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 2j0y_1_C DATA FIRST_RESID 74 DATA SEQUENCE LTGPRTcKDL LDRGHFLSGW HTIYLPDCRP LTVLcDMDTD GGGWTVFQRR DATA SEQUENCE VDGSVDFYRD WATYKQGFGS RLGEFWLGND NIHALTAQGT SELRTDLVDF DATA SEQUENCE EDNYQFAKYR SFKVADEAEK YNLVLGAFVE GSAGDSLTFH NNQSFSTKDQ DATA SEQUENCE DNDLNTGNcA VMFQGAWWYK NcHTSNLNGR YLRGTHGSFA NGINWKSGKG DATA SEQUENCE YNYSYKVSEM KVRPA 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 74 L HA 0.000 nan 4.340 nan 0.000 0.249 74 L C 0.000 176.533 176.870 -0.562 0.000 1.165 74 L CA 0.000 54.609 54.840 -0.385 0.000 0.813 74 L CB 0.000 41.821 42.059 -0.397 0.000 0.961 75 T N 0.536 114.890 114.554 -0.332 0.000 2.891 75 T HA 0.777 5.127 4.350 -0.001 0.000 0.315 75 T C 0.245 174.818 174.700 -0.212 0.000 1.054 75 T CA 0.450 62.386 62.100 -0.273 0.000 0.958 75 T CB 0.261 69.040 68.868 -0.149 0.000 1.008 75 T HN 0.784 nan 8.240 nan 0.000 0.521 76 G N 4.522 113.181 108.800 -0.235 0.000 3.310 76 G HA2 0.687 4.646 3.960 -0.001 0.000 0.174 76 G HA3 0.687 4.646 3.960 -0.001 0.000 0.174 76 G C -2.736 172.192 174.900 0.047 0.000 1.097 76 G CA -0.904 44.162 45.100 -0.056 0.000 0.795 76 G HN 0.578 nan 8.290 nan 0.000 0.670 77 P HA 0.314 nan 4.420 nan 0.000 0.276 77 P C -0.302 177.071 177.300 0.121 0.000 1.235 77 P CA -0.150 62.996 63.100 0.075 0.000 0.772 77 P CB 1.659 33.360 31.700 0.001 0.000 0.871 78 R N 0.954 121.480 120.500 0.043 0.000 2.282 78 R HA 0.178 4.518 4.340 -0.001 0.000 0.195 78 R C 1.011 177.306 176.300 -0.009 0.000 0.909 78 R CA 0.542 56.666 56.100 0.041 0.000 1.039 78 R CB -0.309 30.002 30.300 0.019 0.000 1.015 78 R HN 0.641 nan 8.270 nan 0.000 0.513 79 T N -4.816 109.712 114.554 -0.044 0.000 2.792 79 T HA 0.186 4.536 4.350 -0.001 0.000 0.303 79 T C 0.957 175.588 174.700 -0.114 0.000 1.310 79 T CA -0.742 61.316 62.100 -0.069 0.000 1.007 79 T CB 1.352 70.177 68.868 -0.071 0.000 1.335 79 T HN -0.029 nan 8.240 nan 0.000 0.504 80 c N 0.510 119.037 118.600 -0.122 0.000 2.432 80 c HA 0.076 4.645 4.570 -0.001 0.000 0.280 80 c C 2.653 176.630 174.090 -0.188 0.000 1.353 80 c CA 1.016 57.242 56.329 -0.173 0.000 1.766 80 c CB -1.235 41.199 42.510 -0.127 0.000 1.924 80 c HN 1.054 nan 8.230 nan 0.000 0.509 81 K N 1.694 121.993 120.400 -0.169 0.000 2.057 81 K HA -0.120 4.200 4.320 -0.001 0.000 0.207 81 K C 1.421 177.933 176.600 -0.147 0.000 1.049 81 K CA 1.787 57.970 56.287 -0.175 0.000 0.931 81 K CB -0.477 31.914 32.500 -0.182 0.000 0.714 81 K HN 0.359 nan 8.250 nan 0.000 0.440 82 D N 0.354 120.678 120.400 -0.127 0.000 2.123 82 D HA -0.172 4.467 4.640 -0.001 0.000 0.196 82 D C 1.914 178.138 176.300 -0.128 0.000 0.992 82 D CA 1.198 55.135 54.000 -0.105 0.000 0.833 82 D CB -0.188 40.566 40.800 -0.077 0.000 0.954 82 D HN 0.199 nan 8.370 nan 0.000 0.455 83 L N 0.019 121.126 121.223 -0.194 0.000 2.017 83 L HA -0.171 4.169 4.340 -0.001 0.000 0.208 83 L C 2.393 179.152 176.870 -0.184 0.000 1.073 83 L CA 0.517 55.190 54.840 -0.278 0.000 0.745 83 L CB -0.319 41.410 42.059 -0.550 0.000 0.894 83 L HN 0.083 nan 8.230 nan 0.000 0.432 84 L N -0.101 120.991 121.223 -0.217 0.000 2.042 84 L HA -0.250 4.090 4.340 -0.001 0.000 0.210 84 L C 1.978 178.705 176.870 -0.239 0.000 1.076 84 L CA 1.927 56.624 54.840 -0.237 0.000 0.749 84 L CB -0.704 41.254 42.059 -0.168 0.000 0.893 84 L HN 0.232 nan 8.230 nan 0.000 0.432 85 D N -0.472 119.838 120.400 -0.151 0.000 2.219 85 D HA -0.134 4.506 4.640 -0.001 0.000 0.205 85 D C 2.032 178.268 176.300 -0.107 0.000 0.970 85 D CA 0.955 54.890 54.000 -0.109 0.000 0.851 85 D CB -0.099 40.655 40.800 -0.077 0.000 0.943 85 D HN 0.369 nan 8.370 nan 0.000 0.488 86 R N -0.463 119.981 120.500 -0.092 0.000 2.319 86 R HA 0.247 4.586 4.340 -0.001 0.000 0.204 86 R C 1.013 177.228 176.300 -0.142 0.000 0.954 86 R CA 0.484 56.554 56.100 -0.049 0.000 1.066 86 R CB 0.362 30.688 30.300 0.043 0.000 0.991 86 R HN 0.116 nan 8.270 nan 0.000 0.486 87 G N 0.716 109.309 108.800 -0.346 0.000 2.140 87 G HA2 -0.245 3.715 3.960 -0.001 0.000 0.211 87 G HA3 -0.245 3.715 3.960 -0.001 0.000 0.211 87 G C -0.813 173.576 174.900 -0.852 0.000 1.013 87 G CA -0.503 44.188 45.100 -0.682 0.000 0.705 87 G HN 0.439 nan 8.290 nan 0.000 0.508 88 H N -0.422 118.272 119.070 -0.627 0.000 2.787 88 H HA 0.537 5.093 4.556 -0.001 0.000 0.275 88 H C 0.667 175.758 175.328 -0.394 0.000 1.183 88 H CA -0.573 55.249 56.048 -0.378 0.000 1.290 88 H CB 0.218 29.807 29.762 -0.287 0.000 1.438 88 H HN 0.185 nan 8.280 nan 0.000 0.487 89 F N 1.212 121.197 119.950 0.059 0.000 2.746 89 F HA 0.128 4.655 4.527 -0.000 0.000 0.297 89 F C 0.036 175.868 175.800 0.053 0.000 1.113 89 F CA -0.137 57.884 58.000 0.035 0.000 1.367 89 F CB 0.355 39.358 39.000 0.005 0.000 1.111 89 F HN 0.322 nan 8.300 nan 0.000 0.590 90 L N 0.016 121.379 121.223 0.233 0.000 2.289 90 L HA 0.332 4.672 4.340 -0.001 0.000 0.285 90 L C 0.604 177.582 176.870 0.179 0.000 1.049 90 L CA -0.606 54.341 54.840 0.179 0.000 0.804 90 L CB 1.099 43.251 42.059 0.155 0.000 1.195 90 L HN -0.182 nan 8.230 nan 0.000 0.428 91 S N 1.410 117.183 115.700 0.123 0.000 2.573 91 S HA 0.680 5.150 4.470 -0.001 0.000 0.277 91 S C 0.403 175.055 174.600 0.086 0.000 1.346 91 S CA 0.311 58.566 58.200 0.093 0.000 1.034 91 S CB 0.731 63.957 63.200 0.044 0.000 0.879 91 S HN 1.004 nan 8.310 nan 0.000 0.528 92 G N 0.687 109.503 108.800 0.026 0.000 2.337 92 G HA2 0.256 4.215 3.960 -0.001 0.000 0.298 92 G HA3 0.256 4.215 3.960 -0.001 0.000 0.298 92 G C -2.217 172.555 174.900 -0.213 0.000 1.335 92 G CA -1.165 43.893 45.100 -0.070 0.000 0.875 92 G HN 0.569 nan 8.290 nan 0.000 0.579 93 W N 0.904 122.097 121.300 -0.177 0.000 2.335 93 W HA 0.683 5.343 4.660 -0.000 0.000 0.306 93 W C 0.289 176.604 176.519 -0.339 0.000 1.216 93 W CA 0.221 57.461 57.345 -0.175 0.000 1.237 93 W CB 0.872 30.229 29.460 -0.172 0.000 1.243 93 W HN 0.574 nan 8.180 nan 0.000 0.493 94 H N -0.148 118.951 119.070 0.049 0.000 2.865 94 H HA 0.429 4.985 4.556 -0.001 0.000 0.372 94 H C -0.093 175.205 175.328 -0.050 0.000 1.173 94 H CA -1.068 54.961 56.048 -0.031 0.000 1.147 94 H CB 1.805 31.480 29.762 -0.145 0.000 1.805 94 H HN 0.178 nan 8.280 nan 0.000 0.553 95 T N 1.800 116.371 114.554 0.027 0.000 2.845 95 T HA 0.590 4.940 4.350 -0.001 0.000 0.288 95 T C -0.014 174.558 174.700 -0.212 0.000 0.980 95 T CA -0.632 61.403 62.100 -0.108 0.000 1.071 95 T CB -0.166 68.603 68.868 -0.165 0.000 0.941 95 T HN 0.557 nan 8.240 nan 0.000 0.487 96 I N 1.211 121.613 120.570 -0.279 0.000 3.108 96 I HA 0.671 4.841 4.170 -0.001 0.000 0.312 96 I C -1.635 174.196 176.117 -0.477 0.000 1.095 96 I CA -1.804 59.329 61.300 -0.278 0.000 1.000 96 I CB 1.915 39.845 38.000 -0.117 0.000 1.229 96 I HN 0.504 nan 8.210 nan 0.000 0.454 97 Y N 2.899 123.184 120.300 -0.026 0.000 2.356 97 Y HA 0.569 5.119 4.550 -0.001 0.000 0.334 97 Y C -0.004 175.882 175.900 -0.024 0.000 0.958 97 Y CA -0.583 57.505 58.100 -0.021 0.000 1.196 97 Y CB 1.264 39.711 38.460 -0.021 0.000 1.137 97 Y HN 0.351 nan 8.280 nan 0.000 0.485 98 L N 5.468 126.734 121.223 0.073 0.000 2.476 98 L HA 0.092 4.431 4.340 -0.001 0.000 0.264 98 L C -1.161 175.737 176.870 0.046 0.000 1.224 98 L CA -1.439 53.421 54.840 0.034 0.000 0.821 98 L CB 0.240 42.305 42.059 0.010 0.000 1.101 98 L HN 0.401 nan 8.230 nan 0.000 0.488 99 P HA -0.231 nan 4.420 nan 0.000 0.219 99 P C 0.547 177.856 177.300 0.015 0.000 1.153 99 P CA 1.578 64.680 63.100 0.004 0.000 0.865 99 P CB -0.057 31.629 31.700 -0.024 0.000 0.788 100 D N -3.183 117.231 120.400 0.024 0.000 2.339 100 D HA 0.009 4.649 4.640 -0.001 0.000 0.217 100 D C 0.413 176.740 176.300 0.045 0.000 1.050 100 D CA -0.330 53.688 54.000 0.029 0.000 0.856 100 D CB -0.995 39.823 40.800 0.030 0.000 0.922 100 D HN 0.121 nan 8.370 nan 0.000 0.518 101 C N -0.538 118.806 119.300 0.073 0.000 5.277 101 C HA -0.174 4.285 4.460 -0.001 0.000 0.225 101 C C 0.735 175.831 174.990 0.177 0.000 1.237 101 C CA -0.227 58.862 59.018 0.119 0.000 1.297 101 C CB -2.689 25.080 27.740 0.047 0.000 1.947 101 C HN 0.589 nan 8.230 nan 0.000 0.642 102 R N 2.227 122.795 120.500 0.113 0.000 2.484 102 R HA 0.262 4.602 4.340 -0.001 0.000 0.293 102 R C -2.056 174.284 176.300 0.067 0.000 1.023 102 R CA -0.279 55.872 56.100 0.085 0.000 1.037 102 R CB 0.652 30.979 30.300 0.044 0.000 0.951 102 R HN 0.359 nan 8.270 nan 0.000 0.418 103 P HA 0.124 nan 4.420 nan 0.000 0.285 103 P C -1.140 176.053 177.300 -0.179 0.000 1.259 103 P CA -0.143 62.806 63.100 -0.252 0.000 0.794 103 P CB 1.110 32.666 31.700 -0.239 0.000 0.940 104 L N 2.470 123.564 121.223 -0.217 0.000 2.436 104 L HA 0.356 4.696 4.340 -0.001 0.000 0.268 104 L C -0.570 176.244 176.870 -0.095 0.000 0.974 104 L CA -0.456 54.317 54.840 -0.113 0.000 0.826 104 L CB 2.528 44.546 42.059 -0.069 0.000 1.291 104 L HN 0.275 nan 8.230 nan 0.000 0.406 105 T N 3.948 118.482 114.554 -0.034 0.000 2.728 105 T HA 0.474 4.824 4.350 -0.001 0.000 0.296 105 T C -0.129 174.699 174.700 0.213 0.000 0.940 105 T CA -0.339 61.795 62.100 0.056 0.000 1.013 105 T CB 1.115 70.003 68.868 0.034 0.000 0.912 105 T HN 0.426 nan 8.240 nan 0.000 0.484 106 V N 1.920 121.943 119.914 0.182 0.000 3.074 106 V HA 0.787 4.907 4.120 -0.001 0.000 0.314 106 V C -0.724 175.130 176.094 -0.401 0.000 1.117 106 V CA -1.488 60.815 62.300 0.005 0.000 1.014 106 V CB 1.826 33.619 31.823 -0.051 0.000 1.057 106 V HN 0.607 nan 8.190 nan 0.000 0.438 107 L N 2.920 123.518 121.223 -1.041 0.000 2.260 107 L HA 0.616 4.956 4.340 -0.001 0.000 0.289 107 L C -0.175 176.436 176.870 -0.432 0.000 1.057 107 L CA 0.159 54.269 54.840 -1.217 0.000 0.811 107 L CB 0.031 41.243 42.059 -1.411 0.000 1.184 107 L HN 0.932 nan 8.230 nan 0.000 0.429 108 c N 4.037 122.495 118.600 -0.237 0.000 2.307 108 c HA 0.349 4.919 4.570 -0.001 0.000 0.340 108 c C 0.107 174.173 174.090 -0.039 0.000 1.275 108 c CA -0.770 55.508 56.329 -0.084 0.000 1.811 108 c CB 0.399 42.865 42.510 -0.073 0.000 2.372 108 c HN 0.725 nan 8.230 nan 0.000 0.531 109 D N 3.771 124.189 120.400 0.030 0.000 2.396 109 D HA 0.242 4.882 4.640 -0.001 0.000 0.225 109 D C 0.519 176.894 176.300 0.125 0.000 1.121 109 D CA -0.267 53.776 54.000 0.072 0.000 0.853 109 D CB 0.727 41.574 40.800 0.079 0.000 1.043 109 D HN 0.362 nan 8.370 nan 0.000 0.500 110 M N 2.249 121.899 119.600 0.083 0.000 2.428 110 M HA 0.070 4.550 4.480 -0.001 0.000 0.239 110 M C 0.800 177.160 176.300 0.101 0.000 1.121 110 M CA 0.121 55.471 55.300 0.083 0.000 1.019 110 M CB -0.006 32.644 32.600 0.083 0.000 1.485 110 M HN 0.273 nan 8.290 nan 0.000 0.484 111 D N 0.392 120.843 120.400 0.086 0.000 2.379 111 D HA 0.048 4.687 4.640 -0.001 0.000 0.218 111 D C -0.071 176.248 176.300 0.032 0.000 1.006 111 D CA 0.817 54.845 54.000 0.048 0.000 0.893 111 D CB 0.738 41.549 40.800 0.017 0.000 1.019 111 D HN 0.083 nan 8.370 nan 0.000 0.503 112 T N 0.896 115.485 114.554 0.059 0.000 2.806 112 T HA 0.149 4.499 4.350 -0.001 0.000 0.290 112 T C -0.294 174.485 174.700 0.131 0.000 0.966 112 T CA -0.353 61.744 62.100 -0.005 0.000 1.060 112 T CB 1.281 70.059 68.868 -0.149 0.000 0.927 112 T HN 0.019 nan 8.240 nan 0.000 0.485 113 D N 1.801 122.211 120.400 0.017 0.000 2.686 113 D HA -0.207 4.433 4.640 -0.001 0.000 0.235 113 D C 1.274 177.669 176.300 0.158 0.000 1.160 113 D CA 1.982 56.026 54.000 0.073 0.000 0.645 113 D CB -1.296 39.568 40.800 0.105 0.000 1.039 113 D HN 1.142 nan 8.370 nan 0.000 0.423 114 G N -1.517 107.327 108.800 0.074 0.000 2.253 114 G HA2 0.042 4.001 3.960 -0.001 0.000 0.251 114 G HA3 0.042 4.001 3.960 -0.001 0.000 0.251 114 G C 1.440 176.353 174.900 0.022 0.000 0.998 114 G CA 0.734 45.851 45.100 0.029 0.000 0.621 114 G HN 1.844 nan 8.290 nan 0.000 0.524 115 G N -1.024 107.835 108.800 0.098 0.000 2.782 115 G HA2 0.453 4.413 3.960 -0.001 0.000 0.228 115 G HA3 0.453 4.413 3.960 -0.001 0.000 0.228 115 G C 1.463 176.253 174.900 -0.184 0.000 1.372 115 G CA 1.310 46.455 45.100 0.076 0.000 0.862 115 G HN 2.588 nan 8.290 nan 0.000 0.547 116 G N -2.401 106.317 108.800 -0.136 0.000 2.132 116 G HA2 -0.112 3.847 3.960 -0.001 0.000 0.228 116 G HA3 -0.112 3.847 3.960 -0.001 0.000 0.228 116 G C 0.264 174.992 174.900 -0.288 0.000 1.000 116 G CA 0.877 45.833 45.100 -0.240 0.000 0.693 116 G HN 1.504 nan 8.290 nan 0.000 0.515 117 W N 0.486 121.746 121.300 -0.067 0.000 2.365 117 W HA 0.610 5.270 4.660 -0.001 0.000 0.316 117 W C 0.554 177.032 176.519 -0.068 0.000 1.164 117 W CA -0.478 56.833 57.345 -0.056 0.000 1.204 117 W CB 1.298 30.719 29.460 -0.065 0.000 1.213 117 W HN 0.053 nan 8.180 nan 0.000 0.539 118 T N 2.890 117.570 114.554 0.210 0.000 2.744 118 T HA 0.344 4.694 4.350 -0.001 0.000 0.291 118 T C -0.309 174.478 174.700 0.145 0.000 0.957 118 T CA -0.632 61.536 62.100 0.112 0.000 1.002 118 T CB 0.568 69.493 68.868 0.095 0.000 0.919 118 T HN 0.090 nan 8.240 nan 0.000 0.468 119 V N 5.595 125.539 119.914 0.050 0.000 2.406 119 V HA 0.268 4.387 4.120 -0.001 0.000 0.272 119 V C 0.563 176.735 176.094 0.131 0.000 1.043 119 V CA -0.418 61.880 62.300 -0.003 0.000 0.915 119 V CB 0.063 31.873 31.823 -0.022 0.000 0.988 119 V HN 0.977 nan 8.190 nan 0.000 0.466 120 F N 1.286 121.225 119.950 -0.018 0.000 2.704 120 F HA 0.488 5.014 4.527 -0.001 0.000 0.304 120 F C 0.523 176.157 175.800 -0.277 0.000 1.094 120 F CA -0.131 57.820 58.000 -0.082 0.000 1.275 120 F CB 0.379 39.237 39.000 -0.236 0.000 1.073 120 F HN 0.433 nan 8.300 nan 0.000 0.586 121 Q N 1.895 121.302 119.800 -0.654 0.000 2.289 121 Q HA 0.471 4.811 4.340 -0.001 0.000 0.270 121 Q C -1.682 173.949 176.000 -0.615 0.000 1.038 121 Q CA -0.558 54.949 55.803 -0.493 0.000 0.812 121 Q CB 2.841 31.537 28.738 -0.070 0.000 1.300 121 Q HN 0.531 nan 8.270 nan 0.000 0.427 122 R N 2.687 122.783 120.500 -0.673 0.000 2.533 122 R HA 0.487 4.827 4.340 -0.001 0.000 0.288 122 R C -1.270 174.900 176.300 -0.217 0.000 1.039 122 R CA -0.503 55.326 56.100 -0.452 0.000 0.909 122 R CB 1.131 31.138 30.300 -0.487 0.000 1.195 122 R HN 0.499 nan 8.270 nan 0.000 0.438 123 R N 3.231 123.635 120.500 -0.160 0.000 2.670 123 R HA 0.461 4.800 4.340 -0.001 0.000 0.289 123 R C -0.507 175.806 176.300 0.021 0.000 0.965 123 R CA -0.706 55.346 56.100 -0.080 0.000 0.899 123 R CB 2.022 32.272 30.300 -0.084 0.000 1.173 123 R HN 0.463 nan 8.270 nan 0.000 0.456 124 V N 0.774 120.715 119.914 0.045 0.000 3.289 124 V HA -0.013 4.106 4.120 -0.001 0.000 0.262 124 V C -0.607 175.476 176.094 -0.018 0.000 1.707 124 V CA 1.062 63.385 62.300 0.038 0.000 1.024 124 V CB 0.573 32.408 31.823 0.020 0.000 0.871 124 V HN 0.905 nan 8.190 nan 0.000 0.397 125 D N -1.483 118.727 120.400 -0.317 0.000 2.489 125 D HA 0.215 4.855 4.640 -0.001 0.000 0.343 125 D C 1.263 177.012 176.300 -0.919 0.000 1.295 125 D CA 0.819 54.552 54.000 -0.446 0.000 0.908 125 D CB 0.024 40.739 40.800 -0.141 0.000 1.382 125 D HN 0.787 nan 8.370 nan 0.000 0.468 126 G N 0.839 108.838 108.800 -1.334 0.000 2.153 126 G HA2 -0.342 3.618 3.960 -0.001 0.000 0.252 126 G HA3 -0.342 3.618 3.960 -0.001 0.000 0.252 126 G C 1.105 175.872 174.900 -0.220 0.000 0.994 126 G CA 1.043 45.634 45.100 -0.848 0.000 0.698 126 G HN 0.937 nan 8.290 nan 0.000 0.521 127 S N -1.907 113.713 115.700 -0.133 0.000 2.489 127 S HA 0.433 4.902 4.470 -0.001 0.000 0.228 127 S C 0.806 175.453 174.600 0.079 0.000 0.995 127 S CA 0.801 58.995 58.200 -0.010 0.000 0.934 127 S CB 0.682 63.883 63.200 0.002 0.000 0.771 127 S HN 0.860 nan 8.310 nan 0.000 0.522 128 V N 2.547 122.563 119.914 0.169 0.000 2.459 128 V HA 0.390 4.510 4.120 -0.001 0.000 0.295 128 V C -0.570 175.742 176.094 0.363 0.000 1.029 128 V CA -1.017 61.442 62.300 0.265 0.000 0.874 128 V CB 1.634 33.674 31.823 0.362 0.000 0.985 128 V HN 0.222 nan 8.190 nan 0.000 0.438 129 D N 2.616 123.146 120.400 0.216 0.000 2.358 129 D HA 0.170 4.810 4.640 -0.001 0.000 0.258 129 D C 0.075 176.478 176.300 0.170 0.000 1.223 129 D CA 0.192 54.314 54.000 0.203 0.000 0.886 129 D CB 0.759 41.601 40.800 0.070 0.000 1.120 129 D HN 0.380 nan 8.370 nan 0.000 0.482 130 F N 2.719 122.790 119.950 0.202 0.000 2.695 130 F HA 0.108 4.635 4.527 -0.000 0.000 0.303 130 F C 0.416 176.393 175.800 0.296 0.000 1.091 130 F CA -0.448 57.731 58.000 0.297 0.000 1.300 130 F CB -0.067 39.173 39.000 0.399 0.000 1.071 130 F HN 0.392 nan 8.300 nan 0.000 0.578 131 Y N 3.182 123.593 120.300 0.186 0.000 2.667 131 Y HA 0.364 4.913 4.550 -0.001 0.000 0.340 131 Y C 0.163 176.092 175.900 0.049 0.000 1.303 131 Y CA -0.871 57.310 58.100 0.136 0.000 1.769 131 Y CB -0.707 37.809 38.460 0.093 0.000 1.804 131 Y HN -0.179 nan 8.280 nan 0.000 0.451 132 R N 1.577 122.048 120.500 -0.048 0.000 2.902 132 R HA 0.290 4.629 4.340 -0.001 0.000 0.258 132 R C -0.349 175.945 176.300 -0.011 0.000 1.071 132 R CA -0.850 55.136 56.100 -0.189 0.000 1.024 132 R CB 0.816 30.769 30.300 -0.580 0.000 1.184 132 R HN 0.564 nan 8.270 nan 0.000 0.492 133 D N -0.874 119.513 120.400 -0.023 0.000 2.451 133 D HA -0.028 4.611 4.640 -0.001 0.000 0.259 133 D C 1.009 177.473 176.300 0.274 0.000 1.201 133 D CA -0.589 53.468 54.000 0.094 0.000 1.028 133 D CB 0.540 41.373 40.800 0.055 0.000 1.095 133 D HN 0.493 nan 8.370 nan 0.000 0.539 134 W N 0.408 121.785 121.300 0.129 0.000 2.335 134 W HA -0.262 4.398 4.660 -0.001 0.000 0.311 134 W C 1.805 178.458 176.519 0.223 0.000 1.213 134 W CA 2.334 59.804 57.345 0.209 0.000 1.274 134 W CB -0.481 29.079 29.460 0.167 0.000 1.148 134 W HN 0.526 nan 8.180 nan 0.000 0.498 135 A N 0.270 123.289 122.820 0.331 0.000 1.972 135 A HA -0.200 4.120 4.320 -0.001 0.000 0.219 135 A C 1.926 179.573 177.584 0.105 0.000 1.169 135 A CA 2.479 54.639 52.037 0.205 0.000 0.635 135 A CB -1.173 17.938 19.000 0.186 0.000 0.810 135 A HN 0.332 nan 8.150 nan 0.000 0.446 136 T N -1.710 112.895 114.554 0.084 0.000 2.812 136 T HA -0.076 4.273 4.350 -0.001 0.000 0.264 136 T C 1.717 176.486 174.700 0.116 0.000 1.042 136 T CA 1.463 63.579 62.100 0.027 0.000 1.140 136 T CB -0.409 68.361 68.868 -0.163 0.000 0.870 136 T HN 0.529 nan 8.240 nan 0.000 0.445 137 Y N 1.730 122.066 120.300 0.060 0.000 2.274 137 Y HA -0.081 4.469 4.550 -0.001 0.000 0.290 137 Y C 2.504 178.352 175.900 -0.088 0.000 1.145 137 Y CA 1.196 59.316 58.100 0.034 0.000 1.203 137 Y CB -0.131 38.232 38.460 -0.161 0.000 0.984 137 Y HN 0.119 nan 8.280 nan 0.000 0.533 138 K N 0.836 121.176 120.400 -0.100 0.000 2.032 138 K HA -0.270 4.050 4.320 -0.001 0.000 0.209 138 K C 1.905 178.492 176.600 -0.021 0.000 1.048 138 K CA 2.091 58.278 56.287 -0.167 0.000 0.927 138 K CB -0.209 32.257 32.500 -0.056 0.000 0.712 138 K HN 0.527 nan 8.250 nan 0.000 0.441 139 Q N -0.428 119.403 119.800 0.052 0.000 2.398 139 Q HA 0.169 4.508 4.340 -0.001 0.000 0.204 139 Q C 0.366 176.407 176.000 0.069 0.000 0.932 139 Q CA 0.426 56.265 55.803 0.060 0.000 0.916 139 Q CB 0.462 29.239 28.738 0.065 0.000 1.024 139 Q HN 0.347 nan 8.270 nan 0.000 0.504 140 G N 1.188 110.070 108.800 0.137 0.000 2.663 140 G HA2 0.024 3.983 3.960 -0.001 0.000 0.686 140 G HA3 0.024 3.983 3.960 -0.001 0.000 0.686 140 G C -0.684 174.308 174.900 0.153 0.000 1.246 140 G CA -0.447 44.720 45.100 0.112 0.000 0.795 140 G HN 0.599 nan 8.290 nan 0.000 0.627 141 F N -1.171 118.787 119.950 0.013 0.000 2.741 141 F HA 0.896 5.423 4.527 -0.000 0.000 0.311 141 F C 0.649 176.440 175.800 -0.015 0.000 1.149 141 F CA 0.114 58.073 58.000 -0.068 0.000 0.930 141 F CB 1.088 39.968 39.000 -0.199 0.000 1.312 141 F HN 2.497 nan 8.300 nan 0.000 0.450 142 G N 0.755 109.663 108.800 0.181 0.000 2.378 142 G HA2 0.409 4.369 3.960 -0.001 0.000 0.198 142 G HA3 0.409 4.369 3.960 -0.001 0.000 0.198 142 G C -1.343 173.614 174.900 0.095 0.000 1.223 142 G CA -0.349 44.845 45.100 0.156 0.000 1.088 142 G HN 1.777 nan 8.290 nan 0.000 0.530 143 S N -1.346 114.432 115.700 0.131 0.000 2.540 143 S HA 0.637 5.107 4.470 -0.001 0.000 0.275 143 S C 0.997 175.574 174.600 -0.039 0.000 1.123 143 S CA 0.053 58.256 58.200 0.005 0.000 0.907 143 S CB 1.800 65.022 63.200 0.037 0.000 1.081 143 S HN 0.778 nan 8.310 nan 0.000 0.476 144 R N 1.944 122.218 120.500 -0.377 0.000 2.237 144 R HA 0.040 4.380 4.340 -0.001 0.000 0.219 144 R C 0.902 177.149 176.300 -0.090 0.000 1.080 144 R CA 0.930 56.622 56.100 -0.681 0.000 0.995 144 R CB -0.293 29.139 30.300 -1.448 0.000 0.875 144 R HN 0.496 nan 8.270 nan 0.000 0.462 145 L N -1.150 120.050 121.223 -0.038 0.000 2.554 145 L HA 0.104 4.444 4.340 -0.001 0.000 0.226 145 L C 1.305 178.262 176.870 0.145 0.000 1.137 145 L CA 1.042 55.916 54.840 0.057 0.000 0.863 145 L CB 0.250 42.314 42.059 0.010 0.000 0.985 145 L HN 0.257 nan 8.230 nan 0.000 0.451 146 G N -2.036 106.896 108.800 0.219 0.000 3.454 146 G HA2 0.176 4.135 3.960 -0.001 0.000 0.162 146 G HA3 0.176 4.135 3.960 -0.001 0.000 0.162 146 G C -0.803 174.299 174.900 0.338 0.000 1.223 146 G CA -0.499 44.739 45.100 0.229 0.000 1.394 146 G HN 0.098 nan 8.290 nan 0.000 0.709 147 E N 0.210 120.587 120.200 0.294 0.000 2.277 147 E HA 0.587 4.937 4.350 -0.001 0.000 0.274 147 E C -1.125 175.751 176.600 0.462 0.000 1.022 147 E CA -0.405 56.192 56.400 0.328 0.000 0.853 147 E CB 1.761 31.673 29.700 0.354 0.000 1.086 147 E HN 0.482 nan 8.360 nan 0.000 0.397 148 F N -0.953 119.199 119.950 0.337 0.000 2.741 148 F HA 0.471 4.998 4.527 -0.001 0.000 0.311 148 F C -1.991 173.887 175.800 0.130 0.000 1.149 148 F CA -1.258 56.801 58.000 0.097 0.000 0.930 148 F CB 1.143 40.199 39.000 0.095 0.000 1.312 148 F HN 0.521 nan 8.300 nan 0.000 0.450 149 W N 5.918 126.959 121.300 -0.432 0.000 2.600 149 W HA 0.391 5.051 4.660 -0.001 0.000 0.325 149 W C -0.386 176.110 176.519 -0.038 0.000 1.034 149 W CA -0.910 56.249 57.345 -0.311 0.000 1.226 149 W CB 2.106 31.046 29.460 -0.867 0.000 1.379 149 W HN 0.860 nan 8.180 nan 0.000 0.466 150 L N 4.735 125.817 121.223 -0.236 0.000 2.201 150 L HA 0.077 4.416 4.340 -0.001 0.000 0.212 150 L C 0.860 177.615 176.870 -0.190 0.000 1.105 150 L CA 2.017 56.810 54.840 -0.077 0.000 0.775 150 L CB -0.403 41.652 42.059 -0.006 0.000 0.913 150 L HN 0.744 nan 8.230 nan 0.000 0.440 151 G N -0.747 107.819 108.800 -0.389 0.000 3.055 151 G HA2 -0.198 3.762 3.960 -0.001 0.000 0.685 151 G HA3 -0.198 3.762 3.960 -0.001 0.000 0.685 151 G C -0.063 174.725 174.900 -0.186 0.000 1.212 151 G CA -0.246 44.805 45.100 -0.082 0.000 0.822 151 G HN 0.080 nan 8.290 nan 0.000 0.610 152 N N 0.764 119.344 118.700 -0.200 0.000 2.166 152 N HA -0.078 4.661 4.740 -0.001 0.000 0.186 152 N C 1.644 176.935 175.510 -0.365 0.000 1.019 152 N CA 1.502 54.192 53.050 -0.599 0.000 0.856 152 N CB -0.052 37.410 38.487 -1.707 0.000 0.993 152 N HN 0.641 nan 8.380 nan 0.000 0.426 153 D N 0.831 121.147 120.400 -0.139 0.000 2.117 153 D HA -0.075 4.565 4.640 -0.001 0.000 0.197 153 D C 1.492 177.836 176.300 0.072 0.000 0.987 153 D CA 0.775 54.841 54.000 0.110 0.000 0.829 153 D CB -0.297 40.575 40.800 0.120 0.000 0.961 153 D HN 0.226 nan 8.370 nan 0.000 0.460 154 N N 0.461 119.150 118.700 -0.020 0.000 2.142 154 N HA -0.057 4.683 4.740 -0.001 0.000 0.186 154 N C 2.117 177.583 175.510 -0.074 0.000 1.023 154 N CA 0.405 53.432 53.050 -0.038 0.000 0.852 154 N CB -0.166 38.288 38.487 -0.055 0.000 0.998 154 N HN 0.282 nan 8.380 nan 0.000 0.424 155 I N 0.640 121.122 120.570 -0.147 0.000 2.252 155 I HA -0.258 3.912 4.170 -0.001 0.000 0.245 155 I C 2.485 178.535 176.117 -0.112 0.000 1.102 155 I CA 1.001 62.169 61.300 -0.221 0.000 1.385 155 I CB -0.397 37.347 38.000 -0.426 0.000 1.064 155 I HN 0.302 nan 8.210 nan 0.000 0.414 156 H N 1.614 120.626 119.070 -0.097 0.000 2.293 156 H HA -0.197 4.359 4.556 -0.001 0.000 0.300 156 H C 2.252 177.563 175.328 -0.029 0.000 1.082 156 H CA 1.864 57.893 56.048 -0.031 0.000 1.308 156 H CB 0.167 29.978 29.762 0.082 0.000 1.375 156 H HN 0.323 nan 8.280 nan 0.000 0.495 157 A N 1.574 124.302 122.820 -0.153 0.000 1.917 157 A HA -0.147 4.173 4.320 -0.001 0.000 0.219 157 A C 2.842 180.325 177.584 -0.168 0.000 1.182 157 A CA 1.477 53.403 52.037 -0.185 0.000 0.633 157 A CB -0.976 18.001 19.000 -0.038 0.000 0.819 157 A HN 0.477 nan 8.150 nan 0.000 0.448 158 L N -0.542 120.611 121.223 -0.117 0.000 2.131 158 L HA -0.133 4.207 4.340 -0.001 0.000 0.210 158 L C 2.565 179.385 176.870 -0.084 0.000 1.092 158 L CA 1.839 56.633 54.840 -0.077 0.000 0.759 158 L CB -0.340 41.691 42.059 -0.046 0.000 0.903 158 L HN 0.705 nan 8.230 nan 0.000 0.435 159 T N -5.326 109.147 114.554 -0.134 0.000 3.044 159 T HA 0.303 4.653 4.350 -0.001 0.000 0.260 159 T C 1.580 176.187 174.700 -0.155 0.000 1.019 159 T CA 0.355 62.387 62.100 -0.112 0.000 0.921 159 T CB 0.524 69.318 68.868 -0.124 0.000 1.053 159 T HN 0.159 nan 8.240 nan 0.000 0.533 160 A N 1.828 124.496 122.820 -0.253 0.000 1.841 160 A HA 0.026 4.346 4.320 -0.001 0.000 0.216 160 A C 1.281 178.797 177.584 -0.114 0.000 1.199 160 A CA 0.931 52.825 52.037 -0.238 0.000 0.621 160 A CB -0.724 18.046 19.000 -0.384 0.000 0.835 160 A HN 0.549 nan 8.150 nan 0.000 0.445 161 Q N -0.480 119.261 119.800 -0.098 0.000 2.281 161 Q HA 0.456 4.796 4.340 -0.001 0.000 0.267 161 Q C 0.816 176.793 176.000 -0.039 0.000 1.053 161 Q CA 1.020 56.790 55.803 -0.055 0.000 0.905 161 Q CB 0.391 29.101 28.738 -0.047 0.000 1.195 161 Q HN 0.962 nan 8.270 nan 0.000 0.398 162 G N 2.336 111.120 108.800 -0.026 0.000 2.528 162 G HA2 -0.254 3.706 3.960 -0.001 0.000 0.262 162 G HA3 -0.254 3.706 3.960 -0.001 0.000 0.262 162 G C -0.672 174.225 174.900 -0.004 0.000 1.200 162 G CA -0.283 44.809 45.100 -0.014 0.000 0.951 162 G HN 0.595 nan 8.290 nan 0.000 0.566 163 T N 1.187 115.745 114.554 0.006 0.000 2.842 163 T HA 0.641 4.991 4.350 -0.001 0.000 0.308 163 T C -0.165 174.561 174.700 0.043 0.000 1.041 163 T CA 0.161 62.279 62.100 0.029 0.000 0.964 163 T CB 1.426 70.312 68.868 0.030 0.000 0.972 163 T HN 0.735 nan 8.240 nan 0.000 0.460 164 S N 3.510 119.259 115.700 0.081 0.000 2.442 164 S HA 0.306 4.776 4.470 -0.001 0.000 0.297 164 S C 0.361 175.088 174.600 0.210 0.000 1.131 164 S CA -1.026 57.253 58.200 0.132 0.000 1.092 164 S CB 0.737 64.046 63.200 0.181 0.000 0.998 164 S HN 0.821 nan 8.310 nan 0.000 0.478 165 E N 2.509 122.833 120.200 0.208 0.000 2.319 165 E HA 0.493 4.842 4.350 -0.001 0.000 0.268 165 E C -0.863 175.997 176.600 0.433 0.000 1.050 165 E CA -0.823 55.757 56.400 0.299 0.000 0.878 165 E CB 0.844 30.697 29.700 0.255 0.000 1.066 165 E HN 0.357 nan 8.360 nan 0.000 0.406 166 L N 2.082 123.539 121.223 0.389 0.000 2.307 166 L HA 0.455 4.795 4.340 -0.001 0.000 0.284 166 L C -0.663 176.314 176.870 0.179 0.000 1.023 166 L CA -0.482 54.504 54.840 0.243 0.000 0.810 166 L CB 1.458 43.525 42.059 0.013 0.000 1.231 166 L HN 0.641 nan 8.230 nan 0.000 0.423 167 R N 2.674 123.093 120.500 -0.135 0.000 2.534 167 R HA 0.604 4.943 4.340 -0.001 0.000 0.301 167 R C -1.298 174.818 176.300 -0.306 0.000 0.961 167 R CA -0.464 55.430 56.100 -0.343 0.000 0.871 167 R CB 1.719 31.395 30.300 -1.040 0.000 1.170 167 R HN 0.740 nan 8.270 nan 0.000 0.446 168 T N 3.334 117.781 114.554 -0.178 0.000 2.772 168 T HA 0.267 4.616 4.350 -0.001 0.000 0.288 168 T C -1.071 173.448 174.700 -0.301 0.000 0.994 168 T CA -0.671 61.277 62.100 -0.254 0.000 0.951 168 T CB 0.952 69.670 68.868 -0.250 0.000 0.933 168 T HN 0.413 nan 8.240 nan 0.000 0.447 169 D N 3.390 123.596 120.400 -0.323 0.000 2.217 169 D HA 0.526 5.166 4.640 -0.001 0.000 0.243 169 D C -0.439 175.663 176.300 -0.329 0.000 1.054 169 D CA -0.304 53.537 54.000 -0.265 0.000 0.838 169 D CB 2.027 42.689 40.800 -0.230 0.000 1.162 169 D HN 0.353 nan 8.370 nan 0.000 0.472 170 L N 1.371 122.382 121.223 -0.353 0.000 2.431 170 L HA 0.540 4.880 4.340 -0.001 0.000 0.266 170 L C -0.807 175.856 176.870 -0.346 0.000 0.978 170 L CA -1.011 53.504 54.840 -0.542 0.000 0.822 170 L CB 2.495 43.924 42.059 -1.051 0.000 1.310 170 L HN -0.021 nan 8.230 nan 0.000 0.409 171 V N 0.924 120.672 119.914 -0.275 0.000 2.577 171 V HA 0.299 4.419 4.120 -0.001 0.000 0.303 171 V C -0.664 175.387 176.094 -0.071 0.000 1.042 171 V CA -0.801 61.320 62.300 -0.297 0.000 0.872 171 V CB 1.953 33.463 31.823 -0.522 0.000 0.998 171 V HN 0.850 nan 8.190 nan 0.000 0.423 172 D N 2.691 123.096 120.400 0.008 0.000 2.447 172 D HA 0.217 4.856 4.640 -0.001 0.000 0.265 172 D C 0.623 176.883 176.300 -0.066 0.000 1.250 172 D CA -0.431 53.636 54.000 0.112 0.000 1.046 172 D CB 0.601 41.442 40.800 0.069 0.000 1.095 172 D HN 0.267 nan 8.370 nan 0.000 0.555 173 F N -0.936 119.108 119.950 0.157 0.000 2.661 173 F HA 0.094 4.621 4.527 -0.001 0.000 0.298 173 F C 1.628 177.457 175.800 0.048 0.000 1.137 173 F CA 0.445 58.494 58.000 0.082 0.000 1.454 173 F CB -0.038 39.003 39.000 0.069 0.000 1.103 173 F HN 0.337 nan 8.300 nan 0.000 0.577 174 E N -0.311 119.979 120.200 0.151 0.000 2.419 174 E HA -0.010 4.339 4.350 -0.001 0.000 0.190 174 E C -0.412 176.193 176.600 0.008 0.000 1.040 174 E CA 0.116 56.562 56.400 0.077 0.000 0.900 174 E CB -0.052 29.684 29.700 0.061 0.000 1.054 174 E HN 0.213 nan 8.360 nan 0.000 0.462 175 D N 1.484 121.845 120.400 -0.065 0.000 2.945 175 D HA -0.135 4.505 4.640 -0.001 0.000 0.225 175 D C -0.606 175.568 176.300 -0.211 0.000 1.158 175 D CA 0.686 54.580 54.000 -0.176 0.000 0.805 175 D CB -1.319 39.448 40.800 -0.054 0.000 1.098 175 D HN 0.290 nan 8.370 nan 0.000 0.426 176 N N 0.524 119.132 118.700 -0.155 0.000 2.455 176 N HA 0.221 4.961 4.740 -0.001 0.000 0.280 176 N C -0.124 175.290 175.510 -0.161 0.000 1.055 176 N CA -0.036 52.978 53.050 -0.060 0.000 0.961 176 N CB 0.456 38.940 38.487 -0.006 0.000 1.121 176 N HN 0.066 nan 8.380 nan 0.000 0.476 177 Y N 0.828 121.130 120.300 0.004 0.000 2.313 177 Y HA 0.263 4.813 4.550 -0.000 0.000 0.332 177 Y C 0.804 176.712 175.900 0.012 0.000 1.071 177 Y CA -0.343 57.751 58.100 -0.010 0.000 1.169 177 Y CB 1.024 39.470 38.460 -0.025 0.000 1.192 177 Y HN 0.224 nan 8.280 nan 0.000 0.487 178 Q N 3.412 123.261 119.800 0.082 0.000 2.433 178 Q HA 0.694 5.034 4.340 -0.001 0.000 0.279 178 Q C -1.436 174.578 176.000 0.024 0.000 1.105 178 Q CA -1.084 54.736 55.803 0.028 0.000 0.815 178 Q CB 3.074 31.766 28.738 -0.078 0.000 1.403 178 Q HN 0.639 nan 8.270 nan 0.000 0.435 179 F N -1.424 118.416 119.950 -0.183 0.000 2.662 179 F HA 0.919 5.445 4.527 -0.001 0.000 0.312 179 F C -1.922 173.767 175.800 -0.184 0.000 1.113 179 F CA -1.176 56.679 58.000 -0.242 0.000 0.951 179 F CB 1.227 40.108 39.000 -0.199 0.000 1.344 179 F HN 0.554 nan 8.300 nan 0.000 0.462 180 A N 2.386 125.113 122.820 -0.154 0.000 2.398 180 A HA 0.732 5.051 4.320 -0.001 0.000 0.301 180 A C -1.593 175.994 177.584 0.004 0.000 1.041 180 A CA -0.853 51.136 52.037 -0.080 0.000 0.711 180 A CB 1.735 20.852 19.000 0.194 0.000 1.240 180 A HN 0.954 nan 8.150 nan 0.000 0.420 181 K N 1.725 121.991 120.400 -0.224 0.000 2.378 181 K HA 0.698 5.017 4.320 -0.001 0.000 0.252 181 K C -2.009 174.360 176.600 -0.386 0.000 0.931 181 K CA -0.390 55.821 56.287 -0.126 0.000 0.794 181 K CB 1.196 33.724 32.500 0.046 0.000 1.181 181 K HN 0.654 nan 8.250 nan 0.000 0.425 182 Y N 1.641 122.028 120.300 0.144 0.000 2.499 182 Y HA 0.331 4.881 4.550 0.000 0.000 0.347 182 Y C 0.956 176.953 175.900 0.161 0.000 0.987 182 Y CA -1.026 57.181 58.100 0.177 0.000 1.044 182 Y CB 1.911 40.520 38.460 0.250 0.000 1.245 182 Y HN 0.616 nan 8.280 nan 0.000 0.461 183 R N 1.128 121.795 120.500 0.278 0.000 2.115 183 R HA -0.009 4.331 4.340 -0.001 0.000 0.230 183 R C -0.205 176.216 176.300 0.201 0.000 1.111 183 R CA 1.262 57.475 56.100 0.188 0.000 0.976 183 R CB 0.089 30.472 30.300 0.137 0.000 0.870 183 R HN 0.687 nan 8.270 nan 0.000 0.445 184 S N -2.320 113.525 115.700 0.241 0.000 2.570 184 S HA 0.551 5.020 4.470 -0.001 0.000 0.270 184 S C -1.245 173.528 174.600 0.288 0.000 1.149 184 S CA -0.984 57.346 58.200 0.216 0.000 0.837 184 S CB 1.625 64.901 63.200 0.128 0.000 1.124 184 S HN 0.126 nan 8.310 nan 0.000 0.465 185 F N 1.005 120.989 119.950 0.058 0.000 2.623 185 F HA 0.728 5.254 4.527 -0.001 0.000 0.323 185 F C -1.343 174.441 175.800 -0.027 0.000 1.158 185 F CA -0.307 57.696 58.000 0.004 0.000 1.030 185 F CB 1.373 40.404 39.000 0.052 0.000 1.280 185 F HN 0.997 nan 8.300 nan 0.000 0.474 186 K N 6.075 126.025 120.400 -0.750 0.000 2.525 186 K HA 0.702 5.021 4.320 -0.001 0.000 0.254 186 K C -1.986 174.207 176.600 -0.678 0.000 0.934 186 K CA -0.879 55.054 56.287 -0.589 0.000 0.802 186 K CB 2.287 34.643 32.500 -0.239 0.000 1.295 186 K HN 0.672 nan 8.250 nan 0.000 0.433 187 V N 1.543 121.170 119.914 -0.478 0.000 2.513 187 V HA 0.863 4.983 4.120 -0.001 0.000 0.299 187 V C 0.085 176.247 176.094 0.114 0.000 1.035 187 V CA -0.352 61.850 62.300 -0.164 0.000 0.889 187 V CB 1.028 32.837 31.823 -0.023 0.000 0.988 187 V HN 0.947 nan 8.190 nan 0.000 0.440 188 A N 4.279 127.162 122.820 0.105 0.000 2.281 188 A HA 0.527 4.847 4.320 -0.001 0.000 0.271 188 A C 0.360 177.849 177.584 -0.159 0.000 1.196 188 A CA 0.343 52.420 52.037 0.067 0.000 0.807 188 A CB -0.087 18.918 19.000 0.008 0.000 1.138 188 A HN 1.252 nan 8.150 nan 0.000 0.506 189 D N -1.490 118.593 120.400 -0.528 0.000 2.478 189 D HA 0.096 4.736 4.640 -0.001 0.000 0.269 189 D C 0.780 176.739 176.300 -0.568 0.000 1.232 189 D CA 0.076 53.639 54.000 -0.729 0.000 1.059 189 D CB 0.158 40.546 40.800 -0.685 0.000 1.104 189 D HN 0.636 nan 8.370 nan 0.000 0.566 190 E N -0.815 119.023 120.200 -0.603 0.000 2.153 190 E HA -0.180 4.170 4.350 -0.001 0.000 0.194 190 E C 1.938 178.363 176.600 -0.293 0.000 0.988 190 E CA 1.016 56.985 56.400 -0.717 0.000 0.811 190 E CB -0.270 29.269 29.700 -0.268 0.000 0.746 190 E HN 0.530 nan 8.360 nan 0.000 0.466 191 A N 0.842 123.547 122.820 -0.191 0.000 1.972 191 A HA -0.182 4.138 4.320 -0.001 0.000 0.219 191 A C 1.698 179.229 177.584 -0.088 0.000 1.169 191 A CA 1.460 53.435 52.037 -0.103 0.000 0.635 191 A CB -0.261 18.694 19.000 -0.075 0.000 0.810 191 A HN 0.249 nan 8.150 nan 0.000 0.446 192 E N -1.272 118.860 120.200 -0.114 0.000 2.419 192 E HA 0.188 4.537 4.350 -0.001 0.000 0.190 192 E C -0.353 176.249 176.600 0.003 0.000 1.040 192 E CA -0.214 56.157 56.400 -0.049 0.000 0.900 192 E CB 0.044 29.718 29.700 -0.042 0.000 1.054 192 E HN 0.469 nan 8.360 nan 0.000 0.462 193 K N -0.741 119.647 120.400 -0.021 0.000 3.192 193 K HA -0.237 4.083 4.320 -0.001 0.000 0.278 193 K C -0.963 175.849 176.600 0.353 0.000 1.164 193 K CA 0.434 56.839 56.287 0.197 0.000 0.816 193 K CB -1.900 30.726 32.500 0.211 0.000 1.256 193 K HN 0.332 nan 8.250 nan 0.000 0.497 194 Y N -1.799 118.650 120.300 0.249 0.000 3.396 194 Y HA -0.360 4.189 4.550 -0.001 0.000 0.214 194 Y C 0.844 176.939 175.900 0.325 0.000 1.203 194 Y CA 0.759 58.970 58.100 0.184 0.000 1.401 194 Y CB -2.085 36.406 38.460 0.052 0.000 1.409 194 Y HN 0.422 nan 8.280 nan 0.000 0.594 195 N N 0.909 119.803 118.700 0.324 0.000 2.225 195 N HA -0.046 4.694 4.740 -0.001 0.000 0.257 195 N C 0.138 175.707 175.510 0.097 0.000 1.252 195 N CA 0.161 53.362 53.050 0.252 0.000 0.833 195 N CB 0.397 38.954 38.487 0.117 0.000 1.068 195 N HN 0.447 nan 8.380 nan 0.000 0.468 196 L N 4.123 125.286 121.223 -0.100 0.000 2.313 196 L HA 0.179 4.519 4.340 -0.001 0.000 0.282 196 L C -0.708 175.979 176.870 -0.306 0.000 1.092 196 L CA -0.469 54.051 54.840 -0.534 0.000 0.831 196 L CB 0.934 42.417 42.059 -0.961 0.000 1.159 196 L HN 0.255 nan 8.230 nan 0.000 0.442 197 V N 6.596 126.312 119.914 -0.330 0.000 2.304 197 V HA 0.320 4.440 4.120 -0.001 0.000 0.278 197 V C -0.186 175.791 176.094 -0.194 0.000 1.018 197 V CA -0.531 61.647 62.300 -0.203 0.000 0.814 197 V CB 1.532 33.265 31.823 -0.149 0.000 1.021 197 V HN 0.511 nan 8.190 nan 0.000 0.440 198 L N 4.185 125.341 121.223 -0.111 0.000 2.334 198 L HA 0.972 5.312 4.340 -0.001 0.000 0.276 198 L C 0.668 177.575 176.870 0.061 0.000 1.014 198 L CA 0.340 55.166 54.840 -0.024 0.000 0.815 198 L CB 1.888 43.896 42.059 -0.086 0.000 1.268 198 L HN 0.620 nan 8.230 nan 0.000 0.428 199 G N 2.063 110.953 108.800 0.151 0.000 2.537 199 G HA2 0.594 4.553 3.960 -0.001 0.000 0.297 199 G HA3 0.594 4.553 3.960 -0.001 0.000 0.297 199 G C -0.771 174.294 174.900 0.274 0.000 1.310 199 G CA -0.364 44.844 45.100 0.181 0.000 1.027 199 G HN 0.980 nan 8.290 nan 0.000 0.505 200 A N -0.734 122.229 122.820 0.239 0.000 2.498 200 A HA 0.399 4.719 4.320 -0.001 0.000 0.239 200 A C -0.027 177.778 177.584 0.367 0.000 1.068 200 A CA -0.383 51.817 52.037 0.272 0.000 0.766 200 A CB -0.168 18.936 19.000 0.173 0.000 1.003 200 A HN 0.742 nan 8.150 nan 0.000 0.497 201 F N 3.211 123.304 119.950 0.239 0.000 2.578 201 F HA 0.222 4.748 4.527 -0.000 0.000 0.381 201 F C 1.249 177.023 175.800 -0.044 0.000 1.069 201 F CA 0.795 58.785 58.000 -0.018 0.000 1.231 201 F CB 0.932 39.934 39.000 0.003 0.000 1.086 201 F HN 0.439 nan 8.300 nan 0.000 0.564 202 V N 4.559 124.093 119.914 -0.633 0.000 2.627 202 V HA 0.238 4.358 4.120 -0.001 0.000 0.239 202 V C -0.062 175.613 176.094 -0.698 0.000 1.077 202 V CA 1.548 63.572 62.300 -0.459 0.000 1.103 202 V CB -0.063 31.646 31.823 -0.189 0.000 0.802 202 V HN 0.910 nan 8.190 nan 0.000 0.482 203 E N -1.123 118.463 120.200 -1.023 0.000 2.439 203 E HA 0.613 4.963 4.350 -0.001 0.000 0.279 203 E C -0.539 175.541 176.600 -0.867 0.000 1.077 203 E CA -0.607 55.296 56.400 -0.827 0.000 0.849 203 E CB 1.259 30.793 29.700 -0.277 0.000 1.408 203 E HN 0.958 nan 8.360 nan 0.000 0.457 204 G N -0.178 108.255 108.800 -0.611 0.000 2.282 204 G HA2 0.211 4.171 3.960 -0.001 0.000 0.274 204 G HA3 0.211 4.171 3.960 -0.001 0.000 0.274 204 G C 0.099 174.667 174.900 -0.552 0.000 1.718 204 G CA -0.139 44.317 45.100 -1.073 0.000 0.927 204 G HN 0.763 nan 8.290 nan 0.000 0.733 205 S N 0.098 115.381 115.700 -0.696 0.000 2.474 205 S HA 0.147 4.617 4.470 -0.001 0.000 0.235 205 S C 2.320 176.848 174.600 -0.121 0.000 0.997 205 S CA 1.679 59.739 58.200 -0.232 0.000 0.949 205 S CB 0.228 63.375 63.200 -0.088 0.000 0.766 205 S HN 1.833 nan 8.310 nan 0.000 0.517 206 A N 1.449 124.164 122.820 -0.175 0.000 2.167 206 A HA 0.529 4.849 4.320 -0.001 0.000 0.214 206 A C 1.478 179.208 177.584 0.244 0.000 1.151 206 A CA 0.546 52.552 52.037 -0.051 0.000 0.735 206 A CB -1.227 17.509 19.000 -0.439 0.000 0.802 206 A HN 1.374 nan 8.150 nan 0.000 0.467 207 G N -0.471 108.429 108.800 0.167 0.000 2.796 207 G HA2 -0.135 3.825 3.960 -0.001 0.000 0.226 207 G HA3 -0.135 3.825 3.960 -0.001 0.000 0.226 207 G C -0.623 174.322 174.900 0.076 0.000 1.381 207 G CA 0.041 45.205 45.100 0.107 0.000 0.867 207 G HN 0.594 nan 8.290 nan 0.000 0.552 208 D N -0.345 119.824 120.400 -0.384 0.000 2.412 208 D HA 0.611 5.251 4.640 -0.001 0.000 0.224 208 D C 0.583 176.732 176.300 -0.250 0.000 1.093 208 D CA 0.048 53.778 54.000 -0.451 0.000 0.850 208 D CB 0.586 40.787 40.800 -0.999 0.000 1.046 208 D HN 0.355 nan 8.370 nan 0.000 0.507 209 S N 3.317 118.774 115.700 -0.405 0.000 2.843 209 S HA 0.132 4.602 4.470 -0.001 0.000 0.249 209 S C 0.667 174.944 174.600 -0.539 0.000 1.047 209 S CA -0.384 57.322 58.200 -0.823 0.000 1.042 209 S CB 0.413 62.580 63.200 -1.722 0.000 0.936 209 S HN 0.456 nan 8.310 nan 0.000 0.531 210 L N 0.566 121.753 121.223 -0.060 0.000 2.653 210 L HA 0.331 4.670 4.340 -0.001 0.000 0.230 210 L C 2.017 178.979 176.870 0.154 0.000 1.055 210 L CA 1.337 56.249 54.840 0.119 0.000 0.880 210 L CB -0.739 41.316 42.059 -0.007 0.000 1.195 210 L HN 0.138 nan 8.230 nan 0.000 0.492 211 T N -0.060 114.581 114.554 0.145 0.000 2.720 211 T HA -0.251 4.099 4.350 -0.001 0.000 0.268 211 T C 1.676 176.460 174.700 0.141 0.000 1.037 211 T CA 2.119 64.302 62.100 0.139 0.000 1.144 211 T CB -0.547 68.431 68.868 0.182 0.000 0.864 211 T HN 0.372 nan 8.240 nan 0.000 0.444 212 F N 1.633 121.569 119.950 -0.024 0.000 2.141 212 F HA -0.297 4.230 4.527 -0.001 0.000 0.300 212 F C 2.171 177.882 175.800 -0.148 0.000 1.079 212 F CA 1.693 59.627 58.000 -0.110 0.000 1.264 212 F CB -0.219 38.668 39.000 -0.188 0.000 1.011 212 F HN 0.361 nan 8.300 nan 0.000 0.487 213 H N -0.357 118.882 119.070 0.281 0.000 2.539 213 H HA 0.068 4.624 4.556 -0.001 0.000 0.269 213 H C 0.426 175.753 175.328 -0.001 0.000 0.980 213 H CA 0.020 56.187 56.048 0.197 0.000 1.152 213 H CB -0.767 29.177 29.762 0.304 0.000 1.407 213 H HN 0.374 nan 8.280 nan 0.000 0.564 214 N N 1.960 120.678 118.700 0.030 0.000 2.356 214 N HA -0.166 4.574 4.740 -0.001 0.000 0.252 214 N C 0.154 175.644 175.510 -0.034 0.000 1.241 214 N CA 0.346 53.371 53.050 -0.042 0.000 0.861 214 N CB 0.316 38.787 38.487 -0.027 0.000 1.075 214 N HN 0.210 nan 8.380 nan 0.000 0.461 215 N N 0.960 119.633 118.700 -0.046 0.000 2.815 215 N HA -0.211 4.528 4.740 -0.001 0.000 0.249 215 N C -1.585 173.951 175.510 0.043 0.000 1.114 215 N CA 0.747 53.792 53.050 -0.009 0.000 0.717 215 N CB -0.918 37.561 38.487 -0.013 0.000 1.074 215 N HN 0.704 nan 8.380 nan 0.000 0.555 216 Q N -0.151 119.705 119.800 0.093 0.000 2.337 216 Q HA 0.624 4.964 4.340 -0.001 0.000 0.270 216 Q C -0.624 175.591 176.000 0.358 0.000 1.043 216 Q CA -0.477 55.449 55.803 0.205 0.000 0.794 216 Q CB 1.346 30.241 28.738 0.262 0.000 1.281 216 Q HN 0.223 nan 8.270 nan 0.000 0.446 217 S N 2.594 118.489 115.700 0.325 0.000 2.566 217 S HA 0.172 4.642 4.470 -0.001 0.000 0.280 217 S C -0.235 174.667 174.600 0.502 0.000 1.343 217 S CA -0.261 58.181 58.200 0.404 0.000 1.036 217 S CB 0.099 63.466 63.200 0.279 0.000 0.866 217 S HN 0.551 nan 8.310 nan 0.000 0.526 218 F N 1.593 121.758 119.950 0.359 0.000 2.389 218 F HA 0.420 4.947 4.527 -0.001 0.000 0.337 218 F C 0.562 176.543 175.800 0.303 0.000 1.112 218 F CA 0.155 58.189 58.000 0.057 0.000 1.192 218 F CB 0.745 39.713 39.000 -0.053 0.000 1.185 218 F HN 0.415 nan 8.300 nan 0.000 0.552 219 S N 2.095 117.628 115.700 -0.278 0.000 2.536 219 S HA 0.667 5.137 4.470 -0.001 0.000 0.287 219 S C -0.642 173.849 174.600 -0.181 0.000 1.101 219 S CA -0.592 57.624 58.200 0.027 0.000 0.950 219 S CB 1.736 65.040 63.200 0.173 0.000 1.056 219 S HN 0.832 nan 8.310 nan 0.000 0.481 220 T N -0.976 113.644 114.554 0.111 0.000 2.888 220 T HA 0.449 4.799 4.350 -0.001 0.000 0.288 220 T C 1.118 175.862 174.700 0.075 0.000 1.063 220 T CA -0.984 61.144 62.100 0.047 0.000 1.010 220 T CB 1.206 70.169 68.868 0.159 0.000 1.214 220 T HN 0.587 nan 8.240 nan 0.000 0.533 221 K N 0.617 121.024 120.400 0.011 0.000 2.127 221 K HA -0.210 4.110 4.320 -0.001 0.000 0.208 221 K C 1.026 177.632 176.600 0.009 0.000 1.047 221 K CA 2.316 58.600 56.287 -0.004 0.000 0.927 221 K CB -0.630 31.786 32.500 -0.141 0.000 0.716 221 K HN 0.736 nan 8.250 nan 0.000 0.450 222 D N -0.269 120.147 120.400 0.026 0.000 2.339 222 D HA -0.047 4.592 4.640 -0.001 0.000 0.217 222 D C 0.024 176.331 176.300 0.012 0.000 1.050 222 D CA 0.173 54.187 54.000 0.024 0.000 0.856 222 D CB 0.267 41.088 40.800 0.035 0.000 0.922 222 D HN 0.203 nan 8.370 nan 0.000 0.518 223 Q N 1.381 121.202 119.800 0.035 0.000 2.786 223 Q HA 0.181 4.521 4.340 -0.001 0.000 0.240 223 Q C -1.963 174.036 176.000 -0.000 0.000 0.928 223 Q CA -0.431 55.336 55.803 -0.060 0.000 0.721 223 Q CB 0.833 29.437 28.738 -0.224 0.000 1.318 223 Q HN -0.087 nan 8.270 nan 0.000 0.474 224 D N 2.478 122.874 120.400 -0.007 0.000 2.393 224 D HA 0.194 4.833 4.640 -0.001 0.000 0.232 224 D C -0.504 175.815 176.300 0.032 0.000 1.192 224 D CA 0.036 54.055 54.000 0.032 0.000 0.882 224 D CB 0.585 41.397 40.800 0.019 0.000 1.038 224 D HN 0.455 nan 8.370 nan 0.000 0.499 225 N N 3.232 121.979 118.700 0.079 0.000 2.282 225 N HA 0.070 4.810 4.740 -0.001 0.000 0.240 225 N C -0.341 175.249 175.510 0.134 0.000 1.182 225 N CA -0.336 52.767 53.050 0.088 0.000 0.874 225 N CB 0.581 39.136 38.487 0.113 0.000 1.126 225 N HN 0.545 nan 8.380 nan 0.000 0.516 226 D N -0.599 119.889 120.400 0.147 0.000 2.478 226 D HA 0.170 4.809 4.640 -0.001 0.000 0.269 226 D C 0.883 177.264 176.300 0.134 0.000 1.232 226 D CA -0.494 53.618 54.000 0.187 0.000 1.059 226 D CB 0.790 41.733 40.800 0.239 0.000 1.104 226 D HN -0.104 nan 8.370 nan 0.000 0.566 227 L N -0.830 120.478 121.223 0.142 0.000 2.818 227 L HA 0.244 4.583 4.340 -0.001 0.000 0.243 227 L C 0.687 177.612 176.870 0.092 0.000 1.185 227 L CA -0.360 54.538 54.840 0.097 0.000 0.988 227 L CB -0.710 41.395 42.059 0.077 0.000 1.292 227 L HN 0.407 nan 8.230 nan 0.000 0.519 228 N N 0.455 119.218 118.700 0.105 0.000 2.487 228 N HA 0.075 4.814 4.740 -0.001 0.000 0.292 228 N C 1.160 176.705 175.510 0.058 0.000 1.108 228 N CA 0.210 53.314 53.050 0.090 0.000 0.956 228 N CB 2.032 40.587 38.487 0.113 0.000 1.176 228 N HN 0.049 nan 8.380 nan 0.000 0.484 229 T N -0.501 114.079 114.554 0.043 0.000 2.962 229 T HA 0.069 4.419 4.350 -0.001 0.000 0.270 229 T C 1.102 175.812 174.700 0.017 0.000 1.088 229 T CA 0.578 62.694 62.100 0.026 0.000 1.127 229 T CB -0.132 68.748 68.868 0.019 0.000 0.883 229 T HN 0.474 nan 8.240 nan 0.000 0.493 230 G N 0.563 109.373 108.800 0.016 0.000 2.702 230 G HA2 0.455 4.415 3.960 -0.001 0.000 0.254 230 G HA3 0.455 4.415 3.960 -0.001 0.000 0.254 230 G C -0.927 173.973 174.900 -0.001 0.000 1.380 230 G CA -1.196 43.903 45.100 -0.002 0.000 1.042 230 G HN 0.426 nan 8.290 nan 0.000 0.557 231 N N -0.910 117.775 118.700 -0.025 0.000 2.589 231 N HA 0.209 4.949 4.740 -0.001 0.000 0.232 231 N C 1.176 176.636 175.510 -0.082 0.000 1.015 231 N CA -0.695 52.338 53.050 -0.030 0.000 0.931 231 N CB 0.469 38.944 38.487 -0.020 0.000 1.150 231 N HN 0.322 nan 8.380 nan 0.000 0.512 232 c N 2.212 120.758 118.600 -0.090 0.000 2.401 232 c HA -0.189 4.381 4.570 -0.001 0.000 0.276 232 c C 2.722 176.559 174.090 -0.421 0.000 1.233 232 c CA 1.246 57.453 56.329 -0.203 0.000 1.753 232 c CB -1.311 41.021 42.510 -0.298 0.000 2.029 232 c HN 0.907 nan 8.230 nan 0.000 0.478 233 A N 0.011 122.606 122.820 -0.375 0.000 1.940 233 A HA -0.109 4.211 4.320 -0.001 0.000 0.219 233 A C 2.261 179.893 177.584 0.080 0.000 1.176 233 A CA 2.230 54.211 52.037 -0.094 0.000 0.631 233 A CB -0.583 18.484 19.000 0.111 0.000 0.814 233 A HN 0.414 nan 8.150 nan 0.000 0.446 234 V N -0.445 119.480 119.914 0.020 0.000 2.488 234 V HA -0.205 3.915 4.120 -0.001 0.000 0.246 234 V C 2.532 178.525 176.094 -0.168 0.000 1.046 234 V CA 1.908 64.229 62.300 0.035 0.000 1.053 234 V CB -0.587 31.257 31.823 0.034 0.000 0.679 234 V HN 0.566 nan 8.190 nan 0.000 0.458 235 M N -1.028 118.378 119.600 -0.323 0.000 2.319 235 M HA 0.004 4.484 4.480 -0.001 0.000 0.265 235 M C 1.065 176.812 176.300 -0.922 0.000 1.068 235 M CA 1.870 56.781 55.300 -0.649 0.000 1.118 235 M CB -0.051 32.043 32.600 -0.843 0.000 1.395 235 M HN 0.348 nan 8.290 nan 0.000 0.435 236 F N -0.614 119.269 119.950 -0.112 0.000 2.735 236 F HA 0.256 4.782 4.527 -0.000 0.000 0.308 236 F C 0.102 175.845 175.800 -0.095 0.000 1.112 236 F CA -0.729 57.224 58.000 -0.077 0.000 1.235 236 F CB -0.284 38.729 39.000 0.021 0.000 1.027 236 F HN -0.001 nan 8.300 nan 0.000 0.528 237 Q N 0.881 120.636 119.800 -0.075 0.000 2.431 237 Q HA -0.117 4.222 4.340 -0.001 0.000 0.344 237 Q C 0.424 176.474 176.000 0.083 0.000 1.384 237 Q CA 1.016 56.664 55.803 -0.259 0.000 0.984 237 Q CB -1.539 26.915 28.738 -0.473 0.000 1.204 237 Q HN 0.664 nan 8.270 nan 0.000 0.392 238 G N -1.480 107.513 108.800 0.321 0.000 2.815 238 G HA2 0.914 4.874 3.960 -0.001 0.000 0.305 238 G HA3 0.914 4.874 3.960 -0.001 0.000 0.305 238 G C -1.686 173.395 174.900 0.300 0.000 1.277 238 G CA -0.272 45.025 45.100 0.329 0.000 0.795 238 G HN 0.700 nan 8.290 nan 0.000 0.528 239 A N -0.967 121.875 122.820 0.036 0.000 2.465 239 A HA 0.745 5.064 4.320 -0.001 0.000 0.292 239 A C -1.495 175.664 177.584 -0.707 0.000 1.041 239 A CA -0.357 51.409 52.037 -0.453 0.000 0.718 239 A CB 0.869 19.238 19.000 -1.053 0.000 1.266 239 A HN 1.074 nan 8.150 nan 0.000 0.403 240 W N 2.277 122.631 121.300 -1.576 0.000 2.881 240 W HA 0.321 4.980 4.660 -0.001 0.000 0.380 240 W C -1.182 174.574 176.519 -1.272 0.000 1.170 240 W CA -0.759 55.678 57.345 -1.514 0.000 1.171 240 W CB 0.867 29.416 29.460 -1.519 0.000 1.464 240 W HN 0.747 nan 8.180 nan 0.000 0.574 241 W N 3.675 124.571 121.300 -0.673 0.000 1.564 241 W HA 0.142 4.802 4.660 -0.000 0.000 0.448 241 W C -0.592 176.035 176.519 0.179 0.000 0.601 241 W CA -0.241 56.991 57.345 -0.188 0.000 2.326 241 W CB -1.270 28.101 29.460 -0.148 0.000 1.355 241 W HN 0.067 nan 8.180 nan 0.000 0.382 242 Y N 1.514 122.057 120.300 0.404 0.000 2.717 242 Y HA -0.109 4.441 4.550 -0.001 0.000 0.330 242 Y C 1.498 177.646 175.900 0.413 0.000 1.217 242 Y CA 0.832 59.233 58.100 0.501 0.000 1.506 242 Y CB 1.000 39.658 38.460 0.331 0.000 1.268 242 Y HN 0.079 nan 8.280 nan 0.000 0.561 243 K N 1.512 122.272 120.400 0.599 0.000 2.786 243 K HA 0.104 4.423 4.320 -0.001 0.000 0.224 243 K C 0.059 176.836 176.600 0.296 0.000 1.089 243 K CA -0.073 56.404 56.287 0.317 0.000 1.162 243 K CB 0.157 32.694 32.500 0.062 0.000 1.585 243 K HN 0.372 nan 8.250 nan 0.000 0.466 244 N N 0.170 119.053 118.700 0.305 0.000 2.711 244 N HA 0.167 4.907 4.740 -0.001 0.000 0.263 244 N C -0.624 175.036 175.510 0.249 0.000 1.667 244 N CA -0.144 53.054 53.050 0.248 0.000 0.785 244 N CB 0.106 38.688 38.487 0.157 0.000 1.231 244 N HN 0.215 nan 8.380 nan 0.000 0.503 245 c N -0.230 118.496 118.600 0.211 0.000 2.393 245 c HA 0.367 4.937 4.570 -0.001 0.000 0.332 245 c C 0.366 174.771 174.090 0.525 0.000 1.423 245 c CA 0.513 57.035 56.329 0.322 0.000 2.097 245 c CB -0.656 42.036 42.510 0.303 0.000 2.274 245 c HN 0.814 nan 8.230 nan 0.000 0.570 246 H N -3.062 116.104 119.070 0.159 0.000 3.014 246 H HA 0.440 4.995 4.556 -0.001 0.000 0.337 246 H C -0.312 174.909 175.328 -0.180 0.000 1.320 246 H CA -0.171 56.013 56.048 0.226 0.000 1.128 246 H CB 0.770 30.748 29.762 0.360 0.000 1.862 246 H HN -0.250 nan 8.280 nan 0.000 0.536 247 T N 0.519 115.076 114.554 0.005 0.000 2.958 247 T HA 0.249 4.599 4.350 -0.001 0.000 0.256 247 T C -0.144 174.524 174.700 -0.053 0.000 0.983 247 T CA 0.575 62.542 62.100 -0.222 0.000 0.924 247 T CB 0.037 68.447 68.868 -0.764 0.000 1.136 247 T HN 0.774 nan 8.240 nan 0.000 0.506 248 S N 1.354 117.132 115.700 0.130 0.000 2.570 248 S HA 0.740 5.209 4.470 -0.001 0.000 0.286 248 S C -0.814 173.340 174.600 -0.744 0.000 1.099 248 S CA -0.860 57.224 58.200 -0.195 0.000 0.913 248 S CB 2.144 65.230 63.200 -0.191 0.000 1.085 248 S HN 0.052 nan 8.310 nan 0.000 0.480 249 N N 0.389 118.557 118.700 -0.887 0.000 2.605 249 N HA 0.250 4.990 4.740 -0.001 0.000 0.265 249 N C -0.267 174.740 175.510 -0.838 0.000 1.625 249 N CA -0.154 52.172 53.050 -1.207 0.000 0.862 249 N CB -0.036 37.850 38.487 -1.001 0.000 1.415 249 N HN 0.444 nan 8.380 nan 0.000 0.513 250 L N 0.127 120.731 121.223 -1.032 0.000 2.362 250 L HA 0.163 4.502 4.340 -0.001 0.000 0.219 250 L C 0.952 177.688 176.870 -0.223 0.000 1.134 250 L CA 1.064 55.671 54.840 -0.388 0.000 0.807 250 L CB -0.404 41.605 42.059 -0.084 0.000 0.927 250 L HN 0.363 nan 8.230 nan 0.000 0.447 251 N N -0.309 118.262 118.700 -0.215 0.000 2.295 251 N HA 0.125 4.865 4.740 -0.001 0.000 0.221 251 N C 0.861 176.423 175.510 0.087 0.000 1.129 251 N CA 0.314 53.418 53.050 0.090 0.000 0.836 251 N CB 0.236 38.941 38.487 0.362 0.000 1.040 251 N HN 0.222 nan 8.380 nan 0.000 0.494 252 G N -0.077 108.680 108.800 -0.072 0.000 2.553 252 G HA2 0.228 4.188 3.960 -0.001 0.000 0.278 252 G HA3 0.228 4.188 3.960 -0.001 0.000 0.278 252 G C 0.292 175.203 174.900 0.017 0.000 1.349 252 G CA -0.530 44.555 45.100 -0.025 0.000 1.037 252 G HN 0.089 nan 8.290 nan 0.000 0.508 253 R N -1.248 119.242 120.500 -0.016 0.000 2.641 253 R HA 0.039 4.379 4.340 -0.001 0.000 0.269 253 R C -0.951 175.352 176.300 0.005 0.000 1.074 253 R CA -0.242 55.862 56.100 0.008 0.000 1.133 253 R CB 0.736 30.998 30.300 -0.065 0.000 1.029 253 R HN 0.521 nan 8.270 nan 0.000 0.488 254 Y N 3.337 123.620 120.300 -0.029 0.000 2.632 254 Y HA 0.079 4.629 4.550 -0.001 0.000 0.336 254 Y C 0.784 176.659 175.900 -0.042 0.000 1.237 254 Y CA 0.117 58.210 58.100 -0.012 0.000 1.595 254 Y CB -0.133 38.347 38.460 0.033 0.000 1.508 254 Y HN 0.493 nan 8.280 nan 0.000 0.480 255 L N 3.866 124.960 121.223 -0.215 0.000 2.592 255 L HA 0.193 4.533 4.340 -0.001 0.000 0.227 255 L C 0.435 177.142 176.870 -0.271 0.000 1.127 255 L CA 0.056 54.757 54.840 -0.233 0.000 0.884 255 L CB -0.141 41.658 42.059 -0.435 0.000 1.065 255 L HN 0.501 nan 8.230 nan 0.000 0.457 256 R N 0.782 121.049 120.500 -0.387 0.000 2.958 256 R HA -0.121 4.219 4.340 -0.001 0.000 0.277 256 R C 0.569 176.314 176.300 -0.925 0.000 0.940 256 R CA 0.249 55.909 56.100 -0.734 0.000 0.664 256 R CB -2.232 27.762 30.300 -0.509 0.000 1.551 256 R HN 0.574 nan 8.270 nan 0.000 0.455 257 G N -0.254 108.004 108.800 -0.904 0.000 2.527 257 G HA2 -0.341 3.618 3.960 -0.001 0.000 0.227 257 G HA3 -0.341 3.618 3.960 -0.001 0.000 0.227 257 G C 0.032 174.431 174.900 -0.836 0.000 1.291 257 G CA -0.096 44.340 45.100 -1.105 0.000 0.904 257 G HN 1.052 nan 8.290 nan 0.000 0.577 258 T N -0.969 113.321 114.554 -0.441 0.000 2.928 258 T HA 0.503 4.853 4.350 -0.001 0.000 0.305 258 T C 0.156 174.780 174.700 -0.125 0.000 1.035 258 T CA 1.180 63.175 62.100 -0.176 0.000 1.145 258 T CB 0.630 69.493 68.868 -0.008 0.000 0.963 258 T HN 2.060 nan 8.240 nan 0.000 0.545 259 H N -0.137 118.876 119.070 -0.095 0.000 2.865 259 H HA 0.638 5.194 4.556 -0.001 0.000 0.362 259 H C 1.013 176.339 175.328 -0.003 0.000 1.114 259 H CA -0.821 55.186 56.048 -0.069 0.000 1.208 259 H CB 1.129 30.835 29.762 -0.093 0.000 1.727 259 H HN 0.569 nan 8.280 nan 0.000 0.534 260 G N 1.684 110.539 108.800 0.091 0.000 2.440 260 G HA2 -0.204 3.756 3.960 -0.001 0.000 0.218 260 G HA3 -0.204 3.756 3.960 -0.001 0.000 0.218 260 G C 0.426 175.418 174.900 0.154 0.000 1.154 260 G CA 0.561 45.709 45.100 0.079 0.000 0.767 260 G HN 0.879 nan 8.290 nan 0.000 0.552 261 S N -0.126 115.707 115.700 0.220 0.000 2.558 261 S HA 0.236 4.706 4.470 -0.001 0.000 0.288 261 S C -0.262 174.558 174.600 0.367 0.000 1.318 261 S CA -0.793 57.551 58.200 0.240 0.000 1.056 261 S CB 0.782 64.071 63.200 0.149 0.000 0.853 261 S HN 0.198 nan 8.310 nan 0.000 0.505 262 F N 3.691 123.729 119.950 0.147 0.000 2.462 262 F HA 0.454 4.980 4.527 -0.001 0.000 0.360 262 F C 1.130 177.089 175.800 0.265 0.000 1.134 262 F CA -0.242 57.850 58.000 0.153 0.000 1.148 262 F CB -0.633 38.411 39.000 0.074 0.000 1.147 262 F HN 1.161 nan 8.300 nan 0.000 0.550 263 A N 4.147 126.827 122.820 -0.235 0.000 2.847 263 A HA -0.332 3.988 4.320 -0.001 0.000 0.263 263 A C 1.017 178.707 177.584 0.176 0.000 1.391 263 A CA 1.298 53.188 52.037 -0.245 0.000 0.866 263 A CB -2.658 15.572 19.000 -1.284 0.000 1.057 263 A HN 0.928 nan 8.150 nan 0.000 0.673 264 N N -0.134 118.673 118.700 0.178 0.000 2.214 264 N HA 0.360 5.100 4.740 -0.001 0.000 0.214 264 N C 0.609 176.075 175.510 -0.073 0.000 1.132 264 N CA 0.872 53.987 53.050 0.108 0.000 0.856 264 N CB -0.200 38.310 38.487 0.037 0.000 1.020 264 N HN 0.815 nan 8.380 nan 0.000 0.509 265 G N 0.209 108.939 108.800 -0.118 0.000 2.795 265 G HA2 0.543 4.503 3.960 -0.001 0.000 0.267 265 G HA3 0.543 4.503 3.960 -0.001 0.000 0.267 265 G C -0.372 174.483 174.900 -0.075 0.000 1.362 265 G CA -0.904 44.078 45.100 -0.197 0.000 1.048 265 G HN 0.181 nan 8.290 nan 0.000 0.547 266 I N 2.337 122.871 120.570 -0.062 0.000 2.270 266 I HA 0.111 4.280 4.170 -0.001 0.000 0.300 266 I C -0.461 175.754 176.117 0.163 0.000 1.186 266 I CA -0.257 61.039 61.300 -0.008 0.000 1.431 266 I CB -0.672 37.313 38.000 -0.024 0.000 1.485 266 I HN 0.120 nan 8.210 nan 0.000 0.650 267 N N 5.207 123.977 118.700 0.116 0.000 2.370 267 N HA 0.363 5.103 4.740 -0.001 0.000 0.303 267 N C -1.265 174.420 175.510 0.292 0.000 1.103 267 N CA -0.479 52.704 53.050 0.221 0.000 0.848 267 N CB 2.531 41.133 38.487 0.191 0.000 1.235 267 N HN 0.504 nan 8.380 nan 0.000 0.496 268 W N 3.334 124.718 121.300 0.139 0.000 2.591 268 W HA 0.194 4.853 4.660 -0.001 0.000 0.311 268 W C 0.831 177.318 176.519 -0.052 0.000 1.003 268 W CA -0.599 56.788 57.345 0.070 0.000 1.332 268 W CB 1.075 30.624 29.460 0.149 0.000 1.272 268 W HN 0.693 nan 8.180 nan 0.000 0.412 269 K N 1.899 122.088 120.400 -0.352 0.000 2.020 269 K HA -0.239 4.080 4.320 -0.001 0.000 0.212 269 K C 1.804 178.236 176.600 -0.279 0.000 1.050 269 K CA 2.828 58.786 56.287 -0.549 0.000 0.929 269 K CB -0.209 31.761 32.500 -0.883 0.000 0.714 269 K HN 0.390 nan 8.250 nan 0.000 0.443 270 S N -0.646 114.913 115.700 -0.235 0.000 2.500 270 S HA -0.030 4.440 4.470 -0.001 0.000 0.239 270 S C 1.627 176.305 174.600 0.131 0.000 0.989 270 S CA 0.613 58.776 58.200 -0.062 0.000 0.951 270 S CB -0.271 62.885 63.200 -0.073 0.000 0.759 270 S HN 0.502 nan 8.310 nan 0.000 0.523 271 G N 1.956 110.960 108.800 0.341 0.000 2.672 271 G HA2 0.167 4.127 3.960 -0.001 0.000 0.200 271 G HA3 0.167 4.127 3.960 -0.001 0.000 0.200 271 G C 0.999 175.976 174.900 0.130 0.000 1.819 271 G CA -0.244 45.064 45.100 0.347 0.000 0.902 271 G HN 0.349 nan 8.290 nan 0.000 0.512 272 K N 1.001 121.453 120.400 0.086 0.000 2.358 272 K HA 0.304 4.623 4.320 -0.001 0.000 0.197 272 K C 0.977 177.528 176.600 -0.082 0.000 1.025 272 K CA 0.617 56.813 56.287 -0.151 0.000 1.104 272 K CB 0.706 32.890 32.500 -0.527 0.000 0.855 272 K HN 0.728 nan 8.250 nan 0.000 0.531 273 G N 0.919 109.692 108.800 -0.046 0.000 2.698 273 G HA2 -0.297 3.663 3.960 -0.001 0.000 0.225 273 G HA3 -0.297 3.663 3.960 -0.001 0.000 0.225 273 G C -0.050 174.798 174.900 -0.086 0.000 1.345 273 G CA -0.563 44.464 45.100 -0.122 0.000 0.871 273 G HN 0.110 nan 8.290 nan 0.000 0.540 274 Y N 0.901 121.184 120.300 -0.029 0.000 2.583 274 Y HA 0.171 4.721 4.550 -0.000 0.000 0.293 274 Y C 2.369 178.202 175.900 -0.112 0.000 1.157 274 Y CA 1.113 59.152 58.100 -0.100 0.000 1.315 274 Y CB 0.307 38.666 38.460 -0.169 0.000 1.021 274 Y HN 0.427 nan 8.280 nan 0.000 0.536 275 N N -1.324 117.357 118.700 -0.031 0.000 2.291 275 N HA 0.006 4.746 4.740 -0.001 0.000 0.244 275 N C -1.317 173.851 175.510 -0.570 0.000 1.216 275 N CA 0.131 52.940 53.050 -0.402 0.000 0.879 275 N CB 0.631 39.029 38.487 -0.149 0.000 1.167 275 N HN 0.160 nan 8.380 nan 0.000 0.515 276 Y N 0.776 120.846 120.300 -0.383 0.000 2.354 276 Y HA 0.313 4.863 4.550 -0.000 0.000 0.330 276 Y C -0.855 174.981 175.900 -0.106 0.000 1.011 276 Y CA -0.789 57.159 58.100 -0.253 0.000 1.099 276 Y CB 1.498 39.798 38.460 -0.267 0.000 1.179 276 Y HN -0.220 nan 8.280 nan 0.000 0.442 277 S N 5.983 121.480 115.700 -0.339 0.000 2.429 277 S HA 0.456 4.926 4.470 -0.001 0.000 0.302 277 S C -1.025 173.436 174.600 -0.232 0.000 1.115 277 S CA -0.320 57.777 58.200 -0.173 0.000 1.095 277 S CB 0.050 63.142 63.200 -0.180 0.000 0.987 277 S HN 0.575 nan 8.310 nan 0.000 0.474 278 Y N 3.222 123.518 120.300 -0.006 0.000 2.426 278 Y HA 0.174 4.724 4.550 -0.001 0.000 0.344 278 Y C 1.714 177.449 175.900 -0.275 0.000 1.256 278 Y CA 0.175 58.277 58.100 0.003 0.000 1.451 278 Y CB 0.602 39.036 38.460 -0.043 0.000 1.342 278 Y HN 0.693 nan 8.280 nan 0.000 0.600 279 K N 0.367 120.489 120.400 -0.464 0.000 2.062 279 K HA 0.067 4.387 4.320 -0.001 0.000 0.205 279 K C -0.545 175.923 176.600 -0.220 0.000 1.051 279 K CA 0.927 56.672 56.287 -0.902 0.000 0.941 279 K CB 0.161 31.802 32.500 -1.431 0.000 0.719 279 K HN 0.421 nan 8.250 nan 0.000 0.440 280 V N 0.506 120.314 119.914 -0.176 0.000 2.709 280 V HA 0.290 4.410 4.120 -0.001 0.000 0.308 280 V C -1.076 174.923 176.094 -0.158 0.000 1.062 280 V CA -0.877 61.353 62.300 -0.115 0.000 0.901 280 V CB 1.647 33.382 31.823 -0.146 0.000 1.003 280 V HN 0.207 nan 8.190 nan 0.000 0.425 281 S N 3.952 119.562 115.700 -0.150 0.000 2.547 281 S HA 0.729 5.198 4.470 -0.001 0.000 0.281 281 S C -1.224 173.244 174.600 -0.220 0.000 1.118 281 S CA -0.551 57.517 58.200 -0.221 0.000 0.947 281 S CB 1.730 64.820 63.200 -0.183 0.000 1.053 281 S HN 0.795 nan 8.310 nan 0.000 0.482 282 E N 3.296 123.337 120.200 -0.265 0.000 2.290 282 E HA 0.400 4.750 4.350 -0.001 0.000 0.274 282 E C -1.242 175.134 176.600 -0.372 0.000 0.889 282 E CA -0.487 55.730 56.400 -0.305 0.000 0.760 282 E CB 2.212 31.749 29.700 -0.272 0.000 1.206 282 E HN 0.635 nan 8.360 nan 0.000 0.419 283 M N 3.407 122.696 119.600 -0.519 0.000 2.227 283 M HA 0.422 4.902 4.480 -0.001 0.000 0.335 283 M C -0.605 175.133 176.300 -0.936 0.000 1.053 283 M CA -0.601 54.259 55.300 -0.733 0.000 0.973 283 M CB 1.513 33.555 32.600 -0.931 0.000 1.623 283 M HN 0.339 nan 8.290 nan 0.000 0.434 284 K N 1.703 121.793 120.400 -0.516 0.000 2.508 284 K HA 0.851 5.170 4.320 -0.001 0.000 0.260 284 K C -1.330 175.407 176.600 0.228 0.000 0.949 284 K CA -0.989 55.210 56.287 -0.147 0.000 0.834 284 K CB 2.316 34.713 32.500 -0.172 0.000 1.365 284 K HN 0.544 nan 8.250 nan 0.000 0.437 285 V N -1.691 118.509 119.914 0.476 0.000 3.001 285 V HA 0.789 4.908 4.120 -0.001 0.000 0.314 285 V C -0.865 175.468 176.094 0.399 0.000 1.099 285 V CA -0.958 61.652 62.300 0.517 0.000 0.989 285 V CB 1.857 33.910 31.823 0.383 0.000 1.040 285 V HN 1.004 nan 8.190 nan 0.000 0.434 286 R N 2.277 122.864 120.500 0.146 0.000 2.604 286 R HA 0.570 4.910 4.340 -0.001 0.000 0.270 286 R C -3.191 173.021 176.300 -0.145 0.000 1.052 286 R CA -1.753 54.203 56.100 -0.240 0.000 0.902 286 R CB 2.950 32.642 30.300 -1.013 0.000 1.233 286 R HN 0.622 nan 8.270 nan 0.000 0.455 287 P HA 0.077 nan 4.420 nan 0.000 0.267 287 P C -0.878 176.362 177.300 -0.100 0.000 1.205 287 P CA 0.132 63.181 63.100 -0.085 0.000 0.765 287 P CB 1.082 32.730 31.700 -0.088 0.000 0.828 288 A N 0.000 122.795 122.820 -0.042 0.000 2.254 288 A HA 0.000 4.320 4.320 -0.001 0.000 0.244 288 A CA 0.000 52.019 52.037 -0.030 0.000 0.836 288 A CB 0.000 19.012 19.000 0.020 0.000 0.831 288 A HN 0.000 nan 8.150 nan 0.000 0.486