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 2usn_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 QSLYG 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 0.029 0.000 0.967 83 F CA 0.000 58.021 58.000 0.035 0.000 1.383 83 F CB 0.000 39.018 39.000 0.030 0.000 1.145 84 R N 0.255 120.895 120.500 0.233 0.000 2.707 84 R HA 0.755 5.095 4.340 0.000 0.000 0.272 84 R C -1.185 175.221 176.300 0.177 0.000 1.011 84 R CA -0.660 55.518 56.100 0.129 0.000 0.893 84 R CB 2.475 32.849 30.300 0.124 0.000 1.233 84 R HN 1.001 nan 8.270 nan 0.000 0.464 85 T N -1.747 112.867 114.554 0.100 0.000 2.905 85 T HA 0.611 4.961 4.350 0.000 0.000 0.283 85 T C -0.186 174.449 174.700 -0.109 0.000 1.031 85 T CA -0.668 61.432 62.100 0.000 0.000 1.002 85 T CB 0.699 69.614 68.868 0.078 0.000 1.200 85 T HN 0.185 nan 8.240 nan 0.000 0.560 86 F N 1.358 121.308 119.950 0.000 0.000 2.403 86 F HA 0.483 5.010 4.527 0.000 0.000 0.320 86 F C -1.981 173.748 175.800 -0.119 0.000 1.176 86 F CA -2.071 55.850 58.000 -0.132 0.000 1.206 86 F CB -0.045 38.865 39.000 -0.150 0.000 1.235 86 F HN 0.353 nan 8.300 nan 0.000 0.565 87 P HA 0.233 nan 4.420 nan 0.000 0.276 87 P C 0.479 177.774 177.300 -0.008 0.000 1.230 87 P CA 0.502 63.597 63.100 -0.007 0.000 0.776 87 P CB 0.824 32.496 31.700 -0.047 0.000 0.888 88 G N 3.060 111.850 108.800 -0.016 0.000 2.205 88 G HA2 -0.317 3.643 3.960 0.000 0.000 0.261 88 G HA3 -0.317 3.643 3.960 0.000 0.000 0.261 88 G C 0.459 175.345 174.900 -0.024 0.000 0.980 88 G CA -0.017 45.068 45.100 -0.025 0.000 0.632 88 G HN 0.631 nan 8.290 nan 0.000 0.533 89 I N 0.226 120.793 120.570 -0.005 0.000 7.004 89 I HA -0.158 4.012 4.170 0.000 0.000 0.126 89 I C -1.329 174.762 176.117 -0.043 0.000 1.826 89 I CA 0.228 61.523 61.300 -0.007 0.000 2.066 89 I CB -1.568 36.418 38.000 -0.024 0.000 3.565 89 I HN 0.320 nan 8.210 nan 0.000 0.178 90 P HA 0.246 nan 4.420 nan 0.000 0.269 90 P C -0.405 176.810 177.300 -0.142 0.000 1.209 90 P CA 0.308 63.337 63.100 -0.119 0.000 0.776 90 P CB 1.056 32.655 31.700 -0.169 0.000 0.876 91 K N 0.661 120.949 120.400 -0.186 0.000 2.607 91 K HA 0.352 4.672 4.320 0.000 0.000 0.287 91 K C -1.423 175.113 176.600 -0.107 0.000 0.996 91 K CA -1.042 55.149 56.287 -0.161 0.000 0.876 91 K CB 0.570 32.945 32.500 -0.207 0.000 1.496 91 K HN 0.223 nan 8.250 nan 0.000 0.415 92 W N 1.440 122.876 121.300 0.226 0.000 2.190 92 W HA 0.252 4.912 4.660 -0.000 0.000 0.330 92 W C 1.071 177.664 176.519 0.123 0.000 1.299 92 W CA -0.644 56.785 57.345 0.140 0.000 1.215 92 W CB 0.671 30.186 29.460 0.092 0.000 1.147 92 W HN 0.350 nan 8.180 nan 0.000 0.563 93 R N 2.572 123.258 120.500 0.311 0.000 2.466 93 R HA 0.106 4.447 4.340 0.000 0.000 0.279 93 R C -0.338 176.032 176.300 0.116 0.000 0.976 93 R CA 0.035 56.237 56.100 0.170 0.000 1.081 93 R CB -0.483 29.880 30.300 0.105 0.000 1.215 93 R HN 0.549 nan 8.270 nan 0.000 0.546 94 K N -1.921 118.537 120.400 0.097 0.000 2.536 94 K HA 0.313 4.633 4.320 0.000 0.000 0.269 94 K C 0.275 176.799 176.600 -0.127 0.000 0.965 94 K CA -0.647 55.596 56.287 -0.074 0.000 0.860 94 K CB 1.428 33.769 32.500 -0.265 0.000 1.423 94 K HN -0.148 nan 8.250 nan 0.000 0.438 95 T N -2.792 111.665 114.554 -0.163 0.000 3.014 95 T HA 0.046 4.396 4.350 0.000 0.000 0.250 95 T C 0.202 174.759 174.700 -0.238 0.000 1.060 95 T CA 0.355 62.355 62.100 -0.167 0.000 1.040 95 T CB -0.702 68.134 68.868 -0.053 0.000 0.971 95 T HN 0.791 nan 8.240 nan 0.000 0.497 96 H N 0.937 119.905 119.070 -0.171 0.000 2.597 96 H HA 0.722 5.278 4.556 0.000 0.000 0.303 96 H C -0.777 174.429 175.328 -0.203 0.000 1.057 96 H CA -1.180 54.760 56.048 -0.179 0.000 1.261 96 H CB 0.238 29.938 29.762 -0.104 0.000 1.397 96 H HN 0.155 nan 8.280 nan 0.000 0.461 97 L N 3.172 124.239 121.223 -0.260 0.000 2.342 97 L HA 0.540 4.880 4.340 0.000 0.000 0.271 97 L C 0.345 177.218 176.870 0.004 0.000 1.008 97 L CA -1.032 53.651 54.840 -0.262 0.000 0.818 97 L CB 2.416 44.217 42.059 -0.429 0.000 1.296 97 L HN 0.851 nan 8.230 nan 0.000 0.427 98 T N -1.559 112.983 114.554 -0.021 0.000 2.952 98 T HA 0.715 5.065 4.350 0.000 0.000 0.286 98 T C -0.881 173.891 174.700 0.121 0.000 1.024 98 T CA -0.552 61.583 62.100 0.059 0.000 1.029 98 T CB 1.772 70.623 68.868 -0.027 0.000 1.094 98 T HN 0.514 nan 8.240 nan 0.000 0.515 99 Y N -1.247 119.019 120.300 -0.057 0.000 2.544 99 Y HA 0.788 5.338 4.550 0.000 0.000 0.342 99 Y C -0.891 174.945 175.900 -0.107 0.000 1.062 99 Y CA -1.519 56.532 58.100 -0.081 0.000 1.023 99 Y CB 1.616 40.011 38.460 -0.108 0.000 1.308 99 Y HN 1.012 nan 8.280 nan 0.000 0.457 100 R N 3.980 124.403 120.500 -0.127 0.000 2.533 100 R HA 0.623 4.963 4.340 0.000 0.000 0.288 100 R C -1.990 174.278 176.300 -0.052 0.000 1.039 100 R CA -0.710 55.270 56.100 -0.201 0.000 0.909 100 R CB 1.376 31.598 30.300 -0.131 0.000 1.195 100 R HN 0.951 nan 8.270 nan 0.000 0.438 101 I N 5.801 126.328 120.570 -0.071 0.000 2.291 101 I HA 0.085 4.256 4.170 0.000 0.000 0.292 101 I C 1.283 177.371 176.117 -0.048 0.000 1.064 101 I CA -0.422 60.834 61.300 -0.073 0.000 1.269 101 I CB 1.623 39.534 38.000 -0.148 0.000 1.418 101 I HN 0.530 nan 8.210 nan 0.000 0.485 102 V N 5.800 125.710 119.914 -0.007 0.000 2.270 102 V HA -0.153 3.967 4.120 0.000 0.000 0.245 102 V C 0.637 176.792 176.094 0.101 0.000 1.043 102 V CA 1.579 63.913 62.300 0.056 0.000 1.014 102 V CB -0.760 31.105 31.823 0.071 0.000 0.645 102 V HN 0.984 nan 8.190 nan 0.000 0.447 103 N N -2.258 116.498 118.700 0.093 0.000 2.647 103 N HA 0.370 5.110 4.740 0.000 0.000 0.266 103 N C -1.525 174.036 175.510 0.085 0.000 1.373 103 N CA -0.868 52.291 53.050 0.183 0.000 0.807 103 N CB 1.151 39.750 38.487 0.187 0.000 1.513 103 N HN 0.073 nan 8.380 nan 0.000 0.505 104 Y N -1.303 119.018 120.300 0.035 0.000 2.549 104 Y HA 0.583 5.133 4.550 0.000 0.000 0.339 104 Y C 0.758 176.364 175.900 -0.490 0.000 1.053 104 Y CA -0.786 57.172 58.100 -0.237 0.000 1.105 104 Y CB 2.061 40.432 38.460 -0.147 0.000 1.258 104 Y HN 0.603 nan 8.280 nan 0.000 0.478 105 T N 2.580 116.645 114.554 -0.816 0.000 2.889 105 T HA 0.244 4.594 4.350 0.000 0.000 0.291 105 T C -1.876 172.691 174.700 -0.222 0.000 0.995 105 T CA -1.942 59.769 62.100 -0.648 0.000 1.092 105 T CB 0.851 69.148 68.868 -0.951 0.000 0.954 105 T HN 0.406 nan 8.240 nan 0.000 0.506 106 P HA -0.002 nan 4.420 nan 0.000 0.218 106 P C 0.926 178.211 177.300 -0.025 0.000 1.149 106 P CA 0.625 63.702 63.100 -0.038 0.000 0.817 106 P CB 0.151 31.847 31.700 -0.007 0.000 0.785 107 D N -0.813 119.584 120.400 -0.006 0.000 2.190 107 D HA -0.090 4.550 4.640 0.000 0.000 0.200 107 D C 0.867 177.182 176.300 0.025 0.000 0.992 107 D CA 1.150 55.171 54.000 0.034 0.000 0.854 107 D CB -0.123 40.754 40.800 0.127 0.000 0.936 107 D HN 0.231 nan 8.370 nan 0.000 0.462 108 L N -1.086 120.136 121.223 -0.002 0.000 2.359 108 L HA 0.412 4.752 4.340 0.000 0.000 0.256 108 L C -2.420 174.442 176.870 -0.014 0.000 1.026 108 L CA -2.167 52.676 54.840 0.004 0.000 0.828 108 L CB 2.269 44.338 42.059 0.018 0.000 1.406 108 L HN -0.343 nan 8.230 nan 0.000 0.413 109 P HA 0.194 nan 4.420 nan 0.000 0.272 109 P C -0.161 177.129 177.300 -0.018 0.000 1.230 109 P CA -0.420 62.664 63.100 -0.027 0.000 0.788 109 P CB 0.691 32.380 31.700 -0.017 0.000 0.949 110 K N 0.753 121.104 120.400 -0.081 0.000 2.097 110 K HA -0.173 4.147 4.320 0.000 0.000 0.206 110 K C 1.144 177.763 176.600 0.032 0.000 1.049 110 K CA 1.848 58.067 56.287 -0.114 0.000 0.933 110 K CB -0.369 31.828 32.500 -0.505 0.000 0.717 110 K HN 0.468 nan 8.250 nan 0.000 0.442 111 D N 0.910 121.311 120.400 0.001 0.000 2.104 111 D HA -0.181 4.459 4.640 0.000 0.000 0.194 111 D C 1.887 178.220 176.300 0.055 0.000 0.994 111 D CA 1.666 55.686 54.000 0.033 0.000 0.830 111 D CB -0.126 40.680 40.800 0.010 0.000 0.959 111 D HN 0.243 nan 8.370 nan 0.000 0.452 112 A N 0.359 123.204 122.820 0.041 0.000 1.940 112 A HA -0.158 4.162 4.320 0.000 0.000 0.219 112 A C 2.375 179.995 177.584 0.061 0.000 1.176 112 A CA 1.884 53.947 52.037 0.043 0.000 0.631 112 A CB -0.960 18.059 19.000 0.032 0.000 0.814 112 A HN 0.269 nan 8.150 nan 0.000 0.446 113 V N -0.845 119.125 119.914 0.094 0.000 2.488 113 V HA -0.142 3.978 4.120 0.000 0.000 0.246 113 V C 1.764 177.923 176.094 0.108 0.000 1.046 113 V CA 2.540 64.892 62.300 0.087 0.000 1.053 113 V CB -0.773 31.090 31.823 0.066 0.000 0.679 113 V HN 0.417 nan 8.190 nan 0.000 0.458 114 D N 1.613 122.122 120.400 0.181 0.000 2.116 114 D HA -0.167 4.473 4.640 0.000 0.000 0.193 114 D C 2.531 178.895 176.300 0.107 0.000 0.998 114 D CA 2.272 56.375 54.000 0.171 0.000 0.836 114 D CB -0.392 40.531 40.800 0.204 0.000 0.951 114 D HN 0.744 nan 8.370 nan 0.000 0.449 115 S N 0.205 115.953 115.700 0.080 0.000 2.406 115 S HA 0.034 4.504 4.470 0.000 0.000 0.228 115 S C 2.129 176.757 174.600 0.045 0.000 1.020 115 S CA 0.993 59.222 58.200 0.049 0.000 0.965 115 S CB -0.204 63.013 63.200 0.027 0.000 0.798 115 S HN 0.239 nan 8.310 nan 0.000 0.488 116 A N 1.871 124.728 122.820 0.062 0.000 1.858 116 A HA 0.043 4.363 4.320 0.000 0.000 0.216 116 A C 2.436 180.106 177.584 0.142 0.000 1.190 116 A CA 1.812 53.925 52.037 0.127 0.000 0.617 116 A CB -1.275 17.771 19.000 0.077 0.000 0.827 116 A HN 0.444 nan 8.150 nan 0.000 0.443 117 V N 0.252 120.181 119.914 0.026 0.000 2.261 117 V HA -0.287 3.833 4.120 0.000 0.000 0.246 117 V C 2.442 178.493 176.094 -0.071 0.000 1.047 117 V CA 2.381 64.652 62.300 -0.048 0.000 1.015 117 V CB -0.978 30.801 31.823 -0.074 0.000 0.642 117 V HN 0.652 nan 8.190 nan 0.000 0.446 118 E N -0.079 120.106 120.200 -0.025 0.000 2.110 118 E HA -0.226 4.124 4.350 0.000 0.000 0.193 118 E C 2.274 178.881 176.600 0.012 0.000 0.988 118 E CA 1.114 57.493 56.400 -0.035 0.000 0.804 118 E CB -0.172 29.556 29.700 0.047 0.000 0.745 118 E HN 0.578 nan 8.360 nan 0.000 0.458 119 K N 0.456 120.897 120.400 0.067 0.000 2.148 119 K HA -0.054 4.266 4.320 0.000 0.000 0.204 119 K C 2.168 178.939 176.600 0.286 0.000 1.050 119 K CA 0.942 57.292 56.287 0.104 0.000 0.942 119 K CB -0.040 32.414 32.500 -0.077 0.000 0.724 119 K HN 0.038 nan 8.250 nan 0.000 0.446 120 A N 1.299 124.296 122.820 0.295 0.000 1.968 120 A HA -0.058 4.262 4.320 0.000 0.000 0.217 120 A C 2.057 179.707 177.584 0.109 0.000 1.169 120 A CA 0.994 53.142 52.037 0.186 0.000 0.638 120 A CB -0.394 18.615 19.000 0.015 0.000 0.812 120 A HN 0.130 nan 8.150 nan 0.000 0.446 121 L N -0.976 120.216 121.223 -0.052 0.000 2.179 121 L HA -0.070 4.270 4.340 0.000 0.000 0.208 121 L C 2.556 179.493 176.870 0.112 0.000 1.096 121 L CA 1.351 56.053 54.840 -0.230 0.000 0.779 121 L CB -0.297 41.371 42.059 -0.652 0.000 0.922 121 L HN 0.394 nan 8.230 nan 0.000 0.443 122 K N 0.205 120.676 120.400 0.119 0.000 2.103 122 K HA -0.117 4.203 4.320 0.000 0.000 0.204 122 K C 2.066 178.754 176.600 0.147 0.000 1.052 122 K CA 0.927 57.309 56.287 0.159 0.000 0.945 122 K CB 0.115 32.678 32.500 0.105 0.000 0.722 122 K HN 0.040 nan 8.250 nan 0.000 0.443 123 V N 0.381 120.364 119.914 0.115 0.000 2.250 123 V HA -0.287 3.833 4.120 0.000 0.000 0.250 123 V C 1.804 177.849 176.094 -0.082 0.000 1.060 123 V CA 2.209 64.507 62.300 -0.003 0.000 1.030 123 V CB -0.544 31.246 31.823 -0.055 0.000 0.643 123 V HN 0.477 nan 8.190 nan 0.000 0.445 124 W N -0.299 121.089 121.300 0.145 0.000 2.436 124 W HA -0.049 4.611 4.660 0.000 0.000 0.284 124 W C 2.503 179.130 176.519 0.181 0.000 1.225 124 W CA 1.037 58.477 57.345 0.159 0.000 1.271 124 W CB -0.083 29.476 29.460 0.166 0.000 1.114 124 W HN 0.227 nan 8.180 nan 0.000 0.559 125 E N 0.815 121.277 120.200 0.436 0.000 2.152 125 E HA -0.189 4.161 4.350 0.000 0.000 0.192 125 E C 1.581 178.253 176.600 0.120 0.000 0.983 125 E CA 1.025 57.574 56.400 0.249 0.000 0.818 125 E CB 0.031 29.906 29.700 0.292 0.000 0.758 125 E HN 0.388 nan 8.360 nan 0.000 0.467 126 E N -0.212 120.058 120.200 0.116 0.000 2.208 126 E HA -0.119 4.231 4.350 0.000 0.000 0.193 126 E C 1.574 178.205 176.600 0.051 0.000 0.988 126 E CA 1.153 57.589 56.400 0.061 0.000 0.828 126 E CB 0.409 30.131 29.700 0.036 0.000 0.763 126 E HN 0.230 nan 8.360 nan 0.000 0.478 127 V N -1.522 118.440 119.914 0.080 0.000 3.176 127 V HA 0.241 4.362 4.120 0.000 0.000 0.332 127 V C 0.121 176.282 176.094 0.112 0.000 1.414 127 V CA -0.057 62.290 62.300 0.079 0.000 1.133 127 V CB -0.080 31.779 31.823 0.059 0.000 1.088 127 V HN 0.090 nan 8.190 nan 0.000 0.473 128 T N -3.128 111.481 114.554 0.092 0.000 2.883 128 T HA 0.581 4.931 4.350 0.000 0.000 0.301 128 T C -2.613 172.080 174.700 -0.013 0.000 1.158 128 T CA -1.051 61.084 62.100 0.058 0.000 1.007 128 T CB 1.979 70.859 68.868 0.021 0.000 1.186 128 T HN 0.027 nan 8.240 nan 0.000 0.499 129 P HA 0.242 nan 4.420 nan 0.000 0.253 129 P C 0.025 177.240 177.300 -0.142 0.000 1.281 129 P CA -0.182 62.888 63.100 -0.050 0.000 0.792 129 P CB -0.031 31.666 31.700 -0.004 0.000 1.193 130 L N 0.355 121.421 121.223 -0.261 0.000 2.421 130 L HA 0.402 4.743 4.340 0.000 0.000 0.263 130 L C 0.872 177.432 176.870 -0.516 0.000 1.122 130 L CA -0.223 54.338 54.840 -0.464 0.000 0.804 130 L CB 0.823 42.452 42.059 -0.717 0.000 1.150 130 L HN -0.053 nan 8.230 nan 0.000 0.457 131 T N -1.734 112.469 114.554 -0.586 0.000 2.916 131 T HA 0.652 5.002 4.350 0.000 0.000 0.298 131 T C -0.855 173.563 174.700 -0.469 0.000 1.031 131 T CA -0.622 61.224 62.100 -0.422 0.000 0.993 131 T CB 1.220 70.006 68.868 -0.137 0.000 1.045 131 T HN 0.133 nan 8.240 nan 0.000 0.454 132 F N 1.857 121.815 119.950 0.012 0.000 2.482 132 F HA 0.718 5.245 4.527 0.000 0.000 0.331 132 F C 0.639 176.537 175.800 0.163 0.000 1.115 132 F CA -0.681 57.354 58.000 0.058 0.000 0.955 132 F CB 2.327 41.317 39.000 -0.017 0.000 1.136 132 F HN 0.865 nan 8.300 nan 0.000 0.452 133 S N 2.536 118.455 115.700 0.366 0.000 2.538 133 S HA 0.641 5.112 4.470 0.000 0.000 0.288 133 S C -0.879 173.717 174.600 -0.006 0.000 1.108 133 S CA -1.111 57.212 58.200 0.206 0.000 0.971 133 S CB 2.067 65.327 63.200 0.099 0.000 1.041 133 S HN 0.746 nan 8.310 nan 0.000 0.483 134 R N 2.157 122.499 120.500 -0.263 0.000 2.441 134 R HA 0.609 4.949 4.340 0.000 0.000 0.284 134 R C -1.006 174.968 176.300 -0.544 0.000 1.070 134 R CA -0.499 55.085 56.100 -0.860 0.000 1.047 134 R CB 0.400 30.178 30.300 -0.871 0.000 1.016 134 R HN 0.776 nan 8.270 nan 0.000 0.477 135 L N 3.719 124.574 121.223 -0.614 0.000 2.319 135 L HA 0.366 4.706 4.340 0.000 0.000 0.267 135 L C -0.468 176.104 176.870 -0.496 0.000 1.011 135 L CA -0.742 53.887 54.840 -0.352 0.000 0.818 135 L CB 1.845 43.792 42.059 -0.187 0.000 1.316 135 L HN 0.802 nan 8.230 nan 0.000 0.432 136 Y N -0.665 119.598 120.300 -0.062 0.000 2.453 136 Y HA 0.162 4.712 4.550 0.000 0.000 0.247 136 Y C 0.386 176.282 175.900 -0.007 0.000 1.124 136 Y CA -0.497 57.586 58.100 -0.028 0.000 1.243 136 Y CB 0.880 39.332 38.460 -0.013 0.000 1.213 136 Y HN 0.556 nan 8.280 nan 0.000 0.523 137 E N -1.367 118.889 120.200 0.094 0.000 2.445 137 E HA 0.617 4.967 4.350 0.000 0.000 0.279 137 E C -0.093 176.522 176.600 0.025 0.000 1.018 137 E CA -0.942 55.495 56.400 0.062 0.000 0.816 137 E CB 2.022 31.762 29.700 0.067 0.000 1.356 137 E HN 0.060 nan 8.360 nan 0.000 0.462 138 G N 0.594 109.409 108.800 0.024 0.000 2.795 138 G HA2 -0.235 3.725 3.960 0.000 0.000 0.664 138 G HA3 -0.235 3.725 3.960 0.000 0.000 0.664 138 G C -0.794 174.111 174.900 0.009 0.000 1.381 138 G CA -0.095 45.014 45.100 0.015 0.000 0.853 138 G HN 0.804 nan 8.290 nan 0.000 0.545 139 E N 0.343 120.549 120.200 0.011 0.000 2.152 139 E HA 0.553 4.904 4.350 0.000 0.000 0.285 139 E C 0.724 177.327 176.600 0.005 0.000 1.043 139 E CA 0.017 56.425 56.400 0.013 0.000 0.839 139 E CB 0.420 30.131 29.700 0.019 0.000 1.069 139 E HN 1.093 nan 8.360 nan 0.000 0.399 140 A N 4.320 127.139 122.820 -0.002 0.000 2.264 140 A HA 0.171 4.491 4.320 0.000 0.000 0.304 140 A C 0.672 178.260 177.584 0.007 0.000 1.100 140 A CA -0.544 51.483 52.037 -0.017 0.000 0.839 140 A CB 0.673 19.643 19.000 -0.051 0.000 1.121 140 A HN 0.841 nan 8.150 nan 0.000 0.496 141 D N 0.191 120.577 120.400 -0.024 0.000 2.092 141 D HA -0.108 4.532 4.640 0.000 0.000 0.193 141 D C 0.354 176.689 176.300 0.059 0.000 0.994 141 D CA 1.705 55.685 54.000 -0.033 0.000 0.828 141 D CB -0.083 40.536 40.800 -0.302 0.000 0.963 141 D HN 0.500 nan 8.370 nan 0.000 0.450 142 I N 2.033 122.625 120.570 0.036 0.000 2.310 142 I HA 0.094 4.264 4.170 0.000 0.000 0.287 142 I C -0.030 176.145 176.117 0.096 0.000 1.073 142 I CA -0.265 61.092 61.300 0.096 0.000 1.216 142 I CB 0.793 38.833 38.000 0.068 0.000 1.415 142 I HN -0.221 nan 8.210 nan 0.000 0.480 143 M N 7.206 126.862 119.600 0.093 0.000 2.108 143 M HA 0.458 4.938 4.480 0.000 0.000 0.354 143 M C -0.373 175.991 176.300 0.107 0.000 1.229 143 M CA -0.211 55.142 55.300 0.088 0.000 1.081 143 M CB 1.399 34.054 32.600 0.091 0.000 1.606 143 M HN 0.381 nan 8.290 nan 0.000 0.467 144 I N 3.093 123.718 120.570 0.092 0.000 2.362 144 I HA 0.393 4.563 4.170 0.000 0.000 0.289 144 I C 0.043 176.183 176.117 0.039 0.000 0.994 144 I CA -0.251 61.099 61.300 0.083 0.000 1.158 144 I CB 1.628 39.658 38.000 0.051 0.000 1.315 144 I HN 0.739 nan 8.210 nan 0.000 0.451 145 S N 4.936 120.671 115.700 0.057 0.000 2.607 145 S HA 0.681 5.151 4.470 0.000 0.000 0.273 145 S C -1.055 173.449 174.600 -0.160 0.000 1.148 145 S CA -0.840 57.368 58.200 0.014 0.000 0.833 145 S CB 1.664 64.933 63.200 0.114 0.000 1.130 145 S HN 0.262 nan 8.310 nan 0.000 0.470 146 F N 0.918 120.925 119.950 0.095 0.000 2.436 146 F HA 0.855 5.382 4.527 0.000 0.000 0.340 146 F C 0.694 176.540 175.800 0.077 0.000 1.113 146 F CA 0.021 58.070 58.000 0.082 0.000 1.022 146 F CB 1.885 40.890 39.000 0.009 0.000 1.128 146 F HN 1.094 nan 8.300 nan 0.000 0.466 147 A N 1.676 124.629 122.820 0.221 0.000 2.588 147 A HA 0.895 5.215 4.320 0.000 0.000 0.290 147 A C -1.451 176.267 177.584 0.224 0.000 1.136 147 A CA -0.686 51.455 52.037 0.172 0.000 0.681 147 A CB 1.650 20.640 19.000 -0.016 0.000 1.282 147 A HN 1.024 nan 8.150 nan 0.000 0.421 148 V N -1.890 118.177 119.914 0.254 0.000 3.007 148 V HA 0.860 4.980 4.120 0.000 0.000 0.311 148 V C 0.489 176.788 176.094 0.340 0.000 1.120 148 V CA -0.812 61.652 62.300 0.272 0.000 0.980 148 V CB 1.526 33.455 31.823 0.176 0.000 1.033 148 V HN 1.403 nan 8.190 nan 0.000 0.429 149 R N 0.615 121.330 120.500 0.359 0.000 3.657 149 R HA -0.259 4.081 4.340 0.000 0.000 0.533 149 R C 0.487 176.988 176.300 0.335 0.000 0.241 149 R CA 1.776 58.055 56.100 0.298 0.000 1.659 149 R CB -1.535 28.876 30.300 0.185 0.000 0.920 149 R HN 1.184 nan 8.270 nan 0.000 0.599 150 E N 3.358 123.672 120.200 0.191 0.000 2.316 150 E HA 0.071 4.421 4.350 0.000 0.000 0.275 150 E C 0.600 177.265 176.600 0.109 0.000 1.029 150 E CA 0.368 56.813 56.400 0.075 0.000 0.871 150 E CB 0.296 30.001 29.700 0.008 0.000 1.022 150 E HN 0.572 nan 8.360 nan 0.000 0.418 151 H N 2.774 121.826 119.070 -0.031 0.000 3.124 151 H HA 0.309 4.865 4.556 0.000 0.000 0.250 151 H C 0.639 175.901 175.328 -0.111 0.000 1.184 151 H CA 0.081 56.094 56.048 -0.058 0.000 1.013 151 H CB 0.279 30.008 29.762 -0.054 0.000 1.891 151 H HN 0.661 nan 8.280 nan 0.000 0.687 152 G N 1.584 110.235 108.800 -0.249 0.000 2.154 152 G HA2 -0.216 3.744 3.960 0.000 0.000 0.186 152 G HA3 -0.216 3.744 3.960 0.000 0.000 0.186 152 G C -0.599 174.113 174.900 -0.313 0.000 1.000 152 G CA 0.130 45.097 45.100 -0.221 0.000 0.664 152 G HN 0.765 nan 8.290 nan 0.000 0.513 153 D N -1.572 118.577 120.400 -0.419 0.000 2.744 153 D HA 0.648 5.288 4.640 0.000 0.000 0.304 153 D C 0.373 176.368 176.300 -0.508 0.000 1.179 153 D CA -1.324 52.408 54.000 -0.446 0.000 1.024 153 D CB -0.145 40.583 40.800 -0.119 0.000 1.453 153 D HN -0.131 nan 8.370 nan 0.000 0.529 154 F N -1.313 118.443 119.950 -0.323 0.000 2.811 154 F HA 0.223 4.750 4.527 -0.000 0.000 0.301 154 F C -0.073 175.240 175.800 -0.811 0.000 1.151 154 F CA -0.066 57.551 58.000 -0.637 0.000 1.412 154 F CB -0.366 38.058 39.000 -0.961 0.000 1.113 154 F HN 0.178 nan 8.300 nan 0.000 0.579 155 Y N -0.064 120.225 120.300 -0.018 0.000 2.787 155 Y HA 0.407 4.957 4.550 0.000 0.000 0.352 155 Y C -2.446 173.446 175.900 -0.013 0.000 1.027 155 Y CA -3.784 54.316 58.100 0.000 0.000 1.219 155 Y CB 0.009 38.405 38.460 -0.108 0.000 1.110 155 Y HN -0.144 nan 8.280 nan 0.000 0.614 156 P HA -0.088 nan 4.420 nan 0.000 0.265 156 P C -0.140 177.286 177.300 0.211 0.000 1.187 156 P CA 0.422 63.572 63.100 0.083 0.000 0.766 156 P CB 0.485 32.242 31.700 0.095 0.000 0.820 157 F N 2.051 122.223 119.950 0.370 0.000 2.480 157 F HA 0.080 4.607 4.527 0.000 0.000 0.319 157 F C 1.674 177.570 175.800 0.161 0.000 1.230 157 F CA 0.580 58.713 58.000 0.221 0.000 1.285 157 F CB 0.086 39.157 39.000 0.118 0.000 1.208 157 F HN 0.375 nan 8.300 nan 0.000 0.579 158 D N -0.892 119.727 120.400 0.364 0.000 2.623 158 D HA 0.359 4.999 4.640 0.000 0.000 0.252 158 D C 0.606 176.987 176.300 0.134 0.000 1.294 158 D CA 0.237 54.362 54.000 0.209 0.000 0.824 158 D CB -0.047 40.865 40.800 0.187 0.000 1.070 158 D HN 0.788 nan 8.370 nan 0.000 0.487 159 G N 1.008 109.884 108.800 0.126 0.000 2.796 159 G HA2 -0.194 3.766 3.960 0.000 0.000 0.226 159 G HA3 -0.194 3.766 3.960 0.000 0.000 0.226 159 G C -2.658 172.251 174.900 0.016 0.000 1.381 159 G CA -0.854 44.285 45.100 0.064 0.000 0.867 159 G HN 0.232 nan 8.290 nan 0.000 0.552 160 P HA 0.400 nan 4.420 nan 0.000 0.262 160 P C 0.982 178.249 177.300 -0.055 0.000 1.182 160 P CA 2.199 65.267 63.100 -0.054 0.000 0.761 160 P CB 0.430 32.102 31.700 -0.047 0.000 0.795 161 G N 2.679 111.420 108.800 -0.098 0.000 2.693 161 G HA2 -0.211 3.749 3.960 0.000 0.000 0.226 161 G HA3 -0.211 3.749 3.960 0.000 0.000 0.226 161 G C 0.330 175.190 174.900 -0.067 0.000 1.354 161 G CA 0.229 45.270 45.100 -0.099 0.000 0.873 161 G HN 0.757 nan 8.290 nan 0.000 0.562 162 N N -2.547 116.120 118.700 -0.055 0.000 1.629 162 N HA -0.260 4.480 4.740 0.000 0.000 0.153 162 N C 0.602 176.108 175.510 -0.006 0.000 0.652 162 N CA 2.746 55.788 53.050 -0.013 0.000 1.156 162 N CB -1.294 37.209 38.487 0.027 0.000 1.324 162 N HN 1.850 nan 8.380 nan 0.000 0.449 163 V N 2.475 122.428 119.914 0.065 0.000 2.529 163 V HA 0.075 4.195 4.120 0.000 0.000 0.292 163 V C 1.561 177.667 176.094 0.020 0.000 1.028 163 V CA 0.492 62.859 62.300 0.112 0.000 1.074 163 V CB 0.504 32.481 31.823 0.256 0.000 0.958 163 V HN 0.418 nan 8.190 nan 0.000 0.481 164 L N 3.917 125.136 121.223 -0.007 0.000 2.286 164 L HA 0.514 4.854 4.340 0.000 0.000 0.203 164 L C 0.870 177.717 176.870 -0.040 0.000 1.068 164 L CA 0.954 55.770 54.840 -0.041 0.000 0.811 164 L CB 0.025 42.084 42.059 -0.001 0.000 0.989 164 L HN 0.766 nan 8.230 nan 0.000 0.467 165 A N -0.869 121.958 122.820 0.013 0.000 2.586 165 A HA 0.622 4.943 4.320 0.000 0.000 0.290 165 A C -1.538 176.091 177.584 0.075 0.000 1.086 165 A CA -0.526 51.451 52.037 -0.099 0.000 0.665 165 A CB 1.161 19.994 19.000 -0.279 0.000 1.279 165 A HN 0.353 nan 8.150 nan 0.000 0.423 166 H N -1.029 118.106 119.070 0.108 0.000 3.046 166 H HA 0.851 5.407 4.556 0.000 0.000 0.363 166 H C -0.861 174.323 175.328 -0.240 0.000 1.203 166 H CA -0.545 55.470 56.048 -0.055 0.000 1.169 166 H CB 1.705 31.397 29.762 -0.116 0.000 1.851 166 H HN 1.487 nan 8.280 nan 0.000 0.546 167 A N 2.043 124.767 122.820 -0.160 0.000 2.539 167 A HA 0.572 4.892 4.320 0.000 0.000 0.296 167 A C -2.086 175.198 177.584 -0.500 0.000 1.073 167 A CA -0.778 51.121 52.037 -0.230 0.000 0.700 167 A CB 1.637 20.608 19.000 -0.049 0.000 1.296 167 A HN 0.547 nan 8.150 nan 0.000 0.405 168 Y N 0.823 121.015 120.300 -0.180 0.000 2.361 168 Y HA 0.584 5.134 4.550 0.000 0.000 0.332 168 Y C 1.040 176.776 175.900 -0.274 0.000 1.101 168 Y CA 0.192 58.135 58.100 -0.262 0.000 1.137 168 Y CB 1.603 39.932 38.460 -0.219 0.000 1.207 168 Y HN 0.946 nan 8.280 nan 0.000 0.463 169 A N 4.027 126.604 122.820 -0.404 0.000 2.455 169 A HA 0.295 4.615 4.320 0.000 0.000 0.244 169 A C -2.444 174.922 177.584 -0.364 0.000 1.099 169 A CA -1.174 50.592 52.037 -0.453 0.000 0.786 169 A CB -0.611 17.877 19.000 -0.852 0.000 1.051 169 A HN 0.510 nan 8.150 nan 0.000 0.508 170 P HA 0.416 nan 4.420 nan 0.000 0.268 170 P C 0.445 177.239 177.300 -0.844 0.000 1.208 170 P CA 1.263 63.643 63.100 -1.201 0.000 0.777 170 P CB 0.614 31.415 31.700 -1.499 0.000 0.875 171 G N 1.369 109.639 108.800 -0.883 0.000 2.359 171 G HA2 0.283 4.243 3.960 0.000 0.000 0.293 171 G HA3 0.283 4.243 3.960 0.000 0.000 0.293 171 G C -3.376 171.486 174.900 -0.064 0.000 1.300 171 G CA -0.777 44.124 45.100 -0.331 0.000 0.888 171 G HN 0.379 nan 8.290 nan 0.000 0.541 172 P HA 0.625 nan 4.420 nan 0.000 0.283 172 P C 1.057 178.364 177.300 0.012 0.000 1.278 172 P CA 1.179 64.316 63.100 0.061 0.000 0.834 172 P CB 1.473 33.197 31.700 0.039 0.000 1.150 173 G N 0.845 109.658 108.800 0.022 0.000 2.561 173 G HA2 -0.357 3.603 3.960 0.000 0.000 0.289 173 G HA3 -0.357 3.603 3.960 0.000 0.000 0.289 173 G C 0.954 175.830 174.900 -0.040 0.000 1.169 173 G CA 0.297 45.385 45.100 -0.020 0.000 0.980 173 G HN 0.558 nan 8.290 nan 0.000 0.550 174 I N 2.250 122.741 120.570 -0.132 0.000 2.756 174 I HA 0.002 4.172 4.170 0.000 0.000 0.262 174 I C 1.129 177.079 176.117 -0.278 0.000 1.225 174 I CA 0.628 61.773 61.300 -0.257 0.000 1.472 174 I CB -0.500 37.228 38.000 -0.454 0.000 1.094 174 I HN 0.477 nan 8.210 nan 0.000 0.454 175 N N 0.615 119.221 118.700 -0.157 0.000 2.441 175 N HA 0.194 4.934 4.740 0.000 0.000 0.251 175 N C 0.959 176.515 175.510 0.076 0.000 1.242 175 N CA 1.179 54.189 53.050 -0.067 0.000 0.898 175 N CB 0.463 38.867 38.487 -0.138 0.000 1.100 175 N HN 0.329 nan 8.380 nan 0.000 0.443 176 G N 0.333 109.212 108.800 0.130 0.000 2.205 176 G HA2 -0.273 3.687 3.960 0.000 0.000 0.261 176 G HA3 -0.273 3.687 3.960 0.000 0.000 0.261 176 G C -0.469 174.573 174.900 0.237 0.000 0.980 176 G CA 0.113 45.411 45.100 0.329 0.000 0.632 176 G HN 0.608 nan 8.290 nan 0.000 0.533 177 D N 0.841 121.334 120.400 0.155 0.000 2.304 177 D HA 0.641 5.281 4.640 0.000 0.000 0.247 177 D C 0.431 176.726 176.300 -0.008 0.000 1.089 177 D CA 0.871 54.913 54.000 0.069 0.000 0.910 177 D CB 1.455 42.268 40.800 0.022 0.000 1.199 177 D HN 0.799 nan 8.370 nan 0.000 0.426 178 A N 2.076 124.849 122.820 -0.078 0.000 2.319 178 A HA 0.489 4.809 4.320 0.000 0.000 0.310 178 A C -1.040 176.429 177.584 -0.192 0.000 1.152 178 A CA -0.656 51.270 52.037 -0.186 0.000 0.783 178 A CB 0.378 19.309 19.000 -0.115 0.000 1.184 178 A HN 0.664 nan 8.150 nan 0.000 0.474 179 H N 0.943 119.957 119.070 -0.093 0.000 2.466 179 H HA 0.553 5.109 4.556 0.000 0.000 0.338 179 H C -1.449 173.651 175.328 -0.379 0.000 1.091 179 H CA -0.462 55.555 56.048 -0.051 0.000 1.207 179 H CB 1.668 31.548 29.762 0.197 0.000 1.466 179 H HN 0.580 nan 8.280 nan 0.000 0.493 180 F N 1.074 120.904 119.950 -0.200 0.000 2.458 180 F HA 0.094 4.621 4.527 0.000 0.000 0.336 180 F C 0.419 175.960 175.800 -0.432 0.000 1.114 180 F CA -0.976 56.780 58.000 -0.408 0.000 0.987 180 F CB 1.196 39.677 39.000 -0.865 0.000 1.130 180 F HN 0.532 nan 8.300 nan 0.000 0.458 181 D N 2.568 122.669 120.400 -0.497 0.000 2.342 181 D HA -0.034 4.606 4.640 0.000 0.000 0.260 181 D C 0.686 177.081 176.300 0.158 0.000 1.278 181 D CA 0.389 53.984 54.000 -0.675 0.000 0.910 181 D CB 0.452 40.760 40.800 -0.820 0.000 1.079 181 D HN 0.453 nan 8.370 nan 0.000 0.496 182 D N 2.284 122.810 120.400 0.210 0.000 2.363 182 D HA -0.085 4.555 4.640 0.000 0.000 0.226 182 D C 0.506 176.908 176.300 0.169 0.000 1.020 182 D CA 0.271 54.486 54.000 0.358 0.000 0.892 182 D CB 0.300 41.307 40.800 0.345 0.000 0.900 182 D HN 0.404 nan 8.370 nan 0.000 0.531 183 D N 0.309 120.747 120.400 0.063 0.000 2.363 183 D HA -0.030 4.610 4.640 0.000 0.000 0.226 183 D C 0.349 176.592 176.300 -0.095 0.000 1.020 183 D CA 0.472 54.473 54.000 0.001 0.000 0.892 183 D CB 0.359 41.166 40.800 0.011 0.000 0.900 183 D HN 0.263 nan 8.370 nan 0.000 0.531 184 E N 0.360 120.451 120.200 -0.182 0.000 2.283 184 E HA 0.222 4.572 4.350 0.000 0.000 0.267 184 E C -0.099 176.176 176.600 -0.542 0.000 1.045 184 E CA -0.538 55.577 56.400 -0.476 0.000 0.884 184 E CB 1.008 30.173 29.700 -0.891 0.000 1.106 184 E HN -0.126 nan 8.360 nan 0.000 0.408 185 Q N 1.360 120.830 119.800 -0.550 0.000 2.431 185 Q HA 0.194 4.534 4.340 0.000 0.000 0.249 185 Q C -1.638 174.120 176.000 -0.405 0.000 1.025 185 Q CA -0.270 55.331 55.803 -0.337 0.000 0.835 185 Q CB 0.169 28.789 28.738 -0.197 0.000 1.207 185 Q HN 0.349 nan 8.270 nan 0.000 0.490 186 W N 3.622 124.921 121.300 -0.002 0.000 2.388 186 W HA 0.353 5.013 4.660 0.000 0.000 0.308 186 W C 0.681 177.198 176.519 -0.004 0.000 1.263 186 W CA -0.372 56.978 57.345 0.008 0.000 1.286 186 W CB 0.805 30.275 29.460 0.017 0.000 1.294 186 W HN 0.567 nan 8.180 nan 0.000 0.493 187 T N -0.685 113.993 114.554 0.207 0.000 2.807 187 T HA 0.513 4.863 4.350 0.000 0.000 0.277 187 T C 0.244 175.029 174.700 0.142 0.000 1.006 187 T CA -1.104 61.071 62.100 0.125 0.000 1.006 187 T CB 1.782 70.686 68.868 0.059 0.000 1.274 187 T HN 0.401 nan 8.240 nan 0.000 0.569 188 K N 0.407 120.863 120.400 0.093 0.000 2.514 188 K HA 0.289 4.609 4.320 0.000 0.000 0.207 188 K C -0.715 175.925 176.600 0.067 0.000 1.035 188 K CA -0.481 55.856 56.287 0.084 0.000 1.113 188 K CB 0.329 32.859 32.500 0.051 0.000 0.846 188 K HN 0.489 nan 8.250 nan 0.000 0.491 189 D N 0.126 120.567 120.400 0.068 0.000 2.326 189 D HA 0.006 4.647 4.640 0.000 0.000 0.251 189 D C 1.009 177.343 176.300 0.057 0.000 1.023 189 D CA -0.184 53.845 54.000 0.050 0.000 0.966 189 D CB 1.993 42.812 40.800 0.032 0.000 1.156 189 D HN -0.159 nan 8.370 nan 0.000 0.494 190 T N -0.643 113.937 114.554 0.044 0.000 2.915 190 T HA -0.045 4.306 4.350 0.000 0.000 0.269 190 T C 0.526 175.246 174.700 0.033 0.000 1.071 190 T CA 1.059 63.186 62.100 0.045 0.000 1.132 190 T CB 0.080 68.969 68.868 0.035 0.000 0.878 190 T HN 0.249 nan 8.240 nan 0.000 0.479 191 T N 1.397 115.964 114.554 0.022 0.000 2.792 191 T HA 0.638 4.988 4.350 0.000 0.000 0.280 191 T C 0.006 174.704 174.700 -0.004 0.000 0.990 191 T CA 0.082 62.185 62.100 0.006 0.000 0.960 191 T CB 1.157 70.026 68.868 0.002 0.000 0.939 191 T HN 0.726 nan 8.240 nan 0.000 0.439 192 G N 2.339 111.125 108.800 -0.023 0.000 2.483 192 G HA2 -0.083 3.877 3.960 0.000 0.000 0.521 192 G HA3 -0.083 3.877 3.960 0.000 0.000 0.521 192 G C -0.478 174.385 174.900 -0.062 0.000 1.278 192 G CA -1.002 44.065 45.100 -0.055 0.000 0.965 192 G HN 0.708 nan 8.290 nan 0.000 0.504 193 T N 2.087 116.561 114.554 -0.132 0.000 2.776 193 T HA 0.327 4.677 4.350 0.000 0.000 0.292 193 T C 0.665 175.399 174.700 0.057 0.000 0.921 193 T CA -0.156 61.849 62.100 -0.159 0.000 1.038 193 T CB 0.248 68.796 68.868 -0.533 0.000 0.910 193 T HN 0.622 nan 8.240 nan 0.000 0.536 194 N N 3.438 122.229 118.700 0.151 0.000 2.430 194 N HA 0.062 4.802 4.740 0.000 0.000 0.265 194 N C 0.955 176.685 175.510 0.367 0.000 1.100 194 N CA -0.455 52.736 53.050 0.235 0.000 0.961 194 N CB 1.003 39.589 38.487 0.166 0.000 1.075 194 N HN 0.381 nan 8.380 nan 0.000 0.478 195 L N 6.515 127.969 121.223 0.385 0.000 2.017 195 L HA -0.062 4.278 4.340 0.000 0.000 0.208 195 L C 1.920 178.855 176.870 0.108 0.000 1.073 195 L CA 1.681 56.652 54.840 0.219 0.000 0.745 195 L CB -1.002 41.096 42.059 0.066 0.000 0.894 195 L HN 0.662 nan 8.230 nan 0.000 0.432 196 F N -0.223 119.741 119.950 0.022 0.000 2.065 196 F HA -0.286 4.241 4.527 0.000 0.000 0.298 196 F C 2.176 177.970 175.800 -0.010 0.000 1.112 196 F CA 2.204 60.184 58.000 -0.035 0.000 1.212 196 F CB -0.784 38.167 39.000 -0.082 0.000 0.975 196 F HN 0.175 nan 8.300 nan 0.000 0.476 197 L N 0.092 121.138 121.223 -0.294 0.000 2.046 197 L HA -0.156 4.184 4.340 0.000 0.000 0.208 197 L C 2.274 179.174 176.870 0.050 0.000 1.077 197 L CA 1.744 56.404 54.840 -0.299 0.000 0.747 197 L CB -0.871 41.195 42.059 0.012 0.000 0.896 197 L HN 0.126 nan 8.230 nan 0.000 0.432 198 V N -0.194 119.876 119.914 0.260 0.000 2.307 198 V HA -0.275 3.845 4.120 0.000 0.000 0.245 198 V C 2.765 179.059 176.094 0.333 0.000 1.045 198 V CA 1.582 64.152 62.300 0.451 0.000 1.024 198 V CB -1.425 30.764 31.823 0.611 0.000 0.651 198 V HN 0.589 nan 8.190 nan 0.000 0.449 199 A N 0.263 123.218 122.820 0.224 0.000 1.883 199 A HA -0.190 4.130 4.320 0.000 0.000 0.217 199 A C 2.455 180.078 177.584 0.064 0.000 1.186 199 A CA 2.393 54.546 52.037 0.193 0.000 0.624 199 A CB -0.962 18.042 19.000 0.007 0.000 0.822 199 A HN 0.596 nan 8.150 nan 0.000 0.444 200 A N -1.075 121.668 122.820 -0.128 0.000 1.908 200 A HA -0.223 4.097 4.320 0.000 0.000 0.218 200 A C 2.027 179.729 177.584 0.197 0.000 1.181 200 A CA 2.237 54.242 52.037 -0.055 0.000 0.627 200 A CB -0.896 17.816 19.000 -0.480 0.000 0.818 200 A HN 0.841 nan 8.150 nan 0.000 0.445 201 H N -0.611 118.417 119.070 -0.069 0.000 2.326 201 H HA -0.058 4.498 4.556 0.000 0.000 0.301 201 H C 1.988 177.236 175.328 -0.134 0.000 1.081 201 H CA 1.627 57.545 56.048 -0.216 0.000 1.334 201 H CB 0.078 29.364 29.762 -0.794 0.000 1.385 201 H HN 0.363 nan 8.280 nan 0.000 0.504 202 E N 0.530 120.788 120.200 0.097 0.000 2.110 202 E HA -0.146 4.204 4.350 0.000 0.000 0.193 202 E C 2.432 179.019 176.600 -0.021 0.000 0.988 202 E CA 1.105 57.563 56.400 0.097 0.000 0.804 202 E CB -0.161 29.561 29.700 0.036 0.000 0.745 202 E HN 0.631 nan 8.360 nan 0.000 0.458 203 I N 0.643 121.184 120.570 -0.049 0.000 2.394 203 I HA -0.144 4.026 4.170 0.000 0.000 0.251 203 I C 2.400 178.235 176.117 -0.469 0.000 1.136 203 I CA 0.994 62.190 61.300 -0.173 0.000 1.425 203 I CB -0.402 37.523 38.000 -0.126 0.000 1.079 203 I HN 0.094 nan 8.210 nan 0.000 0.425 204 G N 0.235 108.692 108.800 -0.570 0.000 2.418 204 G HA2 -0.236 3.724 3.960 0.000 0.000 0.217 204 G HA3 -0.236 3.724 3.960 0.000 0.000 0.217 204 G C 1.509 176.102 174.900 -0.511 0.000 1.158 204 G CA 0.658 45.203 45.100 -0.926 0.000 0.771 204 G HN 0.386 nan 8.290 nan 0.000 0.545 205 H N 0.718 119.640 119.070 -0.247 0.000 2.389 205 H HA 0.014 4.570 4.556 0.000 0.000 0.299 205 H C 2.872 178.252 175.328 0.086 0.000 1.081 205 H CA 1.357 57.409 56.048 0.008 0.000 1.345 205 H CB -0.223 29.593 29.762 0.091 0.000 1.393 205 H HN 0.300 nan 8.280 nan 0.000 0.520 206 S N 0.595 116.356 115.700 0.103 0.000 2.447 206 S HA -0.008 4.462 4.470 0.000 0.000 0.233 206 S C 2.281 177.023 174.600 0.235 0.000 1.006 206 S CA 0.348 58.639 58.200 0.151 0.000 0.957 206 S CB -0.021 63.278 63.200 0.164 0.000 0.773 206 S HN 0.285 nan 8.310 nan 0.000 0.507 207 L N 0.060 121.342 121.223 0.098 0.000 2.341 207 L HA 0.185 4.525 4.340 0.000 0.000 0.214 207 L C 1.795 178.771 176.870 0.177 0.000 1.115 207 L CA 0.738 55.682 54.840 0.173 0.000 0.820 207 L CB -0.305 41.715 42.059 -0.064 0.000 0.944 207 L HN 0.530 nan 8.230 nan 0.000 0.452 208 G N -0.178 108.703 108.800 0.135 0.000 2.183 208 G HA2 -0.159 3.801 3.960 0.000 0.000 0.168 208 G HA3 -0.159 3.801 3.960 0.000 0.000 0.168 208 G C 0.007 174.972 174.900 0.108 0.000 1.008 208 G CA -0.633 44.592 45.100 0.207 0.000 0.677 208 G HN 0.085 nan 8.290 nan 0.000 0.498 209 L N 0.614 121.802 121.223 -0.058 0.000 2.334 209 L HA 0.745 5.085 4.340 0.000 0.000 0.277 209 L C 0.727 177.351 176.870 -0.411 0.000 1.075 209 L CA -0.927 53.794 54.840 -0.198 0.000 0.804 209 L CB 1.038 42.967 42.059 -0.216 0.000 1.174 209 L HN 0.124 nan 8.230 nan 0.000 0.438 210 F N 1.086 120.664 119.950 -0.620 0.000 2.590 210 F HA 0.391 4.918 4.527 0.000 0.000 0.379 210 F C 0.469 176.107 175.800 -0.270 0.000 1.154 210 F CA -0.721 56.858 58.000 -0.702 0.000 1.136 210 F CB 0.663 39.127 39.000 -0.892 0.000 1.601 210 F HN 0.340 nan 8.300 nan 0.000 0.504 211 H N -0.033 118.476 119.070 -0.935 0.000 2.652 211 H HA 0.359 4.915 4.556 0.000 0.000 0.349 211 H C -0.432 174.813 175.328 -0.138 0.000 1.099 211 H CA -0.218 55.529 56.048 -0.502 0.000 1.417 211 H CB 1.097 30.524 29.762 -0.558 0.000 1.457 211 H HN 0.380 nan 8.280 nan 0.000 0.568 212 S N 1.244 117.027 115.700 0.139 0.000 2.608 212 S HA 0.485 4.955 4.470 0.000 0.000 0.291 212 S C 0.976 175.721 174.600 0.240 0.000 1.146 212 S CA -0.231 58.075 58.200 0.176 0.000 1.043 212 S CB 1.217 64.543 63.200 0.210 0.000 1.037 212 S HN 0.761 nan 8.310 nan 0.000 0.520 213 A N 3.231 126.171 122.820 0.200 0.000 2.030 213 A HA 0.207 4.527 4.320 0.000 0.000 0.215 213 A C 0.929 178.635 177.584 0.202 0.000 1.164 213 A CA 0.250 52.424 52.037 0.229 0.000 0.697 213 A CB -0.770 18.299 19.000 0.116 0.000 0.827 213 A HN 0.809 nan 8.150 nan 0.000 0.457 214 N N 0.347 119.113 118.700 0.110 0.000 2.440 214 N HA 0.010 4.750 4.740 0.000 0.000 0.265 214 N C 0.834 176.195 175.510 -0.248 0.000 1.239 214 N CA 1.093 54.128 53.050 -0.025 0.000 0.909 214 N CB 0.615 39.108 38.487 0.010 0.000 1.066 214 N HN 0.111 nan 8.380 nan 0.000 0.474 215 T N 1.991 116.248 114.554 -0.495 0.000 2.962 215 T HA -0.100 4.250 4.350 0.000 0.000 0.270 215 T C 1.111 175.468 174.700 -0.573 0.000 1.088 215 T CA 1.296 62.782 62.100 -1.023 0.000 1.127 215 T CB -0.137 68.369 68.868 -0.603 0.000 0.883 215 T HN 0.709 nan 8.240 nan 0.000 0.493 216 E N -0.249 119.794 120.200 -0.261 0.000 2.474 216 E HA 0.336 4.686 4.350 0.000 0.000 0.194 216 E C 0.674 177.256 176.600 -0.030 0.000 1.041 216 E CA -0.161 56.171 56.400 -0.113 0.000 0.874 216 E CB 0.103 29.753 29.700 -0.082 0.000 0.914 216 E HN 0.557 nan 8.360 nan 0.000 0.498 217 A N 0.824 123.645 122.820 0.002 0.000 2.445 217 A HA 0.072 4.392 4.320 0.000 0.000 0.242 217 A C 0.880 178.572 177.584 0.180 0.000 1.075 217 A CA -0.272 51.820 52.037 0.092 0.000 0.777 217 A CB 0.403 19.485 19.000 0.137 0.000 1.013 217 A HN 0.391 nan 8.150 nan 0.000 0.493 218 L N 1.799 123.118 121.223 0.161 0.000 2.141 218 L HA -0.082 4.258 4.340 0.000 0.000 0.209 218 L C 1.781 178.781 176.870 0.216 0.000 1.094 218 L CA 1.846 56.819 54.840 0.221 0.000 0.763 218 L CB -0.340 41.832 42.059 0.190 0.000 0.908 218 L HN 0.684 nan 8.230 nan 0.000 0.437 219 M N -1.407 118.305 119.600 0.187 0.000 2.595 219 M HA 0.033 4.513 4.480 0.000 0.000 0.248 219 M C 0.245 176.727 176.300 0.303 0.000 1.119 219 M CA -0.017 55.368 55.300 0.142 0.000 1.079 219 M CB -1.232 31.365 32.600 -0.004 0.000 1.472 219 M HN 0.189 nan 8.290 nan 0.000 0.501 220 Y N 3.213 123.602 120.300 0.148 0.000 2.578 220 Y HA 0.077 4.627 4.550 0.000 0.000 0.339 220 Y C -1.475 174.450 175.900 0.042 0.000 1.231 220 Y CA -1.351 56.789 58.100 0.066 0.000 1.461 220 Y CB 0.420 38.916 38.460 0.060 0.000 1.323 220 Y HN -0.018 nan 8.280 nan 0.000 0.590 221 P HA -0.151 nan 4.420 nan 0.000 0.219 221 P C 0.554 177.586 177.300 -0.448 0.000 1.146 221 P CA 1.682 64.411 63.100 -0.618 0.000 0.808 221 P CB 0.155 31.394 31.700 -0.768 0.000 0.779 222 L N -1.713 119.212 121.223 -0.496 0.000 2.791 222 L HA 0.134 4.474 4.340 0.000 0.000 0.239 222 L C 1.789 178.404 176.870 -0.425 0.000 1.203 222 L CA -0.392 54.125 54.840 -0.538 0.000 1.002 222 L CB -0.734 41.191 42.059 -0.222 0.000 1.295 222 L HN 0.034 nan 8.230 nan 0.000 0.504 223 Y N -0.324 119.836 120.300 -0.233 0.000 2.193 223 Y HA -0.331 4.219 4.550 0.000 0.000 0.285 223 Y C 2.521 178.375 175.900 -0.077 0.000 1.166 223 Y CA 1.743 59.819 58.100 -0.039 0.000 1.181 223 Y CB -1.391 37.111 38.460 0.071 0.000 0.976 223 Y HN 0.453 nan 8.280 nan 0.000 0.520 224 H N -1.452 116.797 119.070 -1.369 0.000 2.489 224 H HA 0.029 4.585 4.556 0.000 0.000 0.295 224 H C 1.447 176.580 175.328 -0.325 0.000 1.082 224 H CA 1.306 56.841 56.048 -0.855 0.000 1.295 224 H CB -0.782 28.479 29.762 -0.834 0.000 1.380 224 H HN 0.352 nan 8.280 nan 0.000 0.548 225 S N -0.472 115.106 115.700 -0.203 0.000 2.514 225 S HA 0.262 4.732 4.470 0.000 0.000 0.223 225 S C 1.625 176.207 174.600 -0.031 0.000 1.046 225 S CA 0.035 58.203 58.200 -0.054 0.000 0.914 225 S CB 0.392 63.572 63.200 -0.033 0.000 0.807 225 S HN 0.303 nan 8.310 nan 0.000 0.497 226 L N 1.267 122.468 121.223 -0.036 0.000 2.554 226 L HA 0.187 4.527 4.340 0.000 0.000 0.225 226 L C 0.148 177.048 176.870 0.050 0.000 1.104 226 L CA 0.449 55.297 54.840 0.013 0.000 0.866 226 L CB -0.302 41.771 42.059 0.023 0.000 1.047 226 L HN 0.087 nan 8.230 nan 0.000 0.468 227 T N 0.842 115.444 114.554 0.080 0.000 2.737 227 T HA 0.056 4.406 4.350 0.000 0.000 0.296 227 T C -0.141 174.644 174.700 0.142 0.000 0.922 227 T CA -0.163 62.030 62.100 0.156 0.000 1.079 227 T CB 0.937 69.964 68.868 0.265 0.000 0.892 227 T HN -0.025 nan 8.240 nan 0.000 0.514 228 D N 3.867 124.355 120.400 0.146 0.000 2.441 228 D HA 0.157 4.797 4.640 0.000 0.000 0.221 228 D C 1.238 177.646 176.300 0.180 0.000 1.156 228 D CA -0.540 53.535 54.000 0.125 0.000 0.896 228 D CB 0.311 41.163 40.800 0.087 0.000 1.028 228 D HN 0.408 nan 8.370 nan 0.000 0.509 229 L N 2.490 123.816 121.223 0.171 0.000 2.189 229 L HA -0.241 4.099 4.340 0.000 0.000 0.214 229 L C 2.451 179.423 176.870 0.169 0.000 1.097 229 L CA 1.733 56.688 54.840 0.191 0.000 0.764 229 L CB -0.744 41.394 42.059 0.130 0.000 0.900 229 L HN 0.499 nan 8.230 nan 0.000 0.436 230 T N -2.599 112.024 114.554 0.115 0.000 2.788 230 T HA -0.194 4.156 4.350 0.000 0.000 0.268 230 T C 1.901 176.659 174.700 0.096 0.000 1.044 230 T CA 1.460 63.609 62.100 0.082 0.000 1.139 230 T CB -0.504 68.396 68.868 0.053 0.000 0.867 230 T HN 0.439 nan 8.240 nan 0.000 0.454 231 R N 0.143 120.711 120.500 0.113 0.000 2.586 231 R HA 0.517 4.857 4.340 0.000 0.000 0.306 231 R C 0.149 176.514 176.300 0.107 0.000 1.079 231 R CA -0.691 55.460 56.100 0.085 0.000 1.083 231 R CB -1.571 28.760 30.300 0.052 0.000 1.306 231 R HN 0.564 nan 8.270 nan 0.000 0.567 232 F N 2.983 122.962 119.950 0.050 0.000 2.571 232 F HA 0.272 4.799 4.527 0.000 0.000 0.384 232 F C 0.822 176.648 175.800 0.044 0.000 1.058 232 F CA -0.094 57.952 58.000 0.077 0.000 1.200 232 F CB 0.532 39.629 39.000 0.161 0.000 1.077 232 F HN 0.526 nan 8.300 nan 0.000 0.558 233 R N 5.492 125.336 120.500 -1.094 0.000 2.663 233 R HA 0.506 4.846 4.340 0.000 0.000 0.267 233 R C -2.012 173.750 176.300 -0.898 0.000 1.038 233 R CA -1.195 54.385 56.100 -0.866 0.000 0.886 233 R CB 0.903 30.983 30.300 -0.368 0.000 1.249 233 R HN 0.587 nan 8.270 nan 0.000 0.463 234 L N 2.444 123.298 121.223 -0.615 0.000 2.453 234 L HA 0.179 4.519 4.340 0.000 0.000 0.272 234 L C 0.919 177.636 176.870 -0.255 0.000 1.182 234 L CA -0.133 54.457 54.840 -0.417 0.000 0.858 234 L CB 1.205 43.031 42.059 -0.389 0.000 1.120 234 L HN 0.919 nan 8.230 nan 0.000 0.474 235 S N 1.638 117.239 115.700 -0.165 0.000 2.655 235 S HA 0.054 4.524 4.470 0.000 0.000 0.265 235 S C 0.554 175.119 174.600 -0.057 0.000 1.240 235 S CA -0.493 57.652 58.200 -0.092 0.000 0.986 235 S CB 1.370 64.544 63.200 -0.044 0.000 0.985 235 S HN 0.636 nan 8.310 nan 0.000 0.562 236 Q N 0.163 119.945 119.800 -0.029 0.000 2.297 236 Q HA -0.032 4.308 4.340 0.000 0.000 0.204 236 Q C 1.367 177.386 176.000 0.031 0.000 0.962 236 Q CA 1.982 57.782 55.803 -0.006 0.000 0.879 236 Q CB -0.564 28.173 28.738 -0.001 0.000 0.947 236 Q HN 0.910 nan 8.270 nan 0.000 0.462 237 D N -0.429 120.005 120.400 0.056 0.000 2.103 237 D HA -0.144 4.496 4.640 0.000 0.000 0.199 237 D C 1.118 177.492 176.300 0.123 0.000 0.978 237 D CA 1.386 55.465 54.000 0.131 0.000 0.829 237 D CB -0.002 40.877 40.800 0.132 0.000 0.981 237 D HN 0.242 nan 8.370 nan 0.000 0.464 238 D N 0.183 120.633 120.400 0.083 0.000 2.103 238 D HA -0.170 4.470 4.640 0.000 0.000 0.190 238 D C 2.343 178.692 176.300 0.081 0.000 0.997 238 D CA 0.972 55.036 54.000 0.108 0.000 0.833 238 D CB -0.334 40.495 40.800 0.047 0.000 0.961 238 D HN 0.366 nan 8.370 nan 0.000 0.447 239 I N 1.518 122.100 120.570 0.020 0.000 2.163 239 I HA -0.283 3.887 4.170 0.000 0.000 0.243 239 I C 2.053 178.145 176.117 -0.042 0.000 1.085 239 I CA 0.965 62.269 61.300 0.007 0.000 1.347 239 I CB -0.385 37.605 38.000 -0.017 0.000 1.044 239 I HN -0.035 nan 8.210 nan 0.000 0.408 240 N N 1.216 119.879 118.700 -0.061 0.000 2.166 240 N HA -0.118 4.622 4.740 0.000 0.000 0.186 240 N C 1.900 177.090 175.510 -0.533 0.000 1.019 240 N CA 1.598 54.568 53.050 -0.134 0.000 0.856 240 N CB -0.722 37.790 38.487 0.041 0.000 0.993 240 N HN 0.465 nan 8.380 nan 0.000 0.426 241 G N 1.349 109.679 108.800 -0.784 0.000 2.433 241 G HA2 -0.186 3.774 3.960 0.000 0.000 0.216 241 G HA3 -0.186 3.774 3.960 0.000 0.000 0.216 241 G C 1.514 176.067 174.900 -0.577 0.000 1.186 241 G CA 0.276 44.546 45.100 -1.384 0.000 0.779 241 G HN 0.217 nan 8.290 nan 0.000 0.543 242 I N 0.806 121.273 120.570 -0.171 0.000 2.493 242 I HA -0.047 4.123 4.170 0.000 0.000 0.254 242 I C 2.711 178.860 176.117 0.054 0.000 1.160 242 I CA 0.878 62.206 61.300 0.046 0.000 1.445 242 I CB -0.203 37.974 38.000 0.295 0.000 1.086 242 I HN 0.252 nan 8.210 nan 0.000 0.433 243 Q N -0.743 119.039 119.800 -0.031 0.000 2.245 243 Q HA -0.096 4.244 4.340 0.000 0.000 0.201 243 Q C 2.191 178.151 176.000 -0.066 0.000 0.955 243 Q CA 1.419 57.216 55.803 -0.010 0.000 0.870 243 Q CB -0.164 28.567 28.738 -0.012 0.000 0.945 243 Q HN 0.636 nan 8.270 nan 0.000 0.461 244 S N -0.260 115.336 115.700 -0.172 0.000 2.522 244 S HA 0.005 4.475 4.470 0.000 0.000 0.227 244 S C 1.687 176.202 174.600 -0.141 0.000 0.986 244 S CA 0.454 58.574 58.200 -0.134 0.000 0.929 244 S CB 0.008 63.126 63.200 -0.138 0.000 0.769 244 S HN 0.253 nan 8.310 nan 0.000 0.529 245 L N -1.572 119.518 121.223 -0.221 0.000 2.388 245 L HA 0.329 4.670 4.340 0.000 0.000 0.209 245 L C 1.269 177.847 176.870 -0.486 0.000 1.061 245 L CA 0.552 55.132 54.840 -0.434 0.000 0.834 245 L CB 0.044 41.699 42.059 -0.674 0.000 1.029 245 L HN 0.270 nan 8.230 nan 0.000 0.473 246 Y N -0.241 120.057 120.300 -0.003 0.000 2.500 246 Y HA 0.498 5.048 4.550 0.000 0.000 0.246 246 Y C 1.204 177.110 175.900 0.009 0.000 1.146 246 Y CA -0.056 58.052 58.100 0.013 0.000 1.230 246 Y CB 0.263 38.740 38.460 0.028 0.000 1.214 246 Y HN 0.117 nan 8.280 nan 0.000 0.526 247 G N 0.000 108.859 108.800 0.098 0.000 5.446 247 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 247 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 247 G CA 0.000 45.138 45.100 0.064 0.000 0.502 247 G HN 0.000 nan 8.290 nan 0.000 0.925