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 2dwg_1_A DATA FIRST_RESID 83 DATA SEQUENCE MANERMNLMN MAKLSIKGLI ESALNLGRTL DSDYAPLQQF FVVMEHCLKH DATA SEQUENCE GLKAXXXXXX XNKSFWGPLE LVEKLVPEAA EITASVKDLP GLKTPVGRGR DATA SEQUENCE AWLRLALMQK KLSEYMKALI NKKELLSEFY EVNALMMEEE GAIIAGLLVG DATA SEQUENCE LNVIDANFCM KGEDL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 83 M HA 0.000 nan 4.480 nan 0.000 0.227 83 M C 0.000 176.364 176.300 0.107 0.000 1.140 83 M CA 0.000 55.371 55.300 0.118 0.000 0.988 83 M CB 0.000 32.652 32.600 0.087 0.000 1.302 84 A N 0.785 123.643 122.820 0.064 0.000 2.024 84 A HA -0.120 4.195 4.320 -0.008 0.000 0.220 84 A C 1.415 179.012 177.584 0.020 0.000 1.164 84 A CA 2.533 54.595 52.037 0.041 0.000 0.643 84 A CB -1.030 17.987 19.000 0.029 0.000 0.806 84 A HN 0.748 nan 8.150 nan 0.000 0.451 85 N N -0.856 117.857 118.700 0.022 0.000 2.305 85 N HA -0.020 4.715 4.740 -0.008 0.000 0.179 85 N C 1.614 177.119 175.510 -0.009 0.000 1.019 85 N CA 1.033 54.087 53.050 0.006 0.000 0.869 85 N CB -0.296 38.196 38.487 0.010 0.000 1.000 85 N HN 0.644 nan 8.380 nan 0.000 0.431 86 E N 1.009 121.215 120.200 0.010 0.000 2.267 86 E HA -0.162 4.183 4.350 -0.008 0.000 0.197 86 E C 1.514 178.028 176.600 -0.143 0.000 0.998 86 E CA 0.780 57.170 56.400 -0.016 0.000 0.830 86 E CB 0.177 29.927 29.700 0.084 0.000 0.751 86 E HN 0.301 nan 8.360 nan 0.000 0.491 87 R N -0.507 119.911 120.500 -0.136 0.000 2.073 87 R HA -0.016 4.319 4.340 -0.008 0.000 0.229 87 R C 2.352 178.577 176.300 -0.125 0.000 1.120 87 R CA 1.313 57.288 56.100 -0.208 0.000 0.967 87 R CB -0.125 30.116 30.300 -0.099 0.000 0.862 87 R HN 0.310 nan 8.270 nan 0.000 0.436 88 M N 0.282 119.841 119.600 -0.068 0.000 2.288 88 M HA -0.063 4.413 4.480 -0.008 0.000 0.266 88 M C 1.698 177.973 176.300 -0.042 0.000 1.072 88 M CA 0.924 56.197 55.300 -0.045 0.000 1.132 88 M CB -0.136 32.449 32.600 -0.025 0.000 1.386 88 M HN 0.088 nan 8.290 nan 0.000 0.432 89 N N 0.859 119.533 118.700 -0.044 0.000 2.120 89 N HA -0.106 4.630 4.740 -0.008 0.000 0.188 89 N C 1.728 177.217 175.510 -0.035 0.000 1.024 89 N CA 1.342 54.374 53.050 -0.031 0.000 0.852 89 N CB -0.211 38.261 38.487 -0.025 0.000 1.003 89 N HN 0.351 nan 8.380 nan 0.000 0.424 90 L N 0.627 121.810 121.223 -0.067 0.000 2.005 90 L HA -0.097 4.238 4.340 -0.008 0.000 0.207 90 L C 2.646 179.487 176.870 -0.048 0.000 1.072 90 L CA 0.845 55.647 54.840 -0.063 0.000 0.744 90 L CB -0.420 41.561 42.059 -0.130 0.000 0.895 90 L HN 0.188 nan 8.230 nan 0.000 0.433 91 M N 0.239 119.804 119.600 -0.059 0.000 2.082 91 M HA -0.265 4.210 4.480 -0.008 0.000 0.258 91 M C 2.003 178.292 176.300 -0.017 0.000 1.071 91 M CA 2.017 57.296 55.300 -0.036 0.000 1.103 91 M CB -0.332 32.246 32.600 -0.037 0.000 1.307 91 M HN 0.285 nan 8.290 nan 0.000 0.409 92 N N 0.306 118.996 118.700 -0.017 0.000 2.348 92 N HA -0.187 4.548 4.740 -0.008 0.000 0.185 92 N C 1.526 177.034 175.510 -0.003 0.000 1.019 92 N CA 1.486 54.531 53.050 -0.008 0.000 0.880 92 N CB -0.383 38.099 38.487 -0.009 0.000 0.965 92 N HN 0.413 nan 8.380 nan 0.000 0.437 93 M N 1.106 120.704 119.600 -0.004 0.000 2.115 93 M HA 0.081 4.556 4.480 -0.008 0.000 0.261 93 M C 2.034 178.339 176.300 0.009 0.000 1.079 93 M CA 1.098 56.399 55.300 0.002 0.000 1.143 93 M CB -0.685 31.918 32.600 0.004 0.000 1.332 93 M HN 0.100 nan 8.290 nan 0.000 0.421 94 A N 0.000 122.824 122.820 0.007 0.000 1.908 94 A HA -0.227 4.088 4.320 -0.008 0.000 0.218 94 A C 2.194 179.811 177.584 0.054 0.000 1.181 94 A CA 2.082 54.139 52.037 0.033 0.000 0.627 94 A CB -0.788 18.224 19.000 0.019 0.000 0.818 94 A HN 0.593 nan 8.150 nan 0.000 0.445 95 K N -0.624 119.793 120.400 0.028 0.000 2.063 95 K HA -0.081 4.235 4.320 -0.008 0.000 0.208 95 K C 1.894 178.504 176.600 0.017 0.000 1.048 95 K CA 1.470 57.770 56.287 0.021 0.000 0.928 95 K CB -0.363 32.142 32.500 0.008 0.000 0.713 95 K HN 0.494 nan 8.250 nan 0.000 0.442 96 L N 0.142 121.373 121.223 0.014 0.000 2.044 96 L HA -0.164 4.171 4.340 -0.008 0.000 0.205 96 L C 2.688 179.565 176.870 0.011 0.000 1.075 96 L CA 0.910 55.754 54.840 0.007 0.000 0.747 96 L CB -0.461 41.600 42.059 0.004 0.000 0.903 96 L HN 0.189 nan 8.230 nan 0.000 0.435 97 S N 0.372 116.091 115.700 0.032 0.000 2.353 97 S HA -0.195 4.271 4.470 -0.008 0.000 0.222 97 S C 2.001 176.622 174.600 0.036 0.000 1.035 97 S CA 1.382 59.612 58.200 0.051 0.000 1.025 97 S CB -0.270 62.996 63.200 0.110 0.000 0.902 97 S HN 0.273 nan 8.310 nan 0.000 0.440 98 I N 1.291 121.891 120.570 0.050 0.000 2.118 98 I HA -0.232 3.933 4.170 -0.008 0.000 0.241 98 I C 2.677 178.753 176.117 -0.068 0.000 1.070 98 I CA 1.845 63.116 61.300 -0.049 0.000 1.327 98 I CB -0.416 37.577 38.000 -0.012 0.000 1.034 98 I HN 0.355 nan 8.210 nan 0.000 0.405 99 K N 1.056 121.437 120.400 -0.031 0.000 2.147 99 K HA -0.132 4.183 4.320 -0.008 0.000 0.205 99 K C 1.990 178.573 176.600 -0.029 0.000 1.049 99 K CA 1.462 57.731 56.287 -0.030 0.000 0.936 99 K CB -0.232 32.258 32.500 -0.017 0.000 0.722 99 K HN 0.407 nan 8.250 nan 0.000 0.446 100 G N 0.722 109.506 108.800 -0.026 0.000 2.551 100 G HA2 -0.129 3.826 3.960 -0.008 0.000 0.216 100 G HA3 -0.129 3.826 3.960 -0.008 0.000 0.216 100 G C 1.246 176.130 174.900 -0.027 0.000 1.137 100 G CA 0.186 45.272 45.100 -0.024 0.000 0.798 100 G HN 0.257 nan 8.290 nan 0.000 0.536 101 L N 0.771 121.967 121.223 -0.045 0.000 2.084 101 L HA 0.284 4.619 4.340 -0.008 0.000 0.202 101 L C 2.585 179.449 176.870 -0.010 0.000 1.074 101 L CA 1.160 55.980 54.840 -0.035 0.000 0.757 101 L CB -0.572 41.404 42.059 -0.137 0.000 0.918 101 L HN 0.202 nan 8.230 nan 0.000 0.444 102 I N -0.238 120.297 120.570 -0.058 0.000 2.208 102 I HA -0.297 3.868 4.170 -0.008 0.000 0.245 102 I C 2.507 178.612 176.117 -0.020 0.000 1.097 102 I CA 1.719 62.989 61.300 -0.051 0.000 1.363 102 I CB -0.443 37.518 38.000 -0.064 0.000 1.051 102 I HN 0.454 nan 8.210 nan 0.000 0.413 103 E N 1.124 121.317 120.200 -0.012 0.000 2.007 103 E HA -0.211 4.135 4.350 -0.008 0.000 0.194 103 E C 2.302 178.915 176.600 0.023 0.000 0.999 103 E CA 1.884 58.283 56.400 -0.001 0.000 0.811 103 E CB 0.048 29.746 29.700 -0.004 0.000 0.762 103 E HN 0.302 nan 8.360 nan 0.000 0.450 104 S N 0.271 116.001 115.700 0.049 0.000 2.402 104 S HA -0.218 4.247 4.470 -0.008 0.000 0.233 104 S C 1.910 176.598 174.600 0.146 0.000 1.030 104 S CA 1.036 59.304 58.200 0.113 0.000 1.003 104 S CB -0.282 63.005 63.200 0.146 0.000 0.813 104 S HN 0.483 nan 8.310 nan 0.000 0.477 105 A N 1.212 124.094 122.820 0.102 0.000 1.929 105 A HA 0.084 4.399 4.320 -0.008 0.000 0.216 105 A C 2.057 179.620 177.584 -0.035 0.000 1.176 105 A CA 0.896 52.936 52.037 0.005 0.000 0.628 105 A CB -0.548 18.439 19.000 -0.021 0.000 0.816 105 A HN 0.463 nan 8.150 nan 0.000 0.444 106 L N -0.219 120.992 121.223 -0.019 0.000 2.093 106 L HA -0.162 4.173 4.340 -0.008 0.000 0.208 106 L C 2.203 179.060 176.870 -0.022 0.000 1.085 106 L CA 0.994 55.818 54.840 -0.027 0.000 0.755 106 L CB -0.667 41.379 42.059 -0.022 0.000 0.904 106 L HN 0.390 nan 8.230 nan 0.000 0.435 107 N N 0.218 118.914 118.700 -0.006 0.000 2.171 107 N HA -0.145 4.590 4.740 -0.008 0.000 0.184 107 N C 1.797 177.300 175.510 -0.011 0.000 1.021 107 N CA 0.978 54.026 53.050 -0.003 0.000 0.854 107 N CB -0.273 38.222 38.487 0.013 0.000 0.994 107 N HN 0.133 nan 8.380 nan 0.000 0.426 108 L N 0.254 121.469 121.223 -0.015 0.000 1.932 108 L HA -0.058 4.277 4.340 -0.008 0.000 0.217 108 L C 1.564 178.398 176.870 -0.060 0.000 1.077 108 L CA 2.714 57.529 54.840 -0.042 0.000 0.765 108 L CB -1.061 40.938 42.059 -0.099 0.000 0.888 108 L HN 0.465 nan 8.230 nan 0.000 0.433 109 G N -1.596 107.156 108.800 -0.081 0.000 2.238 109 G HA2 -0.255 3.701 3.960 -0.008 0.000 0.217 109 G HA3 -0.255 3.701 3.960 -0.008 0.000 0.217 109 G C 0.546 175.392 174.900 -0.090 0.000 0.996 109 G CA 0.276 45.331 45.100 -0.074 0.000 0.632 109 G HN 0.745 nan 8.290 nan 0.000 0.503 110 R N 0.338 120.769 120.500 -0.116 0.000 2.606 110 R HA 0.748 5.083 4.340 -0.008 0.000 0.249 110 R C -0.240 175.961 176.300 -0.165 0.000 1.127 110 R CA -0.054 55.972 56.100 -0.123 0.000 1.133 110 R CB 0.349 30.580 30.300 -0.115 0.000 1.243 110 R HN 0.034 nan 8.270 nan 0.000 0.558 111 T N 1.385 115.846 114.554 -0.155 0.000 2.899 111 T HA 0.293 4.638 4.350 -0.008 0.000 0.295 111 T C 0.286 174.843 174.700 -0.238 0.000 1.033 111 T CA -0.494 61.498 62.100 -0.181 0.000 1.084 111 T CB 0.506 69.284 68.868 -0.150 0.000 0.979 111 T HN 0.280 nan 8.240 nan 0.000 0.532 112 L N 2.289 123.343 121.223 -0.282 0.000 2.375 112 L HA 0.614 4.949 4.340 -0.008 0.000 0.268 112 L C 0.144 176.809 176.870 -0.342 0.000 1.058 112 L CA -0.990 53.662 54.840 -0.314 0.000 0.803 112 L CB 1.026 42.911 42.059 -0.290 0.000 1.212 112 L HN 0.754 nan 8.230 nan 0.000 0.451 113 D N -1.677 118.591 120.400 -0.220 0.000 2.801 113 D HA 0.240 4.875 4.640 -0.008 0.000 0.277 113 D C 0.013 176.379 176.300 0.110 0.000 1.125 113 D CA -0.562 53.316 54.000 -0.205 0.000 1.102 113 D CB 0.801 41.562 40.800 -0.065 0.000 1.400 113 D HN 0.366 nan 8.370 nan 0.000 0.601 114 S N -1.467 114.428 115.700 0.325 0.000 2.763 114 S HA 0.152 4.618 4.470 -0.008 0.000 0.237 114 S C -0.193 174.567 174.600 0.266 0.000 0.966 114 S CA -0.346 58.130 58.200 0.460 0.000 1.017 114 S CB -0.393 63.052 63.200 0.409 0.000 0.780 114 S HN 0.376 nan 8.310 nan 0.000 0.476 115 D N -0.169 120.366 120.400 0.225 0.000 2.454 115 D HA 0.092 4.727 4.640 -0.008 0.000 0.219 115 D C -0.381 176.051 176.300 0.221 0.000 1.081 115 D CA -0.057 54.048 54.000 0.175 0.000 0.867 115 D CB 0.067 40.942 40.800 0.125 0.000 1.054 115 D HN 0.466 nan 8.370 nan 0.000 0.500 116 Y N 2.545 122.903 120.300 0.097 0.000 2.713 116 Y HA 0.163 4.707 4.550 -0.009 0.000 0.341 116 Y C 1.387 177.345 175.900 0.096 0.000 1.167 116 Y CA -0.730 57.416 58.100 0.077 0.000 1.503 116 Y CB 0.499 38.998 38.460 0.064 0.000 1.199 116 Y HN -0.077 nan 8.280 nan 0.000 0.525 117 A N 7.445 130.189 122.820 -0.127 0.000 1.892 117 A HA -0.152 4.164 4.320 -0.008 0.000 0.218 117 A C -0.294 177.152 177.584 -0.230 0.000 1.188 117 A CA 1.649 53.601 52.037 -0.142 0.000 0.631 117 A CB -1.637 17.285 19.000 -0.130 0.000 0.822 117 A HN 0.686 nan 8.150 nan 0.000 0.447 118 P HA -0.119 nan 4.420 nan 0.000 0.219 118 P C 1.446 178.651 177.300 -0.158 0.000 1.146 118 P CA 0.698 63.564 63.100 -0.390 0.000 0.808 118 P CB 0.026 31.342 31.700 -0.640 0.000 0.779 119 L N -0.534 120.654 121.223 -0.058 0.000 2.095 119 L HA -0.072 4.263 4.340 -0.008 0.000 0.204 119 L C 2.254 179.237 176.870 0.188 0.000 1.080 119 L CA 1.795 56.714 54.840 0.132 0.000 0.759 119 L CB -1.338 40.960 42.059 0.398 0.000 0.914 119 L HN -0.083 nan 8.230 nan 0.000 0.439 120 Q N -1.124 118.821 119.800 0.240 0.000 2.135 120 Q HA -0.257 4.078 4.340 -0.008 0.000 0.204 120 Q C 2.159 178.247 176.000 0.147 0.000 0.981 120 Q CA 1.474 57.440 55.803 0.272 0.000 0.856 120 Q CB -0.244 28.591 28.738 0.161 0.000 0.902 120 Q HN 0.552 nan 8.270 nan 0.000 0.425 121 Q N 0.071 119.905 119.800 0.056 0.000 2.045 121 Q HA -0.203 4.133 4.340 -0.008 0.000 0.206 121 Q C 1.996 177.989 176.000 -0.011 0.000 0.991 121 Q CA 1.478 57.283 55.803 0.003 0.000 0.851 121 Q CB -0.377 28.351 28.738 -0.017 0.000 0.911 121 Q HN 0.358 nan 8.270 nan 0.000 0.418 122 F N 0.667 120.524 119.950 -0.155 0.000 2.043 122 F HA -0.279 4.243 4.527 -0.008 0.000 0.297 122 F C 2.036 177.722 175.800 -0.191 0.000 1.121 122 F CA 1.718 59.581 58.000 -0.229 0.000 1.199 122 F CB -0.928 37.840 39.000 -0.386 0.000 0.968 122 F HN 0.030 nan 8.300 nan 0.000 0.478 123 F N -0.154 119.660 119.950 -0.227 0.000 2.120 123 F HA -0.280 4.245 4.527 -0.003 0.000 0.300 123 F C 2.374 177.960 175.800 -0.356 0.000 1.095 123 F CA 1.381 59.177 58.000 -0.339 0.000 1.249 123 F CB -1.009 37.935 39.000 -0.093 0.000 0.995 123 F HN -0.118 nan 8.300 nan 0.000 0.480 124 V N -0.432 119.418 119.914 -0.106 0.000 2.237 124 V HA -0.273 3.842 4.120 -0.008 0.000 0.245 124 V C 2.256 178.065 176.094 -0.475 0.000 1.046 124 V CA 1.614 63.754 62.300 -0.267 0.000 1.007 124 V CB -0.736 30.954 31.823 -0.221 0.000 0.638 124 V HN 0.147 nan 8.190 nan 0.000 0.445 125 V N -0.564 119.126 119.914 -0.374 0.000 2.231 125 V HA -0.397 3.718 4.120 -0.008 0.000 0.248 125 V C 2.433 178.347 176.094 -0.300 0.000 1.054 125 V CA 2.776 64.895 62.300 -0.302 0.000 1.015 125 V CB -0.703 31.016 31.823 -0.173 0.000 0.638 125 V HN 0.569 nan 8.190 nan 0.000 0.444 126 M N 0.141 119.478 119.600 -0.439 0.000 2.116 126 M HA -0.273 4.202 4.480 -0.008 0.000 0.255 126 M C 2.075 178.177 176.300 -0.330 0.000 1.075 126 M CA 2.307 57.342 55.300 -0.442 0.000 1.087 126 M CB -0.697 31.442 32.600 -0.768 0.000 1.340 126 M HN 0.463 nan 8.290 nan 0.000 0.402 127 E N -1.629 118.337 120.200 -0.390 0.000 2.153 127 E HA -0.229 4.116 4.350 -0.008 0.000 0.194 127 E C 1.764 178.193 176.600 -0.285 0.000 0.988 127 E CA 1.356 57.432 56.400 -0.541 0.000 0.811 127 E CB -0.201 29.222 29.700 -0.463 0.000 0.746 127 E HN 0.763 nan 8.360 nan 0.000 0.466 128 H N -1.587 117.358 119.070 -0.207 0.000 2.462 128 H HA -0.035 4.516 4.556 -0.008 0.000 0.292 128 H C 2.060 177.357 175.328 -0.051 0.000 1.049 128 H CA 0.716 56.705 56.048 -0.099 0.000 1.334 128 H CB 0.270 29.992 29.762 -0.067 0.000 1.404 128 H HN 0.307 nan 8.280 nan 0.000 0.544 129 C N 0.218 119.535 119.300 0.029 0.000 2.467 129 C HA -0.016 4.440 4.460 -0.008 0.000 0.279 129 C C 2.504 177.541 174.990 0.078 0.000 1.347 129 C CA 0.374 59.399 59.018 0.012 0.000 1.748 129 C CB -0.616 27.098 27.740 -0.044 0.000 1.977 129 C HN 0.484 nan 8.230 nan 0.000 0.501 130 L N 0.285 121.536 121.223 0.046 0.000 2.270 130 L HA 0.012 4.347 4.340 -0.008 0.000 0.210 130 L C 2.480 179.560 176.870 0.349 0.000 1.104 130 L CA 1.074 56.038 54.840 0.206 0.000 0.804 130 L CB -0.463 41.660 42.059 0.107 0.000 0.937 130 L HN 0.293 nan 8.230 nan 0.000 0.450 131 K N -1.041 119.470 120.400 0.185 0.000 2.296 131 K HA -0.070 4.246 4.320 -0.008 0.000 0.200 131 K C 0.806 177.550 176.600 0.239 0.000 1.048 131 K CA 0.182 56.603 56.287 0.222 0.000 0.966 131 K CB 0.003 32.598 32.500 0.158 0.000 0.754 131 K HN 0.207 nan 8.250 nan 0.000 0.466 132 H N -0.287 118.880 119.070 0.163 0.000 2.742 132 H HA 0.092 4.643 4.556 -0.008 0.000 0.302 132 H C 0.796 176.267 175.328 0.239 0.000 1.069 132 H CA 1.503 57.633 56.048 0.138 0.000 1.446 132 H CB 0.915 30.719 29.762 0.071 0.000 1.462 132 H HN 0.442 nan 8.280 nan 0.000 0.499 133 G N 4.737 113.406 108.800 -0.219 0.000 2.313 133 G HA2 -0.241 3.714 3.960 -0.008 0.000 0.215 133 G HA3 -0.241 3.714 3.960 -0.008 0.000 0.215 133 G C 0.456 175.428 174.900 0.120 0.000 1.023 133 G CA -0.003 45.095 45.100 -0.004 0.000 0.626 133 G HN 0.638 nan 8.290 nan 0.000 0.503 134 L N 1.898 123.178 121.223 0.095 0.000 2.653 134 L HA 0.086 4.421 4.340 -0.008 0.000 0.288 134 L C 1.184 178.026 176.870 -0.047 0.000 1.243 134 L CA 0.611 55.390 54.840 -0.102 0.000 0.906 134 L CB 0.193 42.201 42.059 -0.086 0.000 1.154 134 L HN 0.262 nan 8.230 nan 0.000 0.498 135 K N 2.322 122.690 120.400 -0.054 0.000 2.138 135 K HA 0.512 4.827 4.320 -0.008 0.000 0.251 135 K C 0.192 176.776 176.600 -0.026 0.000 1.015 135 K CA -0.600 55.668 56.287 -0.032 0.000 0.917 135 K CB 0.803 33.281 32.500 -0.037 0.000 1.021 135 K HN 0.692 nan 8.250 nan 0.000 0.485 145 K N 1.329 121.735 120.400 0.011 0.000 2.367 145 K HA 0.285 4.600 4.320 -0.008 0.000 0.195 145 K C 0.347 176.931 176.600 -0.027 0.000 1.060 145 K CA 0.350 56.647 56.287 0.017 0.000 1.022 145 K CB 0.330 32.834 32.500 0.007 0.000 0.894 145 K HN 0.589 nan 8.250 nan 0.000 0.540 146 S N 0.438 116.122 115.700 -0.027 0.000 3.630 146 S HA -0.259 4.206 4.470 -0.008 0.000 0.634 146 S C 0.654 175.225 174.600 -0.048 0.000 2.333 146 S CA 0.781 58.977 58.200 -0.006 0.000 2.607 146 S CB -1.367 61.837 63.200 0.006 0.000 0.329 146 S HN 0.408 nan 8.310 nan 0.000 1.712 147 F N 0.987 120.936 119.950 -0.003 0.000 2.724 147 F HA 0.257 4.781 4.527 -0.005 0.000 0.297 147 F C 1.698 177.499 175.800 0.002 0.000 1.200 147 F CA 0.954 58.946 58.000 -0.014 0.000 1.468 147 F CB -0.611 38.439 39.000 0.084 0.000 1.116 147 F HN 0.523 nan 8.300 nan 0.000 0.599 148 W N 1.638 122.523 121.300 -0.690 0.000 2.443 148 W HA 0.049 4.708 4.660 -0.003 0.000 0.296 148 W C 2.101 178.281 176.519 -0.565 0.000 1.202 148 W CA 0.968 57.915 57.345 -0.663 0.000 1.312 148 W CB -0.492 28.627 29.460 -0.569 0.000 1.120 148 W HN 0.187 nan 8.180 nan 0.000 0.536 149 G N 1.596 110.014 108.800 -0.637 0.000 2.476 149 G HA2 -0.303 3.652 3.960 -0.008 0.000 0.218 149 G HA3 -0.303 3.652 3.960 -0.008 0.000 0.218 149 G C -0.953 173.098 174.900 -1.414 0.000 1.164 149 G CA 1.310 45.822 45.100 -0.980 0.000 0.768 149 G HN 0.225 nan 8.290 nan 0.000 0.560 150 P HA -0.025 nan 4.420 nan 0.000 0.218 150 P C 1.990 178.948 177.300 -0.570 0.000 1.148 150 P CA 0.719 63.278 63.100 -0.902 0.000 0.822 150 P CB -0.075 31.456 31.700 -0.282 0.000 0.784 151 L N -0.731 120.097 121.223 -0.659 0.000 2.109 151 L HA -0.099 4.236 4.340 -0.008 0.000 0.207 151 L C 2.349 178.526 176.870 -1.155 0.000 1.086 151 L CA 1.297 55.605 54.840 -0.887 0.000 0.760 151 L CB -0.974 40.502 42.059 -0.971 0.000 0.910 151 L HN 0.007 nan 8.230 nan 0.000 0.437 152 E N 0.376 119.762 120.200 -1.356 0.000 2.130 152 E HA -0.288 4.057 4.350 -0.008 0.000 0.196 152 E C 2.154 178.397 176.600 -0.595 0.000 0.998 152 E CA 1.296 57.016 56.400 -1.133 0.000 0.806 152 E CB -0.194 28.852 29.700 -1.090 0.000 0.738 152 E HN 0.248 nan 8.360 nan 0.000 0.459 153 L N 0.761 121.699 121.223 -0.474 0.000 2.013 153 L HA -0.226 4.109 4.340 -0.008 0.000 0.212 153 L C 2.291 179.060 176.870 -0.169 0.000 1.073 153 L CA 1.387 56.095 54.840 -0.221 0.000 0.753 153 L CB -0.539 41.459 42.059 -0.102 0.000 0.890 153 L HN -0.049 nan 8.230 nan 0.000 0.432 154 V N 0.776 120.568 119.914 -0.204 0.000 2.242 154 V HA -0.453 3.662 4.120 -0.008 0.000 0.257 154 V C 2.573 178.615 176.094 -0.088 0.000 1.073 154 V CA 2.489 64.729 62.300 -0.100 0.000 1.058 154 V CB -1.236 30.562 31.823 -0.041 0.000 0.664 154 V HN 0.804 nan 8.190 nan 0.000 0.451 155 E N 0.319 120.462 120.200 -0.094 0.000 2.331 155 E HA -0.260 4.085 4.350 -0.008 0.000 0.199 155 E C 1.930 178.509 176.600 -0.035 0.000 1.008 155 E CA 1.543 57.911 56.400 -0.052 0.000 0.843 155 E CB -0.341 29.348 29.700 -0.017 0.000 0.761 155 E HN 0.629 nan 8.360 nan 0.000 0.507 156 K N 0.360 120.733 120.400 -0.046 0.000 2.243 156 K HA 0.082 4.398 4.320 -0.008 0.000 0.201 156 K C 1.969 178.568 176.600 -0.002 0.000 1.051 156 K CA 0.748 57.020 56.287 -0.024 0.000 0.970 156 K CB 0.145 32.626 32.500 -0.031 0.000 0.755 156 K HN 0.209 nan 8.250 nan 0.000 0.465 157 L N 0.171 121.396 121.223 0.004 0.000 2.253 157 L HA 0.079 4.415 4.340 -0.008 0.000 0.205 157 L C 0.487 177.386 176.870 0.048 0.000 1.078 157 L CA 0.301 55.160 54.840 0.031 0.000 0.805 157 L CB 0.437 42.524 42.059 0.046 0.000 0.963 157 L HN -0.172 nan 8.230 nan 0.000 0.459 158 V N 0.583 120.520 119.914 0.039 0.000 2.327 158 V HA 0.219 4.334 4.120 -0.008 0.000 0.272 158 V C -1.821 174.295 176.094 0.036 0.000 1.019 158 V CA -0.864 61.479 62.300 0.071 0.000 0.814 158 V CB 1.174 33.087 31.823 0.151 0.000 1.040 158 V HN -0.052 nan 8.190 nan 0.000 0.440 159 P HA -0.193 nan 4.420 nan 0.000 0.223 159 P C 1.437 178.767 177.300 0.051 0.000 1.140 159 P CA 1.136 64.258 63.100 0.037 0.000 0.783 159 P CB 0.447 32.170 31.700 0.038 0.000 0.759 160 E N -0.155 120.095 120.200 0.084 0.000 2.208 160 E HA -0.071 4.274 4.350 -0.008 0.000 0.193 160 E C 1.376 178.044 176.600 0.114 0.000 0.988 160 E CA 0.569 57.042 56.400 0.120 0.000 0.828 160 E CB -0.331 29.481 29.700 0.188 0.000 0.763 160 E HN 0.102 nan 8.360 nan 0.000 0.478 161 A N 0.105 122.924 122.820 -0.002 0.000 2.359 161 A HA 0.366 4.681 4.320 -0.008 0.000 0.240 161 A C 1.649 179.253 177.584 0.034 0.000 1.306 161 A CA 0.646 52.602 52.037 -0.135 0.000 0.898 161 A CB -0.223 18.368 19.000 -0.681 0.000 0.956 161 A HN 0.338 nan 8.150 nan 0.000 0.497 162 A N -0.371 122.480 122.820 0.053 0.000 1.975 162 A HA 0.091 4.406 4.320 -0.008 0.000 0.215 162 A C 1.828 179.467 177.584 0.092 0.000 1.170 162 A CA 1.348 53.427 52.037 0.070 0.000 0.656 162 A CB -0.135 18.893 19.000 0.048 0.000 0.821 162 A HN 0.417 nan 8.150 nan 0.000 0.449 163 E N 0.342 120.591 120.200 0.081 0.000 2.072 163 E HA -0.113 4.232 4.350 -0.008 0.000 0.190 163 E C 1.922 178.578 176.600 0.092 0.000 0.982 163 E CA 1.416 57.862 56.400 0.076 0.000 0.803 163 E CB -0.414 29.321 29.700 0.059 0.000 0.755 163 E HN 0.821 nan 8.360 nan 0.000 0.453 164 I N -1.939 118.682 120.570 0.086 0.000 2.676 164 I HA -0.083 4.082 4.170 -0.008 0.000 0.259 164 I C 1.487 177.758 176.117 0.257 0.000 1.194 164 I CA 1.176 62.517 61.300 0.069 0.000 1.473 164 I CB -0.282 37.641 38.000 -0.129 0.000 1.096 164 I HN -0.125 nan 8.210 nan 0.000 0.443 165 T N 1.201 115.988 114.554 0.388 0.000 2.985 165 T HA 0.201 4.546 4.350 -0.008 0.000 0.266 165 T C 1.974 176.862 174.700 0.314 0.000 1.076 165 T CA 1.167 63.585 62.100 0.530 0.000 1.135 165 T CB 0.033 69.126 68.868 0.375 0.000 0.890 165 T HN 0.572 nan 8.240 nan 0.000 0.480 166 A N 0.798 123.737 122.820 0.198 0.000 2.081 166 A HA 0.161 4.476 4.320 -0.008 0.000 0.214 166 A C 2.420 180.071 177.584 0.112 0.000 1.158 166 A CA 0.729 52.845 52.037 0.132 0.000 0.724 166 A CB -0.275 18.780 19.000 0.091 0.000 0.826 166 A HN 0.380 nan 8.150 nan 0.000 0.463 167 S N -0.257 115.514 115.700 0.117 0.000 2.436 167 S HA -0.075 4.391 4.470 -0.008 0.000 0.228 167 S C 1.896 176.535 174.600 0.066 0.000 1.014 167 S CA 1.381 59.628 58.200 0.078 0.000 0.950 167 S CB -0.193 63.045 63.200 0.063 0.000 0.784 167 S HN 0.750 nan 8.310 nan 0.000 0.504 168 V N 0.576 120.553 119.914 0.105 0.000 2.725 168 V HA 0.179 4.294 4.120 -0.008 0.000 0.247 168 V C 0.625 176.708 176.094 -0.019 0.000 1.058 168 V CA 0.270 62.585 62.300 0.026 0.000 1.080 168 V CB -0.676 31.157 31.823 0.017 0.000 0.713 168 V HN 0.416 nan 8.190 nan 0.000 0.465 169 K N 0.186 120.630 120.400 0.073 0.000 2.098 169 K HA 0.401 4.717 4.320 -0.008 0.000 0.258 169 K C 0.190 176.817 176.600 0.045 0.000 0.973 169 K CA 0.099 56.423 56.287 0.061 0.000 0.898 169 K CB 1.381 33.996 32.500 0.192 0.000 1.057 169 K HN 0.038 nan 8.250 nan 0.000 0.447 170 D N -0.325 120.089 120.400 0.022 0.000 3.006 170 D HA -0.160 4.475 4.640 -0.008 0.000 0.205 170 D C -0.910 175.391 176.300 0.002 0.000 1.075 170 D CA 0.681 54.690 54.000 0.015 0.000 1.000 170 D CB -0.580 40.236 40.800 0.028 0.000 1.097 170 D HN 0.523 nan 8.370 nan 0.000 0.426 171 L N 0.712 121.928 121.223 -0.011 0.000 2.319 171 L HA 0.428 4.763 4.340 -0.008 0.000 0.280 171 L C -1.256 175.598 176.870 -0.026 0.000 1.099 171 L CA -1.005 53.824 54.840 -0.017 0.000 0.828 171 L CB 0.959 43.002 42.059 -0.028 0.000 1.150 171 L HN -0.284 nan 8.230 nan 0.000 0.442 172 P HA -0.157 nan 4.420 nan 0.000 0.215 172 P C 1.305 178.588 177.300 -0.029 0.000 1.163 172 P CA 1.894 64.982 63.100 -0.020 0.000 0.894 172 P CB 0.034 31.726 31.700 -0.013 0.000 0.791 173 G N -0.317 108.464 108.800 -0.032 0.000 2.480 173 G HA2 -0.168 3.787 3.960 -0.008 0.000 0.216 173 G HA3 -0.168 3.787 3.960 -0.008 0.000 0.216 173 G C 0.273 175.139 174.900 -0.056 0.000 1.200 173 G CA 0.359 45.435 45.100 -0.039 0.000 0.782 173 G HN 0.153 nan 8.290 nan 0.000 0.554 174 L N 1.427 122.605 121.223 -0.075 0.000 2.565 174 L HA 0.222 4.557 4.340 -0.008 0.000 0.275 174 L C 1.323 178.129 176.870 -0.105 0.000 1.137 174 L CA 0.611 55.385 54.840 -0.111 0.000 0.915 174 L CB 1.080 43.047 42.059 -0.153 0.000 1.232 174 L HN 0.219 nan 8.230 nan 0.000 0.473 175 K N 0.238 120.580 120.400 -0.097 0.000 2.365 175 K HA 0.121 4.437 4.320 -0.008 0.000 0.195 175 K C 0.583 177.126 176.600 -0.095 0.000 1.079 175 K CA 0.261 56.501 56.287 -0.079 0.000 0.979 175 K CB 0.394 32.862 32.500 -0.054 0.000 0.929 175 K HN 0.661 nan 8.250 nan 0.000 0.523 176 T N -0.416 114.065 114.554 -0.120 0.000 2.845 176 T HA 0.219 4.564 4.350 -0.008 0.000 0.288 176 T C -2.299 172.266 174.700 -0.225 0.000 0.980 176 T CA -2.012 60.009 62.100 -0.131 0.000 1.071 176 T CB 1.674 70.479 68.868 -0.105 0.000 0.941 176 T HN -0.259 nan 8.240 nan 0.000 0.487 177 P HA -0.091 nan 4.420 nan 0.000 0.216 177 P C 1.678 178.688 177.300 -0.483 0.000 1.150 177 P CA 0.474 63.399 63.100 -0.292 0.000 0.837 177 P CB -0.010 31.653 31.700 -0.062 0.000 0.786 178 V N -0.201 119.519 119.914 -0.324 0.000 2.358 178 V HA -0.151 3.964 4.120 -0.008 0.000 0.246 178 V C 2.588 178.495 176.094 -0.311 0.000 1.047 178 V CA 2.471 64.565 62.300 -0.342 0.000 1.035 178 V CB -1.869 29.915 31.823 -0.064 0.000 0.658 178 V HN 0.169 nan 8.190 nan 0.000 0.452 179 G N 0.022 108.672 108.800 -0.251 0.000 2.442 179 G HA2 -0.246 3.709 3.960 -0.008 0.000 0.219 179 G HA3 -0.246 3.709 3.960 -0.008 0.000 0.219 179 G C 1.731 176.424 174.900 -0.346 0.000 1.141 179 G CA 0.729 45.696 45.100 -0.223 0.000 0.763 179 G HN 0.457 nan 8.290 nan 0.000 0.554 180 R N 0.128 120.278 120.500 -0.584 0.000 2.075 180 R HA -0.012 4.323 4.340 -0.008 0.000 0.232 180 R C 2.948 178.669 176.300 -0.966 0.000 1.126 180 R CA 0.965 56.542 56.100 -0.871 0.000 0.963 180 R CB -0.755 28.708 30.300 -1.396 0.000 0.858 180 R HN 0.341 nan 8.270 nan 0.000 0.435 181 G N 1.626 109.834 108.800 -0.987 0.000 2.446 181 G HA2 -0.296 3.660 3.960 -0.008 0.000 0.217 181 G HA3 -0.296 3.660 3.960 -0.008 0.000 0.217 181 G C 1.432 176.385 174.900 0.088 0.000 1.168 181 G CA 0.708 45.538 45.100 -0.451 0.000 0.771 181 G HN 0.259 nan 8.290 nan 0.000 0.551 182 R N 0.650 121.187 120.500 0.062 0.000 2.082 182 R HA -0.036 4.299 4.340 -0.008 0.000 0.234 182 R C 3.060 179.301 176.300 -0.099 0.000 1.136 182 R CA 1.356 57.494 56.100 0.063 0.000 0.935 182 R CB -0.643 29.651 30.300 -0.011 0.000 0.842 182 R HN 0.334 nan 8.270 nan 0.000 0.430 183 A N 0.561 123.290 122.820 -0.152 0.000 1.948 183 A HA -0.229 4.087 4.320 -0.008 0.000 0.220 183 A C 1.930 179.478 177.584 -0.060 0.000 1.177 183 A CA 1.477 53.413 52.037 -0.167 0.000 0.636 183 A CB -0.891 18.015 19.000 -0.156 0.000 0.815 183 A HN 0.608 nan 8.150 nan 0.000 0.449 184 W N 0.521 121.737 121.300 -0.140 0.000 2.354 184 W HA -0.158 4.494 4.660 -0.013 0.000 0.315 184 W C 1.903 178.476 176.519 0.091 0.000 1.206 184 W CA 1.996 59.359 57.345 0.031 0.000 1.290 184 W CB -0.381 29.198 29.460 0.198 0.000 1.152 184 W HN 0.269 nan 8.180 nan 0.000 0.489 185 L N 0.194 121.628 121.223 0.353 0.000 2.079 185 L HA -0.249 4.086 4.340 -0.008 0.000 0.210 185 L C 2.598 179.507 176.870 0.065 0.000 1.081 185 L CA 1.695 56.698 54.840 0.272 0.000 0.752 185 L CB -0.877 41.396 42.059 0.356 0.000 0.896 185 L HN -0.017 nan 8.230 nan 0.000 0.433 186 R N -0.221 120.101 120.500 -0.296 0.000 2.075 186 R HA -0.085 4.250 4.340 -0.008 0.000 0.232 186 R C 2.316 178.526 176.300 -0.151 0.000 1.126 186 R CA 1.028 56.803 56.100 -0.542 0.000 0.963 186 R CB -0.281 29.328 30.300 -1.152 0.000 0.858 186 R HN 0.306 nan 8.270 nan 0.000 0.435 187 L N 0.029 121.167 121.223 -0.143 0.000 2.046 187 L HA -0.134 4.201 4.340 -0.008 0.000 0.208 187 L C 2.633 179.457 176.870 -0.075 0.000 1.077 187 L CA 1.269 56.068 54.840 -0.069 0.000 0.747 187 L CB -0.595 41.394 42.059 -0.116 0.000 0.896 187 L HN 0.261 nan 8.230 nan 0.000 0.432 188 A N -0.309 122.391 122.820 -0.200 0.000 1.969 188 A HA -0.170 4.145 4.320 -0.008 0.000 0.218 188 A C 2.222 179.792 177.584 -0.023 0.000 1.169 188 A CA 1.080 53.011 52.037 -0.175 0.000 0.635 188 A CB -0.556 18.224 19.000 -0.367 0.000 0.810 188 A HN 0.338 nan 8.150 nan 0.000 0.445 189 L N -0.838 120.455 121.223 0.117 0.000 2.201 189 L HA 0.024 4.360 4.340 -0.008 0.000 0.212 189 L C 2.063 179.041 176.870 0.179 0.000 1.105 189 L CA 1.614 56.580 54.840 0.210 0.000 0.775 189 L CB -0.719 41.619 42.059 0.465 0.000 0.913 189 L HN 0.460 nan 8.230 nan 0.000 0.440 190 M N -1.264 118.456 119.600 0.200 0.000 2.562 190 M HA -0.122 4.353 4.480 -0.008 0.000 0.257 190 M C 1.533 177.864 176.300 0.051 0.000 1.099 190 M CA 0.952 56.344 55.300 0.153 0.000 1.099 190 M CB 0.117 32.833 32.600 0.194 0.000 1.427 190 M HN 0.316 nan 8.290 nan 0.000 0.489 191 Q N -0.056 119.753 119.800 0.015 0.000 2.282 191 Q HA 0.084 4.419 4.340 -0.008 0.000 0.206 191 Q C -0.087 175.875 176.000 -0.063 0.000 0.878 191 Q CA 0.038 55.827 55.803 -0.023 0.000 0.944 191 Q CB 0.581 29.302 28.738 -0.028 0.000 1.100 191 Q HN 0.319 nan 8.270 nan 0.000 0.509 192 K N 0.302 120.666 120.400 -0.060 0.000 3.129 192 K HA -0.170 4.145 4.320 -0.008 0.000 0.273 192 K C 0.136 176.642 176.600 -0.156 0.000 1.123 192 K CA 0.437 56.674 56.287 -0.082 0.000 0.800 192 K CB -0.692 31.769 32.500 -0.066 0.000 1.238 192 K HN 0.006 nan 8.250 nan 0.000 0.492 193 K N 0.253 120.495 120.400 -0.264 0.000 2.373 193 K HA 0.136 4.451 4.320 -0.008 0.000 0.202 193 K C 1.412 177.629 176.600 -0.638 0.000 1.025 193 K CA -0.127 55.816 56.287 -0.574 0.000 1.115 193 K CB 0.317 32.245 32.500 -0.954 0.000 0.858 193 K HN 0.086 nan 8.250 nan 0.000 0.525 194 L N 1.794 122.869 121.223 -0.247 0.000 1.989 194 L HA -0.220 4.115 4.340 -0.008 0.000 0.211 194 L C 2.223 179.104 176.870 0.017 0.000 1.071 194 L CA 2.178 56.995 54.840 -0.037 0.000 0.749 194 L CB -0.785 41.340 42.059 0.108 0.000 0.890 194 L HN 0.222 nan 8.230 nan 0.000 0.431 195 S N -1.691 114.002 115.700 -0.012 0.000 2.402 195 S HA -0.229 4.236 4.470 -0.008 0.000 0.229 195 S C 1.917 176.531 174.600 0.022 0.000 1.021 195 S CA 1.094 59.309 58.200 0.025 0.000 0.974 195 S CB -0.622 62.581 63.200 0.004 0.000 0.800 195 S HN 0.627 nan 8.310 nan 0.000 0.484 196 E N 0.007 120.171 120.200 -0.060 0.000 2.072 196 E HA -0.171 4.174 4.350 -0.008 0.000 0.191 196 E C 1.618 178.307 176.600 0.148 0.000 0.985 196 E CA 1.234 57.623 56.400 -0.018 0.000 0.801 196 E CB -0.255 29.369 29.700 -0.126 0.000 0.750 196 E HN 0.645 nan 8.360 nan 0.000 0.452 197 Y N -0.032 120.342 120.300 0.123 0.000 2.263 197 Y HA -0.095 4.450 4.550 -0.008 0.000 0.292 197 Y C 2.314 178.324 175.900 0.182 0.000 1.130 197 Y CA 0.738 58.949 58.100 0.185 0.000 1.179 197 Y CB -0.464 38.169 38.460 0.288 0.000 0.998 197 Y HN 0.160 nan 8.280 nan 0.000 0.532 198 M N 0.090 119.879 119.600 0.315 0.000 2.175 198 M HA -0.153 4.322 4.480 -0.008 0.000 0.264 198 M C 1.864 178.254 176.300 0.150 0.000 1.063 198 M CA 1.395 56.828 55.300 0.222 0.000 1.119 198 M CB -0.974 31.737 32.600 0.184 0.000 1.377 198 M HN 0.182 nan 8.290 nan 0.000 0.415 199 K N 0.085 120.562 120.400 0.129 0.000 2.211 199 K HA -0.016 4.299 4.320 -0.008 0.000 0.203 199 K C 1.947 178.607 176.600 0.099 0.000 1.050 199 K CA 1.209 57.551 56.287 0.093 0.000 0.945 199 K CB -0.117 32.426 32.500 0.072 0.000 0.732 199 K HN 0.279 nan 8.250 nan 0.000 0.451 200 A N 0.774 123.675 122.820 0.135 0.000 2.067 200 A HA 0.005 4.321 4.320 -0.008 0.000 0.217 200 A C 1.911 179.561 177.584 0.109 0.000 1.156 200 A CA 0.742 52.853 52.037 0.124 0.000 0.683 200 A CB -0.194 18.901 19.000 0.158 0.000 0.808 200 A HN 0.129 nan 8.150 nan 0.000 0.455 201 L N -0.227 121.068 121.223 0.120 0.000 2.209 201 L HA 0.014 4.349 4.340 -0.008 0.000 0.207 201 L C 2.336 179.255 176.870 0.082 0.000 1.094 201 L CA 1.063 55.967 54.840 0.106 0.000 0.790 201 L CB -0.321 41.811 42.059 0.121 0.000 0.932 201 L HN 0.623 nan 8.230 nan 0.000 0.447 202 I N -3.845 116.763 120.570 0.064 0.000 3.251 202 I HA -0.033 4.132 4.170 -0.008 0.000 0.277 202 I C 1.591 177.732 176.117 0.041 0.000 1.268 202 I CA 0.870 62.192 61.300 0.036 0.000 1.449 202 I CB -0.333 37.680 38.000 0.022 0.000 1.083 202 I HN 0.119 nan 8.210 nan 0.000 0.464 203 N N 1.588 120.320 118.700 0.052 0.000 2.398 203 N HA 0.035 4.770 4.740 -0.008 0.000 0.188 203 N C -0.072 175.466 175.510 0.047 0.000 1.122 203 N CA 0.455 53.533 53.050 0.047 0.000 0.866 203 N CB 0.368 38.885 38.487 0.051 0.000 0.970 203 N HN 0.161 nan 8.380 nan 0.000 0.462 204 K N 0.448 120.881 120.400 0.055 0.000 2.954 204 K HA 0.199 4.515 4.320 -0.008 0.000 0.171 204 K C -0.026 176.611 176.600 0.063 0.000 1.079 204 K CA -0.157 56.163 56.287 0.055 0.000 0.908 204 K CB 0.816 33.352 32.500 0.061 0.000 1.142 204 K HN 0.102 nan 8.250 nan 0.000 0.613 205 K N 0.881 121.312 120.400 0.051 0.000 2.362 205 K HA -0.131 4.184 4.320 -0.008 0.000 0.200 205 K C 1.587 178.219 176.600 0.053 0.000 1.046 205 K CA 1.000 57.321 56.287 0.056 0.000 0.952 205 K CB 0.426 32.950 32.500 0.040 0.000 0.753 205 K HN 0.389 nan 8.250 nan 0.000 0.466 206 E N 1.384 121.606 120.200 0.037 0.000 2.216 206 E HA -0.137 4.208 4.350 -0.008 0.000 0.192 206 E C 1.777 178.384 176.600 0.011 0.000 0.988 206 E CA 0.827 57.238 56.400 0.018 0.000 0.834 206 E CB -0.224 29.482 29.700 0.009 0.000 0.772 206 E HN 0.308 nan 8.360 nan 0.000 0.479 207 L N -0.016 121.228 121.223 0.035 0.000 2.162 207 L HA 0.021 4.357 4.340 -0.008 0.000 0.205 207 L C 2.432 179.353 176.870 0.084 0.000 1.086 207 L CA 0.268 55.131 54.840 0.038 0.000 0.778 207 L CB -0.261 41.838 42.059 0.066 0.000 0.928 207 L HN 0.082 nan 8.230 nan 0.000 0.446 208 L N 0.114 121.434 121.223 0.161 0.000 2.610 208 L HA -0.015 4.320 4.340 -0.008 0.000 0.232 208 L C 2.304 179.340 176.870 0.275 0.000 1.149 208 L CA 0.930 55.963 54.840 0.322 0.000 0.872 208 L CB -0.371 41.859 42.059 0.286 0.000 0.992 208 L HN 0.244 nan 8.230 nan 0.000 0.447 209 S N -2.597 113.161 115.700 0.096 0.000 2.603 209 S HA -0.050 4.416 4.470 -0.008 0.000 0.220 209 S C 1.589 176.148 174.600 -0.069 0.000 0.967 209 S CA 0.413 58.643 58.200 0.050 0.000 0.920 209 S CB -0.264 62.948 63.200 0.020 0.000 0.773 209 S HN 0.622 nan 8.310 nan 0.000 0.529 210 E N -0.377 119.671 120.200 -0.253 0.000 2.472 210 E HA 0.149 4.494 4.350 -0.008 0.000 0.196 210 E C 0.251 176.474 176.600 -0.630 0.000 1.033 210 E CA 0.266 56.374 56.400 -0.487 0.000 0.886 210 E CB 0.140 29.418 29.700 -0.703 0.000 0.944 210 E HN 0.634 nan 8.360 nan 0.000 0.492 211 F N -1.241 118.653 119.950 -0.092 0.000 2.667 211 F HA 0.257 4.779 4.527 -0.007 0.000 0.288 211 F C 0.155 175.714 175.800 -0.402 0.000 1.086 211 F CA -0.148 57.685 58.000 -0.278 0.000 1.297 211 F CB 0.288 39.052 39.000 -0.393 0.000 1.059 211 F HN -0.140 nan 8.300 nan 0.000 0.624 212 Y N 0.748 121.145 120.300 0.161 0.000 2.487 212 Y HA 0.427 4.973 4.550 -0.007 0.000 0.337 212 Y C 0.598 176.520 175.900 0.038 0.000 1.076 212 Y CA -1.516 56.642 58.100 0.097 0.000 1.115 212 Y CB 0.743 39.270 38.460 0.113 0.000 1.235 212 Y HN -0.248 nan 8.280 nan 0.000 0.468 213 E N 0.695 121.008 120.200 0.189 0.000 2.371 213 E HA 0.045 4.390 4.350 -0.008 0.000 0.257 213 E C 1.326 177.984 176.600 0.097 0.000 1.134 213 E CA 0.104 56.559 56.400 0.092 0.000 0.919 213 E CB 1.337 31.063 29.700 0.043 0.000 1.025 213 E HN 0.657 nan 8.360 nan 0.000 0.438 214 V N 0.096 120.044 119.914 0.058 0.000 2.453 214 V HA -0.305 3.810 4.120 -0.008 0.000 0.252 214 V C 0.872 176.998 176.094 0.053 0.000 1.068 214 V CA 2.326 64.656 62.300 0.049 0.000 1.070 214 V CB -0.822 31.020 31.823 0.031 0.000 0.664 214 V HN 0.629 nan 8.190 nan 0.000 0.461 215 N N 0.621 119.356 118.700 0.059 0.000 2.401 215 N HA 0.565 5.301 4.740 -0.008 0.000 0.264 215 N C 0.022 175.602 175.510 0.116 0.000 1.238 215 N CA 0.286 53.378 53.050 0.070 0.000 0.889 215 N CB 0.297 38.820 38.487 0.060 0.000 1.196 215 N HN 0.751 nan 8.380 nan 0.000 0.511 216 A N 0.081 122.973 122.820 0.121 0.000 2.332 216 A HA 0.320 4.635 4.320 -0.008 0.000 0.258 216 A C 1.235 178.913 177.584 0.156 0.000 1.087 216 A CA -0.673 51.478 52.037 0.190 0.000 0.802 216 A CB 0.196 19.327 19.000 0.218 0.000 1.042 216 A HN 0.440 nan 8.150 nan 0.000 0.489 217 L N 0.736 122.105 121.223 0.243 0.000 2.081 217 L HA -0.192 4.144 4.340 -0.008 0.000 0.212 217 L C 2.015 178.832 176.870 -0.087 0.000 1.080 217 L CA 1.686 56.528 54.840 0.003 0.000 0.754 217 L CB -0.145 41.856 42.059 -0.097 0.000 0.893 217 L HN 0.718 nan 8.230 nan 0.000 0.433 218 M N -1.408 118.049 119.600 -0.238 0.000 2.349 218 M HA -0.074 4.402 4.480 -0.008 0.000 0.266 218 M C 1.864 178.041 176.300 -0.205 0.000 1.076 218 M CA 1.130 56.229 55.300 -0.335 0.000 1.126 218 M CB -0.438 31.683 32.600 -0.798 0.000 1.392 218 M HN 0.345 nan 8.290 nan 0.000 0.440 219 M N -0.573 118.941 119.600 -0.143 0.000 2.541 219 M HA 0.089 4.564 4.480 -0.008 0.000 0.252 219 M C 0.660 176.956 176.300 -0.006 0.000 1.125 219 M CA 0.627 55.908 55.300 -0.033 0.000 1.091 219 M CB -0.315 32.303 32.600 0.031 0.000 1.420 219 M HN 0.049 nan 8.290 nan 0.000 0.486 220 E N -0.107 120.086 120.200 -0.012 0.000 2.664 220 E HA 0.138 4.484 4.350 -0.008 0.000 0.245 220 E C 0.479 177.074 176.600 -0.008 0.000 1.016 220 E CA -0.231 56.169 56.400 0.001 0.000 0.963 220 E CB 0.696 30.404 29.700 0.014 0.000 1.360 220 E HN 0.137 nan 8.360 nan 0.000 0.472 221 E N 0.214 120.412 120.200 -0.004 0.000 2.285 221 E HA -0.139 4.207 4.350 -0.008 0.000 0.194 221 E C 0.980 177.574 176.600 -0.011 0.000 0.997 221 E CA 0.675 57.072 56.400 -0.005 0.000 0.845 221 E CB 0.250 29.950 29.700 -0.000 0.000 0.782 221 E HN 0.311 nan 8.360 nan 0.000 0.491 222 E N -0.291 119.898 120.200 -0.019 0.000 2.153 222 E HA -0.109 4.236 4.350 -0.008 0.000 0.194 222 E C 1.817 178.400 176.600 -0.028 0.000 0.988 222 E CA 1.165 57.548 56.400 -0.028 0.000 0.811 222 E CB -0.377 29.294 29.700 -0.048 0.000 0.746 222 E HN 0.386 nan 8.360 nan 0.000 0.466 223 G N 0.271 109.050 108.800 -0.035 0.000 2.448 223 G HA2 -0.141 3.814 3.960 -0.008 0.000 0.218 223 G HA3 -0.141 3.814 3.960 -0.008 0.000 0.218 223 G C 1.593 176.487 174.900 -0.010 0.000 1.135 223 G CA 0.653 45.731 45.100 -0.037 0.000 0.784 223 G HN 0.378 nan 8.290 nan 0.000 0.543 224 A N 0.994 123.811 122.820 -0.005 0.000 1.929 224 A HA 0.130 4.446 4.320 -0.008 0.000 0.216 224 A C 2.296 179.887 177.584 0.011 0.000 1.176 224 A CA 0.989 53.030 52.037 0.008 0.000 0.628 224 A CB -0.195 18.809 19.000 0.007 0.000 0.816 224 A HN 0.250 nan 8.150 nan 0.000 0.444 225 I N 0.333 120.906 120.570 0.006 0.000 2.179 225 I HA -0.236 3.929 4.170 -0.008 0.000 0.242 225 I C 2.437 178.563 176.117 0.016 0.000 1.088 225 I CA 1.323 62.628 61.300 0.007 0.000 1.357 225 I CB -1.332 36.669 38.000 0.001 0.000 1.051 225 I HN 0.300 nan 8.210 nan 0.000 0.409 226 I N 1.176 121.757 120.570 0.018 0.000 2.163 226 I HA -0.280 3.885 4.170 -0.008 0.000 0.243 226 I C 2.771 178.920 176.117 0.054 0.000 1.085 226 I CA 1.496 62.818 61.300 0.036 0.000 1.347 226 I CB -0.528 37.490 38.000 0.029 0.000 1.044 226 I HN 0.136 nan 8.210 nan 0.000 0.408 227 A N 0.872 123.722 122.820 0.049 0.000 1.972 227 A HA -0.128 4.188 4.320 -0.008 0.000 0.219 227 A C 2.401 180.012 177.584 0.045 0.000 1.169 227 A CA 1.931 54.005 52.037 0.061 0.000 0.635 227 A CB -1.302 17.733 19.000 0.059 0.000 0.810 227 A HN 0.493 nan 8.150 nan 0.000 0.446 228 G N -0.668 108.151 108.800 0.031 0.000 2.430 228 G HA2 -0.004 3.952 3.960 -0.008 0.000 0.216 228 G HA3 -0.004 3.952 3.960 -0.008 0.000 0.216 228 G C 1.475 176.384 174.900 0.014 0.000 1.146 228 G CA 0.765 45.877 45.100 0.020 0.000 0.793 228 G HN 0.427 nan 8.290 nan 0.000 0.537 229 L N 0.102 121.337 121.223 0.020 0.000 2.179 229 L HA 0.169 4.504 4.340 -0.008 0.000 0.208 229 L C 2.443 179.316 176.870 0.005 0.000 1.096 229 L CA 0.186 55.032 54.840 0.011 0.000 0.779 229 L CB -0.271 41.800 42.059 0.020 0.000 0.922 229 L HN 0.144 nan 8.230 nan 0.000 0.443 230 L N -0.300 120.941 121.223 0.031 0.000 2.651 230 L HA -0.142 4.193 4.340 -0.008 0.000 0.236 230 L C 2.054 178.913 176.870 -0.020 0.000 1.173 230 L CA 0.189 55.044 54.840 0.025 0.000 0.843 230 L CB -0.413 41.703 42.059 0.095 0.000 0.964 230 L HN 0.143 nan 8.230 nan 0.000 0.454 231 V N -0.431 119.471 119.914 -0.020 0.000 2.871 231 V HA -0.061 4.054 4.120 -0.008 0.000 0.256 231 V C 2.452 178.517 176.094 -0.049 0.000 1.082 231 V CA 1.482 63.763 62.300 -0.032 0.000 1.105 231 V CB -0.393 31.418 31.823 -0.020 0.000 0.713 231 V HN 0.563 nan 8.190 nan 0.000 0.473 232 G N -0.035 108.731 108.800 -0.057 0.000 2.484 232 G HA2 -0.099 3.856 3.960 -0.008 0.000 0.218 232 G HA3 -0.099 3.856 3.960 -0.008 0.000 0.218 232 G C 1.362 176.203 174.900 -0.098 0.000 1.130 232 G CA 0.205 45.264 45.100 -0.069 0.000 0.784 232 G HN 0.511 nan 8.290 nan 0.000 0.543 233 L N 0.863 122.008 121.223 -0.130 0.000 2.610 233 L HA 0.088 4.423 4.340 -0.008 0.000 0.232 233 L C 1.708 178.511 176.870 -0.112 0.000 1.149 233 L CA -0.077 54.661 54.840 -0.169 0.000 0.872 233 L CB -0.203 41.700 42.059 -0.261 0.000 0.992 233 L HN 0.103 nan 8.230 nan 0.000 0.447 234 N N -0.446 118.203 118.700 -0.085 0.000 2.515 234 N HA -0.064 4.671 4.740 -0.008 0.000 0.185 234 N C 1.345 176.818 175.510 -0.062 0.000 1.109 234 N CA 0.633 53.642 53.050 -0.069 0.000 0.903 234 N CB 0.687 39.138 38.487 -0.060 0.000 0.969 234 N HN 0.165 nan 8.380 nan 0.000 0.450 235 V N 0.944 120.817 119.914 -0.067 0.000 3.376 235 V HA 0.213 4.329 4.120 -0.008 0.000 0.313 235 V C -0.451 175.601 176.094 -0.069 0.000 1.393 235 V CA -0.001 62.262 62.300 -0.061 0.000 1.125 235 V CB -0.125 31.666 31.823 -0.055 0.000 1.037 235 V HN -0.067 nan 8.190 nan 0.000 0.440 236 I N 1.446 121.968 120.570 -0.079 0.000 2.339 236 I HA 0.503 4.669 4.170 -0.008 0.000 0.290 236 I C -0.642 175.428 176.117 -0.078 0.000 0.994 236 I CA -0.436 60.812 61.300 -0.087 0.000 1.191 236 I CB 1.251 39.190 38.000 -0.102 0.000 1.343 236 I HN 0.119 nan 8.210 nan 0.000 0.458 237 D N 5.852 126.196 120.400 -0.093 0.000 2.274 237 D HA 0.652 5.288 4.640 -0.008 0.000 0.239 237 D C -0.054 176.164 176.300 -0.137 0.000 1.104 237 D CA 0.034 53.977 54.000 -0.096 0.000 0.840 237 D CB 2.088 42.831 40.800 -0.095 0.000 1.100 237 D HN 0.666 nan 8.370 nan 0.000 0.477 238 A N 2.779 125.513 122.820 -0.144 0.000 2.479 238 A HA 0.754 5.069 4.320 -0.008 0.000 0.296 238 A C -0.819 176.543 177.584 -0.370 0.000 1.121 238 A CA -0.725 51.132 52.037 -0.299 0.000 0.743 238 A CB 1.785 20.629 19.000 -0.260 0.000 1.323 238 A HN 0.445 nan 8.150 nan 0.000 0.415 239 N N 0.448 118.753 118.700 -0.659 0.000 2.752 239 N HA 0.248 4.984 4.740 -0.008 0.000 0.268 239 N C -2.081 173.146 175.510 -0.472 0.000 1.190 239 N CA -0.183 52.615 53.050 -0.421 0.000 0.897 239 N CB 0.643 39.010 38.487 -0.201 0.000 1.515 239 N HN 0.381 nan 8.380 nan 0.000 0.567 240 F N 1.980 121.943 119.950 0.022 0.000 2.883 240 F HA 0.375 4.897 4.527 -0.008 0.000 0.312 240 F C 0.662 176.463 175.800 0.002 0.000 1.246 240 F CA -0.646 57.364 58.000 0.016 0.000 1.238 240 F CB -0.021 38.984 39.000 0.010 0.000 1.195 240 F HN 0.354 nan 8.300 nan 0.000 0.526 241 C N 0.608 119.973 119.300 0.109 0.000 2.913 241 C HA 0.595 5.050 4.460 -0.008 0.000 0.246 241 C C 0.152 175.165 174.990 0.039 0.000 1.857 241 C CA -0.715 58.348 59.018 0.075 0.000 1.690 241 C CB -1.370 26.407 27.740 0.062 0.000 3.235 241 C HN 0.585 nan 8.230 nan 0.000 0.475 242 M N 1.403 121.024 119.600 0.035 0.000 2.575 242 M HA 0.474 4.949 4.480 -0.008 0.000 0.284 242 M C 0.126 176.438 176.300 0.021 0.000 1.253 242 M CA -0.093 55.218 55.300 0.019 0.000 0.861 242 M CB 2.324 34.925 32.600 0.002 0.000 1.733 242 M HN 0.304 nan 8.290 nan 0.000 0.462 243 K N -1.103 119.306 120.400 0.015 0.000 1.429 243 K HA 0.082 4.397 4.320 -0.008 0.000 0.089 243 K C 0.205 176.811 176.600 0.010 0.000 2.304 243 K CA 0.108 56.404 56.287 0.014 0.000 1.024 243 K CB -0.164 32.347 32.500 0.019 0.000 2.538 243 K HN 0.750 nan 8.250 nan 0.000 0.354 244 G N 2.263 111.068 108.800 0.009 0.000 2.663 244 G HA2 0.358 4.314 3.960 -0.008 0.000 0.320 244 G HA3 0.358 4.314 3.960 -0.008 0.000 0.320 244 G C -0.068 174.835 174.900 0.004 0.000 0.937 244 G CA 0.133 45.236 45.100 0.006 0.000 1.332 244 G HN 0.264 nan 8.290 nan 0.000 0.461 245 E N 1.550 121.752 120.200 0.003 0.000 3.442 245 E HA -0.375 3.970 4.350 -0.008 0.000 0.345 245 E C 1.445 178.044 176.600 -0.001 0.000 1.218 245 E CA 2.233 58.633 56.400 0.001 0.000 1.674 245 E CB -0.395 29.306 29.700 0.001 0.000 1.582 245 E HN 0.585 nan 8.360 nan 0.000 0.332 246 D N -2.582 117.818 120.400 -0.001 0.000 2.653 246 D HA -0.185 4.450 4.640 -0.008 0.000 0.184 246 D C -0.090 176.208 176.300 -0.003 0.000 0.993 246 D CA 1.569 55.568 54.000 -0.002 0.000 1.027 246 D CB -1.035 39.763 40.800 -0.003 0.000 1.089 246 D HN 0.225 nan 8.370 nan 0.000 0.447 247 L N 0.000 121.221 121.223 -0.004 0.000 2.949 247 L HA 0.000 4.335 4.340 -0.008 0.000 0.249 247 L CA 0.000 54.837 54.840 -0.005 0.000 0.813 247 L CB 0.000 42.056 42.059 -0.006 0.000 0.961 247 L HN 0.000 nan 8.230 nan 0.000 0.502