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_H DATA FIRST_RESID 64 DATA SEQUENCE EDKITVHFIN RDGETLTTKG KVGDSLLDVV VENNLDIDGF GACEGTLACS DATA SEQUENCE TCHLIFEDHI YEKLDAITDE ENDMLDLAYG LTDRSRLGCQ ICLTKSMDNM DATA SEQUENCE TVRVPETVAD ARQSIDVGKT SAENLYFQ 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 64 E HA 0.000 nan 4.350 nan 0.000 0.291 64 E C 0.000 176.604 176.600 0.006 0.000 1.382 64 E CA 0.000 56.404 56.400 0.006 0.000 0.976 64 E CB 0.000 29.703 29.700 0.006 0.000 0.812 65 D N 0.712 121.116 120.400 0.007 0.000 3.133 65 D HA 0.569 5.209 4.640 -0.000 0.000 0.288 65 D C 0.244 176.549 176.300 0.008 0.000 1.346 65 D CA 0.607 54.612 54.000 0.008 0.000 0.934 65 D CB 0.062 40.867 40.800 0.008 0.000 1.042 65 D HN 0.822 nan 8.370 nan 0.000 0.506 66 K N 0.781 121.185 120.400 0.007 0.000 2.323 66 K HA 0.801 5.121 4.320 -0.000 0.000 0.259 66 K C -0.151 176.450 176.600 0.003 0.000 0.947 66 K CA -0.642 55.649 56.287 0.007 0.000 0.819 66 K CB 0.941 33.445 32.500 0.007 0.000 1.109 66 K HN 0.943 nan 8.250 nan 0.000 0.429 67 I N -1.697 118.874 120.570 0.001 0.000 2.750 67 I HA 0.700 4.870 4.170 -0.000 0.000 0.308 67 I C -0.055 176.043 176.117 -0.031 0.000 1.016 67 I CA -0.543 60.751 61.300 -0.010 0.000 1.098 67 I CB 2.656 40.653 38.000 -0.005 0.000 1.279 67 I HN 0.374 nan 8.210 nan 0.000 0.454 68 T N 4.272 118.787 114.554 -0.064 0.000 2.799 68 T HA 0.572 4.922 4.350 -0.000 0.000 0.286 68 T C -0.329 174.236 174.700 -0.225 0.000 0.973 68 T CA -0.377 61.640 62.100 -0.137 0.000 1.035 68 T CB 1.324 70.095 68.868 -0.162 0.000 0.932 68 T HN 0.430 nan 8.240 nan 0.000 0.469 69 V N 4.676 124.446 119.914 -0.240 0.000 2.588 69 V HA 0.346 4.466 4.120 -0.000 0.000 0.304 69 V C -0.541 175.370 176.094 -0.306 0.000 1.042 69 V CA -1.035 61.096 62.300 -0.282 0.000 0.877 69 V CB 1.625 33.339 31.823 -0.182 0.000 0.996 69 V HN 0.847 nan 8.190 nan 0.000 0.425 70 H N 4.216 123.220 119.070 -0.110 0.000 2.489 70 H HA 0.496 5.052 4.556 -0.000 0.000 0.322 70 H C -1.072 174.138 175.328 -0.196 0.000 1.091 70 H CA -0.333 55.685 56.048 -0.050 0.000 1.291 70 H CB 1.240 30.975 29.762 -0.045 0.000 1.436 70 H HN 0.470 nan 8.280 nan 0.000 0.480 71 F N 2.468 122.426 119.950 0.014 0.000 2.458 71 F HA 0.347 4.874 4.527 -0.000 0.000 0.336 71 F C 0.656 176.425 175.800 -0.052 0.000 1.114 71 F CA -0.687 57.273 58.000 -0.066 0.000 0.987 71 F CB 1.400 40.328 39.000 -0.121 0.000 1.130 71 F HN 0.283 nan 8.300 nan 0.000 0.458 72 I N 3.679 124.294 120.570 0.075 0.000 2.304 72 I HA 0.164 4.334 4.170 -0.000 0.000 0.291 72 I C 0.148 176.286 176.117 0.036 0.000 1.018 72 I CA -0.515 60.807 61.300 0.036 0.000 1.260 72 I CB 0.588 38.582 38.000 -0.010 0.000 1.390 72 I HN 0.565 nan 8.210 nan 0.000 0.475 73 N N 4.826 123.542 118.700 0.027 0.000 2.381 73 N HA 0.181 4.921 4.740 -0.000 0.000 0.254 73 N C 1.113 176.626 175.510 0.004 0.000 1.264 73 N CA -0.053 53.001 53.050 0.006 0.000 0.942 73 N CB 0.966 39.446 38.487 -0.012 0.000 1.190 73 N HN 0.402 nan 8.380 nan 0.000 0.495 74 R N 0.179 120.683 120.500 0.007 0.000 2.127 74 R HA -0.122 4.218 4.340 -0.000 0.000 0.238 74 R C 0.607 176.912 176.300 0.008 0.000 1.134 74 R CA 1.442 57.550 56.100 0.014 0.000 0.975 74 R CB -0.047 30.267 30.300 0.024 0.000 0.865 74 R HN 0.555 nan 8.270 nan 0.000 0.447 75 D N -1.053 119.349 120.400 0.002 0.000 2.263 75 D HA -0.042 4.598 4.640 -0.000 0.000 0.208 75 D C 1.250 177.550 176.300 -0.001 0.000 0.971 75 D CA 1.528 55.528 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 0.486 nan 8.370 nan 0.000 0.492 76 G N 0.656 109.456 108.800 -0.000 0.000 2.159 76 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.227 76 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.227 76 G C 0.151 175.049 174.900 -0.003 0.000 0.986 76 G CA 0.189 45.287 45.100 -0.003 0.000 0.651 76 G HN 0.440 nan 8.290 nan 0.000 0.523 77 E N 0.877 121.076 120.200 -0.002 0.000 2.266 77 E HA 0.586 4.936 4.350 -0.000 0.000 0.277 77 E C -0.230 176.376 176.600 0.010 0.000 1.018 77 E CA -0.282 56.117 56.400 -0.001 0.000 0.840 77 E CB 0.694 30.391 29.700 -0.005 0.000 1.082 77 E HN 0.084 nan 8.360 nan 0.000 0.395 78 T N 5.066 119.628 114.554 0.012 0.000 2.744 78 T HA 0.353 4.703 4.350 -0.000 0.000 0.291 78 T C -0.250 174.485 174.700 0.059 0.000 0.957 78 T CA -0.510 61.612 62.100 0.035 0.000 1.002 78 T CB 0.215 69.085 68.868 0.004 0.000 0.919 78 T HN 0.341 nan 8.240 nan 0.000 0.468 79 L N 3.296 124.581 121.223 0.103 0.000 2.296 79 L HA 0.487 4.827 4.340 -0.000 0.000 0.286 79 L C 0.387 177.373 176.870 0.193 0.000 1.023 79 L CA -0.790 54.107 54.840 0.095 0.000 0.812 79 L CB 1.340 43.405 42.059 0.011 0.000 1.223 79 L HN 0.528 nan 8.230 nan 0.000 0.421 80 T N 1.301 115.955 114.554 0.167 0.000 2.794 80 T HA 0.537 4.887 4.350 -0.000 0.000 0.280 80 T C -0.069 174.683 174.700 0.087 0.000 0.987 80 T CA -0.248 61.967 62.100 0.192 0.000 0.993 80 T CB 1.864 70.882 68.868 0.250 0.000 0.939 80 T HN 0.667 nan 8.240 nan 0.000 0.449 81 T N 2.144 116.734 114.554 0.061 0.000 2.754 81 T HA 0.566 4.916 4.350 -0.000 0.000 0.296 81 T C -1.661 173.046 174.700 0.011 0.000 1.205 81 T CA -0.781 61.341 62.100 0.036 0.000 1.009 81 T CB 1.379 70.269 68.868 0.036 0.000 1.368 81 T HN 0.429 nan 8.240 nan 0.000 0.509 82 K N 0.519 120.927 120.400 0.013 0.000 2.378 82 K HA 0.649 4.969 4.320 -0.000 0.000 0.252 82 K C -0.565 176.047 176.600 0.020 0.000 0.931 82 K CA -0.888 55.402 56.287 0.004 0.000 0.794 82 K CB 2.018 34.517 32.500 -0.000 0.000 1.181 82 K HN 0.731 nan 8.250 nan 0.000 0.425 83 G N 1.851 110.665 108.800 0.023 0.000 2.569 83 G HA2 0.403 4.363 3.960 -0.000 0.000 0.300 83 G HA3 0.403 4.363 3.960 -0.000 0.000 0.300 83 G C -1.116 173.799 174.900 0.024 0.000 1.269 83 G CA -0.687 44.434 45.100 0.034 0.000 0.959 83 G HN 0.360 nan 8.290 nan 0.000 0.478 84 K N 0.261 120.677 120.400 0.027 0.000 2.218 84 K HA 0.373 4.693 4.320 -0.000 0.000 0.276 84 K C 0.098 176.713 176.600 0.025 0.000 1.022 84 K CA -0.495 55.806 56.287 0.022 0.000 0.946 84 K CB 1.963 34.475 32.500 0.021 0.000 1.000 84 K HN 0.200 nan 8.250 nan 0.000 0.468 85 V N 2.412 122.338 119.914 0.020 0.000 2.617 85 V HA 0.034 4.154 4.120 -0.000 0.000 0.304 85 V C 1.459 177.566 176.094 0.021 0.000 1.040 85 V CA 1.648 63.960 62.300 0.020 0.000 1.149 85 V CB 0.336 32.168 31.823 0.015 0.000 0.914 85 V HN 1.179 nan 8.190 nan 0.000 0.487 86 G N 3.652 112.467 108.800 0.024 0.000 2.234 86 G HA2 -0.190 3.770 3.960 -0.000 0.000 0.235 86 G HA3 -0.190 3.770 3.960 -0.000 0.000 0.235 86 G C -0.011 174.908 174.900 0.031 0.000 0.997 86 G CA 0.063 45.177 45.100 0.023 0.000 0.623 86 G HN 0.662 nan 8.290 nan 0.000 0.514 87 D N 1.341 121.764 120.400 0.039 0.000 2.341 87 D HA 0.522 5.162 4.640 -0.000 0.000 0.245 87 D C 1.111 177.452 176.300 0.068 0.000 1.106 87 D CA 0.695 54.725 54.000 0.050 0.000 0.905 87 D CB 1.407 42.239 40.800 0.053 0.000 1.202 87 D HN 0.565 nan 8.370 nan 0.000 0.426 88 S N 0.954 116.701 115.700 0.079 0.000 2.603 88 S HA 0.163 4.633 4.470 -0.000 0.000 0.268 88 S C 1.439 176.129 174.600 0.149 0.000 1.317 88 S CA -0.666 57.599 58.200 0.107 0.000 1.012 88 S CB 0.758 64.018 63.200 0.101 0.000 0.926 88 S HN 0.427 nan 8.310 nan 0.000 0.539 89 L N 1.069 122.413 121.223 0.201 0.000 2.191 89 L HA -0.059 4.281 4.340 -0.000 0.000 0.212 89 L C 2.385 179.439 176.870 0.307 0.000 1.103 89 L CA 0.742 55.742 54.840 0.267 0.000 0.769 89 L CB -0.611 41.631 42.059 0.305 0.000 0.908 89 L HN 0.743 nan 8.230 nan 0.000 0.438 90 L N -0.213 121.193 121.223 0.306 0.000 1.994 90 L HA -0.239 4.101 4.340 -0.000 0.000 0.208 90 L C 2.086 179.071 176.870 0.193 0.000 1.071 90 L CA 1.921 56.958 54.840 0.327 0.000 0.745 90 L CB -0.778 41.417 42.059 0.228 0.000 0.892 90 L HN 0.225 nan 8.230 nan 0.000 0.431 91 D N -0.643 119.839 120.400 0.138 0.000 2.158 91 D HA -0.198 4.442 4.640 -0.000 0.000 0.197 91 D C 2.314 178.657 176.300 0.073 0.000 0.995 91 D CA 1.760 55.814 54.000 0.089 0.000 0.846 91 D CB -0.323 40.521 40.800 0.074 0.000 0.941 91 D HN 0.323 nan 8.370 nan 0.000 0.456 92 V N 0.702 120.674 119.914 0.097 0.000 2.295 92 V HA -0.206 3.914 4.120 -0.000 0.000 0.246 92 V C 2.713 178.793 176.094 -0.024 0.000 1.049 92 V CA 1.027 63.370 62.300 0.072 0.000 1.024 92 V CB -0.458 31.466 31.823 0.168 0.000 0.648 92 V HN 0.055 nan 8.190 nan 0.000 0.447 93 V N -0.313 119.561 119.914 -0.066 0.000 2.332 93 V HA -0.228 3.892 4.120 -0.000 0.000 0.248 93 V C 2.356 178.380 176.094 -0.117 0.000 1.055 93 V CA 2.029 64.184 62.300 -0.242 0.000 1.038 93 V CB -0.450 31.191 31.823 -0.303 0.000 0.651 93 V HN 0.401 nan 8.190 nan 0.000 0.450 94 V N -0.024 119.882 119.914 -0.013 0.000 2.302 94 V HA -0.139 3.981 4.120 -0.000 0.000 0.243 94 V C 2.945 179.033 176.094 -0.010 0.000 1.036 94 V CA 2.129 64.432 62.300 0.005 0.000 1.020 94 V CB -0.997 30.852 31.823 0.043 0.000 0.657 94 V HN 0.692 nan 8.190 nan 0.000 0.453 95 E N 0.193 120.392 120.200 -0.001 0.000 2.204 95 E HA -0.260 4.090 4.350 -0.000 0.000 0.195 95 E C 1.571 178.160 176.600 -0.018 0.000 0.990 95 E CA 1.784 58.183 56.400 -0.002 0.000 0.821 95 E CB -0.901 28.805 29.700 0.010 0.000 0.750 95 E HN 0.861 nan 8.360 nan 0.000 0.477 96 N N -0.928 117.748 118.700 -0.040 0.000 2.230 96 N HA 0.218 4.958 4.740 -0.000 0.000 0.202 96 N C 0.604 176.069 175.510 -0.074 0.000 1.119 96 N CA 0.482 53.499 53.050 -0.054 0.000 0.851 96 N CB 0.364 38.813 38.487 -0.064 0.000 0.990 96 N HN 0.592 nan 8.380 nan 0.000 0.497 97 N N 0.994 119.651 118.700 -0.071 0.000 2.705 97 N HA -0.187 4.553 4.740 -0.000 0.000 0.255 97 N C -0.183 175.268 175.510 -0.099 0.000 1.008 97 N CA 0.688 53.697 53.050 -0.068 0.000 0.742 97 N CB -2.302 36.159 38.487 -0.043 0.000 0.906 97 N HN 0.210 nan 8.380 nan 0.000 0.541 98 L N -0.848 120.280 121.223 -0.159 0.000 2.436 98 L HA 0.331 4.671 4.340 -0.000 0.000 0.265 98 L C 1.049 177.817 176.870 -0.170 0.000 1.168 98 L CA -0.604 54.109 54.840 -0.211 0.000 0.815 98 L CB 1.030 42.852 42.059 -0.395 0.000 1.109 98 L HN 0.416 nan 8.230 nan 0.000 0.462 99 D N 2.746 123.058 120.400 -0.147 0.000 2.934 99 D HA 0.211 4.851 4.640 -0.000 0.000 0.237 99 D C -0.410 175.829 176.300 -0.102 0.000 1.158 99 D CA 0.141 54.082 54.000 -0.098 0.000 0.971 99 D CB -0.487 40.270 40.800 -0.071 0.000 1.123 99 D HN 0.219 nan 8.370 nan 0.000 0.467 100 I N 1.527 122.025 120.570 -0.120 0.000 2.390 100 I HA 0.180 4.350 4.170 -0.000 0.000 0.283 100 I C -0.226 175.893 176.117 0.004 0.000 1.016 100 I CA -1.010 60.236 61.300 -0.090 0.000 1.151 100 I CB 1.390 39.261 38.000 -0.214 0.000 1.293 100 I HN -0.184 nan 8.210 nan 0.000 0.458 101 D N 5.252 125.667 120.400 0.025 0.000 2.351 101 D HA 0.330 4.970 4.640 -0.000 0.000 0.251 101 D C 1.230 177.581 176.300 0.085 0.000 1.137 101 D CA 0.621 54.647 54.000 0.043 0.000 0.879 101 D CB 1.507 42.321 40.800 0.024 0.000 1.181 101 D HN 0.871 nan 8.370 nan 0.000 0.448 102 G N 1.743 110.593 108.800 0.083 0.000 2.205 102 G HA2 -0.303 3.657 3.960 -0.000 0.000 0.261 102 G HA3 -0.303 3.657 3.960 -0.000 0.000 0.261 102 G C 0.295 175.263 174.900 0.112 0.000 0.980 102 G CA -0.177 44.971 45.100 0.080 0.000 0.632 102 G HN 0.483 nan 8.290 nan 0.000 0.533 103 F N 2.033 121.990 119.950 0.011 0.000 2.506 103 F HA 0.439 4.966 4.527 -0.000 0.000 0.371 103 F C 1.335 177.150 175.800 0.025 0.000 1.078 103 F CA 1.274 59.288 58.000 0.024 0.000 1.195 103 F CB 0.627 39.633 39.000 0.011 0.000 1.099 103 F HN 1.131 nan 8.300 nan 0.000 0.548 104 G N 4.262 112.877 108.800 -0.308 0.000 2.255 104 G HA2 -0.186 3.774 3.960 -0.000 0.000 0.239 104 G HA3 -0.186 3.774 3.960 -0.000 0.000 0.239 104 G C 0.800 175.666 174.900 -0.057 0.000 1.083 104 G CA 0.129 45.123 45.100 -0.176 0.000 0.826 104 G HN 1.270 nan 8.290 nan 0.000 0.493 105 A N -0.388 122.397 122.820 -0.059 0.000 1.908 105 A HA -0.069 4.251 4.320 -0.000 0.000 0.218 105 A C 2.793 180.365 177.584 -0.019 0.000 1.181 105 A CA 2.688 54.711 52.037 -0.024 0.000 0.627 105 A CB -0.979 18.008 19.000 -0.021 0.000 0.818 105 A HN 2.081 nan 8.150 nan 0.000 0.445 106 C N -1.000 118.281 119.300 -0.031 0.000 2.539 106 C HA 0.361 4.821 4.460 -0.000 0.000 0.271 106 C C 0.786 175.770 174.990 -0.011 0.000 1.412 106 C CA 0.344 59.351 59.018 -0.019 0.000 1.729 106 C CB -1.813 25.914 27.740 -0.022 0.000 1.739 106 C HN 0.653 nan 8.230 nan 0.000 0.570 107 E N 0.181 120.376 120.200 -0.008 0.000 2.476 107 E HA -0.172 4.178 4.350 -0.000 0.000 0.251 107 E C 1.022 177.627 176.600 0.008 0.000 1.130 107 E CA 0.669 57.073 56.400 0.006 0.000 0.736 107 E CB -1.776 27.931 29.700 0.011 0.000 1.298 107 E HN 1.425 nan 8.360 nan 0.000 0.400 108 G N 0.053 108.852 108.800 -0.002 0.000 2.182 108 G HA2 -0.357 3.603 3.960 -0.000 0.000 0.248 108 G HA3 -0.357 3.603 3.960 -0.000 0.000 0.248 108 G C 0.467 175.369 174.900 0.005 0.000 1.042 108 G CA 0.788 45.892 45.100 0.006 0.000 0.775 108 G HN 0.668 nan 8.290 nan 0.000 0.501 109 T N -1.872 112.681 114.554 -0.002 0.000 3.223 109 T HA 0.541 4.891 4.350 -0.000 0.000 0.259 109 T C 1.173 175.870 174.700 -0.005 0.000 1.015 109 T CA 0.311 62.410 62.100 -0.002 0.000 0.908 109 T CB 0.071 68.939 68.868 -0.001 0.000 1.054 109 T HN 1.265 nan 8.240 nan 0.000 0.567 110 L N -0.134 121.085 121.223 -0.008 0.000 3.660 110 L HA -0.256 4.084 4.340 -0.000 0.000 0.440 110 L C 1.101 177.964 176.870 -0.012 0.000 1.262 110 L CA 0.482 55.315 54.840 -0.010 0.000 0.837 110 L CB -1.509 40.546 42.059 -0.007 0.000 1.689 110 L HN 0.609 nan 8.230 nan 0.000 0.890 111 A N -1.577 121.234 122.820 -0.015 0.000 2.600 111 A HA 0.442 4.762 4.320 -0.000 0.000 0.252 111 A C 0.510 178.084 177.584 -0.017 0.000 1.200 111 A CA 0.412 52.441 52.037 -0.013 0.000 0.981 111 A CB 0.261 19.255 19.000 -0.010 0.000 1.207 111 A HN 0.645 nan 8.150 nan 0.000 0.577 112 C N -3.174 116.111 119.300 -0.025 0.000 3.157 112 C HA 0.862 5.322 4.460 -0.000 0.000 0.368 112 C C 0.726 175.697 174.990 -0.032 0.000 1.623 112 C CA 0.084 59.085 59.018 -0.028 0.000 1.530 112 C CB 1.270 28.986 27.740 -0.039 0.000 2.152 112 C HN 0.118 nan 8.230 nan 0.000 0.456 113 S N -0.421 115.263 115.700 -0.027 0.000 2.754 113 S HA 0.115 4.585 4.470 -0.000 0.000 0.247 113 S C 1.136 175.728 174.600 -0.014 0.000 1.031 113 S CA 0.485 58.672 58.200 -0.022 0.000 1.014 113 S CB -0.031 63.162 63.200 -0.012 0.000 0.918 113 S HN 1.012 nan 8.310 nan 0.000 0.519 114 T N -1.294 113.213 114.554 -0.079 0.000 3.067 114 T HA -0.053 4.297 4.350 -0.000 0.000 0.257 114 T C 1.828 176.284 174.700 -0.406 0.000 1.105 114 T CA 0.749 62.774 62.100 -0.125 0.000 1.104 114 T CB -0.863 67.935 68.868 -0.116 0.000 0.925 114 T HN 0.620 nan 8.240 nan 0.000 0.498 115 C N 1.148 120.141 119.300 -0.512 0.000 2.551 115 C HA 0.313 4.773 4.460 -0.000 0.000 0.284 115 C C 1.221 176.141 174.990 -0.117 0.000 1.329 115 C CA -1.519 56.974 59.018 -0.877 0.000 1.683 115 C CB -2.882 24.571 27.740 -0.479 0.000 1.730 115 C HN 0.668 nan 8.230 nan 0.000 0.591 116 H N 1.106 120.147 119.070 -0.049 0.000 3.167 116 H HA 0.324 4.880 4.556 -0.000 0.000 0.306 116 H C -0.618 174.862 175.328 0.254 0.000 0.965 116 H CA 0.346 56.468 56.048 0.124 0.000 1.408 116 H CB 0.245 30.069 29.762 0.103 0.000 1.406 116 H HN 0.526 nan 8.280 nan 0.000 0.576 117 L N 5.943 127.384 121.223 0.363 0.000 2.393 117 L HA 0.421 4.761 4.340 -0.000 0.000 0.260 117 L C -0.615 176.314 176.870 0.097 0.000 1.002 117 L CA -0.951 53.947 54.840 0.097 0.000 0.818 117 L CB 2.345 44.418 42.059 0.024 0.000 1.369 117 L HN 0.587 nan 8.230 nan 0.000 0.412 118 I N 1.044 121.536 120.570 -0.131 0.000 2.404 118 I HA 0.415 4.585 4.170 -0.000 0.000 0.293 118 I C -0.985 175.038 176.117 -0.155 0.000 0.992 118 I CA -0.245 61.052 61.300 -0.006 0.000 1.149 118 I CB 1.510 39.473 38.000 -0.062 0.000 1.315 118 I HN 0.283 nan 8.210 nan 0.000 0.446 119 F N 3.116 123.067 119.950 0.001 0.000 2.523 119 F HA 0.389 4.916 4.527 -0.000 0.000 0.329 119 F C 0.635 176.416 175.800 -0.032 0.000 1.061 119 F CA -0.809 57.190 58.000 -0.000 0.000 0.967 119 F CB 1.203 40.258 39.000 0.090 0.000 1.218 119 F HN 0.378 nan 8.300 nan 0.000 0.480 120 E N 1.175 121.451 120.200 0.126 0.000 2.398 120 E HA -0.047 4.303 4.350 -0.000 0.000 0.263 120 E C 0.005 176.643 176.600 0.064 0.000 1.046 120 E CA -0.196 56.236 56.400 0.054 0.000 0.908 120 E CB 0.587 30.287 29.700 -0.001 0.000 0.963 120 E HN 0.556 nan 8.360 nan 0.000 0.431 121 D N 1.880 122.332 120.400 0.086 0.000 2.177 121 D HA -0.255 4.385 4.640 -0.000 0.000 0.189 121 D C 1.768 178.147 176.300 0.132 0.000 1.002 121 D CA 1.777 55.844 54.000 0.111 0.000 0.845 121 D CB -0.410 40.461 40.800 0.118 0.000 0.960 121 D HN 0.659 nan 8.370 nan 0.000 0.447 122 H N -0.041 119.087 119.070 0.098 0.000 2.491 122 H HA -0.016 4.540 4.556 -0.000 0.000 0.290 122 H C 1.976 177.355 175.328 0.084 0.000 1.050 122 H CA 0.537 56.633 56.048 0.079 0.000 1.309 122 H CB -0.139 29.655 29.762 0.054 0.000 1.392 122 H HN 0.143 nan 8.280 nan 0.000 0.554 123 I N 0.781 121.060 120.570 -0.485 0.000 2.277 123 I HA -0.205 3.965 4.170 -0.000 0.000 0.243 123 I C 2.504 178.577 176.117 -0.074 0.000 1.094 123 I CA 0.707 61.861 61.300 -0.243 0.000 1.393 123 I CB -1.427 36.472 38.000 -0.168 0.000 1.078 123 I HN 0.156 nan 8.210 nan 0.000 0.417 124 Y N 2.246 122.476 120.300 -0.117 0.000 2.114 124 Y HA -0.318 4.232 4.550 -0.000 0.000 0.282 124 Y C 2.719 178.552 175.900 -0.111 0.000 1.165 124 Y CA 2.401 60.418 58.100 -0.139 0.000 1.148 124 Y CB -0.371 38.063 38.460 -0.044 0.000 0.972 124 Y HN 0.281 nan 8.280 nan 0.000 0.504 125 E N -0.201 120.026 120.200 0.045 0.000 2.219 125 E HA -0.237 4.113 4.350 -0.000 0.000 0.198 125 E C 1.301 177.839 176.600 -0.104 0.000 0.998 125 E CA 1.483 57.874 56.400 -0.015 0.000 0.818 125 E CB 0.034 29.777 29.700 0.072 0.000 0.741 125 E HN 0.261 nan 8.360 nan 0.000 0.477 126 K N -0.049 120.287 120.400 -0.108 0.000 2.358 126 K HA 0.200 4.519 4.320 -0.000 0.000 0.197 126 K C 0.399 176.912 176.600 -0.144 0.000 1.025 126 K CA -0.026 56.204 56.287 -0.095 0.000 1.104 126 K CB 0.258 32.734 32.500 -0.041 0.000 0.855 126 K HN 0.194 nan 8.250 nan 0.000 0.531 127 L N 1.855 122.934 121.223 -0.241 0.000 2.452 127 L HA 0.055 4.395 4.340 -0.000 0.000 0.267 127 L C 0.308 177.049 176.870 -0.215 0.000 1.188 127 L CA -0.331 54.350 54.840 -0.264 0.000 0.821 127 L CB 0.296 42.102 42.059 -0.422 0.000 1.102 127 L HN -0.001 nan 8.230 nan 0.000 0.470 128 D N 1.367 121.668 120.400 -0.164 0.000 2.472 128 D HA 0.146 4.786 4.640 -0.000 0.000 0.237 128 D C 0.251 176.467 176.300 -0.140 0.000 1.141 128 D CA 0.094 54.020 54.000 -0.123 0.000 0.875 128 D CB 0.861 41.608 40.800 -0.088 0.000 1.192 128 D HN 0.603 nan 8.370 nan 0.000 0.450 129 A N 2.829 125.582 122.820 -0.112 0.000 2.587 129 A HA -0.011 4.309 4.320 -0.000 0.000 0.235 129 A C 0.614 178.142 177.584 -0.093 0.000 1.044 129 A CA -0.069 51.906 52.037 -0.104 0.000 0.754 129 A CB -0.105 18.852 19.000 -0.072 0.000 0.968 129 A HN 0.684 nan 8.150 nan 0.000 0.509 130 I N 3.111 123.624 120.570 -0.095 0.000 2.533 130 I HA 0.188 4.358 4.170 -0.000 0.000 0.284 130 I C 1.220 177.309 176.117 -0.047 0.000 1.109 130 I CA 0.101 61.358 61.300 -0.072 0.000 1.412 130 I CB 0.702 38.663 38.000 -0.065 0.000 1.396 130 I HN 0.884 nan 8.210 nan 0.000 0.543 131 T N 2.366 116.897 114.554 -0.039 0.000 2.828 131 T HA 0.111 4.461 4.350 -0.000 0.000 0.290 131 T C 0.918 175.604 174.700 -0.022 0.000 1.019 131 T CA -0.538 61.546 62.100 -0.028 0.000 1.031 131 T CB 1.029 69.883 68.868 -0.023 0.000 1.001 131 T HN 0.602 nan 8.240 nan 0.000 0.531 132 D N 0.354 120.743 120.400 -0.018 0.000 2.104 132 D HA -0.104 4.536 4.640 -0.000 0.000 0.194 132 D C 1.959 178.251 176.300 -0.014 0.000 0.994 132 D CA 1.356 55.348 54.000 -0.015 0.000 0.830 132 D CB -0.137 40.655 40.800 -0.012 0.000 0.959 132 D HN 0.767 nan 8.370 nan 0.000 0.452 133 E N 0.501 120.693 120.200 -0.013 0.000 2.033 133 E HA -0.238 4.112 4.350 -0.000 0.000 0.199 133 E C 2.027 178.620 176.600 -0.013 0.000 1.011 133 E CA 1.161 57.554 56.400 -0.012 0.000 0.815 133 E CB -0.063 29.631 29.700 -0.010 0.000 0.755 133 E HN 0.354 nan 8.360 nan 0.000 0.451 134 E N 0.494 120.685 120.200 -0.014 0.000 2.085 134 E HA -0.257 4.093 4.350 -0.000 0.000 0.194 134 E C 1.927 178.518 176.600 -0.016 0.000 0.994 134 E CA 1.487 57.879 56.400 -0.014 0.000 0.801 134 E CB -0.082 29.608 29.700 -0.016 0.000 0.743 134 E HN 0.072 nan 8.360 nan 0.000 0.453 135 N N 0.540 119.230 118.700 -0.017 0.000 2.166 135 N HA -0.160 4.580 4.740 -0.000 0.000 0.186 135 N C 1.366 176.866 175.510 -0.018 0.000 1.019 135 N CA 1.604 54.644 53.050 -0.016 0.000 0.856 135 N CB -0.051 38.427 38.487 -0.014 0.000 0.993 135 N HN 0.182 nan 8.380 nan 0.000 0.426 136 D N -0.301 120.090 120.400 -0.015 0.000 2.116 136 D HA -0.164 4.476 4.640 -0.000 0.000 0.193 136 D C 1.747 178.037 176.300 -0.018 0.000 0.998 136 D CA 1.072 55.063 54.000 -0.014 0.000 0.836 136 D CB -0.122 40.671 40.800 -0.011 0.000 0.951 136 D HN 0.345 nan 8.370 nan 0.000 0.449 137 M N -0.201 119.387 119.600 -0.020 0.000 2.288 137 M HA -0.018 4.462 4.480 -0.000 0.000 0.266 137 M C 2.157 178.433 176.300 -0.039 0.000 1.072 137 M CA 0.429 55.715 55.300 -0.024 0.000 1.132 137 M CB -0.767 31.821 32.600 -0.021 0.000 1.386 137 M HN 0.040 nan 8.290 nan 0.000 0.432 138 L N 0.987 122.184 121.223 -0.043 0.000 2.201 138 L HA -0.130 4.210 4.340 -0.000 0.000 0.212 138 L C 1.651 178.470 176.870 -0.085 0.000 1.105 138 L CA 1.774 56.569 54.840 -0.074 0.000 0.775 138 L CB -0.771 41.259 42.059 -0.048 0.000 0.913 138 L HN 0.151 nan 8.230 nan 0.000 0.440 139 D N -0.443 119.927 120.400 -0.050 0.000 2.178 139 D HA -0.146 4.494 4.640 -0.000 0.000 0.201 139 D C 1.996 178.271 176.300 -0.042 0.000 0.980 139 D CA 1.279 55.253 54.000 -0.042 0.000 0.842 139 D CB -0.017 40.769 40.800 -0.025 0.000 0.948 139 D HN 0.375 nan 8.370 nan 0.000 0.472 140 L N 0.121 121.323 121.223 -0.035 0.000 2.591 140 L HA 0.207 4.547 4.340 -0.000 0.000 0.228 140 L C 0.873 177.737 176.870 -0.009 0.000 1.133 140 L CA -0.413 54.420 54.840 -0.012 0.000 0.880 140 L CB -0.138 41.919 42.059 -0.003 0.000 1.033 140 L HN -0.133 nan 8.230 nan 0.000 0.450 141 A N -0.195 122.580 122.820 -0.075 0.000 2.488 141 A HA 0.013 4.333 4.320 -0.000 0.000 0.249 141 A C -0.638 176.950 177.584 0.006 0.000 1.083 141 A CA -0.031 51.943 52.037 -0.106 0.000 0.768 141 A CB -0.231 18.475 19.000 -0.491 0.000 1.017 141 A HN 0.251 nan 8.150 nan 0.000 0.496 142 Y N 2.101 122.421 120.300 0.033 0.000 2.377 142 Y HA 0.390 4.940 4.550 -0.000 0.000 0.330 142 Y C 1.278 177.262 175.900 0.139 0.000 1.108 142 Y CA 0.805 58.947 58.100 0.069 0.000 1.308 142 Y CB 0.543 39.047 38.460 0.072 0.000 1.216 142 Y HN 1.453 nan 8.280 nan 0.000 0.518 143 G N 5.393 113.845 108.800 -0.581 0.000 2.225 143 G HA2 -0.308 3.652 3.960 -0.000 0.000 0.264 143 G HA3 -0.308 3.652 3.960 -0.000 0.000 0.264 143 G C -0.422 174.479 174.900 0.003 0.000 1.060 143 G CA 0.002 44.913 45.100 -0.316 0.000 0.833 143 G HN 0.834 nan 8.290 nan 0.000 0.498 144 L N 1.799 122.991 121.223 -0.052 0.000 2.540 144 L HA 0.556 4.896 4.340 -0.000 0.000 0.276 144 L C 1.092 177.971 176.870 0.015 0.000 1.212 144 L CA 1.266 56.089 54.840 -0.030 0.000 0.893 144 L CB 0.483 42.484 42.059 -0.097 0.000 1.138 144 L HN 0.705 nan 8.230 nan 0.000 0.491 145 T N -0.014 114.584 114.554 0.074 0.000 2.926 145 T HA 0.447 4.796 4.350 -0.000 0.000 0.289 145 T C 0.367 175.059 174.700 -0.013 0.000 1.054 145 T CA -0.101 62.014 62.100 0.025 0.000 1.015 145 T CB 1.283 70.170 68.868 0.031 0.000 1.167 145 T HN 0.638 nan 8.240 nan 0.000 0.526 146 D N -0.510 119.848 120.400 -0.071 0.000 2.338 146 D HA 0.046 4.686 4.640 -0.000 0.000 0.239 146 D C 0.952 176.995 176.300 -0.430 0.000 1.095 146 D CA -0.104 53.813 54.000 -0.139 0.000 0.888 146 D CB 0.023 40.761 40.800 -0.103 0.000 0.899 146 D HN 0.385 nan 8.370 nan 0.000 0.525 147 R N -0.141 120.132 120.500 -0.379 0.000 2.600 147 R HA 0.255 4.595 4.340 -0.000 0.000 0.392 147 R C -0.282 176.009 176.300 -0.015 0.000 1.032 147 R CA -0.294 55.427 56.100 -0.632 0.000 1.139 147 R CB 0.545 30.655 30.300 -0.317 0.000 1.400 147 R HN -0.009 nan 8.270 nan 0.000 0.566 148 S N 1.505 117.292 115.700 0.146 0.000 2.562 148 S HA 0.508 4.978 4.470 -0.000 0.000 0.275 148 S C 0.216 175.050 174.600 0.390 0.000 1.281 148 S CA -0.349 58.075 58.200 0.374 0.000 1.045 148 S CB 1.474 64.890 63.200 0.360 0.000 0.962 148 S HN 0.062 nan 8.310 nan 0.000 0.503 149 R N 0.922 121.697 120.500 0.458 0.000 2.781 149 R HA 0.430 4.770 4.340 -0.000 0.000 0.269 149 R C -1.343 175.159 176.300 0.338 0.000 1.025 149 R CA -0.816 55.446 56.100 0.270 0.000 0.914 149 R CB 0.756 31.076 30.300 0.033 0.000 1.236 149 R HN 0.523 nan 8.270 nan 0.000 0.465 150 L N 1.416 122.752 121.223 0.188 0.000 2.261 150 L HA 0.252 4.592 4.340 -0.000 0.000 0.289 150 L C 1.647 178.642 176.870 0.209 0.000 1.059 150 L CA -0.108 54.833 54.840 0.167 0.000 0.816 150 L CB 1.253 43.350 42.059 0.064 0.000 1.191 150 L HN 0.921 nan 8.230 nan 0.000 0.431 151 G N 1.941 110.923 108.800 0.303 0.000 2.501 151 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.220 151 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.220 151 G C 1.386 176.448 174.900 0.270 0.000 1.114 151 G CA 0.956 46.290 45.100 0.390 0.000 0.757 151 G HN 0.854 nan 8.290 nan 0.000 0.559 152 C N -1.492 117.908 119.300 0.166 0.000 2.618 152 C HA 0.331 4.791 4.460 -0.000 0.000 0.264 152 C C 1.974 177.013 174.990 0.082 0.000 1.334 152 C CA -0.096 58.992 59.018 0.118 0.000 1.731 152 C CB -0.013 27.762 27.740 0.058 0.000 1.852 152 C HN 0.302 nan 8.230 nan 0.000 0.566 153 Q N 0.726 120.571 119.800 0.074 0.000 2.356 153 Q HA 0.347 4.687 4.340 -0.000 0.000 0.205 153 Q C 0.224 176.242 176.000 0.031 0.000 0.901 153 Q CA 0.408 56.234 55.803 0.038 0.000 0.938 153 Q CB 0.430 29.176 28.738 0.014 0.000 1.081 153 Q HN 0.576 nan 8.270 nan 0.000 0.517 154 I N 0.979 121.591 120.570 0.069 0.000 2.304 154 I HA 0.137 4.307 4.170 -0.000 0.000 0.291 154 I C -0.018 176.148 176.117 0.081 0.000 1.018 154 I CA -1.026 60.302 61.300 0.048 0.000 1.260 154 I CB 0.515 38.563 38.000 0.079 0.000 1.390 154 I HN -0.070 nan 8.210 nan 0.000 0.475 155 C N 6.757 126.082 119.300 0.041 0.000 2.365 155 C HA 0.462 4.922 4.460 -0.000 0.000 0.351 155 C C 0.770 175.786 174.990 0.044 0.000 1.240 155 C CA -0.835 58.211 59.018 0.047 0.000 2.062 155 C CB 0.939 28.695 27.740 0.026 0.000 2.387 155 C HN 0.549 nan 8.230 nan 0.000 0.537 156 L N 3.841 125.096 121.223 0.053 0.000 2.462 156 L HA 0.275 4.615 4.340 -0.000 0.000 0.272 156 L C 0.934 177.821 176.870 0.027 0.000 1.166 156 L CA 0.605 55.472 54.840 0.045 0.000 0.880 156 L CB 0.287 42.373 42.059 0.044 0.000 1.142 156 L HN 0.857 nan 8.230 nan 0.000 0.473 157 T N -1.381 113.186 114.554 0.022 0.000 2.932 157 T HA 0.163 4.513 4.350 -0.000 0.000 0.289 157 T C 0.791 175.502 174.700 0.019 0.000 1.039 157 T CA -0.897 61.213 62.100 0.016 0.000 1.024 157 T CB 2.111 70.984 68.868 0.009 0.000 1.090 157 T HN 0.297 nan 8.240 nan 0.000 0.496 158 K N 0.895 121.305 120.400 0.017 0.000 2.160 158 K HA -0.108 4.212 4.320 -0.000 0.000 0.206 158 K C 2.561 179.176 176.600 0.025 0.000 1.047 158 K CA 1.923 58.221 56.287 0.018 0.000 0.930 158 K CB -1.279 31.230 32.500 0.015 0.000 0.720 158 K HN 0.877 nan 8.250 nan 0.000 0.450 159 S N -0.542 115.176 115.700 0.031 0.000 2.561 159 S HA 0.027 4.497 4.470 -0.000 0.000 0.225 159 S C 1.677 176.315 174.600 0.064 0.000 0.977 159 S CA 0.949 59.178 58.200 0.048 0.000 0.926 159 S CB -0.282 62.949 63.200 0.051 0.000 0.769 159 S HN 0.460 nan 8.310 nan 0.000 0.533 160 M N 1.380 121.006 119.600 0.044 0.000 2.561 160 M HA 0.190 4.670 4.480 -0.000 0.000 0.238 160 M C 0.217 176.534 176.300 0.029 0.000 1.131 160 M CA -0.034 55.290 55.300 0.041 0.000 1.046 160 M CB -0.330 32.290 32.600 0.033 0.000 1.532 160 M HN 0.166 nan 8.290 nan 0.000 0.497 161 D N 1.754 122.170 120.400 0.027 0.000 2.533 161 D HA -0.097 4.543 4.640 -0.000 0.000 0.236 161 D C 0.461 176.772 176.300 0.019 0.000 1.137 161 D CA 1.157 55.162 54.000 0.008 0.000 0.867 161 D CB 0.308 41.117 40.800 0.014 0.000 1.170 161 D HN 0.187 nan 8.370 nan 0.000 0.474 162 N N 1.281 119.962 118.700 -0.031 0.000 2.800 162 N HA -0.210 4.530 4.740 -0.000 0.000 0.250 162 N C -0.009 175.566 175.510 0.108 0.000 1.078 162 N CA 0.945 54.005 53.050 0.017 0.000 0.804 162 N CB -1.493 37.062 38.487 0.113 0.000 1.135 162 N HN 0.661 nan 8.380 nan 0.000 0.565 163 M N -0.933 118.688 119.600 0.035 0.000 2.226 163 M HA 0.303 4.783 4.480 -0.000 0.000 0.324 163 M C 0.043 176.349 176.300 0.009 0.000 1.112 163 M CA 0.451 55.775 55.300 0.042 0.000 1.176 163 M CB 0.640 33.237 32.600 -0.006 0.000 1.430 163 M HN -0.043 nan 8.290 nan 0.000 0.462 164 T N 2.730 117.279 114.554 -0.008 0.000 2.792 164 T HA 0.614 4.964 4.350 -0.000 0.000 0.280 164 T C -0.406 174.161 174.700 -0.221 0.000 0.990 164 T CA -0.828 61.230 62.100 -0.071 0.000 0.960 164 T CB 1.407 70.268 68.868 -0.012 0.000 0.939 164 T HN 0.674 nan 8.240 nan 0.000 0.439 165 V N 1.587 121.261 119.914 -0.400 0.000 2.715 165 V HA 0.784 4.904 4.120 -0.000 0.000 0.310 165 V C -0.325 175.563 176.094 -0.342 0.000 1.054 165 V CA -1.377 60.606 62.300 -0.529 0.000 0.928 165 V CB 1.817 33.121 31.823 -0.864 0.000 1.007 165 V HN 0.844 nan 8.190 nan 0.000 0.437 166 R N 2.354 122.697 120.500 -0.262 0.000 2.514 166 R HA 0.733 5.073 4.340 -0.000 0.000 0.301 166 R C -1.332 174.901 176.300 -0.112 0.000 0.962 166 R CA -0.623 55.394 56.100 -0.137 0.000 0.882 166 R CB 2.031 32.272 30.300 -0.099 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 -0.036 0.000 2.389 167 V HA 0.286 4.406 4.120 -0.000 0.000 0.264 167 V C -1.809 174.272 176.094 -0.022 0.000 1.049 167 V CA -1.459 60.843 62.300 0.004 0.000 0.932 167 V CB 0.640 32.487 31.823 0.040 0.000 1.011 167 V HN 0.806 nan 8.190 nan 0.000 0.475 168 P HA 0.246 nan 4.420 nan 0.000 0.276 168 P C -0.249 177.080 177.300 0.048 0.000 1.244 168 P CA -0.623 62.443 63.100 -0.056 0.000 0.801 168 P CB 0.785 32.366 31.700 -0.199 0.000 1.006 169 E N 0.285 120.539 120.200 0.090 0.000 2.404 169 E HA 0.213 4.563 4.350 -0.000 0.000 0.261 169 E C 0.001 176.711 176.600 0.184 0.000 1.074 169 E CA -0.597 55.873 56.400 0.118 0.000 0.917 169 E CB -0.025 29.744 29.700 0.115 0.000 0.965 169 E HN 0.482 nan 8.360 nan 0.000 0.433 170 T N -0.702 113.906 114.554 0.090 0.000 2.847 170 T HA 0.084 4.434 4.350 -0.000 0.000 0.279 170 T C 1.005 175.548 174.700 -0.262 0.000 0.984 170 T CA -0.373 61.739 62.100 0.021 0.000 0.988 170 T CB 1.530 70.395 68.868 -0.004 0.000 1.040 170 T HN 0.438 nan 8.240 nan 0.000 0.528 171 V N 1.235 120.815 119.914 -0.556 0.000 2.392 171 V HA -0.080 4.040 4.120 -0.000 0.000 0.249 171 V C 2.766 178.600 176.094 -0.433 0.000 1.059 171 V CA 2.615 64.339 62.300 -0.959 0.000 1.051 171 V CB -1.412 30.010 31.823 -0.668 0.000 0.658 171 V HN 1.066 nan 8.190 nan 0.000 0.455 172 A N -0.616 122.067 122.820 -0.230 0.000 1.930 172 A HA -0.187 4.132 4.320 -0.000 0.000 0.217 172 A C 1.958 179.485 177.584 -0.096 0.000 1.175 172 A CA 1.684 53.644 52.037 -0.128 0.000 0.627 172 A CB -0.645 18.310 19.000 -0.075 0.000 0.815 172 A HN 0.631 nan 8.150 nan 0.000 0.443 173 D N 0.396 120.747 120.400 -0.080 0.000 2.144 173 D HA -0.092 4.548 4.640 -0.000 0.000 0.199 173 D C 2.165 178.443 176.300 -0.036 0.000 0.984 173 D CA 1.516 55.493 54.000 -0.037 0.000 0.834 173 D CB -0.361 40.436 40.800 -0.005 0.000 0.955 173 D HN 0.449 nan 8.370 nan 0.000 0.465 174 A N 1.002 123.779 122.820 -0.072 0.000 1.929 174 A HA -0.124 4.196 4.320 -0.000 0.000 0.216 174 A C 1.541 179.107 177.584 -0.030 0.000 1.176 174 A CA 0.278 52.302 52.037 -0.023 0.000 0.628 174 A CB -0.376 18.619 19.000 -0.009 0.000 0.816 174 A HN 0.106 nan 8.150 nan 0.000 0.444 175 R N 0.422 120.876 120.500 -0.077 0.000 2.585 175 R HA 0.023 4.363 4.340 -0.000 0.000 0.275 175 R C 0.392 176.678 176.300 -0.024 0.000 1.018 175 R CA 0.509 56.577 56.100 -0.053 0.000 1.072 175 R CB 0.244 30.501 30.300 -0.072 0.000 0.953 175 R HN 0.556 nan 8.270 nan 0.000 0.419 176 Q N 1.273 121.066 119.800 -0.011 0.000 2.353 176 Q HA 0.112 4.452 4.340 -0.000 0.000 0.240 176 Q C -0.252 175.745 176.000 -0.005 0.000 0.868 176 Q CA 0.350 56.151 55.803 -0.004 0.000 0.944 176 Q CB 1.059 29.799 28.738 0.004 0.000 1.104 176 Q HN 0.750 nan 8.270 nan 0.000 0.531 177 S N -0.333 115.363 115.700 -0.007 0.000 2.547 177 S HA 0.516 4.986 4.470 -0.000 0.000 0.270 177 S C -0.690 173.905 174.600 -0.008 0.000 1.150 177 S CA -0.876 57.320 58.200 -0.006 0.000 0.850 177 S CB 1.147 64.346 63.200 -0.002 0.000 1.118 177 S HN 0.134 nan 8.310 nan 0.000 0.461 178 I N 2.081 122.646 120.570 -0.009 0.000 2.519 178 I HA 0.264 4.434 4.170 -0.000 0.000 0.287 178 I C -0.077 176.038 176.117 -0.004 0.000 1.047 178 I CA -0.376 60.919 61.300 -0.009 0.000 1.381 178 I CB 0.517 38.511 38.000 -0.009 0.000 1.417 178 I HN 0.618 nan 8.210 nan 0.000 0.540 179 D N 4.325 124.724 120.400 -0.003 0.000 2.329 179 D HA 0.158 4.798 4.640 -0.000 0.000 0.246 179 D C -0.313 175.987 176.300 -0.001 0.000 1.111 179 D CA -0.287 53.713 54.000 -0.000 0.000 0.941 179 D CB 1.507 42.308 40.800 0.002 0.000 1.169 179 D HN 0.037 nan 8.370 nan 0.000 0.441 180 V N 1.544 121.458 119.914 0.000 0.000 2.450 180 V HA 0.234 4.354 4.120 -0.000 0.000 0.281 180 V C 1.157 177.250 176.094 -0.000 0.000 1.019 180 V CA -0.011 62.289 62.300 -0.000 0.000 1.062 180 V CB 0.482 32.305 31.823 -0.000 0.000 0.979 180 V HN 0.552 nan 8.190 nan 0.000 0.477 181 G N 5.716 114.516 108.800 -0.001 0.000 2.370 181 G HA2 0.527 4.487 3.960 -0.000 0.000 0.272 181 G HA3 0.527 4.487 3.960 -0.000 0.000 0.272 181 G C -0.272 174.627 174.900 -0.002 0.000 1.208 181 G CA -0.535 44.565 45.100 -0.001 0.000 0.856 181 G HN 0.808 nan 8.290 nan 0.000 0.500 182 K N 1.147 121.545 120.400 -0.003 0.000 2.464 182 K HA 0.426 4.746 4.320 -0.000 0.000 0.253 182 K C 0.125 176.719 176.600 -0.010 0.000 0.933 182 K CA -0.757 55.526 56.287 -0.006 0.000 0.801 182 K CB 1.742 34.237 32.500 -0.008 0.000 1.271 182 K HN 0.216 nan 8.250 nan 0.000 0.430 183 T N 0.276 114.824 114.554 -0.011 0.000 2.942 183 T HA -0.035 4.315 4.350 -0.000 0.000 0.265 183 T C 0.511 175.188 174.700 -0.038 0.000 1.062 183 T CA 1.180 63.269 62.100 -0.017 0.000 1.139 183 T CB -0.184 68.679 68.868 -0.008 0.000 0.883 183 T HN 0.827 nan 8.240 nan 0.000 0.468 184 S N -0.884 114.791 115.700 -0.041 0.000 2.661 184 S HA 0.815 5.285 4.470 -0.000 0.000 0.268 184 S C -0.332 174.240 174.600 -0.048 0.000 1.162 184 S CA -0.756 57.407 58.200 -0.062 0.000 0.817 184 S CB 1.475 64.611 63.200 -0.107 0.000 1.141 184 S HN 0.280 nan 8.310 nan 0.000 0.477 185 A N 0.718 123.505 122.820 -0.054 0.000 3.696 185 A HA 0.700 5.020 4.320 -0.000 0.000 0.156 185 A C 1.102 178.654 177.584 -0.052 0.000 1.732 185 A CA 0.128 52.142 52.037 -0.038 0.000 1.004 185 A CB -1.170 17.817 19.000 -0.022 0.000 1.799 185 A HN 0.885 nan 8.150 nan 0.000 0.665 186 E N 0.613 120.789 120.200 -0.040 0.000 2.136 186 E HA -0.170 4.180 4.350 -0.000 0.000 0.208 186 E C 0.161 176.709 176.600 -0.087 0.000 1.035 186 E CA 1.920 58.294 56.400 -0.044 0.000 0.838 186 E CB -0.125 29.561 29.700 -0.023 0.000 0.748 186 E HN 0.460 nan 8.360 nan 0.000 0.459 187 N N -0.797 117.807 118.700 -0.160 0.000 2.357 187 N HA 0.439 5.179 4.740 -0.000 0.000 0.284 187 N C -1.426 173.793 175.510 -0.485 0.000 1.236 187 N CA -0.588 52.273 53.050 -0.316 0.000 0.774 187 N CB 2.132 40.367 38.487 -0.419 0.000 1.534 187 N HN -0.034 nan 8.380 nan 0.000 0.478 188 L N 1.634 122.527 121.223 -0.550 0.000 2.386 188 L HA 0.511 4.851 4.340 -0.000 0.000 0.271 188 L C -1.463 174.922 176.870 -0.808 0.000 0.993 188 L CA -0.743 53.727 54.840 -0.617 0.000 0.819 188 L CB 1.226 43.023 42.059 -0.436 0.000 1.294 188 L HN 0.500 nan 8.230 nan 0.000 0.414 189 Y N 4.029 124.080 120.300 -0.415 0.000 2.331 189 Y HA 0.542 5.092 4.550 -0.000 0.000 0.338 189 Y C -0.469 175.188 175.900 -0.405 0.000 0.992 189 Y CA -0.457 57.479 58.100 -0.274 0.000 1.121 189 Y CB 1.229 39.616 38.460 -0.122 0.000 1.184 189 Y HN 0.316 nan 8.280 nan 0.000 0.469 190 F N -0.366 119.665 119.950 0.135 0.000 2.639 190 F HA 0.476 5.003 4.527 -0.000 0.000 0.339 190 F C 0.447 176.289 175.800 0.069 0.000 1.071 190 F CA -1.467 56.579 58.000 0.076 0.000 0.994 190 F CB 0.978 40.002 39.000 0.040 0.000 1.341 190 F HN 0.363 nan 8.300 nan 0.000 0.498 191 Q N 0.000 119.959 119.800 0.265 0.000 2.315 191 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 191 Q CA 0.000 55.892 55.803 0.149 0.000 1.022 191 Q CB 0.000 28.802 28.738 0.107 0.000 1.108 191 Q HN 0.000 nan 8.270 nan 0.000 0.481