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 1d8f_1_A DATA FIRST_RESID 83 DATA SEQUENCE FRTFPGIPKW RKTHLTYRIV NYTPDLPKDA VDSAVEKALK VWEEVTPLTF DATA SEQUENCE SRLYEGEADI MISFAVREHG DFYPFDGPGN VLAHAYAPGP GINGDAHFDD DATA SEQUENCE DEQWTKDTTG TNLFLVAAHE IGHSLGLFHS ANTEALMYPL YHSLTDLTRF DATA SEQUENCE RLSQDDINGI QSLYGPPPD 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 83 F HA 0.000 nan 4.527 nan 0.000 0.279 83 F C 0.000 175.830 175.800 0.050 0.000 0.967 83 F CA 0.000 58.032 58.000 0.054 0.000 1.383 83 F CB 0.000 39.034 39.000 0.057 0.000 1.145 84 R N 0.258 120.974 120.500 0.360 0.000 2.680 84 R HA 0.719 5.059 4.340 0.000 0.000 0.269 84 R C -1.523 174.924 176.300 0.245 0.000 1.026 84 R CA -0.327 55.909 56.100 0.227 0.000 0.889 84 R CB 2.414 32.824 30.300 0.184 0.000 1.241 84 R HN 1.096 nan 8.270 nan 0.000 0.463 85 T N -0.907 113.744 114.554 0.163 0.000 2.942 85 T HA 0.562 4.912 4.350 0.000 0.000 0.289 85 T C -0.134 174.552 174.700 -0.024 0.000 1.044 85 T CA -0.670 61.486 62.100 0.095 0.000 1.023 85 T CB 0.778 69.725 68.868 0.131 0.000 1.123 85 T HN 0.193 nan 8.240 nan 0.000 0.512 86 F N 2.434 122.385 119.950 0.001 0.000 2.490 86 F HA 0.350 4.878 4.527 0.002 0.000 0.336 86 F C -1.437 174.281 175.800 -0.136 0.000 1.178 86 F CA -1.739 56.180 58.000 -0.135 0.000 1.301 86 F CB 0.240 39.157 39.000 -0.137 0.000 1.175 86 F HN 0.394 nan 8.300 nan 0.000 0.593 87 P HA 0.099 nan 4.420 nan 0.000 0.268 87 P C 0.514 177.803 177.300 -0.019 0.000 1.205 87 P CA 0.655 63.735 63.100 -0.033 0.000 0.771 87 P CB 0.899 32.554 31.700 -0.075 0.000 0.858 88 G N 2.948 111.732 108.800 -0.025 0.000 2.179 88 G HA2 -0.317 3.643 3.960 0.000 0.000 0.260 88 G HA3 -0.317 3.643 3.960 0.000 0.000 0.260 88 G C 0.421 175.307 174.900 -0.024 0.000 0.977 88 G CA -0.009 45.073 45.100 -0.030 0.000 0.641 88 G HN 0.537 nan 8.290 nan 0.000 0.533 89 I N 0.154 120.723 120.570 -0.001 0.000 6.373 89 I HA -0.144 4.026 4.170 0.000 0.000 0.126 89 I C -1.540 174.561 176.117 -0.027 0.000 1.554 89 I CA 0.643 61.947 61.300 0.007 0.000 2.468 89 I CB -1.216 36.783 38.000 -0.002 0.000 2.951 89 I HN 0.229 nan 8.210 nan 0.000 0.282 90 P HA 0.385 nan 4.420 nan 0.000 0.271 90 P C -0.404 176.825 177.300 -0.119 0.000 1.216 90 P CA -0.222 62.807 63.100 -0.118 0.000 0.776 90 P CB 0.765 32.345 31.700 -0.200 0.000 0.881 91 K N 0.571 120.892 120.400 -0.131 0.000 2.555 91 K HA 0.452 4.772 4.320 0.000 0.000 0.279 91 K C -1.505 175.112 176.600 0.029 0.000 0.986 91 K CA -1.100 55.174 56.287 -0.022 0.000 0.880 91 K CB 0.881 33.347 32.500 -0.058 0.000 1.474 91 K HN 0.184 nan 8.250 nan 0.000 0.433 92 W N 1.597 123.063 121.300 0.276 0.000 2.238 92 W HA 0.359 5.019 4.660 -0.000 0.000 0.321 92 W C 1.373 177.987 176.519 0.159 0.000 1.293 92 W CA -0.425 57.008 57.345 0.147 0.000 1.204 92 W CB 1.049 30.543 29.460 0.057 0.000 1.167 92 W HN 0.614 nan 8.180 nan 0.000 0.553 93 R N 1.850 122.548 120.500 0.330 0.000 2.313 93 R HA -0.011 4.329 4.340 0.000 0.000 0.199 93 R C 0.086 176.492 176.300 0.177 0.000 0.958 93 R CA 0.507 56.733 56.100 0.210 0.000 1.047 93 R CB -0.024 30.358 30.300 0.137 0.000 0.955 93 R HN 0.461 nan 8.270 nan 0.000 0.481 94 K N -1.319 119.193 120.400 0.185 0.000 2.318 94 K HA 0.212 4.532 4.320 0.000 0.000 0.249 94 K C 0.444 177.035 176.600 -0.014 0.000 0.942 94 K CA -0.496 55.838 56.287 0.077 0.000 0.808 94 K CB 1.837 34.370 32.500 0.054 0.000 1.189 94 K HN -0.172 nan 8.250 nan 0.000 0.428 95 T N -2.603 111.924 114.554 -0.045 0.000 2.942 95 T HA -0.106 4.244 4.350 0.000 0.000 0.265 95 T C 0.633 175.193 174.700 -0.233 0.000 1.062 95 T CA 0.671 62.688 62.100 -0.139 0.000 1.139 95 T CB -0.317 68.508 68.868 -0.072 0.000 0.883 95 T HN 0.681 nan 8.240 nan 0.000 0.468 96 H N 1.171 120.108 119.070 -0.220 0.000 2.594 96 H HA 0.546 5.102 4.556 0.000 0.000 0.304 96 H C -0.902 174.274 175.328 -0.253 0.000 1.068 96 H CA -0.652 55.249 56.048 -0.245 0.000 1.308 96 H CB 0.396 30.070 29.762 -0.147 0.000 1.409 96 H HN 0.277 nan 8.280 nan 0.000 0.460 97 L N 4.021 124.742 121.223 -0.836 0.000 2.342 97 L HA 0.355 4.696 4.340 0.000 0.000 0.271 97 L C 0.504 177.138 176.870 -0.394 0.000 1.008 97 L CA -1.019 53.482 54.840 -0.565 0.000 0.818 97 L CB 2.158 43.932 42.059 -0.475 0.000 1.296 97 L HN 0.593 nan 8.230 nan 0.000 0.427 98 T N -1.624 112.794 114.554 -0.227 0.000 2.888 98 T HA 0.666 5.016 4.350 0.000 0.000 0.284 98 T C -0.740 173.968 174.700 0.013 0.000 1.017 98 T CA -0.591 61.459 62.100 -0.084 0.000 1.022 98 T CB 1.547 70.359 68.868 -0.094 0.000 1.013 98 T HN 0.518 nan 8.240 nan 0.000 0.465 99 Y N -0.303 119.927 120.300 -0.117 0.000 2.602 99 Y HA 0.853 5.403 4.550 0.001 0.000 0.342 99 Y C -0.439 175.376 175.900 -0.142 0.000 1.029 99 Y CA -1.600 56.424 58.100 -0.127 0.000 1.080 99 Y CB 1.858 40.229 38.460 -0.149 0.000 1.284 99 Y HN 0.937 nan 8.280 nan 0.000 0.485 100 R N 2.644 123.117 120.500 -0.046 0.000 2.515 100 R HA 0.479 4.819 4.340 0.000 0.000 0.278 100 R C -2.187 174.072 176.300 -0.069 0.000 1.107 100 R CA -0.622 55.383 56.100 -0.158 0.000 0.945 100 R CB 1.463 31.680 30.300 -0.138 0.000 1.219 100 R HN 0.969 nan 8.270 nan 0.000 0.434 101 I N 5.813 126.323 120.570 -0.100 0.000 2.294 101 I HA 0.072 4.242 4.170 0.000 0.000 0.295 101 I C 1.496 177.527 176.117 -0.145 0.000 1.098 101 I CA -0.372 60.846 61.300 -0.138 0.000 1.277 101 I CB 1.541 39.426 38.000 -0.191 0.000 1.434 101 I HN 0.504 nan 8.210 nan 0.000 0.498 102 V N 5.479 125.326 119.914 -0.111 0.000 2.407 102 V HA -0.195 3.925 4.120 0.000 0.000 0.248 102 V C 0.731 176.799 176.094 -0.043 0.000 1.055 102 V CA 1.606 63.872 62.300 -0.057 0.000 1.049 102 V CB -1.193 30.604 31.823 -0.044 0.000 0.662 102 V HN 1.019 nan 8.190 nan 0.000 0.455 103 N N -2.443 116.193 118.700 -0.107 0.000 3.277 103 N HA 0.330 5.071 4.740 0.000 0.000 0.278 103 N C -1.463 173.920 175.510 -0.212 0.000 1.544 103 N CA -0.923 52.107 53.050 -0.034 0.000 0.869 103 N CB 1.211 39.746 38.487 0.080 0.000 1.584 103 N HN 0.040 nan 8.380 nan 0.000 0.564 104 Y N -1.578 118.772 120.300 0.082 0.000 2.602 104 Y HA 0.643 5.193 4.550 0.000 0.000 0.342 104 Y C 0.375 176.055 175.900 -0.367 0.000 1.029 104 Y CA -0.805 57.230 58.100 -0.107 0.000 1.080 104 Y CB 2.241 40.648 38.460 -0.088 0.000 1.284 104 Y HN 0.638 nan 8.280 nan 0.000 0.485 105 T N 2.847 117.047 114.554 -0.590 0.000 2.867 105 T HA 0.293 4.644 4.350 0.000 0.000 0.282 105 T C -1.765 172.804 174.700 -0.218 0.000 1.000 105 T CA -2.345 59.406 62.100 -0.582 0.000 1.042 105 T CB 1.052 69.315 68.868 -1.008 0.000 0.973 105 T HN 0.485 nan 8.240 nan 0.000 0.465 106 P HA 0.027 nan 4.420 nan 0.000 0.226 106 P C 0.479 177.752 177.300 -0.044 0.000 1.153 106 P CA 0.663 63.730 63.100 -0.056 0.000 0.777 106 P CB 0.283 31.967 31.700 -0.027 0.000 0.794 107 D N -0.388 119.988 120.400 -0.039 0.000 2.264 107 D HA -0.002 4.638 4.640 0.000 0.000 0.208 107 D C 0.767 177.067 176.300 0.001 0.000 0.966 107 D CA 0.915 54.915 54.000 -0.000 0.000 0.864 107 D CB 0.019 40.855 40.800 0.061 0.000 0.933 107 D HN 0.214 nan 8.370 nan 0.000 0.499 108 L N 0.327 121.533 121.223 -0.028 0.000 2.434 108 L HA 0.362 4.702 4.340 0.000 0.000 0.260 108 L C -2.343 174.506 176.870 -0.034 0.000 0.983 108 L CA -2.066 52.766 54.840 -0.014 0.000 0.820 108 L CB 2.303 44.369 42.059 0.012 0.000 1.361 108 L HN -0.275 nan 8.230 nan 0.000 0.410 109 P HA 0.174 nan 4.420 nan 0.000 0.272 109 P C -0.327 176.935 177.300 -0.063 0.000 1.230 109 P CA -0.267 62.800 63.100 -0.056 0.000 0.788 109 P CB 0.825 32.501 31.700 -0.040 0.000 0.949 110 K N 0.895 121.206 120.400 -0.148 0.000 2.147 110 K HA -0.173 4.147 4.320 0.000 0.000 0.205 110 K C 1.500 178.080 176.600 -0.032 0.000 1.049 110 K CA 2.112 58.277 56.287 -0.204 0.000 0.936 110 K CB -0.463 31.692 32.500 -0.576 0.000 0.722 110 K HN 0.593 nan 8.250 nan 0.000 0.446 111 D N 0.896 121.278 120.400 -0.031 0.000 2.263 111 D HA -0.146 4.494 4.640 0.000 0.000 0.208 111 D C 1.658 177.980 176.300 0.037 0.000 0.971 111 D CA 1.167 55.175 54.000 0.013 0.000 0.867 111 D CB 0.002 40.801 40.800 -0.000 0.000 0.929 111 D HN 0.145 nan 8.370 nan 0.000 0.492 112 A N 0.120 122.959 122.820 0.032 0.000 2.016 112 A HA 0.115 4.435 4.320 0.000 0.000 0.217 112 A C 2.306 179.926 177.584 0.061 0.000 1.162 112 A CA 0.834 52.895 52.037 0.039 0.000 0.662 112 A CB -0.330 18.688 19.000 0.030 0.000 0.812 112 A HN 0.214 nan 8.150 nan 0.000 0.450 113 V N 0.259 120.232 119.914 0.099 0.000 2.446 113 V HA -0.135 3.985 4.120 0.000 0.000 0.244 113 V C 2.008 178.175 176.094 0.122 0.000 1.039 113 V CA 1.858 64.233 62.300 0.125 0.000 1.045 113 V CB -0.624 31.358 31.823 0.265 0.000 0.681 113 V HN 0.435 nan 8.190 nan 0.000 0.459 114 D N 0.514 121.020 120.400 0.177 0.000 2.097 114 D HA -0.132 4.508 4.640 0.000 0.000 0.195 114 D C 2.432 178.791 176.300 0.099 0.000 0.989 114 D CA 1.826 55.924 54.000 0.163 0.000 0.827 114 D CB -0.305 40.601 40.800 0.178 0.000 0.966 114 D HN 0.356 nan 8.370 nan 0.000 0.456 115 S N 0.582 116.326 115.700 0.074 0.000 2.368 115 S HA -0.128 4.342 4.470 0.000 0.000 0.225 115 S C 2.128 176.750 174.600 0.036 0.000 1.030 115 S CA 1.139 59.365 58.200 0.043 0.000 0.999 115 S CB -0.276 62.937 63.200 0.022 0.000 0.844 115 S HN 0.378 nan 8.310 nan 0.000 0.459 116 A N 1.051 123.901 122.820 0.050 0.000 1.933 116 A HA -0.039 4.281 4.320 0.000 0.000 0.218 116 A C 2.313 179.954 177.584 0.096 0.000 1.175 116 A CA 1.429 53.528 52.037 0.103 0.000 0.628 116 A CB -0.763 18.287 19.000 0.083 0.000 0.814 116 A HN 0.355 nan 8.150 nan 0.000 0.444 117 V N -0.149 119.765 119.914 0.001 0.000 2.323 117 V HA -0.225 3.895 4.120 0.000 0.000 0.244 117 V C 2.358 178.387 176.094 -0.108 0.000 1.041 117 V CA 2.127 64.381 62.300 -0.076 0.000 1.025 117 V CB -0.813 30.953 31.823 -0.095 0.000 0.656 117 V HN 0.623 nan 8.190 nan 0.000 0.451 118 E N 0.012 120.183 120.200 -0.048 0.000 2.110 118 E HA -0.209 4.141 4.350 0.000 0.000 0.193 118 E C 2.304 178.902 176.600 -0.005 0.000 0.988 118 E CA 1.080 57.451 56.400 -0.049 0.000 0.804 118 E CB -0.111 29.613 29.700 0.040 0.000 0.745 118 E HN 0.546 nan 8.360 nan 0.000 0.458 119 K N 0.377 120.805 120.400 0.046 0.000 2.097 119 K HA -0.064 4.256 4.320 0.000 0.000 0.205 119 K C 2.226 178.985 176.600 0.265 0.000 1.050 119 K CA 0.915 57.251 56.287 0.082 0.000 0.938 119 K CB -0.098 32.346 32.500 -0.094 0.000 0.718 119 K HN 0.037 nan 8.250 nan 0.000 0.442 120 A N 1.519 124.510 122.820 0.285 0.000 1.978 120 A HA -0.137 4.183 4.320 0.000 0.000 0.220 120 A C 2.109 179.748 177.584 0.091 0.000 1.170 120 A CA 1.301 53.438 52.037 0.168 0.000 0.636 120 A CB -0.533 18.489 19.000 0.037 0.000 0.810 120 A HN 0.153 nan 8.150 nan 0.000 0.448 121 L N -1.003 120.195 121.223 -0.041 0.000 2.131 121 L HA -0.096 4.244 4.340 0.000 0.000 0.206 121 L C 2.406 179.337 176.870 0.100 0.000 1.087 121 L CA 0.885 55.635 54.840 -0.150 0.000 0.767 121 L CB -0.375 41.362 42.059 -0.537 0.000 0.917 121 L HN 0.161 nan 8.230 nan 0.000 0.441 122 K N 0.198 120.654 120.400 0.094 0.000 2.103 122 K HA -0.123 4.197 4.320 0.000 0.000 0.207 122 K C 2.129 178.790 176.600 0.102 0.000 1.048 122 K CA 1.026 57.387 56.287 0.123 0.000 0.930 122 K CB -0.710 31.840 32.500 0.083 0.000 0.716 122 K HN 0.144 nan 8.250 nan 0.000 0.444 123 V N -0.080 119.859 119.914 0.042 0.000 2.317 123 V HA -0.251 3.869 4.120 0.000 0.000 0.251 123 V C 1.896 177.840 176.094 -0.250 0.000 1.065 123 V CA 2.016 64.229 62.300 -0.145 0.000 1.049 123 V CB -0.512 31.124 31.823 -0.311 0.000 0.651 123 V HN 0.391 nan 8.190 nan 0.000 0.450 124 W N -0.602 120.786 121.300 0.147 0.000 2.704 124 W HA 0.104 4.763 4.660 -0.001 0.000 0.266 124 W C 2.394 179.017 176.519 0.174 0.000 1.266 124 W CA 0.162 57.603 57.345 0.161 0.000 1.377 124 W CB -0.156 29.412 29.460 0.180 0.000 1.082 124 W HN 0.160 nan 8.180 nan 0.000 0.608 125 E N 1.256 121.696 120.200 0.399 0.000 2.038 125 E HA -0.239 4.111 4.350 0.000 0.000 0.195 125 E C 1.628 178.319 176.600 0.150 0.000 1.000 125 E CA 1.650 58.202 56.400 0.253 0.000 0.803 125 E CB -0.407 29.433 29.700 0.234 0.000 0.750 125 E HN 0.431 nan 8.360 nan 0.000 0.448 126 E N 0.322 120.595 120.200 0.122 0.000 2.284 126 E HA -0.173 4.177 4.350 0.000 0.000 0.200 126 E C 1.743 178.385 176.600 0.069 0.000 1.008 126 E CA 1.411 57.855 56.400 0.074 0.000 0.829 126 E CB -0.045 29.682 29.700 0.044 0.000 0.744 126 E HN 0.260 nan 8.360 nan 0.000 0.491 127 V N -2.382 117.594 119.914 0.103 0.000 3.276 127 V HA 0.242 4.362 4.120 0.000 0.000 0.319 127 V C 0.125 176.298 176.094 0.132 0.000 1.427 127 V CA 0.126 62.488 62.300 0.102 0.000 1.102 127 V CB 0.156 32.037 31.823 0.097 0.000 1.020 127 V HN 0.130 nan 8.190 nan 0.000 0.456 128 T N -3.440 111.193 114.554 0.131 0.000 2.821 128 T HA 0.537 4.887 4.350 0.000 0.000 0.306 128 T C -2.898 171.836 174.700 0.056 0.000 1.313 128 T CA -0.765 61.409 62.100 0.123 0.000 1.012 128 T CB 1.810 70.784 68.868 0.176 0.000 1.298 128 T HN -0.028 nan 8.240 nan 0.000 0.502 129 P HA 0.238 nan 4.420 nan 0.000 0.253 129 P C 0.089 177.329 177.300 -0.101 0.000 1.281 129 P CA -0.218 62.876 63.100 -0.011 0.000 0.792 129 P CB -0.081 31.628 31.700 0.016 0.000 1.193 130 L N 0.654 121.767 121.223 -0.183 0.000 2.417 130 L HA 0.291 4.631 4.340 0.000 0.000 0.268 130 L C 0.977 177.543 176.870 -0.506 0.000 1.158 130 L CA 0.171 54.756 54.840 -0.424 0.000 0.819 130 L CB 0.549 42.262 42.059 -0.577 0.000 1.112 130 L HN 0.012 nan 8.230 nan 0.000 0.458 131 T N -1.099 113.060 114.554 -0.658 0.000 2.900 131 T HA 0.711 5.062 4.350 0.000 0.000 0.295 131 T C -0.790 173.436 174.700 -0.790 0.000 1.044 131 T CA -0.710 61.110 62.100 -0.468 0.000 0.995 131 T CB 1.577 70.424 68.868 -0.035 0.000 1.072 131 T HN 0.197 nan 8.240 nan 0.000 0.473 132 F N 1.039 120.968 119.950 -0.034 0.000 2.565 132 F HA 0.747 5.273 4.527 -0.000 0.000 0.313 132 F C 0.549 176.449 175.800 0.167 0.000 1.091 132 F CA -0.773 57.178 58.000 -0.082 0.000 0.915 132 F CB 2.617 41.603 39.000 -0.024 0.000 1.208 132 F HN 0.936 nan 8.300 nan 0.000 0.453 133 S N 1.928 117.816 115.700 0.313 0.000 2.632 133 S HA 0.737 5.207 4.470 0.000 0.000 0.289 133 S C -1.187 173.312 174.600 -0.169 0.000 1.115 133 S CA -1.039 57.300 58.200 0.232 0.000 0.889 133 S CB 2.440 65.816 63.200 0.293 0.000 1.116 133 S HN 0.785 nan 8.310 nan 0.000 0.486 134 R N 0.870 121.133 120.500 -0.395 0.000 2.532 134 R HA 0.716 5.056 4.340 0.000 0.000 0.295 134 R C -1.191 174.786 176.300 -0.539 0.000 0.968 134 R CA -0.755 54.840 56.100 -0.841 0.000 0.916 134 R CB 0.798 30.542 30.300 -0.926 0.000 1.124 134 R HN 0.774 nan 8.270 nan 0.000 0.463 135 L N 3.487 124.357 121.223 -0.588 0.000 2.319 135 L HA 0.419 4.759 4.340 0.000 0.000 0.267 135 L C -0.508 176.050 176.870 -0.519 0.000 1.011 135 L CA -0.702 53.923 54.840 -0.357 0.000 0.818 135 L CB 1.809 43.757 42.059 -0.186 0.000 1.316 135 L HN 0.820 nan 8.230 nan 0.000 0.432 136 Y N -0.736 119.531 120.300 -0.055 0.000 2.527 136 Y HA 0.180 4.730 4.550 0.001 0.000 0.247 136 Y C 0.273 176.166 175.900 -0.012 0.000 1.138 136 Y CA -0.515 57.569 58.100 -0.027 0.000 1.228 136 Y CB 0.910 39.363 38.460 -0.012 0.000 1.252 136 Y HN 0.574 nan 8.280 nan 0.000 0.531 137 E N -1.159 119.095 120.200 0.090 0.000 2.423 137 E HA 0.599 4.949 4.350 0.000 0.000 0.280 137 E C -0.173 176.442 176.600 0.024 0.000 1.030 137 E CA -0.943 55.492 56.400 0.059 0.000 0.812 137 E CB 1.966 31.705 29.700 0.065 0.000 1.313 137 E HN 0.078 nan 8.360 nan 0.000 0.456 138 G N 0.748 109.560 108.800 0.019 0.000 2.814 138 G HA2 -0.229 3.731 3.960 0.000 0.000 0.677 138 G HA3 -0.229 3.731 3.960 0.000 0.000 0.677 138 G C -0.756 174.145 174.900 0.001 0.000 1.429 138 G CA -0.081 45.025 45.100 0.010 0.000 0.868 138 G HN 0.792 nan 8.290 nan 0.000 0.553 139 E N 0.515 120.718 120.200 0.005 0.000 2.052 139 E HA 0.556 4.906 4.350 0.000 0.000 0.283 139 E C 0.902 177.501 176.600 -0.001 0.000 1.071 139 E CA 0.021 56.425 56.400 0.007 0.000 0.851 139 E CB 0.301 30.011 29.700 0.017 0.000 1.066 139 E HN 1.071 nan 8.360 nan 0.000 0.396 140 A N 4.141 126.952 122.820 -0.015 0.000 2.259 140 A HA 0.103 4.423 4.320 0.000 0.000 0.278 140 A C 0.707 178.285 177.584 -0.010 0.000 1.107 140 A CA -0.342 51.675 52.037 -0.034 0.000 0.828 140 A CB 0.454 19.416 19.000 -0.063 0.000 1.111 140 A HN 0.816 nan 8.150 nan 0.000 0.498 141 D N -0.440 119.923 120.400 -0.061 0.000 2.123 141 D HA -0.000 4.640 4.640 0.000 0.000 0.200 141 D C 0.229 176.558 176.300 0.047 0.000 0.976 141 D CA 1.531 55.485 54.000 -0.077 0.000 0.831 141 D CB -0.007 40.495 40.800 -0.497 0.000 0.974 141 D HN 0.463 nan 8.370 nan 0.000 0.469 142 I N 2.178 122.756 120.570 0.013 0.000 2.388 142 I HA 0.124 4.294 4.170 0.000 0.000 0.281 142 I C -0.229 175.941 176.117 0.087 0.000 1.046 142 I CA -0.358 60.993 61.300 0.085 0.000 1.187 142 I CB 1.023 39.047 38.000 0.040 0.000 1.351 142 I HN -0.292 nan 8.210 nan 0.000 0.472 143 M N 6.648 126.307 119.600 0.098 0.000 2.144 143 M HA 0.417 4.897 4.480 0.000 0.000 0.356 143 M C -0.504 175.850 176.300 0.091 0.000 1.217 143 M CA -0.368 54.976 55.300 0.073 0.000 1.087 143 M CB 1.194 33.836 32.600 0.069 0.000 1.609 143 M HN 0.317 nan 8.290 nan 0.000 0.467 144 I N 2.989 123.581 120.570 0.036 0.000 2.377 144 I HA 0.400 4.570 4.170 0.000 0.000 0.293 144 I C 0.119 176.173 176.117 -0.106 0.000 0.987 144 I CA 0.182 61.489 61.300 0.012 0.000 1.185 144 I CB 1.651 39.631 38.000 -0.032 0.000 1.341 144 I HN 0.764 nan 8.210 nan 0.000 0.455 145 S N 4.602 120.216 115.700 -0.144 0.000 2.579 145 S HA 0.715 5.185 4.470 0.000 0.000 0.272 145 S C -1.033 173.379 174.600 -0.312 0.000 1.141 145 S CA -0.856 57.213 58.200 -0.218 0.000 0.843 145 S CB 1.230 64.304 63.200 -0.210 0.000 1.122 145 S HN 0.193 nan 8.310 nan 0.000 0.468 146 F N 0.974 120.890 119.950 -0.057 0.000 2.436 146 F HA 0.809 5.337 4.527 0.000 0.000 0.340 146 F C 0.635 176.435 175.800 -0.000 0.000 1.113 146 F CA -0.137 57.856 58.000 -0.011 0.000 1.022 146 F CB 1.886 40.858 39.000 -0.046 0.000 1.128 146 F HN 1.033 nan 8.300 nan 0.000 0.466 147 A N 2.350 125.280 122.820 0.183 0.000 2.556 147 A HA 0.907 5.227 4.320 0.000 0.000 0.294 147 A C -1.707 176.026 177.584 0.248 0.000 1.091 147 A CA -0.745 51.376 52.037 0.141 0.000 0.704 147 A CB 1.623 20.521 19.000 -0.171 0.000 1.300 147 A HN 0.472 nan 8.150 nan 0.000 0.406 148 V N 2.743 122.821 119.914 0.274 0.000 2.735 148 V HA 0.574 4.694 4.120 0.000 0.000 0.310 148 V C 0.668 176.978 176.094 0.361 0.000 1.061 148 V CA -0.893 61.574 62.300 0.278 0.000 0.913 148 V CB 1.553 33.481 31.823 0.175 0.000 1.005 148 V HN 1.084 nan 8.190 nan 0.000 0.428 149 R N 1.428 122.149 120.500 0.368 0.000 3.682 149 R HA -0.249 4.091 4.340 0.000 0.000 0.519 149 R C 0.546 177.052 176.300 0.343 0.000 0.241 149 R CA 1.565 57.851 56.100 0.311 0.000 1.619 149 R CB -1.015 29.398 30.300 0.188 0.000 0.923 149 R HN 0.924 nan 8.270 nan 0.000 0.598 150 E N 3.845 124.160 120.200 0.191 0.000 2.316 150 E HA 0.158 4.508 4.350 0.000 0.000 0.275 150 E C 0.354 177.048 176.600 0.157 0.000 1.029 150 E CA 0.258 56.700 56.400 0.070 0.000 0.871 150 E CB 0.401 30.111 29.700 0.017 0.000 1.022 150 E HN 0.480 nan 8.360 nan 0.000 0.418 151 H N 1.112 120.226 119.070 0.074 0.000 4.181 151 H HA 0.420 4.976 4.556 0.000 0.000 0.406 151 H C 0.536 175.892 175.328 0.048 0.000 1.526 151 H CA -0.389 55.703 56.048 0.075 0.000 1.012 151 H CB 0.133 29.963 29.762 0.112 0.000 1.221 151 H HN 0.455 nan 8.280 nan 0.000 0.765 152 G N 0.434 109.348 108.800 0.190 0.000 3.279 152 G HA2 0.206 4.166 3.960 0.000 0.000 0.230 152 G HA3 0.206 4.166 3.960 0.000 0.000 0.230 152 G C -0.729 174.162 174.900 -0.016 0.000 1.230 152 G CA 0.508 45.645 45.100 0.060 0.000 0.891 152 G HN 0.724 nan 8.290 nan 0.000 0.518 153 D N -2.519 117.805 120.400 -0.128 0.000 2.596 153 D HA 0.298 4.938 4.640 0.000 0.000 0.262 153 D C 0.314 176.490 176.300 -0.206 0.000 1.210 153 D CA -1.225 52.706 54.000 -0.116 0.000 0.873 153 D CB 0.103 41.000 40.800 0.162 0.000 1.408 153 D HN -0.121 nan 8.370 nan 0.000 0.441 154 F N -1.251 118.662 119.950 -0.061 0.000 2.641 154 F HA 0.077 4.604 4.527 0.000 0.000 0.298 154 F C 0.219 175.746 175.800 -0.454 0.000 1.146 154 F CA 0.456 58.305 58.000 -0.252 0.000 1.464 154 F CB -0.094 38.700 39.000 -0.343 0.000 1.101 154 F HN 0.206 nan 8.300 nan 0.000 0.585 155 Y N 1.243 121.547 120.300 0.007 0.000 2.842 155 Y HA 0.299 4.849 4.550 0.001 0.000 0.334 155 Y C -2.192 173.653 175.900 -0.090 0.000 1.019 155 Y CA -3.600 54.479 58.100 -0.035 0.000 1.258 155 Y CB -0.132 38.257 38.460 -0.119 0.000 1.106 155 Y HN -0.195 nan 8.280 nan 0.000 0.545 156 P HA 0.071 nan 4.420 nan 0.000 0.274 156 P C -0.307 177.069 177.300 0.126 0.000 1.237 156 P CA 0.001 63.095 63.100 -0.010 0.000 0.793 156 P CB 1.222 32.934 31.700 0.021 0.000 0.977 157 F N 0.942 121.076 119.950 0.305 0.000 2.403 157 F HA 0.067 4.594 4.527 -0.000 0.000 0.320 157 F C 1.634 177.517 175.800 0.138 0.000 1.176 157 F CA -0.112 58.008 58.000 0.200 0.000 1.206 157 F CB 0.493 39.587 39.000 0.155 0.000 1.235 157 F HN 0.317 nan 8.300 nan 0.000 0.565 158 D N 0.159 120.768 120.400 0.349 0.000 2.738 158 D HA 0.373 5.013 4.640 0.000 0.000 0.246 158 D C 0.532 176.907 176.300 0.125 0.000 1.270 158 D CA 0.041 54.158 54.000 0.195 0.000 0.833 158 D CB 0.001 40.898 40.800 0.162 0.000 1.040 158 D HN 0.767 nan 8.370 nan 0.000 0.487 159 G N 0.714 109.586 108.800 0.119 0.000 2.642 159 G HA2 -0.208 3.752 3.960 0.000 0.000 0.231 159 G HA3 -0.208 3.752 3.960 0.000 0.000 0.231 159 G C -2.620 172.286 174.900 0.009 0.000 1.338 159 G CA -0.867 44.269 45.100 0.060 0.000 0.883 159 G HN 0.308 nan 8.290 nan 0.000 0.570 160 P HA 0.446 nan 4.420 nan 0.000 0.268 160 P C 0.892 178.160 177.300 -0.052 0.000 1.205 160 P CA 1.962 65.029 63.100 -0.056 0.000 0.771 160 P CB 0.645 32.319 31.700 -0.044 0.000 0.858 161 G N 2.413 111.157 108.800 -0.093 0.000 2.804 161 G HA2 -0.267 3.694 3.960 0.000 0.000 0.230 161 G HA3 -0.267 3.694 3.960 0.000 0.000 0.230 161 G C 0.132 175.009 174.900 -0.038 0.000 1.386 161 G CA -0.014 45.044 45.100 -0.069 0.000 0.875 161 G HN 0.644 nan 8.290 nan 0.000 0.557 162 N N -2.555 116.136 118.700 -0.015 0.000 1.504 162 N HA -0.252 4.488 4.740 0.000 0.000 0.155 162 N C 0.827 176.346 175.510 0.014 0.000 0.736 162 N CA 1.616 54.673 53.050 0.012 0.000 1.095 162 N CB -1.369 37.140 38.487 0.035 0.000 1.315 162 N HN 1.560 nan 8.380 nan 0.000 0.467 163 V N 3.009 122.960 119.914 0.062 0.000 2.450 163 V HA 0.001 4.121 4.120 0.000 0.000 0.281 163 V C 1.723 177.833 176.094 0.027 0.000 1.019 163 V CA 0.477 62.838 62.300 0.102 0.000 1.062 163 V CB 0.012 31.973 31.823 0.230 0.000 0.979 163 V HN 0.315 nan 8.190 nan 0.000 0.477 164 L N 4.447 125.657 121.223 -0.020 0.000 2.253 164 L HA 0.492 4.832 4.340 0.000 0.000 0.205 164 L C 0.927 177.787 176.870 -0.016 0.000 1.078 164 L CA 1.022 55.811 54.840 -0.086 0.000 0.805 164 L CB -0.119 41.866 42.059 -0.124 0.000 0.963 164 L HN 0.750 nan 8.230 nan 0.000 0.459 165 A N -0.972 121.872 122.820 0.040 0.000 2.566 165 A HA 0.610 4.930 4.320 0.000 0.000 0.290 165 A C -1.567 176.068 177.584 0.084 0.000 1.071 165 A CA -0.555 51.464 52.037 -0.030 0.000 0.658 165 A CB 0.992 19.810 19.000 -0.304 0.000 1.285 165 A HN 0.358 nan 8.150 nan 0.000 0.427 166 H N -1.020 118.078 119.070 0.046 0.000 3.038 166 H HA 0.832 5.388 4.556 0.000 0.000 0.362 166 H C -0.768 174.424 175.328 -0.227 0.000 1.167 166 H CA -0.530 55.469 56.048 -0.082 0.000 1.197 166 H CB 1.683 31.357 29.762 -0.146 0.000 1.840 166 H HN 1.372 nan 8.280 nan 0.000 0.540 167 A N 2.388 125.165 122.820 -0.070 0.000 2.423 167 A HA 0.588 4.908 4.320 0.000 0.000 0.304 167 A C -1.837 175.555 177.584 -0.321 0.000 1.104 167 A CA -0.776 51.197 52.037 -0.108 0.000 0.757 167 A CB 1.439 20.477 19.000 0.063 0.000 1.313 167 A HN 0.561 nan 8.150 nan 0.000 0.423 168 Y N 0.551 120.742 120.300 -0.182 0.000 2.376 168 Y HA 0.552 5.102 4.550 0.000 0.000 0.325 168 Y C 1.060 176.770 175.900 -0.318 0.000 1.199 168 Y CA 0.222 58.152 58.100 -0.283 0.000 1.206 168 Y CB 1.391 39.697 38.460 -0.257 0.000 1.229 168 Y HN 0.885 nan 8.280 nan 0.000 0.480 169 A N 4.179 126.747 122.820 -0.420 0.000 2.448 169 A HA 0.294 4.614 4.320 0.000 0.000 0.239 169 A C -2.318 175.006 177.584 -0.434 0.000 1.080 169 A CA -1.334 50.306 52.037 -0.663 0.000 0.779 169 A CB -0.675 17.614 19.000 -1.186 0.000 1.026 169 A HN 0.506 nan 8.150 nan 0.000 0.499 170 P HA 0.385 nan 4.420 nan 0.000 0.267 170 P C 0.346 177.097 177.300 -0.915 0.000 1.200 170 P CA 1.096 63.616 63.100 -0.966 0.000 0.772 170 P CB 0.782 31.702 31.700 -1.301 0.000 0.855 171 G N 1.966 110.088 108.800 -1.131 0.000 2.362 171 G HA2 0.202 4.162 3.960 0.000 0.000 0.288 171 G HA3 0.202 4.162 3.960 0.000 0.000 0.288 171 G C -3.394 171.354 174.900 -0.252 0.000 1.305 171 G CA -0.824 43.948 45.100 -0.547 0.000 0.910 171 G HN 0.458 nan 8.290 nan 0.000 0.518 172 P HA 0.516 nan 4.420 nan 0.000 0.276 172 P C 1.137 178.424 177.300 -0.023 0.000 1.252 172 P CA 1.459 64.562 63.100 0.005 0.000 0.802 172 P CB 1.280 32.977 31.700 -0.005 0.000 1.035 173 G N 1.830 110.635 108.800 0.009 0.000 2.565 173 G HA2 -0.373 3.588 3.960 0.000 0.000 0.295 173 G HA3 -0.373 3.588 3.960 0.000 0.000 0.295 173 G C 0.821 175.683 174.900 -0.063 0.000 1.165 173 G CA 0.392 45.476 45.100 -0.027 0.000 0.977 173 G HN 0.515 nan 8.290 nan 0.000 0.546 174 I N 3.170 123.641 120.570 -0.164 0.000 2.567 174 I HA 0.044 4.214 4.170 0.000 0.000 0.257 174 I C 1.213 177.088 176.117 -0.403 0.000 1.184 174 I CA 0.420 61.516 61.300 -0.340 0.000 1.451 174 I CB -0.527 37.138 38.000 -0.558 0.000 1.089 174 I HN 0.421 nan 8.210 nan 0.000 0.441 175 N N 1.137 119.695 118.700 -0.238 0.000 2.479 175 N HA 0.188 4.928 4.740 0.000 0.000 0.257 175 N C 1.221 176.744 175.510 0.021 0.000 1.232 175 N CA 1.099 54.058 53.050 -0.151 0.000 0.920 175 N CB 0.650 39.011 38.487 -0.211 0.000 1.105 175 N HN 0.365 nan 8.380 nan 0.000 0.444 176 G N 1.074 109.922 108.800 0.081 0.000 2.245 176 G HA2 -0.258 3.702 3.960 0.000 0.000 0.264 176 G HA3 -0.258 3.702 3.960 0.000 0.000 0.264 176 G C -0.312 174.740 174.900 0.254 0.000 0.985 176 G CA 0.240 45.526 45.100 0.311 0.000 0.625 176 G HN 0.599 nan 8.290 nan 0.000 0.536 177 D N 1.050 121.572 120.400 0.204 0.000 2.345 177 D HA 0.614 5.254 4.640 0.000 0.000 0.247 177 D C 0.441 176.910 176.300 0.281 0.000 1.108 177 D CA 0.931 55.072 54.000 0.235 0.000 0.894 177 D CB 1.431 42.367 40.800 0.228 0.000 1.203 177 D HN 0.766 nan 8.370 nan 0.000 0.430 178 A N 2.932 125.911 122.820 0.265 0.000 2.304 178 A HA 0.424 4.744 4.320 0.000 0.000 0.314 178 A C -0.761 176.951 177.584 0.214 0.000 1.187 178 A CA -0.648 51.471 52.037 0.138 0.000 0.810 178 A CB 0.547 19.562 19.000 0.025 0.000 1.183 178 A HN 0.648 nan 8.150 nan 0.000 0.487 179 H N 1.086 120.085 119.070 -0.119 0.000 2.457 179 H HA 0.544 5.100 4.556 0.000 0.000 0.335 179 H C -1.528 173.620 175.328 -0.300 0.000 1.115 179 H CA -0.360 55.654 56.048 -0.056 0.000 1.219 179 H CB 1.698 31.541 29.762 0.136 0.000 1.471 179 H HN 0.584 nan 8.280 nan 0.000 0.491 180 F N 0.902 120.816 119.950 -0.060 0.000 2.507 180 F HA 0.074 4.602 4.527 0.000 0.000 0.325 180 F C 0.250 175.874 175.800 -0.293 0.000 1.116 180 F CA -0.982 56.870 58.000 -0.247 0.000 0.930 180 F CB 1.469 40.007 39.000 -0.770 0.000 1.146 180 F HN 0.502 nan 8.300 nan 0.000 0.447 181 D N 2.264 122.334 120.400 -0.549 0.000 2.346 181 D HA -0.007 4.633 4.640 0.000 0.000 0.260 181 D C 0.570 176.942 176.300 0.119 0.000 1.252 181 D CA 0.411 53.945 54.000 -0.777 0.000 0.895 181 D CB 0.612 40.732 40.800 -1.133 0.000 1.097 181 D HN 0.434 nan 8.370 nan 0.000 0.489 182 D N 2.310 122.829 120.400 0.199 0.000 2.349 182 D HA -0.058 4.582 4.640 0.000 0.000 0.224 182 D C 0.307 176.663 176.300 0.094 0.000 1.029 182 D CA 0.173 54.361 54.000 0.314 0.000 0.879 182 D CB 0.291 41.258 40.800 0.280 0.000 0.906 182 D HN 0.368 nan 8.370 nan 0.000 0.528 183 D N 0.154 120.551 120.400 -0.004 0.000 2.340 183 D HA 0.003 4.643 4.640 0.000 0.000 0.220 183 D C 0.213 176.429 176.300 -0.140 0.000 1.039 183 D CA 0.356 54.330 54.000 -0.044 0.000 0.866 183 D CB 0.416 41.205 40.800 -0.018 0.000 0.913 183 D HN 0.232 nan 8.370 nan 0.000 0.523 184 E N 0.196 120.236 120.200 -0.266 0.000 2.227 184 E HA 0.247 4.598 4.350 0.000 0.000 0.268 184 E C -0.193 176.079 176.600 -0.547 0.000 0.990 184 E CA -0.691 55.408 56.400 -0.502 0.000 0.856 184 E CB 1.063 30.200 29.700 -0.939 0.000 1.159 184 E HN -0.146 nan 8.360 nan 0.000 0.401 185 Q N 1.347 120.860 119.800 -0.478 0.000 2.456 185 Q HA 0.180 4.520 4.340 0.000 0.000 0.234 185 Q C -1.553 174.254 176.000 -0.322 0.000 1.061 185 Q CA -0.262 55.363 55.803 -0.296 0.000 0.896 185 Q CB 0.049 28.693 28.738 -0.156 0.000 1.233 185 Q HN 0.341 nan 8.270 nan 0.000 0.506 186 W N 3.146 124.433 121.300 -0.022 0.000 2.303 186 W HA 0.320 4.980 4.660 -0.000 0.000 0.318 186 W C 0.602 177.115 176.519 -0.011 0.000 1.362 186 W CA -0.252 57.087 57.345 -0.010 0.000 1.234 186 W CB 0.748 30.212 29.460 0.006 0.000 1.248 186 W HN 0.543 nan 8.180 nan 0.000 0.546 187 T N -0.749 113.938 114.554 0.223 0.000 2.916 187 T HA 0.442 4.792 4.350 0.000 0.000 0.292 187 T C 0.453 175.243 174.700 0.150 0.000 1.064 187 T CA -1.124 61.060 62.100 0.139 0.000 1.011 187 T CB 2.147 71.066 68.868 0.085 0.000 1.152 187 T HN 0.454 nan 8.240 nan 0.000 0.510 188 K N -0.231 120.231 120.400 0.103 0.000 2.323 188 K HA 0.141 4.461 4.320 0.000 0.000 0.197 188 K C 0.474 177.125 176.600 0.084 0.000 1.043 188 K CA 0.134 56.474 56.287 0.089 0.000 0.997 188 K CB 0.113 32.644 32.500 0.053 0.000 0.807 188 K HN 0.562 nan 8.250 nan 0.000 0.497 189 D N 0.158 120.604 120.400 0.077 0.000 2.507 189 D HA 0.060 4.700 4.640 0.000 0.000 0.280 189 D C 0.409 176.763 176.300 0.091 0.000 1.219 189 D CA 0.239 54.280 54.000 0.068 0.000 1.085 189 D CB 1.015 41.844 40.800 0.048 0.000 1.134 189 D HN 0.024 nan 8.370 nan 0.000 0.583 190 T N -3.056 111.544 114.554 0.077 0.000 3.266 190 T HA 0.126 4.476 4.350 0.000 0.000 0.278 190 T C 0.940 175.680 174.700 0.068 0.000 1.010 190 T CA 0.033 62.188 62.100 0.091 0.000 0.909 190 T CB -0.648 68.269 68.868 0.081 0.000 1.122 190 T HN 0.312 nan 8.240 nan 0.000 0.536 191 T N -2.152 112.433 114.554 0.051 0.000 3.129 191 T HA 0.553 4.903 4.350 0.000 0.000 0.251 191 T C 1.110 175.822 174.700 0.019 0.000 1.117 191 T CA 0.288 62.407 62.100 0.031 0.000 1.034 191 T CB 0.186 69.067 68.868 0.022 0.000 0.968 191 T HN 0.586 nan 8.240 nan 0.000 0.526 192 G N 0.650 109.466 108.800 0.028 0.000 3.008 192 G HA2 0.462 4.422 3.960 0.000 0.000 0.148 192 G HA3 0.462 4.422 3.960 0.000 0.000 0.148 192 G C -1.252 173.648 174.900 0.001 0.000 1.184 192 G CA -0.524 44.566 45.100 -0.017 0.000 1.087 192 G HN 0.195 nan 8.290 nan 0.000 0.602 193 T N 1.668 116.147 114.554 -0.125 0.000 2.738 193 T HA 0.378 4.728 4.350 0.000 0.000 0.298 193 T C 0.002 174.741 174.700 0.064 0.000 0.962 193 T CA -0.273 61.720 62.100 -0.178 0.000 0.972 193 T CB 0.820 69.284 68.868 -0.675 0.000 0.928 193 T HN 0.466 nan 8.240 nan 0.000 0.474 194 N N 2.845 121.663 118.700 0.198 0.000 2.434 194 N HA 0.020 4.760 4.740 0.000 0.000 0.268 194 N C 1.116 176.814 175.510 0.313 0.000 1.256 194 N CA -0.306 52.903 53.050 0.264 0.000 0.914 194 N CB 0.399 39.056 38.487 0.284 0.000 1.088 194 N HN 0.460 nan 8.380 nan 0.000 0.478 195 L N 5.572 127.004 121.223 0.348 0.000 2.083 195 L HA -0.028 4.312 4.340 0.000 0.000 0.209 195 L C 1.594 178.505 176.870 0.067 0.000 1.083 195 L CA 1.659 56.611 54.840 0.187 0.000 0.752 195 L CB -0.889 41.193 42.059 0.038 0.000 0.899 195 L HN 0.741 nan 8.230 nan 0.000 0.433 196 F N -0.575 119.380 119.950 0.008 0.000 2.075 196 F HA -0.232 4.295 4.527 0.000 0.000 0.297 196 F C 2.150 177.930 175.800 -0.032 0.000 1.113 196 F CA 1.922 59.899 58.000 -0.037 0.000 1.218 196 F CB -0.752 38.212 39.000 -0.059 0.000 0.984 196 F HN 0.124 nan 8.300 nan 0.000 0.472 197 L N 0.167 121.126 121.223 -0.440 0.000 2.042 197 L HA -0.161 4.180 4.340 0.000 0.000 0.210 197 L C 2.310 179.068 176.870 -0.187 0.000 1.076 197 L CA 1.650 56.194 54.840 -0.492 0.000 0.749 197 L CB -0.918 41.097 42.059 -0.073 0.000 0.893 197 L HN 0.129 nan 8.230 nan 0.000 0.432 198 V N -0.554 119.353 119.914 -0.011 0.000 2.358 198 V HA -0.228 3.892 4.120 0.000 0.000 0.246 198 V C 2.695 178.909 176.094 0.200 0.000 1.047 198 V CA 1.448 63.808 62.300 0.100 0.000 1.035 198 V CB -1.231 30.722 31.823 0.216 0.000 0.658 198 V HN 0.558 nan 8.190 nan 0.000 0.452 199 A N 0.194 123.101 122.820 0.144 0.000 1.902 199 A HA -0.096 4.224 4.320 0.000 0.000 0.217 199 A C 2.443 180.089 177.584 0.102 0.000 1.181 199 A CA 1.981 54.136 52.037 0.197 0.000 0.623 199 A CB -0.821 18.170 19.000 -0.015 0.000 0.818 199 A HN 0.558 nan 8.150 nan 0.000 0.443 200 A N -0.974 121.795 122.820 -0.085 0.000 1.940 200 A HA -0.225 4.095 4.320 0.000 0.000 0.219 200 A C 2.013 179.766 177.584 0.283 0.000 1.176 200 A CA 2.217 54.250 52.037 -0.007 0.000 0.631 200 A CB -0.848 17.873 19.000 -0.465 0.000 0.814 200 A HN 0.805 nan 8.150 nan 0.000 0.446 201 H N -0.542 118.577 119.070 0.082 0.000 2.363 201 H HA -0.038 4.518 4.556 -0.000 0.000 0.301 201 H C 1.937 177.276 175.328 0.018 0.000 1.074 201 H CA 1.642 57.748 56.048 0.095 0.000 1.354 201 H CB 0.126 29.926 29.762 0.062 0.000 1.397 201 H HN 0.369 nan 8.280 nan 0.000 0.516 202 E N 0.414 120.719 120.200 0.175 0.000 2.106 202 E HA -0.104 4.246 4.350 0.000 0.000 0.192 202 E C 2.234 178.858 176.600 0.041 0.000 0.984 202 E CA 0.474 56.937 56.400 0.105 0.000 0.806 202 E CB 0.004 29.722 29.700 0.029 0.000 0.750 202 E HN 0.548 nan 8.360 nan 0.000 0.458 203 I N 0.841 121.444 120.570 0.055 0.000 2.493 203 I HA -0.091 4.080 4.170 0.000 0.000 0.254 203 I C 2.299 178.246 176.117 -0.284 0.000 1.160 203 I CA 0.966 62.242 61.300 -0.041 0.000 1.445 203 I CB -1.652 36.348 38.000 -0.000 0.000 1.086 203 I HN 0.040 nan 8.210 nan 0.000 0.433 204 G N 0.583 109.178 108.800 -0.341 0.000 2.476 204 G HA2 -0.268 3.692 3.960 0.000 0.000 0.218 204 G HA3 -0.268 3.692 3.960 0.000 0.000 0.218 204 G C 1.569 176.275 174.900 -0.323 0.000 1.164 204 G CA 0.735 45.444 45.100 -0.651 0.000 0.768 204 G HN 0.366 nan 8.290 nan 0.000 0.560 205 H N 0.830 119.845 119.070 -0.093 0.000 2.357 205 H HA 0.012 4.568 4.556 -0.000 0.000 0.301 205 H C 3.056 178.417 175.328 0.056 0.000 1.082 205 H CA 1.344 57.449 56.048 0.095 0.000 1.342 205 H CB -0.557 29.262 29.762 0.095 0.000 1.389 205 H HN 0.289 nan 8.280 nan 0.000 0.511 206 S N 0.622 116.407 115.700 0.143 0.000 2.420 206 S HA -0.094 4.377 4.470 0.000 0.000 0.237 206 S C 2.232 176.997 174.600 0.275 0.000 1.023 206 S CA 0.824 59.128 58.200 0.173 0.000 0.991 206 S CB -0.174 63.124 63.200 0.164 0.000 0.792 206 S HN 0.297 nan 8.310 nan 0.000 0.488 207 L N -0.285 121.029 121.223 0.151 0.000 2.529 207 L HA 0.278 4.618 4.340 0.000 0.000 0.223 207 L C 1.722 178.734 176.870 0.237 0.000 1.113 207 L CA 0.532 55.523 54.840 0.252 0.000 0.861 207 L CB -0.023 42.041 42.059 0.007 0.000 1.012 207 L HN 0.519 nan 8.230 nan 0.000 0.461 208 G N -0.120 108.779 108.800 0.165 0.000 2.273 208 G HA2 -0.140 3.820 3.960 0.000 0.000 0.162 208 G HA3 -0.140 3.820 3.960 0.000 0.000 0.162 208 G C -0.052 175.038 174.900 0.316 0.000 1.006 208 G CA -0.684 44.548 45.100 0.220 0.000 0.704 208 G HN 0.065 nan 8.290 nan 0.000 0.487 209 L N 1.427 122.770 121.223 0.201 0.000 2.289 209 L HA 0.700 5.040 4.340 0.000 0.000 0.285 209 L C 0.674 177.542 176.870 -0.003 0.000 1.049 209 L CA -1.065 53.812 54.840 0.062 0.000 0.804 209 L CB 0.999 43.008 42.059 -0.082 0.000 1.195 209 L HN 0.137 nan 8.230 nan 0.000 0.428 210 F N 2.393 122.065 119.950 -0.463 0.000 2.272 210 F HA 0.319 4.845 4.527 -0.001 0.000 0.316 210 F C 0.580 176.224 175.800 -0.259 0.000 1.068 210 F CA -0.778 56.761 58.000 -0.769 0.000 1.114 210 F CB 0.464 38.884 39.000 -0.967 0.000 1.611 210 F HN 0.344 nan 8.300 nan 0.000 0.519 211 H N 0.518 118.792 119.070 -1.327 0.000 2.975 211 H HA 0.234 4.790 4.556 -0.000 0.000 0.303 211 H C -0.512 174.640 175.328 -0.293 0.000 1.023 211 H CA -0.093 55.530 56.048 -0.708 0.000 1.473 211 H CB 0.292 29.555 29.762 -0.831 0.000 1.498 211 H HN 0.293 nan 8.280 nan 0.000 0.549 212 S N 2.835 118.584 115.700 0.081 0.000 2.422 212 S HA 0.192 4.662 4.470 0.000 0.000 0.298 212 S C 1.311 176.036 174.600 0.208 0.000 1.118 212 S CA -0.491 57.803 58.200 0.157 0.000 1.083 212 S CB 1.399 64.728 63.200 0.216 0.000 0.971 212 S HN 0.846 nan 8.310 nan 0.000 0.478 213 A N 3.093 126.012 122.820 0.165 0.000 2.204 213 A HA -0.154 4.166 4.320 0.000 0.000 0.220 213 A C 1.178 178.851 177.584 0.148 0.000 1.165 213 A CA 0.997 53.147 52.037 0.189 0.000 0.671 213 A CB -0.516 18.549 19.000 0.107 0.000 0.792 213 A HN 0.686 nan 8.150 nan 0.000 0.473 214 N N 0.183 118.936 118.700 0.088 0.000 2.452 214 N HA 0.084 4.824 4.740 0.000 0.000 0.266 214 N C 0.850 176.209 175.510 -0.253 0.000 1.175 214 N CA 0.751 53.780 53.050 -0.036 0.000 0.945 214 N CB 0.707 39.205 38.487 0.020 0.000 1.063 214 N HN 0.167 nan 8.380 nan 0.000 0.472 215 T N 2.605 116.862 114.554 -0.495 0.000 2.881 215 T HA -0.106 4.245 4.350 0.000 0.000 0.270 215 T C 0.720 175.153 174.700 -0.446 0.000 1.068 215 T CA 1.305 62.848 62.100 -0.928 0.000 1.131 215 T CB 0.045 68.572 68.868 -0.568 0.000 0.871 215 T HN 0.542 nan 8.240 nan 0.000 0.479 216 E N 0.698 120.777 120.200 -0.202 0.000 2.479 216 E HA 0.398 4.748 4.350 0.000 0.000 0.193 216 E C 0.483 177.080 176.600 -0.006 0.000 1.049 216 E CA -0.180 56.175 56.400 -0.075 0.000 0.870 216 E CB 0.059 29.725 29.700 -0.056 0.000 0.944 216 E HN 0.480 nan 8.360 nan 0.000 0.492 217 A N 0.417 123.249 122.820 0.020 0.000 2.304 217 A HA 0.292 4.613 4.320 0.000 0.000 0.301 217 A C 0.972 178.679 177.584 0.205 0.000 1.132 217 A CA -0.494 51.608 52.037 0.108 0.000 0.819 217 A CB 0.477 19.558 19.000 0.135 0.000 1.094 217 A HN 0.254 nan 8.150 nan 0.000 0.492 218 L N 2.018 123.380 121.223 0.232 0.000 2.083 218 L HA -0.105 4.235 4.340 0.000 0.000 0.209 218 L C 1.733 178.851 176.870 0.413 0.000 1.083 218 L CA 1.978 57.019 54.840 0.335 0.000 0.752 218 L CB -0.399 41.862 42.059 0.338 0.000 0.899 218 L HN 0.672 nan 8.230 nan 0.000 0.433 219 M N -1.086 118.698 119.600 0.306 0.000 2.682 219 M HA -0.012 4.468 4.480 0.000 0.000 0.235 219 M C -0.051 176.459 176.300 0.350 0.000 1.114 219 M CA -0.046 55.378 55.300 0.206 0.000 1.053 219 M CB -1.517 31.112 32.600 0.047 0.000 1.599 219 M HN 0.209 nan 8.290 nan 0.000 0.520 220 Y N 4.298 124.712 120.300 0.190 0.000 2.526 220 Y HA 0.110 4.661 4.550 0.001 0.000 0.330 220 Y C -1.218 174.693 175.900 0.017 0.000 1.156 220 Y CA -1.890 56.250 58.100 0.066 0.000 1.419 220 Y CB 0.559 39.042 38.460 0.039 0.000 1.250 220 Y HN 0.077 nan 8.280 nan 0.000 0.540 221 P HA -0.138 nan 4.420 nan 0.000 0.229 221 P C -0.519 176.455 177.300 -0.542 0.000 1.150 221 P CA 1.186 63.868 63.100 -0.698 0.000 0.765 221 P CB 0.134 31.195 31.700 -1.065 0.000 0.783 222 L N 0.143 121.007 121.223 -0.599 0.000 2.277 222 L HA 0.342 4.682 4.340 0.000 0.000 0.284 222 L C 0.103 176.646 176.870 -0.544 0.000 1.028 222 L CA -1.328 53.228 54.840 -0.473 0.000 0.835 222 L CB 0.594 42.420 42.059 -0.388 0.000 1.215 222 L HN -0.114 nan 8.230 nan 0.000 0.425 223 Y N 3.518 123.535 120.300 -0.472 0.000 2.377 223 Y HA 0.243 4.793 4.550 0.000 0.000 0.330 223 Y C -0.320 175.378 175.900 -0.335 0.000 1.108 223 Y CA 0.043 57.929 58.100 -0.356 0.000 1.308 223 Y CB 0.386 38.721 38.460 -0.208 0.000 1.216 223 Y HN 0.493 nan 8.280 nan 0.000 0.518 224 H N 2.158 120.851 119.070 -0.628 0.000 2.637 224 H HA 0.309 4.865 4.556 -0.000 0.000 0.363 224 H C -0.466 174.422 175.328 -0.733 0.000 1.131 224 H CA -1.178 54.597 56.048 -0.455 0.000 1.183 224 H CB 1.478 31.120 29.762 -0.198 0.000 1.637 224 H HN 0.549 nan 8.280 nan 0.000 0.531 225 S N 3.525 119.051 115.700 -0.291 0.000 3.355 225 S HA -0.069 4.401 4.470 0.000 0.000 0.293 225 S C 1.457 175.991 174.600 -0.109 0.000 1.197 225 S CA -0.280 57.804 58.200 -0.193 0.000 1.117 225 S CB -0.346 62.846 63.200 -0.013 0.000 1.587 225 S HN 0.424 nan 8.310 nan 0.000 0.536 226 L N 4.083 125.221 121.223 -0.141 0.000 1.963 226 L HA -0.260 4.080 4.340 0.000 0.000 0.220 226 L C 1.632 178.504 176.870 0.002 0.000 1.076 226 L CA 2.802 57.617 54.840 -0.041 0.000 0.772 226 L CB -1.058 40.996 42.059 -0.009 0.000 0.892 226 L HN 0.779 nan 8.230 nan 0.000 0.435 227 T N -3.138 111.430 114.554 0.022 0.000 11.026 227 T HA -0.216 4.134 4.350 0.000 0.000 0.370 227 T C 0.325 175.053 174.700 0.046 0.000 1.769 227 T CA 1.125 63.246 62.100 0.034 0.000 2.867 227 T CB -1.445 67.435 68.868 0.019 0.000 2.395 227 T HN 0.518 nan 8.240 nan 0.000 0.767 228 D N 2.410 122.841 120.400 0.052 0.000 2.631 228 D HA 0.411 5.052 4.640 0.000 0.000 0.227 228 D C 1.421 177.785 176.300 0.107 0.000 1.146 228 D CA -0.156 53.883 54.000 0.066 0.000 1.009 228 D CB 0.510 41.344 40.800 0.055 0.000 1.057 228 D HN 0.548 nan 8.370 nan 0.000 0.509 229 L N -1.729 119.557 121.223 0.105 0.000 2.554 229 L HA 0.110 4.450 4.340 0.000 0.000 0.226 229 L C 1.639 178.587 176.870 0.129 0.000 1.137 229 L CA 0.732 55.657 54.840 0.143 0.000 0.863 229 L CB -0.685 41.436 42.059 0.104 0.000 0.985 229 L HN -0.147 nan 8.230 nan 0.000 0.451 230 T N -0.041 114.565 114.554 0.087 0.000 2.995 230 T HA -0.003 4.348 4.350 0.000 0.000 0.269 230 T C 1.621 176.364 174.700 0.072 0.000 1.091 230 T CA 1.391 63.527 62.100 0.060 0.000 1.128 230 T CB -0.161 68.730 68.868 0.039 0.000 0.891 230 T HN 0.440 nan 8.240 nan 0.000 0.492 231 R N -0.285 120.274 120.500 0.098 0.000 2.509 231 R HA 0.306 4.647 4.340 0.000 0.000 0.300 231 R C -0.260 176.105 176.300 0.110 0.000 0.985 231 R CA -0.439 55.707 56.100 0.077 0.000 1.092 231 R CB 0.099 30.429 30.300 0.051 0.000 1.237 231 R HN 0.228 nan 8.270 nan 0.000 0.546 232 F N 2.304 122.279 119.950 0.043 0.000 2.578 232 F HA 0.133 4.661 4.527 0.001 0.000 0.376 232 F C 0.071 175.895 175.800 0.040 0.000 1.085 232 F CA 0.179 58.218 58.000 0.065 0.000 1.260 232 F CB 0.403 39.489 39.000 0.144 0.000 1.095 232 F HN -0.180 nan 8.300 nan 0.000 0.573 233 R N 6.695 126.671 120.500 -0.874 0.000 2.564 233 R HA 0.327 4.667 4.340 0.000 0.000 0.284 233 R C -1.292 174.469 176.300 -0.897 0.000 1.031 233 R CA -0.986 54.715 56.100 -0.666 0.000 0.904 233 R CB 1.798 31.912 30.300 -0.309 0.000 1.199 233 R HN 0.751 nan 8.270 nan 0.000 0.443 234 L N 2.875 123.700 121.223 -0.663 0.000 2.477 234 L HA 0.046 4.386 4.340 0.000 0.000 0.272 234 L C 1.054 177.767 176.870 -0.262 0.000 1.157 234 L CA 0.290 54.862 54.840 -0.447 0.000 0.889 234 L CB 0.593 42.462 42.059 -0.316 0.000 1.158 234 L HN 0.741 nan 8.230 nan 0.000 0.473 235 S N 2.636 118.230 115.700 -0.176 0.000 2.584 235 S HA 0.023 4.494 4.470 0.000 0.000 0.270 235 S C 0.800 175.373 174.600 -0.045 0.000 1.346 235 S CA -0.445 57.701 58.200 -0.091 0.000 1.018 235 S CB 1.048 64.226 63.200 -0.037 0.000 0.899 235 S HN 0.701 nan 8.310 nan 0.000 0.542 236 Q N 0.301 120.088 119.800 -0.022 0.000 2.181 236 Q HA -0.184 4.156 4.340 0.000 0.000 0.205 236 Q C 1.533 177.556 176.000 0.038 0.000 0.980 236 Q CA 1.824 57.629 55.803 0.004 0.000 0.862 236 Q CB -0.339 28.406 28.738 0.012 0.000 0.905 236 Q HN 0.920 nan 8.270 nan 0.000 0.429 237 D N 0.745 121.187 120.400 0.069 0.000 2.123 237 D HA -0.180 4.460 4.640 0.000 0.000 0.196 237 D C 1.365 177.730 176.300 0.107 0.000 0.992 237 D CA 1.271 55.358 54.000 0.145 0.000 0.833 237 D CB 0.030 40.931 40.800 0.168 0.000 0.954 237 D HN 0.152 nan 8.370 nan 0.000 0.455 238 D N -0.227 120.229 120.400 0.093 0.000 2.117 238 D HA -0.120 4.520 4.640 0.000 0.000 0.197 238 D C 2.331 178.694 176.300 0.105 0.000 0.987 238 D CA 0.665 54.748 54.000 0.138 0.000 0.829 238 D CB -0.068 40.814 40.800 0.136 0.000 0.961 238 D HN 0.384 nan 8.370 nan 0.000 0.460 239 I N 1.435 122.028 120.570 0.038 0.000 2.142 239 I HA -0.266 3.904 4.170 0.000 0.000 0.240 239 I C 2.138 178.232 176.117 -0.039 0.000 1.078 239 I CA 0.796 62.113 61.300 0.028 0.000 1.343 239 I CB -0.328 37.674 38.000 0.003 0.000 1.046 239 I HN -0.084 nan 8.210 nan 0.000 0.405 240 N N 1.313 119.963 118.700 -0.084 0.000 2.061 240 N HA -0.159 4.581 4.740 0.000 0.000 0.193 240 N C 1.875 177.021 175.510 -0.607 0.000 1.030 240 N CA 1.854 54.795 53.050 -0.181 0.000 0.856 240 N CB -0.873 37.614 38.487 0.000 0.000 1.023 240 N HN 0.452 nan 8.380 nan 0.000 0.424 241 G N 0.302 108.535 108.800 -0.946 0.000 2.408 241 G HA2 -0.164 3.796 3.960 0.000 0.000 0.217 241 G HA3 -0.164 3.796 3.960 0.000 0.000 0.217 241 G C 1.544 176.131 174.900 -0.521 0.000 1.150 241 G CA 0.282 44.533 45.100 -1.415 0.000 0.776 241 G HN 0.283 nan 8.290 nan 0.000 0.542 242 I N 0.008 120.474 120.570 -0.173 0.000 2.876 242 I HA 0.100 4.271 4.170 0.000 0.000 0.264 242 I C 2.494 178.635 176.117 0.039 0.000 1.204 242 I CA 0.693 62.006 61.300 0.023 0.000 1.485 242 I CB 0.060 38.233 38.000 0.288 0.000 1.103 242 I HN 0.165 nan 8.210 nan 0.000 0.446 243 Q N -0.595 119.194 119.800 -0.018 0.000 2.389 243 Q HA -0.057 4.283 4.340 0.000 0.000 0.204 243 Q C 2.201 178.174 176.000 -0.045 0.000 0.944 243 Q CA 1.134 56.945 55.803 0.012 0.000 0.908 243 Q CB 0.011 28.759 28.738 0.017 0.000 1.002 243 Q HN 0.633 nan 8.270 nan 0.000 0.493 244 S N 0.132 115.754 115.700 -0.130 0.000 2.406 244 S HA -0.052 4.418 4.470 0.000 0.000 0.228 244 S C 1.859 176.384 174.600 -0.125 0.000 1.020 244 S CA 0.518 58.665 58.200 -0.088 0.000 0.965 244 S CB -0.211 62.954 63.200 -0.058 0.000 0.798 244 S HN 0.254 nan 8.310 nan 0.000 0.488 245 L N -1.070 120.010 121.223 -0.238 0.000 2.068 245 L HA 0.119 4.459 4.340 0.000 0.000 0.204 245 L C 1.679 178.168 176.870 -0.636 0.000 1.076 245 L CA 1.193 55.721 54.840 -0.520 0.000 0.753 245 L CB -0.247 41.334 42.059 -0.796 0.000 0.910 245 L HN 0.357 nan 8.230 nan 0.000 0.439 246 Y N -1.128 119.192 120.300 0.033 0.000 2.563 246 Y HA 0.475 5.026 4.550 0.001 0.000 0.250 246 Y C 1.082 177.001 175.900 0.032 0.000 1.126 246 Y CA -0.035 58.089 58.100 0.039 0.000 1.231 246 Y CB 0.489 38.978 38.460 0.049 0.000 1.288 246 Y HN 0.133 nan 8.280 nan 0.000 0.537 247 G N 1.801 110.672 108.800 0.119 0.000 2.796 247 G HA2 -0.187 3.773 3.960 0.000 0.000 0.571 247 G HA3 -0.187 3.773 3.960 0.000 0.000 0.571 247 G C -2.955 172.002 174.900 0.095 0.000 1.370 247 G CA -1.010 44.142 45.100 0.086 0.000 0.856 247 G HN -0.002 nan 8.290 nan 0.000 0.538 248 P HA 0.363 nan 4.420 nan 0.000 0.276 248 P C -2.493 174.843 177.300 0.060 0.000 1.244 248 P CA -1.172 61.965 63.100 0.061 0.000 0.801 248 P CB 0.994 32.720 31.700 0.044 0.000 1.006 249 P HA 0.303 nan 4.420 nan 0.000 0.278 249 P C -2.585 174.735 177.300 0.033 0.000 1.238 249 P CA -2.097 61.030 63.100 0.045 0.000 0.794 249 P CB -0.879 30.848 31.700 0.045 0.000 0.955 250 P HA 0.127 nan 4.420 nan 0.000 0.266 250 P C -1.659 175.653 177.300 0.020 0.000 1.215 250 P CA 0.575 63.688 63.100 0.022 0.000 0.763 250 P CB 0.548 32.258 31.700 0.017 0.000 0.806 251 D N 0.000 120.411 120.400 0.019 0.000 6.856 251 D HA 0.000 4.640 4.640 0.000 0.000 0.175 251 D CA 0.000 54.010 54.000 0.017 0.000 0.868 251 D CB 0.000 40.810 40.800 0.017 0.000 0.688 251 D HN 0.000 nan 8.370 nan 0.000 0.683