 4.550 -0.000 0.000 0.330 142 Y C 1.288 177.271 175.900 0.138 0.000 1.108 142 Y CA 0.790 58.931 58.100 0.068 0.000 1.308 142 Y CB 0.573 39.075 38.460 0.071 0.000 1.216 142 Y HN 1.450 nan 8.280 nan 0.000 0.518 143 G N 5.413 113.849 108.800 -0.606 0.000 2.246 143 G HA2 -0.314 3.646 3.960 -0.000 0.000 0.273 143 G HA3 -0.314 3.646 3.960 -0.000 0.000 0.273 143 G C -0.386 174.513 174.900 -0.002 0.000 1.055 143 G CA 0.037 44.942 45.100 -0.325 0.000 0.851 143 G HN 0.833 nan 8.290 nan 0.000 0.500 144 L N 1.756 122.947 121.223 -0.053 0.000 2.578 144 L HA 0.541 4.881 4.340 -0.000 0.000 0.279 144 L C 1.090 177.969 176.870 0.016 0.000 1.227 144 L CA 1.274 56.096 54.840 -0.030 0.000 0.900 144 L CB 0.451 42.453 42.059 -0.095 0.000 1.144 144 L HN 0.708 nan 8.230 nan 0.000 0.496 145 T N -0.000 114.598 114.554 0.074 0.000 2.926 145 T HA 0.444 4.794 4.350 -0.000 0.000 0.289 145 T C 0.381 175.072 174.700 -0.014 0.000 1.054 145 T CA -0.107 62.008 62.100 0.024 0.000 1.015 145 T CB 1.285 70.171 68.868 0.029 0.000 1.167 145 T HN 0.637 nan 8.240 nan 0.000 0.526 146 D N -0.450 119.907 120.400 -0.071 0.000 2.338 146 D HA 0.031 4.671 4.640 -0.000 0.000 0.239 146 D C 0.973 177.016 176.300 -0.429 0.000 1.095 146 D CA -0.060 53.857 54.000 -0.138 0.000 0.888 146 D CB 0.015 40.752 40.800 -0.104 0.000 0.899 146 D HN 0.391 nan 8.370 nan 0.000 0.525 147 R N -0.145 120.129 120.500 -0.378 0.000 2.600 147 R HA 0.253 4.593 4.340 -0.000 0.000 0.392 147 R C -0.243 176.052 176.300 -0.009 0.000 1.032 147 R CA -0.290 55.435 56.100 -0.626 0.000 1.139 147 R CB 0.535 30.644 30.300 -0.318 0.000 1.400 147 R HN -0.008 nan 8.270 nan 0.000 0.566 148 S N 1.516 117.305 115.700 0.149 0.000 2.565 148 S HA 0.495 4.965 4.470 -0.000 0.000 0.274 148 S C 0.227 175.061 174.600 0.390 0.000 1.309 148 S CA -0.313 58.113 58.200 0.377 0.000 1.043 148 S CB 1.428 64.846 63.200 0.364 0.000 0.939 148 S HN 0.064 nan 8.310 nan 0.000 0.504 149 R N 0.900 121.676 120.500 0.459 0.000 2.781 149 R HA 0.422 4.762 4.340 -0.000 0.000 0.269 149 R C -1.370 175.134 176.300 0.340 0.000 1.025 149 R CA -0.805 55.459 56.100 0.273 0.000 0.914 149 R CB 0.756 31.082 30.300 0.043 0.000 1.236 149 R HN 0.523 nan 8.270 nan 0.000 0.465 150 L N 1.412 122.749 121.223 0.190 0.000 2.261 150 L HA 0.256 4.596 4.340 -0.000 0.000 0.289 150 L C 1.644 178.638 176.870 0.208 0.000 1.059 150 L CA -0.114 54.826 54.840 0.167 0.000 0.816 150 L CB 1.254 43.351 42.059 0.064 0.000 1.191 150 L HN 0.923 nan 8.230 nan 0.000 0.431 151 G N 1.916 110.895 108.800 0.299 0.000 2.501 151 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.220 151 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.220 151 G C 1.377 176.439 174.900 0.270 0.000 1.114 151 G CA 0.940 46.272 45.100 0.387 0.000 0.757 151 G HN 0.855 nan 8.290 nan 0.000 0.559 152 C N -1.564 117.835 119.300 0.165 0.000 2.696 152 C HA 0.331 4.791 4.460 -0.000 0.000 0.264 152 C C 1.969 177.008 174.990 0.082 0.000 1.288 152 C CA -0.106 58.982 59.018 0.116 0.000 1.717 152 C CB 0.008 27.782 27.740 0.056 0.000 1.893 152 C HN 0.300 nan 8.230 nan 0.000 0.577 153 Q N 0.745 120.589 119.800 0.074 0.000 2.356 153 Q HA 0.349 4.688 4.340 -0.000 0.000 0.205 153 Q C 0.230 176.250 176.000 0.032 0.000 0.901 153 Q CA 0.413 56.239 55.803 0.039 0.000 0.938 153 Q CB 0.435 29.182 28.738 0.015 0.000 1.081 153 Q HN 0.577 nan 8.270 nan 0.000 0.517 154 I N 0.939 121.551 120.570 0.071 0.000 2.304 154 I HA 0.141 4.311 4.170 -0.000 0.000 0.291 154 I C -0.007 176.160 176.117 0.084 0.000 1.018 154 I CA -1.006 60.325 61.300 0.052 0.000 1.260 154 I CB 0.574 38.626 38.000 0.086 0.000 1.390 154 I HN -0.070 nan 8.210 nan 0.000 0.475 155 C N 6.728 126.054 119.300 0.042 0.000 2.365 155 C HA 0.468 4.927 4.460 -0.000 0.000 0.351 155 C C 0.746 175.763 174.990 0.045 0.000 1.240 155 C CA -0.828 58.219 59.018 0.048 0.000 2.062 155 C CB 1.009 28.765 27.740 0.027 0.000 2.387 155 C HN 0.548 nan 8.230 nan 0.000 0.537 156 L N 3.810 125.065 121.223 0.053 0.000 2.462 156 L HA 0.282 4.622 4.340 -0.000 0.000 0.272 156 L C 0.929 177.815 176.870 0.027 0.000 1.166 156 L CA 0.576 55.443 54.840 0.045 0.000 0.880 156 L CB 0.301 42.387 42.059 0.044 0.000 1.142 156 L HN 0.858 nan 8.230 nan 0.000 0.473 157 T N -1.125 113.443 114.554 0.023 0.000 2.940 157 T HA 0.263 4.612 4.350 -0.000 0.000 0.288 157 T C 0.770 175.482 174.700 0.019 0.000 1.033 157 T CA -1.011 61.099 62.100 0.016 0.000 1.033 157 T CB 2.117 70.990 68.868 0.009 0.000 1.079 157 T HN 0.524 nan 8.240 nan 0.000 0.496 158 K N 0.550 120.960 120.400 0.017 0.000 2.160 158 K HA -0.144 4.175 4.320 -0.000 0.000 0.206 158 K C 2.265 178.880 176.600 0.025 0.000 1.047 158 K CA 1.776 58.074 56.287 0.018 0.000 0.930 158 K CB -0.401 32.108 32.500 0.015 0.000 0.720 158 K HN 0.753 nan 8.250 nan 0.000 0.450 159 S N -0.214 115.504 115.700 0.031 0.000 2.555 159 S HA -0.062 4.408 4.470 -0.000 0.000 0.230 159 S C 1.590 176.228 174.600 0.064 0.000 0.978 159 S CA 0.599 58.828 58.200 0.048 0.000 0.934 159 S CB -0.108 63.123 63.200 0.052 0.000 0.766 159 S HN 0.255 nan 8.310 nan 0.000 0.533 160 M N 1.376 121.003 119.600 0.044 0.000 2.561 160 M HA 0.186 4.666 4.480 -0.000 0.000 0.238 160 M C 0.230 176.548 176.300 0.029 0.000 1.131 160 M CA -0.019 55.306 55.300 0.041 0.000 1.046 160 M CB -0.350 32.270 32.600 0.033 0.000 1.532 160 M HN 0.170 nan 8.290 nan 0.000 0.497 161 D N 1.738 122.154 120.400 0.027 0.000 2.533 161 D HA -0.095 4.544 4.640 -0.000 0.000 0.236 161 D C 0.450 176.761 176.300 0.019 0.000 1.137 161 D CA 1.147 55.151 54.000 0.008 0.000 0.867 161 D CB 0.305 41.114 40.800 0.014 0.000 1.170 161 D HN 0.190 nan 8.370 nan 0.000 0.474 162 N N 1.311 119.993 118.700 -0.031 0.000 2.800 162 N HA -0.209 4.531 4.740 -0.000 0.000 0.250 162 N C -0.000 175.575 175.510 0.109 0.000 1.078 162 N CA 0.945 54.006 53.050 0.018 0.000 0.804 162 N CB -1.492 37.064 38.487 0.115 0.000 1.135 162 N HN 0.658 nan 8.380 nan 0.000 0.565 163 M N -0.966 118.655 119.600 0.035 0.000 2.226 163 M HA 0.313 4.793 4.480 -0.000 0.000 0.324 163 M C 0.058 176.364 176.300 0.010 0.000 1.112 163 M CA 0.442 55.766 55.300 0.041 0.000 1.176 163 M CB 0.647 33.242 32.600 -0.007 0.000 1.430 163 M HN -0.049 nan 8.290 nan 0.000 0.462 164 T N 2.577 117.125 114.554 -0.011 0.000 2.792 164 T HA 0.613 4.963 4.350 -0.000 0.000 0.280 164 T C -0.431 174.136 174.700 -0.223 0.000 0.990 164 T CA -0.823 61.233 62.100 -0.072 0.000 0.960 164 T CB 1.431 70.291 68.868 -0.013 0.000 0.939 164 T HN 0.673 nan 8.240 nan 0.000 0.439 165 V N 1.617 121.290 119.914 -0.402 0.000 2.715 165 V HA 0.785 4.905 4.120 -0.000 0.000 0.310 165 V C -0.317 175.572 176.094 -0.341 0.000 1.054 165 V CA -1.374 60.611 62.300 -0.526 0.000 0.928 165 V CB 1.812 33.120 31.823 -0.859 0.000 1.007 165 V HN 0.842 nan 8.190 nan 0.000 0.437 166 R N 2.327 122.671 120.500 -0.260 0.000 2.514 166 R HA 0.734 5.073 4.340 -0.000 0.000 0.301 166 R C -1.329 174.903 176.300 -0.113 0.000 0.962 166 R CA -0.623 55.394 56.100 -0.137 0.000 0.882 166 R CB 2.023 32.263 30.300 -0.100 0.000 1.143 166 R HN 0.768 nan 8.270 nan 0.000 0.452 167 V N 6.942 126.834 119.914 -0.037 0.000 2.389 167 V HA 0.291 4.411 4.120 -0.000 0.000 0.264 167 V C -1.822 174.258 176.094 -0.022 0.000 1.049 167 V CA -1.465 60.838 62.300 0.004 0.000 0.932 167 V CB 0.665 32.511 31.823 0.038 0.000 1.011 167 V HN 0.807 nan 8.190 nan 0.000 0.475 168 P HA 0.255 nan 4.420 nan 0.000 0.279 168 P C -0.270 177.058 177.300 0.048 0.000 1.252 168 P CA -0.638 62.428 63.100 -0.057 0.000 0.811 168 P CB 0.801 32.379 31.700 -0.203 0.000 1.035 169 E N 0.257 120.512 120.200 0.090 0.000 2.404 169 E HA 0.215 4.565 4.350 -0.000 0.000 0.261 169 E C -0.020 176.692 176.600 0.188 0.000 1.074 169 E CA -0.591 55.881 56.400 0.119 0.000 0.917 169 E CB -0.022 29.748 29.700 0.117 0.000 0.965 169 E HN 0.477 nan 8.360 nan 0.000 0.433 170 T N -0.661 113.949 114.554 0.094 0.000 2.881 170 T HA 0.086 4.436 4.350 -0.000 0.000 0.278 170 T C 1.001 175.544 174.700 -0.261 0.000 0.982 170 T CA -0.383 61.731 62.100 0.023 0.000 0.989 170 T CB 1.549 70.415 68.868 -0.003 0.000 1.058 170 T HN 0.440 nan 8.240 nan 0.000 0.529 171 V N 1.380 120.960 119.914 -0.558 0.000 2.392 171 V HA -0.097 4.022 4.120 -0.000 0.000 0.249 171 V C 2.806 178.643 176.094 -0.429 0.000 1.059 171 V CA 2.651 64.377 62.300 -0.958 0.000 1.051 171 V CB -1.445 29.983 31.823 -0.659 0.000 0.658 171 V HN 1.075 nan 8.190 nan 0.000 0.455 172 A N -0.365 122.318 122.820 -0.228 0.000 1.902 172 A HA -0.239 4.081 4.320 -0.000 0.000 0.217 172 A C 1.964 179.491 177.584 -0.095 0.000 1.181 172 A CA 1.945 53.907 52.037 -0.125 0.000 0.623 172 A CB -0.775 18.182 19.000 -0.072 0.000 0.818 172 A HN 0.642 nan 8.150 nan 0.000 0.443 173 D N 0.262 120.614 120.400 -0.079 0.000 2.149 173 D HA -0.101 4.539 4.640 -0.000 0.000 0.198 173 D C 2.181 178.459 176.300 -0.037 0.000 0.990 173 D CA 1.576 55.553 54.000 -0.037 0.000 0.839 173 D CB -0.432 40.366 40.800 -0.004 0.000 0.948 173 D HN 0.460 nan 8.370 nan 0.000 0.460 174 A N 1.021 123.794 122.820 -0.079 0.000 1.872 174 A HA -0.121 4.199 4.320 -0.000 0.000 0.214 174 A C 1.507 179.072 177.584 -0.032 0.000 1.187 174 A CA 0.300 52.321 52.037 -0.027 0.000 0.614 174 A CB -0.456 18.525 19.000 -0.031 0.000 0.826 174 A HN 0.116 nan 8.150 nan 0.000 0.442 175 R N 0.281 120.732 120.500 -0.082 0.000 2.500 175 R HA -0.053 4.287 4.340 -0.000 0.000 0.281 175 R C 0.425 176.710 176.300 -0.025 0.000 0.953 175 R CA 0.817 56.885 56.100 -0.054 0.000 1.108 175 R CB 0.104 30.360 30.300 -0.073 0.000 0.901 175 R HN 0.621 nan 8.270 nan 0.000 0.410 176 Q N 1.001 120.794 119.800 -0.011 0.000 2.316 176 Q HA 0.097 4.437 4.340 -0.000 0.000 0.235 176 Q C -0.536 175.461 176.000 -0.005 0.000 0.863 176 Q CA 0.308 56.108 55.803 -0.005 0.000 0.939 176 Q CB 0.932 29.672 28.738 0.003 0.000 1.108 176 Q HN 0.774 nan 8.270 nan 0.000 0.522 177 S N -0.808 114.888 115.700 -0.007 0.000 2.537 177 S HA 0.538 5.008 4.470 -0.000 0.000 0.270 177 S C -0.801 173.794 174.600 -0.008 0.000 1.142 177 S CA -0.877 57.320 58.200 -0.006 0.000 0.870 177 S CB 1.287 64.486 63.200 -0.001 0.000 1.112 177 S HN 0.120 nan 8.310 nan 0.000 0.466 178 I N 2.028 122.593 120.570 -0.008 0.000 2.396 178 I HA 0.320 4.489 4.170 -0.000 0.000 0.292 178 I C -0.235 175.879 176.117 -0.004 0.000 0.999 178 I CA -0.424 60.871 61.300 -0.009 0.000 1.310 178 I CB 0.812 38.807 38.000 -0.009 0.000 1.404 178 I HN 0.618 nan 8.210 nan 0.000 0.496 179 D N 4.347 124.745 120.400 -0.003 0.000 2.341 179 D HA 0.159 4.798 4.640 -0.000 0.000 0.245 179 D C -0.362 175.938 176.300 -0.001 0.000 1.106 179 D CA -0.180 53.820 54.000 -0.000 0.000 0.905 179 D CB 1.318 42.119 40.800 0.002 0.000 1.202 179 D HN 0.030 nan 8.370 nan 0.000 0.426 180 V N 1.759 121.673 119.914 0.000 0.000 2.493 180 V HA 0.261 4.380 4.120 -0.000 0.000 0.292 180 V C 1.146 177.239 176.094 -0.000 0.000 1.016 180 V CA 0.110 62.410 62.300 -0.000 0.000 1.097 180 V CB 0.582 32.405 31.823 -0.000 0.000 0.947 180 V HN 0.581 nan 8.190 nan 0.000 0.479 181 G N 5.634 114.433 108.800 -0.001 0.000 2.325 181 G HA2 0.560 4.520 3.960 -0.000 0.000 0.298 181 G HA3 0.560 4.520 3.960 -0.000 0.000 0.298 181 G C -0.315 174.584 174.900 -0.002 0.000 1.134 181 G CA -0.620 44.480 45.100 -0.001 0.000 0.876 181 G HN 0.799 nan 8.290 nan 0.000 0.452 182 K N 1.476 121.874 120.400 -0.003 0.000 2.378 182 K HA 0.436 4.756 4.320 -0.000 0.000 0.252 182 K C 0.246 176.840 176.600 -0.010 0.000 0.931 182 K CA -0.720 55.563 56.287 -0.006 0.000 0.794 182 K CB 1.879 34.374 32.500 -0.009 0.000 1.181 182 K HN 0.220 nan 8.250 nan 0.000 0.425 183 T N 0.393 114.940 114.554 -0.010 0.000 2.812 183 T HA -0.081 4.269 4.350 -0.000 0.000 0.264 183 T C 0.785 175.463 174.700 -0.037 0.000 1.042 183 T CA 1.343 63.433 62.100 -0.016 0.000 1.140 183 T CB -0.182 68.683 68.868 -0.005 0.000 0.870 183 T HN 0.842 nan 8.240 nan 0.000 0.445 184 S N -0.704 114.971 115.700 -0.041 0.000 2.752 184 S HA 0.855 5.325 4.470 -0.000 0.000 0.284 184 S C -0.391 174.180 174.600 -0.048 0.000 1.189 184 S CA -0.657 57.505 58.200 -0.063 0.000 0.835 184 S CB 1.603 64.741 63.200 -0.103 0.000 1.192 184 S HN 0.354 nan 8.310 nan 0.000 0.506 185 A N 0.545 123.330 122.820 -0.058 0.000 3.687 185 A HA 0.734 5.054 4.320 -0.000 0.000 0.164 185 A C 0.980 178.531 177.584 -0.056 0.000 1.564 185 A CA -0.013 51.999 52.037 -0.042 0.000 0.896 185 A CB -1.095 17.890 19.000 -0.025 0.000 1.731 185 A HN 0.868 nan 8.150 nan 0.000 0.607 186 E N 0.698 120.872 120.200 -0.043 0.000 2.136 186 E HA -0.188 4.162 4.350 -0.000 0.000 0.208 186 E C 0.242 176.789 176.600 -0.087 0.000 1.035 186 E CA 2.044 58.416 56.400 -0.046 0.000 0.838 186 E CB -0.151 29.534 29.700 -0.026 0.000 0.748 186 E HN 0.468 nan 8.360 nan 0.000 0.459 187 N N -0.775 117.829 118.700 -0.160 0.000 2.405 187 N HA 0.489 5.229 4.740 -0.000 0.000 0.285 187 N C -1.601 173.629 175.510 -0.466 0.000 1.262 187 N CA -0.702 52.163 53.050 -0.309 0.000 0.773 187 N CB 2.350 40.584 38.487 -0.421 0.000 1.490 187 N HN -0.054 nan 8.380 nan 0.000 0.486 188 L N 1.434 122.329 121.223 -0.547 0.000 2.436 188 L HA 0.518 4.858 4.340 -0.000 0.000 0.268 188 L C -1.859 174.583 176.870 -0.714 0.000 0.974 188 L CA -0.532 53.962 54.840 -0.577 0.000 0.826 188 L CB 1.131 42.966 42.059 -0.372 0.000 1.291 188 L HN 0.417 nan 8.230 nan 0.000 0.406 189 Y N 4.799 124.882 120.300 -0.363 0.000 2.341 189 Y HA 0.680 5.229 4.550 -0.000 0.000 0.337 189 Y C -0.646 175.033 175.900 -0.368 0.000 1.014 189 Y CA -0.350 57.610 58.100 -0.234 0.000 1.111 189 Y CB 1.332 39.730 38.460 -0.104 0.000 1.194 189 Y HN 0.415 nan 8.280 nan 0.000 0.462 190 F N 0.681 120.717 119.950 0.143 0.000 2.579 190 F HA 0.451 4.978 4.527 0.000 0.000 0.324 190 F C 0.198 176.041 175.800 0.071 0.000 1.058 190 F CA -1.335 56.711 58.000 0.078 0.000 0.944 190 F CB 1.615 40.640 39.000 0.043 0.000 1.245 190 F HN 0.466 nan 8.300 nan 0.000 0.477 191 Q N 0.000 119.947 119.800 0.245 0.000 2.315 191 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 191 Q CA 0.000 55.894 55.803 0.151 0.000 1.022 191 Q CB 0.000 28.797 28.738 0.098 0.000 1.108 191 Q HN 0.000 nan 8.270 nan 0.000 0.481