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 2hxr_1_A DATA FIRST_RESID 92 DATA SEQUENCE SLRIAVTPTF TSYFIGPLXA DFYARYPSIT LQLQEXSQEK IEDXLCRDEL DATA SEQUENCE DVGIAFAPVH SPELEAIPLL TESLALVVAQ HHPLAVHEQV ALSRLHDEKL DATA SEQUENCE VLLSAEFATR EQIDHYCEKA GLHPQVVIEA NSISAVLELI RRTSLSTLLP DATA SEQUENCE AAIATQHDGL KAISLAPPLL ERTAVLLRRK NSWQTAAAKA FLHXALDKCA 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 92 S HA 0.000 nan 4.470 nan 0.000 0.327 92 S C 0.000 174.579 174.600 -0.036 0.000 1.055 92 S CA 0.000 58.202 58.200 0.003 0.000 1.107 92 S CB 0.000 63.200 63.200 -0.001 0.000 0.593 93 L N 3.217 124.402 121.223 -0.062 0.000 2.433 93 L HA 0.391 4.731 4.340 0.000 0.000 0.275 93 L C 0.212 176.961 176.870 -0.201 0.000 1.128 93 L CA 0.676 55.417 54.840 -0.165 0.000 0.875 93 L CB 0.027 41.914 42.059 -0.287 0.000 1.171 93 L HN 0.363 nan 8.230 nan 0.000 0.463 94 R N 6.373 126.762 120.500 -0.185 0.000 2.215 94 R HA 0.568 4.908 4.340 0.000 0.000 0.336 94 R C -0.907 175.261 176.300 -0.219 0.000 0.996 94 R CA -0.337 55.664 56.100 -0.164 0.000 0.847 94 R CB 0.856 31.095 30.300 -0.102 0.000 1.127 94 R HN 0.588 nan 8.270 nan 0.000 0.465 95 I N 1.773 122.200 120.570 -0.238 0.000 2.530 95 I HA 0.612 4.782 4.170 0.000 0.000 0.297 95 I C -0.198 175.839 176.117 -0.134 0.000 1.011 95 I CA -0.863 60.285 61.300 -0.253 0.000 1.107 95 I CB 2.136 39.910 38.000 -0.376 0.000 1.285 95 I HN 0.582 nan 8.210 nan 0.000 0.436 96 A N 5.515 128.274 122.820 -0.101 0.000 2.414 96 A HA 0.895 5.215 4.320 0.000 0.000 0.306 96 A C -0.916 176.645 177.584 -0.039 0.000 1.054 96 A CA -0.575 51.430 52.037 -0.052 0.000 0.724 96 A CB 1.925 20.898 19.000 -0.045 0.000 1.267 96 A HN 0.683 nan 8.150 nan 0.000 0.418 97 V N -0.556 119.364 119.914 0.010 0.000 3.049 97 V HA 0.889 5.009 4.120 0.000 0.000 0.309 97 V C -0.024 176.167 176.094 0.161 0.000 1.148 97 V CA -0.181 62.149 62.300 0.050 0.000 0.990 97 V CB 1.282 33.159 31.823 0.090 0.000 1.039 97 V HN 1.397 nan 8.190 nan 0.000 0.430 98 T N 0.727 115.455 114.554 0.290 0.000 2.898 98 T HA 0.377 4.727 4.350 0.000 0.000 0.301 98 T C -1.118 173.750 174.700 0.280 0.000 1.049 98 T CA -0.586 61.681 62.100 0.278 0.000 1.095 98 T CB 0.849 69.922 68.868 0.341 0.000 0.976 98 T HN 0.756 nan 8.240 nan 0.000 0.539 99 P HA -0.275 nan 4.420 nan 0.000 0.218 99 P C 1.745 179.146 177.300 0.168 0.000 1.152 99 P CA 2.095 65.335 63.100 0.234 0.000 0.857 99 P CB -0.501 31.427 31.700 0.380 0.000 0.787 100 T N -3.390 111.214 114.554 0.084 0.000 2.788 100 T HA -0.146 4.204 4.350 0.000 0.000 0.268 100 T C 1.765 176.422 174.700 -0.072 0.000 1.044 100 T CA 0.903 63.011 62.100 0.014 0.000 1.139 100 T CB -1.527 67.326 68.868 -0.026 0.000 0.867 100 T HN 0.020 nan 8.240 nan 0.000 0.454 101 F N 2.127 122.087 119.950 0.017 0.000 2.269 101 F HA -0.002 4.525 4.527 0.000 0.000 0.301 101 F C 2.914 178.633 175.800 -0.135 0.000 1.082 101 F CA 1.094 58.952 58.000 -0.237 0.000 1.360 101 F CB -1.053 37.854 39.000 -0.156 0.000 1.041 101 F HN 0.154 nan 8.300 nan 0.000 0.512 102 T N -1.327 113.319 114.554 0.154 0.000 2.833 102 T HA -0.162 4.188 4.350 0.000 0.000 0.269 102 T C 1.885 176.658 174.700 0.121 0.000 1.054 102 T CA 1.629 63.806 62.100 0.128 0.000 1.135 102 T CB -0.326 68.620 68.868 0.131 0.000 0.869 102 T HN 0.150 nan 8.240 nan 0.000 0.466 103 S N 0.265 116.059 115.700 0.156 0.000 2.593 103 S HA 0.150 4.620 4.470 0.000 0.000 0.217 103 S C 0.958 175.750 174.600 0.320 0.000 0.966 103 S CA 0.062 58.403 58.200 0.234 0.000 0.914 103 S CB -0.140 63.214 63.200 0.257 0.000 0.776 103 S HN 0.895 nan 8.310 nan 0.000 0.523 104 Y N -4.051 116.339 120.300 0.150 0.000 2.540 104 Y HA 0.382 4.932 4.550 0.000 0.000 0.306 104 Y C 1.042 177.062 175.900 0.200 0.000 0.952 104 Y CA -0.722 57.454 58.100 0.127 0.000 0.928 104 Y CB -0.249 38.275 38.460 0.106 0.000 1.411 104 Y HN 0.071 nan 8.280 nan 0.000 0.578 105 F N 2.581 122.221 119.950 -0.516 0.000 2.208 105 F HA 0.120 4.647 4.527 -0.000 0.000 0.282 105 F C 2.131 177.872 175.800 -0.098 0.000 1.071 105 F CA 1.632 59.463 58.000 -0.282 0.000 1.228 105 F CB -0.307 38.471 39.000 -0.369 0.000 1.088 105 F HN 0.026 nan 8.300 nan 0.000 0.512 106 I N 0.133 120.704 120.570 0.002 0.000 2.286 106 I HA 0.034 4.204 4.170 0.000 0.000 0.248 106 I C 2.364 178.445 176.117 -0.060 0.000 1.115 106 I CA 1.732 63.010 61.300 -0.037 0.000 1.392 106 I CB -1.915 36.143 38.000 0.096 0.000 1.065 106 I HN 0.147 nan 8.210 nan 0.000 0.418 107 G N 1.515 110.300 108.800 -0.026 0.000 2.545 107 G HA2 -0.169 3.791 3.960 0.000 0.000 0.217 107 G HA3 -0.169 3.791 3.960 0.000 0.000 0.217 107 G C -0.113 174.765 174.900 -0.036 0.000 1.218 107 G CA 1.349 46.443 45.100 -0.009 0.000 0.787 107 G HN 0.407 nan 8.290 nan 0.000 0.571 108 P HA -0.011 nan 4.420 nan 0.000 0.215 108 P C 1.213 178.445 177.300 -0.113 0.000 1.157 108 P CA 0.355 63.404 63.100 -0.085 0.000 0.868 108 P CB -0.075 31.562 31.700 -0.105 0.000 0.788 112 D N -0.089 120.367 120.400 0.095 0.000 2.097 112 D HA -0.086 4.554 4.640 0.000 0.000 0.195 112 D C 1.573 177.921 176.300 0.080 0.000 0.989 112 D CA 1.736 55.764 54.000 0.048 0.000 0.827 112 D CB -0.357 40.438 40.800 -0.008 0.000 0.966 112 D HN 0.423 nan 8.370 nan 0.000 0.456 113 F N 0.672 120.651 119.950 0.048 0.000 2.069 113 F HA -0.285 4.242 4.527 -0.001 0.000 0.298 113 F C 2.386 178.256 175.800 0.117 0.000 1.113 113 F CA 1.314 59.390 58.000 0.126 0.000 1.214 113 F CB -0.599 38.571 39.000 0.283 0.000 0.978 113 F HN -0.061 nan 8.300 nan 0.000 0.474 114 Y N 0.811 121.315 120.300 0.339 0.000 2.128 114 Y HA -0.244 4.306 4.550 0.000 0.000 0.284 114 Y C 2.374 178.280 175.900 0.010 0.000 1.154 114 Y CA 1.800 60.021 58.100 0.201 0.000 1.149 114 Y CB -1.006 37.551 38.460 0.162 0.000 0.976 114 Y HN 0.121 nan 8.280 nan 0.000 0.505 115 A N 0.515 123.348 122.820 0.021 0.000 1.908 115 A HA -0.218 4.102 4.320 0.000 0.000 0.218 115 A C 2.304 179.705 177.584 -0.305 0.000 1.181 115 A CA 2.014 53.987 52.037 -0.107 0.000 0.627 115 A CB -0.608 18.376 19.000 -0.027 0.000 0.818 115 A HN 0.566 nan 8.150 nan 0.000 0.445 116 R N -2.331 117.904 120.500 -0.441 0.000 2.073 116 R HA -0.044 4.296 4.340 0.000 0.000 0.229 116 R C -0.260 175.419 176.300 -1.034 0.000 1.120 116 R CA 1.059 56.678 56.100 -0.800 0.000 0.967 116 R CB -0.121 29.524 30.300 -1.091 0.000 0.862 116 R HN 0.582 nan 8.270 nan 0.000 0.436 117 Y N -0.576 119.450 120.300 -0.457 0.000 2.658 117 Y HA 0.310 4.861 4.550 0.001 0.000 0.362 117 Y C -2.010 173.652 175.900 -0.398 0.000 1.017 117 Y CA -3.046 54.796 58.100 -0.431 0.000 1.134 117 Y CB 1.060 39.157 38.460 -0.605 0.000 1.144 117 Y HN -0.039 nan 8.280 nan 0.000 0.655 118 P HA -0.183 nan 4.420 nan 0.000 0.219 118 P C 1.562 178.716 177.300 -0.242 0.000 1.146 118 P CA 1.896 64.608 63.100 -0.647 0.000 0.808 118 P CB 0.297 31.722 31.700 -0.459 0.000 0.779 119 S N -1.660 113.991 115.700 -0.081 0.000 2.561 119 S HA 0.030 4.500 4.470 0.000 0.000 0.225 119 S C 0.804 175.444 174.600 0.067 0.000 0.977 119 S CA 0.086 58.291 58.200 0.008 0.000 0.926 119 S CB -0.979 62.225 63.200 0.007 0.000 0.769 119 S HN 0.043 nan 8.310 nan 0.000 0.533 120 I N 2.748 123.387 120.570 0.116 0.000 2.325 120 I HA 0.190 4.360 4.170 0.000 0.000 0.291 120 I C -0.118 176.136 176.117 0.229 0.000 1.019 120 I CA -0.403 61.009 61.300 0.187 0.000 1.302 120 I CB 1.277 39.467 38.000 0.315 0.000 1.401 120 I HN -0.017 nan 8.210 nan 0.000 0.485 121 T N 7.740 122.386 114.554 0.153 0.000 2.814 121 T HA 0.404 4.754 4.350 0.000 0.000 0.297 121 T C 0.027 174.782 174.700 0.092 0.000 0.956 121 T CA -0.158 62.019 62.100 0.128 0.000 1.123 121 T CB 0.308 69.221 68.868 0.074 0.000 0.902 121 T HN 0.282 nan 8.240 nan 0.000 0.528 122 L N 3.362 124.636 121.223 0.085 0.000 2.334 122 L HA 0.594 4.934 4.340 0.000 0.000 0.276 122 L C 0.019 176.871 176.870 -0.030 0.000 1.014 122 L CA -0.877 53.967 54.840 0.005 0.000 0.815 122 L CB 1.842 43.919 42.059 0.030 0.000 1.268 122 L HN 0.560 nan 8.230 nan 0.000 0.428 123 Q N 3.091 122.845 119.800 -0.076 0.000 2.292 123 Q HA 0.566 4.906 4.340 0.000 0.000 0.270 123 Q C -1.897 174.050 176.000 -0.089 0.000 1.024 123 Q CA -0.686 55.078 55.803 -0.065 0.000 0.768 123 Q CB 2.339 31.043 28.738 -0.056 0.000 1.250 123 Q HN 0.536 nan 8.270 nan 0.000 0.447 124 L N 3.398 124.585 121.223 -0.060 0.000 2.333 124 L HA 0.527 4.867 4.340 0.000 0.000 0.280 124 L C -1.601 175.252 176.870 -0.027 0.000 1.004 124 L CA 0.132 54.940 54.840 -0.053 0.000 0.820 124 L CB 1.983 44.023 42.059 -0.033 0.000 1.247 124 L HN 0.728 nan 8.230 nan 0.000 0.416 125 Q N 4.011 123.797 119.800 -0.025 0.000 2.323 125 Q HA 0.445 4.785 4.340 0.000 0.000 0.271 125 Q C -1.150 174.857 176.000 0.012 0.000 1.048 125 Q CA -0.705 55.094 55.803 -0.007 0.000 0.792 125 Q CB 2.658 31.386 28.738 -0.017 0.000 1.280 125 Q HN 0.755 nan 8.270 nan 0.000 0.441 129 Q N 0.582 120.396 119.800 0.024 0.000 2.096 129 Q HA -0.162 4.178 4.340 0.000 0.000 0.204 129 Q C 1.301 177.280 176.000 -0.036 0.000 0.982 129 Q CA 2.465 58.272 55.803 0.006 0.000 0.850 129 Q CB -0.292 28.456 28.738 0.016 0.000 0.901 129 Q HN 0.769 nan 8.270 nan 0.000 0.422 130 E N 0.788 120.963 120.200 -0.041 0.000 2.070 130 E HA -0.194 4.156 4.350 0.000 0.000 0.197 130 E C 1.840 178.428 176.600 -0.021 0.000 1.004 130 E CA 1.660 58.039 56.400 -0.034 0.000 0.805 130 E CB -0.054 29.640 29.700 -0.010 0.000 0.744 130 E HN 0.340 nan 8.360 nan 0.000 0.451 131 K N 0.021 120.409 120.400 -0.020 0.000 2.147 131 K HA -0.054 4.266 4.320 0.000 0.000 0.205 131 K C 2.177 178.765 176.600 -0.019 0.000 1.049 131 K CA 0.996 57.272 56.287 -0.019 0.000 0.936 131 K CB -0.162 32.325 32.500 -0.022 0.000 0.722 131 K HN 0.149 nan 8.250 nan 0.000 0.446 132 I N 1.208 121.766 120.570 -0.020 0.000 2.252 132 I HA -0.248 3.922 4.170 0.000 0.000 0.245 132 I C 2.143 178.245 176.117 -0.025 0.000 1.102 132 I CA 1.343 62.629 61.300 -0.024 0.000 1.385 132 I CB -0.215 37.771 38.000 -0.024 0.000 1.064 132 I HN 0.219 nan 8.210 nan 0.000 0.414 133 E N 0.436 120.620 120.200 -0.026 0.000 2.077 133 E HA -0.203 4.147 4.350 0.000 0.000 0.193 133 E C 0.803 177.396 176.600 -0.012 0.000 0.989 133 E CA 0.768 57.156 56.400 -0.020 0.000 0.800 133 E CB -0.129 29.557 29.700 -0.024 0.000 0.746 133 E HN 0.429 nan 8.360 nan 0.000 0.452 137 C N 0.988 120.278 119.300 -0.017 0.000 2.419 137 C HA -0.095 4.365 4.460 0.000 0.000 0.281 137 C C 2.221 177.198 174.990 -0.022 0.000 1.336 137 C CA 1.016 60.022 59.018 -0.019 0.000 1.770 137 C CB -1.077 26.655 27.740 -0.013 0.000 1.929 137 C HN 0.322 nan 8.230 nan 0.000 0.509 138 R N 0.520 121.009 120.500 -0.019 0.000 2.388 138 R HA 0.076 4.416 4.340 0.000 0.000 0.247 138 R C -0.050 176.238 176.300 -0.020 0.000 0.931 138 R CA 0.069 56.157 56.100 -0.019 0.000 1.082 138 R CB -0.228 30.062 30.300 -0.016 0.000 1.135 138 R HN 0.367 nan 8.270 nan 0.000 0.525 139 D N 1.185 121.572 120.400 -0.022 0.000 2.751 139 D HA -0.198 4.442 4.640 0.000 0.000 0.233 139 D C 0.050 176.337 176.300 -0.021 0.000 1.149 139 D CA 1.084 55.072 54.000 -0.021 0.000 0.682 139 D CB -0.558 40.230 40.800 -0.020 0.000 1.068 139 D HN 0.512 nan 8.370 nan 0.000 0.429 140 E N -0.753 119.433 120.200 -0.023 0.000 2.474 140 E HA 0.182 4.532 4.350 0.000 0.000 0.195 140 E C 0.667 177.247 176.600 -0.034 0.000 1.039 140 E CA 0.354 56.738 56.400 -0.026 0.000 0.881 140 E CB 0.712 30.398 29.700 -0.023 0.000 0.970 140 E HN 0.326 nan 8.360 nan 0.000 0.486 141 L N -0.305 120.896 121.223 -0.037 0.000 2.415 141 L HA 0.278 4.618 4.340 0.000 0.000 0.256 141 L C 0.115 176.955 176.870 -0.050 0.000 1.010 141 L CA -0.708 54.101 54.840 -0.053 0.000 0.826 141 L CB 2.172 44.199 42.059 -0.054 0.000 1.405 141 L HN -0.161 nan 8.230 nan 0.000 0.410 142 D N -0.012 120.343 120.400 -0.076 0.000 2.338 142 D HA 0.126 4.766 4.640 0.000 0.000 0.224 142 D C -0.158 176.109 176.300 -0.054 0.000 0.967 142 D CA 1.083 55.045 54.000 -0.062 0.000 0.896 142 D CB 1.684 42.424 40.800 -0.100 0.000 1.028 142 D HN 0.111 nan 8.370 nan 0.000 0.493 143 V N -0.051 119.801 119.914 -0.104 0.000 2.932 143 V HA 0.708 4.828 4.120 0.000 0.000 0.307 143 V C -1.106 174.940 176.094 -0.080 0.000 1.147 143 V CA -0.450 61.809 62.300 -0.068 0.000 0.951 143 V CB 1.951 33.741 31.823 -0.054 0.000 1.031 143 V HN 0.137 nan 8.190 nan 0.000 0.426 144 G N 4.942 113.711 108.800 -0.052 0.000 2.533 144 G HA2 0.782 4.742 3.960 0.000 0.000 0.304 144 G HA3 0.782 4.742 3.960 0.000 0.000 0.304 144 G C -1.513 173.312 174.900 -0.124 0.000 1.263 144 G CA -0.722 44.331 45.100 -0.078 0.000 0.964 144 G HN 0.807 nan 8.290 nan 0.000 0.479 145 I N 1.042 121.483 120.570 -0.215 0.000 2.468 145 I HA 0.613 4.783 4.170 0.000 0.000 0.285 145 I C 0.282 176.119 176.117 -0.466 0.000 1.039 145 I CA -0.573 60.445 61.300 -0.470 0.000 1.074 145 I CB 1.651 39.188 38.000 -0.772 0.000 1.228 145 I HN 0.747 nan 8.210 nan 0.000 0.436 146 A N 5.588 128.166 122.820 -0.403 0.000 4.208 146 A HA 0.898 5.218 4.320 0.000 0.000 0.243 146 A C -1.668 175.632 177.584 -0.473 0.000 0.946 146 A CA -0.350 51.523 52.037 -0.273 0.000 0.652 146 A CB 0.973 19.939 19.000 -0.057 0.000 1.617 146 A HN 0.424 nan 8.150 nan 0.000 0.824 147 F N -0.874 119.141 119.950 0.108 0.000 2.611 147 F HA 0.719 5.247 4.527 0.000 0.000 0.324 147 F C 0.674 176.500 175.800 0.043 0.000 1.061 147 F CA -0.281 57.772 58.000 0.088 0.000 0.954 147 F CB 1.922 40.977 39.000 0.092 0.000 1.301 147 F HN 0.704 nan 8.300 nan 0.000 0.482 148 A N 2.011 124.988 122.820 0.262 0.000 2.340 148 A HA 0.685 5.005 4.320 0.000 0.000 0.268 148 A C -2.414 175.272 177.584 0.170 0.000 1.100 148 A CA -1.265 50.870 52.037 0.164 0.000 0.803 148 A CB -0.326 18.750 19.000 0.127 0.000 1.043 148 A HN 0.472 nan 8.150 nan 0.000 0.488 149 P HA 0.403 nan 4.420 nan 0.000 0.286 149 P C -0.791 176.621 177.300 0.187 0.000 1.261 149 P CA -0.303 62.895 63.100 0.164 0.000 0.821 149 P CB 1.223 33.022 31.700 0.166 0.000 1.013 150 V N 3.304 123.307 119.914 0.148 0.000 2.546 150 V HA 0.108 4.228 4.120 0.000 0.000 0.284 150 V C 1.633 177.872 176.094 0.241 0.000 1.050 150 V CA -0.114 62.250 62.300 0.108 0.000 0.981 150 V CB 0.118 31.981 31.823 0.066 0.000 0.990 150 V HN 0.640 nan 8.190 nan 0.000 0.474 151 H N 1.070 120.159 119.070 0.031 0.000 2.547 151 H HA 0.105 4.661 4.556 -0.000 0.000 0.272 151 H C 1.175 176.512 175.328 0.015 0.000 0.971 151 H CA 0.278 56.340 56.048 0.022 0.000 1.245 151 H CB 0.704 30.478 29.762 0.021 0.000 1.440 151 H HN 0.570 nan 8.280 nan 0.000 0.540 152 S N 1.216 116.994 115.700 0.130 0.000 2.452 152 S HA 0.101 4.571 4.470 0.000 0.000 0.284 152 S C -1.807 172.821 174.600 0.048 0.000 1.171 152 S CA -1.720 56.522 58.200 0.069 0.000 1.064 152 S CB 1.025 64.250 63.200 0.041 0.000 0.967 152 S HN 0.033 nan 8.310 nan 0.000 0.484 153 P HA -0.014 nan 4.420 nan 0.000 0.221 153 P C 0.356 177.662 177.300 0.010 0.000 1.150 153 P CA 0.796 63.910 63.100 0.023 0.000 0.800 153 P CB 0.132 31.840 31.700 0.014 0.000 0.787 154 E N -1.003 119.198 120.200 0.001 0.000 2.511 154 E HA 0.040 4.390 4.350 0.000 0.000 0.196 154 E C 0.296 176.888 176.600 -0.013 0.000 1.066 154 E CA 0.343 56.733 56.400 -0.017 0.000 0.871 154 E CB -0.429 29.255 29.700 -0.027 0.000 0.863 154 E HN 0.286 nan 8.360 nan 0.000 0.520 155 L N 0.713 121.941 121.223 0.008 0.000 2.325 155 L HA 0.454 4.794 4.340 0.000 0.000 0.278 155 L C -0.046 176.845 176.870 0.036 0.000 1.023 155 L CA -1.077 53.775 54.840 0.019 0.000 0.811 155 L CB 1.657 43.726 42.059 0.018 0.000 1.249 155 L HN -0.118 nan 8.230 nan 0.000 0.431 156 E N 1.639 121.872 120.200 0.055 0.000 2.191 156 E HA 0.639 4.989 4.350 0.000 0.000 0.278 156 E C -1.056 175.578 176.600 0.057 0.000 0.972 156 E CA -0.372 56.070 56.400 0.071 0.000 0.804 156 E CB 1.832 31.605 29.700 0.121 0.000 1.110 156 E HN 0.595 nan 8.360 nan 0.000 0.394 157 A N 4.908 127.756 122.820 0.047 0.000 2.331 157 A HA 0.665 4.985 4.320 0.000 0.000 0.320 157 A C -0.872 176.729 177.584 0.028 0.000 1.138 157 A CA -0.669 51.386 52.037 0.030 0.000 0.790 157 A CB 0.536 19.554 19.000 0.030 0.000 1.206 157 A HN 0.648 nan 8.150 nan 0.000 0.470 158 I N 3.371 123.949 120.570 0.013 0.000 2.382 158 I HA 0.297 4.467 4.170 0.000 0.000 0.286 158 I C -2.434 173.679 176.117 -0.007 0.000 1.002 158 I CA -2.238 59.068 61.300 0.011 0.000 1.135 158 I CB 2.247 40.255 38.000 0.014 0.000 1.288 158 I HN 0.391 nan 8.210 nan 0.000 0.448 159 P HA 0.051 nan 4.420 nan 0.000 0.264 159 P C 0.176 177.464 177.300 -0.020 0.000 1.183 159 P CA 0.328 63.428 63.100 0.000 0.000 0.763 159 P CB 1.044 32.754 31.700 0.017 0.000 0.807 160 L N 2.636 123.831 121.223 -0.047 0.000 2.541 160 L HA 0.289 4.629 4.340 0.000 0.000 0.187 160 L C 0.364 177.208 176.870 -0.044 0.000 1.098 160 L CA 0.451 55.242 54.840 -0.082 0.000 0.846 160 L CB 0.230 42.156 42.059 -0.221 0.000 1.151 160 L HN 0.300 nan 8.230 nan 0.000 0.492 161 L N -3.951 117.258 121.223 -0.023 0.000 3.041 161 L HA 0.426 4.766 4.340 0.000 0.000 0.278 161 L C -1.085 175.832 176.870 0.078 0.000 1.051 161 L CA -0.462 54.396 54.840 0.030 0.000 0.957 161 L CB 0.975 43.057 42.059 0.039 0.000 1.538 161 L HN -0.233 nan 8.230 nan 0.000 0.393 162 T N 1.213 115.814 114.554 0.079 0.000 2.771 162 T HA 0.480 4.830 4.350 0.000 0.000 0.281 162 T C -0.363 174.391 174.700 0.090 0.000 0.982 162 T CA -0.137 62.014 62.100 0.084 0.000 0.978 162 T CB 1.414 70.307 68.868 0.042 0.000 0.930 162 T HN 0.646 nan 8.240 nan 0.000 0.447 163 E N 2.528 122.801 120.200 0.120 0.000 2.133 163 E HA 0.467 4.817 4.350 0.000 0.000 0.274 163 E C -0.726 175.861 176.600 -0.021 0.000 0.930 163 E CA -0.700 55.748 56.400 0.078 0.000 0.770 163 E CB 0.676 30.500 29.700 0.206 0.000 1.104 163 E HN 0.656 nan 8.360 nan 0.000 0.403 164 S N 4.839 120.503 115.700 -0.060 0.000 2.502 164 S HA 0.435 4.905 4.470 0.000 0.000 0.304 164 S C -0.089 174.450 174.600 -0.101 0.000 1.097 164 S CA -0.962 57.186 58.200 -0.087 0.000 1.045 164 S CB 0.872 64.028 63.200 -0.074 0.000 1.019 164 S HN 0.519 nan 8.310 nan 0.000 0.481 165 L N 2.713 123.870 121.223 -0.111 0.000 2.453 165 L HA 0.562 4.902 4.340 0.000 0.000 0.272 165 L C 0.635 177.452 176.870 -0.088 0.000 1.182 165 L CA -0.138 54.642 54.840 -0.100 0.000 0.858 165 L CB 0.637 42.637 42.059 -0.098 0.000 1.120 165 L HN 0.990 nan 8.230 nan 0.000 0.474 166 A N 4.141 126.910 122.820 -0.084 0.000 2.485 166 A HA 0.600 4.920 4.320 0.000 0.000 0.292 166 A C -0.954 176.584 177.584 -0.077 0.000 1.147 166 A CA -0.658 51.333 52.037 -0.076 0.000 0.750 166 A CB 1.606 20.560 19.000 -0.077 0.000 1.331 166 A HN 0.635 nan 8.150 nan 0.000 0.419 167 L N 2.120 123.296 121.223 -0.077 0.000 2.295 167 L HA 0.391 4.731 4.340 0.000 0.000 0.288 167 L C -1.029 175.770 176.870 -0.119 0.000 1.079 167 L CA -0.297 54.485 54.840 -0.096 0.000 0.830 167 L CB 0.628 42.632 42.059 -0.093 0.000 1.200 167 L HN 0.476 nan 8.230 nan 0.000 0.438 168 V N 6.239 126.082 119.914 -0.120 0.000 2.407 168 V HA 0.406 4.526 4.120 0.000 0.000 0.278 168 V C 0.249 176.243 176.094 -0.167 0.000 1.037 168 V CA -0.397 61.833 62.300 -0.118 0.000 0.900 168 V CB 1.599 33.374 31.823 -0.080 0.000 0.983 168 V HN 0.616 nan 8.190 nan 0.000 0.459 169 V N 2.298 122.096 119.914 -0.192 0.000 3.167 169 V HA 1.032 5.152 4.120 0.000 0.000 0.310 169 V C 0.038 176.029 176.094 -0.172 0.000 1.207 169 V CA -0.911 61.238 62.300 -0.252 0.000 1.059 169 V CB 1.767 33.281 31.823 -0.515 0.000 1.079 169 V HN 0.962 nan 8.190 nan 0.000 0.446 170 A N 0.297 122.994 122.820 -0.206 0.000 2.287 170 A HA 0.497 4.817 4.320 0.000 0.000 0.273 170 A C 0.864 178.281 177.584 -0.278 0.000 1.091 170 A CA -0.414 51.449 52.037 -0.290 0.000 0.817 170 A CB 0.632 19.279 19.000 -0.589 0.000 1.069 170 A HN 0.922 nan 8.150 nan 0.000 0.492 171 Q N 0.070 119.758 119.800 -0.187 0.000 2.234 171 Q HA -0.189 4.151 4.340 0.000 0.000 0.206 171 Q C 1.245 177.221 176.000 -0.039 0.000 0.980 171 Q CA 2.240 57.999 55.803 -0.072 0.000 0.869 171 Q CB -0.329 28.411 28.738 0.003 0.000 0.912 171 Q HN 1.022 nan 8.270 nan 0.000 0.436 172 H N -2.932 116.162 119.070 0.041 0.000 2.533 172 H HA 0.159 4.715 4.556 0.000 0.000 0.271 172 H C 0.443 175.791 175.328 0.033 0.000 1.000 172 H CA -0.253 55.809 56.048 0.024 0.000 1.149 172 H CB -0.365 29.403 29.762 0.010 0.000 1.375 172 H HN 0.071 nan 8.280 nan 0.000 0.582 173 H N 2.036 121.006 119.070 -0.167 0.000 2.683 173 H HA 0.044 4.600 4.556 0.000 0.000 0.339 173 H C -1.570 173.734 175.328 -0.038 0.000 1.081 173 H CA -2.028 53.971 56.048 -0.083 0.000 1.432 173 H CB 1.497 31.183 29.762 -0.127 0.000 1.462 173 H HN 0.126 nan 8.280 nan 0.000 0.557 174 P HA -0.158 nan 4.420 nan 0.000 0.217 174 P C 1.315 178.634 177.300 0.031 0.000 1.151 174 P CA 1.308 64.347 63.100 -0.103 0.000 0.849 174 P CB 0.209 31.805 31.700 -0.172 0.000 0.787 175 L N -2.206 119.195 121.223 0.296 0.000 2.592 175 L HA 0.177 4.517 4.340 0.000 0.000 0.227 175 L C 2.112 179.025 176.870 0.070 0.000 1.127 175 L CA 0.241 55.216 54.840 0.225 0.000 0.884 175 L CB -0.680 41.571 42.059 0.320 0.000 1.065 175 L HN -0.090 nan 8.230 nan 0.000 0.457 176 A N -0.051 122.810 122.820 0.068 0.000 2.178 176 A HA -0.076 4.244 4.320 0.000 0.000 0.218 176 A C 2.128 179.669 177.584 -0.073 0.000 1.157 176 A CA 1.041 53.071 52.037 -0.011 0.000 0.689 176 A CB -0.434 18.563 19.000 -0.004 0.000 0.787 176 A HN 0.238 nan 8.150 nan 0.000 0.465 177 V N 0.328 120.130 119.914 -0.188 0.000 3.041 177 V HA -0.026 4.094 4.120 0.000 0.000 0.260 177 V C 0.829 176.777 176.094 -0.243 0.000 1.105 177 V CA 0.627 62.780 62.300 -0.246 0.000 1.125 177 V CB -0.914 30.711 31.823 -0.330 0.000 0.730 177 V HN 0.592 nan 8.190 nan 0.000 0.479 178 H N -0.494 118.585 119.070 0.015 0.000 2.508 178 H HA 0.417 4.973 4.556 -0.000 0.000 0.344 178 H C 0.761 176.086 175.328 -0.005 0.000 1.192 178 H CA -0.470 55.582 56.048 0.006 0.000 1.290 178 H CB 1.804 31.571 29.762 0.008 0.000 1.571 178 H HN 0.003 nan 8.280 nan 0.000 0.555 179 E N -0.159 120.119 120.200 0.130 0.000 2.251 179 E HA 0.008 4.358 4.350 0.000 0.000 0.194 179 E C 0.125 176.749 176.600 0.040 0.000 0.964 179 E CA 0.426 56.859 56.400 0.055 0.000 0.868 179 E CB 0.834 30.555 29.700 0.035 0.000 0.828 179 E HN 0.570 nan 8.360 nan 0.000 0.481 180 Q N -0.119 119.708 119.800 0.045 0.000 2.389 180 Q HA 0.581 4.921 4.340 0.000 0.000 0.277 180 Q C -1.757 174.230 176.000 -0.021 0.000 1.082 180 Q CA -0.718 55.088 55.803 0.005 0.000 0.810 180 Q CB 2.333 31.064 28.738 -0.013 0.000 1.374 180 Q HN 0.020 nan 8.270 nan 0.000 0.422 181 V N 1.328 121.221 119.914 -0.035 0.000 3.049 181 V HA 0.804 4.924 4.120 0.000 0.000 0.309 181 V C -1.138 174.925 176.094 -0.052 0.000 1.148 181 V CA -0.299 61.961 62.300 -0.067 0.000 0.990 181 V CB 2.158 33.969 31.823 -0.020 0.000 1.039 181 V HN 1.001 nan 8.190 nan 0.000 0.430 182 A N 3.965 126.749 122.820 -0.060 0.000 2.477 182 A HA 0.388 4.708 4.320 0.000 0.000 0.246 182 A C 0.858 178.429 177.584 -0.022 0.000 1.078 182 A CA 0.124 52.137 52.037 -0.040 0.000 0.770 182 A CB 0.348 19.324 19.000 -0.040 0.000 1.011 182 A HN 1.262 nan 8.150 nan 0.000 0.494 183 L N 3.471 124.682 121.223 -0.019 0.000 2.129 183 L HA -0.199 4.141 4.340 0.000 0.000 0.212 183 L C 2.643 179.515 176.870 0.004 0.000 1.087 183 L CA 2.899 57.732 54.840 -0.012 0.000 0.757 183 L CB -0.692 41.358 42.059 -0.015 0.000 0.896 183 L HN 0.898 nan 8.230 nan 0.000 0.434 184 S N -1.654 114.048 115.700 0.004 0.000 2.469 184 S HA -0.162 4.308 4.470 0.000 0.000 0.238 184 S C 2.025 176.655 174.600 0.049 0.000 0.998 184 S CA 0.354 58.565 58.200 0.019 0.000 0.957 184 S CB -0.531 62.668 63.200 -0.001 0.000 0.764 184 S HN 0.412 nan 8.310 nan 0.000 0.514 185 R N 0.719 121.241 120.500 0.036 0.000 2.152 185 R HA 0.167 4.507 4.340 0.000 0.000 0.232 185 R C 1.822 178.166 176.300 0.073 0.000 1.117 185 R CA 0.507 56.640 56.100 0.055 0.000 0.981 185 R CB -1.386 28.938 30.300 0.040 0.000 0.870 185 R HN 0.402 nan 8.270 nan 0.000 0.451 186 L N -0.398 120.860 121.223 0.057 0.000 2.127 186 L HA -0.188 4.152 4.340 0.000 0.000 0.211 186 L C 2.237 179.146 176.870 0.064 0.000 1.089 186 L CA 1.672 56.539 54.840 0.045 0.000 0.757 186 L CB -0.991 41.081 42.059 0.020 0.000 0.899 186 L HN 0.269 nan 8.230 nan 0.000 0.434 187 H N -0.135 118.946 119.070 0.017 0.000 2.353 187 H HA -0.168 4.388 4.556 0.000 0.000 0.298 187 H C 1.398 176.746 175.328 0.034 0.000 1.103 187 H CA 2.015 58.081 56.048 0.030 0.000 1.293 187 H CB 0.123 29.904 29.762 0.032 0.000 1.372 187 H HN 0.320 nan 8.280 nan 0.000 0.501 188 D N 0.323 120.781 120.400 0.098 0.000 2.340 188 D HA -0.010 4.630 4.640 0.000 0.000 0.220 188 D C 0.032 176.346 176.300 0.024 0.000 1.039 188 D CA 0.257 54.286 54.000 0.049 0.000 0.866 188 D CB 0.112 40.971 40.800 0.097 0.000 0.913 188 D HN 0.406 nan 8.370 nan 0.000 0.523 189 E N 1.176 121.391 120.200 0.025 0.000 2.313 189 E HA 0.186 4.536 4.350 0.000 0.000 0.276 189 E C 0.169 176.777 176.600 0.013 0.000 1.031 189 E CA -0.068 56.358 56.400 0.044 0.000 0.857 189 E CB 1.376 31.106 29.700 0.050 0.000 1.040 189 E HN 0.011 nan 8.360 nan 0.000 0.408 190 K N 3.188 123.607 120.400 0.033 0.000 2.234 190 K HA 0.386 4.706 4.320 0.000 0.000 0.277 190 K C -0.187 176.425 176.600 0.020 0.000 1.038 190 K CA -0.324 55.972 56.287 0.015 0.000 0.888 190 K CB 0.786 33.297 32.500 0.019 0.000 1.091 190 K HN 0.248 nan 8.250 nan 0.000 0.467 191 L N 2.325 123.548 121.223 0.001 0.000 2.334 191 L HA 0.543 4.883 4.340 0.000 0.000 0.272 191 L C -0.373 176.490 176.870 -0.012 0.000 1.020 191 L CA -1.357 53.479 54.840 -0.007 0.000 0.812 191 L CB 1.788 43.837 42.059 -0.017 0.000 1.264 191 L HN 0.202 nan 8.230 nan 0.000 0.439 192 V N 3.649 123.550 119.914 -0.021 0.000 2.378 192 V HA 0.510 4.630 4.120 0.000 0.000 0.288 192 V C -0.070 175.996 176.094 -0.047 0.000 1.016 192 V CA -0.271 62.012 62.300 -0.029 0.000 0.840 192 V CB 1.646 33.452 31.823 -0.029 0.000 0.994 192 V HN 0.499 nan 8.190 nan 0.000 0.431 193 L N 4.405 125.597 121.223 -0.052 0.000 2.309 193 L HA 0.615 4.955 4.340 0.000 0.000 0.261 193 L C -0.428 176.376 176.870 -0.110 0.000 1.021 193 L CA -0.933 53.862 54.840 -0.074 0.000 0.823 193 L CB 2.290 44.320 42.059 -0.047 0.000 1.366 193 L HN 0.376 nan 8.230 nan 0.000 0.423 194 L N 0.622 121.736 121.223 -0.181 0.000 2.467 194 L HA 0.176 4.516 4.340 0.000 0.000 0.270 194 L C 0.675 177.476 176.870 -0.115 0.000 1.205 194 L CA -0.055 54.585 54.840 -0.333 0.000 0.828 194 L CB 1.117 42.795 42.059 -0.635 0.000 1.101 194 L HN 0.753 nan 8.230 nan 0.000 0.479 195 S N 1.139 116.839 115.700 0.000 0.000 2.624 195 S HA 0.259 4.729 4.470 0.000 0.000 0.263 195 S C 1.107 175.843 174.600 0.226 0.000 1.287 195 S CA -0.264 58.018 58.200 0.137 0.000 0.990 195 S CB 1.254 64.558 63.200 0.172 0.000 0.950 195 S HN 0.696 nan 8.310 nan 0.000 0.561 196 A N 0.702 123.612 122.820 0.149 0.000 2.139 196 A HA -0.139 4.181 4.320 0.000 0.000 0.221 196 A C 2.086 179.748 177.584 0.130 0.000 1.159 196 A CA 1.545 53.656 52.037 0.124 0.000 0.662 196 A CB -0.860 18.186 19.000 0.077 0.000 0.796 196 A HN 0.920 nan 8.150 nan 0.000 0.463 197 E N -0.941 119.349 120.200 0.150 0.000 2.481 197 E HA 0.001 4.351 4.350 0.000 0.000 0.195 197 E C -0.598 175.972 176.600 -0.050 0.000 1.047 197 E CA -0.141 56.272 56.400 0.022 0.000 0.867 197 E CB -0.324 29.338 29.700 -0.063 0.000 0.858 197 E HN 0.458 nan 8.360 nan 0.000 0.513 198 F N 0.928 120.893 119.950 0.024 0.000 2.394 198 F HA 0.422 4.949 4.527 0.000 0.000 0.340 198 F C 1.581 177.394 175.800 0.022 0.000 1.105 198 F CA -0.198 57.818 58.000 0.027 0.000 1.124 198 F CB 1.613 40.628 39.000 0.024 0.000 1.145 198 F HN -0.055 nan 8.300 nan 0.000 0.505 199 A N 2.045 124.964 122.820 0.166 0.000 1.940 199 A HA -0.150 4.170 4.320 0.000 0.000 0.219 199 A C 2.138 179.773 177.584 0.085 0.000 1.176 199 A CA 2.272 54.368 52.037 0.099 0.000 0.631 199 A CB -1.033 18.014 19.000 0.079 0.000 0.814 199 A HN 0.805 nan 8.150 nan 0.000 0.446 200 T N -0.636 113.988 114.554 0.117 0.000 2.788 200 T HA -0.147 4.203 4.350 0.000 0.000 0.268 200 T C 2.104 176.836 174.700 0.054 0.000 1.044 200 T CA 1.746 63.872 62.100 0.043 0.000 1.139 200 T CB -0.203 68.686 68.868 0.035 0.000 0.867 200 T HN 0.522 nan 8.240 nan 0.000 0.454 201 R N 1.448 122.007 120.500 0.099 0.000 2.092 201 R HA 0.007 4.347 4.340 0.000 0.000 0.231 201 R C 2.092 178.439 176.300 0.079 0.000 1.119 201 R CA 1.475 57.620 56.100 0.075 0.000 0.970 201 R CB -0.431 29.928 30.300 0.098 0.000 0.864 201 R HN 0.481 nan 8.270 nan 0.000 0.440 202 E N -0.134 120.119 120.200 0.088 0.000 2.051 202 E HA -0.202 4.148 4.350 0.000 0.000 0.192 202 E C 2.011 178.660 176.600 0.083 0.000 0.991 202 E CA 1.307 57.750 56.400 0.072 0.000 0.799 202 E CB -0.027 29.706 29.700 0.055 0.000 0.748 202 E HN 0.367 nan 8.360 nan 0.000 0.449 203 Q N 0.327 120.180 119.800 0.090 0.000 2.084 203 Q HA -0.144 4.196 4.340 0.000 0.000 0.202 203 Q C 2.392 178.544 176.000 0.254 0.000 0.978 203 Q CA 1.007 56.917 55.803 0.177 0.000 0.844 203 Q CB -0.200 28.619 28.738 0.136 0.000 0.898 203 Q HN 0.403 nan 8.270 nan 0.000 0.426 204 I N 1.403 122.055 120.570 0.137 0.000 2.127 204 I HA -0.310 3.860 4.170 0.000 0.000 0.241 204 I C 1.807 177.981 176.117 0.096 0.000 1.075 204 I CA 1.364 62.727 61.300 0.105 0.000 1.334 204 I CB -0.343 37.681 38.000 0.040 0.000 1.040 204 I HN 0.129 nan 8.210 nan 0.000 0.405 205 D N -0.300 120.145 120.400 0.074 0.000 2.092 205 D HA -0.254 4.386 4.640 0.000 0.000 0.193 205 D C 2.011 178.325 176.300 0.023 0.000 0.994 205 D CA 1.426 55.451 54.000 0.043 0.000 0.828 205 D CB -0.690 40.140 40.800 0.049 0.000 0.963 205 D HN 0.432 nan 8.370 nan 0.000 0.450 206 H N -0.087 118.945 119.070 -0.064 0.000 2.289 206 H HA -0.184 4.372 4.556 0.000 0.000 0.296 206 H C 1.874 177.054 175.328 -0.247 0.000 1.091 206 H CA 1.585 57.519 56.048 -0.190 0.000 1.274 206 H CB -0.387 29.190 29.762 -0.309 0.000 1.364 206 H HN 0.259 nan 8.280 nan 0.000 0.490 207 Y N -0.439 119.883 120.300 0.036 0.000 2.509 207 Y HA -0.114 4.436 4.550 -0.000 0.000 0.293 207 Y C 3.172 179.011 175.900 -0.101 0.000 1.133 207 Y CA 0.604 58.682 58.100 -0.036 0.000 1.283 207 Y CB -0.180 38.306 38.460 0.043 0.000 1.001 207 Y HN 0.260 nan 8.280 nan 0.000 0.555 208 C N -0.515 118.789 119.300 0.007 0.000 2.486 208 C HA -0.116 4.344 4.460 0.000 0.000 0.279 208 C C 2.771 177.635 174.990 -0.209 0.000 1.302 208 C CA 1.276 60.240 59.018 -0.089 0.000 1.720 208 C CB -0.563 27.119 27.740 -0.097 0.000 2.030 208 C HN 0.564 nan 8.230 nan 0.000 0.490 209 E N 1.871 121.947 120.200 -0.207 0.000 2.058 209 E HA -0.245 4.105 4.350 0.000 0.000 0.194 209 E C 2.093 178.587 176.600 -0.176 0.000 0.997 209 E CA 1.816 58.096 56.400 -0.199 0.000 0.801 209 E CB -0.429 29.186 29.700 -0.141 0.000 0.746 209 E HN 0.566 nan 8.360 nan 0.000 0.450 210 K N -0.496 119.762 120.400 -0.236 0.000 2.103 210 K HA -0.078 4.242 4.320 0.000 0.000 0.207 210 K C 1.681 178.232 176.600 -0.081 0.000 1.048 210 K CA 1.372 57.546 56.287 -0.189 0.000 0.930 210 K CB -0.286 32.057 32.500 -0.261 0.000 0.716 210 K HN 0.203 nan 8.250 nan 0.000 0.444 211 A N 0.091 122.873 122.820 -0.064 0.000 2.251 211 A HA 0.229 4.549 4.320 0.000 0.000 0.209 211 A C 1.049 178.605 177.584 -0.048 0.000 1.187 211 A CA 0.620 52.637 52.037 -0.034 0.000 0.823 211 A CB -0.293 18.699 19.000 -0.014 0.000 0.846 211 A HN 0.532 nan 8.150 nan 0.000 0.486 212 G N -0.699 108.055 108.800 -0.077 0.000 2.221 212 G HA2 -0.207 3.753 3.960 0.000 0.000 0.265 212 G HA3 -0.207 3.753 3.960 0.000 0.000 0.265 212 G C -0.164 174.678 174.900 -0.097 0.000 1.041 212 G CA 0.460 45.550 45.100 -0.017 0.000 0.807 212 G HN 0.499 nan 8.290 nan 0.000 0.502 213 L N -0.225 120.790 121.223 -0.348 0.000 2.313 213 L HA 0.627 4.967 4.340 0.000 0.000 0.283 213 L C -0.029 176.497 176.870 -0.573 0.000 1.013 213 L CA -1.097 53.590 54.840 -0.255 0.000 0.816 213 L CB 1.760 43.753 42.059 -0.110 0.000 1.236 213 L HN 0.255 nan 8.230 nan 0.000 0.419 214 H N 2.170 121.286 119.070 0.077 0.000 2.439 214 H HA 0.230 4.786 4.556 0.000 0.000 0.230 214 H C -2.271 173.033 175.328 -0.040 0.000 1.420 214 H CA -1.424 54.638 56.048 0.023 0.000 1.305 214 H CB -0.074 29.706 29.762 0.031 0.000 1.667 214 H HN 0.406 nan 8.280 nan 0.000 0.515 215 P HA -0.006 nan 4.420 nan 0.000 0.270 215 P C -0.318 176.957 177.300 -0.042 0.000 1.223 215 P CA -0.421 62.642 63.100 -0.061 0.000 0.785 215 P CB 1.238 32.917 31.700 -0.036 0.000 0.923 216 Q N 0.404 120.165 119.800 -0.066 0.000 2.288 216 Q HA 0.358 4.698 4.340 0.000 0.000 0.258 216 Q C -0.774 175.214 176.000 -0.020 0.000 0.957 216 Q CA -0.777 55.003 55.803 -0.039 0.000 0.919 216 Q CB 0.613 29.323 28.738 -0.048 0.000 1.185 216 Q HN 0.148 nan 8.270 nan 0.000 0.408 217 V N 4.553 124.462 119.914 -0.009 0.000 2.318 217 V HA 0.040 4.160 4.120 0.000 0.000 0.271 217 V C 1.057 177.148 176.094 -0.004 0.000 1.030 217 V CA -0.398 61.899 62.300 -0.006 0.000 0.844 217 V CB 0.877 32.699 31.823 -0.001 0.000 1.015 217 V HN 0.835 nan 8.190 nan 0.000 0.460 218 V N 2.993 122.905 119.914 -0.004 0.000 3.052 218 V HA 0.397 4.517 4.120 0.000 0.000 0.254 218 V C 0.606 176.700 176.094 -0.000 0.000 1.100 218 V CA 0.850 63.149 62.300 -0.001 0.000 1.112 218 V CB -0.248 31.575 31.823 0.001 0.000 0.738 218 V HN 0.561 nan 8.190 nan 0.000 0.469 219 I N 0.284 120.852 120.570 -0.003 0.000 2.656 219 I HA 0.561 4.731 4.170 0.000 0.000 0.292 219 I C -1.036 175.075 176.117 -0.011 0.000 1.144 219 I CA -0.427 60.870 61.300 -0.005 0.000 1.038 219 I CB 2.700 40.696 38.000 -0.006 0.000 1.244 219 I HN 0.161 nan 8.210 nan 0.000 0.420 220 E N 4.284 124.479 120.200 -0.007 0.000 2.266 220 E HA 0.824 5.174 4.350 0.000 0.000 0.268 220 E C -1.196 175.398 176.600 -0.010 0.000 0.879 220 E CA -0.929 55.464 56.400 -0.011 0.000 0.762 220 E CB 3.017 32.720 29.700 0.006 0.000 1.199 220 E HN 0.649 nan 8.360 nan 0.000 0.422 221 A N 2.208 125.009 122.820 -0.032 0.000 2.515 221 A HA 0.363 4.683 4.320 0.000 0.000 0.298 221 A C -0.548 177.015 177.584 -0.035 0.000 1.059 221 A CA -0.951 51.073 52.037 -0.023 0.000 0.698 221 A CB 1.000 19.977 19.000 -0.039 0.000 1.289 221 A HN 0.701 nan 8.150 nan 0.000 0.404 222 N N 0.549 119.286 118.700 0.061 0.000 2.378 222 N HA 0.147 4.887 4.740 0.000 0.000 0.243 222 N C -0.453 175.184 175.510 0.212 0.000 1.137 222 N CA 0.437 53.631 53.050 0.241 0.000 0.862 222 N CB 0.749 39.424 38.487 0.313 0.000 1.116 222 N HN 0.542 nan 8.380 nan 0.000 0.499 223 S N -0.282 115.405 115.700 -0.021 0.000 2.614 223 S HA 0.421 4.891 4.470 0.000 0.000 0.275 223 S C 0.709 175.249 174.600 -0.100 0.000 1.161 223 S CA -0.798 57.402 58.200 0.001 0.000 0.969 223 S CB 0.654 63.878 63.200 0.040 0.000 1.059 223 S HN 0.101 nan 8.310 nan 0.000 0.482 224 I N 3.530 124.050 120.570 -0.083 0.000 2.252 224 I HA -0.137 4.033 4.170 0.000 0.000 0.245 224 I C 2.708 178.800 176.117 -0.042 0.000 1.102 224 I CA 1.664 62.916 61.300 -0.080 0.000 1.385 224 I CB -0.370 37.621 38.000 -0.014 0.000 1.064 224 I HN 0.872 nan 8.210 nan 0.000 0.414 225 S N 1.412 117.105 115.700 -0.010 0.000 2.382 225 S HA -0.183 4.287 4.470 0.000 0.000 0.228 225 S C 2.233 176.808 174.600 -0.042 0.000 1.027 225 S CA 0.999 59.185 58.200 -0.024 0.000 0.991 225 S CB -0.572 62.630 63.200 0.003 0.000 0.823 225 S HN 0.405 nan 8.310 nan 0.000 0.469 226 A N 1.414 124.215 122.820 -0.031 0.000 1.902 226 A HA 0.088 4.408 4.320 0.000 0.000 0.217 226 A C 2.435 179.992 177.584 -0.046 0.000 1.181 226 A CA 1.572 53.590 52.037 -0.031 0.000 0.623 226 A CB -1.114 17.875 19.000 -0.019 0.000 0.818 226 A HN 0.460 nan 8.150 nan 0.000 0.443 227 V N 0.292 120.168 119.914 -0.064 0.000 2.295 227 V HA -0.264 3.856 4.120 0.000 0.000 0.246 227 V C 2.575 178.630 176.094 -0.066 0.000 1.049 227 V CA 1.982 64.240 62.300 -0.070 0.000 1.024 227 V CB -0.765 31.001 31.823 -0.096 0.000 0.648 227 V HN 0.582 nan 8.190 nan 0.000 0.447 228 L N -0.189 120.986 121.223 -0.079 0.000 2.079 228 L HA -0.236 4.104 4.340 0.000 0.000 0.210 228 L C 2.594 179.407 176.870 -0.095 0.000 1.081 228 L CA 2.070 56.847 54.840 -0.104 0.000 0.752 228 L CB -0.602 41.351 42.059 -0.177 0.000 0.896 228 L HN 0.417 nan 8.230 nan 0.000 0.433 229 E N 0.377 120.529 120.200 -0.079 0.000 2.077 229 E HA -0.222 4.128 4.350 0.000 0.000 0.193 229 E C 2.120 178.705 176.600 -0.025 0.000 0.989 229 E CA 1.085 57.454 56.400 -0.052 0.000 0.800 229 E CB 0.014 29.691 29.700 -0.039 0.000 0.746 229 E HN 0.148 nan 8.360 nan 0.000 0.452 230 L N 0.942 122.151 121.223 -0.024 0.000 2.046 230 L HA -0.122 4.218 4.340 0.000 0.000 0.208 230 L C 2.433 179.306 176.870 0.006 0.000 1.077 230 L CA 1.675 56.511 54.840 -0.007 0.000 0.747 230 L CB -1.042 41.010 42.059 -0.013 0.000 0.896 230 L HN 0.459 nan 8.230 nan 0.000 0.432 231 I N -1.724 118.838 120.570 -0.012 0.000 2.315 231 I HA -0.236 3.934 4.170 0.000 0.000 0.248 231 I C 2.470 178.591 176.117 0.008 0.000 1.117 231 I CA 1.114 62.409 61.300 -0.008 0.000 1.404 231 I CB -0.607 37.365 38.000 -0.046 0.000 1.071 231 I HN 0.237 nan 8.210 nan 0.000 0.419 232 R N 1.693 122.196 120.500 0.005 0.000 2.148 232 R HA -0.001 4.339 4.340 0.000 0.000 0.227 232 R C 1.902 178.294 176.300 0.154 0.000 1.103 232 R CA 0.899 57.027 56.100 0.047 0.000 0.983 232 R CB -0.581 29.729 30.300 0.017 0.000 0.874 232 R HN 0.380 nan 8.270 nan 0.000 0.451 233 R N 1.152 121.713 120.500 0.102 0.000 2.334 233 R HA 0.092 4.432 4.340 0.000 0.000 0.216 233 R C 0.211 176.575 176.300 0.106 0.000 0.905 233 R CA 0.782 56.939 56.100 0.094 0.000 1.064 233 R CB 0.777 31.100 30.300 0.039 0.000 1.046 233 R HN 0.401 nan 8.270 nan 0.000 0.508 234 T N -4.613 110.037 114.554 0.159 0.000 2.669 234 T HA 0.285 4.635 4.350 0.000 0.000 0.283 234 T C 0.386 175.242 174.700 0.261 0.000 1.019 234 T CA -0.763 61.429 62.100 0.153 0.000 1.039 234 T CB 1.843 70.760 68.868 0.082 0.000 1.374 234 T HN -0.222 nan 8.240 nan 0.000 0.523 235 S N 0.192 116.000 115.700 0.179 0.000 2.574 235 S HA 0.382 4.852 4.470 0.000 0.000 0.242 235 S C 0.447 175.165 174.600 0.195 0.000 0.982 235 S CA -0.592 57.712 58.200 0.174 0.000 0.977 235 S CB -0.794 62.441 63.200 0.057 0.000 0.814 235 S HN 0.435 nan 8.310 nan 0.000 0.464 236 L N 1.650 122.968 121.223 0.158 0.000 2.479 236 L HA 0.531 4.871 4.340 0.000 0.000 0.249 236 L C 0.696 177.632 176.870 0.110 0.000 1.178 236 L CA -0.490 54.426 54.840 0.127 0.000 0.811 236 L CB 0.680 42.773 42.059 0.058 0.000 1.187 236 L HN 0.214 nan 8.230 nan 0.000 0.480 237 S N -1.486 114.234 115.700 0.033 0.000 2.667 237 S HA 0.748 5.218 4.470 0.000 0.000 0.292 237 S C -0.641 173.920 174.600 -0.066 0.000 1.126 237 S CA -0.684 57.462 58.200 -0.089 0.000 0.881 237 S CB 2.279 65.365 63.200 -0.190 0.000 1.132 237 S HN 0.639 nan 8.310 nan 0.000 0.492 238 T N -0.033 114.467 114.554 -0.090 0.000 2.841 238 T HA 0.643 4.993 4.350 0.000 0.000 0.296 238 T C -1.920 172.734 174.700 -0.077 0.000 1.166 238 T CA -0.783 61.274 62.100 -0.073 0.000 1.007 238 T CB 1.025 69.850 68.868 -0.072 0.000 1.253 238 T HN 0.635 nan 8.240 nan 0.000 0.511 239 L N 3.310 124.492 121.223 -0.068 0.000 2.316 239 L HA 0.680 5.020 4.340 0.000 0.000 0.280 239 L C -1.265 175.564 176.870 -0.069 0.000 1.006 239 L CA -0.694 54.107 54.840 -0.066 0.000 0.836 239 L CB 1.287 43.315 42.059 -0.052 0.000 1.221 239 L HN 0.352 nan 8.230 nan 0.000 0.418 240 L N 4.362 125.541 121.223 -0.073 0.000 2.491 240 L HA 0.650 4.990 4.340 0.000 0.000 0.254 240 L C -2.471 174.349 176.870 -0.084 0.000 1.048 240 L CA -2.220 52.578 54.840 -0.070 0.000 0.855 240 L CB 2.214 44.239 42.059 -0.057 0.000 1.466 240 L HN 0.160 nan 8.230 nan 0.000 0.409 241 P HA 0.099 nan 4.420 nan 0.000 0.264 241 P C 0.035 177.226 177.300 -0.181 0.000 1.193 241 P CA 0.228 63.242 63.100 -0.142 0.000 0.763 241 P CB 0.632 32.239 31.700 -0.156 0.000 0.810 242 A N 4.885 127.604 122.820 -0.168 0.000 1.978 242 A HA -0.216 4.104 4.320 0.000 0.000 0.220 242 A C 2.100 179.564 177.584 -0.199 0.000 1.170 242 A CA 2.100 54.047 52.037 -0.149 0.000 0.636 242 A CB -1.458 17.474 19.000 -0.114 0.000 0.810 242 A HN 0.548 nan 8.150 nan 0.000 0.448 243 A N -0.181 122.431 122.820 -0.347 0.000 2.070 243 A HA -0.074 4.246 4.320 0.000 0.000 0.220 243 A C 2.013 179.380 177.584 -0.362 0.000 1.159 243 A CA 1.417 53.181 52.037 -0.455 0.000 0.656 243 A CB -0.588 17.857 19.000 -0.925 0.000 0.800 243 A HN 0.549 nan 8.150 nan 0.000 0.453 244 I N -0.507 119.889 120.570 -0.289 0.000 2.315 244 I HA -0.245 3.925 4.170 0.000 0.000 0.248 244 I C 2.909 179.026 176.117 0.001 0.000 1.117 244 I CA 0.910 62.182 61.300 -0.046 0.000 1.404 244 I CB -0.317 37.716 38.000 0.055 0.000 1.071 244 I HN 0.358 nan 8.210 nan 0.000 0.419 245 A N 0.525 123.331 122.820 -0.023 0.000 1.933 245 A HA -0.193 4.127 4.320 0.000 0.000 0.218 245 A C 2.356 179.923 177.584 -0.027 0.000 1.175 245 A CA 2.295 54.336 52.037 0.008 0.000 0.628 245 A CB -1.042 17.943 19.000 -0.025 0.000 0.814 245 A HN 0.375 nan 8.150 nan 0.000 0.444 246 T N 0.283 114.798 114.554 -0.066 0.000 2.759 246 T HA -0.162 4.188 4.350 0.000 0.000 0.269 246 T C 1.941 176.581 174.700 -0.099 0.000 1.042 246 T CA 1.589 63.651 62.100 -0.064 0.000 1.140 246 T CB -0.248 68.585 68.868 -0.057 0.000 0.864 246 T HN 0.500 nan 8.240 nan 0.000 0.455 247 Q N 0.641 120.324 119.800 -0.194 0.000 2.224 247 Q HA -0.015 4.325 4.340 0.000 0.000 0.203 247 Q C 0.312 176.014 176.000 -0.498 0.000 0.970 247 Q CA 1.044 56.625 55.803 -0.370 0.000 0.865 247 Q CB -0.088 28.323 28.738 -0.544 0.000 0.922 247 Q HN 0.668 nan 8.270 nan 0.000 0.445 248 H N 1.191 120.272 119.070 0.018 0.000 2.505 248 H HA 0.060 4.616 4.556 -0.000 0.000 0.338 248 H C 0.768 176.098 175.328 0.004 0.000 1.057 248 H CA -0.435 55.621 56.048 0.012 0.000 1.202 248 H CB 1.384 31.152 29.762 0.010 0.000 1.466 248 H HN 0.121 nan 8.280 nan 0.000 0.499 249 D N 2.816 123.282 120.400 0.111 0.000 2.108 249 D HA -0.156 4.484 4.640 0.000 0.000 0.190 249 D C 1.702 178.036 176.300 0.056 0.000 0.995 249 D CA 1.322 55.359 54.000 0.063 0.000 0.834 249 D CB -0.820 40.013 40.800 0.054 0.000 0.967 249 D HN 0.689 nan 8.370 nan 0.000 0.446 250 G N 0.161 108.998 108.800 0.063 0.000 3.094 250 G HA2 0.288 4.248 3.960 0.000 0.000 0.208 250 G HA3 0.288 4.248 3.960 0.000 0.000 0.208 250 G C 0.549 175.458 174.900 0.014 0.000 1.189 250 G CA -0.156 44.969 45.100 0.041 0.000 0.856 250 G HN 0.251 nan 8.290 nan 0.000 0.510 251 L N -0.567 120.673 121.223 0.030 0.000 2.381 251 L HA 0.589 4.929 4.340 0.000 0.000 0.268 251 L C -0.296 176.570 176.870 -0.007 0.000 0.997 251 L CA -0.966 53.876 54.840 0.003 0.000 0.818 251 L CB 2.729 44.813 42.059 0.042 0.000 1.310 251 L HN -0.101 nan 8.230 nan 0.000 0.416 252 K N 1.625 122.001 120.400 -0.041 0.000 2.422 252 K HA 0.797 5.117 4.320 0.000 0.000 0.251 252 K C -1.319 175.246 176.600 -0.059 0.000 0.933 252 K CA -0.559 55.703 56.287 -0.042 0.000 0.798 252 K CB 2.333 34.808 32.500 -0.043 0.000 1.238 252 K HN 0.677 nan 8.250 nan 0.000 0.428 253 A N 4.962 127.751 122.820 -0.052 0.000 2.260 253 A HA 0.472 4.792 4.320 0.000 0.000 0.314 253 A C -0.571 176.982 177.584 -0.052 0.000 1.257 253 A CA -0.771 51.229 52.037 -0.062 0.000 0.871 253 A CB 0.208 19.168 19.000 -0.066 0.000 1.166 253 A HN 0.542 nan 8.150 nan 0.000 0.522 254 I N 3.320 123.856 120.570 -0.056 0.000 2.304 254 I HA 0.189 4.359 4.170 0.000 0.000 0.291 254 I C 0.978 177.074 176.117 -0.035 0.000 1.018 254 I CA -0.157 61.124 61.300 -0.031 0.000 1.260 254 I CB 0.511 38.497 38.000 -0.022 0.000 1.390 254 I HN 0.717 nan 8.210 nan 0.000 0.475 255 S N 7.313 122.997 115.700 -0.027 0.000 2.568 255 S HA 0.362 4.832 4.470 0.000 0.000 0.282 255 S C -0.140 174.440 174.600 -0.033 0.000 1.338 255 S CA -0.660 57.520 58.200 -0.034 0.000 1.045 255 S CB 0.911 64.094 63.200 -0.029 0.000 0.873 255 S HN 0.355 nan 8.310 nan 0.000 0.516 256 L N 2.926 124.125 121.223 -0.040 0.000 2.264 256 L HA 0.427 4.767 4.340 0.000 0.000 0.289 256 L C 1.432 178.280 176.870 -0.037 0.000 1.044 256 L CA -0.182 54.635 54.840 -0.038 0.000 0.807 256 L CB -0.054 41.979 42.059 -0.043 0.000 1.192 256 L HN 1.040 nan 8.230 nan 0.000 0.425 257 A N 7.699 130.499 122.820 -0.034 0.000 2.365 257 A HA -0.090 4.230 4.320 0.000 0.000 0.201 257 A C -1.385 176.181 177.584 -0.031 0.000 1.169 257 A CA 1.039 53.057 52.037 -0.032 0.000 0.869 257 A CB -2.122 16.858 19.000 -0.033 0.000 0.810 257 A HN 0.648 nan 8.150 nan 0.000 0.540 258 P HA 0.221 nan 4.420 nan 0.000 0.271 258 P C -2.430 174.847 177.300 -0.038 0.000 1.233 258 P CA -1.173 61.910 63.100 -0.028 0.000 0.764 258 P CB 0.307 31.995 31.700 -0.020 0.000 0.825 259 P HA -0.066 nan 4.420 nan 0.000 0.267 259 P C 0.257 177.505 177.300 -0.086 0.000 1.200 259 P CA 0.007 63.065 63.100 -0.069 0.000 0.772 259 P CB 0.950 32.604 31.700 -0.076 0.000 0.855 260 L N 2.198 123.360 121.223 -0.102 0.000 2.200 260 L HA 0.255 4.595 4.340 0.000 0.000 0.200 260 L C 0.379 177.096 176.870 -0.255 0.000 1.072 260 L CA 1.361 56.134 54.840 -0.112 0.000 0.787 260 L CB -0.286 41.734 42.059 -0.065 0.000 0.957 260 L HN 0.333 nan 8.230 nan 0.000 0.459 261 L N 0.473 121.540 121.223 -0.260 0.000 2.505 261 L HA 0.445 4.785 4.340 0.000 0.000 0.266 261 L C -1.457 175.257 176.870 -0.259 0.000 0.954 261 L CA -0.188 54.422 54.840 -0.382 0.000 0.852 261 L CB 1.968 43.849 42.059 -0.297 0.000 1.282 261 L HN 0.125 nan 8.230 nan 0.000 0.403 262 E N 4.376 124.419 120.200 -0.262 0.000 2.256 262 E HA 0.699 5.049 4.350 0.000 0.000 0.268 262 E C -1.266 175.252 176.600 -0.137 0.000 0.877 262 E CA -0.857 55.450 56.400 -0.156 0.000 0.757 262 E CB 2.197 31.831 29.700 -0.110 0.000 1.183 262 E HN 0.516 nan 8.360 nan 0.000 0.418 263 R N 0.834 121.280 120.500 -0.091 0.000 2.795 263 R HA 0.503 4.843 4.340 0.000 0.000 0.275 263 R C -0.971 175.416 176.300 0.145 0.000 0.981 263 R CA -0.815 55.258 56.100 -0.044 0.000 0.917 263 R CB 2.015 32.128 30.300 -0.312 0.000 1.202 263 R HN 0.259 nan 8.270 nan 0.000 0.469 264 T N 1.438 116.121 114.554 0.216 0.000 2.743 264 T HA 0.458 4.808 4.350 0.000 0.000 0.292 264 T C -0.175 174.736 174.700 0.352 0.000 0.972 264 T CA -0.541 61.695 62.100 0.227 0.000 0.967 264 T CB 1.279 70.225 68.868 0.131 0.000 0.926 264 T HN 0.651 nan 8.240 nan 0.000 0.459 265 A N 3.394 126.377 122.820 0.273 0.000 2.401 265 A HA 0.676 4.996 4.320 0.000 0.000 0.259 265 A C 0.325 177.860 177.584 -0.081 0.000 1.103 265 A CA -0.551 51.514 52.037 0.048 0.000 0.789 265 A CB 0.107 19.145 19.000 0.063 0.000 1.035 265 A HN 0.898 nan 8.150 nan 0.000 0.491 266 V N 0.505 120.308 119.914 -0.186 0.000 2.962 266 V HA 0.767 4.887 4.120 0.000 0.000 0.313 266 V C -0.773 175.197 176.094 -0.207 0.000 1.099 266 V CA -1.111 61.105 62.300 -0.140 0.000 0.971 266 V CB 1.531 33.326 31.823 -0.047 0.000 1.028 266 V HN 0.730 nan 8.190 nan 0.000 0.430 267 L N 3.527 124.672 121.223 -0.131 0.000 2.289 267 L HA 0.661 5.001 4.340 0.000 0.000 0.285 267 L C -0.391 176.452 176.870 -0.044 0.000 1.049 267 L CA -0.042 54.739 54.840 -0.097 0.000 0.804 267 L CB 1.021 43.055 42.059 -0.041 0.000 1.195 267 L HN 0.686 nan 8.230 nan 0.000 0.428 268 L N 5.489 126.689 121.223 -0.038 0.000 2.346 268 L HA 0.758 5.098 4.340 0.000 0.000 0.274 268 L C -0.459 176.424 176.870 0.023 0.000 1.007 268 L CA -0.854 53.982 54.840 -0.007 0.000 0.818 268 L CB 1.813 43.856 42.059 -0.027 0.000 1.284 268 L HN 0.649 nan 8.230 nan 0.000 0.424 269 R N 1.294 121.826 120.500 0.053 0.000 2.594 269 R HA 0.456 4.796 4.340 0.000 0.000 0.265 269 R C -1.182 175.172 176.300 0.091 0.000 1.070 269 R CA -1.006 55.147 56.100 0.088 0.000 0.909 269 R CB 1.722 32.112 30.300 0.151 0.000 1.243 269 R HN 0.556 nan 8.270 nan 0.000 0.455 270 R N 2.962 123.499 120.500 0.062 0.000 2.421 270 R HA 0.071 4.411 4.340 0.000 0.000 0.305 270 R C -0.316 175.957 176.300 -0.045 0.000 1.039 270 R CA -0.144 55.958 56.100 0.003 0.000 1.003 270 R CB 0.752 31.034 30.300 -0.029 0.000 0.959 270 R HN 0.662 nan 8.270 nan 0.000 0.427 271 K N 3.726 124.081 120.400 -0.076 0.000 2.380 271 K HA -0.134 4.186 4.320 0.000 0.000 0.267 271 K C -0.073 176.237 176.600 -0.483 0.000 0.990 271 K CA 0.150 56.326 56.287 -0.186 0.000 0.946 271 K CB 0.401 32.861 32.500 -0.068 0.000 0.937 271 K HN 0.809 nan 8.250 nan 0.000 0.491 272 N N 0.448 118.612 118.700 -0.892 0.000 2.732 272 N HA -0.173 4.567 4.740 0.000 0.000 0.250 272 N C -1.273 173.684 175.510 -0.922 0.000 1.097 272 N CA 1.347 53.834 53.050 -0.938 0.000 0.812 272 N CB -1.033 37.201 38.487 -0.422 0.000 1.148 272 N HN 0.388 nan 8.380 nan 0.000 0.572 273 S N 0.172 115.311 115.700 -0.934 0.000 2.667 273 S HA 0.328 4.798 4.470 0.000 0.000 0.304 273 S C -0.021 174.442 174.600 -0.228 0.000 1.135 273 S CA -0.669 57.270 58.200 -0.435 0.000 1.125 273 S CB 0.705 63.783 63.200 -0.204 0.000 0.996 273 S HN 0.213 nan 8.310 nan 0.000 0.474 274 W N 3.206 124.501 121.300 -0.007 0.000 2.202 274 W HA 0.225 4.884 4.660 -0.002 0.000 0.332 274 W C 0.906 177.420 176.519 -0.009 0.000 1.263 274 W CA -1.136 56.205 57.345 -0.007 0.000 1.223 274 W CB 0.610 30.066 29.460 -0.006 0.000 1.128 274 W HN 0.487 nan 8.180 nan 0.000 0.573 275 Q N 1.058 121.105 119.800 0.410 0.000 2.354 275 Q HA 0.256 4.596 4.340 0.000 0.000 0.244 275 Q C 0.372 176.410 176.000 0.065 0.000 0.969 275 Q CA -0.443 55.454 55.803 0.156 0.000 0.885 275 Q CB 0.670 29.445 28.738 0.062 0.000 1.241 275 Q HN 0.475 nan 8.270 nan 0.000 0.461 276 T N -2.293 112.287 114.554 0.043 0.000 2.816 276 T HA 0.398 4.748 4.350 0.000 0.000 0.282 276 T C 1.174 175.871 174.700 -0.005 0.000 0.993 276 T CA -0.244 61.867 62.100 0.017 0.000 0.994 276 T CB 1.050 69.927 68.868 0.014 0.000 1.025 276 T HN 0.681 nan 8.240 nan 0.000 0.529 277 A N 0.835 123.641 122.820 -0.024 0.000 1.933 277 A HA 0.176 4.496 4.320 0.000 0.000 0.218 277 A C 2.622 180.184 177.584 -0.038 0.000 1.175 277 A CA 1.791 53.796 52.037 -0.053 0.000 0.628 277 A CB -1.538 17.413 19.000 -0.083 0.000 0.814 277 A HN 1.209 nan 8.150 nan 0.000 0.444 278 A N -0.123 122.698 122.820 0.002 0.000 1.873 278 A HA 0.190 4.510 4.320 0.000 0.000 0.215 278 A C 2.520 180.222 177.584 0.197 0.000 1.186 278 A CA 2.012 54.126 52.037 0.129 0.000 0.616 278 A CB -1.048 18.052 19.000 0.166 0.000 0.823 278 A HN 1.045 nan 8.150 nan 0.000 0.442 279 A N 0.066 122.935 122.820 0.082 0.000 1.902 279 A HA -0.175 4.145 4.320 0.000 0.000 0.217 279 A C 2.115 179.784 177.584 0.142 0.000 1.181 279 A CA 1.803 53.883 52.037 0.071 0.000 0.623 279 A CB -0.436 18.578 19.000 0.024 0.000 0.818 279 A HN 0.556 nan 8.150 nan 0.000 0.443 280 K N -0.270 120.177 120.400 0.078 0.000 2.057 280 K HA -0.029 4.291 4.320 0.000 0.000 0.206 280 K C 2.336 179.012 176.600 0.127 0.000 1.050 280 K CA 1.088 57.403 56.287 0.048 0.000 0.935 280 K CB -0.374 32.097 32.500 -0.047 0.000 0.715 280 K HN 0.420 nan 8.250 nan 0.000 0.439 281 A N 1.489 124.406 122.820 0.162 0.000 1.902 281 A HA -0.189 4.132 4.320 0.000 0.000 0.217 281 A C 2.025 179.862 177.584 0.421 0.000 1.181 281 A CA 1.228 53.417 52.037 0.253 0.000 0.623 281 A CB -0.729 18.359 19.000 0.145 0.000 0.818 281 A HN 0.329 nan 8.150 nan 0.000 0.443 282 F N 0.397 120.553 119.950 0.343 0.000 2.069 282 F HA -0.183 4.344 4.527 0.000 0.000 0.298 282 F C 2.004 177.880 175.800 0.126 0.000 1.113 282 F CA 1.923 60.050 58.000 0.211 0.000 1.214 282 F CB -0.334 38.595 39.000 -0.119 0.000 0.978 282 F HN 0.245 nan 8.300 nan 0.000 0.474 283 L N -0.321 121.033 121.223 0.218 0.000 2.012 283 L HA -0.197 4.143 4.340 0.000 0.000 0.210 283 L C 1.480 178.386 176.870 0.059 0.000 1.073 283 L CA 1.429 56.330 54.840 0.102 0.000 0.748 283 L CB -0.765 41.370 42.059 0.126 0.000 0.891 283 L HN 0.247 nan 8.230 nan 0.000 0.431 287 L N 0.564 121.750 121.223 -0.061 0.000 2.131 287 L HA -0.044 4.296 4.340 0.000 0.000 0.206 287 L C 1.878 178.707 176.870 -0.068 0.000 1.087 287 L CA 1.507 56.325 54.840 -0.037 0.000 0.767 287 L CB -0.396 41.647 42.059 -0.028 0.000 0.917 287 L HN 0.307 nan 8.230 nan 0.000 0.441 288 D N 0.371 120.676 120.400 -0.159 0.000 2.097 288 D HA -0.223 4.417 4.640 0.000 0.000 0.195 288 D C 2.058 178.312 176.300 -0.077 0.000 0.989 288 D CA 1.175 55.081 54.000 -0.157 0.000 0.827 288 D CB -0.104 40.549 40.800 -0.245 0.000 0.966 288 D HN 0.167 nan 8.370 nan 0.000 0.456 289 K N 0.151 120.510 120.400 -0.068 0.000 2.209 289 K HA -0.102 4.218 4.320 0.000 0.000 0.204 289 K C 1.273 177.908 176.600 0.059 0.000 1.048 289 K CA 1.006 57.277 56.287 -0.026 0.000 0.940 289 K CB 0.012 32.461 32.500 -0.084 0.000 0.729 289 K HN 0.171 nan 8.250 nan 0.000 0.451 290 C N 0.381 119.731 119.300 0.083 0.000 2.780 290 C HA 0.388 4.848 4.460 0.000 0.000 0.267 290 C C 1.381 176.401 174.990 0.049 0.000 1.266 290 C CA -0.558 58.523 59.018 0.105 0.000 1.709 290 C CB -0.622 27.185 27.740 0.113 0.000 1.975 290 C HN 0.539 nan 8.230 nan 0.000 0.582 291 A N 0.000 122.831 122.820 0.018 0.000 2.254 291 A HA 0.000 4.320 4.320 0.000 0.000 0.244 291 A CA 0.000 52.040 52.037 0.005 0.000 0.836 291 A CB 0.000 18.990 19.000 -0.016 0.000 0.831 291 A HN 0.000 nan 8.150 nan 0.000 0.486