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 3kej_1_A DATA FIRST_RESID 104 DATA SEQUENCE YNVFPRTLKW SKMNLTYRIV NYTPDMTHSE VEKAFKKAFK VWSDVTPLNF DATA SEQUENCE TRLHDGIADI MISFGIKEHG DFYPFDGPSG LLAHAFPPGP NYGGDAHFDD DATA SEQUENCE DETWTSSSKG YNLFLVAAHE FGHSLGLDHS KDPGALMFPI YTYTGKSHFM DATA SEQUENCE LPDDDVQGIQ SLY 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 104 Y HA 0.000 nan 4.550 nan 0.000 0.201 104 Y C 0.000 175.854 175.900 -0.076 0.000 1.272 104 Y CA 0.000 58.064 58.100 -0.060 0.000 1.940 104 Y CB 0.000 38.426 38.460 -0.056 0.000 1.050 105 N N -0.691 117.942 118.700 -0.112 0.000 2.455 105 N HA 0.827 5.568 4.740 0.002 0.000 0.278 105 N C -1.550 173.833 175.510 -0.212 0.000 1.291 105 N CA -0.573 52.390 53.050 -0.145 0.000 0.780 105 N CB 2.631 41.023 38.487 -0.158 0.000 1.520 105 N HN 0.771 nan 8.380 nan 0.000 0.486 106 V N 1.206 120.993 119.914 -0.213 0.000 2.925 106 V HA 0.497 4.618 4.120 0.002 0.000 0.311 106 V C -0.855 175.104 176.094 -0.226 0.000 1.104 106 V CA -0.804 61.356 62.300 -0.232 0.000 0.954 106 V CB 1.496 33.268 31.823 -0.085 0.000 1.022 106 V HN 0.524 nan 8.190 nan 0.000 0.427 107 F N 3.758 123.693 119.950 -0.024 0.000 2.496 107 F HA 0.417 4.945 4.527 0.001 0.000 0.344 107 F C -1.529 174.251 175.800 -0.034 0.000 1.155 107 F CA -1.206 56.775 58.000 -0.031 0.000 1.302 107 F CB 0.279 39.259 39.000 -0.034 0.000 1.159 107 F HN 0.302 nan 8.300 nan 0.000 0.595 108 P HA 0.385 nan 4.420 nan 0.000 0.292 108 P C -0.717 176.606 177.300 0.038 0.000 1.287 108 P CA -0.556 62.581 63.100 0.061 0.000 0.800 108 P CB 0.913 32.626 31.700 0.023 0.000 0.945 109 R N 1.052 121.563 120.500 0.017 0.000 2.340 109 R HA 0.629 4.970 4.340 0.002 0.000 0.300 109 R C 0.253 176.534 176.300 -0.031 0.000 1.069 109 R CA -0.037 56.057 56.100 -0.009 0.000 0.984 109 R CB -1.025 29.272 30.300 -0.005 0.000 1.003 109 R HN 0.667 nan 8.270 nan 0.000 0.459 110 T N 1.854 116.378 114.554 -0.049 0.000 1.183 110 T HA -0.120 4.231 4.350 0.002 0.000 0.708 110 T C -0.263 174.380 174.700 -0.095 0.000 0.972 110 T CA 0.029 62.086 62.100 -0.071 0.000 3.745 110 T CB -1.153 67.671 68.868 -0.075 0.000 2.139 110 T HN 0.671 nan 8.240 nan 0.000 0.410 111 L N 4.122 125.278 121.223 -0.112 0.000 2.315 111 L HA 0.576 4.916 4.340 0.002 0.000 0.283 111 L C 0.765 177.525 176.870 -0.184 0.000 1.089 111 L CA 0.115 54.863 54.840 -0.154 0.000 0.833 111 L CB 0.467 42.431 42.059 -0.159 0.000 1.170 111 L HN 0.716 nan 8.230 nan 0.000 0.442 112 K N 2.031 122.307 120.400 -0.208 0.000 2.579 112 K HA 0.411 4.732 4.320 0.002 0.000 0.284 112 K C -1.792 174.739 176.600 -0.115 0.000 0.990 112 K CA -1.043 55.143 56.287 -0.167 0.000 0.880 112 K CB 0.954 33.282 32.500 -0.287 0.000 1.488 112 K HN 0.155 nan 8.250 nan 0.000 0.425 113 W N 1.546 122.993 121.300 0.244 0.000 2.238 113 W HA 0.159 4.819 4.660 0.001 0.000 0.321 113 W C 1.317 177.940 176.519 0.173 0.000 1.293 113 W CA -0.003 57.451 57.345 0.183 0.000 1.204 113 W CB 1.507 31.054 29.460 0.146 0.000 1.167 113 W HN 0.836 nan 8.180 nan 0.000 0.553 114 S N 0.979 116.873 115.700 0.323 0.000 2.503 114 S HA 0.034 4.505 4.470 0.002 0.000 0.217 114 S C 0.352 175.051 174.600 0.166 0.000 0.999 114 S CA -0.239 58.078 58.200 0.195 0.000 0.914 114 S CB -0.215 63.055 63.200 0.117 0.000 0.782 114 S HN 0.494 nan 8.310 nan 0.000 0.520 115 K N 0.238 120.746 120.400 0.180 0.000 2.138 115 K HA 0.480 4.801 4.320 0.002 0.000 0.263 115 K C 0.286 176.880 176.600 -0.010 0.000 0.965 115 K CA -0.933 55.392 56.287 0.064 0.000 0.868 115 K CB 0.983 33.498 32.500 0.026 0.000 1.083 115 K HN -0.146 nan 8.250 nan 0.000 0.443 116 M N 0.903 120.462 119.600 -0.068 0.000 2.514 116 M HA 0.066 4.547 4.480 0.002 0.000 0.258 116 M C -0.291 175.836 176.300 -0.290 0.000 1.119 116 M CA 0.507 55.715 55.300 -0.153 0.000 1.111 116 M CB -0.707 31.838 32.600 -0.092 0.000 1.390 116 M HN 0.580 nan 8.290 nan 0.000 0.475 117 N N 1.734 120.280 118.700 -0.256 0.000 2.546 117 N HA 0.418 5.159 4.740 0.002 0.000 0.238 117 N C -0.923 174.371 175.510 -0.361 0.000 0.984 117 N CA -0.023 52.844 53.050 -0.306 0.000 0.935 117 N CB 1.776 40.145 38.487 -0.197 0.000 1.122 117 N HN 0.206 nan 8.380 nan 0.000 0.510 118 L N 1.078 121.985 121.223 -0.527 0.000 2.334 118 L HA 0.517 4.858 4.340 0.002 0.000 0.272 118 L C 0.901 177.549 176.870 -0.369 0.000 1.020 118 L CA -0.722 53.794 54.840 -0.540 0.000 0.812 118 L CB 1.718 43.320 42.059 -0.762 0.000 1.264 118 L HN 0.395 nan 8.230 nan 0.000 0.439 119 T N -1.439 112.933 114.554 -0.303 0.000 2.912 119 T HA 0.674 5.025 4.350 0.002 0.000 0.288 119 T C -0.805 173.809 174.700 -0.143 0.000 1.030 119 T CA -0.621 61.345 62.100 -0.224 0.000 1.020 119 T CB 1.671 70.413 68.868 -0.209 0.000 1.056 119 T HN 0.515 nan 8.240 nan 0.000 0.480 120 Y N -0.404 119.728 120.300 -0.279 0.000 2.609 120 Y HA 0.845 5.396 4.550 0.001 0.000 0.342 120 Y C -0.703 175.109 175.900 -0.146 0.000 1.058 120 Y CA -1.581 56.387 58.100 -0.221 0.000 1.055 120 Y CB 1.842 40.125 38.460 -0.295 0.000 1.292 120 Y HN 0.969 nan 8.280 nan 0.000 0.476 121 R N 2.513 123.011 120.500 -0.002 0.000 2.522 121 R HA 0.558 4.899 4.340 0.002 0.000 0.283 121 R C -2.146 174.186 176.300 0.052 0.000 1.074 121 R CA -0.692 55.376 56.100 -0.053 0.000 0.925 121 R CB 1.494 31.773 30.300 -0.035 0.000 1.205 121 R HN 0.929 nan 8.270 nan 0.000 0.436 122 I N 5.538 126.136 120.570 0.046 0.000 2.308 122 I HA 0.104 4.275 4.170 0.002 0.000 0.293 122 I C 1.190 177.302 176.117 -0.009 0.000 1.078 122 I CA -0.421 60.869 61.300 -0.018 0.000 1.292 122 I CB 1.612 39.558 38.000 -0.090 0.000 1.423 122 I HN 0.492 nan 8.210 nan 0.000 0.493 123 V N 5.463 125.393 119.914 0.027 0.000 2.548 123 V HA -0.102 4.019 4.120 0.002 0.000 0.249 123 V C 0.486 176.651 176.094 0.118 0.000 1.055 123 V CA 1.320 63.671 62.300 0.085 0.000 1.065 123 V CB -1.179 30.705 31.823 0.101 0.000 0.681 123 V HN 1.028 nan 8.190 nan 0.000 0.462 124 N N -2.285 116.471 118.700 0.092 0.000 3.179 124 N HA 0.340 5.081 4.740 0.002 0.000 0.250 124 N C -1.607 173.961 175.510 0.096 0.000 1.507 124 N CA -0.885 52.279 53.050 0.191 0.000 0.883 124 N CB 1.093 39.715 38.487 0.224 0.000 1.435 124 N HN -0.031 nan 8.380 nan 0.000 0.532 125 Y N -1.141 119.196 120.300 0.062 0.000 2.477 125 Y HA 0.556 5.106 4.550 0.001 0.000 0.347 125 Y C 0.568 176.172 175.900 -0.493 0.000 0.981 125 Y CA -0.807 57.173 58.100 -0.200 0.000 1.033 125 Y CB 2.362 40.669 38.460 -0.255 0.000 1.245 125 Y HN 0.660 nan 8.280 nan 0.000 0.455 126 T N 3.688 117.627 114.554 -1.025 0.000 2.926 126 T HA 0.106 4.457 4.350 0.002 0.000 0.307 126 T C -1.665 172.917 174.700 -0.196 0.000 1.059 126 T CA -1.220 60.471 62.100 -0.681 0.000 1.122 126 T CB 0.603 68.997 68.868 -0.791 0.000 0.972 126 T HN 0.460 nan 8.240 nan 0.000 0.545 127 P HA 0.063 nan 4.420 nan 0.000 0.226 127 P C 0.776 178.077 177.300 0.001 0.000 1.153 127 P CA 0.505 63.600 63.100 -0.009 0.000 0.777 127 P CB 0.188 31.891 31.700 0.006 0.000 0.794 128 D N -1.145 119.262 120.400 0.010 0.000 2.312 128 D HA 0.035 4.675 4.640 0.002 0.000 0.211 128 D C 0.928 177.248 176.300 0.033 0.000 0.964 128 D CA 1.056 55.079 54.000 0.039 0.000 0.877 128 D CB 0.060 40.920 40.800 0.100 0.000 0.924 128 D HN 0.265 nan 8.370 nan 0.000 0.515 129 M N -0.911 118.700 119.600 0.018 0.000 2.619 129 M HA 0.212 4.693 4.480 0.002 0.000 0.297 129 M C 0.029 176.352 176.300 0.039 0.000 1.229 129 M CA -0.579 54.733 55.300 0.020 0.000 0.860 129 M CB 2.592 35.194 32.600 0.004 0.000 1.741 129 M HN -0.414 nan 8.290 nan 0.000 0.462 130 T N 0.487 115.064 114.554 0.038 0.000 2.903 130 T HA -0.003 4.348 4.350 0.002 0.000 0.314 130 T C 1.012 175.793 174.700 0.135 0.000 1.078 130 T CA 0.182 62.313 62.100 0.053 0.000 1.114 130 T CB 0.288 69.168 68.868 0.020 0.000 0.987 130 T HN 0.542 nan 8.240 nan 0.000 0.548 131 H N 1.228 120.242 119.070 -0.094 0.000 2.321 131 H HA -0.097 4.460 4.556 0.001 0.000 0.295 131 H C 2.536 177.909 175.328 0.075 0.000 1.102 131 H CA 2.050 58.013 56.048 -0.142 0.000 1.266 131 H CB -0.536 29.011 29.762 -0.359 0.000 1.363 131 H HN 0.541 nan 8.280 nan 0.000 0.492 132 S N -0.097 115.702 115.700 0.165 0.000 2.359 132 S HA -0.184 4.286 4.470 0.002 0.000 0.224 132 S C 1.992 176.646 174.600 0.090 0.000 1.035 132 S CA 1.633 59.904 58.200 0.118 0.000 1.018 132 S CB -0.083 63.156 63.200 0.065 0.000 0.876 132 S HN 0.544 nan 8.310 nan 0.000 0.448 133 E N -0.032 120.203 120.200 0.059 0.000 2.110 133 E HA -0.096 4.255 4.350 0.002 0.000 0.193 133 E C 2.117 178.697 176.600 -0.034 0.000 0.988 133 E CA 1.383 57.791 56.400 0.014 0.000 0.804 133 E CB -0.165 29.539 29.700 0.007 0.000 0.745 133 E HN 0.364 nan 8.360 nan 0.000 0.458 134 V N 1.305 121.210 119.914 -0.014 0.000 2.358 134 V HA -0.255 3.866 4.120 0.002 0.000 0.246 134 V C 1.977 177.987 176.094 -0.141 0.000 1.047 134 V CA 1.914 64.110 62.300 -0.173 0.000 1.035 134 V CB -0.448 31.366 31.823 -0.015 0.000 0.658 134 V HN 0.218 nan 8.190 nan 0.000 0.452 135 E N 0.032 120.319 120.200 0.145 0.000 2.051 135 E HA -0.226 4.124 4.350 0.002 0.000 0.192 135 E C 2.328 179.038 176.600 0.183 0.000 0.991 135 E CA 1.326 57.879 56.400 0.255 0.000 0.799 135 E CB -0.180 29.693 29.700 0.287 0.000 0.748 135 E HN 0.531 nan 8.360 nan 0.000 0.449 136 K N 0.326 120.782 120.400 0.094 0.000 2.063 136 K HA -0.157 4.164 4.320 0.002 0.000 0.208 136 K C 2.214 178.818 176.600 0.006 0.000 1.048 136 K CA 1.128 57.447 56.287 0.052 0.000 0.928 136 K CB -0.182 32.327 32.500 0.014 0.000 0.713 136 K HN 0.079 nan 8.250 nan 0.000 0.442 137 A N 0.976 123.747 122.820 -0.081 0.000 1.877 137 A HA -0.153 4.168 4.320 0.002 0.000 0.216 137 A C 1.896 179.476 177.584 -0.006 0.000 1.186 137 A CA 1.392 53.358 52.037 -0.118 0.000 0.620 137 A CB -0.632 18.189 19.000 -0.298 0.000 0.822 137 A HN 0.174 nan 8.150 nan 0.000 0.443 138 F N 0.023 120.001 119.950 0.046 0.000 2.259 138 F HA -0.000 4.528 4.527 0.001 0.000 0.298 138 F C 2.173 178.050 175.800 0.129 0.000 1.088 138 F CA 1.225 59.259 58.000 0.057 0.000 1.358 138 F CB -0.458 38.606 39.000 0.106 0.000 1.040 138 F HN 0.248 nan 8.300 nan 0.000 0.505 139 K N 0.670 121.287 120.400 0.362 0.000 2.057 139 K HA -0.153 4.168 4.320 0.002 0.000 0.206 139 K C 2.128 178.862 176.600 0.223 0.000 1.050 139 K CA 1.173 57.658 56.287 0.331 0.000 0.935 139 K CB -0.029 32.636 32.500 0.276 0.000 0.715 139 K HN 0.078 nan 8.250 nan 0.000 0.439 140 K N 0.066 120.538 120.400 0.119 0.000 2.063 140 K HA -0.138 4.183 4.320 0.002 0.000 0.208 140 K C 2.121 178.840 176.600 0.198 0.000 1.048 140 K CA 1.331 57.623 56.287 0.008 0.000 0.928 140 K CB -0.164 32.121 32.500 -0.358 0.000 0.713 140 K HN 0.231 nan 8.250 nan 0.000 0.442 141 A N 0.636 123.643 122.820 0.312 0.000 1.933 141 A HA -0.148 4.173 4.320 0.002 0.000 0.218 141 A C 1.893 179.533 177.584 0.093 0.000 1.175 141 A CA 1.306 53.443 52.037 0.166 0.000 0.628 141 A CB -0.612 18.361 19.000 -0.045 0.000 0.814 141 A HN 0.186 nan 8.150 nan 0.000 0.444 142 F N -0.009 120.026 119.950 0.142 0.000 2.186 142 F HA -0.036 4.492 4.527 0.001 0.000 0.299 142 F C 2.210 178.008 175.800 -0.004 0.000 1.090 142 F CA 1.569 59.441 58.000 -0.213 0.000 1.307 142 F CB -0.283 38.359 39.000 -0.597 0.000 1.019 142 F HN 0.178 nan 8.300 nan 0.000 0.489 143 K N 0.410 120.955 120.400 0.242 0.000 2.147 143 K HA -0.128 4.193 4.320 0.002 0.000 0.205 143 K C 2.050 178.731 176.600 0.135 0.000 1.049 143 K CA 0.990 57.397 56.287 0.199 0.000 0.936 143 K CB -0.216 32.368 32.500 0.140 0.000 0.722 143 K HN 0.077 nan 8.250 nan 0.000 0.446 144 V N 0.223 120.163 119.914 0.043 0.000 2.282 144 V HA -0.283 3.838 4.120 0.002 0.000 0.249 144 V C 1.718 177.697 176.094 -0.191 0.000 1.057 144 V CA 2.206 64.426 62.300 -0.133 0.000 1.032 144 V CB -0.511 31.087 31.823 -0.375 0.000 0.645 144 V HN 0.484 nan 8.190 nan 0.000 0.447 145 W N 0.035 121.445 121.300 0.183 0.000 2.494 145 W HA -0.058 4.603 4.660 0.001 0.000 0.286 145 W C 2.835 179.512 176.519 0.263 0.000 1.218 145 W CA 0.877 58.348 57.345 0.210 0.000 1.313 145 W CB -0.532 29.049 29.460 0.202 0.000 1.105 145 W HN 0.301 nan 8.180 nan 0.000 0.561 146 S N -0.382 115.636 115.700 0.529 0.000 2.423 146 S HA -0.166 4.305 4.470 0.002 0.000 0.231 146 S C 1.240 175.975 174.600 0.224 0.000 1.014 146 S CA 1.442 59.871 58.200 0.382 0.000 0.965 146 S CB -0.456 62.980 63.200 0.393 0.000 0.785 146 S HN 0.095 nan 8.310 nan 0.000 0.495 147 D N 1.551 122.066 120.400 0.192 0.000 2.269 147 D HA 0.001 4.642 4.640 0.002 0.000 0.208 147 D C 1.722 178.096 176.300 0.124 0.000 0.963 147 D CA 1.204 55.281 54.000 0.128 0.000 0.864 147 D CB 0.146 41.002 40.800 0.094 0.000 0.936 147 D HN 0.596 nan 8.370 nan 0.000 0.505 148 V N -2.546 117.469 119.914 0.168 0.000 3.380 148 V HA 0.335 4.456 4.120 0.002 0.000 0.307 148 V C 0.444 176.661 176.094 0.206 0.000 1.434 148 V CA 0.180 62.584 62.300 0.173 0.000 1.075 148 V CB -0.009 31.924 31.823 0.183 0.000 0.954 148 V HN 0.062 nan 8.190 nan 0.000 0.444 149 T N -3.682 110.991 114.554 0.198 0.000 2.816 149 T HA 0.613 4.964 4.350 0.002 0.000 0.299 149 T C -2.777 171.982 174.700 0.099 0.000 1.230 149 T CA -0.957 61.244 62.100 0.168 0.000 1.007 149 T CB 1.543 70.504 68.868 0.155 0.000 1.289 149 T HN -0.002 nan 8.240 nan 0.000 0.508 150 P HA 0.290 nan 4.420 nan 0.000 0.245 150 P C 0.128 177.385 177.300 -0.072 0.000 1.212 150 P CA -0.132 62.977 63.100 0.015 0.000 0.774 150 P CB -0.162 31.558 31.700 0.034 0.000 0.999 151 L N 0.435 121.573 121.223 -0.142 0.000 2.456 151 L HA 0.128 4.469 4.340 0.002 0.000 0.272 151 L C 0.789 177.424 176.870 -0.391 0.000 1.189 151 L CA 0.350 54.969 54.840 -0.368 0.000 0.846 151 L CB -0.005 41.742 42.059 -0.520 0.000 1.111 151 L HN -0.000 nan 8.230 nan 0.000 0.475 152 N N 2.051 120.404 118.700 -0.579 0.000 2.240 152 N HA 0.552 5.293 4.740 0.002 0.000 0.302 152 N C -1.341 173.694 175.510 -0.791 0.000 1.106 152 N CA -0.434 52.343 53.050 -0.456 0.000 0.778 152 N CB 2.295 40.654 38.487 -0.213 0.000 1.431 152 N HN 0.225 nan 8.380 nan 0.000 0.479 153 F N 0.162 120.008 119.950 -0.173 0.000 2.507 153 F HA 0.374 4.902 4.527 0.001 0.000 0.328 153 F C 0.416 176.126 175.800 -0.150 0.000 1.136 153 F CA -0.498 57.324 58.000 -0.296 0.000 0.930 153 F CB 1.991 40.609 39.000 -0.637 0.000 1.166 153 F HN 0.060 nan 8.300 nan 0.000 0.436 154 T N 2.971 117.488 114.554 -0.061 0.000 2.856 154 T HA 0.432 4.783 4.350 0.002 0.000 0.283 154 T C -0.574 173.869 174.700 -0.429 0.000 1.008 154 T CA -0.802 61.207 62.100 -0.153 0.000 0.997 154 T CB 1.793 70.562 68.868 -0.165 0.000 0.992 154 T HN 0.492 nan 8.240 nan 0.000 0.454 155 R N 2.784 122.940 120.500 -0.572 0.000 2.312 155 R HA 0.559 4.900 4.340 0.002 0.000 0.311 155 R C -0.970 174.946 176.300 -0.640 0.000 1.004 155 R CA -0.550 54.969 56.100 -0.968 0.000 0.902 155 R CB 0.434 30.249 30.300 -0.809 0.000 1.073 155 R HN 0.555 nan 8.270 nan 0.000 0.457 156 L N 4.080 124.957 121.223 -0.578 0.000 2.325 156 L HA 0.328 4.669 4.340 0.002 0.000 0.278 156 L C 0.969 177.617 176.870 -0.370 0.000 1.023 156 L CA -0.933 53.672 54.840 -0.392 0.000 0.811 156 L CB 1.821 43.745 42.059 -0.226 0.000 1.249 156 L HN 0.711 nan 8.230 nan 0.000 0.431 157 H N 0.570 119.606 119.070 -0.056 0.000 2.520 157 H HA 0.133 4.690 4.556 0.001 0.000 0.279 157 H C 0.349 175.685 175.328 0.013 0.000 0.990 157 H CA 0.936 56.981 56.048 -0.004 0.000 1.288 157 H CB 0.655 30.423 29.762 0.010 0.000 1.446 157 H HN 0.846 nan 8.280 nan 0.000 0.538 158 D N -1.088 119.367 120.400 0.092 0.000 2.636 158 D HA 0.530 5.171 4.640 0.002 0.000 0.275 158 D C 0.686 176.998 176.300 0.020 0.000 1.130 158 D CA -0.318 53.719 54.000 0.061 0.000 1.031 158 D CB 1.278 42.116 40.800 0.063 0.000 1.451 158 D HN 0.324 nan 8.370 nan 0.000 0.505 159 G N -1.370 107.444 108.800 0.023 0.000 2.725 159 G HA2 0.157 4.118 3.960 0.002 0.000 0.220 159 G HA3 0.157 4.118 3.960 0.002 0.000 0.220 159 G C -0.437 174.466 174.900 0.005 0.000 1.357 159 G CA -0.169 44.937 45.100 0.009 0.000 0.866 159 G HN 1.161 nan 8.290 nan 0.000 0.548 160 I N 1.610 122.178 120.570 -0.003 0.000 2.325 160 I HA 0.589 4.760 4.170 0.002 0.000 0.291 160 I C 1.124 177.230 176.117 -0.019 0.000 1.019 160 I CA 0.018 61.317 61.300 -0.001 0.000 1.302 160 I CB 0.233 38.230 38.000 -0.005 0.000 1.401 160 I HN 1.070 nan 8.210 nan 0.000 0.485 161 A N 5.464 128.275 122.820 -0.016 0.000 2.281 161 A HA 0.436 4.757 4.320 0.002 0.000 0.329 161 A C 0.890 178.463 177.584 -0.017 0.000 1.122 161 A CA -0.541 51.470 52.037 -0.044 0.000 0.850 161 A CB 0.775 19.738 19.000 -0.062 0.000 1.207 161 A HN 0.706 nan 8.150 nan 0.000 0.495 162 D N 0.047 120.404 120.400 -0.072 0.000 2.117 162 D HA -0.068 4.573 4.640 0.002 0.000 0.197 162 D C 0.203 176.529 176.300 0.043 0.000 0.987 162 D CA 1.762 55.720 54.000 -0.070 0.000 0.829 162 D CB -0.003 40.549 40.800 -0.414 0.000 0.961 162 D HN 0.492 nan 8.370 nan 0.000 0.460 163 I N 1.838 122.413 120.570 0.009 0.000 2.405 163 I HA 0.117 4.288 4.170 0.002 0.000 0.280 163 I C -0.231 175.950 176.117 0.108 0.000 1.027 163 I CA -0.399 60.956 61.300 0.091 0.000 1.161 163 I CB 1.239 39.263 38.000 0.040 0.000 1.300 163 I HN -0.305 nan 8.210 nan 0.000 0.463 164 M N 7.076 126.759 119.600 0.139 0.000 2.105 164 M HA 0.440 4.921 4.480 0.002 0.000 0.350 164 M C -0.347 176.047 176.300 0.156 0.000 1.308 164 M CA -0.133 55.253 55.300 0.142 0.000 1.108 164 M CB 0.887 33.593 32.600 0.176 0.000 1.622 164 M HN 0.399 nan 8.290 nan 0.000 0.468 165 I N 3.135 123.760 120.570 0.090 0.000 2.336 165 I HA 0.383 4.554 4.170 0.002 0.000 0.292 165 I C 0.261 176.392 176.117 0.023 0.000 0.991 165 I CA -0.150 61.164 61.300 0.023 0.000 1.227 165 I CB 1.458 39.320 38.000 -0.231 0.000 1.366 165 I HN 0.768 nan 8.210 nan 0.000 0.466 166 S N 5.010 120.742 115.700 0.053 0.000 2.607 166 S HA 0.687 5.158 4.470 0.002 0.000 0.273 166 S C -1.044 173.470 174.600 -0.143 0.000 1.148 166 S CA -0.855 57.348 58.200 0.005 0.000 0.833 166 S CB 1.603 64.839 63.200 0.059 0.000 1.130 166 S HN 0.257 nan 8.310 nan 0.000 0.470 167 F N 0.381 120.393 119.950 0.103 0.000 2.443 167 F HA 0.839 5.367 4.527 0.001 0.000 0.335 167 F C 1.009 176.856 175.800 0.078 0.000 1.104 167 F CA 0.142 58.209 58.000 0.111 0.000 1.013 167 F CB 2.274 41.325 39.000 0.086 0.000 1.136 167 F HN 1.105 nan 8.300 nan 0.000 0.470 168 G N 1.939 110.877 108.800 0.230 0.000 2.660 168 G HA2 0.702 4.663 3.960 0.002 0.000 0.290 168 G HA3 0.702 4.663 3.960 0.002 0.000 0.290 168 G C -1.791 173.242 174.900 0.222 0.000 1.432 168 G CA -0.873 44.335 45.100 0.179 0.000 0.807 168 G HN 0.759 nan 8.290 nan 0.000 0.485 169 I N -2.866 117.857 120.570 0.255 0.000 2.892 169 I HA 0.729 4.900 4.170 0.002 0.000 0.306 169 I C 0.391 176.713 176.117 0.341 0.000 1.078 169 I CA -1.099 60.371 61.300 0.284 0.000 1.032 169 I CB 2.290 40.396 38.000 0.175 0.000 1.229 169 I HN 0.566 nan 8.210 nan 0.000 0.435 170 K N 1.475 122.086 120.400 0.352 0.000 1.931 170 K HA -0.212 4.108 4.320 0.002 0.000 0.126 170 K C -0.176 176.600 176.600 0.294 0.000 1.372 170 K CA 1.372 57.820 56.287 0.269 0.000 0.483 170 K CB -1.293 31.307 32.500 0.166 0.000 0.562 170 K HN 0.829 nan 8.250 nan 0.000 0.923 171 E N 3.027 123.326 120.200 0.166 0.000 2.299 171 E HA 0.016 4.367 4.350 0.002 0.000 0.272 171 E C 0.929 177.607 176.600 0.131 0.000 1.043 171 E CA 0.345 56.788 56.400 0.072 0.000 0.895 171 E CB 0.033 29.738 29.700 0.008 0.000 1.011 171 E HN 0.627 nan 8.360 nan 0.000 0.432 172 H N 1.280 120.343 119.070 -0.013 0.000 3.007 172 H HA 0.304 4.861 4.556 0.001 0.000 0.251 172 H C 0.664 175.968 175.328 -0.039 0.000 1.188 172 H CA 0.076 56.124 56.048 -0.001 0.000 1.017 172 H CB 0.562 30.349 29.762 0.041 0.000 1.805 172 H HN 0.641 nan 8.280 nan 0.000 0.659 173 G N 1.418 110.034 108.800 -0.307 0.000 2.155 173 G HA2 -0.150 3.811 3.960 0.002 0.000 0.135 173 G HA3 -0.150 3.811 3.960 0.002 0.000 0.135 173 G C -0.845 173.857 174.900 -0.330 0.000 1.023 173 G CA -0.000 44.954 45.100 -0.243 0.000 0.688 173 G HN 0.773 nan 8.290 nan 0.000 0.499 174 D N -2.050 118.093 120.400 -0.428 0.000 2.970 174 D HA 0.548 5.188 4.640 0.002 0.000 0.344 174 D C 0.083 176.098 176.300 -0.475 0.000 1.365 174 D CA -1.008 52.750 54.000 -0.404 0.000 0.910 174 D CB -0.175 40.642 40.800 0.028 0.000 1.445 174 D HN -0.099 nan 8.370 nan 0.000 0.532 175 F N -1.098 118.763 119.950 -0.149 0.000 2.692 175 F HA 0.286 4.813 4.527 0.001 0.000 0.303 175 F C -0.009 175.342 175.800 -0.750 0.000 1.114 175 F CA -0.172 57.583 58.000 -0.407 0.000 1.361 175 F CB -0.199 38.541 39.000 -0.434 0.000 1.063 175 F HN 0.188 nan 8.300 nan 0.000 0.550 176 Y N 1.420 121.568 120.300 -0.253 0.000 2.635 176 Y HA 0.319 4.870 4.550 0.002 0.000 0.373 176 Y C -2.219 173.411 175.900 -0.450 0.000 1.000 176 Y CA -3.485 54.336 58.100 -0.465 0.000 1.219 176 Y CB -0.596 37.224 38.460 -1.067 0.000 1.294 176 Y HN -0.121 nan 8.280 nan 0.000 0.612 177 P HA -0.042 nan 4.420 nan 0.000 0.268 177 P C -0.220 177.049 177.300 -0.050 0.000 1.205 177 P CA 0.258 63.292 63.100 -0.110 0.000 0.771 177 P CB 0.902 32.577 31.700 -0.041 0.000 0.858 178 F N 1.690 121.787 119.950 0.245 0.000 2.390 178 F HA 0.176 4.704 4.527 0.001 0.000 0.307 178 F C 1.578 177.430 175.800 0.086 0.000 1.227 178 F CA 0.206 58.289 58.000 0.138 0.000 1.179 178 F CB 0.044 39.106 39.000 0.103 0.000 1.280 178 F HN 0.330 nan 8.300 nan 0.000 0.548 179 D N -1.503 119.069 120.400 0.286 0.000 2.636 179 D HA 0.364 5.004 4.640 0.002 0.000 0.270 179 D C 0.584 176.937 176.300 0.088 0.000 1.430 179 D CA 0.295 54.382 54.000 0.144 0.000 0.796 179 D CB 0.012 40.877 40.800 0.109 0.000 1.117 179 D HN 0.798 nan 8.370 nan 0.000 0.480 180 G N 1.136 109.987 108.800 0.086 0.000 2.681 180 G HA2 -0.183 3.778 3.960 0.002 0.000 0.220 180 G HA3 -0.183 3.778 3.960 0.002 0.000 0.220 180 G C -2.687 172.201 174.900 -0.020 0.000 1.353 180 G CA -0.782 44.337 45.100 0.032 0.000 0.872 180 G HN 0.226 nan 8.290 nan 0.000 0.557 181 P HA 0.375 nan 4.420 nan 0.000 0.266 181 P C 0.736 178.006 177.300 -0.049 0.000 1.195 181 P CA 1.249 64.313 63.100 -0.060 0.000 0.768 181 P CB 0.711 32.388 31.700 -0.037 0.000 0.838 182 S N 1.130 116.787 115.700 -0.072 0.000 3.245 182 S HA -0.111 4.360 4.470 0.002 0.000 0.631 182 S C 1.081 175.615 174.600 -0.109 0.000 2.821 182 S CA 1.099 59.257 58.200 -0.069 0.000 3.266 182 S CB -2.010 61.216 63.200 0.043 0.000 0.314 182 S HN 1.125 nan 8.310 nan 0.000 1.621 183 G N 1.012 109.779 108.800 -0.054 0.000 2.622 183 G HA2 -0.303 3.658 3.960 0.002 0.000 0.307 183 G HA3 -0.303 3.658 3.960 0.002 0.000 0.307 183 G C -0.073 174.788 174.900 -0.065 0.000 1.226 183 G CA 0.458 45.539 45.100 -0.032 0.000 0.997 183 G HN 1.394 nan 8.290 nan 0.000 0.551 184 L N 1.549 122.775 121.223 0.005 0.000 2.462 184 L HA 0.286 4.627 4.340 0.002 0.000 0.272 184 L C 1.720 178.563 176.870 -0.046 0.000 1.166 184 L CA -0.292 54.582 54.840 0.057 0.000 0.880 184 L CB 0.615 42.816 42.059 0.236 0.000 1.142 184 L HN 0.471 nan 8.230 nan 0.000 0.473 185 L N 3.347 124.498 121.223 -0.119 0.000 2.357 185 L HA 0.389 4.730 4.340 0.002 0.000 0.211 185 L C 0.767 177.580 176.870 -0.094 0.000 1.075 185 L CA 0.318 55.014 54.840 -0.239 0.000 0.830 185 L CB 0.092 41.952 42.059 -0.331 0.000 0.996 185 L HN 0.810 nan 8.230 nan 0.000 0.467 186 A N -1.017 121.816 122.820 0.023 0.000 2.544 186 A HA 0.597 4.918 4.320 0.002 0.000 0.291 186 A C -1.584 176.103 177.584 0.172 0.000 1.055 186 A CA -0.600 51.420 52.037 -0.028 0.000 0.651 186 A CB 1.027 19.770 19.000 -0.428 0.000 1.296 186 A HN 0.274 nan 8.150 nan 0.000 0.431 187 H N -0.856 118.163 119.070 -0.085 0.000 2.981 187 H HA 0.884 5.441 4.556 0.002 0.000 0.327 187 H C -0.986 174.083 175.328 -0.431 0.000 1.342 187 H CA -0.434 55.467 56.048 -0.244 0.000 1.123 187 H CB 1.269 30.823 29.762 -0.347 0.000 1.851 187 H HN 1.911 nan 8.280 nan 0.000 0.531 188 A N 1.267 123.766 122.820 -0.534 0.000 2.539 188 A HA 0.601 4.922 4.320 0.002 0.000 0.296 188 A C -1.771 175.488 177.584 -0.541 0.000 1.073 188 A CA -0.770 50.954 52.037 -0.522 0.000 0.700 188 A CB 1.423 20.329 19.000 -0.156 0.000 1.296 188 A HN 0.410 nan 8.150 nan 0.000 0.405 189 F N 1.817 121.664 119.950 -0.171 0.000 2.385 189 F HA 0.497 5.025 4.527 0.001 0.000 0.336 189 F C -1.670 174.091 175.800 -0.066 0.000 1.100 189 F CA -1.787 56.142 58.000 -0.118 0.000 1.116 189 F CB 1.235 40.201 39.000 -0.057 0.000 1.166 189 F HN 0.326 nan 8.300 nan 0.000 0.511 190 P HA 0.113 nan 4.420 nan 0.000 0.273 190 P C -2.658 174.586 177.300 -0.094 0.000 1.250 190 P CA -1.427 61.668 63.100 -0.008 0.000 0.793 190 P CB -0.285 31.382 31.700 -0.054 0.000 1.011 191 P HA 0.263 nan 4.420 nan 0.000 0.265 191 P C 0.300 177.192 177.300 -0.679 0.000 1.187 191 P CA 1.063 63.641 63.100 -0.870 0.000 0.766 191 P CB -0.069 30.960 31.700 -1.119 0.000 0.820 192 G N 2.249 110.563 108.800 -0.809 0.000 2.352 192 G HA2 0.267 4.228 3.960 0.002 0.000 0.302 192 G HA3 0.267 4.228 3.960 0.002 0.000 0.302 192 G C -3.287 171.517 174.900 -0.160 0.000 1.370 192 G CA -0.858 44.022 45.100 -0.366 0.000 0.918 192 G HN 0.335 nan 8.290 nan 0.000 0.610 193 P HA 0.314 nan 4.420 nan 0.000 0.293 193 P C 0.857 178.112 177.300 -0.075 0.000 1.298 193 P CA 0.374 63.466 63.100 -0.013 0.000 0.757 193 P CB 0.262 31.955 31.700 -0.012 0.000 1.262 194 N N -1.704 116.915 118.700 -0.135 0.000 1.629 194 N HA -0.319 4.422 4.740 0.002 0.000 0.153 194 N C 1.033 176.311 175.510 -0.386 0.000 0.652 194 N CA 2.197 55.039 53.050 -0.346 0.000 1.156 194 N CB -1.973 36.286 38.487 -0.381 0.000 1.324 194 N HN 0.528 nan 8.380 nan 0.000 0.449 195 Y N 1.149 121.357 120.300 -0.153 0.000 2.466 195 Y HA 0.311 4.862 4.550 0.001 0.000 0.272 195 Y C 1.746 177.567 175.900 -0.132 0.000 1.169 195 Y CA -0.050 57.912 58.100 -0.231 0.000 1.285 195 Y CB 0.009 38.082 38.460 -0.644 0.000 1.078 195 Y HN 0.422 nan 8.280 nan 0.000 0.523 196 G N 0.205 109.026 108.800 0.034 0.000 2.321 196 G HA2 0.296 4.257 3.960 0.002 0.000 0.237 196 G HA3 0.296 4.257 3.960 0.002 0.000 0.237 196 G C 1.131 176.202 174.900 0.286 0.000 1.282 196 G CA 0.495 45.650 45.100 0.092 0.000 0.886 196 G HN 0.608 nan 8.290 nan 0.000 0.528 197 G N 2.127 111.130 108.800 0.339 0.000 2.253 197 G HA2 -0.270 3.691 3.960 0.002 0.000 0.251 197 G HA3 -0.270 3.691 3.960 0.002 0.000 0.251 197 G C 0.280 175.358 174.900 0.297 0.000 0.998 197 G CA 0.409 45.778 45.100 0.447 0.000 0.621 197 G HN 0.820 nan 8.290 nan 0.000 0.524 198 D N 1.258 121.839 120.400 0.302 0.000 2.414 198 D HA 0.571 5.212 4.640 0.002 0.000 0.242 198 D C 0.508 176.807 176.300 -0.001 0.000 1.129 198 D CA 1.170 55.300 54.000 0.215 0.000 0.885 198 D CB 1.318 42.306 40.800 0.314 0.000 1.198 198 D HN 0.887 nan 8.370 nan 0.000 0.437 199 A N 2.797 125.605 122.820 -0.019 0.000 2.319 199 A HA 0.465 4.786 4.320 0.002 0.000 0.310 199 A C -0.946 176.549 177.584 -0.147 0.000 1.152 199 A CA -0.640 51.283 52.037 -0.190 0.000 0.783 199 A CB 0.639 19.681 19.000 0.070 0.000 1.184 199 A HN 0.675 nan 8.150 nan 0.000 0.474 200 H N 0.942 119.685 119.070 -0.545 0.000 2.469 200 H HA 0.554 5.111 4.556 0.002 0.000 0.342 200 H C -1.494 173.537 175.328 -0.495 0.000 1.115 200 H CA -0.437 55.412 56.048 -0.332 0.000 1.204 200 H CB 1.771 31.428 29.762 -0.174 0.000 1.492 200 H HN 0.598 nan 8.280 nan 0.000 0.499 201 F N 0.995 120.836 119.950 -0.181 0.000 2.495 201 F HA 0.096 4.624 4.527 0.001 0.000 0.327 201 F C 0.316 175.931 175.800 -0.307 0.000 1.103 201 F CA -0.976 56.840 58.000 -0.306 0.000 0.949 201 F CB 1.410 39.966 39.000 -0.739 0.000 1.142 201 F HN 0.508 nan 8.300 nan 0.000 0.457 202 D N 2.274 122.387 120.400 -0.478 0.000 2.358 202 D HA -0.012 4.629 4.640 0.002 0.000 0.258 202 D C 0.377 176.756 176.300 0.132 0.000 1.223 202 D CA 0.371 53.913 54.000 -0.763 0.000 0.886 202 D CB 0.667 40.861 40.800 -1.010 0.000 1.120 202 D HN 0.455 nan 8.370 nan 0.000 0.482 203 D N 2.354 122.876 120.400 0.203 0.000 2.328 203 D HA -0.039 4.602 4.640 0.002 0.000 0.226 203 D C 0.179 176.552 176.300 0.123 0.000 1.066 203 D CA 0.084 54.280 54.000 0.326 0.000 0.861 203 D CB 0.353 41.330 40.800 0.294 0.000 0.912 203 D HN 0.400 nan 8.370 nan 0.000 0.521 204 D N 0.337 120.748 120.400 0.018 0.000 2.340 204 D HA -0.005 4.636 4.640 0.002 0.000 0.220 204 D C 0.288 176.503 176.300 -0.142 0.000 1.039 204 D CA 0.280 54.258 54.000 -0.038 0.000 0.866 204 D CB 0.523 41.313 40.800 -0.016 0.000 0.913 204 D HN 0.221 nan 8.370 nan 0.000 0.523 205 E N 0.110 120.141 120.200 -0.282 0.000 2.283 205 E HA 0.216 4.567 4.350 0.002 0.000 0.267 205 E C 0.035 176.321 176.600 -0.523 0.000 1.045 205 E CA -0.214 55.868 56.400 -0.530 0.000 0.884 205 E CB 0.832 29.859 29.700 -1.122 0.000 1.106 205 E HN -0.185 nan 8.360 nan 0.000 0.408 206 T N 2.068 116.385 114.554 -0.395 0.000 2.782 206 T HA 0.187 4.538 4.350 0.002 0.000 0.298 206 T C -0.352 174.173 174.700 -0.292 0.000 0.944 206 T CA -0.350 61.591 62.100 -0.265 0.000 1.001 206 T CB -0.317 68.451 68.868 -0.166 0.000 0.932 206 T HN 0.184 nan 8.240 nan 0.000 0.524 207 W N 2.903 124.209 121.300 0.011 0.000 2.315 207 W HA 0.472 5.133 4.660 0.002 0.000 0.316 207 W C 1.022 177.529 176.519 -0.020 0.000 1.211 207 W CA -0.645 56.707 57.345 0.012 0.000 1.201 207 W CB 0.846 30.307 29.460 0.002 0.000 1.184 207 W HN 0.593 nan 8.180 nan 0.000 0.544 208 T N -1.641 113.065 114.554 0.255 0.000 2.841 208 T HA 0.423 4.774 4.350 0.002 0.000 0.296 208 T C -0.160 174.617 174.700 0.129 0.000 1.166 208 T CA -1.050 61.123 62.100 0.123 0.000 1.007 208 T CB 1.529 70.419 68.868 0.037 0.000 1.253 208 T HN 0.129 nan 8.240 nan 0.000 0.511 209 S N 1.103 116.850 115.700 0.079 0.000 2.506 209 S HA 0.527 4.998 4.470 0.002 0.000 0.245 209 S C 0.374 175.025 174.600 0.085 0.000 1.088 209 S CA -0.309 57.941 58.200 0.083 0.000 1.099 209 S CB -0.757 62.468 63.200 0.041 0.000 0.805 209 S HN 1.049 nan 8.310 nan 0.000 0.461 210 S N 0.265 116.004 115.700 0.064 0.000 2.880 210 S HA 0.415 4.886 4.470 0.002 0.000 0.308 210 S C 0.810 175.307 174.600 -0.172 0.000 1.195 210 S CA -0.052 58.150 58.200 0.003 0.000 0.866 210 S CB 0.636 63.819 63.200 -0.029 0.000 1.254 210 S HN 0.165 nan 8.310 nan 0.000 0.571 211 S N -0.404 115.103 115.700 -0.323 0.000 2.562 211 S HA 0.234 4.704 4.470 0.002 0.000 0.221 211 S C 0.420 174.741 174.600 -0.465 0.000 0.975 211 S CA -0.076 57.667 58.200 -0.762 0.000 0.918 211 S CB -0.632 62.288 63.200 -0.467 0.000 0.772 211 S HN 0.606 nan 8.310 nan 0.000 0.531 212 K N 1.420 121.657 120.400 -0.272 0.000 2.118 212 K HA 0.517 4.838 4.320 0.002 0.000 0.264 212 K C 1.278 177.727 176.600 -0.252 0.000 1.000 212 K CA 0.199 56.353 56.287 -0.220 0.000 0.929 212 K CB 0.684 33.099 32.500 -0.142 0.000 1.021 212 K HN 0.244 nan 8.250 nan 0.000 0.463 213 G N 1.409 110.018 108.800 -0.318 0.000 2.634 213 G HA2 -0.323 3.638 3.960 0.002 0.000 0.309 213 G HA3 -0.323 3.638 3.960 0.002 0.000 0.309 213 G C -0.950 173.514 174.900 -0.727 0.000 1.265 213 G CA 0.132 44.961 45.100 -0.452 0.000 0.998 213 G HN 0.548 nan 8.290 nan 0.000 0.551 214 Y N 1.195 121.286 120.300 -0.348 0.000 2.335 214 Y HA 0.490 5.040 4.550 0.001 0.000 0.338 214 Y C 0.682 176.614 175.900 0.053 0.000 0.977 214 Y CA -0.782 57.081 58.100 -0.395 0.000 1.114 214 Y CB 1.496 39.512 38.460 -0.741 0.000 1.182 214 Y HN 0.563 nan 8.280 nan 0.000 0.463 215 N N 3.715 122.649 118.700 0.390 0.000 2.431 215 N HA -0.044 4.697 4.740 0.002 0.000 0.265 215 N C 0.733 176.530 175.510 0.478 0.000 1.184 215 N CA 0.118 53.429 53.050 0.435 0.000 0.943 215 N CB 0.907 39.711 38.487 0.528 0.000 1.080 215 N HN 0.822 nan 8.380 nan 0.000 0.477 216 L N 6.770 128.217 121.223 0.373 0.000 2.017 216 L HA -0.072 4.269 4.340 0.002 0.000 0.208 216 L C 1.954 178.803 176.870 -0.034 0.000 1.073 216 L CA 1.645 56.539 54.840 0.090 0.000 0.745 216 L CB -1.100 40.825 42.059 -0.224 0.000 0.894 216 L HN 0.657 nan 8.230 nan 0.000 0.432 217 F N -0.307 119.578 119.950 -0.108 0.000 2.091 217 F HA -0.287 4.240 4.527 0.001 0.000 0.299 217 F C 2.117 177.833 175.800 -0.140 0.000 1.103 217 F CA 2.157 60.059 58.000 -0.164 0.000 1.228 217 F CB -0.838 38.075 39.000 -0.144 0.000 0.984 217 F HN 0.188 nan 8.300 nan 0.000 0.477 218 L N 0.307 121.260 121.223 -0.449 0.000 2.017 218 L HA -0.124 4.217 4.340 0.002 0.000 0.208 218 L C 2.352 179.118 176.870 -0.173 0.000 1.073 218 L CA 1.795 56.334 54.840 -0.501 0.000 0.745 218 L CB -1.107 40.954 42.059 0.003 0.000 0.894 218 L HN 0.116 nan 8.230 nan 0.000 0.432 219 V N -0.032 119.954 119.914 0.121 0.000 2.343 219 V HA -0.263 3.858 4.120 0.002 0.000 0.247 219 V C 2.778 178.913 176.094 0.068 0.000 1.051 219 V CA 1.506 63.932 62.300 0.209 0.000 1.036 219 V CB -1.405 30.685 31.823 0.445 0.000 0.654 219 V HN 0.588 nan 8.190 nan 0.000 0.451 220 A N 0.185 122.957 122.820 -0.081 0.000 1.877 220 A HA -0.130 4.191 4.320 0.002 0.000 0.216 220 A C 2.473 179.583 177.584 -0.790 0.000 1.186 220 A CA 2.116 53.859 52.037 -0.490 0.000 0.620 220 A CB -0.883 17.826 19.000 -0.486 0.000 0.822 220 A HN 0.570 nan 8.150 nan 0.000 0.443 221 A N -0.738 121.763 122.820 -0.532 0.000 1.892 221 A HA -0.265 4.056 4.320 0.002 0.000 0.218 221 A C 2.032 179.658 177.584 0.071 0.000 1.188 221 A CA 2.328 54.181 52.037 -0.306 0.000 0.631 221 A CB -1.020 17.567 19.000 -0.688 0.000 0.822 221 A HN 0.839 nan 8.150 nan 0.000 0.447 222 H N -0.630 118.387 119.070 -0.090 0.000 2.293 222 H HA -0.098 4.459 4.556 0.002 0.000 0.300 222 H C 2.026 177.295 175.328 -0.098 0.000 1.082 222 H CA 1.842 57.891 56.048 0.001 0.000 1.308 222 H CB 0.056 29.836 29.762 0.030 0.000 1.375 222 H HN 0.381 nan 8.280 nan 0.000 0.495 223 E N 0.365 120.584 120.200 0.032 0.000 2.110 223 E HA -0.157 4.194 4.350 0.002 0.000 0.193 223 E C 2.292 178.907 176.600 0.024 0.000 0.988 223 E CA 0.938 57.328 56.400 -0.016 0.000 0.804 223 E CB -0.444 29.143 29.700 -0.187 0.000 0.745 223 E HN 0.629 nan 8.360 nan 0.000 0.458 224 F N 0.634 120.523 119.950 -0.102 0.000 2.269 224 F HA -0.091 4.437 4.527 0.001 0.000 0.301 224 F C 2.428 178.011 175.800 -0.362 0.000 1.082 224 F CA 0.242 58.124 58.000 -0.197 0.000 1.360 224 F CB -0.327 38.481 39.000 -0.320 0.000 1.041 224 F HN 0.135 nan 8.300 nan 0.000 0.512 225 G N 0.088 108.747 108.800 -0.236 0.000 2.476 225 G HA2 -0.267 3.694 3.960 0.002 0.000 0.218 225 G HA3 -0.267 3.694 3.960 0.002 0.000 0.218 225 G C 1.317 175.983 174.900 -0.391 0.000 1.164 225 G CA 0.949 45.687 45.100 -0.603 0.000 0.768 225 G HN 0.322 nan 8.290 nan 0.000 0.560 226 H N 0.795 119.745 119.070 -0.199 0.000 2.353 226 H HA -0.005 4.552 4.556 0.002 0.000 0.300 226 H C 3.054 178.341 175.328 -0.069 0.000 1.090 226 H CA 1.358 57.308 56.048 -0.163 0.000 1.327 226 H CB -0.604 29.047 29.762 -0.185 0.000 1.383 226 H HN 0.280 nan 8.280 nan 0.000 0.508 227 S N 0.516 116.294 115.700 0.131 0.000 2.402 227 S HA -0.094 4.377 4.470 0.002 0.000 0.233 227 S C 2.263 177.059 174.600 0.327 0.000 1.030 227 S CA 0.824 59.159 58.200 0.225 0.000 1.003 227 S CB -0.186 63.166 63.200 0.253 0.000 0.813 227 S HN 0.292 nan 8.310 nan 0.000 0.477 228 L N -0.233 121.097 121.223 0.178 0.000 2.509 228 L HA 0.237 4.578 4.340 0.002 0.000 0.222 228 L C 1.653 178.649 176.870 0.211 0.000 1.123 228 L CA 0.541 55.549 54.840 0.280 0.000 0.856 228 L CB -0.084 41.985 42.059 0.017 0.000 0.985 228 L HN 0.528 nan 8.230 nan 0.000 0.456 229 G N 0.007 108.837 108.800 0.050 0.000 2.164 229 G HA2 -0.161 3.800 3.960 0.002 0.000 0.154 229 G HA3 -0.161 3.800 3.960 0.002 0.000 0.154 229 G C -0.024 174.861 174.900 -0.025 0.000 1.014 229 G CA -0.658 44.437 45.100 -0.008 0.000 0.683 229 G HN 0.090 nan 8.290 nan 0.000 0.500 230 L N 1.119 122.311 121.223 -0.052 0.000 2.326 230 L HA 0.551 4.892 4.340 0.002 0.000 0.278 230 L C 0.490 177.370 176.870 0.017 0.000 1.092 230 L CA -0.751 54.056 54.840 -0.056 0.000 0.810 230 L CB 1.036 43.015 42.059 -0.135 0.000 1.153 230 L HN 0.098 nan 8.230 nan 0.000 0.439 231 D N 0.017 120.428 120.400 0.018 0.000 2.506 231 D HA 0.197 4.837 4.640 0.002 0.000 0.272 231 D C -0.269 176.065 176.300 0.056 0.000 1.214 231 D CA -0.439 53.577 54.000 0.026 0.000 1.067 231 D CB 0.619 41.418 40.800 -0.001 0.000 1.117 231 D HN 0.367 nan 8.370 nan 0.000 0.578 232 H N -0.633 118.551 119.070 0.190 0.000 2.790 232 H HA 0.233 4.789 4.556 0.001 0.000 0.358 232 H C 0.129 175.524 175.328 0.113 0.000 1.103 232 H CA 0.059 56.196 56.048 0.148 0.000 1.426 232 H CB 0.756 30.586 29.762 0.115 0.000 1.424 232 H HN 0.016 nan 8.280 nan 0.000 0.599 233 S N 1.072 116.952 115.700 0.299 0.000 2.617 233 S HA 0.124 4.595 4.470 0.002 0.000 0.283 233 S C 0.886 175.666 174.600 0.300 0.000 1.189 233 S CA -0.979 57.371 58.200 0.251 0.000 1.036 233 S CB 0.806 64.152 63.200 0.244 0.000 1.014 233 S HN 0.576 nan 8.310 nan 0.000 0.522 234 K N 1.559 122.109 120.400 0.250 0.000 2.426 234 K HA 0.121 4.442 4.320 0.002 0.000 0.193 234 K C -0.129 176.659 176.600 0.312 0.000 1.028 234 K CA 0.145 56.599 56.287 0.278 0.000 1.047 234 K CB -0.374 32.224 32.500 0.165 0.000 0.821 234 K HN 0.588 nan 8.250 nan 0.000 0.513 235 D N 2.168 122.708 120.400 0.232 0.000 2.325 235 D HA 0.062 4.703 4.640 0.002 0.000 0.251 235 D C -1.741 174.448 176.300 -0.184 0.000 1.196 235 D CA -2.307 51.722 54.000 0.048 0.000 0.866 235 D CB 1.544 42.371 40.800 0.044 0.000 1.101 235 D HN -0.126 nan 8.370 nan 0.000 0.476 236 P HA 0.010 nan 4.420 nan 0.000 0.226 236 P C 1.177 178.079 177.300 -0.662 0.000 1.153 236 P CA 0.557 62.868 63.100 -1.315 0.000 0.777 236 P CB 0.236 31.414 31.700 -0.869 0.000 0.794 237 G N -0.440 108.170 108.800 -0.317 0.000 2.712 237 G HA2 0.170 4.131 3.960 0.002 0.000 0.212 237 G HA3 0.170 4.131 3.960 0.002 0.000 0.212 237 G C 0.674 175.520 174.900 -0.089 0.000 1.142 237 G CA 0.296 45.290 45.100 -0.177 0.000 0.789 237 G HN 0.449 nan 8.290 nan 0.000 0.535 238 A N 0.018 122.824 122.820 -0.025 0.000 2.371 238 A HA 0.501 4.821 4.320 0.002 0.000 0.257 238 A C 1.387 179.069 177.584 0.164 0.000 1.089 238 A CA -0.489 51.600 52.037 0.087 0.000 0.794 238 A CB 0.654 19.748 19.000 0.157 0.000 1.029 238 A HN 0.326 nan 8.150 nan 0.000 0.488 239 L N 1.794 123.114 121.223 0.163 0.000 2.079 239 L HA -0.113 4.228 4.340 0.002 0.000 0.210 239 L C 1.673 178.767 176.870 0.374 0.000 1.081 239 L CA 1.981 56.967 54.840 0.244 0.000 0.752 239 L CB -0.351 41.845 42.059 0.228 0.000 0.896 239 L HN 0.661 nan 8.230 nan 0.000 0.433 240 M N -1.008 118.762 119.600 0.282 0.000 2.568 240 M HA 0.099 4.580 4.480 0.002 0.000 0.226 240 M C 0.125 176.704 176.300 0.464 0.000 1.148 240 M CA -0.474 54.958 55.300 0.219 0.000 1.007 240 M CB -1.330 31.313 32.600 0.073 0.000 1.651 240 M HN 0.101 nan 8.290 nan 0.000 0.488 241 F N 4.109 124.220 119.950 0.267 0.000 2.572 241 F HA 0.131 4.659 4.527 0.002 0.000 0.370 241 F C -1.258 174.635 175.800 0.156 0.000 1.103 241 F CA -1.565 56.538 58.000 0.171 0.000 1.286 241 F CB 0.645 39.700 39.000 0.092 0.000 1.105 241 F HN 0.031 nan 8.300 nan 0.000 0.583 242 P HA -0.034 nan 4.420 nan 0.000 0.233 242 P C -0.084 176.986 177.300 -0.383 0.000 1.167 242 P CA 1.313 63.986 63.100 -0.710 0.000 0.770 242 P CB 0.111 31.184 31.700 -1.045 0.000 0.837 243 I N -0.440 119.965 120.570 -0.274 0.000 2.354 243 I HA 0.208 4.379 4.170 0.002 0.000 0.292 243 I C 0.143 176.402 176.117 0.236 0.000 0.989 243 I CA -1.445 59.872 61.300 0.029 0.000 1.188 243 I CB 1.060 39.121 38.000 0.100 0.000 1.342 243 I HN -0.196 nan 8.210 nan 0.000 0.457 244 Y N 5.791 126.143 120.300 0.087 0.000 2.650 244 Y HA 0.108 4.659 4.550 0.002 0.000 0.331 244 Y C 0.540 176.558 175.900 0.196 0.000 1.165 244 Y CA 0.640 58.833 58.100 0.154 0.000 1.473 244 Y CB 0.598 39.190 38.460 0.220 0.000 1.224 244 Y HN 0.554 nan 8.280 nan 0.000 0.533 245 T N 7.045 121.508 114.554 -0.151 0.000 3.160 245 T HA 0.123 4.474 4.350 0.002 0.000 0.346 245 T C -1.472 173.108 174.700 -0.200 0.000 1.027 245 T CA -0.450 61.612 62.100 -0.062 0.000 1.287 245 T CB -0.704 68.182 68.868 0.031 0.000 0.997 245 T HN 0.590 nan 8.240 nan 0.000 0.518 246 Y N 4.061 124.133 120.300 -0.381 0.000 2.677 246 Y HA 0.174 4.725 4.550 0.002 0.000 0.335 246 Y C 2.002 177.843 175.900 -0.099 0.000 1.162 246 Y CA 1.250 59.200 58.100 -0.249 0.000 1.483 246 Y CB 0.987 39.389 38.460 -0.097 0.000 1.209 246 Y HN 0.761 nan 8.280 nan 0.000 0.528 247 T N 1.127 115.509 114.554 -0.287 0.000 2.985 247 T HA 0.073 4.424 4.350 0.002 0.000 0.266 247 T C 1.489 176.134 174.700 -0.091 0.000 1.076 247 T CA 0.542 62.546 62.100 -0.159 0.000 1.135 247 T CB -0.469 68.291 68.868 -0.181 0.000 0.890 247 T HN 1.301 nan 8.240 nan 0.000 0.480 248 G N 1.665 110.362 108.800 -0.172 0.000 2.198 248 G HA2 -0.254 3.707 3.960 0.002 0.000 0.257 248 G HA3 -0.254 3.707 3.960 0.002 0.000 0.257 248 G C -0.117 174.778 174.900 -0.008 0.000 1.042 248 G CA 0.249 45.406 45.100 0.095 0.000 0.791 248 G HN 0.699 nan 8.290 nan 0.000 0.502 249 K N -0.062 120.273 120.400 -0.108 0.000 2.107 249 K HA 0.549 4.870 4.320 0.002 0.000 0.251 249 K C 1.786 178.330 176.600 -0.093 0.000 1.012 249 K CA 0.184 56.416 56.287 -0.091 0.000 0.920 249 K CB 1.022 33.460 32.500 -0.103 0.000 1.033 249 K HN 0.204 nan 8.250 nan 0.000 0.478 250 S N 1.315 116.921 115.700 -0.158 0.000 2.343 250 S HA -0.123 4.348 4.470 0.002 0.000 0.219 250 S C 0.503 174.883 174.600 -0.365 0.000 1.033 250 S CA 0.975 58.980 58.200 -0.325 0.000 1.014 250 S CB -0.126 62.748 63.200 -0.542 0.000 0.915 250 S HN 0.520 nan 8.310 nan 0.000 0.435 251 H N -0.998 118.087 119.070 0.025 0.000 2.621 251 H HA 0.386 4.944 4.556 0.002 0.000 0.360 251 H C -1.187 174.185 175.328 0.074 0.000 1.163 251 H CA -0.966 55.114 56.048 0.053 0.000 1.194 251 H CB 0.759 30.539 29.762 0.029 0.000 1.649 251 H HN 0.381 nan 8.280 nan 0.000 0.532 252 F N 1.866 121.897 119.950 0.136 0.000 2.438 252 F HA 0.449 4.976 4.527 0.001 0.000 0.356 252 F C 0.001 175.838 175.800 0.062 0.000 1.099 252 F CA -0.464 57.597 58.000 0.102 0.000 1.185 252 F CB 0.419 39.571 39.000 0.252 0.000 1.115 252 F HN 0.536 nan 8.300 nan 0.000 0.526 253 M N 6.812 125.972 119.600 -0.733 0.000 2.259 253 M HA 0.564 5.045 4.480 0.002 0.000 0.304 253 M C -1.800 173.953 176.300 -0.912 0.000 1.019 253 M CA -1.084 53.870 55.300 -0.577 0.000 0.922 253 M CB 1.089 33.518 32.600 -0.285 0.000 1.600 253 M HN 0.726 nan 8.290 nan 0.000 0.433 254 L N 5.995 126.855 121.223 -0.604 0.000 2.500 254 L HA 0.547 4.888 4.340 0.002 0.000 0.272 254 L C -2.124 174.596 176.870 -0.250 0.000 1.149 254 L CA -1.143 53.455 54.840 -0.405 0.000 0.897 254 L CB 0.395 42.345 42.059 -0.181 0.000 1.178 254 L HN 0.655 nan 8.230 nan 0.000 0.473 255 P HA 0.083 nan 4.420 nan 0.000 0.269 255 P C 0.057 177.332 177.300 -0.041 0.000 1.215 255 P CA -0.224 62.807 63.100 -0.114 0.000 0.780 255 P CB 0.633 32.282 31.700 -0.086 0.000 0.898 256 D N 0.776 121.160 120.400 -0.027 0.000 2.149 256 D HA -0.207 4.434 4.640 0.002 0.000 0.198 256 D C 1.388 177.711 176.300 0.039 0.000 0.990 256 D CA 1.436 55.440 54.000 0.006 0.000 0.839 256 D CB -0.432 40.368 40.800 0.001 0.000 0.948 256 D HN 0.477 nan 8.370 nan 0.000 0.460 257 D N -0.291 120.133 120.400 0.040 0.000 2.133 257 D HA -0.162 4.479 4.640 0.002 0.000 0.195 257 D C 1.370 177.733 176.300 0.105 0.000 0.997 257 D CA 1.489 55.530 54.000 0.067 0.000 0.840 257 D CB 0.041 40.882 40.800 0.068 0.000 0.947 257 D HN 0.285 nan 8.370 nan 0.000 0.452 258 D N -0.583 119.892 120.400 0.125 0.000 2.234 258 D HA -0.070 4.571 4.640 0.002 0.000 0.205 258 D C 2.245 178.697 176.300 0.253 0.000 0.962 258 D CA 0.344 54.472 54.000 0.214 0.000 0.855 258 D CB 0.230 41.175 40.800 0.242 0.000 0.951 258 D HN 0.217 nan 8.370 nan 0.000 0.500 259 V N 1.768 121.780 119.914 0.164 0.000 2.307 259 V HA -0.251 3.870 4.120 0.002 0.000 0.245 259 V C 2.558 178.747 176.094 0.157 0.000 1.045 259 V CA 1.555 63.955 62.300 0.165 0.000 1.024 259 V CB -0.546 31.333 31.823 0.094 0.000 0.651 259 V HN 0.152 nan 8.190 nan 0.000 0.449 260 Q N 0.205 120.075 119.800 0.117 0.000 2.050 260 Q HA -0.139 4.202 4.340 0.002 0.000 0.202 260 Q C 2.431 178.495 176.000 0.106 0.000 0.980 260 Q CA 1.729 57.590 55.803 0.097 0.000 0.840 260 Q CB -0.644 28.137 28.738 0.071 0.000 0.898 260 Q HN 0.707 nan 8.270 nan 0.000 0.424 261 G N 1.390 110.262 108.800 0.119 0.000 2.491 261 G HA2 -0.285 3.676 3.960 0.002 0.000 0.218 261 G HA3 -0.285 3.676 3.960 0.002 0.000 0.218 261 G C 1.392 176.367 174.900 0.125 0.000 1.180 261 G CA 0.837 46.002 45.100 0.109 0.000 0.774 261 G HN 0.263 nan 8.290 nan 0.000 0.562 262 I N 0.526 121.220 120.570 0.207 0.000 2.394 262 I HA -0.050 4.121 4.170 0.002 0.000 0.251 262 I C 2.788 179.062 176.117 0.263 0.000 1.136 262 I CA 1.100 62.560 61.300 0.267 0.000 1.425 262 I CB -0.198 38.060 38.000 0.430 0.000 1.079 262 I HN 0.240 nan 8.210 nan 0.000 0.425 263 Q N -0.557 119.366 119.800 0.204 0.000 2.230 263 Q HA -0.134 4.207 4.340 0.002 0.000 0.202 263 Q C 2.260 178.317 176.000 0.096 0.000 0.963 263 Q CA 1.519 57.419 55.803 0.161 0.000 0.866 263 Q CB -0.164 28.652 28.738 0.130 0.000 0.931 263 Q HN 0.665 nan 8.270 nan 0.000 0.452 264 S N -0.060 115.679 115.700 0.065 0.000 2.453 264 S HA -0.037 4.434 4.470 0.002 0.000 0.231 264 S C 1.807 176.378 174.600 -0.049 0.000 1.005 264 S CA 0.531 58.740 58.200 0.015 0.000 0.949 264 S CB -0.132 63.076 63.200 0.014 0.000 0.774 264 S HN 0.268 nan 8.310 nan 0.000 0.510 265 L N -1.292 119.875 121.223 -0.094 0.000 2.168 265 L HA 0.300 4.641 4.340 0.002 0.000 0.203 265 L C 0.607 177.175 176.870 -0.504 0.000 1.078 265 L CA 0.536 55.159 54.840 -0.361 0.000 0.780 265 L CB -0.149 41.595 42.059 -0.525 0.000 0.939 265 L HN 0.290 nan 8.230 nan 0.000 0.451 266 Y N 0.000 120.340 120.300 0.067 0.000 2.660 266 Y HA 0.000 4.551 4.550 0.001 0.000 0.201 266 Y CA 0.000 58.144 58.100 0.074 0.000 1.940 266 Y CB 0.000 38.518 38.460 0.097 0.000 1.050 266 Y HN 0.000 nan 8.280 nan 0.000 0.758