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 2p4f_1_A DATA FIRST_RESID 94 DATA SEQUENCE KDKPYKTLDD YLKLDKIKDL SKQEVEFLWR AKWSNRDDSL VAVVPYVKTF DATA SEQUENCE QGMYKYAVKN PLFVLPLPRE XXXXXXXXXX XXVPVELQYV QWQFAGPNTV DATA SEQUENCE HCLITSLAEY KLHQDFAKPH TTIQFHLDLA NDKDMVLMNG QVESDSNVSL DATA SEQUENCE QDAQLLLLNV QRFYGAMGSE TSIAKERIQL LEDFNKGSQN FDINKLIQLA DATA SEQUENCE QSMEN 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 94 K HA 0.000 nan 4.320 nan 0.000 0.191 94 K C 0.000 176.568 176.600 -0.053 0.000 0.988 94 K CA 0.000 56.268 56.287 -0.032 0.000 0.838 94 K CB 0.000 32.490 32.500 -0.016 0.000 1.064 95 D N 2.873 123.233 120.400 -0.067 0.000 3.126 95 D HA -0.179 4.465 4.640 0.007 0.000 0.197 95 D C -0.371 175.866 176.300 -0.106 0.000 1.254 95 D CA 1.206 55.157 54.000 -0.081 0.000 0.785 95 D CB 0.130 40.899 40.800 -0.052 0.000 0.861 95 D HN 0.148 nan 8.370 nan 0.000 0.392 96 K N 2.441 122.724 120.400 -0.195 0.000 2.295 96 K HA 0.165 4.489 4.320 0.007 0.000 0.270 96 K C -1.035 175.407 176.600 -0.262 0.000 1.011 96 K CA -1.296 54.799 56.287 -0.320 0.000 0.953 96 K CB 0.094 32.140 32.500 -0.758 0.000 0.956 96 K HN 0.209 nan 8.250 nan 0.000 0.477 97 P HA -0.025 nan 4.420 nan 0.000 0.241 97 P C -0.396 176.957 177.300 0.089 0.000 1.191 97 P CA 0.669 63.776 63.100 0.012 0.000 0.771 97 P CB 0.030 31.794 31.700 0.106 0.000 0.929 98 Y N -1.571 118.787 120.300 0.097 0.000 2.487 98 Y HA 0.616 5.170 4.550 0.007 0.000 0.337 98 Y C 0.140 176.113 175.900 0.121 0.000 1.076 98 Y CA -1.871 56.322 58.100 0.154 0.000 1.115 98 Y CB 1.124 39.736 38.460 0.253 0.000 1.235 98 Y HN -0.406 nan 8.280 nan 0.000 0.468 99 K N 2.188 122.744 120.400 0.259 0.000 2.249 99 K HA 0.324 4.648 4.320 0.007 0.000 0.280 99 K C -0.011 176.738 176.600 0.248 0.000 1.033 99 K CA -0.333 55.993 56.287 0.066 0.000 0.946 99 K CB 1.188 33.634 32.500 -0.089 0.000 1.005 99 K HN 0.965 nan 8.250 nan 0.000 0.469 100 T N -0.837 113.755 114.554 0.064 0.000 2.922 100 T HA 0.159 4.513 4.350 0.007 0.000 0.281 100 T C 1.096 175.773 174.700 -0.038 0.000 1.005 100 T CA -0.918 61.305 62.100 0.204 0.000 0.982 100 T CB 0.697 69.659 68.868 0.157 0.000 1.158 100 T HN 0.380 nan 8.240 nan 0.000 0.566 101 L N 0.704 121.910 121.223 -0.029 0.000 2.079 101 L HA -0.000 4.344 4.340 0.007 0.000 0.210 101 L C 2.096 178.939 176.870 -0.046 0.000 1.081 101 L CA 2.214 56.952 54.840 -0.169 0.000 0.752 101 L CB -1.251 40.713 42.059 -0.158 0.000 0.896 101 L HN 0.936 nan 8.230 nan 0.000 0.433 102 D N -0.885 119.487 120.400 -0.048 0.000 2.218 102 D HA -0.199 4.445 4.640 0.007 0.000 0.204 102 D C 1.561 177.814 176.300 -0.078 0.000 0.976 102 D CA 1.108 55.084 54.000 -0.040 0.000 0.853 102 D CB -0.041 40.738 40.800 -0.034 0.000 0.939 102 D HN 0.453 nan 8.370 nan 0.000 0.481 103 D N -1.124 119.162 120.400 -0.190 0.000 2.312 103 D HA -0.121 4.523 4.640 0.007 0.000 0.211 103 D C 0.968 177.118 176.300 -0.249 0.000 0.964 103 D CA 0.732 54.568 54.000 -0.272 0.000 0.877 103 D CB 0.093 40.637 40.800 -0.427 0.000 0.924 103 D HN 0.447 nan 8.370 nan 0.000 0.515 104 Y N -0.264 120.066 120.300 0.050 0.000 2.539 104 Y HA 0.317 4.871 4.550 0.006 0.000 0.284 104 Y C 0.955 176.872 175.900 0.029 0.000 1.134 104 Y CA 0.046 58.169 58.100 0.038 0.000 1.251 104 Y CB 0.607 39.192 38.460 0.209 0.000 1.260 104 Y HN -0.236 nan 8.280 nan 0.000 0.528 105 L N 1.436 122.794 121.223 0.225 0.000 2.406 105 L HA 0.401 4.745 4.340 0.007 0.000 0.272 105 L C -0.784 176.125 176.870 0.066 0.000 0.980 105 L CA -1.077 53.846 54.840 0.140 0.000 0.831 105 L CB 1.677 43.844 42.059 0.180 0.000 1.253 105 L HN -0.271 nan 8.230 nan 0.000 0.406 106 K N 3.931 124.352 120.400 0.035 0.000 2.412 106 K HA 0.172 4.497 4.320 0.007 0.000 0.284 106 K C 1.009 177.616 176.600 0.011 0.000 1.046 106 K CA 0.007 56.302 56.287 0.013 0.000 0.999 106 K CB 1.208 33.711 32.500 0.005 0.000 0.941 106 K HN 0.612 nan 8.250 nan 0.000 0.474 107 L N 1.742 122.966 121.223 0.002 0.000 2.083 107 L HA -0.241 4.103 4.340 0.007 0.000 0.209 107 L C 1.698 178.567 176.870 -0.001 0.000 1.083 107 L CA 1.354 56.192 54.840 -0.002 0.000 0.752 107 L CB -0.379 41.675 42.059 -0.007 0.000 0.899 107 L HN 0.613 nan 8.230 nan 0.000 0.433 108 D N -0.404 119.995 120.400 -0.002 0.000 2.312 108 D HA -0.148 4.496 4.640 0.007 0.000 0.211 108 D C 1.700 178.001 176.300 0.001 0.000 0.964 108 D CA 0.777 54.776 54.000 -0.002 0.000 0.877 108 D CB -0.163 40.635 40.800 -0.003 0.000 0.924 108 D HN 0.257 nan 8.370 nan 0.000 0.515 109 K N 0.669 121.072 120.400 0.004 0.000 2.211 109 K HA 0.123 4.448 4.320 0.007 0.000 0.201 109 K C 2.190 178.796 176.600 0.011 0.000 1.052 109 K CA 0.438 56.730 56.287 0.008 0.000 0.973 109 K CB 0.280 32.786 32.500 0.011 0.000 0.766 109 K HN 0.422 nan 8.250 nan 0.000 0.466 110 I N -1.011 119.566 120.570 0.012 0.000 3.793 110 I HA 0.059 4.233 4.170 0.007 0.000 0.315 110 I C 0.888 177.006 176.117 0.002 0.000 1.275 110 I CA 0.036 61.344 61.300 0.012 0.000 1.214 110 I CB -0.065 37.945 38.000 0.018 0.000 1.018 110 I HN -0.160 nan 8.210 nan 0.000 0.439 111 K N 1.071 121.471 120.400 -0.001 0.000 2.147 111 K HA -0.063 4.261 4.320 0.007 0.000 0.205 111 K C 1.056 177.652 176.600 -0.006 0.000 1.049 111 K CA 1.387 57.670 56.287 -0.006 0.000 0.936 111 K CB -0.299 32.197 32.500 -0.005 0.000 0.722 111 K HN 0.309 nan 8.250 nan 0.000 0.446 112 D N 0.383 120.781 120.400 -0.002 0.000 2.340 112 D HA 0.109 4.754 4.640 0.007 0.000 0.217 112 D C 0.116 176.414 176.300 -0.003 0.000 1.081 112 D CA 0.053 54.051 54.000 -0.003 0.000 0.842 112 D CB 0.224 41.024 40.800 0.000 0.000 0.934 112 D HN 0.132 nan 8.370 nan 0.000 0.511 113 L N 1.194 122.415 121.223 -0.003 0.000 2.464 113 L HA 0.063 4.407 4.340 0.007 0.000 0.264 113 L C 1.369 178.227 176.870 -0.021 0.000 1.199 113 L CA -0.236 54.600 54.840 -0.006 0.000 0.818 113 L CB 0.681 42.741 42.059 0.001 0.000 1.102 113 L HN -0.037 nan 8.230 nan 0.000 0.473 114 S N 0.977 116.657 115.700 -0.034 0.000 2.624 114 S HA 0.162 4.636 4.470 0.007 0.000 0.263 114 S C 0.823 175.380 174.600 -0.073 0.000 1.287 114 S CA -0.660 57.509 58.200 -0.051 0.000 0.990 114 S CB 1.064 64.227 63.200 -0.062 0.000 0.950 114 S HN 0.578 nan 8.310 nan 0.000 0.561 115 K N 0.372 120.729 120.400 -0.072 0.000 2.063 115 K HA -0.231 4.093 4.320 0.007 0.000 0.208 115 K C 2.399 178.916 176.600 -0.138 0.000 1.048 115 K CA 1.908 58.148 56.287 -0.079 0.000 0.928 115 K CB -0.328 32.139 32.500 -0.054 0.000 0.713 115 K HN 0.783 nan 8.250 nan 0.000 0.442 116 Q N 1.275 120.945 119.800 -0.217 0.000 2.079 116 Q HA -0.181 4.163 4.340 0.007 0.000 0.200 116 Q C 1.674 177.275 176.000 -0.666 0.000 0.974 116 Q CA 1.499 57.026 55.803 -0.460 0.000 0.840 116 Q CB 0.153 28.592 28.738 -0.498 0.000 0.898 116 Q HN 0.321 nan 8.270 nan 0.000 0.430 117 E N -0.508 119.469 120.200 -0.373 0.000 2.077 117 E HA -0.169 4.185 4.350 0.007 0.000 0.193 117 E C 2.055 178.630 176.600 -0.042 0.000 0.989 117 E CA 1.439 57.732 56.400 -0.177 0.000 0.800 117 E CB 0.080 29.753 29.700 -0.045 0.000 0.746 117 E HN 0.201 nan 8.360 nan 0.000 0.452 118 V N 1.402 121.290 119.914 -0.043 0.000 2.343 118 V HA -0.286 3.838 4.120 0.007 0.000 0.247 118 V C 2.369 178.522 176.094 0.099 0.000 1.051 118 V CA 2.140 64.457 62.300 0.028 0.000 1.036 118 V CB -0.483 31.330 31.823 -0.017 0.000 0.654 118 V HN 0.309 nan 8.190 nan 0.000 0.451 119 E N -0.243 119.977 120.200 0.034 0.000 2.085 119 E HA -0.229 4.125 4.350 0.007 0.000 0.194 119 E C 2.158 178.951 176.600 0.322 0.000 0.994 119 E CA 1.523 58.015 56.400 0.152 0.000 0.801 119 E CB -0.131 29.605 29.700 0.062 0.000 0.743 119 E HN 0.498 nan 8.360 nan 0.000 0.453 120 F N 0.907 120.932 119.950 0.124 0.000 2.134 120 F HA -0.143 4.385 4.527 0.003 0.000 0.299 120 F C 2.223 178.088 175.800 0.108 0.000 1.097 120 F CA 0.872 58.932 58.000 0.100 0.000 1.264 120 F CB -0.895 38.145 39.000 0.065 0.000 1.001 120 F HN 0.101 nan 8.300 nan 0.000 0.479 121 L N -1.705 119.713 121.223 0.324 0.000 2.093 121 L HA -0.253 4.092 4.340 0.007 0.000 0.208 121 L C 2.583 179.596 176.870 0.239 0.000 1.085 121 L CA 1.222 56.193 54.840 0.218 0.000 0.755 121 L CB -0.665 41.501 42.059 0.178 0.000 0.904 121 L HN 0.351 nan 8.230 nan 0.000 0.435 122 W N 1.519 122.879 121.300 0.099 0.000 2.381 122 W HA -0.183 4.480 4.660 0.005 0.000 0.301 122 W C 2.508 179.138 176.519 0.185 0.000 1.205 122 W CA 1.163 58.585 57.345 0.128 0.000 1.285 122 W CB -0.039 29.518 29.460 0.161 0.000 1.133 122 W HN 0.089 nan 8.180 nan 0.000 0.521 123 R N 0.190 120.851 120.500 0.269 0.000 2.092 123 R HA -0.115 4.229 4.340 0.007 0.000 0.231 123 R C 2.463 178.777 176.300 0.024 0.000 1.119 123 R CA 1.459 57.634 56.100 0.125 0.000 0.970 123 R CB -0.833 29.576 30.300 0.183 0.000 0.864 123 R HN 0.116 nan 8.270 nan 0.000 0.440 124 A N 1.660 124.493 122.820 0.022 0.000 1.933 124 A HA -0.221 4.103 4.320 0.007 0.000 0.218 124 A C 2.064 179.555 177.584 -0.155 0.000 1.175 124 A CA 1.615 53.624 52.037 -0.047 0.000 0.628 124 A CB -0.289 18.697 19.000 -0.024 0.000 0.814 124 A HN 0.107 nan 8.150 nan 0.000 0.444 125 K N -0.900 119.335 120.400 -0.275 0.000 2.103 125 K HA -0.173 4.151 4.320 0.007 0.000 0.207 125 K C 1.091 177.234 176.600 -0.761 0.000 1.048 125 K CA 1.731 57.661 56.287 -0.595 0.000 0.930 125 K CB -0.469 31.508 32.500 -0.871 0.000 0.716 125 K HN 0.684 nan 8.250 nan 0.000 0.444 126 W N 0.316 121.414 121.300 -0.338 0.000 3.220 126 W HA 0.199 4.864 4.660 0.008 0.000 0.328 126 W C 1.687 178.081 176.519 -0.207 0.000 1.205 126 W CA 0.150 57.296 57.345 -0.332 0.000 1.773 126 W CB 0.152 29.326 29.460 -0.478 0.000 1.086 126 W HN 0.106 nan 8.180 nan 0.000 0.622 127 S N 0.781 116.468 115.700 -0.023 0.000 2.474 127 S HA -0.196 4.278 4.470 0.007 0.000 0.235 127 S C 1.345 175.935 174.600 -0.017 0.000 0.997 127 S CA 1.238 59.429 58.200 -0.015 0.000 0.949 127 S CB -0.632 62.547 63.200 -0.036 0.000 0.766 127 S HN 0.341 nan 8.310 nan 0.000 0.517 128 N N 1.498 120.181 118.700 -0.030 0.000 2.313 128 N HA 0.110 4.854 4.740 0.007 0.000 0.207 128 N C 0.009 175.516 175.510 -0.005 0.000 1.141 128 N CA -0.191 52.844 53.050 -0.025 0.000 0.830 128 N CB -0.198 38.264 38.487 -0.042 0.000 1.008 128 N HN 0.425 nan 8.380 nan 0.000 0.481 129 R N 0.308 120.816 120.500 0.013 0.000 2.732 129 R HA 0.212 4.557 4.340 0.007 0.000 0.278 129 R C -0.416 175.885 176.300 0.003 0.000 0.976 129 R CA -0.538 55.573 56.100 0.019 0.000 0.963 129 R CB 1.126 31.457 30.300 0.051 0.000 1.150 129 R HN 0.150 nan 8.270 nan 0.000 0.478 130 D N -0.723 119.676 120.400 -0.003 0.000 2.501 130 D HA -0.037 4.607 4.640 0.007 0.000 0.224 130 D C 0.146 176.434 176.300 -0.019 0.000 1.202 130 D CA -0.129 53.864 54.000 -0.011 0.000 0.829 130 D CB 0.232 41.026 40.800 -0.010 0.000 1.023 130 D HN 0.519 nan 8.370 nan 0.000 0.499 131 D N -0.819 119.568 120.400 -0.023 0.000 2.479 131 D HA 0.117 4.761 4.640 0.007 0.000 0.218 131 D C -0.294 175.963 176.300 -0.072 0.000 1.177 131 D CA -0.351 53.627 54.000 -0.036 0.000 0.830 131 D CB -0.004 40.781 40.800 -0.024 0.000 1.014 131 D HN -0.132 nan 8.370 nan 0.000 0.503 132 S N 0.160 115.808 115.700 -0.086 0.000 2.501 132 S HA 0.549 5.023 4.470 0.007 0.000 0.301 132 S C -0.214 174.287 174.600 -0.166 0.000 1.096 132 S CA -0.743 57.356 58.200 -0.168 0.000 1.063 132 S CB 1.566 64.665 63.200 -0.167 0.000 1.042 132 S HN 0.176 nan 8.310 nan 0.000 0.494 133 L N 3.224 124.309 121.223 -0.230 0.000 2.296 133 L HA 0.681 5.026 4.340 0.007 0.000 0.286 133 L C -0.992 175.723 176.870 -0.259 0.000 1.023 133 L CA -0.712 54.014 54.840 -0.189 0.000 0.812 133 L CB 1.373 43.334 42.059 -0.164 0.000 1.223 133 L HN 0.305 nan 8.230 nan 0.000 0.421 134 V N 2.236 122.059 119.914 -0.152 0.000 2.760 134 V HA 0.891 5.016 4.120 0.007 0.000 0.309 134 V C -0.313 175.817 176.094 0.060 0.000 1.077 134 V CA -0.471 61.764 62.300 -0.109 0.000 0.910 134 V CB 1.828 33.574 31.823 -0.128 0.000 1.008 134 V HN 0.913 nan 8.190 nan 0.000 0.424 135 A N 3.482 126.410 122.820 0.180 0.000 2.609 135 A HA 0.940 5.264 4.320 0.007 0.000 0.291 135 A C -1.681 176.049 177.584 0.243 0.000 1.096 135 A CA -0.607 51.546 52.037 0.193 0.000 0.684 135 A CB 2.198 21.288 19.000 0.150 0.000 1.282 135 A HN 0.748 nan 8.150 nan 0.000 0.412 136 V N 0.926 120.951 119.914 0.185 0.000 2.444 136 V HA 0.573 4.697 4.120 0.007 0.000 0.294 136 V C -0.709 175.458 176.094 0.120 0.000 1.022 136 V CA -0.506 61.864 62.300 0.117 0.000 0.850 136 V CB 1.483 33.366 31.823 0.100 0.000 0.992 136 V HN 0.727 nan 8.190 nan 0.000 0.426 137 V N 7.093 127.080 119.914 0.121 0.000 2.448 137 V HA 0.482 4.606 4.120 0.007 0.000 0.295 137 V C -2.290 173.890 176.094 0.143 0.000 1.025 137 V CA -2.022 60.374 62.300 0.160 0.000 0.859 137 V CB 2.289 34.259 31.823 0.246 0.000 0.988 137 V HN 0.706 nan 8.190 nan 0.000 0.431 138 P HA 0.085 nan 4.420 nan 0.000 0.271 138 P C -0.120 177.298 177.300 0.196 0.000 1.216 138 P CA 0.051 63.234 63.100 0.139 0.000 0.776 138 P CB 1.034 32.795 31.700 0.102 0.000 0.881 139 Y N 3.577 123.936 120.300 0.098 0.000 2.114 139 Y HA -0.180 4.374 4.550 0.007 0.000 0.284 139 Y C 2.151 178.136 175.900 0.141 0.000 1.119 139 Y CA 1.740 59.930 58.100 0.149 0.000 1.108 139 Y CB -0.870 37.655 38.460 0.109 0.000 0.995 139 Y HN 0.030 nan 8.280 nan 0.000 0.491 140 V N 1.146 121.110 119.914 0.084 0.000 2.358 140 V HA -0.276 3.848 4.120 0.007 0.000 0.246 140 V C 2.401 178.455 176.094 -0.068 0.000 1.047 140 V CA 2.335 64.612 62.300 -0.038 0.000 1.035 140 V CB -0.666 31.207 31.823 0.084 0.000 0.658 140 V HN 0.370 nan 8.190 nan 0.000 0.452 141 K N -0.956 119.444 120.400 0.001 0.000 2.097 141 K HA -0.146 4.179 4.320 0.007 0.000 0.205 141 K C 1.798 178.392 176.600 -0.009 0.000 1.050 141 K CA 1.999 58.289 56.287 0.004 0.000 0.938 141 K CB 0.052 32.572 32.500 0.033 0.000 0.718 141 K HN 0.529 nan 8.250 nan 0.000 0.442 142 T N -1.105 113.450 114.554 0.002 0.000 3.232 142 T HA 0.065 4.419 4.350 0.007 0.000 0.259 142 T C 0.999 175.691 174.700 -0.013 0.000 0.987 142 T CA -0.172 61.939 62.100 0.019 0.000 1.096 142 T CB -0.377 68.543 68.868 0.087 0.000 1.131 142 T HN 0.133 nan 8.240 nan 0.000 0.445 143 F N 2.322 122.195 119.950 -0.128 0.000 2.206 143 F HA 0.070 4.602 4.527 0.008 0.000 0.298 143 F C 2.553 178.195 175.800 -0.263 0.000 1.090 143 F CA 1.322 59.221 58.000 -0.167 0.000 1.323 143 F CB -0.092 38.870 39.000 -0.064 0.000 1.028 143 F HN 0.107 nan 8.300 nan 0.000 0.492 144 Q N -0.056 119.454 119.800 -0.484 0.000 2.096 144 Q HA -0.166 4.179 4.340 0.007 0.000 0.204 144 Q C 2.384 178.193 176.000 -0.318 0.000 0.982 144 Q CA 1.938 57.417 55.803 -0.540 0.000 0.850 144 Q CB -0.738 27.578 28.738 -0.702 0.000 0.901 144 Q HN 0.498 nan 8.270 nan 0.000 0.422 145 G N 0.726 109.376 108.800 -0.249 0.000 2.408 145 G HA2 -0.269 3.695 3.960 0.007 0.000 0.217 145 G HA3 -0.269 3.695 3.960 0.007 0.000 0.217 145 G C 1.373 176.212 174.900 -0.103 0.000 1.150 145 G CA 0.734 45.751 45.100 -0.138 0.000 0.776 145 G HN 0.426 nan 8.290 nan 0.000 0.542 146 M N -0.933 118.517 119.600 -0.250 0.000 2.117 146 M HA -0.051 4.433 4.480 0.007 0.000 0.262 146 M C 2.343 178.340 176.300 -0.505 0.000 1.065 146 M CA 1.298 56.401 55.300 -0.327 0.000 1.114 146 M CB -0.231 32.077 32.600 -0.488 0.000 1.361 146 M HN 0.225 nan 8.290 nan 0.000 0.408 147 Y N 1.411 121.181 120.300 -0.884 0.000 2.165 147 Y HA -0.244 4.311 4.550 0.007 0.000 0.286 147 Y C 1.945 177.611 175.900 -0.390 0.000 1.155 147 Y CA 1.645 59.336 58.100 -0.682 0.000 1.164 147 Y CB -0.512 37.661 38.460 -0.478 0.000 0.978 147 Y HN 0.191 nan 8.280 nan 0.000 0.513 148 K N -0.720 119.510 120.400 -0.284 0.000 2.057 148 K HA -0.155 4.169 4.320 0.007 0.000 0.206 148 K C 1.996 178.399 176.600 -0.329 0.000 1.050 148 K CA 1.632 57.690 56.287 -0.382 0.000 0.935 148 K CB -1.093 31.166 32.500 -0.402 0.000 0.715 148 K HN 0.349 nan 8.250 nan 0.000 0.439 149 Y N 0.349 120.537 120.300 -0.187 0.000 2.293 149 Y HA -0.075 4.479 4.550 0.007 0.000 0.291 149 Y C 2.180 178.062 175.900 -0.030 0.000 1.137 149 Y CA 1.075 59.111 58.100 -0.106 0.000 1.202 149 Y CB -0.460 37.956 38.460 -0.074 0.000 0.990 149 Y HN 0.042 nan 8.280 nan 0.000 0.537 150 A N -0.638 122.165 122.820 -0.029 0.000 1.898 150 A HA -0.119 4.205 4.320 0.007 0.000 0.216 150 A C 2.374 180.023 177.584 0.107 0.000 1.181 150 A CA 1.738 53.618 52.037 -0.261 0.000 0.620 150 A CB -1.118 17.158 19.000 -1.207 0.000 0.819 150 A HN 0.225 nan 8.150 nan 0.000 0.442 151 V N 0.153 120.029 119.914 -0.064 0.000 2.343 151 V HA -0.257 3.867 4.120 0.007 0.000 0.247 151 V C 2.386 178.417 176.094 -0.104 0.000 1.051 151 V CA 2.379 64.499 62.300 -0.299 0.000 1.036 151 V CB -0.577 30.905 31.823 -0.567 0.000 0.654 151 V HN 0.543 nan 8.190 nan 0.000 0.451 152 K N -0.007 120.345 120.400 -0.080 0.000 2.296 152 K HA 0.049 4.373 4.320 0.007 0.000 0.200 152 K C 0.395 177.032 176.600 0.063 0.000 1.048 152 K CA 0.616 56.881 56.287 -0.037 0.000 0.966 152 K CB 0.067 32.517 32.500 -0.084 0.000 0.754 152 K HN 0.442 nan 8.250 nan 0.000 0.466 153 N N 0.924 119.714 118.700 0.151 0.000 2.703 153 N HA 0.096 4.840 4.740 0.007 0.000 0.283 153 N C -2.462 173.294 175.510 0.410 0.000 1.851 153 N CA -0.748 52.433 53.050 0.219 0.000 0.826 153 N CB 1.442 39.993 38.487 0.107 0.000 1.239 153 N HN 0.030 nan 8.380 nan 0.000 0.495 154 P HA 0.023 nan 4.420 nan 0.000 0.245 154 P C 0.170 177.782 177.300 0.520 0.000 1.212 154 P CA 0.254 63.663 63.100 0.514 0.000 0.774 154 P CB 0.759 32.727 31.700 0.446 0.000 0.999 155 L N -0.469 121.048 121.223 0.490 0.000 2.381 155 L HA 0.726 5.070 4.340 0.007 0.000 0.268 155 L C -1.062 176.146 176.870 0.565 0.000 0.997 155 L CA -1.047 54.071 54.840 0.463 0.000 0.818 155 L CB 1.860 44.161 42.059 0.403 0.000 1.310 155 L HN -0.253 nan 8.230 nan 0.000 0.416 156 F N 3.216 123.230 119.950 0.106 0.000 2.745 156 F HA 0.777 5.308 4.527 0.007 0.000 0.316 156 F C -1.411 174.145 175.800 -0.407 0.000 1.155 156 F CA -0.798 56.980 58.000 -0.370 0.000 0.937 156 F CB 1.840 40.780 39.000 -0.100 0.000 1.361 156 F HN 0.190 nan 8.300 nan 0.000 0.472 157 V N 3.786 122.951 119.914 -1.249 0.000 2.656 157 V HA 0.635 4.759 4.120 0.007 0.000 0.307 157 V C -0.882 174.683 176.094 -0.882 0.000 1.051 157 V CA -0.713 61.084 62.300 -0.838 0.000 0.893 157 V CB 1.934 33.308 31.823 -0.748 0.000 0.999 157 V HN 0.594 nan 8.190 nan 0.000 0.426 158 L N 5.723 126.668 121.223 -0.463 0.000 2.388 158 L HA 0.626 4.970 4.340 0.007 0.000 0.264 158 L C -2.635 174.109 176.870 -0.211 0.000 0.998 158 L CA -1.798 52.837 54.840 -0.342 0.000 0.817 158 L CB 3.466 45.432 42.059 -0.155 0.000 1.338 158 L HN 0.425 nan 8.230 nan 0.000 0.414 159 P HA 0.200 nan 4.420 nan 0.000 0.284 159 P C -1.190 176.077 177.300 -0.055 0.000 1.253 159 P CA -0.530 62.510 63.100 -0.100 0.000 0.800 159 P CB 1.852 33.506 31.700 -0.077 0.000 0.961 160 L N 5.895 127.087 121.223 -0.052 0.000 2.276 160 L HA 0.513 4.857 4.340 0.007 0.000 0.286 160 L C -2.596 174.251 176.870 -0.038 0.000 1.024 160 L CA -2.783 52.034 54.840 -0.038 0.000 0.826 160 L CB 0.800 42.830 42.059 -0.048 0.000 1.211 160 L HN 0.172 nan 8.230 nan 0.000 0.422 161 P HA 0.278 nan 4.420 nan 0.000 0.271 161 P C -0.370 176.913 177.300 -0.029 0.000 1.216 161 P CA -0.178 62.907 63.100 -0.024 0.000 0.776 161 P CB 0.635 32.328 31.700 -0.012 0.000 0.881 162 R N 0.545 121.027 120.500 -0.030 0.000 2.535 162 R HA 0.428 4.772 4.340 0.007 0.000 0.323 162 R C 0.711 176.995 176.300 -0.026 0.000 0.979 162 R CA 0.062 56.142 56.100 -0.033 0.000 1.120 162 R CB 0.104 30.381 30.300 -0.038 0.000 1.306 162 R HN 0.683 nan 8.270 nan 0.000 0.540 177 P HA 0.540 nan 4.420 nan 0.000 0.278 177 P C -0.484 176.797 177.300 -0.032 0.000 1.270 177 P CA 0.728 63.811 63.100 -0.027 0.000 0.800 177 P CB 0.913 32.595 31.700 -0.030 0.000 1.142 178 V N -4.342 115.550 119.914 -0.037 0.000 2.962 178 V HA 0.564 4.688 4.120 0.007 0.000 0.313 178 V C -0.649 175.413 176.094 -0.053 0.000 1.099 178 V CA -0.911 61.363 62.300 -0.044 0.000 0.971 178 V CB 2.084 33.879 31.823 -0.047 0.000 1.028 178 V HN 0.472 nan 8.190 nan 0.000 0.430 179 E N 3.568 123.733 120.200 -0.059 0.000 2.145 179 E HA 0.550 4.904 4.350 0.007 0.000 0.270 179 E C -1.039 175.512 176.600 -0.082 0.000 0.906 179 E CA -0.639 55.721 56.400 -0.067 0.000 0.761 179 E CB 2.258 31.920 29.700 -0.064 0.000 1.116 179 E HN 0.641 nan 8.360 nan 0.000 0.408 180 L N 3.092 124.252 121.223 -0.106 0.000 2.397 180 L HA 0.146 4.491 4.340 0.007 0.000 0.271 180 L C 0.282 177.052 176.870 -0.166 0.000 1.148 180 L CA -0.305 54.439 54.840 -0.159 0.000 0.825 180 L CB 0.295 42.231 42.059 -0.205 0.000 1.117 180 L HN 0.347 nan 8.230 nan 0.000 0.456 181 Q N 1.975 121.663 119.800 -0.186 0.000 2.353 181 Q HA 0.401 4.745 4.340 0.007 0.000 0.268 181 Q C -1.183 174.680 176.000 -0.228 0.000 1.045 181 Q CA -0.775 54.948 55.803 -0.134 0.000 0.811 181 Q CB 2.172 30.903 28.738 -0.013 0.000 1.305 181 Q HN 0.298 nan 8.270 nan 0.000 0.447 182 Y N 0.286 120.480 120.300 -0.176 0.000 2.309 182 Y HA 0.259 4.813 4.550 0.007 0.000 0.327 182 Y C 0.365 176.160 175.900 -0.175 0.000 1.172 182 Y CA -0.414 57.566 58.100 -0.200 0.000 1.280 182 Y CB 1.059 39.364 38.460 -0.258 0.000 1.234 182 Y HN 0.223 nan 8.280 nan 0.000 0.512 183 V N 4.282 124.246 119.914 0.082 0.000 2.384 183 V HA 0.380 4.505 4.120 0.007 0.000 0.287 183 V C -0.567 175.525 176.094 -0.003 0.000 1.020 183 V CA -0.912 61.382 62.300 -0.011 0.000 0.850 183 V CB 1.435 33.300 31.823 0.071 0.000 0.987 183 V HN 0.703 nan 8.190 nan 0.000 0.436 184 Q N 3.481 123.196 119.800 -0.143 0.000 2.304 184 Q HA 0.417 4.761 4.340 0.007 0.000 0.270 184 Q C -1.885 173.991 176.000 -0.207 0.000 1.035 184 Q CA -0.624 55.136 55.803 -0.071 0.000 0.781 184 Q CB 1.890 30.584 28.738 -0.074 0.000 1.261 184 Q HN 0.726 nan 8.270 nan 0.000 0.444 185 W N 2.877 124.135 121.300 -0.070 0.000 2.351 185 W HA 0.364 5.028 4.660 0.006 0.000 0.311 185 W C -0.095 176.215 176.519 -0.348 0.000 1.168 185 W CA -0.266 56.935 57.345 -0.239 0.000 1.200 185 W CB 1.242 30.565 29.460 -0.228 0.000 1.221 185 W HN 0.362 nan 8.180 nan 0.000 0.519 186 Q N 2.965 122.597 119.800 -0.280 0.000 2.321 186 Q HA 0.344 4.688 4.340 0.007 0.000 0.270 186 Q C -1.348 174.298 176.000 -0.590 0.000 1.032 186 Q CA -1.060 54.570 55.803 -0.288 0.000 0.784 186 Q CB 2.021 30.697 28.738 -0.103 0.000 1.264 186 Q HN 0.326 nan 8.270 nan 0.000 0.448 187 F N 1.117 121.074 119.950 0.013 0.000 2.334 187 F HA 0.307 4.838 4.527 0.007 0.000 0.365 187 F C 0.938 176.631 175.800 -0.179 0.000 1.124 187 F CA -0.334 57.648 58.000 -0.029 0.000 1.166 187 F CB 0.903 39.946 39.000 0.072 0.000 1.355 187 F HN 0.732 nan 8.300 nan 0.000 0.532 188 A N 2.532 125.119 122.820 -0.388 0.000 1.898 188 A HA 0.526 4.850 4.320 0.007 0.000 0.214 188 A C 1.268 178.582 177.584 -0.450 0.000 1.183 188 A CA 1.106 52.724 52.037 -0.698 0.000 0.622 188 A CB -0.419 17.662 19.000 -1.531 0.000 0.824 188 A HN 0.775 nan 8.150 nan 0.000 0.444 189 G N -2.865 105.794 108.800 -0.235 0.000 2.606 189 G HA2 0.454 4.418 3.960 0.007 0.000 0.300 189 G HA3 0.454 4.418 3.960 0.007 0.000 0.300 189 G C -2.545 172.422 174.900 0.111 0.000 1.360 189 G CA 0.035 45.165 45.100 0.051 0.000 0.783 189 G HN -0.144 nan 8.290 nan 0.000 0.484 190 P HA -0.018 nan 4.420 nan 0.000 0.222 190 P C 0.616 178.002 177.300 0.142 0.000 1.147 190 P CA 0.898 64.086 63.100 0.146 0.000 0.790 190 P CB 0.330 32.096 31.700 0.111 0.000 0.780 191 N N -1.000 117.775 118.700 0.125 0.000 2.204 191 N HA 0.082 4.826 4.740 0.007 0.000 0.219 191 N C -0.416 175.151 175.510 0.095 0.000 1.151 191 N CA 0.389 53.499 53.050 0.100 0.000 0.867 191 N CB 0.881 39.431 38.487 0.105 0.000 1.043 191 N HN 0.077 nan 8.380 nan 0.000 0.516 192 T N 0.423 115.012 114.554 0.059 0.000 3.031 192 T HA 0.384 4.738 4.350 0.007 0.000 0.305 192 T C -0.468 174.142 174.700 -0.150 0.000 0.985 192 T CA -0.406 61.684 62.100 -0.016 0.000 1.008 192 T CB 2.454 71.354 68.868 0.053 0.000 1.005 192 T HN -0.320 nan 8.240 nan 0.000 0.444 193 V N 3.774 123.652 119.914 -0.060 0.000 2.540 193 V HA 0.489 4.613 4.120 0.007 0.000 0.302 193 V C -0.559 175.645 176.094 0.184 0.000 1.035 193 V CA -0.870 61.421 62.300 -0.016 0.000 0.873 193 V CB 1.661 33.565 31.823 0.135 0.000 0.992 193 V HN 0.920 nan 8.190 nan 0.000 0.428 194 H N 1.988 121.019 119.070 -0.065 0.000 2.529 194 H HA 0.587 5.147 4.556 0.007 0.000 0.348 194 H C -0.868 174.342 175.328 -0.197 0.000 1.152 194 H CA -0.682 55.309 56.048 -0.094 0.000 1.202 194 H CB 2.088 31.759 29.762 -0.152 0.000 1.562 194 H HN 0.709 nan 8.280 nan 0.000 0.515 195 C N 5.273 124.448 119.300 -0.209 0.000 2.340 195 C HA 0.510 4.974 4.460 0.007 0.000 0.323 195 C C -0.916 173.832 174.990 -0.403 0.000 1.260 195 C CA -0.566 58.070 59.018 -0.638 0.000 1.464 195 C CB -1.136 25.997 27.740 -1.012 0.000 2.156 195 C HN 0.627 nan 8.230 nan 0.000 0.476 196 L N 7.267 128.278 121.223 -0.352 0.000 2.322 196 L HA 0.652 4.996 4.340 0.007 0.000 0.281 196 L C -0.434 176.274 176.870 -0.270 0.000 1.014 196 L CA -0.526 54.158 54.840 -0.259 0.000 0.815 196 L CB 1.484 43.434 42.059 -0.181 0.000 1.247 196 L HN 0.541 nan 8.230 nan 0.000 0.421 197 I N 2.118 122.504 120.570 -0.308 0.000 2.436 197 I HA 0.485 4.659 4.170 0.007 0.000 0.289 197 I C -0.505 175.235 176.117 -0.628 0.000 1.010 197 I CA -0.244 60.844 61.300 -0.354 0.000 1.098 197 I CB 2.186 40.040 38.000 -0.244 0.000 1.266 197 I HN 0.537 nan 8.210 nan 0.000 0.434 198 T N 3.119 117.453 114.554 -0.366 0.000 2.886 198 T HA 0.207 4.561 4.350 0.007 0.000 0.292 198 T C -0.311 174.375 174.700 -0.023 0.000 1.012 198 T CA -0.556 61.405 62.100 -0.232 0.000 0.982 198 T CB 1.924 70.731 68.868 -0.102 0.000 1.018 198 T HN 0.544 nan 8.240 nan 0.000 0.451 199 S N 2.025 117.810 115.700 0.141 0.000 2.510 199 S HA 0.196 4.671 4.470 0.007 0.000 0.279 199 S C 1.288 175.936 174.600 0.080 0.000 1.284 199 S CA -0.655 57.622 58.200 0.128 0.000 1.059 199 S CB 0.062 63.349 63.200 0.145 0.000 0.901 199 S HN 0.695 nan 8.310 nan 0.000 0.491 200 L N 5.769 126.968 121.223 -0.039 0.000 2.109 200 L HA 0.085 4.429 4.340 0.007 0.000 0.207 200 L C 2.418 179.392 176.870 0.173 0.000 1.086 200 L CA 1.761 56.560 54.840 -0.067 0.000 0.760 200 L CB -0.645 41.182 42.059 -0.386 0.000 0.910 200 L HN 0.851 nan 8.230 nan 0.000 0.437 201 A N -0.543 122.318 122.820 0.067 0.000 1.969 201 A HA -0.170 4.155 4.320 0.007 0.000 0.218 201 A C 1.829 179.463 177.584 0.083 0.000 1.169 201 A CA 1.756 53.829 52.037 0.060 0.000 0.635 201 A CB -0.281 18.710 19.000 -0.014 0.000 0.810 201 A HN 0.560 nan 8.150 nan 0.000 0.445 202 E N -1.734 118.523 120.200 0.094 0.000 2.498 202 E HA 0.109 4.463 4.350 0.007 0.000 0.203 202 E C 1.104 177.836 176.600 0.220 0.000 1.013 202 E CA 0.152 56.576 56.400 0.040 0.000 0.927 202 E CB -0.086 29.454 29.700 -0.267 0.000 1.012 202 E HN 0.918 nan 8.360 nan 0.000 0.482 203 Y N 0.206 120.588 120.300 0.138 0.000 2.571 203 Y HA 0.128 4.682 4.550 0.007 0.000 0.294 203 Y C 1.155 177.153 175.900 0.163 0.000 1.141 203 Y CA 0.563 58.772 58.100 0.181 0.000 1.308 203 Y CB 0.170 38.732 38.460 0.170 0.000 1.002 203 Y HN -0.195 nan 8.280 nan 0.000 0.551 204 K N 0.116 120.311 120.400 -0.343 0.000 2.399 204 K HA 0.141 4.465 4.320 0.007 0.000 0.204 204 K C 0.930 177.498 176.600 -0.054 0.000 1.023 204 K CA -0.048 56.058 56.287 -0.301 0.000 1.127 204 K CB 0.420 32.648 32.500 -0.452 0.000 0.856 204 K HN 0.274 nan 8.250 nan 0.000 0.514 205 L N 0.189 121.470 121.223 0.098 0.000 2.202 205 L HA 0.123 4.467 4.340 0.007 0.000 0.205 205 L C 0.294 177.322 176.870 0.264 0.000 1.083 205 L CA 1.539 56.492 54.840 0.188 0.000 0.790 205 L CB 0.120 42.345 42.059 0.278 0.000 0.942 205 L HN 0.191 nan 8.230 nan 0.000 0.452 206 H N -1.390 117.769 119.070 0.149 0.000 3.068 206 H HA 0.106 4.667 4.556 0.007 0.000 0.342 206 H C -0.001 175.299 175.328 -0.046 0.000 1.284 206 H CA -0.002 56.051 56.048 0.009 0.000 1.181 206 H CB 1.169 30.875 29.762 -0.094 0.000 1.898 206 H HN 0.116 nan 8.280 nan 0.000 0.540 207 Q N 1.510 121.049 119.800 -0.435 0.000 2.234 207 Q HA -0.130 4.214 4.340 0.007 0.000 0.206 207 Q C 0.108 176.105 176.000 -0.006 0.000 0.980 207 Q CA 1.751 57.454 55.803 -0.167 0.000 0.869 207 Q CB -0.028 28.578 28.738 -0.221 0.000 0.912 207 Q HN 0.487 nan 8.270 nan 0.000 0.436 208 D N 0.178 120.657 120.400 0.131 0.000 2.219 208 D HA -0.056 4.588 4.640 0.007 0.000 0.205 208 D C 1.210 177.441 176.300 -0.116 0.000 0.970 208 D CA 0.793 54.727 54.000 -0.111 0.000 0.851 208 D CB -0.177 40.392 40.800 -0.385 0.000 0.943 208 D HN 0.302 nan 8.370 nan 0.000 0.488 209 F N 0.386 120.446 119.950 0.185 0.000 2.698 209 F HA 0.335 4.866 4.527 0.007 0.000 0.295 209 F C 2.218 178.118 175.800 0.166 0.000 1.124 209 F CA -0.415 57.676 58.000 0.150 0.000 1.426 209 F CB -0.645 38.440 39.000 0.141 0.000 1.120 209 F HN -0.117 nan 8.300 nan 0.000 0.583 210 A N 0.011 122.996 122.820 0.276 0.000 2.014 210 A HA -0.101 4.223 4.320 0.007 0.000 0.218 210 A C 1.435 179.126 177.584 0.178 0.000 1.163 210 A CA 0.252 52.431 52.037 0.237 0.000 0.652 210 A CB -0.512 18.568 19.000 0.133 0.000 0.808 210 A HN 0.209 nan 8.150 nan 0.000 0.449 211 K N 1.238 121.714 120.400 0.128 0.000 2.401 211 K HA 0.193 4.517 4.320 0.007 0.000 0.278 211 K C -2.609 174.028 176.600 0.061 0.000 1.018 211 K CA -1.686 54.648 56.287 0.077 0.000 0.981 211 K CB 0.351 32.888 32.500 0.061 0.000 0.933 211 K HN 0.037 nan 8.250 nan 0.000 0.477 212 P HA -0.014 nan 4.420 nan 0.000 0.266 212 P C -0.639 176.609 177.300 -0.086 0.000 1.195 212 P CA 0.114 63.139 63.100 -0.126 0.000 0.768 212 P CB 0.424 32.023 31.700 -0.169 0.000 0.838 213 H N -0.920 118.160 119.070 0.016 0.000 2.502 213 H HA 0.128 4.688 4.556 0.007 0.000 0.283 213 H C -0.119 175.191 175.328 -0.030 0.000 1.015 213 H CA 0.519 56.571 56.048 0.007 0.000 1.298 213 H CB -0.492 29.279 29.762 0.015 0.000 1.411 213 H HN 0.168 nan 8.280 nan 0.000 0.556 214 T N 0.933 115.430 114.554 -0.095 0.000 2.879 214 T HA 0.444 4.798 4.350 0.007 0.000 0.290 214 T C -0.804 173.798 174.700 -0.163 0.000 0.993 214 T CA -0.771 61.302 62.100 -0.045 0.000 0.975 214 T CB 2.052 70.948 68.868 0.047 0.000 0.981 214 T HN 0.238 nan 8.240 nan 0.000 0.439 215 T N 3.812 118.267 114.554 -0.165 0.000 2.824 215 T HA 0.655 5.010 4.350 0.007 0.000 0.282 215 T C -0.420 174.120 174.700 -0.266 0.000 0.993 215 T CA -0.487 61.481 62.100 -0.220 0.000 0.967 215 T CB 0.653 69.397 68.868 -0.207 0.000 0.960 215 T HN 0.427 nan 8.240 nan 0.000 0.441 216 I N 2.867 123.256 120.570 -0.302 0.000 2.465 216 I HA 0.398 4.572 4.170 0.007 0.000 0.291 216 I C -0.092 175.797 176.117 -0.379 0.000 1.014 216 I CA -0.883 60.192 61.300 -0.375 0.000 1.093 216 I CB 2.069 39.842 38.000 -0.378 0.000 1.267 216 I HN 0.371 nan 8.210 nan 0.000 0.431 217 Q N 5.061 124.602 119.800 -0.432 0.000 2.312 217 Q HA 0.559 4.904 4.340 0.007 0.000 0.263 217 Q C -1.571 174.080 176.000 -0.581 0.000 0.995 217 Q CA -0.646 54.963 55.803 -0.323 0.000 0.853 217 Q CB 2.665 31.278 28.738 -0.209 0.000 1.300 217 Q HN 0.419 nan 8.270 nan 0.000 0.448 218 F N 1.762 121.558 119.950 -0.256 0.000 2.426 218 F HA 0.306 4.837 4.527 0.007 0.000 0.348 218 F C 0.170 175.673 175.800 -0.495 0.000 1.124 218 F CA -0.748 57.044 58.000 -0.348 0.000 1.008 218 F CB 1.160 39.962 39.000 -0.329 0.000 1.139 218 F HN 0.392 nan 8.300 nan 0.000 0.452 219 H N 5.553 124.612 119.070 -0.020 0.000 2.519 219 H HA 0.348 4.909 4.556 0.008 0.000 0.316 219 H C 0.438 175.683 175.328 -0.138 0.000 1.065 219 H CA -0.282 55.739 56.048 -0.045 0.000 1.264 219 H CB 1.991 31.711 29.762 -0.070 0.000 1.413 219 H HN 0.685 nan 8.280 nan 0.000 0.465 220 L N 1.789 123.000 121.223 -0.020 0.000 2.728 220 L HA 0.075 4.419 4.340 0.007 0.000 0.238 220 L C 0.705 177.525 176.870 -0.084 0.000 1.143 220 L CA 0.044 54.821 54.840 -0.104 0.000 0.937 220 L CB 0.106 42.104 42.059 -0.102 0.000 1.225 220 L HN 0.426 nan 8.230 nan 0.000 0.507 221 D N 1.196 121.581 120.400 -0.025 0.000 2.182 221 D HA -0.159 4.485 4.640 0.007 0.000 0.201 221 D C 1.787 178.051 176.300 -0.060 0.000 0.986 221 D CA 1.286 55.271 54.000 -0.025 0.000 0.847 221 D CB 0.064 40.863 40.800 -0.001 0.000 0.942 221 D HN 0.321 nan 8.370 nan 0.000 0.467 222 L N -0.232 120.940 121.223 -0.084 0.000 2.700 222 L HA 0.388 4.732 4.340 0.007 0.000 0.234 222 L C 1.923 178.734 176.870 -0.099 0.000 1.156 222 L CA -0.218 54.573 54.840 -0.083 0.000 0.946 222 L CB 0.077 42.084 42.059 -0.086 0.000 1.216 222 L HN -0.011 nan 8.230 nan 0.000 0.493 223 A N 0.772 123.497 122.820 -0.159 0.000 1.898 223 A HA -0.167 4.157 4.320 0.007 0.000 0.216 223 A C 2.009 179.472 177.584 -0.201 0.000 1.181 223 A CA 1.556 53.442 52.037 -0.252 0.000 0.620 223 A CB -0.269 18.354 19.000 -0.629 0.000 0.819 223 A HN 0.395 nan 8.150 nan 0.000 0.442 224 N N 0.559 119.157 118.700 -0.170 0.000 2.216 224 N HA -0.090 4.654 4.740 0.007 0.000 0.183 224 N C 0.996 176.477 175.510 -0.048 0.000 1.017 224 N CA 1.528 54.520 53.050 -0.097 0.000 0.861 224 N CB -0.311 38.130 38.487 -0.078 0.000 0.986 224 N HN 0.566 nan 8.380 nan 0.000 0.428 225 D N 0.210 120.583 120.400 -0.046 0.000 2.240 225 D HA 0.026 4.670 4.640 0.007 0.000 0.206 225 D C 0.910 177.199 176.300 -0.018 0.000 0.963 225 D CA 0.757 54.741 54.000 -0.026 0.000 0.863 225 D CB 0.308 41.093 40.800 -0.026 0.000 0.973 225 D HN 0.260 nan 8.370 nan 0.000 0.501 226 K N 0.258 120.643 120.400 -0.024 0.000 2.438 226 K HA 0.028 4.352 4.320 0.007 0.000 0.206 226 K C -0.434 176.170 176.600 0.007 0.000 1.081 226 K CA -0.101 56.178 56.287 -0.014 0.000 1.053 226 K CB 1.279 33.763 32.500 -0.027 0.000 0.908 226 K HN -0.222 nan 8.250 nan 0.000 0.556 227 D N 1.362 121.773 120.400 0.019 0.000 2.751 227 D HA -0.192 4.452 4.640 0.007 0.000 0.233 227 D C -0.935 175.424 176.300 0.099 0.000 1.149 227 D CA 1.162 55.213 54.000 0.084 0.000 0.682 227 D CB -0.693 40.164 40.800 0.095 0.000 1.068 227 D HN 0.219 nan 8.370 nan 0.000 0.429 228 M N -0.352 119.274 119.600 0.043 0.000 2.395 228 M HA 0.504 4.988 4.480 0.007 0.000 0.307 228 M C -0.555 175.736 176.300 -0.015 0.000 1.091 228 M CA -1.060 54.253 55.300 0.022 0.000 0.919 228 M CB 2.642 35.222 32.600 -0.033 0.000 1.662 228 M HN -0.217 nan 8.290 nan 0.000 0.440 229 V N 4.201 124.107 119.914 -0.012 0.000 2.495 229 V HA 0.510 4.635 4.120 0.007 0.000 0.298 229 V C -0.478 175.543 176.094 -0.122 0.000 1.031 229 V CA -0.699 61.541 62.300 -0.101 0.000 0.871 229 V CB 1.952 33.656 31.823 -0.199 0.000 0.988 229 V HN 0.704 nan 8.190 nan 0.000 0.432 230 L N 5.360 126.447 121.223 -0.227 0.000 2.282 230 L HA 0.613 4.958 4.340 0.007 0.000 0.288 230 L C -0.208 176.589 176.870 -0.122 0.000 1.033 230 L CA -0.149 54.420 54.840 -0.452 0.000 0.807 230 L CB 1.515 42.855 42.059 -1.199 0.000 1.209 230 L HN 0.598 nan 8.230 nan 0.000 0.423 231 M N 5.944 125.611 119.600 0.112 0.000 2.311 231 M HA 0.405 4.890 4.480 0.007 0.000 0.325 231 M C -1.377 175.017 176.300 0.158 0.000 1.061 231 M CA -0.501 54.783 55.300 -0.026 0.000 0.957 231 M CB 1.626 34.082 32.600 -0.240 0.000 1.646 231 M HN 0.644 nan 8.290 nan 0.000 0.434 232 N N 3.325 121.962 118.700 -0.105 0.000 2.295 232 N HA 0.712 5.456 4.740 0.007 0.000 0.293 232 N C -1.341 173.832 175.510 -0.563 0.000 1.040 232 N CA -0.579 52.136 53.050 -0.558 0.000 0.840 232 N CB 2.240 40.044 38.487 -1.139 0.000 1.468 232 N HN 0.754 nan 8.380 nan 0.000 0.478 233 G N 0.308 108.774 108.800 -0.558 0.000 2.642 233 G HA2 0.566 4.530 3.960 0.007 0.000 0.293 233 G HA3 0.566 4.530 3.960 0.007 0.000 0.293 233 G C -1.500 173.178 174.900 -0.370 0.000 1.341 233 G CA -0.517 44.336 45.100 -0.412 0.000 0.916 233 G HN 0.518 nan 8.290 nan 0.000 0.474 234 Q N -0.565 119.080 119.800 -0.259 0.000 2.347 234 Q HA 0.554 4.898 4.340 0.007 0.000 0.271 234 Q C -1.121 174.819 176.000 -0.100 0.000 1.064 234 Q CA -0.772 54.924 55.803 -0.178 0.000 0.800 234 Q CB 3.331 31.983 28.738 -0.143 0.000 1.304 234 Q HN 0.375 nan 8.270 nan 0.000 0.438 235 V N 2.419 122.297 119.914 -0.060 0.000 2.435 235 V HA 0.225 4.350 4.120 0.007 0.000 0.290 235 V C -0.063 176.034 176.094 0.006 0.000 1.030 235 V CA -0.867 61.429 62.300 -0.006 0.000 0.881 235 V CB 1.563 33.382 31.823 -0.007 0.000 0.983 235 V HN 0.666 nan 8.190 nan 0.000 0.445 236 E N 2.494 122.717 120.200 0.038 0.000 2.376 236 E HA 0.071 4.425 4.350 0.007 0.000 0.266 236 E C 1.185 177.802 176.600 0.029 0.000 1.009 236 E CA 0.222 56.645 56.400 0.037 0.000 0.902 236 E CB 1.260 31.000 29.700 0.067 0.000 0.972 236 E HN 0.842 nan 8.360 nan 0.000 0.439 237 S N 1.934 117.645 115.700 0.018 0.000 2.453 237 S HA -0.182 4.292 4.470 0.007 0.000 0.231 237 S C 1.046 175.657 174.600 0.018 0.000 1.005 237 S CA 1.111 59.317 58.200 0.011 0.000 0.949 237 S CB -0.203 63.001 63.200 0.007 0.000 0.774 237 S HN 0.544 nan 8.310 nan 0.000 0.510 238 D N 2.400 122.818 120.400 0.030 0.000 2.371 238 D HA 0.022 4.666 4.640 0.007 0.000 0.221 238 D C 1.078 177.414 176.300 0.060 0.000 0.986 238 D CA 0.576 54.600 54.000 0.039 0.000 0.899 238 D CB -0.284 40.540 40.800 0.041 0.000 0.902 238 D HN 0.511 nan 8.370 nan 0.000 0.530 239 S N 0.230 115.964 115.700 0.056 0.000 2.693 239 S HA 0.201 4.675 4.470 0.007 0.000 0.276 239 S C 0.628 175.226 174.600 -0.004 0.000 1.192 239 S CA -0.824 57.409 58.200 0.054 0.000 0.994 239 S CB 0.945 64.183 63.200 0.062 0.000 1.012 239 S HN 0.253 nan 8.310 nan 0.000 0.550 240 N N 0.352 119.030 118.700 -0.037 0.000 2.376 240 N HA 0.136 4.880 4.740 0.007 0.000 0.249 240 N C -0.857 174.585 175.510 -0.113 0.000 1.140 240 N CA -0.408 52.606 53.050 -0.059 0.000 0.870 240 N CB -0.142 38.315 38.487 -0.050 0.000 1.124 240 N HN 0.327 nan 8.380 nan 0.000 0.505 241 V N 1.321 121.137 119.914 -0.163 0.000 2.370 241 V HA 0.320 4.444 4.120 0.007 0.000 0.279 241 V C 0.671 176.694 176.094 -0.118 0.000 1.029 241 V CA -0.811 61.358 62.300 -0.219 0.000 0.870 241 V CB 0.859 32.400 31.823 -0.469 0.000 0.984 241 V HN 0.484 nan 8.190 nan 0.000 0.451 242 S N 4.871 120.519 115.700 -0.087 0.000 2.645 242 S HA 0.326 4.801 4.470 0.007 0.000 0.266 242 S C 0.915 175.488 174.600 -0.045 0.000 1.258 242 S CA -0.458 57.710 58.200 -0.053 0.000 0.990 242 S CB 1.030 64.205 63.200 -0.041 0.000 0.967 242 S HN 0.484 nan 8.310 nan 0.000 0.556 243 L N 1.066 122.269 121.223 -0.033 0.000 2.083 243 L HA -0.035 4.309 4.340 0.007 0.000 0.209 243 L C 2.523 179.380 176.870 -0.022 0.000 1.083 243 L CA 1.867 56.690 54.840 -0.029 0.000 0.752 243 L CB -1.302 40.741 42.059 -0.028 0.000 0.899 243 L HN 0.824 nan 8.230 nan 0.000 0.433 244 Q N -0.662 119.126 119.800 -0.019 0.000 2.119 244 Q HA -0.172 4.172 4.340 0.007 0.000 0.201 244 Q C 1.891 177.885 176.000 -0.011 0.000 0.972 244 Q CA 1.735 57.532 55.803 -0.011 0.000 0.847 244 Q CB -0.378 28.354 28.738 -0.010 0.000 0.903 244 Q HN 0.470 nan 8.270 nan 0.000 0.433 245 D N 0.398 120.783 120.400 -0.025 0.000 2.117 245 D HA -0.120 4.524 4.640 0.007 0.000 0.197 245 D C 1.774 178.067 176.300 -0.013 0.000 0.987 245 D CA 1.464 55.446 54.000 -0.029 0.000 0.829 245 D CB -0.245 40.516 40.800 -0.065 0.000 0.961 245 D HN 0.305 nan 8.370 nan 0.000 0.460 246 A N 0.934 123.746 122.820 -0.015 0.000 1.933 246 A HA -0.226 4.098 4.320 0.007 0.000 0.218 246 A C 2.146 179.741 177.584 0.018 0.000 1.175 246 A CA 1.380 53.424 52.037 0.012 0.000 0.628 246 A CB -0.615 18.388 19.000 0.005 0.000 0.814 246 A HN 0.214 nan 8.150 nan 0.000 0.444 247 Q N -0.906 118.901 119.800 0.011 0.000 2.096 247 Q HA -0.158 4.186 4.340 0.007 0.000 0.204 247 Q C 1.843 177.870 176.000 0.045 0.000 0.982 247 Q CA 1.299 57.117 55.803 0.025 0.000 0.850 247 Q CB -0.288 28.461 28.738 0.018 0.000 0.901 247 Q HN 0.474 nan 8.270 nan 0.000 0.422 248 L N 0.065 121.310 121.223 0.038 0.000 2.109 248 L HA -0.097 4.248 4.340 0.007 0.000 0.207 248 L C 2.043 178.957 176.870 0.073 0.000 1.086 248 L CA 1.417 56.288 54.840 0.052 0.000 0.760 248 L CB -0.802 41.279 42.059 0.037 0.000 0.910 248 L HN 0.246 nan 8.230 nan 0.000 0.437 249 L N -1.362 119.899 121.223 0.064 0.000 2.046 249 L HA -0.225 4.119 4.340 0.007 0.000 0.208 249 L C 2.433 179.368 176.870 0.109 0.000 1.077 249 L CA 0.694 55.583 54.840 0.082 0.000 0.747 249 L CB -0.534 41.567 42.059 0.069 0.000 0.896 249 L HN 0.246 nan 8.230 nan 0.000 0.432 250 L N -0.631 120.647 121.223 0.092 0.000 2.083 250 L HA -0.198 4.147 4.340 0.007 0.000 0.209 250 L C 2.268 179.236 176.870 0.163 0.000 1.083 250 L CA 1.626 56.537 54.840 0.119 0.000 0.752 250 L CB -0.458 41.657 42.059 0.094 0.000 0.899 250 L HN 0.054 nan 8.230 nan 0.000 0.433 251 L N 0.065 121.370 121.223 0.137 0.000 2.042 251 L HA -0.208 4.136 4.340 0.007 0.000 0.210 251 L C 2.366 179.344 176.870 0.180 0.000 1.076 251 L CA 1.556 56.481 54.840 0.141 0.000 0.749 251 L CB -1.292 40.829 42.059 0.104 0.000 0.893 251 L HN 0.396 nan 8.230 nan 0.000 0.432 252 N N -0.993 117.832 118.700 0.210 0.000 2.270 252 N HA -0.097 4.647 4.740 0.007 0.000 0.181 252 N C 1.914 177.697 175.510 0.456 0.000 1.016 252 N CA 0.978 54.224 53.050 0.327 0.000 0.870 252 N CB -0.048 38.633 38.487 0.322 0.000 0.979 252 N HN 0.134 nan 8.380 nan 0.000 0.431 253 V N 1.485 121.619 119.914 0.366 0.000 2.332 253 V HA -0.248 3.876 4.120 0.007 0.000 0.248 253 V C 2.242 178.633 176.094 0.496 0.000 1.055 253 V CA 1.578 64.160 62.300 0.470 0.000 1.038 253 V CB -0.482 31.523 31.823 0.303 0.000 0.651 253 V HN 0.381 nan 8.190 nan 0.000 0.450 254 Q N -0.587 119.411 119.800 0.330 0.000 2.124 254 Q HA -0.190 4.155 4.340 0.007 0.000 0.202 254 Q C 2.510 178.611 176.000 0.169 0.000 0.977 254 Q CA 1.419 57.368 55.803 0.244 0.000 0.850 254 Q CB -0.221 28.627 28.738 0.182 0.000 0.901 254 Q HN 0.588 nan 8.270 nan 0.000 0.429 255 R N -0.433 120.153 120.500 0.145 0.000 2.092 255 R HA -0.080 4.264 4.340 0.007 0.000 0.231 255 R C 1.929 178.120 176.300 -0.183 0.000 1.119 255 R CA 1.119 57.193 56.100 -0.043 0.000 0.970 255 R CB -0.137 30.099 30.300 -0.106 0.000 0.864 255 R HN 0.234 nan 8.270 nan 0.000 0.440 256 F N -0.959 118.992 119.950 0.001 0.000 2.293 256 F HA -0.050 4.481 4.527 0.007 0.000 0.297 256 F C 0.914 176.450 175.800 -0.440 0.000 1.089 256 F CA 0.648 58.525 58.000 -0.205 0.000 1.377 256 F CB -0.006 38.871 39.000 -0.205 0.000 1.051 256 F HN -0.066 nan 8.300 nan 0.000 0.511 257 Y N 0.368 120.637 120.300 -0.052 0.000 2.930 257 Y HA 0.390 4.945 4.550 0.007 0.000 0.386 257 Y C 1.156 176.859 175.900 -0.329 0.000 1.185 257 Y CA 0.160 58.142 58.100 -0.196 0.000 1.922 257 Y CB 0.047 38.486 38.460 -0.035 0.000 2.006 257 Y HN 0.190 nan 8.280 nan 0.000 0.431 258 G N -0.397 108.090 108.800 -0.522 0.000 2.211 258 G HA2 -0.107 3.858 3.960 0.007 0.000 0.201 258 G HA3 -0.107 3.858 3.960 0.007 0.000 0.201 258 G C 0.674 175.447 174.900 -0.211 0.000 0.997 258 G CA -0.450 44.377 45.100 -0.454 0.000 0.652 258 G HN 1.027 nan 8.290 nan 0.000 0.500 259 A N 0.544 123.253 122.820 -0.185 0.000 2.704 259 A HA 0.070 4.395 4.320 0.007 0.000 0.299 259 A C 1.645 179.183 177.584 -0.076 0.000 1.507 259 A CA 2.131 54.083 52.037 -0.142 0.000 0.776 259 A CB -2.082 16.799 19.000 -0.199 0.000 1.027 259 A HN 2.534 nan 8.150 nan 0.000 0.475 260 M N -4.138 115.438 119.600 -0.040 0.000 2.176 260 M HA -0.215 4.269 4.480 0.007 0.000 0.186 260 M C 0.982 177.271 176.300 -0.018 0.000 0.619 260 M CA 1.671 56.964 55.300 -0.013 0.000 0.438 260 M CB -2.637 29.970 32.600 0.011 0.000 1.020 260 M HN 2.456 nan 8.290 nan 0.000 0.920 261 G N 0.142 108.930 108.800 -0.021 0.000 2.166 261 G HA2 -0.324 3.640 3.960 0.007 0.000 0.260 261 G HA3 -0.324 3.640 3.960 0.007 0.000 0.260 261 G C 0.105 174.992 174.900 -0.022 0.000 0.986 261 G CA 0.846 45.939 45.100 -0.012 0.000 0.683 261 G HN 1.305 nan 8.290 nan 0.000 0.527 262 S N -0.604 115.072 115.700 -0.040 0.000 2.585 262 S HA 0.479 4.954 4.470 0.007 0.000 0.273 262 S C 1.024 175.597 174.600 -0.045 0.000 1.339 262 S CA 0.545 58.719 58.200 -0.042 0.000 1.028 262 S CB 0.850 64.016 63.200 -0.055 0.000 0.906 262 S HN 0.366 nan 8.310 nan 0.000 0.528 263 E N 1.087 121.266 120.200 -0.036 0.000 2.660 263 E HA 0.089 4.443 4.350 0.007 0.000 0.216 263 E C 0.081 176.661 176.600 -0.032 0.000 0.986 263 E CA -0.111 56.271 56.400 -0.030 0.000 1.037 263 E CB 0.745 30.433 29.700 -0.019 0.000 1.041 263 E HN 0.840 nan 8.360 nan 0.000 0.480 264 T N -1.934 112.596 114.554 -0.040 0.000 2.813 264 T HA 0.126 4.480 4.350 0.007 0.000 0.297 264 T C 1.427 176.100 174.700 -0.044 0.000 1.036 264 T CA -0.316 61.760 62.100 -0.039 0.000 1.044 264 T CB 1.625 70.467 68.868 -0.042 0.000 0.993 264 T HN -0.225 nan 8.240 nan 0.000 0.535 265 S N 0.517 116.195 115.700 -0.036 0.000 2.368 265 S HA -0.085 4.389 4.470 0.007 0.000 0.225 265 S C 1.847 176.419 174.600 -0.047 0.000 1.030 265 S CA 1.069 59.248 58.200 -0.034 0.000 0.999 265 S CB -0.631 62.554 63.200 -0.025 0.000 0.844 265 S HN 0.705 nan 8.310 nan 0.000 0.459 266 I N 1.187 121.724 120.570 -0.055 0.000 2.439 266 I HA -0.111 4.063 4.170 0.007 0.000 0.251 266 I C 2.306 178.353 176.117 -0.117 0.000 1.139 266 I CA 0.816 62.072 61.300 -0.073 0.000 1.438 266 I CB -0.331 37.627 38.000 -0.070 0.000 1.085 266 I HN 0.271 nan 8.210 nan 0.000 0.427 267 A N 1.022 123.770 122.820 -0.120 0.000 1.902 267 A HA -0.248 4.077 4.320 0.007 0.000 0.217 267 A C 2.270 179.760 177.584 -0.156 0.000 1.181 267 A CA 1.843 53.783 52.037 -0.162 0.000 0.623 267 A CB -0.514 18.409 19.000 -0.128 0.000 0.818 267 A HN 0.432 nan 8.150 nan 0.000 0.443 268 K N -0.324 120.015 120.400 -0.101 0.000 2.147 268 K HA -0.145 4.179 4.320 0.007 0.000 0.205 268 K C 1.907 178.467 176.600 -0.067 0.000 1.049 268 K CA 1.501 57.742 56.287 -0.077 0.000 0.936 268 K CB -0.166 32.308 32.500 -0.043 0.000 0.722 268 K HN 0.626 nan 8.250 nan 0.000 0.446 269 E N 0.552 120.715 120.200 -0.062 0.000 2.106 269 E HA -0.137 4.217 4.350 0.007 0.000 0.192 269 E C 2.106 178.694 176.600 -0.020 0.000 0.984 269 E CA 0.804 57.187 56.400 -0.028 0.000 0.806 269 E CB 0.071 29.758 29.700 -0.021 0.000 0.750 269 E HN 0.229 nan 8.360 nan 0.000 0.458 270 R N 0.389 120.816 120.500 -0.123 0.000 2.081 270 R HA -0.099 4.245 4.340 0.007 0.000 0.235 270 R C 2.410 178.658 176.300 -0.085 0.000 1.131 270 R CA 1.077 57.065 56.100 -0.186 0.000 0.960 270 R CB -0.311 29.572 30.300 -0.695 0.000 0.856 270 R HN 0.198 nan 8.270 nan 0.000 0.436 271 I N 0.599 121.051 120.570 -0.196 0.000 2.226 271 I HA -0.272 3.902 4.170 0.007 0.000 0.245 271 I C 2.628 178.683 176.117 -0.103 0.000 1.100 271 I CA 1.123 62.269 61.300 -0.256 0.000 1.374 271 I CB -0.162 37.644 38.000 -0.323 0.000 1.057 271 I HN 0.122 nan 8.210 nan 0.000 0.413 272 Q N 0.930 120.716 119.800 -0.023 0.000 2.124 272 Q HA -0.211 4.133 4.340 0.007 0.000 0.202 272 Q C 2.030 178.097 176.000 0.113 0.000 0.977 272 Q CA 1.640 57.467 55.803 0.040 0.000 0.850 272 Q CB -0.293 28.470 28.738 0.042 0.000 0.901 272 Q HN 0.406 nan 8.270 nan 0.000 0.429 273 L N -0.343 120.982 121.223 0.170 0.000 2.056 273 L HA -0.068 4.276 4.340 0.007 0.000 0.207 273 L C 2.016 179.119 176.870 0.389 0.000 1.078 273 L CA 1.397 56.444 54.840 0.345 0.000 0.749 273 L CB -0.761 41.568 42.059 0.450 0.000 0.901 273 L HN 0.449 nan 8.230 nan 0.000 0.433 274 L N -0.379 120.880 121.223 0.059 0.000 2.012 274 L HA -0.233 4.111 4.340 0.007 0.000 0.210 274 L C 2.331 179.181 176.870 -0.033 0.000 1.073 274 L CA 1.922 56.542 54.840 -0.367 0.000 0.748 274 L CB -0.685 40.914 42.059 -0.768 0.000 0.891 274 L HN 0.388 nan 8.230 nan 0.000 0.431 275 E N -0.692 119.514 120.200 0.010 0.000 2.072 275 E HA -0.208 4.147 4.350 0.007 0.000 0.191 275 E C 1.819 178.493 176.600 0.122 0.000 0.985 275 E CA 1.216 57.655 56.400 0.065 0.000 0.801 275 E CB -0.176 29.560 29.700 0.060 0.000 0.750 275 E HN 0.552 nan 8.360 nan 0.000 0.452 276 D N 0.306 120.815 120.400 0.183 0.000 2.144 276 D HA -0.157 4.487 4.640 0.007 0.000 0.199 276 D C 1.607 178.035 176.300 0.213 0.000 0.984 276 D CA 0.700 54.827 54.000 0.212 0.000 0.834 276 D CB -0.291 40.681 40.800 0.287 0.000 0.955 276 D HN 0.083 nan 8.370 nan 0.000 0.465 277 F N 1.808 121.825 119.950 0.112 0.000 2.069 277 F HA -0.154 4.377 4.527 0.007 0.000 0.298 277 F C 1.942 177.701 175.800 -0.068 0.000 1.113 277 F CA 1.336 59.227 58.000 -0.183 0.000 1.214 277 F CB -0.168 38.711 39.000 -0.201 0.000 0.978 277 F HN -0.107 nan 8.300 nan 0.000 0.474 278 N N 0.274 119.060 118.700 0.144 0.000 2.396 278 N HA -0.117 4.627 4.740 0.007 0.000 0.180 278 N C 1.391 176.880 175.510 -0.035 0.000 1.028 278 N CA 0.848 53.932 53.050 0.058 0.000 0.893 278 N CB -0.137 38.446 38.487 0.160 0.000 0.967 278 N HN 0.445 nan 8.380 nan 0.000 0.440 279 K N -0.017 120.370 120.400 -0.021 0.000 2.393 279 K HA 0.081 4.405 4.320 0.007 0.000 0.193 279 K C 0.768 177.335 176.600 -0.054 0.000 1.026 279 K CA 0.215 56.488 56.287 -0.022 0.000 1.064 279 K CB 0.506 33.015 32.500 0.014 0.000 0.833 279 K HN 0.123 nan 8.250 nan 0.000 0.521 280 G N 2.350 111.078 108.800 -0.121 0.000 2.160 280 G HA2 -0.274 3.690 3.960 0.007 0.000 0.251 280 G HA3 -0.274 3.690 3.960 0.007 0.000 0.251 280 G C 0.061 174.944 174.900 -0.028 0.000 1.008 280 G CA 0.570 45.596 45.100 -0.123 0.000 0.724 280 G HN 0.326 nan 8.290 nan 0.000 0.514 281 S N -0.527 115.187 115.700 0.024 0.000 2.562 281 S HA 0.347 4.822 4.470 0.007 0.000 0.281 281 S C 1.623 176.289 174.600 0.110 0.000 1.333 281 S CA 0.191 58.433 58.200 0.069 0.000 1.052 281 S CB 0.762 64.019 63.200 0.096 0.000 0.884 281 S HN 0.314 nan 8.310 nan 0.000 0.506 282 Q N 3.446 123.296 119.800 0.084 0.000 2.500 282 Q HA -0.039 4.305 4.340 0.007 0.000 0.213 282 Q C 1.033 177.097 176.000 0.107 0.000 0.974 282 Q CA 0.926 56.784 55.803 0.093 0.000 0.918 282 Q CB -0.521 28.252 28.738 0.058 0.000 0.980 282 Q HN 0.760 nan 8.270 nan 0.000 0.505 283 N N -0.248 118.522 118.700 0.117 0.000 2.494 283 N HA -0.031 4.713 4.740 0.007 0.000 0.182 283 N C 0.014 175.609 175.510 0.140 0.000 1.076 283 N CA -0.306 52.806 53.050 0.103 0.000 0.908 283 N CB 0.070 38.612 38.487 0.091 0.000 0.967 283 N HN 0.077 nan 8.380 nan 0.000 0.449 284 F N 2.141 122.145 119.950 0.090 0.000 2.578 284 F HA 0.041 4.572 4.527 0.007 0.000 0.376 284 F C 0.113 175.975 175.800 0.102 0.000 1.085 284 F CA -0.048 58.032 58.000 0.133 0.000 1.260 284 F CB 0.458 39.573 39.000 0.193 0.000 1.095 284 F HN -0.074 nan 8.300 nan 0.000 0.573 285 D N 7.231 127.109 120.400 -0.871 0.000 2.863 285 D HA 0.142 4.786 4.640 0.007 0.000 0.245 285 D C 0.804 176.651 176.300 -0.755 0.000 1.211 285 D CA -0.429 53.220 54.000 -0.585 0.000 0.888 285 D CB 1.419 42.064 40.800 -0.259 0.000 1.483 285 D HN 0.459 nan 8.370 nan 0.000 0.533 286 I N 3.133 123.426 120.570 -0.461 0.000 2.286 286 I HA -0.215 3.960 4.170 0.007 0.000 0.248 286 I C 1.934 177.931 176.117 -0.201 0.000 1.115 286 I CA 0.785 61.911 61.300 -0.289 0.000 1.392 286 I CB -0.592 37.357 38.000 -0.085 0.000 1.065 286 I HN 0.492 nan 8.210 nan 0.000 0.418 287 N N 1.032 119.636 118.700 -0.159 0.000 2.120 287 N HA -0.237 4.507 4.740 0.007 0.000 0.188 287 N C 1.849 177.301 175.510 -0.096 0.000 1.024 287 N CA 1.200 54.189 53.050 -0.101 0.000 0.852 287 N CB -0.158 38.285 38.487 -0.074 0.000 1.003 287 N HN 0.285 nan 8.380 nan 0.000 0.424 288 K N 1.648 121.969 120.400 -0.131 0.000 2.097 288 K HA -0.043 4.282 4.320 0.007 0.000 0.205 288 K C 2.004 178.585 176.600 -0.031 0.000 1.050 288 K CA 0.454 56.696 56.287 -0.074 0.000 0.938 288 K CB -0.498 31.953 32.500 -0.081 0.000 0.718 288 K HN 0.029 nan 8.250 nan 0.000 0.442 289 L N 0.862 122.019 121.223 -0.110 0.000 2.013 289 L HA -0.131 4.213 4.340 0.007 0.000 0.212 289 L C 1.935 178.810 176.870 0.008 0.000 1.073 289 L CA 1.847 56.663 54.840 -0.040 0.000 0.753 289 L CB -0.413 41.537 42.059 -0.182 0.000 0.890 289 L HN 0.302 nan 8.230 nan 0.000 0.432 290 I N -0.777 119.766 120.570 -0.044 0.000 2.252 290 I HA -0.257 3.917 4.170 0.007 0.000 0.245 290 I C 2.616 178.748 176.117 0.024 0.000 1.102 290 I CA 1.379 62.668 61.300 -0.018 0.000 1.385 290 I CB -0.524 37.450 38.000 -0.042 0.000 1.064 290 I HN 0.517 nan 8.210 nan 0.000 0.414 291 Q N 1.418 121.230 119.800 0.019 0.000 2.084 291 Q HA -0.197 4.148 4.340 0.007 0.000 0.202 291 Q C 2.270 178.309 176.000 0.066 0.000 0.978 291 Q CA 1.750 57.571 55.803 0.030 0.000 0.844 291 Q CB -0.117 28.628 28.738 0.012 0.000 0.898 291 Q HN 0.527 nan 8.270 nan 0.000 0.426 292 L N 0.119 121.414 121.223 0.120 0.000 2.217 292 L HA -0.047 4.297 4.340 0.007 0.000 0.211 292 L C 2.516 179.530 176.870 0.241 0.000 1.107 292 L CA 0.767 55.701 54.840 0.156 0.000 0.783 292 L CB -0.445 41.749 42.059 0.225 0.000 0.919 292 L HN 0.171 nan 8.230 nan 0.000 0.442 293 A N -0.598 122.424 122.820 0.337 0.000 2.014 293 A HA -0.163 4.161 4.320 0.007 0.000 0.218 293 A C 2.161 179.847 177.584 0.171 0.000 1.163 293 A CA 1.078 53.326 52.037 0.352 0.000 0.652 293 A CB -0.194 18.944 19.000 0.229 0.000 0.808 293 A HN 0.461 nan 8.150 nan 0.000 0.449 294 Q N -0.387 119.474 119.800 0.102 0.000 2.354 294 Q HA 0.081 4.425 4.340 0.007 0.000 0.203 294 Q C 0.847 176.873 176.000 0.042 0.000 0.933 294 Q CA 0.297 56.135 55.803 0.058 0.000 0.901 294 Q CB 0.109 28.867 28.738 0.034 0.000 1.007 294 Q HN 0.508 nan 8.270 nan 0.000 0.495 295 S N 0.409 116.133 115.700 0.040 0.000 2.549 295 S HA 0.033 4.508 4.470 0.007 0.000 0.286 295 S C 1.086 175.691 174.600 0.008 0.000 1.314 295 S CA -0.209 58.000 58.200 0.016 0.000 1.062 295 S CB 0.472 63.673 63.200 0.003 0.000 0.865 295 S HN 0.201 nan 8.310 nan 0.000 0.498 296 M N 2.804 122.406 119.600 0.003 0.000 2.595 296 M HA 0.122 4.606 4.480 0.007 0.000 0.248 296 M C 0.411 176.705 176.300 -0.010 0.000 1.119 296 M CA 0.626 55.927 55.300 0.002 0.000 1.079 296 M CB -0.670 31.932 32.600 0.004 0.000 1.472 296 M HN 0.668 nan 8.290 nan 0.000 0.501 297 E N 1.338 121.527 120.200 -0.019 0.000 2.331 297 E HA 0.197 4.551 4.350 0.007 0.000 0.272 297 E C -0.625 175.947 176.600 -0.047 0.000 1.036 297 E CA -0.126 56.257 56.400 -0.028 0.000 0.864 297 E CB 0.781 30.464 29.700 -0.028 0.000 1.035 297 E HN 0.354 nan 8.360 nan 0.000 0.408 298 N N 0.000 118.673 118.700 -0.044 0.000 1.763 298 N HA 0.000 4.744 4.740 0.007 0.000 0.220 298 N CA 0.000 53.014 53.050 -0.060 0.000 0.885 298 N CB 0.000 38.463 38.487 -0.040 0.000 1.341 298 N HN 0.000 nan 8.380 nan 0.000 0.667