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 1b8y_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 QSLYGPP 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 0.000 175.818 175.800 0.031 0.000 0.967 83 F CA 0.000 58.026 58.000 0.043 0.000 1.383 83 F CB 0.000 39.031 39.000 0.051 0.000 1.145 84 R N 0.870 121.506 120.500 0.227 0.000 2.725 84 R HA 0.751 5.081 4.340 -0.017 0.000 0.277 84 R C -1.200 175.216 176.300 0.193 0.000 0.987 84 R CA -0.261 55.914 56.100 0.124 0.000 0.901 84 R CB 2.413 32.775 30.300 0.103 0.000 1.207 84 R HN 1.079 nan 8.270 nan 0.000 0.463 85 T N -0.590 114.048 114.554 0.140 0.000 2.937 85 T HA 0.504 4.844 4.350 -0.017 0.000 0.283 85 T C 0.047 174.720 174.700 -0.046 0.000 1.012 85 T CA -0.617 61.530 62.100 0.078 0.000 0.997 85 T CB 0.635 69.583 68.868 0.133 0.000 1.136 85 T HN 0.229 nan 8.240 nan 0.000 0.551 86 F N 1.447 121.405 119.950 0.014 0.000 2.444 86 F HA 0.383 4.902 4.527 -0.013 0.000 0.331 86 F C -1.844 173.875 175.800 -0.134 0.000 1.167 86 F CA -1.921 55.988 58.000 -0.151 0.000 1.262 86 F CB -0.284 38.604 39.000 -0.187 0.000 1.196 86 F HN 0.351 nan 8.300 nan 0.000 0.583 87 P HA 0.093 nan 4.420 nan 0.000 0.261 87 P C 0.488 177.779 177.300 -0.015 0.000 1.183 87 P CA 1.069 64.156 63.100 -0.021 0.000 0.761 87 P CB 0.229 31.890 31.700 -0.065 0.000 0.785 88 G N 4.093 112.881 108.800 -0.021 0.000 2.148 88 G HA2 -0.275 3.675 3.960 -0.017 0.000 0.254 88 G HA3 -0.275 3.675 3.960 -0.017 0.000 0.254 88 G C 0.416 175.297 174.900 -0.031 0.000 0.981 88 G CA -0.196 44.885 45.100 -0.032 0.000 0.670 88 G HN 0.625 nan 8.290 nan 0.000 0.528 89 I N -0.752 119.817 120.570 -0.003 0.000 3.738 89 I HA -0.152 4.008 4.170 -0.017 0.000 0.126 89 I C -1.210 174.883 176.117 -0.040 0.000 1.027 89 I CA 0.529 61.831 61.300 0.004 0.000 2.739 89 I CB -2.482 35.515 38.000 -0.006 0.000 1.336 89 I HN 0.357 nan 8.210 nan 0.000 0.342 90 P HA 0.287 nan 4.420 nan 0.000 0.268 90 P C 0.035 177.243 177.300 -0.154 0.000 1.204 90 P CA 0.190 63.197 63.100 -0.155 0.000 0.768 90 P CB 1.361 32.911 31.700 -0.249 0.000 0.842 91 K N 2.228 122.515 120.400 -0.189 0.000 2.536 91 K HA 0.337 4.647 4.320 -0.017 0.000 0.269 91 K C -1.459 175.080 176.600 -0.103 0.000 0.965 91 K CA -0.957 55.264 56.287 -0.111 0.000 0.860 91 K CB 0.924 33.340 32.500 -0.140 0.000 1.423 91 K HN 0.225 nan 8.250 nan 0.000 0.438 92 W N 1.911 123.369 121.300 0.263 0.000 2.238 92 W HA 0.349 4.999 4.660 -0.015 0.000 0.321 92 W C 0.616 177.241 176.519 0.177 0.000 1.293 92 W CA -0.665 56.776 57.345 0.161 0.000 1.204 92 W CB 0.771 30.271 29.460 0.066 0.000 1.167 92 W HN 0.232 nan 8.180 nan 0.000 0.553 93 R N 4.053 124.741 120.500 0.313 0.000 3.559 93 R HA 0.198 4.528 4.340 -0.017 0.000 0.273 93 R C -0.591 175.816 176.300 0.179 0.000 1.423 93 R CA -0.371 55.854 56.100 0.208 0.000 1.581 93 R CB -0.232 30.140 30.300 0.120 0.000 1.338 93 R HN 0.592 nan 8.270 nan 0.000 0.667 94 K N -2.289 118.224 120.400 0.188 0.000 2.675 94 K HA 0.085 4.395 4.320 -0.017 0.000 0.280 94 K C 0.064 176.674 176.600 0.017 0.000 0.993 94 K CA -0.719 55.622 56.287 0.091 0.000 0.863 94 K CB 0.733 33.274 32.500 0.067 0.000 1.438 94 K HN 0.010 nan 8.250 nan 0.000 0.389 95 T N -2.761 111.779 114.554 -0.024 0.000 3.014 95 T HA 0.064 4.404 4.350 -0.017 0.000 0.250 95 T C 0.135 174.728 174.700 -0.178 0.000 1.060 95 T CA 0.559 62.592 62.100 -0.112 0.000 1.040 95 T CB -0.288 68.549 68.868 -0.052 0.000 0.971 95 T HN 0.654 nan 8.240 nan 0.000 0.497 96 H N 0.961 119.902 119.070 -0.215 0.000 2.641 96 H HA 0.629 5.175 4.556 -0.017 0.000 0.295 96 H C -1.042 174.118 175.328 -0.279 0.000 1.070 96 H CA -1.321 54.584 56.048 -0.239 0.000 1.257 96 H CB -0.073 29.607 29.762 -0.137 0.000 1.393 96 H HN 0.056 nan 8.280 nan 0.000 0.464 97 L N 3.797 124.517 121.223 -0.839 0.000 2.344 97 L HA 0.472 4.802 4.340 -0.017 0.000 0.272 97 L C 0.368 176.906 176.870 -0.552 0.000 1.035 97 L CA -0.494 53.914 54.840 -0.721 0.000 0.807 97 L CB 1.772 43.364 42.059 -0.778 0.000 1.237 97 L HN 0.817 nan 8.230 nan 0.000 0.442 98 T N -0.790 113.569 114.554 -0.325 0.000 2.887 98 T HA 0.759 5.099 4.350 -0.017 0.000 0.288 98 T C -0.785 173.929 174.700 0.023 0.000 1.021 98 T CA -0.629 61.384 62.100 -0.146 0.000 1.000 98 T CB 1.656 70.417 68.868 -0.179 0.000 1.034 98 T HN 0.424 nan 8.240 nan 0.000 0.467 99 Y N -0.200 120.043 120.300 -0.095 0.000 2.576 99 Y HA 0.843 5.383 4.550 -0.016 0.000 0.346 99 Y C -0.597 175.237 175.900 -0.109 0.000 1.018 99 Y CA -1.666 56.382 58.100 -0.088 0.000 1.050 99 Y CB 1.758 40.164 38.460 -0.091 0.000 1.280 99 Y HN 0.993 nan 8.280 nan 0.000 0.474 100 R N 3.361 123.826 120.500 -0.059 0.000 2.538 100 R HA 0.593 4.923 4.340 -0.017 0.000 0.292 100 R C -1.936 174.364 176.300 0.001 0.000 1.008 100 R CA -0.725 55.285 56.100 -0.150 0.000 0.896 100 R CB 1.378 31.621 30.300 -0.095 0.000 1.187 100 R HN 0.969 nan 8.270 nan 0.000 0.440 101 I N 6.375 126.929 120.570 -0.028 0.000 2.294 101 I HA 0.042 4.201 4.170 -0.017 0.000 0.295 101 I C 1.626 177.720 176.117 -0.037 0.000 1.098 101 I CA -0.295 60.981 61.300 -0.039 0.000 1.277 101 I CB 1.636 39.569 38.000 -0.112 0.000 1.434 101 I HN 0.599 nan 8.210 nan 0.000 0.498 102 V N 5.739 125.659 119.914 0.012 0.000 2.453 102 V HA -0.056 4.054 4.120 -0.017 0.000 0.247 102 V C 0.585 176.731 176.094 0.086 0.000 1.048 102 V CA 1.689 64.026 62.300 0.062 0.000 1.049 102 V CB -0.443 31.431 31.823 0.084 0.000 0.672 102 V HN 0.948 nan 8.190 nan 0.000 0.457 103 N N -1.980 116.753 118.700 0.054 0.000 2.972 103 N HA 0.406 5.136 4.740 -0.017 0.000 0.262 103 N C -1.674 173.816 175.510 -0.033 0.000 1.478 103 N CA -0.856 52.267 53.050 0.122 0.000 0.841 103 N CB 0.983 39.577 38.487 0.179 0.000 1.512 103 N HN 0.168 nan 8.380 nan 0.000 0.548 104 Y N -1.294 119.030 120.300 0.041 0.000 2.477 104 Y HA 0.493 5.033 4.550 -0.016 0.000 0.347 104 Y C 0.495 176.075 175.900 -0.534 0.000 0.981 104 Y CA -0.829 57.109 58.100 -0.269 0.000 1.033 104 Y CB 2.414 40.777 38.460 -0.161 0.000 1.245 104 Y HN 0.642 nan 8.280 nan 0.000 0.455 105 T N 3.689 117.609 114.554 -1.056 0.000 2.932 105 T HA 0.087 4.427 4.350 -0.017 0.000 0.312 105 T C -1.614 172.947 174.700 -0.232 0.000 1.071 105 T CA -1.159 60.525 62.100 -0.693 0.000 1.128 105 T CB 0.602 68.945 68.868 -0.875 0.000 0.984 105 T HN 0.464 nan 8.240 nan 0.000 0.549 106 P HA -0.003 nan 4.420 nan 0.000 0.222 106 P C 0.796 178.076 177.300 -0.034 0.000 1.147 106 P CA 0.675 63.748 63.100 -0.045 0.000 0.790 106 P CB 0.164 31.857 31.700 -0.012 0.000 0.780 107 D N -1.368 119.022 120.400 -0.017 0.000 2.224 107 D HA -0.007 4.623 4.640 -0.017 0.000 0.205 107 D C 0.604 176.915 176.300 0.018 0.000 0.965 107 D CA 1.002 55.018 54.000 0.026 0.000 0.852 107 D CB 0.042 40.906 40.800 0.105 0.000 0.947 107 D HN 0.115 nan 8.370 nan 0.000 0.494 108 L N 0.758 121.976 121.223 -0.009 0.000 2.354 108 L HA 0.398 4.728 4.340 -0.017 0.000 0.264 108 L C -2.155 174.696 176.870 -0.031 0.000 1.008 108 L CA -2.364 52.474 54.840 -0.004 0.000 0.819 108 L CB 1.654 43.719 42.059 0.010 0.000 1.339 108 L HN -0.227 nan 8.230 nan 0.000 0.420 109 P HA 0.157 nan 4.420 nan 0.000 0.270 109 P C 0.129 177.394 177.300 -0.059 0.000 1.223 109 P CA -0.274 62.792 63.100 -0.056 0.000 0.785 109 P CB 0.903 32.577 31.700 -0.044 0.000 0.923 110 K N 0.835 121.148 120.400 -0.145 0.000 2.209 110 K HA -0.145 4.165 4.320 -0.017 0.000 0.204 110 K C 1.572 178.166 176.600 -0.011 0.000 1.048 110 K CA 1.691 57.859 56.287 -0.197 0.000 0.940 110 K CB -0.265 31.910 32.500 -0.542 0.000 0.729 110 K HN 0.627 nan 8.250 nan 0.000 0.451 111 D N 0.994 121.379 120.400 -0.026 0.000 2.178 111 D HA -0.138 4.492 4.640 -0.017 0.000 0.202 111 D C 1.723 178.042 176.300 0.032 0.000 0.974 111 D CA 1.221 55.230 54.000 0.015 0.000 0.841 111 D CB 0.006 40.804 40.800 -0.002 0.000 0.953 111 D HN 0.106 nan 8.370 nan 0.000 0.478 112 A N 1.211 124.044 122.820 0.021 0.000 1.930 112 A HA -0.029 4.281 4.320 -0.017 0.000 0.217 112 A C 2.564 180.173 177.584 0.041 0.000 1.175 112 A CA 1.703 53.755 52.037 0.024 0.000 0.627 112 A CB -0.837 18.174 19.000 0.017 0.000 0.815 112 A HN 0.262 nan 8.150 nan 0.000 0.443 113 V N -0.047 119.911 119.914 0.073 0.000 2.379 113 V HA -0.174 3.936 4.120 -0.017 0.000 0.245 113 V C 1.768 177.919 176.094 0.095 0.000 1.044 113 V CA 2.723 65.070 62.300 0.079 0.000 1.036 113 V CB -0.766 31.107 31.823 0.084 0.000 0.664 113 V HN 0.463 nan 8.190 nan 0.000 0.453 114 D N 0.435 120.939 120.400 0.174 0.000 2.116 114 D HA -0.176 4.454 4.640 -0.017 0.000 0.193 114 D C 2.398 178.748 176.300 0.082 0.000 0.998 114 D CA 1.965 56.059 54.000 0.156 0.000 0.836 114 D CB -0.533 40.376 40.800 0.182 0.000 0.951 114 D HN 0.538 nan 8.370 nan 0.000 0.449 115 S N -0.510 115.224 115.700 0.057 0.000 2.382 115 S HA -0.148 4.312 4.470 -0.017 0.000 0.228 115 S C 1.941 176.541 174.600 0.000 0.000 1.027 115 S CA 1.379 59.590 58.200 0.018 0.000 0.991 115 S CB -0.150 63.051 63.200 0.002 0.000 0.823 115 S HN 0.306 nan 8.310 nan 0.000 0.469 116 A N 0.751 123.584 122.820 0.021 0.000 1.897 116 A HA 0.010 4.320 4.320 -0.017 0.000 0.215 116 A C 2.393 180.027 177.584 0.083 0.000 1.181 116 A CA 1.625 53.706 52.037 0.074 0.000 0.620 116 A CB -0.991 18.044 19.000 0.058 0.000 0.821 116 A HN 0.779 nan 8.150 nan 0.000 0.443 117 V N 0.188 120.089 119.914 -0.021 0.000 2.548 117 V HA -0.168 3.942 4.120 -0.017 0.000 0.249 117 V C 2.056 178.056 176.094 -0.155 0.000 1.055 117 V CA 2.194 64.433 62.300 -0.102 0.000 1.065 117 V CB -0.775 30.949 31.823 -0.164 0.000 0.681 117 V HN 0.715 nan 8.190 nan 0.000 0.462 118 E N 1.043 121.190 120.200 -0.089 0.000 2.152 118 E HA -0.281 4.059 4.350 -0.017 0.000 0.192 118 E C 2.158 178.727 176.600 -0.052 0.000 0.983 118 E CA 1.511 57.854 56.400 -0.095 0.000 0.818 118 E CB -0.429 29.272 29.700 0.002 0.000 0.758 118 E HN 0.711 nan 8.360 nan 0.000 0.467 119 K N 1.167 121.558 120.400 -0.015 0.000 2.097 119 K HA -0.061 4.249 4.320 -0.017 0.000 0.205 119 K C 2.225 178.928 176.600 0.171 0.000 1.050 119 K CA 1.102 57.386 56.287 -0.005 0.000 0.938 119 K CB -0.142 32.242 32.500 -0.193 0.000 0.718 119 K HN 0.148 nan 8.250 nan 0.000 0.442 120 A N 1.030 123.991 122.820 0.234 0.000 1.972 120 A HA -0.122 4.188 4.320 -0.017 0.000 0.219 120 A C 1.925 179.523 177.584 0.024 0.000 1.169 120 A CA 0.958 53.075 52.037 0.133 0.000 0.635 120 A CB -0.358 18.647 19.000 0.008 0.000 0.810 120 A HN 0.225 nan 8.150 nan 0.000 0.446 121 L N -0.190 120.936 121.223 -0.162 0.000 2.027 121 L HA -0.090 4.240 4.340 -0.017 0.000 0.206 121 L C 2.282 179.123 176.870 -0.049 0.000 1.074 121 L CA 1.941 56.554 54.840 -0.377 0.000 0.745 121 L CB -1.207 40.433 42.059 -0.697 0.000 0.898 121 L HN 0.377 nan 8.230 nan 0.000 0.433 122 K N -0.903 119.502 120.400 0.007 0.000 2.103 122 K HA -0.161 4.149 4.320 -0.017 0.000 0.207 122 K C 2.052 178.704 176.600 0.086 0.000 1.048 122 K CA 1.157 57.493 56.287 0.080 0.000 0.930 122 K CB -0.158 32.369 32.500 0.046 0.000 0.716 122 K HN 0.107 nan 8.250 nan 0.000 0.444 123 V N -0.175 119.756 119.914 0.029 0.000 2.324 123 V HA -0.268 3.842 4.120 -0.017 0.000 0.250 123 V C 1.650 177.656 176.094 -0.148 0.000 1.060 123 V CA 1.952 64.193 62.300 -0.098 0.000 1.042 123 V CB -0.458 31.247 31.823 -0.197 0.000 0.650 123 V HN 0.456 nan 8.190 nan 0.000 0.450 124 W N -0.470 120.908 121.300 0.130 0.000 2.523 124 W HA 0.042 4.690 4.660 -0.019 0.000 0.278 124 W C 2.436 179.061 176.519 0.177 0.000 1.236 124 W CA 0.423 57.860 57.345 0.154 0.000 1.306 124 W CB -0.168 29.396 29.460 0.173 0.000 1.101 124 W HN 0.155 nan 8.180 nan 0.000 0.577 125 E N 0.919 121.383 120.200 0.440 0.000 2.118 125 E HA -0.244 4.096 4.350 -0.017 0.000 0.195 125 E C 1.692 178.400 176.600 0.180 0.000 0.992 125 E CA 1.529 58.113 56.400 0.306 0.000 0.804 125 E CB -0.120 29.762 29.700 0.303 0.000 0.741 125 E HN 0.437 nan 8.360 nan 0.000 0.458 126 E N -0.185 120.103 120.200 0.147 0.000 2.204 126 E HA -0.146 4.194 4.350 -0.017 0.000 0.195 126 E C 1.846 178.501 176.600 0.091 0.000 0.990 126 E CA 1.342 57.799 56.400 0.094 0.000 0.821 126 E CB 0.186 29.921 29.700 0.059 0.000 0.750 126 E HN 0.236 nan 8.360 nan 0.000 0.477 127 V N -1.707 118.283 119.914 0.127 0.000 3.483 127 V HA 0.187 4.297 4.120 -0.017 0.000 0.301 127 V C 0.457 176.639 176.094 0.146 0.000 1.389 127 V CA 0.230 62.603 62.300 0.121 0.000 1.101 127 V CB -0.205 31.686 31.823 0.114 0.000 0.971 127 V HN 0.110 nan 8.190 nan 0.000 0.434 128 T N -3.410 111.233 114.554 0.149 0.000 2.838 128 T HA 0.589 4.929 4.350 -0.017 0.000 0.292 128 T C -2.620 172.127 174.700 0.078 0.000 1.113 128 T CA -1.164 61.018 62.100 0.137 0.000 1.008 128 T CB 1.878 70.840 68.868 0.156 0.000 1.259 128 T HN 0.016 nan 8.240 nan 0.000 0.520 129 P HA 0.265 nan 4.420 nan 0.000 0.253 129 P C 0.110 177.376 177.300 -0.058 0.000 1.260 129 P CA -0.196 62.913 63.100 0.016 0.000 0.800 129 P CB -0.075 31.647 31.700 0.038 0.000 1.162 130 L N 0.712 121.853 121.223 -0.137 0.000 2.439 130 L HA 0.279 4.609 4.340 -0.017 0.000 0.269 130 L C 1.020 177.698 176.870 -0.321 0.000 1.179 130 L CA 0.163 54.800 54.840 -0.338 0.000 0.828 130 L CB 0.385 42.101 42.059 -0.572 0.000 1.106 130 L HN -0.004 nan 8.230 nan 0.000 0.467 131 T N -1.236 113.086 114.554 -0.387 0.000 2.906 131 T HA 0.695 5.035 4.350 -0.017 0.000 0.295 131 T C -0.754 173.689 174.700 -0.428 0.000 1.061 131 T CA -0.700 61.268 62.100 -0.219 0.000 1.000 131 T CB 1.484 70.390 68.868 0.064 0.000 1.103 131 T HN 0.159 nan 8.240 nan 0.000 0.486 132 F N 1.356 121.341 119.950 0.058 0.000 2.532 132 F HA 0.728 5.244 4.527 -0.018 0.000 0.321 132 F C 0.675 176.571 175.800 0.159 0.000 1.089 132 F CA -0.600 57.407 58.000 0.011 0.000 0.926 132 F CB 2.505 41.513 39.000 0.013 0.000 1.168 132 F HN 0.942 nan 8.300 nan 0.000 0.459 133 S N 1.996 117.851 115.700 0.258 0.000 2.595 133 S HA 0.682 5.142 4.470 -0.017 0.000 0.281 133 S C -1.097 173.447 174.600 -0.093 0.000 1.117 133 S CA -1.160 57.163 58.200 0.205 0.000 0.873 133 S CB 2.313 65.659 63.200 0.245 0.000 1.108 133 S HN 0.746 nan 8.310 nan 0.000 0.477 134 R N 0.915 121.224 120.500 -0.318 0.000 2.368 134 R HA 0.634 4.963 4.340 -0.017 0.000 0.302 134 R C -1.198 174.734 176.300 -0.615 0.000 1.002 134 R CA -0.692 54.883 56.100 -0.876 0.000 0.929 134 R CB 0.544 30.267 30.300 -0.961 0.000 1.073 134 R HN 0.755 nan 8.270 nan 0.000 0.464 135 L N 4.356 125.201 121.223 -0.630 0.000 2.334 135 L HA 0.341 4.671 4.340 -0.017 0.000 0.276 135 L C -0.307 176.277 176.870 -0.477 0.000 1.014 135 L CA -0.664 53.947 54.840 -0.381 0.000 0.815 135 L CB 1.693 43.636 42.059 -0.194 0.000 1.268 135 L HN 0.806 nan 8.230 nan 0.000 0.428 136 Y N -0.042 120.219 120.300 -0.065 0.000 2.449 136 Y HA 0.129 4.669 4.550 -0.016 0.000 0.254 136 Y C 0.684 176.580 175.900 -0.006 0.000 1.140 136 Y CA -0.426 57.657 58.100 -0.028 0.000 1.272 136 Y CB 0.585 39.038 38.460 -0.011 0.000 1.114 136 Y HN 0.553 nan 8.280 nan 0.000 0.525 137 E N -1.354 118.909 120.200 0.105 0.000 2.430 137 E HA 0.568 4.908 4.350 -0.017 0.000 0.279 137 E C -0.003 176.617 176.600 0.033 0.000 1.003 137 E CA -0.725 55.717 56.400 0.070 0.000 0.801 137 E CB 1.976 31.723 29.700 0.078 0.000 1.313 137 E HN 0.084 nan 8.360 nan 0.000 0.459 138 G N 0.968 109.788 108.800 0.032 0.000 2.760 138 G HA2 -0.228 3.722 3.960 -0.017 0.000 0.246 138 G HA3 -0.228 3.722 3.960 -0.017 0.000 0.246 138 G C -0.877 174.033 174.900 0.016 0.000 1.359 138 G CA 0.010 45.123 45.100 0.022 0.000 0.861 138 G HN 0.730 nan 8.290 nan 0.000 0.541 139 E N 0.234 120.443 120.200 0.015 0.000 2.089 139 E HA 0.617 4.957 4.350 -0.017 0.000 0.284 139 E C 0.721 177.323 176.600 0.003 0.000 1.023 139 E CA 0.490 56.901 56.400 0.019 0.000 0.819 139 E CB 0.672 30.387 29.700 0.026 0.000 1.076 139 E HN 1.080 nan 8.360 nan 0.000 0.396 140 A N 3.789 126.608 122.820 -0.003 0.000 2.252 140 A HA 0.223 4.533 4.320 -0.017 0.000 0.305 140 A C 0.641 178.223 177.584 -0.005 0.000 1.097 140 A CA -0.459 51.561 52.037 -0.028 0.000 0.849 140 A CB 0.509 19.479 19.000 -0.051 0.000 1.142 140 A HN 0.784 nan 8.150 nan 0.000 0.499 141 D N -0.168 120.194 120.400 -0.064 0.000 2.104 141 D HA -0.089 4.541 4.640 -0.017 0.000 0.194 141 D C 0.243 176.575 176.300 0.053 0.000 0.994 141 D CA 1.701 55.658 54.000 -0.072 0.000 0.830 141 D CB -0.056 40.461 40.800 -0.471 0.000 0.959 141 D HN 0.473 nan 8.370 nan 0.000 0.452 142 I N 1.979 122.568 120.570 0.033 0.000 2.371 142 I HA 0.104 4.264 4.170 -0.017 0.000 0.282 142 I C -0.121 176.064 176.117 0.114 0.000 1.031 142 I CA -0.370 60.994 61.300 0.107 0.000 1.180 142 I CB 1.115 39.170 38.000 0.092 0.000 1.336 142 I HN -0.266 nan 8.210 nan 0.000 0.467 143 M N 7.113 126.782 119.600 0.115 0.000 2.146 143 M HA 0.456 4.926 4.480 -0.017 0.000 0.357 143 M C -0.375 176.008 176.300 0.138 0.000 1.261 143 M CA -0.139 55.232 55.300 0.119 0.000 1.106 143 M CB 1.108 33.785 32.600 0.128 0.000 1.612 143 M HN 0.388 nan 8.290 nan 0.000 0.470 144 I N 2.871 123.516 120.570 0.124 0.000 2.378 144 I HA 0.453 4.613 4.170 -0.017 0.000 0.291 144 I C 0.100 176.269 176.117 0.086 0.000 0.992 144 I CA -0.215 61.153 61.300 0.113 0.000 1.154 144 I CB 1.760 39.808 38.000 0.081 0.000 1.315 144 I HN 0.795 nan 8.210 nan 0.000 0.448 145 S N 4.774 120.539 115.700 0.108 0.000 2.625 145 S HA 0.687 5.147 4.470 -0.017 0.000 0.271 145 S C -1.180 173.361 174.600 -0.097 0.000 1.161 145 S CA -0.846 57.397 58.200 0.073 0.000 0.820 145 S CB 1.619 64.917 63.200 0.163 0.000 1.137 145 S HN 0.266 nan 8.310 nan 0.000 0.470 146 F N 0.753 120.767 119.950 0.107 0.000 2.458 146 F HA 0.879 5.397 4.527 -0.016 0.000 0.336 146 F C 0.560 176.405 175.800 0.076 0.000 1.114 146 F CA -0.011 58.044 58.000 0.091 0.000 0.987 146 F CB 2.103 41.116 39.000 0.022 0.000 1.130 146 F HN 1.113 nan 8.300 nan 0.000 0.458 147 A N 1.677 124.628 122.820 0.219 0.000 2.612 147 A HA 0.819 5.129 4.320 -0.017 0.000 0.293 147 A C -1.555 176.122 177.584 0.155 0.000 1.075 147 A CA -0.778 51.338 52.037 0.131 0.000 0.680 147 A CB 1.451 20.423 19.000 -0.047 0.000 1.279 147 A HN 0.988 nan 8.150 nan 0.000 0.411 148 V N -0.547 119.474 119.914 0.178 0.000 2.769 148 V HA 0.906 5.016 4.120 -0.017 0.000 0.312 148 V C 0.630 176.895 176.094 0.286 0.000 1.061 148 V CA -0.747 61.683 62.300 0.217 0.000 0.931 148 V CB 1.414 33.323 31.823 0.143 0.000 1.010 148 V HN 1.417 nan 8.190 nan 0.000 0.433 149 R N 0.656 121.360 120.500 0.339 0.000 3.853 149 R HA -0.253 4.077 4.340 -0.017 0.000 0.440 149 R C 0.441 176.934 176.300 0.322 0.000 0.241 149 R CA 1.689 57.958 56.100 0.281 0.000 1.395 149 R CB -1.523 28.878 30.300 0.168 0.000 0.984 149 R HN 1.177 nan 8.270 nan 0.000 0.570 150 E N 3.732 124.039 120.200 0.179 0.000 2.259 150 E HA 0.119 4.459 4.350 -0.017 0.000 0.281 150 E C 0.457 177.133 176.600 0.126 0.000 1.037 150 E CA 0.175 56.624 56.400 0.082 0.000 0.854 150 E CB 0.326 30.016 29.700 -0.017 0.000 1.051 150 E HN 0.567 nan 8.360 nan 0.000 0.409 151 H N 2.978 122.024 119.070 -0.039 0.000 3.109 151 H HA 0.311 4.856 4.556 -0.017 0.000 0.248 151 H C 0.595 175.877 175.328 -0.077 0.000 1.177 151 H CA -0.035 55.987 56.048 -0.043 0.000 0.977 151 H CB 0.157 29.902 29.762 -0.028 0.000 2.165 151 H HN 0.689 nan 8.280 nan 0.000 0.693 152 G N 1.545 110.177 108.800 -0.279 0.000 2.138 152 G HA2 -0.220 3.730 3.960 -0.017 0.000 0.193 152 G HA3 -0.220 3.730 3.960 -0.017 0.000 0.193 152 G C -0.580 174.197 174.900 -0.206 0.000 0.998 152 G CA 0.175 45.161 45.100 -0.190 0.000 0.668 152 G HN 0.789 nan 8.290 nan 0.000 0.516 153 D N -1.972 118.234 120.400 -0.323 0.000 2.798 153 D HA 0.588 5.218 4.640 -0.017 0.000 0.308 153 D C 0.400 176.563 176.300 -0.228 0.000 1.187 153 D CA -1.337 52.569 54.000 -0.156 0.000 1.033 153 D CB -0.136 40.685 40.800 0.035 0.000 1.445 153 D HN -0.102 nan 8.370 nan 0.000 0.550 154 F N -1.213 118.564 119.950 -0.289 0.000 2.811 154 F HA 0.228 4.746 4.527 -0.015 0.000 0.301 154 F C -0.168 175.065 175.800 -0.946 0.000 1.151 154 F CA 0.233 57.865 58.000 -0.614 0.000 1.412 154 F CB 0.077 38.642 39.000 -0.724 0.000 1.113 154 F HN 0.163 nan 8.300 nan 0.000 0.579 155 Y N 0.682 120.988 120.300 0.009 0.000 2.705 155 Y HA 0.311 4.852 4.550 -0.016 0.000 0.355 155 Y C -2.370 173.532 175.900 0.004 0.000 1.039 155 Y CA -3.503 54.609 58.100 0.020 0.000 1.233 155 Y CB -0.214 38.218 38.460 -0.046 0.000 1.103 155 Y HN -0.146 nan 8.280 nan 0.000 0.624 156 P HA 0.029 nan 4.420 nan 0.000 0.271 156 P C -0.196 177.212 177.300 0.180 0.000 1.218 156 P CA 0.031 63.171 63.100 0.067 0.000 0.780 156 P CB 0.986 32.707 31.700 0.034 0.000 0.901 157 F N 1.595 121.765 119.950 0.367 0.000 2.435 157 F HA 0.096 4.613 4.527 -0.017 0.000 0.316 157 F C 1.598 177.483 175.800 0.141 0.000 1.220 157 F CA 0.424 58.545 58.000 0.202 0.000 1.241 157 F CB -0.074 38.977 39.000 0.084 0.000 1.234 157 F HN 0.340 nan 8.300 nan 0.000 0.569 158 D N -1.119 119.495 120.400 0.357 0.000 2.650 158 D HA 0.383 5.013 4.640 -0.017 0.000 0.265 158 D C 0.565 176.941 176.300 0.125 0.000 1.339 158 D CA 0.193 54.315 54.000 0.203 0.000 0.816 158 D CB -0.012 40.901 40.800 0.188 0.000 1.091 158 D HN 0.789 nan 8.370 nan 0.000 0.483 159 G N 0.960 109.829 108.800 0.114 0.000 2.741 159 G HA2 -0.179 3.771 3.960 -0.017 0.000 0.222 159 G HA3 -0.179 3.771 3.960 -0.017 0.000 0.222 159 G C -2.707 172.195 174.900 0.002 0.000 1.364 159 G CA -0.818 44.312 45.100 0.051 0.000 0.866 159 G HN 0.257 nan 8.290 nan 0.000 0.555 160 P HA 0.464 nan 4.420 nan 0.000 0.268 160 P C 0.891 178.154 177.300 -0.062 0.000 1.205 160 P CA 1.909 64.967 63.100 -0.070 0.000 0.771 160 P CB 0.708 32.370 31.700 -0.064 0.000 0.858 161 G N 2.138 110.875 108.800 -0.106 0.000 2.741 161 G HA2 -0.213 3.737 3.960 -0.017 0.000 0.222 161 G HA3 -0.213 3.737 3.960 -0.017 0.000 0.222 161 G C -0.042 174.830 174.900 -0.047 0.000 1.364 161 G CA -0.107 44.944 45.100 -0.082 0.000 0.866 161 G HN 0.644 nan 8.290 nan 0.000 0.555 162 N N -2.524 116.166 118.700 -0.017 0.000 1.347 162 N HA -0.254 4.476 4.740 -0.017 0.000 0.148 162 N C 0.807 176.334 175.510 0.028 0.000 0.780 162 N CA 1.600 54.664 53.050 0.023 0.000 1.015 162 N CB -1.378 37.142 38.487 0.055 0.000 1.262 162 N HN 1.597 nan 8.380 nan 0.000 0.496 163 V N 2.924 122.892 119.914 0.089 0.000 2.485 163 V HA 0.029 4.139 4.120 -0.017 0.000 0.287 163 V C 1.754 177.869 176.094 0.035 0.000 1.022 163 V CA 0.333 62.712 62.300 0.131 0.000 1.067 163 V CB 0.170 32.167 31.823 0.289 0.000 0.967 163 V HN 0.339 nan 8.190 nan 0.000 0.479 164 L N 3.984 125.201 121.223 -0.011 0.000 2.298 164 L HA 0.492 4.822 4.340 -0.017 0.000 0.209 164 L C 0.928 177.775 176.870 -0.039 0.000 1.084 164 L CA 0.988 55.779 54.840 -0.081 0.000 0.816 164 L CB -0.131 41.865 42.059 -0.105 0.000 0.967 164 L HN 0.784 nan 8.230 nan 0.000 0.460 165 A N -0.936 121.887 122.820 0.006 0.000 2.566 165 A HA 0.633 4.943 4.320 -0.017 0.000 0.290 165 A C -1.473 176.169 177.584 0.096 0.000 1.071 165 A CA -0.577 51.398 52.037 -0.103 0.000 0.658 165 A CB 1.045 19.852 19.000 -0.322 0.000 1.285 165 A HN 0.333 nan 8.150 nan 0.000 0.427 166 H N -1.460 117.657 119.070 0.079 0.000 3.014 166 H HA 0.856 5.402 4.556 -0.017 0.000 0.337 166 H C -0.796 174.384 175.328 -0.247 0.000 1.320 166 H CA -0.616 55.397 56.048 -0.058 0.000 1.128 166 H CB 1.438 31.141 29.762 -0.097 0.000 1.862 166 H HN 1.788 nan 8.280 nan 0.000 0.536 167 A N 1.146 123.879 122.820 -0.145 0.000 2.587 167 A HA 0.602 4.912 4.320 -0.017 0.000 0.293 167 A C -2.217 175.071 177.584 -0.493 0.000 1.087 167 A CA -0.766 51.137 52.037 -0.223 0.000 0.692 167 A CB 1.717 20.712 19.000 -0.009 0.000 1.291 167 A HN 0.524 nan 8.150 nan 0.000 0.407 168 Y N 0.352 120.562 120.300 -0.149 0.000 2.446 168 Y HA 0.620 5.160 4.550 -0.016 0.000 0.338 168 Y C 0.944 176.665 175.900 -0.298 0.000 1.055 168 Y CA 0.089 58.035 58.100 -0.257 0.000 1.101 168 Y CB 1.847 40.179 38.460 -0.214 0.000 1.221 168 Y HN 0.964 nan 8.280 nan 0.000 0.460 169 A N 3.368 125.896 122.820 -0.487 0.000 2.448 169 A HA 0.365 4.675 4.320 -0.017 0.000 0.239 169 A C -2.513 174.806 177.584 -0.443 0.000 1.080 169 A CA -1.331 50.307 52.037 -0.665 0.000 0.779 169 A CB -0.547 17.694 19.000 -1.264 0.000 1.026 169 A HN 0.489 nan 8.150 nan 0.000 0.499 170 P HA 0.370 nan 4.420 nan 0.000 0.265 170 P C 0.499 177.281 177.300 -0.862 0.000 1.187 170 P CA 1.434 63.867 63.100 -1.111 0.000 0.766 170 P CB 0.561 31.373 31.700 -1.480 0.000 0.820 171 G N 2.153 110.380 108.800 -0.955 0.000 2.356 171 G HA2 0.276 4.226 3.960 -0.017 0.000 0.288 171 G HA3 0.276 4.226 3.960 -0.017 0.000 0.288 171 G C -3.355 171.447 174.900 -0.163 0.000 1.302 171 G CA -0.773 44.067 45.100 -0.433 0.000 0.887 171 G HN 0.374 nan 8.290 nan 0.000 0.521 172 P HA 0.585 nan 4.420 nan 0.000 0.281 172 P C 1.011 178.312 177.300 0.001 0.000 1.264 172 P CA 1.279 64.394 63.100 0.024 0.000 0.824 172 P CB 1.427 33.130 31.700 0.005 0.000 1.092 173 G N 1.256 110.072 108.800 0.027 0.000 2.531 173 G HA2 -0.347 3.603 3.960 -0.017 0.000 0.274 173 G HA3 -0.347 3.603 3.960 -0.017 0.000 0.274 173 G C 0.879 175.767 174.900 -0.021 0.000 1.159 173 G CA 0.197 45.294 45.100 -0.006 0.000 0.969 173 G HN 0.549 nan 8.290 nan 0.000 0.554 174 I N 2.367 122.874 120.570 -0.104 0.000 2.700 174 I HA -0.027 4.133 4.170 -0.017 0.000 0.261 174 I C 0.934 176.919 176.117 -0.220 0.000 1.219 174 I CA 0.466 61.641 61.300 -0.209 0.000 1.463 174 I CB -0.397 37.351 38.000 -0.420 0.000 1.092 174 I HN 0.386 nan 8.210 nan 0.000 0.452 175 N N 1.387 120.005 118.700 -0.135 0.000 2.454 175 N HA 0.067 4.797 4.740 -0.017 0.000 0.254 175 N C 0.983 176.546 175.510 0.089 0.000 1.228 175 N CA 1.276 54.291 53.050 -0.058 0.000 0.900 175 N CB 1.033 39.428 38.487 -0.153 0.000 1.089 175 N HN 0.452 nan 8.380 nan 0.000 0.449 176 G N 1.450 110.336 108.800 0.144 0.000 2.284 176 G HA2 -0.239 3.711 3.960 -0.017 0.000 0.247 176 G HA3 -0.239 3.711 3.960 -0.017 0.000 0.247 176 G C -0.176 174.869 174.900 0.242 0.000 1.012 176 G CA 0.018 45.332 45.100 0.357 0.000 0.618 176 G HN 0.582 nan 8.290 nan 0.000 0.521 177 D N 1.017 121.523 120.400 0.177 0.000 2.329 177 D HA 0.666 5.296 4.640 -0.017 0.000 0.246 177 D C 0.474 176.766 176.300 -0.014 0.000 1.111 177 D CA 0.928 54.982 54.000 0.090 0.000 0.941 177 D CB 1.438 42.276 40.800 0.063 0.000 1.169 177 D HN 0.949 nan 8.370 nan 0.000 0.441 178 A N 1.261 124.013 122.820 -0.112 0.000 2.374 178 A HA 0.558 4.868 4.320 -0.017 0.000 0.305 178 A C -1.261 176.175 177.584 -0.248 0.000 1.053 178 A CA -0.663 51.235 52.037 -0.232 0.000 0.726 178 A CB 0.717 19.628 19.000 -0.149 0.000 1.229 178 A HN 0.669 nan 8.150 nan 0.000 0.431 179 H N 0.553 119.547 119.070 -0.127 0.000 2.538 179 H HA 0.605 5.152 4.556 -0.016 0.000 0.353 179 H C -1.520 173.562 175.328 -0.410 0.000 1.109 179 H CA -0.472 55.519 56.048 -0.096 0.000 1.192 179 H CB 1.854 31.718 29.762 0.169 0.000 1.555 179 H HN 0.560 nan 8.280 nan 0.000 0.518 180 F N 0.893 120.717 119.950 -0.210 0.000 2.469 180 F HA 0.120 4.638 4.527 -0.016 0.000 0.332 180 F C 0.370 175.937 175.800 -0.389 0.000 1.103 180 F CA -0.953 56.809 58.000 -0.397 0.000 0.979 180 F CB 1.297 39.759 39.000 -0.896 0.000 1.137 180 F HN 0.517 nan 8.300 nan 0.000 0.463 181 D N 2.360 122.446 120.400 -0.522 0.000 2.346 181 D HA -0.013 4.617 4.640 -0.017 0.000 0.260 181 D C 0.323 176.703 176.300 0.133 0.000 1.252 181 D CA 0.336 53.908 54.000 -0.713 0.000 0.895 181 D CB 0.526 40.705 40.800 -1.034 0.000 1.097 181 D HN 0.446 nan 8.370 nan 0.000 0.489 182 D N 2.435 122.954 120.400 0.199 0.000 2.324 182 D HA -0.029 4.601 4.640 -0.017 0.000 0.235 182 D C 0.230 176.602 176.300 0.120 0.000 1.095 182 D CA 0.072 54.269 54.000 0.328 0.000 0.871 182 D CB 0.367 41.356 40.800 0.315 0.000 0.906 182 D HN 0.401 nan 8.370 nan 0.000 0.522 183 D N 0.111 120.519 120.400 0.014 0.000 2.339 183 D HA -0.011 4.619 4.640 -0.017 0.000 0.217 183 D C 0.441 176.655 176.300 -0.144 0.000 1.050 183 D CA 0.233 54.210 54.000 -0.040 0.000 0.856 183 D CB 0.588 41.376 40.800 -0.020 0.000 0.922 183 D HN 0.223 nan 8.370 nan 0.000 0.518 184 E N 0.614 120.654 120.200 -0.266 0.000 2.345 184 E HA 0.129 4.469 4.350 -0.017 0.000 0.259 184 E C 0.194 176.455 176.600 -0.564 0.000 1.117 184 E CA -0.207 55.864 56.400 -0.548 0.000 0.913 184 E CB 1.007 30.055 29.700 -1.088 0.000 1.057 184 E HN 0.040 nan 8.360 nan 0.000 0.432 185 Q N 1.592 121.083 119.800 -0.515 0.000 2.398 185 Q HA 0.144 4.474 4.340 -0.017 0.000 0.251 185 Q C -1.120 174.648 176.000 -0.388 0.000 0.999 185 Q CA -0.480 55.119 55.803 -0.340 0.000 0.874 185 Q CB 0.411 29.045 28.738 -0.173 0.000 1.215 185 Q HN 0.383 nan 8.270 nan 0.000 0.470 186 W N 2.785 124.073 121.300 -0.020 0.000 2.238 186 W HA 0.184 4.833 4.660 -0.018 0.000 0.321 186 W C 0.809 177.323 176.519 -0.008 0.000 1.293 186 W CA -0.135 57.204 57.345 -0.009 0.000 1.204 186 W CB 1.002 30.465 29.460 0.005 0.000 1.167 186 W HN 0.477 nan 8.180 nan 0.000 0.553 187 T N -0.916 113.799 114.554 0.268 0.000 2.916 187 T HA 0.372 4.712 4.350 -0.017 0.000 0.292 187 T C 0.229 175.032 174.700 0.170 0.000 1.064 187 T CA -1.098 61.100 62.100 0.163 0.000 1.011 187 T CB 2.141 71.068 68.868 0.098 0.000 1.152 187 T HN 0.517 nan 8.240 nan 0.000 0.510 188 K N -0.052 120.416 120.400 0.113 0.000 2.367 188 K HA 0.135 4.445 4.320 -0.017 0.000 0.194 188 K C -0.127 176.523 176.600 0.083 0.000 1.027 188 K CA 0.140 56.482 56.287 0.092 0.000 1.075 188 K CB 0.051 32.584 32.500 0.056 0.000 0.845 188 K HN 0.806 nan 8.250 nan 0.000 0.529 189 D N -1.719 118.732 120.400 0.085 0.000 2.494 189 D HA -0.028 4.602 4.640 -0.017 0.000 0.259 189 D C 0.725 177.079 176.300 0.090 0.000 1.109 189 D CA -0.563 53.480 54.000 0.071 0.000 1.040 189 D CB 0.825 41.657 40.800 0.052 0.000 1.175 189 D HN -0.077 nan 8.370 nan 0.000 0.584 190 T N -4.045 110.554 114.554 0.075 0.000 3.169 190 T HA 0.066 4.406 4.350 -0.017 0.000 0.250 190 T C 1.035 175.785 174.700 0.084 0.000 1.111 190 T CA 0.519 62.670 62.100 0.085 0.000 1.010 190 T CB -0.606 68.305 68.868 0.072 0.000 0.984 190 T HN 0.339 nan 8.240 nan 0.000 0.537 191 T N 0.473 115.072 114.554 0.074 0.000 3.021 191 T HA 0.371 4.711 4.350 -0.017 0.000 0.245 191 T C 1.465 176.207 174.700 0.070 0.000 1.028 191 T CA 0.589 62.726 62.100 0.063 0.000 1.139 191 T CB -0.204 68.689 68.868 0.041 0.000 0.884 191 T HN 0.592 nan 8.240 nan 0.000 0.457 192 G N 1.538 110.377 108.800 0.065 0.000 2.829 192 G HA2 0.385 4.334 3.960 -0.017 0.000 0.173 192 G HA3 0.385 4.334 3.960 -0.017 0.000 0.173 192 G C -0.122 174.812 174.900 0.056 0.000 1.476 192 G CA -0.018 45.102 45.100 0.033 0.000 1.072 192 G HN 0.381 nan 8.290 nan 0.000 0.577 193 T N -0.573 113.924 114.554 -0.094 0.000 2.727 193 T HA 0.290 4.630 4.350 -0.017 0.000 0.298 193 T C 0.001 174.741 174.700 0.066 0.000 0.942 193 T CA -0.761 61.227 62.100 -0.188 0.000 0.997 193 T CB 0.593 69.075 68.868 -0.643 0.000 0.917 193 T HN 0.398 nan 8.240 nan 0.000 0.487 194 N N 3.535 122.396 118.700 0.268 0.000 2.458 194 N HA 0.050 4.780 4.740 -0.017 0.000 0.270 194 N C 0.818 176.571 175.510 0.404 0.000 1.102 194 N CA -0.544 52.699 53.050 0.322 0.000 0.967 194 N CB 1.282 39.936 38.487 0.279 0.000 1.078 194 N HN 0.602 nan 8.380 nan 0.000 0.471 195 L N 6.070 127.522 121.223 0.382 0.000 2.093 195 L HA -0.016 4.314 4.340 -0.017 0.000 0.208 195 L C 1.863 178.754 176.870 0.036 0.000 1.085 195 L CA 1.537 56.476 54.840 0.164 0.000 0.755 195 L CB -0.931 41.120 42.059 -0.013 0.000 0.904 195 L HN 0.669 nan 8.230 nan 0.000 0.435 196 F N -0.195 119.746 119.950 -0.016 0.000 2.095 196 F HA -0.225 4.293 4.527 -0.016 0.000 0.298 196 F C 1.991 177.740 175.800 -0.085 0.000 1.104 196 F CA 1.928 59.877 58.000 -0.085 0.000 1.232 196 F CB -0.493 38.432 39.000 -0.125 0.000 0.987 196 F HN 0.056 nan 8.300 nan 0.000 0.475 197 L N -0.419 120.524 121.223 -0.466 0.000 2.046 197 L HA -0.212 4.118 4.340 -0.017 0.000 0.208 197 L C 2.393 179.142 176.870 -0.201 0.000 1.077 197 L CA 1.104 55.625 54.840 -0.533 0.000 0.747 197 L CB -0.893 41.069 42.059 -0.162 0.000 0.896 197 L HN 0.058 nan 8.230 nan 0.000 0.432 198 V N 0.012 119.973 119.914 0.077 0.000 2.358 198 V HA -0.260 3.850 4.120 -0.017 0.000 0.246 198 V C 2.751 178.976 176.094 0.218 0.000 1.047 198 V CA 1.735 64.168 62.300 0.221 0.000 1.035 198 V CB -0.915 31.149 31.823 0.402 0.000 0.658 198 V HN 0.471 nan 8.190 nan 0.000 0.452 199 A N 0.109 123.016 122.820 0.145 0.000 1.933 199 A HA -0.102 4.208 4.320 -0.017 0.000 0.218 199 A C 2.431 180.049 177.584 0.056 0.000 1.175 199 A CA 2.015 54.158 52.037 0.178 0.000 0.628 199 A CB -0.741 18.258 19.000 -0.002 0.000 0.814 199 A HN 0.563 nan 8.150 nan 0.000 0.444 200 A N -0.968 121.757 122.820 -0.157 0.000 1.902 200 A HA -0.186 4.124 4.320 -0.017 0.000 0.217 200 A C 2.007 179.745 177.584 0.256 0.000 1.181 200 A CA 2.107 54.111 52.037 -0.056 0.000 0.623 200 A CB -0.869 17.820 19.000 -0.520 0.000 0.818 200 A HN 0.773 nan 8.150 nan 0.000 0.443 201 H N -0.178 118.926 119.070 0.057 0.000 2.321 201 H HA -0.091 4.455 4.556 -0.018 0.000 0.300 201 H C 1.970 177.295 175.328 -0.006 0.000 1.087 201 H CA 1.898 57.994 56.048 0.080 0.000 1.319 201 H CB 0.096 29.899 29.762 0.067 0.000 1.379 201 H HN 0.385 nan 8.280 nan 0.000 0.501 202 E N 0.348 120.635 120.200 0.146 0.000 2.110 202 E HA -0.134 4.206 4.350 -0.017 0.000 0.193 202 E C 2.476 179.087 176.600 0.019 0.000 0.988 202 E CA 1.038 57.490 56.400 0.086 0.000 0.804 202 E CB -0.215 29.482 29.700 -0.005 0.000 0.745 202 E HN 0.619 nan 8.360 nan 0.000 0.458 203 I N 0.892 121.481 120.570 0.032 0.000 2.493 203 I HA -0.143 4.017 4.170 -0.017 0.000 0.254 203 I C 2.415 178.352 176.117 -0.299 0.000 1.160 203 I CA 0.993 62.261 61.300 -0.052 0.000 1.445 203 I CB -0.456 37.538 38.000 -0.011 0.000 1.086 203 I HN 0.096 nan 8.210 nan 0.000 0.433 204 G N 0.437 109.029 108.800 -0.347 0.000 2.476 204 G HA2 -0.282 3.668 3.960 -0.017 0.000 0.218 204 G HA3 -0.282 3.668 3.960 -0.017 0.000 0.218 204 G C 1.511 176.198 174.900 -0.355 0.000 1.164 204 G CA 0.893 45.589 45.100 -0.674 0.000 0.768 204 G HN 0.352 nan 8.290 nan 0.000 0.560 205 H N 0.862 119.870 119.070 -0.103 0.000 2.319 205 H HA -0.032 4.512 4.556 -0.019 0.000 0.299 205 H C 3.031 178.431 175.328 0.120 0.000 1.092 205 H CA 1.439 57.559 56.048 0.119 0.000 1.302 205 H CB -0.677 29.153 29.762 0.114 0.000 1.373 205 H HN 0.287 nan 8.280 nan 0.000 0.497 206 S N 0.392 116.198 115.700 0.176 0.000 2.440 206 S HA -0.093 4.367 4.470 -0.017 0.000 0.238 206 S C 1.840 176.643 174.600 0.339 0.000 1.010 206 S CA 0.649 58.972 58.200 0.205 0.000 0.972 206 S CB -0.045 63.262 63.200 0.178 0.000 0.774 206 S HN 0.105 nan 8.310 nan 0.000 0.501 207 L N -0.207 121.133 121.223 0.195 0.000 2.585 207 L HA 0.334 4.664 4.340 -0.017 0.000 0.226 207 L C 1.714 178.755 176.870 0.285 0.000 1.113 207 L CA 0.860 55.873 54.840 0.288 0.000 0.876 207 L CB -0.542 41.510 42.059 -0.012 0.000 1.072 207 L HN 0.423 nan 8.230 nan 0.000 0.468 208 G N -1.264 107.680 108.800 0.239 0.000 2.192 208 G HA2 -0.181 3.769 3.960 -0.017 0.000 0.193 208 G HA3 -0.181 3.769 3.960 -0.017 0.000 0.193 208 G C -0.096 175.016 174.900 0.353 0.000 0.999 208 G CA -0.376 44.911 45.100 0.313 0.000 0.659 208 G HN 0.087 nan 8.290 nan 0.000 0.503 209 L N 0.835 122.168 121.223 0.183 0.000 2.334 209 L HA 0.858 5.188 4.340 -0.017 0.000 0.277 209 L C 0.553 177.336 176.870 -0.145 0.000 1.075 209 L CA -0.890 53.947 54.840 -0.005 0.000 0.804 209 L CB 0.907 42.894 42.059 -0.120 0.000 1.174 209 L HN 0.119 nan 8.230 nan 0.000 0.438 210 F N 2.078 121.708 119.950 -0.533 0.000 2.750 210 F HA 0.435 4.947 4.527 -0.024 0.000 0.295 210 F C 0.310 175.945 175.800 -0.275 0.000 1.251 210 F CA -0.653 56.914 58.000 -0.721 0.000 1.043 210 F CB 0.384 38.753 39.000 -1.052 0.000 1.928 210 F HN 0.481 nan 8.300 nan 0.000 0.526 211 H N -0.193 118.137 119.070 -1.232 0.000 2.525 211 H HA 0.379 4.923 4.556 -0.020 0.000 0.339 211 H C -0.534 174.644 175.328 -0.250 0.000 1.109 211 H CA -0.521 55.134 56.048 -0.655 0.000 1.352 211 H CB 1.323 30.602 29.762 -0.804 0.000 1.461 211 H HN 0.349 nan 8.280 nan 0.000 0.533 212 S N 1.121 116.876 115.700 0.091 0.000 2.617 212 S HA 0.433 4.893 4.470 -0.017 0.000 0.283 212 S C 0.945 175.645 174.600 0.166 0.000 1.189 212 S CA -0.231 58.056 58.200 0.144 0.000 1.036 212 S CB 1.072 64.400 63.200 0.214 0.000 1.014 212 S HN 0.769 nan 8.310 nan 0.000 0.522 213 A N 3.225 126.139 122.820 0.157 0.000 2.147 213 A HA 0.237 4.547 4.320 -0.017 0.000 0.211 213 A C 0.901 178.620 177.584 0.224 0.000 1.160 213 A CA 0.010 52.160 52.037 0.188 0.000 0.781 213 A CB -0.483 18.576 19.000 0.098 0.000 0.842 213 A HN 0.738 nan 8.150 nan 0.000 0.475 214 N N 1.449 120.249 118.700 0.166 0.000 2.452 214 N HA 0.005 4.735 4.740 -0.017 0.000 0.266 214 N C 1.336 176.820 175.510 -0.043 0.000 1.209 214 N CA 0.985 54.075 53.050 0.066 0.000 0.929 214 N CB 0.914 39.441 38.487 0.068 0.000 1.063 214 N HN 0.356 nan 8.380 nan 0.000 0.472 215 T N 0.308 114.679 114.554 -0.305 0.000 3.051 215 T HA -0.104 4.236 4.350 -0.017 0.000 0.269 215 T C 1.205 175.629 174.700 -0.461 0.000 1.127 215 T CA 0.997 62.619 62.100 -0.797 0.000 1.107 215 T CB -0.033 68.477 68.868 -0.596 0.000 0.898 215 T HN 0.652 nan 8.240 nan 0.000 0.517 216 E N 0.937 121.016 120.200 -0.202 0.000 2.299 216 E HA 0.290 4.630 4.350 -0.017 0.000 0.193 216 E C 0.971 177.563 176.600 -0.014 0.000 0.998 216 E CA 0.017 56.359 56.400 -0.097 0.000 0.851 216 E CB -0.013 29.642 29.700 -0.075 0.000 0.795 216 E HN 0.710 nan 8.360 nan 0.000 0.492 217 A N 0.817 123.659 122.820 0.038 0.000 2.407 217 A HA 0.090 4.400 4.320 -0.017 0.000 0.248 217 A C 0.907 178.609 177.584 0.197 0.000 1.082 217 A CA -0.335 51.774 52.037 0.120 0.000 0.785 217 A CB 0.500 19.608 19.000 0.179 0.000 1.020 217 A HN 0.334 nan 8.150 nan 0.000 0.489 218 L N 1.774 123.113 121.223 0.193 0.000 2.042 218 L HA -0.133 4.197 4.340 -0.017 0.000 0.210 218 L C 1.826 178.950 176.870 0.423 0.000 1.076 218 L CA 2.000 57.016 54.840 0.293 0.000 0.749 218 L CB -0.439 41.784 42.059 0.274 0.000 0.893 218 L HN 0.682 nan 8.230 nan 0.000 0.432 219 M N -1.089 118.713 119.600 0.336 0.000 2.691 219 M HA 0.002 4.472 4.480 -0.017 0.000 0.227 219 M C -0.003 176.530 176.300 0.389 0.000 1.120 219 M CA -0.287 55.191 55.300 0.296 0.000 1.034 219 M CB -1.815 30.852 32.600 0.112 0.000 1.675 219 M HN 0.151 nan 8.290 nan 0.000 0.514 220 Y N 4.113 124.531 120.300 0.196 0.000 2.702 220 Y HA 0.032 4.570 4.550 -0.020 0.000 0.336 220 Y C -1.219 174.641 175.900 -0.066 0.000 1.235 220 Y CA -0.986 57.148 58.100 0.057 0.000 1.492 220 Y CB 0.547 39.053 38.460 0.076 0.000 1.308 220 Y HN 0.098 nan 8.280 nan 0.000 0.589 221 P HA 0.001 nan 4.420 nan 0.000 0.241 221 P C -0.759 176.238 177.300 -0.505 0.000 1.191 221 P CA 1.011 63.548 63.100 -0.939 0.000 0.771 221 P CB 0.334 31.382 31.700 -1.086 0.000 0.929 222 L N -0.499 120.485 121.223 -0.399 0.000 2.341 222 L HA 0.408 4.738 4.340 -0.017 0.000 0.278 222 L C 0.180 177.113 176.870 0.105 0.000 1.005 222 L CA -1.559 53.235 54.840 -0.077 0.000 0.818 222 L CB 1.289 43.355 42.059 0.012 0.000 1.259 222 L HN -0.165 nan 8.230 nan 0.000 0.418 223 Y N 3.165 123.453 120.300 -0.021 0.000 2.497 223 Y HA 0.296 4.836 4.550 -0.017 0.000 0.334 223 Y C 0.035 176.003 175.900 0.113 0.000 1.199 223 Y CA 0.162 58.243 58.100 -0.033 0.000 1.425 223 Y CB 0.341 38.770 38.460 -0.053 0.000 1.291 223 Y HN 0.693 nan 8.280 nan 0.000 0.562 224 H N 0.818 119.313 119.070 -0.959 0.000 2.967 224 H HA 0.622 5.167 4.556 -0.018 0.000 0.318 224 H C -1.189 173.587 175.328 -0.920 0.000 1.375 224 H CA -0.568 55.000 56.048 -0.800 0.000 1.132 224 H CB 0.569 30.164 29.762 -0.279 0.000 1.848 224 H HN 0.559 nan 8.280 nan 0.000 0.524 225 S N 0.609 116.099 115.700 -0.350 0.000 2.786 225 S HA 0.729 5.189 4.470 -0.017 0.000 0.302 225 S C -0.808 173.840 174.600 0.079 0.000 1.080 225 S CA -1.009 57.092 58.200 -0.166 0.000 0.925 225 S CB 0.948 64.140 63.200 -0.013 0.000 1.325 225 S HN 0.593 nan 8.310 nan 0.000 0.576 226 L N 0.296 121.571 121.223 0.087 0.000 2.341 226 L HA 0.464 4.794 4.340 -0.017 0.000 0.267 226 L C 1.593 178.511 176.870 0.080 0.000 1.009 226 L CA -0.631 54.275 54.840 0.110 0.000 0.819 226 L CB 2.032 44.177 42.059 0.142 0.000 1.323 226 L HN 0.953 nan 8.230 nan 0.000 0.425 227 T N -0.910 113.681 114.554 0.062 0.000 2.788 227 T HA -0.138 4.201 4.350 -0.017 0.000 0.268 227 T C 0.209 174.939 174.700 0.050 0.000 1.044 227 T CA 1.463 63.591 62.100 0.047 0.000 1.139 227 T CB -0.085 68.801 68.868 0.030 0.000 0.867 227 T HN 0.596 nan 8.240 nan 0.000 0.454 228 D N -0.196 120.240 120.400 0.060 0.000 2.602 228 D HA 0.302 4.932 4.640 -0.017 0.000 0.245 228 D C 0.329 176.681 176.300 0.087 0.000 1.325 228 D CA -0.559 53.477 54.000 0.059 0.000 0.952 228 D CB 0.979 41.803 40.800 0.041 0.000 1.317 228 D HN -0.066 nan 8.370 nan 0.000 0.577 229 L N 2.748 124.023 121.223 0.088 0.000 2.265 229 L HA -0.035 4.295 4.340 -0.017 0.000 0.215 229 L C 2.482 179.422 176.870 0.117 0.000 1.117 229 L CA 1.849 56.761 54.840 0.119 0.000 0.782 229 L CB -0.962 41.143 42.059 0.077 0.000 0.914 229 L HN 0.724 nan 8.230 nan 0.000 0.441 230 T N -3.916 110.678 114.554 0.066 0.000 3.072 230 T HA -0.126 4.214 4.350 -0.017 0.000 0.266 230 T C 1.723 176.463 174.700 0.067 0.000 1.127 230 T CA 0.486 62.616 62.100 0.049 0.000 1.107 230 T CB -0.289 68.591 68.868 0.019 0.000 0.910 230 T HN 0.337 nan 8.240 nan 0.000 0.513 231 R N -0.206 120.344 120.500 0.084 0.000 2.320 231 R HA 0.295 4.625 4.340 -0.017 0.000 0.211 231 R C 0.002 176.342 176.300 0.066 0.000 0.931 231 R CA -0.403 55.731 56.100 0.058 0.000 1.071 231 R CB -0.263 30.060 30.300 0.039 0.000 1.025 231 R HN 0.426 nan 8.270 nan 0.000 0.495 232 F N 3.270 123.240 119.950 0.032 0.000 2.538 232 F HA 0.050 4.567 4.527 -0.017 0.000 0.371 232 F C 0.519 176.335 175.800 0.027 0.000 1.087 232 F CA -0.152 57.883 58.000 0.058 0.000 1.250 232 F CB 0.383 39.474 39.000 0.152 0.000 1.110 232 F HN -0.027 nan 8.300 nan 0.000 0.570 233 R N 5.106 124.931 120.500 -1.125 0.000 2.680 233 R HA 0.542 4.872 4.340 -0.017 0.000 0.269 233 R C -2.148 173.549 176.300 -1.006 0.000 1.026 233 R CA -1.290 54.295 56.100 -0.858 0.000 0.889 233 R CB 0.792 30.878 30.300 -0.358 0.000 1.241 233 R HN 0.528 nan 8.270 nan 0.000 0.463 234 L N 2.484 123.340 121.223 -0.612 0.000 2.490 234 L HA 0.147 4.477 4.340 -0.017 0.000 0.274 234 L C 0.357 177.083 176.870 -0.241 0.000 1.201 234 L CA 0.803 55.419 54.840 -0.374 0.000 0.869 234 L CB 1.093 42.974 42.059 -0.296 0.000 1.123 234 L HN 0.918 nan 8.230 nan 0.000 0.484 235 S N 3.200 118.810 115.700 -0.150 0.000 2.624 235 S HA 0.133 4.593 4.470 -0.017 0.000 0.263 235 S C 0.837 175.417 174.600 -0.033 0.000 1.287 235 S CA -0.506 57.647 58.200 -0.078 0.000 0.990 235 S CB 0.763 63.944 63.200 -0.032 0.000 0.950 235 S HN 0.613 nan 8.310 nan 0.000 0.561 236 Q N 0.549 120.341 119.800 -0.012 0.000 2.181 236 Q HA -0.153 4.177 4.340 -0.017 0.000 0.205 236 Q C 1.558 177.589 176.000 0.051 0.000 0.980 236 Q CA 1.918 57.729 55.803 0.014 0.000 0.862 236 Q CB -0.747 28.004 28.738 0.021 0.000 0.905 236 Q HN 0.961 nan 8.270 nan 0.000 0.429 237 D N 0.430 120.878 120.400 0.080 0.000 2.117 237 D HA -0.145 4.485 4.640 -0.017 0.000 0.197 237 D C 1.153 177.531 176.300 0.130 0.000 0.987 237 D CA 1.203 55.298 54.000 0.158 0.000 0.829 237 D CB 0.169 41.074 40.800 0.175 0.000 0.961 237 D HN 0.174 nan 8.370 nan 0.000 0.460 238 D N -0.176 120.289 120.400 0.110 0.000 2.144 238 D HA -0.101 4.529 4.640 -0.017 0.000 0.200 238 D C 2.279 178.668 176.300 0.147 0.000 0.978 238 D CA 0.612 54.712 54.000 0.167 0.000 0.833 238 D CB -0.048 40.855 40.800 0.172 0.000 0.961 238 D HN 0.397 nan 8.370 nan 0.000 0.470 239 I N 1.421 122.028 120.570 0.063 0.000 2.252 239 I HA -0.227 3.933 4.170 -0.017 0.000 0.245 239 I C 1.996 178.093 176.117 -0.033 0.000 1.102 239 I CA 0.738 62.066 61.300 0.046 0.000 1.385 239 I CB -0.234 37.778 38.000 0.020 0.000 1.064 239 I HN -0.109 nan 8.210 nan 0.000 0.414 240 N N 1.273 119.922 118.700 -0.085 0.000 2.142 240 N HA -0.107 4.623 4.740 -0.017 0.000 0.186 240 N C 1.929 177.028 175.510 -0.684 0.000 1.023 240 N CA 1.558 54.494 53.050 -0.190 0.000 0.852 240 N CB -0.764 37.731 38.487 0.014 0.000 0.998 240 N HN 0.406 nan 8.380 nan 0.000 0.424 241 G N 0.987 109.154 108.800 -1.055 0.000 2.421 241 G HA2 -0.202 3.748 3.960 -0.017 0.000 0.216 241 G HA3 -0.202 3.748 3.960 -0.017 0.000 0.216 241 G C 1.580 176.129 174.900 -0.584 0.000 1.171 241 G CA 0.453 44.628 45.100 -1.542 0.000 0.775 241 G HN 0.274 nan 8.290 nan 0.000 0.543 242 I N 0.476 120.931 120.570 -0.192 0.000 2.439 242 I HA -0.022 4.138 4.170 -0.017 0.000 0.251 242 I C 2.708 178.847 176.117 0.036 0.000 1.139 242 I CA 1.042 62.351 61.300 0.016 0.000 1.438 242 I CB -0.111 38.043 38.000 0.257 0.000 1.085 242 I HN 0.225 nan 8.210 nan 0.000 0.427 243 Q N -0.542 119.251 119.800 -0.012 0.000 2.369 243 Q HA -0.113 4.217 4.340 -0.017 0.000 0.206 243 Q C 2.240 178.209 176.000 -0.052 0.000 0.963 243 Q CA 1.252 57.062 55.803 0.010 0.000 0.894 243 Q CB -0.220 28.532 28.738 0.022 0.000 0.965 243 Q HN 0.656 nan 8.270 nan 0.000 0.475 244 S N -0.020 115.593 115.700 -0.145 0.000 2.423 244 S HA -0.097 4.363 4.470 -0.017 0.000 0.231 244 S C 1.710 176.234 174.600 -0.127 0.000 1.014 244 S CA 0.616 58.758 58.200 -0.098 0.000 0.965 244 S CB 0.035 63.205 63.200 -0.050 0.000 0.785 244 S HN 0.156 nan 8.310 nan 0.000 0.495 245 L N -0.283 120.790 121.223 -0.249 0.000 2.130 245 L HA 0.327 4.657 4.340 -0.017 0.000 0.200 245 L C 1.822 178.351 176.870 -0.568 0.000 1.075 245 L CA 1.494 56.020 54.840 -0.523 0.000 0.768 245 L CB -1.297 40.237 42.059 -0.874 0.000 0.933 245 L HN 0.355 nan 8.230 nan 0.000 0.451 246 Y N -0.940 119.376 120.300 0.026 0.000 2.430 246 Y HA 0.552 5.094 4.550 -0.014 0.000 0.248 246 Y C 1.387 177.305 175.900 0.031 0.000 1.108 246 Y CA -0.050 58.072 58.100 0.037 0.000 1.264 246 Y CB -0.135 38.353 38.460 0.047 0.000 1.172 246 Y HN 0.173 nan 8.280 nan 0.000 0.520 247 G N 1.263 110.132 108.800 0.114 0.000 2.795 247 G HA2 -0.165 3.785 3.960 -0.017 0.000 0.664 247 G HA3 -0.165 3.785 3.960 -0.017 0.000 0.664 247 G C -2.912 172.050 174.900 0.105 0.000 1.381 247 G CA -0.910 44.243 45.100 0.088 0.000 0.853 247 G HN 0.004 nan 8.290 nan 0.000 0.545 248 P HA 0.392 nan 4.420 nan 0.000 0.276 248 P C -2.192 175.150 177.300 0.070 0.000 1.261 248 P CA -1.091 62.051 63.100 0.070 0.000 0.800 248 P CB 0.523 32.254 31.700 0.050 0.000 1.066 249 P HA 0.000 nan 4.420 nan 0.000 0.216 249 P CA 0.000 63.132 63.100 0.053 0.000 0.800 249 P CB 0.000 31.732 31.700 0.053 0.000 0.726