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 3oyf_1_B DATA FIRST_RESID 116 DATA SEQUENCE DRPQKPFDKF FIDYIGPLPP SQGYLYVLVV VDGMTGFTWL YPTKAPSTSA DATA SEQUENCE TVKSLNVLTS IAIPKVIHSD QGAAFTSSTF AEWAKERGIH LEFSTPYHPQ DATA SEQUENCE SSGKVERKNS DIKRLLTKLL VGRPTKWYDL LPVVQLALNN TYSPVLKYTP DATA SEQUENCE HQLLFGIDSN TPFANQDTLD LTREEELSLL QEIR 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 116 D HA 0.000 nan 4.640 nan 0.000 0.175 116 D C 0.000 176.299 176.300 -0.001 0.000 2.045 116 D CA 0.000 53.999 54.000 -0.002 0.000 0.868 116 D CB 0.000 40.800 40.800 -0.001 0.000 0.688 117 R N 2.340 122.838 120.500 -0.003 0.000 2.543 117 R HA 0.672 5.011 4.340 -0.002 0.000 0.277 117 R C -2.003 174.297 176.300 0.000 0.000 1.074 117 R CA -1.066 55.032 56.100 -0.002 0.000 1.076 117 R CB -0.410 29.887 30.300 -0.004 0.000 0.993 117 R HN 0.059 nan 8.270 nan 0.000 0.459 118 P HA -0.067 nan 4.420 nan 0.000 0.267 118 P C -0.795 176.506 177.300 0.002 0.000 1.200 118 P CA -0.222 62.879 63.100 0.002 0.000 0.772 118 P CB 0.532 32.233 31.700 0.001 0.000 0.855 119 Q N 1.934 121.737 119.800 0.005 0.000 2.364 119 Q HA 0.140 4.478 4.340 -0.002 0.000 0.267 119 Q C -0.341 175.656 176.000 -0.006 0.000 0.999 119 Q CA 0.234 56.042 55.803 0.008 0.000 0.886 119 Q CB 0.484 29.233 28.738 0.017 0.000 1.243 119 Q HN 0.248 nan 8.270 nan 0.000 0.415 120 K N 2.981 123.374 120.400 -0.010 0.000 2.482 120 K HA 0.506 4.825 4.320 -0.002 0.000 0.257 120 K C -2.661 173.888 176.600 -0.085 0.000 0.969 120 K CA -2.196 54.063 56.287 -0.047 0.000 0.842 120 K CB 1.375 33.858 32.500 -0.029 0.000 1.359 120 K HN 0.414 nan 8.250 nan 0.000 0.441 121 P HA 0.127 nan 4.420 nan 0.000 0.266 121 P C -0.359 176.676 177.300 -0.441 0.000 1.195 121 P CA 0.290 63.106 63.100 -0.473 0.000 0.768 121 P CB 0.021 31.162 31.700 -0.933 0.000 0.838 122 F N -1.215 118.848 119.950 0.189 0.000 2.517 122 F HA -0.278 4.247 4.527 -0.002 0.000 0.434 122 F C 1.304 177.024 175.800 -0.134 0.000 0.564 122 F CA 0.467 58.451 58.000 -0.027 0.000 1.414 122 F CB -1.884 37.066 39.000 -0.084 0.000 2.009 122 F HN 0.260 nan 8.300 nan 0.000 0.274 123 D N 0.825 121.279 120.400 0.089 0.000 2.144 123 D HA -0.040 4.598 4.640 -0.002 0.000 0.199 123 D C 0.904 177.204 176.300 -0.000 0.000 0.984 123 D CA 1.804 55.822 54.000 0.031 0.000 0.834 123 D CB 0.089 40.911 40.800 0.038 0.000 0.955 123 D HN 0.400 nan 8.370 nan 0.000 0.465 124 K N -0.527 119.915 120.400 0.070 0.000 2.565 124 K HA 0.195 4.514 4.320 -0.002 0.000 0.251 124 K C -1.732 175.037 176.600 0.282 0.000 0.956 124 K CA -0.527 55.772 56.287 0.019 0.000 0.809 124 K CB 1.088 33.557 32.500 -0.052 0.000 1.267 124 K HN -0.310 nan 8.250 nan 0.000 0.438 125 F N 3.710 123.620 119.950 -0.066 0.000 2.436 125 F HA 0.489 5.014 4.527 -0.002 0.000 0.340 125 F C -0.322 175.412 175.800 -0.111 0.000 1.113 125 F CA -1.103 56.926 58.000 0.049 0.000 1.022 125 F CB 0.868 39.917 39.000 0.081 0.000 1.128 125 F HN 0.333 nan 8.300 nan 0.000 0.466 126 F N 4.480 124.568 119.950 0.230 0.000 2.427 126 F HA 0.568 5.094 4.527 -0.003 0.000 0.346 126 F C 0.322 176.155 175.800 0.056 0.000 1.120 126 F CA -0.834 57.242 58.000 0.125 0.000 1.033 126 F CB 1.264 40.298 39.000 0.057 0.000 1.126 126 F HN 0.277 nan 8.300 nan 0.000 0.462 127 I N -0.184 120.445 120.570 0.098 0.000 2.740 127 I HA 0.879 5.048 4.170 -0.002 0.000 0.303 127 I C -1.546 174.486 176.117 -0.142 0.000 1.044 127 I CA -0.608 60.645 61.300 -0.079 0.000 1.064 127 I CB 2.381 40.232 38.000 -0.249 0.000 1.249 127 I HN 0.434 nan 8.210 nan 0.000 0.433 128 D N 2.182 122.530 120.400 -0.087 0.000 2.685 128 D HA 0.401 5.039 4.640 -0.002 0.000 0.236 128 D C -1.923 174.403 176.300 0.044 0.000 1.233 128 D CA -0.298 53.751 54.000 0.081 0.000 0.760 128 D CB 1.593 42.469 40.800 0.125 0.000 1.410 128 D HN 0.535 nan 8.370 nan 0.000 0.439 129 Y N 0.857 121.327 120.300 0.283 0.000 2.352 129 Y HA 0.628 5.176 4.550 -0.002 0.000 0.326 129 Y C 0.201 176.204 175.900 0.172 0.000 1.166 129 Y CA -0.406 57.826 58.100 0.220 0.000 1.182 129 Y CB 1.328 39.891 38.460 0.173 0.000 1.216 129 Y HN 0.221 nan 8.280 nan 0.000 0.474 130 I N 2.130 122.899 120.570 0.331 0.000 2.466 130 I HA 0.686 4.854 4.170 -0.002 0.000 0.289 130 I C 0.080 176.273 176.117 0.128 0.000 1.026 130 I CA -0.156 61.239 61.300 0.158 0.000 1.078 130 I CB 1.668 39.680 38.000 0.019 0.000 1.249 130 I HN 0.805 nan 8.210 nan 0.000 0.429 131 G N 6.465 115.269 108.800 0.007 0.000 2.359 131 G HA2 0.078 4.036 3.960 -0.002 0.000 0.303 131 G HA3 0.078 4.036 3.960 -0.002 0.000 0.303 131 G C -3.257 171.491 174.900 -0.253 0.000 1.293 131 G CA -1.010 43.909 45.100 -0.301 0.000 0.964 131 G HN 0.356 nan 8.290 nan 0.000 0.531 132 P HA 0.609 nan 4.420 nan 0.000 0.272 132 P C -0.162 176.904 177.300 -0.391 0.000 1.223 132 P CA -0.229 62.407 63.100 -0.773 0.000 0.784 132 P CB 0.688 32.151 31.700 -0.396 0.000 0.923 133 L N 2.008 123.039 121.223 -0.320 0.000 2.256 133 L HA 0.571 4.910 4.340 -0.002 0.000 0.261 133 L C -2.310 174.589 176.870 0.048 0.000 1.022 133 L CA -2.718 52.021 54.840 -0.168 0.000 0.828 133 L CB 1.300 43.136 42.059 -0.370 0.000 1.374 133 L HN 0.158 nan 8.230 nan 0.000 0.436 134 P HA 0.144 nan 4.420 nan 0.000 0.268 134 P C -2.550 174.963 177.300 0.355 0.000 1.205 134 P CA -0.978 62.244 63.100 0.204 0.000 0.771 134 P CB -0.253 31.561 31.700 0.191 0.000 0.858 135 P HA 0.030 nan 4.420 nan 0.000 0.264 135 P C -0.358 176.979 177.300 0.062 0.000 1.193 135 P CA 0.617 63.809 63.100 0.154 0.000 0.763 135 P CB 0.350 32.085 31.700 0.059 0.000 0.810 136 S N 3.149 118.786 115.700 -0.106 0.000 2.707 136 S HA 0.146 4.615 4.470 -0.002 0.000 0.303 136 S C -0.173 174.251 174.600 -0.292 0.000 1.132 136 S CA -0.404 57.555 58.200 -0.402 0.000 1.046 136 S CB 0.054 62.545 63.200 -1.182 0.000 1.004 136 S HN 0.433 nan 8.310 nan 0.000 0.483 137 Q N 2.594 122.248 119.800 -0.243 0.000 2.437 137 Q HA -0.250 4.088 4.340 -0.002 0.000 0.274 137 Q C 1.001 176.852 176.000 -0.247 0.000 1.165 137 Q CA 1.364 57.007 55.803 -0.267 0.000 0.925 137 Q CB -2.146 26.267 28.738 -0.542 0.000 1.327 137 Q HN 1.738 nan 8.270 nan 0.000 0.505 138 G N -1.927 106.751 108.800 -0.204 0.000 2.199 138 G HA2 -0.350 3.609 3.960 -0.002 0.000 0.254 138 G HA3 -0.350 3.609 3.960 -0.002 0.000 0.254 138 G C -0.134 174.593 174.900 -0.288 0.000 0.982 138 G CA 0.343 45.285 45.100 -0.263 0.000 0.632 138 G HN 0.355 nan 8.290 nan 0.000 0.529 139 Y N -0.607 119.685 120.300 -0.012 0.000 2.335 139 Y HA 0.691 5.241 4.550 -0.001 0.000 0.323 139 Y C 1.536 177.644 175.900 0.347 0.000 1.224 139 Y CA -0.364 57.837 58.100 0.167 0.000 1.241 139 Y CB 1.180 39.759 38.460 0.199 0.000 1.235 139 Y HN -0.015 nan 8.280 nan 0.000 0.492 140 L N 0.691 122.280 121.223 0.609 0.000 2.948 140 L HA 0.272 4.610 4.340 -0.002 0.000 0.259 140 L C -0.867 176.097 176.870 0.157 0.000 1.136 140 L CA -0.008 55.074 54.840 0.403 0.000 0.959 140 L CB 0.505 42.704 42.059 0.234 0.000 1.370 140 L HN 0.583 nan 8.230 nan 0.000 0.552 141 Y N -1.190 119.344 120.300 0.389 0.000 2.662 141 Y HA 0.621 5.169 4.550 -0.003 0.000 0.335 141 Y C -0.353 175.714 175.900 0.278 0.000 1.066 141 Y CA -1.120 57.133 58.100 0.255 0.000 1.116 141 Y CB 2.151 40.764 38.460 0.255 0.000 1.308 141 Y HN -0.494 nan 8.280 nan 0.000 0.502 142 V N 2.445 122.577 119.914 0.363 0.000 2.525 142 V HA 0.285 4.404 4.120 -0.002 0.000 0.299 142 V C -1.083 175.137 176.094 0.211 0.000 1.034 142 V CA -0.721 61.719 62.300 0.233 0.000 0.863 142 V CB 1.762 33.594 31.823 0.015 0.000 0.999 142 V HN 0.491 nan 8.190 nan 0.000 0.423 143 L N 6.709 128.015 121.223 0.137 0.000 2.319 143 L HA 0.581 4.920 4.340 -0.002 0.000 0.280 143 L C -0.340 176.534 176.870 0.007 0.000 1.099 143 L CA 0.492 55.244 54.840 -0.147 0.000 0.828 143 L CB 1.324 43.292 42.059 -0.151 0.000 1.150 143 L HN 0.460 nan 8.230 nan 0.000 0.442 144 V N 6.101 125.991 119.914 -0.040 0.000 2.417 144 V HA 0.543 4.662 4.120 -0.002 0.000 0.291 144 V C -0.436 175.689 176.094 0.052 0.000 1.024 144 V CA -0.608 61.700 62.300 0.015 0.000 0.861 144 V CB 1.732 33.555 31.823 0.000 0.000 0.985 144 V HN 0.547 nan 8.190 nan 0.000 0.436 145 V N 5.416 125.404 119.914 0.123 0.000 2.531 145 V HA 0.594 4.712 4.120 -0.002 0.000 0.301 145 V C -0.487 175.713 176.094 0.176 0.000 1.034 145 V CA -0.617 61.778 62.300 0.158 0.000 0.865 145 V CB 2.057 33.994 31.823 0.191 0.000 0.995 145 V HN 0.565 nan 8.190 nan 0.000 0.424 146 V N 3.020 123.029 119.914 0.158 0.000 2.531 146 V HA 0.364 4.482 4.120 -0.002 0.000 0.301 146 V C -0.541 175.687 176.094 0.224 0.000 1.034 146 V CA -0.612 61.769 62.300 0.134 0.000 0.865 146 V CB 2.105 33.965 31.823 0.063 0.000 0.995 146 V HN 1.008 nan 8.190 nan 0.000 0.424 147 D N 3.560 124.078 120.400 0.196 0.000 2.390 147 D HA 0.347 4.985 4.640 -0.002 0.000 0.249 147 D C 1.273 177.745 176.300 0.287 0.000 1.144 147 D CA 0.869 55.059 54.000 0.317 0.000 0.880 147 D CB 1.914 42.902 40.800 0.313 0.000 1.182 147 D HN 0.561 nan 8.370 nan 0.000 0.451 148 G N 3.610 112.655 108.800 0.409 0.000 2.414 148 G HA2 -0.260 3.698 3.960 -0.002 0.000 0.215 148 G HA3 -0.260 3.698 3.960 -0.002 0.000 0.215 148 G C 1.348 176.339 174.900 0.152 0.000 1.188 148 G CA 0.428 45.742 45.100 0.357 0.000 0.783 148 G HN 0.545 nan 8.290 nan 0.000 0.537 149 M N 1.730 121.406 119.600 0.125 0.000 2.080 149 M HA -0.102 4.376 4.480 -0.002 0.000 0.260 149 M C 2.631 178.933 176.300 0.004 0.000 1.068 149 M CA 2.509 57.833 55.300 0.040 0.000 1.109 149 M CB -0.925 31.676 32.600 0.001 0.000 1.342 149 M HN 0.411 nan 8.290 nan 0.000 0.405 150 T N -3.674 110.879 114.554 -0.002 0.000 3.051 150 T HA 0.288 4.637 4.350 -0.002 0.000 0.255 150 T C 1.435 176.128 174.700 -0.013 0.000 1.085 150 T CA 0.970 63.055 62.100 -0.025 0.000 1.109 150 T CB -0.135 68.692 68.868 -0.068 0.000 0.921 150 T HN 0.645 nan 8.240 nan 0.000 0.488 151 G N 1.018 109.814 108.800 -0.006 0.000 2.148 151 G HA2 -0.257 3.702 3.960 -0.002 0.000 0.254 151 G HA3 -0.257 3.702 3.960 -0.002 0.000 0.254 151 G C -0.088 174.750 174.900 -0.103 0.000 0.981 151 G CA -0.001 45.065 45.100 -0.056 0.000 0.670 151 G HN 0.632 nan 8.290 nan 0.000 0.528 152 F N 2.244 122.042 119.950 -0.254 0.000 2.572 152 F HA 0.468 4.994 4.527 -0.002 0.000 0.370 152 F C 0.920 176.395 175.800 -0.542 0.000 1.103 152 F CA 1.170 58.890 58.000 -0.467 0.000 1.286 152 F CB 0.841 39.442 39.000 -0.666 0.000 1.105 152 F HN 0.024 nan 8.300 nan 0.000 0.583 153 T N 5.930 119.984 114.554 -0.834 0.000 2.807 153 T HA 0.279 4.627 4.350 -0.002 0.000 0.279 153 T C -1.005 173.328 174.700 -0.610 0.000 0.993 153 T CA -0.428 61.366 62.100 -0.510 0.000 0.970 153 T CB 0.754 69.381 68.868 -0.402 0.000 0.950 153 T HN 0.426 nan 8.240 nan 0.000 0.441 154 W N 3.461 124.695 121.300 -0.110 0.000 2.632 154 W HA 0.589 5.247 4.660 -0.003 0.000 0.328 154 W C -1.024 175.327 176.519 -0.279 0.000 1.044 154 W CA -0.897 56.348 57.345 -0.167 0.000 1.225 154 W CB 1.392 30.834 29.460 -0.030 0.000 1.396 154 W HN 0.324 nan 8.180 nan 0.000 0.499 155 L N 3.301 124.373 121.223 -0.253 0.000 2.346 155 L HA 0.512 4.851 4.340 -0.002 0.000 0.276 155 L C -1.332 175.220 176.870 -0.529 0.000 1.006 155 L CA -1.088 53.598 54.840 -0.256 0.000 0.817 155 L CB 1.483 43.443 42.059 -0.166 0.000 1.272 155 L HN 0.260 nan 8.230 nan 0.000 0.421 156 Y N 2.706 123.052 120.300 0.078 0.000 2.346 156 Y HA 0.366 4.915 4.550 -0.003 0.000 0.332 156 Y C -2.262 173.711 175.900 0.123 0.000 0.985 156 Y CA -2.544 55.602 58.100 0.077 0.000 1.112 156 Y CB 1.801 40.309 38.460 0.080 0.000 1.170 156 Y HN 0.353 nan 8.280 nan 0.000 0.447 157 P HA 0.127 nan 4.420 nan 0.000 0.271 157 P C -0.304 177.208 177.300 0.354 0.000 1.220 157 P CA 0.059 63.307 63.100 0.246 0.000 0.768 157 P CB 1.458 33.048 31.700 -0.184 0.000 0.848 158 T N -0.630 114.283 114.554 0.597 0.000 2.887 158 T HA 0.415 4.763 4.350 -0.002 0.000 0.292 158 T C 0.645 175.723 174.700 0.630 0.000 1.087 158 T CA -0.834 61.629 62.100 0.605 0.000 1.009 158 T CB 1.898 71.040 68.868 0.456 0.000 1.203 158 T HN 0.214 nan 8.240 nan 0.000 0.518 159 K N -0.055 120.573 120.400 0.380 0.000 2.367 159 K HA 0.575 4.894 4.320 -0.002 0.000 0.194 159 K C 0.409 177.120 176.600 0.185 0.000 1.027 159 K CA -0.001 56.435 56.287 0.249 0.000 1.075 159 K CB 0.736 33.271 32.500 0.059 0.000 0.845 159 K HN 0.775 nan 8.250 nan 0.000 0.529 160 A N 1.566 124.385 122.820 -0.001 0.000 2.605 160 A HA 0.375 4.694 4.320 -0.002 0.000 0.294 160 A C -2.836 174.269 177.584 -0.798 0.000 1.062 160 A CA -1.106 50.709 52.037 -0.370 0.000 0.682 160 A CB 1.181 20.051 19.000 -0.217 0.000 1.278 160 A HN -0.167 nan 8.150 nan 0.000 0.410 161 P HA 0.198 nan 4.420 nan 0.000 0.212 161 P C -0.108 176.646 177.300 -0.909 0.000 1.816 161 P CA 0.171 62.320 63.100 -1.586 0.000 0.944 161 P CB -0.343 30.475 31.700 -1.469 0.000 1.896 162 S N -1.680 113.681 115.700 -0.565 0.000 2.690 162 S HA 0.349 4.818 4.470 -0.002 0.000 0.291 162 S C 1.346 175.796 174.600 -0.251 0.000 1.138 162 S CA -0.369 57.626 58.200 -0.342 0.000 1.013 162 S CB 0.550 63.617 63.200 -0.222 0.000 1.053 162 S HN 0.008 nan 8.310 nan 0.000 0.539 163 T N 1.859 116.293 114.554 -0.200 0.000 2.699 163 T HA -0.180 4.169 4.350 -0.002 0.000 0.268 163 T C 2.153 176.810 174.700 -0.071 0.000 1.036 163 T CA 2.086 64.109 62.100 -0.129 0.000 1.147 163 T CB -0.712 68.133 68.868 -0.038 0.000 0.862 163 T HN 0.790 nan 8.240 nan 0.000 0.446 164 S N 1.446 117.111 115.700 -0.058 0.000 2.359 164 S HA -0.115 4.353 4.470 -0.002 0.000 0.224 164 S C 2.365 176.950 174.600 -0.025 0.000 1.035 164 S CA 1.481 59.663 58.200 -0.031 0.000 1.018 164 S CB -0.550 62.636 63.200 -0.024 0.000 0.876 164 S HN 0.519 nan 8.310 nan 0.000 0.448 165 A N 0.287 123.095 122.820 -0.020 0.000 2.015 165 A HA 0.045 4.363 4.320 -0.002 0.000 0.219 165 A C 2.333 179.959 177.584 0.069 0.000 1.163 165 A CA 1.885 53.949 52.037 0.045 0.000 0.646 165 A CB -1.242 17.795 19.000 0.062 0.000 0.806 165 A HN 0.631 nan 8.150 nan 0.000 0.448 166 T N -0.652 113.924 114.554 0.038 0.000 2.812 166 T HA -0.064 4.284 4.350 -0.002 0.000 0.264 166 T C 1.884 176.487 174.700 -0.161 0.000 1.042 166 T CA 1.393 63.494 62.100 0.002 0.000 1.140 166 T CB -0.303 68.534 68.868 -0.051 0.000 0.870 166 T HN 0.134 nan 8.240 nan 0.000 0.445 167 V N 1.495 121.286 119.914 -0.206 0.000 2.295 167 V HA -0.174 3.945 4.120 -0.002 0.000 0.246 167 V C 2.476 178.452 176.094 -0.196 0.000 1.049 167 V CA 1.638 63.697 62.300 -0.402 0.000 1.024 167 V CB -0.463 31.176 31.823 -0.306 0.000 0.648 167 V HN 0.425 nan 8.190 nan 0.000 0.447 168 K N -0.148 120.205 120.400 -0.079 0.000 2.063 168 K HA -0.158 4.160 4.320 -0.002 0.000 0.208 168 K C 2.431 178.986 176.600 -0.075 0.000 1.048 168 K CA 1.844 58.117 56.287 -0.024 0.000 0.928 168 K CB -0.306 32.210 32.500 0.026 0.000 0.713 168 K HN 0.365 nan 8.250 nan 0.000 0.442 169 S N 1.039 116.662 115.700 -0.128 0.000 2.357 169 S HA -0.016 4.452 4.470 -0.002 0.000 0.221 169 S C 1.833 176.136 174.600 -0.495 0.000 1.031 169 S CA 0.879 58.880 58.200 -0.332 0.000 0.982 169 S CB -0.124 62.942 63.200 -0.224 0.000 0.853 169 S HN 0.190 nan 8.310 nan 0.000 0.458 170 L N 1.733 122.779 121.223 -0.295 0.000 2.201 170 L HA -0.076 4.263 4.340 -0.002 0.000 0.212 170 L C 2.035 178.939 176.870 0.056 0.000 1.105 170 L CA 0.623 55.369 54.840 -0.156 0.000 0.775 170 L CB -0.696 41.263 42.059 -0.166 0.000 0.913 170 L HN 0.260 nan 8.230 nan 0.000 0.440 171 N N 0.037 118.780 118.700 0.072 0.000 2.104 171 N HA -0.153 4.585 4.740 -0.002 0.000 0.190 171 N C 1.885 177.417 175.510 0.037 0.000 1.024 171 N CA 1.196 54.339 53.050 0.155 0.000 0.853 171 N CB -0.374 38.199 38.487 0.143 0.000 1.008 171 N HN 0.102 nan 8.380 nan 0.000 0.424 172 V N 1.103 120.974 119.914 -0.072 0.000 2.261 172 V HA -0.184 3.935 4.120 -0.002 0.000 0.246 172 V C 2.358 178.425 176.094 -0.046 0.000 1.047 172 V CA 1.186 63.450 62.300 -0.060 0.000 1.015 172 V CB -0.638 31.132 31.823 -0.089 0.000 0.642 172 V HN 0.207 nan 8.190 nan 0.000 0.446 173 L N 1.105 122.242 121.223 -0.144 0.000 2.083 173 L HA -0.140 4.198 4.340 -0.002 0.000 0.209 173 L C 2.478 179.306 176.870 -0.071 0.000 1.083 173 L CA 2.727 57.498 54.840 -0.115 0.000 0.752 173 L CB -0.948 41.007 42.059 -0.172 0.000 0.899 173 L HN 0.612 nan 8.230 nan 0.000 0.433 174 T N -4.076 110.477 114.554 -0.002 0.000 3.148 174 T HA -0.004 4.345 4.350 -0.002 0.000 0.253 174 T C 1.696 176.367 174.700 -0.047 0.000 1.134 174 T CA 0.638 62.730 62.100 -0.013 0.000 1.051 174 T CB -0.608 68.290 68.868 0.051 0.000 0.959 174 T HN 0.473 nan 8.240 nan 0.000 0.525 175 S N 0.012 115.700 115.700 -0.020 0.000 2.593 175 S HA 0.254 4.722 4.470 -0.002 0.000 0.217 175 S C 1.486 176.073 174.600 -0.022 0.000 0.966 175 S CA -0.274 57.914 58.200 -0.020 0.000 0.914 175 S CB -0.570 62.635 63.200 0.008 0.000 0.776 175 S HN 0.537 nan 8.310 nan 0.000 0.523 176 I N 0.919 121.469 120.570 -0.033 0.000 3.300 176 I HA 0.487 4.655 4.170 -0.002 0.000 0.279 176 I C 0.925 176.980 176.117 -0.104 0.000 1.172 176 I CA 0.571 61.857 61.300 -0.023 0.000 1.431 176 I CB 0.516 38.544 38.000 0.046 0.000 1.240 176 I HN 0.412 nan 8.210 nan 0.000 0.453 177 A N 0.769 123.487 122.820 -0.169 0.000 2.566 177 A HA 0.714 5.032 4.320 -0.002 0.000 0.297 177 A C -1.210 176.177 177.584 -0.330 0.000 1.059 177 A CA -0.381 51.437 52.037 -0.365 0.000 0.691 177 A CB 1.082 19.774 19.000 -0.513 0.000 1.282 177 A HN 0.058 nan 8.150 nan 0.000 0.401 178 I N 3.328 123.635 120.570 -0.438 0.000 2.354 178 I HA 0.418 4.586 4.170 -0.002 0.000 0.292 178 I C -2.117 173.699 176.117 -0.501 0.000 0.989 178 I CA -2.008 59.059 61.300 -0.388 0.000 1.188 178 I CB 2.182 39.996 38.000 -0.310 0.000 1.342 178 I HN 0.470 nan 8.210 nan 0.000 0.457 179 P HA 0.277 nan 4.420 nan 0.000 0.282 179 P C -0.284 176.796 177.300 -0.368 0.000 1.249 179 P CA -0.582 62.078 63.100 -0.734 0.000 0.806 179 P CB 1.587 32.553 31.700 -1.223 0.000 0.984 180 K N 0.299 120.556 120.400 -0.237 0.000 2.097 180 K HA 0.077 4.395 4.320 -0.002 0.000 0.205 180 K C 0.381 176.913 176.600 -0.114 0.000 1.050 180 K CA 1.015 57.214 56.287 -0.147 0.000 0.938 180 K CB 0.004 32.448 32.500 -0.093 0.000 0.718 180 K HN 0.264 nan 8.250 nan 0.000 0.442 181 V N 1.750 121.588 119.914 -0.127 0.000 2.638 181 V HA 0.318 4.437 4.120 -0.002 0.000 0.306 181 V C -0.710 175.307 176.094 -0.128 0.000 1.052 181 V CA -0.774 61.481 62.300 -0.075 0.000 0.885 181 V CB 2.045 33.849 31.823 -0.032 0.000 0.999 181 V HN 0.073 nan 8.190 nan 0.000 0.424 182 I N 3.695 124.193 120.570 -0.121 0.000 2.321 182 I HA 0.404 4.573 4.170 -0.002 0.000 0.291 182 I C -0.307 175.674 176.117 -0.226 0.000 0.998 182 I CA -0.400 60.836 61.300 -0.106 0.000 1.227 182 I CB 1.171 39.175 38.000 0.008 0.000 1.368 182 I HN 0.717 nan 8.210 nan 0.000 0.466 183 H N 5.634 124.468 119.070 -0.393 0.000 2.467 183 H HA 0.624 5.179 4.556 -0.002 0.000 0.326 183 H C -0.483 174.686 175.328 -0.265 0.000 1.094 183 H CA -0.236 55.567 56.048 -0.408 0.000 1.253 183 H CB 1.055 30.420 29.762 -0.662 0.000 1.439 183 H HN 0.660 nan 8.280 nan 0.000 0.479 184 S N 2.660 118.062 115.700 -0.498 0.000 2.671 184 S HA 0.301 4.770 4.470 -0.002 0.000 0.277 184 S C -0.867 173.718 174.600 -0.026 0.000 1.165 184 S CA -0.954 57.130 58.200 -0.193 0.000 0.822 184 S CB 1.457 64.365 63.200 -0.487 0.000 1.150 184 S HN 0.753 nan 8.310 nan 0.000 0.479 185 D N 0.051 120.573 120.400 0.204 0.000 2.398 185 D HA 0.158 4.796 4.640 -0.002 0.000 0.264 185 D C 0.121 176.633 176.300 0.352 0.000 1.263 185 D CA -0.427 53.724 54.000 0.251 0.000 1.037 185 D CB -0.068 40.860 40.800 0.212 0.000 1.101 185 D HN 0.601 nan 8.370 nan 0.000 0.551 186 Q N -0.447 119.462 119.800 0.182 0.000 2.297 186 Q HA 0.264 4.602 4.340 -0.002 0.000 0.265 186 Q C 0.534 176.548 176.000 0.024 0.000 0.904 186 Q CA -0.343 55.501 55.803 0.068 0.000 0.969 186 Q CB 0.234 28.917 28.738 -0.091 0.000 1.115 186 Q HN 0.545 nan 8.270 nan 0.000 0.433 187 G N 0.413 109.290 108.800 0.130 0.000 2.464 187 G HA2 0.074 4.032 3.960 -0.002 0.000 0.231 187 G HA3 0.074 4.032 3.960 -0.002 0.000 0.231 187 G C 0.981 175.745 174.900 -0.226 0.000 1.267 187 G CA 0.326 45.364 45.100 -0.103 0.000 0.863 187 G HN 0.389 nan 8.290 nan 0.000 0.559 188 A N 2.377 125.028 122.820 -0.281 0.000 1.877 188 A HA 0.145 4.464 4.320 -0.002 0.000 0.216 188 A C 2.852 180.258 177.584 -0.296 0.000 1.186 188 A CA 2.481 54.376 52.037 -0.237 0.000 0.620 188 A CB -0.888 17.984 19.000 -0.213 0.000 0.822 188 A HN 1.563 nan 8.150 nan 0.000 0.443 189 A N -0.972 121.542 122.820 -0.510 0.000 1.948 189 A HA -0.092 4.227 4.320 -0.002 0.000 0.220 189 A C 1.748 179.035 177.584 -0.494 0.000 1.177 189 A CA 1.902 53.595 52.037 -0.573 0.000 0.636 189 A CB -0.738 17.786 19.000 -0.792 0.000 0.815 189 A HN 0.539 nan 8.150 nan 0.000 0.449 190 F N -0.302 119.544 119.950 -0.173 0.000 2.698 190 F HA 0.095 4.621 4.527 -0.002 0.000 0.295 190 F C 2.333 178.285 175.800 0.253 0.000 1.124 190 F CA 1.089 59.013 58.000 -0.126 0.000 1.426 190 F CB -0.776 38.240 39.000 0.028 0.000 1.120 190 F HN 0.272 nan 8.300 nan 0.000 0.583 191 T N -2.978 111.681 114.554 0.174 0.000 3.069 191 T HA 0.120 4.469 4.350 -0.002 0.000 0.252 191 T C 0.919 175.647 174.700 0.046 0.000 1.053 191 T CA 0.167 62.272 62.100 0.008 0.000 0.964 191 T CB -0.721 67.990 68.868 -0.261 0.000 1.005 191 T HN 0.115 nan 8.240 nan 0.000 0.532 192 S N 2.019 117.769 115.700 0.083 0.000 2.573 192 S HA 0.167 4.635 4.470 -0.002 0.000 0.277 192 S C 1.623 176.303 174.600 0.133 0.000 1.346 192 S CA -0.047 58.196 58.200 0.073 0.000 1.034 192 S CB 1.121 64.352 63.200 0.052 0.000 0.879 192 S HN 0.498 nan 8.310 nan 0.000 0.528 193 S N 1.607 117.359 115.700 0.086 0.000 2.428 193 S HA -0.107 4.362 4.470 -0.002 0.000 0.230 193 S C 1.635 176.306 174.600 0.118 0.000 1.014 193 S CA 1.051 59.306 58.200 0.091 0.000 0.957 193 S CB -1.427 61.804 63.200 0.052 0.000 0.784 193 S HN 0.819 nan 8.310 nan 0.000 0.499 194 T N 1.747 116.376 114.554 0.126 0.000 2.684 194 T HA -0.056 4.293 4.350 -0.002 0.000 0.267 194 T C 1.283 176.124 174.700 0.236 0.000 1.036 194 T CA 1.556 63.745 62.100 0.149 0.000 1.148 194 T CB -0.669 68.272 68.868 0.123 0.000 0.863 194 T HN 0.456 nan 8.240 nan 0.000 0.436 195 F N 2.098 122.116 119.950 0.114 0.000 2.186 195 F HA 0.090 4.616 4.527 -0.002 0.000 0.299 195 F C 2.460 178.411 175.800 0.252 0.000 1.090 195 F CA 0.572 58.674 58.000 0.169 0.000 1.307 195 F CB -0.695 38.393 39.000 0.146 0.000 1.019 195 F HN 0.144 nan 8.300 nan 0.000 0.489 196 A N -0.013 122.937 122.820 0.218 0.000 1.902 196 A HA -0.169 4.150 4.320 -0.002 0.000 0.217 196 A C 2.181 179.785 177.584 0.033 0.000 1.181 196 A CA 1.713 53.810 52.037 0.100 0.000 0.623 196 A CB -0.689 18.389 19.000 0.128 0.000 0.818 196 A HN 0.357 nan 8.150 nan 0.000 0.443 197 E N -0.985 119.258 120.200 0.072 0.000 2.038 197 E HA -0.245 4.104 4.350 -0.002 0.000 0.195 197 E C 1.681 178.296 176.600 0.025 0.000 1.000 197 E CA 1.399 57.827 56.400 0.046 0.000 0.803 197 E CB -0.663 29.080 29.700 0.071 0.000 0.750 197 E HN 0.851 nan 8.360 nan 0.000 0.448 198 W N 1.535 122.757 121.300 -0.131 0.000 2.304 198 W HA -0.289 4.370 4.660 -0.002 0.000 0.315 198 W C 2.407 178.773 176.519 -0.254 0.000 1.233 198 W CA 2.977 60.217 57.345 -0.176 0.000 1.261 198 W CB -0.418 28.930 29.460 -0.186 0.000 1.150 198 W HN 0.090 nan 8.180 nan 0.000 0.494 199 A N -0.012 122.703 122.820 -0.174 0.000 1.930 199 A HA -0.174 4.145 4.320 -0.002 0.000 0.217 199 A C 2.027 179.411 177.584 -0.334 0.000 1.175 199 A CA 1.816 53.632 52.037 -0.368 0.000 0.627 199 A CB -0.912 17.933 19.000 -0.259 0.000 0.815 199 A HN 0.382 nan 8.150 nan 0.000 0.443 200 K N -0.161 120.113 120.400 -0.209 0.000 2.063 200 K HA -0.200 4.119 4.320 -0.002 0.000 0.208 200 K C 1.893 178.372 176.600 -0.201 0.000 1.048 200 K CA 1.729 57.919 56.287 -0.161 0.000 0.928 200 K CB -0.189 32.256 32.500 -0.091 0.000 0.713 200 K HN 0.597 nan 8.250 nan 0.000 0.442 201 E N -0.165 119.892 120.200 -0.239 0.000 2.171 201 E HA -0.190 4.158 4.350 -0.002 0.000 0.197 201 E C 1.533 177.946 176.600 -0.312 0.000 0.997 201 E CA 1.240 57.491 56.400 -0.250 0.000 0.810 201 E CB 0.111 29.653 29.700 -0.263 0.000 0.738 201 E HN 0.218 nan 8.360 nan 0.000 0.467 202 R N -1.129 119.107 120.500 -0.440 0.000 2.393 202 R HA 0.138 4.477 4.340 -0.002 0.000 0.244 202 R C 0.873 176.978 176.300 -0.325 0.000 0.920 202 R CA 0.435 56.269 56.100 -0.445 0.000 1.076 202 R CB 0.901 30.781 30.300 -0.700 0.000 1.119 202 R HN 0.198 nan 8.270 nan 0.000 0.524 203 G N 1.641 110.289 108.800 -0.254 0.000 2.168 203 G HA2 -0.291 3.668 3.960 -0.002 0.000 0.257 203 G HA3 -0.291 3.668 3.960 -0.002 0.000 0.257 203 G C 0.178 174.973 174.900 -0.175 0.000 0.997 203 G CA 0.045 45.036 45.100 -0.182 0.000 0.708 203 G HN 0.291 nan 8.290 nan 0.000 0.520 204 I N 1.005 121.438 120.570 -0.228 0.000 2.352 204 I HA 0.229 4.398 4.170 -0.002 0.000 0.290 204 I C 0.910 176.951 176.117 -0.126 0.000 1.036 204 I CA -0.906 60.278 61.300 -0.194 0.000 1.336 204 I CB 0.629 38.474 38.000 -0.257 0.000 1.407 204 I HN 0.265 nan 8.210 nan 0.000 0.497 205 H N 7.112 126.093 119.070 -0.149 0.000 2.764 205 H HA 0.336 4.890 4.556 -0.002 0.000 0.341 205 H C -0.832 174.406 175.328 -0.149 0.000 1.072 205 H CA -0.011 55.963 56.048 -0.123 0.000 1.444 205 H CB 0.697 30.398 29.762 -0.101 0.000 1.458 205 H HN 0.463 nan 8.280 nan 0.000 0.572 206 L N 4.912 125.689 121.223 -0.742 0.000 2.307 206 L HA 0.318 4.657 4.340 -0.002 0.000 0.282 206 L C 0.002 176.362 176.870 -0.850 0.000 1.051 206 L CA -0.339 54.114 54.840 -0.644 0.000 0.804 206 L CB 1.291 43.110 42.059 -0.400 0.000 1.197 206 L HN 0.744 nan 8.230 nan 0.000 0.431 207 E N 3.150 122.867 120.200 -0.805 0.000 2.246 207 E HA 0.439 4.788 4.350 -0.002 0.000 0.266 207 E C -1.806 174.239 176.600 -0.925 0.000 0.880 207 E CA -0.589 55.452 56.400 -0.599 0.000 0.762 207 E CB 1.474 31.076 29.700 -0.163 0.000 1.180 207 E HN 0.271 nan 8.360 nan 0.000 0.416 208 F N 2.022 121.852 119.950 -0.200 0.000 2.482 208 F HA 0.292 4.818 4.527 -0.003 0.000 0.331 208 F C 0.684 176.404 175.800 -0.133 0.000 1.115 208 F CA -0.798 57.076 58.000 -0.210 0.000 0.955 208 F CB 1.932 40.893 39.000 -0.065 0.000 1.136 208 F HN 0.327 nan 8.300 nan 0.000 0.452 209 S N 0.310 116.041 115.700 0.053 0.000 2.585 209 S HA 0.337 4.806 4.470 -0.002 0.000 0.273 209 S C 0.192 174.912 174.600 0.200 0.000 1.339 209 S CA -0.735 57.597 58.200 0.219 0.000 1.028 209 S CB 0.722 64.116 63.200 0.324 0.000 0.906 209 S HN 0.768 nan 8.310 nan 0.000 0.528 210 T N -0.015 114.663 114.554 0.206 0.000 2.926 210 T HA 0.357 4.705 4.350 -0.002 0.000 0.307 210 T C -2.736 172.055 174.700 0.151 0.000 1.059 210 T CA -1.441 60.769 62.100 0.184 0.000 1.122 210 T CB -0.385 68.613 68.868 0.217 0.000 0.972 210 T HN 0.479 nan 8.240 nan 0.000 0.545 211 P HA 0.074 nan 4.420 nan 0.000 0.265 211 P C -0.144 177.102 177.300 -0.089 0.000 1.187 211 P CA 0.162 63.182 63.100 -0.134 0.000 0.766 211 P CB -0.241 31.356 31.700 -0.170 0.000 0.820 212 Y N -0.466 119.778 120.300 -0.093 0.000 4.916 212 Y HA -0.258 4.290 4.550 -0.002 0.000 0.247 212 Y C 0.648 176.320 175.900 -0.379 0.000 0.962 212 Y CA 1.106 59.058 58.100 -0.245 0.000 1.933 212 Y CB -2.581 35.680 38.460 -0.332 0.000 1.451 212 Y HN 0.566 nan 8.280 nan 0.000 0.539 213 H N -0.530 118.639 119.070 0.165 0.000 2.423 213 H HA 0.364 4.919 4.556 -0.002 0.000 0.237 213 H C -2.608 172.800 175.328 0.135 0.000 1.391 213 H CA -2.041 54.091 56.048 0.140 0.000 1.453 213 H CB 0.780 30.621 29.762 0.132 0.000 1.484 213 H HN 0.025 nan 8.280 nan 0.000 0.505 214 P HA 0.086 nan 4.420 nan 0.000 0.276 214 P C -0.323 177.088 177.300 0.184 0.000 1.243 214 P CA -0.275 62.948 63.100 0.204 0.000 0.768 214 P CB 0.762 32.556 31.700 0.156 0.000 0.856 215 Q N 1.371 121.299 119.800 0.215 0.000 2.304 215 Q HA 0.679 5.018 4.340 -0.002 0.000 0.270 215 Q C -0.527 175.483 176.000 0.016 0.000 1.035 215 Q CA -0.572 55.301 55.803 0.117 0.000 0.781 215 Q CB 1.807 30.617 28.738 0.121 0.000 1.261 215 Q HN 0.169 nan 8.270 nan 0.000 0.444 216 S N 1.443 117.073 115.700 -0.116 0.000 3.290 216 S HA 0.730 5.199 4.470 -0.002 0.000 0.176 216 S C -0.180 174.227 174.600 -0.323 0.000 0.815 216 S CA 0.145 58.121 58.200 -0.374 0.000 1.075 216 S CB 0.210 63.056 63.200 -0.590 0.000 0.879 216 S HN 0.925 nan 8.310 nan 0.000 0.795 217 S N -0.604 114.863 115.700 -0.389 0.000 2.625 217 S HA 0.631 5.100 4.470 -0.002 0.000 0.271 217 S C 0.909 175.389 174.600 -0.200 0.000 1.161 217 S CA -0.237 57.828 58.200 -0.225 0.000 0.820 217 S CB 0.829 63.904 63.200 -0.209 0.000 1.137 217 S HN 0.562 nan 8.310 nan 0.000 0.470 218 G N 1.345 110.068 108.800 -0.128 0.000 2.553 218 G HA2 -0.285 3.674 3.960 -0.002 0.000 0.218 218 G HA3 -0.285 3.674 3.960 -0.002 0.000 0.218 218 G C 1.134 175.954 174.900 -0.134 0.000 1.195 218 G CA 1.427 46.461 45.100 -0.109 0.000 0.779 218 G HN 0.885 nan 8.290 nan 0.000 0.577 219 K N -0.256 120.060 120.400 -0.141 0.000 2.044 219 K HA -0.105 4.214 4.320 -0.002 0.000 0.210 219 K C 2.629 179.119 176.600 -0.183 0.000 1.049 219 K CA 1.697 57.897 56.287 -0.144 0.000 0.927 219 K CB -0.304 32.122 32.500 -0.123 0.000 0.713 219 K HN 0.220 nan 8.250 nan 0.000 0.443 220 V N 1.288 121.038 119.914 -0.273 0.000 2.270 220 V HA -0.213 3.905 4.120 -0.002 0.000 0.245 220 V C 2.063 178.009 176.094 -0.247 0.000 1.043 220 V CA 1.925 64.021 62.300 -0.340 0.000 1.014 220 V CB -0.500 30.886 31.823 -0.728 0.000 0.645 220 V HN 0.399 nan 8.190 nan 0.000 0.447 221 E N -0.016 120.047 120.200 -0.228 0.000 2.065 221 E HA -0.288 4.061 4.350 -0.002 0.000 0.201 221 E C 2.498 179.032 176.600 -0.110 0.000 1.016 221 E CA 1.760 58.075 56.400 -0.142 0.000 0.818 221 E CB -0.215 29.418 29.700 -0.112 0.000 0.749 221 E HN 0.499 nan 8.360 nan 0.000 0.453 222 R N 0.441 120.873 120.500 -0.114 0.000 2.081 222 R HA -0.147 4.191 4.340 -0.002 0.000 0.235 222 R C 2.341 178.579 176.300 -0.103 0.000 1.131 222 R CA 1.274 57.315 56.100 -0.097 0.000 0.960 222 R CB -0.180 30.062 30.300 -0.097 0.000 0.856 222 R HN -0.079 nan 8.270 nan 0.000 0.436 223 K N 1.045 121.372 120.400 -0.123 0.000 2.025 223 K HA -0.083 4.236 4.320 -0.002 0.000 0.207 223 K C 1.682 178.215 176.600 -0.112 0.000 1.049 223 K CA 1.448 57.659 56.287 -0.126 0.000 0.933 223 K CB -0.321 32.095 32.500 -0.141 0.000 0.714 223 K HN 0.075 nan 8.250 nan 0.000 0.438 224 N N 0.132 118.771 118.700 -0.101 0.000 2.149 224 N HA -0.167 4.572 4.740 -0.002 0.000 0.188 224 N C 1.743 177.214 175.510 -0.066 0.000 1.019 224 N CA 1.401 54.406 53.050 -0.074 0.000 0.857 224 N CB -0.254 38.199 38.487 -0.057 0.000 0.997 224 N HN 0.279 nan 8.380 nan 0.000 0.426 225 S N 1.292 116.951 115.700 -0.067 0.000 2.351 225 S HA -0.153 4.316 4.470 -0.002 0.000 0.220 225 S C 1.288 175.849 174.600 -0.066 0.000 1.035 225 S CA 1.454 59.619 58.200 -0.058 0.000 1.031 225 S CB -0.247 62.920 63.200 -0.055 0.000 0.928 225 S HN 0.198 nan 8.310 nan 0.000 0.433 226 D N 1.279 121.632 120.400 -0.078 0.000 2.116 226 D HA -0.116 4.522 4.640 -0.002 0.000 0.193 226 D C 1.891 178.136 176.300 -0.093 0.000 0.998 226 D CA 1.419 55.368 54.000 -0.085 0.000 0.836 226 D CB -0.604 40.135 40.800 -0.102 0.000 0.951 226 D HN 0.482 nan 8.370 nan 0.000 0.449 227 I N 0.965 121.474 120.570 -0.101 0.000 2.118 227 I HA -0.305 3.864 4.170 -0.002 0.000 0.241 227 I C 2.369 178.431 176.117 -0.091 0.000 1.070 227 I CA 1.404 62.642 61.300 -0.105 0.000 1.327 227 I CB -0.179 37.760 38.000 -0.103 0.000 1.034 227 I HN -0.032 nan 8.210 nan 0.000 0.405 228 K N 0.314 120.669 120.400 -0.075 0.000 2.032 228 K HA -0.182 4.137 4.320 -0.002 0.000 0.209 228 K C 2.315 178.874 176.600 -0.068 0.000 1.048 228 K CA 1.391 57.636 56.287 -0.070 0.000 0.927 228 K CB -0.295 32.175 32.500 -0.050 0.000 0.712 228 K HN 0.302 nan 8.250 nan 0.000 0.441 229 R N 0.667 121.130 120.500 -0.060 0.000 2.073 229 R HA -0.125 4.214 4.340 -0.002 0.000 0.234 229 R C 2.435 178.702 176.300 -0.055 0.000 1.134 229 R CA 1.067 57.136 56.100 -0.052 0.000 0.952 229 R CB -0.603 29.670 30.300 -0.045 0.000 0.850 229 R HN 0.123 nan 8.270 nan 0.000 0.433 230 L N 1.480 122.664 121.223 -0.066 0.000 2.042 230 L HA -0.152 4.186 4.340 -0.002 0.000 0.210 230 L C 2.068 178.901 176.870 -0.062 0.000 1.076 230 L CA 1.544 56.344 54.840 -0.066 0.000 0.749 230 L CB -0.527 41.478 42.059 -0.089 0.000 0.893 230 L HN 0.140 nan 8.230 nan 0.000 0.432 231 L N -1.250 119.926 121.223 -0.079 0.000 1.970 231 L HA -0.273 4.066 4.340 -0.002 0.000 0.212 231 L C 2.373 179.201 176.870 -0.071 0.000 1.071 231 L CA 2.087 56.874 54.840 -0.088 0.000 0.751 231 L CB -1.144 40.831 42.059 -0.141 0.000 0.889 231 L HN 0.281 nan 8.230 nan 0.000 0.432 232 T N -0.683 113.828 114.554 -0.071 0.000 2.653 232 T HA -0.329 4.020 4.350 -0.002 0.000 0.268 232 T C 1.838 176.522 174.700 -0.028 0.000 1.035 232 T CA 2.015 64.084 62.100 -0.052 0.000 1.154 232 T CB -0.265 68.576 68.868 -0.046 0.000 0.862 232 T HN 0.242 nan 8.240 nan 0.000 0.441 233 K N 0.581 120.966 120.400 -0.025 0.000 2.097 233 K HA 0.008 4.327 4.320 -0.002 0.000 0.206 233 K C 2.065 178.667 176.600 0.002 0.000 1.049 233 K CA 1.164 57.444 56.287 -0.011 0.000 0.933 233 K CB -0.195 32.297 32.500 -0.013 0.000 0.717 233 K HN 0.321 nan 8.250 nan 0.000 0.442 234 L N 0.731 121.957 121.223 0.005 0.000 2.354 234 L HA 0.018 4.356 4.340 -0.002 0.000 0.212 234 L C 1.976 178.877 176.870 0.051 0.000 1.091 234 L CA -0.036 54.821 54.840 0.028 0.000 0.828 234 L CB -0.268 41.810 42.059 0.031 0.000 0.973 234 L HN 0.227 nan 8.230 nan 0.000 0.461 235 L N -0.479 120.771 121.223 0.045 0.000 2.362 235 L HA 0.058 4.397 4.340 -0.002 0.000 0.219 235 L C 1.054 177.960 176.870 0.059 0.000 1.134 235 L CA 0.494 55.379 54.840 0.075 0.000 0.807 235 L CB -1.489 40.593 42.059 0.038 0.000 0.927 235 L HN -0.025 nan 8.230 nan 0.000 0.447 236 V N -1.267 118.667 119.914 0.033 0.000 2.614 236 V HA 0.734 4.853 4.120 -0.002 0.000 0.291 236 V C 1.355 177.470 176.094 0.035 0.000 1.049 236 V CA -0.039 62.278 62.300 0.029 0.000 1.038 236 V CB 0.103 31.935 31.823 0.015 0.000 0.980 236 V HN 0.741 nan 8.190 nan 0.000 0.481 237 G N 4.433 113.254 108.800 0.034 0.000 2.454 237 G HA2 -0.269 3.689 3.960 -0.002 0.000 0.225 237 G HA3 -0.269 3.689 3.960 -0.002 0.000 0.225 237 G C 0.564 175.490 174.900 0.044 0.000 1.138 237 G CA 0.364 45.484 45.100 0.034 0.000 0.667 237 G HN 1.494 nan 8.290 nan 0.000 0.512 238 R N 0.195 120.731 120.500 0.059 0.000 2.681 238 R HA 0.441 4.780 4.340 -0.002 0.000 0.277 238 R C -2.114 174.255 176.300 0.115 0.000 1.563 238 R CA -0.938 55.206 56.100 0.074 0.000 1.673 238 R CB 1.628 31.971 30.300 0.070 0.000 1.258 238 R HN 0.282 nan 8.270 nan 0.000 0.650 239 P HA -0.069 nan 4.420 nan 0.000 0.239 239 P C 0.669 178.129 177.300 0.268 0.000 1.184 239 P CA 1.000 64.200 63.100 0.166 0.000 0.760 239 P CB 0.463 32.228 31.700 0.108 0.000 0.884 240 T N -2.619 112.042 114.554 0.179 0.000 3.043 240 T HA 0.257 4.606 4.350 -0.002 0.000 0.272 240 T C 1.259 175.961 174.700 0.003 0.000 0.990 240 T CA 0.451 62.612 62.100 0.101 0.000 0.897 240 T CB -0.307 68.594 68.868 0.055 0.000 1.111 240 T HN 0.053 nan 8.240 nan 0.000 0.529 241 K N 1.214 121.653 120.400 0.065 0.000 2.455 241 K HA 0.320 4.639 4.320 -0.002 0.000 0.206 241 K C 1.466 178.114 176.600 0.080 0.000 1.027 241 K CA -0.066 56.240 56.287 0.032 0.000 1.113 241 K CB -1.156 31.378 32.500 0.057 0.000 0.850 241 K HN 0.735 nan 8.250 nan 0.000 0.503 242 W N -1.380 119.974 121.300 0.091 0.000 2.436 242 W HA -0.151 4.508 4.660 -0.002 0.000 0.284 242 W C 1.511 178.074 176.519 0.073 0.000 1.225 242 W CA 0.771 58.155 57.345 0.065 0.000 1.271 242 W CB -0.583 28.904 29.460 0.045 0.000 1.114 242 W HN 0.381 nan 8.180 nan 0.000 0.559 243 Y N 3.125 123.142 120.300 -0.471 0.000 2.102 243 Y HA -0.310 4.240 4.550 -0.001 0.000 0.280 243 Y C 2.080 177.915 175.900 -0.108 0.000 1.178 243 Y CA 2.688 60.553 58.100 -0.392 0.000 1.146 243 Y CB -0.672 37.482 38.460 -0.510 0.000 0.968 243 Y HN -0.184 nan 8.280 nan 0.000 0.504 244 D N -0.025 120.434 120.400 0.100 0.000 2.312 244 D HA -0.089 4.550 4.640 -0.002 0.000 0.211 244 D C 1.823 178.127 176.300 0.006 0.000 0.964 244 D CA 1.085 55.126 54.000 0.069 0.000 0.877 244 D CB -0.038 40.825 40.800 0.105 0.000 0.924 244 D HN 0.452 nan 8.370 nan 0.000 0.515 245 L N -0.055 121.188 121.223 0.033 0.000 2.554 245 L HA 0.109 4.448 4.340 -0.002 0.000 0.225 245 L C 2.221 179.093 176.870 0.004 0.000 1.104 245 L CA -0.027 54.838 54.840 0.041 0.000 0.866 245 L CB 0.089 42.200 42.059 0.087 0.000 1.047 245 L HN -0.057 nan 8.230 nan 0.000 0.468 246 L N 0.439 121.646 121.223 -0.027 0.000 2.043 246 L HA -0.200 4.138 4.340 -0.002 0.000 0.212 246 L C -0.205 176.606 176.870 -0.099 0.000 1.075 246 L CA 1.740 56.541 54.840 -0.064 0.000 0.752 246 L CB -1.808 40.184 42.059 -0.113 0.000 0.891 246 L HN 0.236 nan 8.230 nan 0.000 0.432 247 P HA -0.194 nan 4.420 nan 0.000 0.215 247 P C 1.968 179.235 177.300 -0.055 0.000 1.157 247 P CA 1.316 64.376 63.100 -0.067 0.000 0.874 247 P CB 0.022 31.701 31.700 -0.035 0.000 0.790 248 V N -0.587 119.310 119.914 -0.028 0.000 2.548 248 V HA -0.164 3.955 4.120 -0.002 0.000 0.249 248 V C 2.192 178.221 176.094 -0.109 0.000 1.055 248 V CA 1.506 63.803 62.300 -0.007 0.000 1.065 248 V CB -0.893 30.966 31.823 0.062 0.000 0.681 248 V HN -0.120 nan 8.190 nan 0.000 0.462 249 V N -0.014 119.834 119.914 -0.109 0.000 2.252 249 V HA -0.386 3.732 4.120 -0.002 0.000 0.249 249 V C 2.480 178.426 176.094 -0.246 0.000 1.056 249 V CA 2.788 64.991 62.300 -0.162 0.000 1.022 249 V CB -0.784 30.971 31.823 -0.112 0.000 0.641 249 V HN 0.608 nan 8.190 nan 0.000 0.445 250 Q N -0.865 118.796 119.800 -0.232 0.000 2.084 250 Q HA -0.164 4.174 4.340 -0.002 0.000 0.202 250 Q C 2.307 178.089 176.000 -0.365 0.000 0.978 250 Q CA 1.607 57.224 55.803 -0.310 0.000 0.844 250 Q CB -0.221 28.355 28.738 -0.271 0.000 0.898 250 Q HN 0.570 nan 8.270 nan 0.000 0.426 251 L N 0.002 121.062 121.223 -0.272 0.000 2.012 251 L HA -0.244 4.095 4.340 -0.002 0.000 0.210 251 L C 2.514 179.068 176.870 -0.527 0.000 1.073 251 L CA 1.092 55.787 54.840 -0.242 0.000 0.748 251 L CB -0.716 41.328 42.059 -0.026 0.000 0.891 251 L HN 0.236 nan 8.230 nan 0.000 0.431 252 A N 0.507 122.809 122.820 -0.865 0.000 1.849 252 A HA -0.249 4.070 4.320 -0.002 0.000 0.217 252 A C 2.231 179.448 177.584 -0.612 0.000 1.202 252 A CA 2.050 53.381 52.037 -1.176 0.000 0.629 252 A CB -1.076 17.429 19.000 -0.825 0.000 0.834 252 A HN 0.373 nan 8.150 nan 0.000 0.447 253 L N -0.442 120.510 121.223 -0.451 0.000 2.081 253 L HA -0.231 4.107 4.340 -0.002 0.000 0.212 253 L C 1.994 178.641 176.870 -0.372 0.000 1.080 253 L CA 1.504 56.128 54.840 -0.361 0.000 0.754 253 L CB -0.593 41.256 42.059 -0.350 0.000 0.893 253 L HN 0.420 nan 8.230 nan 0.000 0.433 254 N N -0.694 117.737 118.700 -0.450 0.000 2.373 254 N HA -0.023 4.716 4.740 -0.002 0.000 0.181 254 N C 0.720 176.129 175.510 -0.168 0.000 1.082 254 N CA 0.498 53.262 53.050 -0.477 0.000 0.885 254 N CB 0.084 38.015 38.487 -0.926 0.000 0.977 254 N HN 0.387 nan 8.380 nan 0.000 0.462 255 N N 0.347 118.955 118.700 -0.153 0.000 2.273 255 N HA 0.067 4.806 4.740 -0.002 0.000 0.231 255 N C -0.537 174.985 175.510 0.021 0.000 1.134 255 N CA 0.146 53.194 53.050 -0.004 0.000 0.856 255 N CB 0.884 39.429 38.487 0.097 0.000 1.068 255 N HN -0.070 nan 8.380 nan 0.000 0.510 256 T N 1.100 115.625 114.554 -0.048 0.000 2.771 256 T HA 0.087 4.436 4.350 -0.002 0.000 0.291 256 T C -0.215 174.517 174.700 0.052 0.000 0.954 256 T CA -0.296 61.801 62.100 -0.005 0.000 1.045 256 T CB 0.693 69.510 68.868 -0.085 0.000 0.917 256 T HN 0.115 nan 8.240 nan 0.000 0.484 257 Y N 3.873 124.168 120.300 -0.008 0.000 2.632 257 Y HA 0.192 4.741 4.550 -0.002 0.000 0.329 257 Y C 0.747 176.634 175.900 -0.022 0.000 1.174 257 Y CA -0.154 57.944 58.100 -0.003 0.000 1.469 257 Y CB 0.354 38.811 38.460 -0.005 0.000 1.242 257 Y HN 0.548 nan 8.280 nan 0.000 0.540 258 S N 8.813 124.112 115.700 -0.668 0.000 2.439 258 S HA 0.302 4.771 4.470 -0.002 0.000 0.282 258 S C -1.593 172.471 174.600 -0.894 0.000 1.170 258 S CA -1.513 56.342 58.200 -0.575 0.000 1.054 258 S CB 0.855 63.862 63.200 -0.321 0.000 0.956 258 S HN 0.657 nan 8.310 nan 0.000 0.490 259 P HA -0.115 nan 4.420 nan 0.000 0.215 259 P C 1.558 178.716 177.300 -0.236 0.000 1.153 259 P CA 0.894 63.802 63.100 -0.319 0.000 0.853 259 P CB -0.050 31.582 31.700 -0.114 0.000 0.788 260 V N -0.948 118.845 119.914 -0.201 0.000 2.307 260 V HA -0.129 3.989 4.120 -0.002 0.000 0.245 260 V C 1.708 177.726 176.094 -0.127 0.000 1.045 260 V CA 1.284 63.507 62.300 -0.128 0.000 1.024 260 V CB -0.837 30.927 31.823 -0.099 0.000 0.651 260 V HN -0.010 nan 8.190 nan 0.000 0.449 261 L N -0.498 120.626 121.223 -0.164 0.000 2.387 261 L HA 0.479 4.818 4.340 -0.002 0.000 0.266 261 L C 1.346 178.072 176.870 -0.240 0.000 1.059 261 L CA 0.140 54.905 54.840 -0.124 0.000 0.801 261 L CB 0.721 42.762 42.059 -0.029 0.000 1.223 261 L HN 0.042 nan 8.230 nan 0.000 0.456 262 K N 1.128 121.350 120.400 -0.297 0.000 2.522 262 K HA 0.145 4.464 4.320 -0.002 0.000 0.194 262 K C -0.635 175.703 176.600 -0.436 0.000 1.026 262 K CA 0.738 56.783 56.287 -0.403 0.000 1.119 262 K CB -0.689 31.430 32.500 -0.635 0.000 0.856 262 K HN 0.445 nan 8.250 nan 0.000 0.513 263 Y N -0.746 119.585 120.300 0.053 0.000 2.562 263 Y HA 0.368 4.917 4.550 -0.002 0.000 0.345 263 Y C 0.749 176.669 175.900 0.034 0.000 1.045 263 Y CA -1.655 56.504 58.100 0.099 0.000 1.028 263 Y CB 1.719 40.217 38.460 0.063 0.000 1.297 263 Y HN 0.089 nan 8.280 nan 0.000 0.463 264 T N -1.359 113.371 114.554 0.294 0.000 2.828 264 T HA 0.215 4.564 4.350 -0.002 0.000 0.290 264 T C -2.169 172.615 174.700 0.140 0.000 1.019 264 T CA -1.589 60.611 62.100 0.167 0.000 1.031 264 T CB 1.304 70.282 68.868 0.182 0.000 1.001 264 T HN 0.315 nan 8.240 nan 0.000 0.531 265 P HA -0.116 nan 4.420 nan 0.000 0.215 265 P C 1.361 178.796 177.300 0.224 0.000 1.153 265 P CA 1.391 64.545 63.100 0.090 0.000 0.853 265 P CB -0.193 31.488 31.700 -0.032 0.000 0.788 266 H N 0.232 119.424 119.070 0.204 0.000 2.265 266 H HA -0.213 4.342 4.556 -0.002 0.000 0.293 266 H C 2.014 177.447 175.328 0.174 0.000 1.089 266 H CA 2.186 58.428 56.048 0.324 0.000 1.244 266 H CB -0.414 29.556 29.762 0.346 0.000 1.355 266 H HN 0.112 nan 8.280 nan 0.000 0.485 267 Q N -0.182 119.836 119.800 0.363 0.000 2.135 267 Q HA -0.145 4.194 4.340 -0.002 0.000 0.204 267 Q C 2.561 178.535 176.000 -0.044 0.000 0.981 267 Q CA 1.561 57.477 55.803 0.188 0.000 0.856 267 Q CB -0.015 28.818 28.738 0.159 0.000 0.902 267 Q HN 0.537 nan 8.270 nan 0.000 0.425 268 L N -0.176 121.011 121.223 -0.060 0.000 2.240 268 L HA -0.124 4.214 4.340 -0.002 0.000 0.211 268 L C 2.097 178.825 176.870 -0.238 0.000 1.106 268 L CA 0.183 54.940 54.840 -0.138 0.000 0.793 268 L CB -0.078 41.941 42.059 -0.067 0.000 0.927 268 L HN 0.239 nan 8.230 nan 0.000 0.446 269 L N -1.151 119.842 121.223 -0.383 0.000 2.127 269 L HA -0.010 4.329 4.340 -0.002 0.000 0.203 269 L C 1.709 178.178 176.870 -0.669 0.000 1.080 269 L CA 1.858 56.273 54.840 -0.708 0.000 0.768 269 L CB -0.234 41.072 42.059 -1.255 0.000 0.924 269 L HN 0.066 nan 8.230 nan 0.000 0.444 270 F N -0.882 118.937 119.950 -0.218 0.000 2.720 270 F HA 0.394 4.920 4.527 -0.003 0.000 0.301 270 F C 1.679 177.416 175.800 -0.104 0.000 1.103 270 F CA 0.223 58.115 58.000 -0.181 0.000 1.291 270 F CB -0.097 38.730 39.000 -0.288 0.000 1.086 270 F HN 0.108 nan 8.300 nan 0.000 0.592 271 G N 2.464 111.283 108.800 0.032 0.000 2.221 271 G HA2 -0.304 3.655 3.960 -0.002 0.000 0.265 271 G HA3 -0.304 3.655 3.960 -0.002 0.000 0.265 271 G C -0.102 174.829 174.900 0.051 0.000 1.041 271 G CA 0.683 45.781 45.100 -0.003 0.000 0.807 271 G HN 0.529 nan 8.290 nan 0.000 0.502 272 I N -4.940 115.712 120.570 0.136 0.000 3.102 272 I HA 0.708 4.877 4.170 -0.002 0.000 0.310 272 I C -0.576 175.689 176.117 0.247 0.000 1.246 272 I CA -1.701 59.695 61.300 0.160 0.000 0.979 272 I CB 1.377 39.472 38.000 0.159 0.000 1.267 272 I HN -0.162 nan 8.210 nan 0.000 0.451 273 D N 1.753 122.256 120.400 0.172 0.000 2.371 273 D HA 0.319 4.958 4.640 -0.002 0.000 0.242 273 D C -0.154 176.202 176.300 0.093 0.000 1.218 273 D CA 0.035 54.116 54.000 0.134 0.000 0.945 273 D CB 1.268 42.113 40.800 0.074 0.000 1.137 273 D HN 0.644 nan 8.370 nan 0.000 0.464 274 S N -0.126 115.486 115.700 -0.146 0.000 2.651 274 S HA 0.216 4.685 4.470 -0.002 0.000 0.291 274 S C 0.626 175.146 174.600 -0.134 0.000 1.141 274 S CA -0.706 57.253 58.200 -0.401 0.000 1.027 274 S CB 0.781 63.490 63.200 -0.819 0.000 1.043 274 S HN 0.268 nan 8.310 nan 0.000 0.530 275 N N 1.188 119.840 118.700 -0.081 0.000 2.398 275 N HA 0.057 4.796 4.740 -0.002 0.000 0.188 275 N C -0.059 175.424 175.510 -0.046 0.000 1.122 275 N CA 0.538 53.565 53.050 -0.039 0.000 0.866 275 N CB 0.310 38.791 38.487 -0.011 0.000 0.970 275 N HN 0.784 nan 8.380 nan 0.000 0.462 276 T N -0.680 113.848 114.554 -0.044 0.000 3.241 276 T HA 0.390 4.738 4.350 -0.002 0.000 0.387 276 T C -3.101 171.609 174.700 0.017 0.000 1.451 276 T CA -1.993 60.087 62.100 -0.033 0.000 1.363 276 T CB 1.740 70.657 68.868 0.082 0.000 1.074 276 T HN -0.168 nan 8.240 nan 0.000 0.598 277 P HA 0.393 nan 4.420 nan 0.000 0.281 277 P C -0.900 176.397 177.300 -0.004 0.000 1.252 277 P CA -0.639 62.475 63.100 0.024 0.000 0.778 277 P CB 0.339 32.030 31.700 -0.016 0.000 0.895 278 F N 1.705 121.636 119.950 -0.033 0.000 2.384 278 F HA 0.339 4.865 4.527 -0.003 0.000 0.359 278 F C 1.579 177.368 175.800 -0.019 0.000 1.143 278 F CA -0.367 57.617 58.000 -0.027 0.000 1.216 278 F CB 0.375 39.357 39.000 -0.029 0.000 1.512 278 F HN 0.364 nan 8.300 nan 0.000 0.573 279 A N 1.999 124.835 122.820 0.027 0.000 1.930 279 A HA -0.125 4.194 4.320 -0.002 0.000 0.217 279 A C 1.140 178.736 177.584 0.020 0.000 1.175 279 A CA 0.774 52.815 52.037 0.006 0.000 0.627 279 A CB -0.336 18.641 19.000 -0.038 0.000 0.815 279 A HN 0.505 nan 8.150 nan 0.000 0.443 280 N N 1.748 120.465 118.700 0.028 0.000 2.406 280 N HA 0.334 5.072 4.740 -0.002 0.000 0.269 280 N C 0.143 175.699 175.510 0.078 0.000 1.210 280 N CA 0.729 53.804 53.050 0.041 0.000 0.966 280 N CB 0.019 38.527 38.487 0.034 0.000 1.293 280 N HN 0.574 nan 8.380 nan 0.000 0.491 281 Q N 1.330 121.164 119.800 0.057 0.000 2.244 281 Q HA 0.082 4.420 4.340 -0.002 0.000 0.278 281 Q C -0.084 175.939 176.000 0.039 0.000 1.093 281 Q CA 0.014 55.850 55.803 0.055 0.000 0.916 281 Q CB 0.065 28.834 28.738 0.050 0.000 1.159 281 Q HN 0.467 nan 8.270 nan 0.000 0.384 282 D N 0.678 121.100 120.400 0.037 0.000 2.466 282 D HA 0.351 4.989 4.640 -0.002 0.000 0.262 282 D C 1.817 178.124 176.300 0.013 0.000 1.177 282 D CA 0.614 54.631 54.000 0.028 0.000 1.035 282 D CB 1.278 42.099 40.800 0.036 0.000 1.105 282 D HN 0.594 nan 8.370 nan 0.000 0.551 283 T N -0.905 113.655 114.554 0.010 0.000 2.674 283 T HA -0.194 4.155 4.350 -0.002 0.000 0.265 283 T C 1.614 176.312 174.700 -0.003 0.000 1.039 283 T CA 1.253 63.355 62.100 0.003 0.000 1.150 283 T CB -0.245 68.625 68.868 0.003 0.000 0.864 283 T HN 0.322 nan 8.240 nan 0.000 0.427 284 L N 0.335 121.554 121.223 -0.006 0.000 5.279 284 L HA -0.162 4.176 4.340 -0.002 0.000 0.428 284 L C -0.547 176.314 176.870 -0.015 0.000 0.974 284 L CA 1.622 56.452 54.840 -0.015 0.000 1.338 284 L CB -1.533 40.512 42.059 -0.023 0.000 1.740 284 L HN 0.453 nan 8.230 nan 0.000 0.657 285 D N 0.128 120.522 120.400 -0.010 0.000 2.225 285 D HA 0.554 5.192 4.640 -0.002 0.000 0.249 285 D C 0.075 176.372 176.300 -0.006 0.000 1.052 285 D CA -0.434 53.560 54.000 -0.009 0.000 0.909 285 D CB 1.012 41.808 40.800 -0.007 0.000 1.186 285 D HN 0.025 nan 8.370 nan 0.000 0.431 286 L N 1.599 122.818 121.223 -0.006 0.000 2.361 286 L HA 0.154 4.493 4.340 -0.002 0.000 0.278 286 L C 1.431 178.300 176.870 -0.001 0.000 1.113 286 L CA -0.368 54.470 54.840 -0.003 0.000 0.849 286 L CB -0.014 42.042 42.059 -0.005 0.000 1.155 286 L HN 0.313 nan 8.230 nan 0.000 0.452 287 T N -0.607 113.947 114.554 0.001 0.000 2.856 287 T HA 0.112 4.460 4.350 -0.002 0.000 0.306 287 T C 1.315 176.016 174.700 0.001 0.000 1.062 287 T CA -0.382 61.719 62.100 0.002 0.000 1.083 287 T CB 0.703 69.573 68.868 0.003 0.000 0.984 287 T HN 0.653 nan 8.240 nan 0.000 0.542 288 R N 0.671 121.172 120.500 0.001 0.000 2.117 288 R HA -0.160 4.179 4.340 -0.002 0.000 0.243 288 R C 2.358 178.659 176.300 0.002 0.000 1.143 288 R CA 2.158 58.259 56.100 0.001 0.000 0.968 288 R CB -0.292 30.009 30.300 0.001 0.000 0.863 288 R HN 0.853 nan 8.270 nan 0.000 0.444 289 E N -0.166 120.036 120.200 0.003 0.000 2.110 289 E HA -0.210 4.139 4.350 -0.002 0.000 0.193 289 E C 1.864 178.467 176.600 0.005 0.000 0.988 289 E CA 1.341 57.744 56.400 0.004 0.000 0.804 289 E CB -0.006 29.698 29.700 0.005 0.000 0.745 289 E HN 0.507 nan 8.360 nan 0.000 0.458 290 E N 0.765 120.968 120.200 0.005 0.000 2.107 290 E HA -0.149 4.199 4.350 -0.002 0.000 0.191 290 E C 1.944 178.545 176.600 0.003 0.000 0.982 290 E CA 0.626 57.029 56.400 0.005 0.000 0.809 290 E CB 0.050 29.753 29.700 0.005 0.000 0.756 290 E HN 0.265 nan 8.360 nan 0.000 0.459 291 E N 0.340 120.541 120.200 0.002 0.000 2.110 291 E HA -0.216 4.133 4.350 -0.002 0.000 0.193 291 E C 2.437 179.038 176.600 0.001 0.000 0.988 291 E CA 1.379 57.779 56.400 0.000 0.000 0.804 291 E CB -0.248 29.452 29.700 -0.000 0.000 0.745 291 E HN 0.277 nan 8.360 nan 0.000 0.458 292 L N 0.640 121.864 121.223 0.002 0.000 2.109 292 L HA -0.043 4.296 4.340 -0.002 0.000 0.207 292 L C 2.385 179.258 176.870 0.004 0.000 1.086 292 L CA 2.260 57.102 54.840 0.003 0.000 0.760 292 L CB -1.433 40.628 42.059 0.003 0.000 0.910 292 L HN 0.288 nan 8.230 nan 0.000 0.437 293 S N -1.687 114.016 115.700 0.005 0.000 2.575 293 S HA 0.329 4.797 4.470 -0.002 0.000 0.215 293 S C 1.955 176.560 174.600 0.008 0.000 0.966 293 S CA 1.082 59.286 58.200 0.007 0.000 0.911 293 S CB -0.475 62.731 63.200 0.009 0.000 0.780 293 S HN 1.177 nan 8.310 nan 0.000 0.514 294 L N 0.730 121.956 121.223 0.005 0.000 2.162 294 L HA 0.628 4.966 4.340 -0.002 0.000 0.205 294 L C 3.120 179.992 176.870 0.003 0.000 1.086 294 L CA 1.424 56.266 54.840 0.004 0.000 0.778 294 L CB -1.952 40.108 42.059 0.000 0.000 0.928 294 L HN 0.644 nan 8.230 nan 0.000 0.446 295 L N -1.265 119.959 121.223 0.002 0.000 2.478 295 L HA 0.290 4.628 4.340 -0.002 0.000 0.223 295 L C 2.517 179.389 176.870 0.003 0.000 1.140 295 L CA 2.400 57.241 54.840 0.002 0.000 0.842 295 L CB -1.992 40.068 42.059 0.001 0.000 0.953 295 L HN 0.825 nan 8.230 nan 0.000 0.452 296 Q N -0.632 119.171 119.800 0.005 0.000 2.178 296 Q HA 0.072 4.411 4.340 -0.002 0.000 0.195 296 Q C 2.233 178.238 176.000 0.007 0.000 0.960 296 Q CA 2.114 57.921 55.803 0.006 0.000 0.843 296 Q CB -0.995 27.747 28.738 0.007 0.000 0.927 296 Q HN 0.948 nan 8.270 nan 0.000 0.487 297 E N 0.108 120.314 120.200 0.009 0.000 2.153 297 E HA 0.149 4.497 4.350 -0.002 0.000 0.194 297 E C 1.808 178.414 176.600 0.009 0.000 0.988 297 E CA 1.681 58.088 56.400 0.012 0.000 0.811 297 E CB -0.996 28.713 29.700 0.016 0.000 0.746 297 E HN 1.354 nan 8.360 nan 0.000 0.466 298 I N 0.304 120.878 120.570 0.006 0.000 3.784 298 I HA 0.717 4.886 4.170 -0.002 0.000 0.314 298 I C 1.230 177.349 176.117 0.003 0.000 1.401 298 I CA 0.861 62.163 61.300 0.003 0.000 1.254 298 I CB -1.617 36.383 38.000 -0.001 0.000 1.165 298 I HN 0.730 nan 8.210 nan 0.000 0.420 299 R N 0.000 120.503 120.500 0.004 0.000 2.786 299 R HA 0.000 4.339 4.340 -0.002 0.000 0.208 299 R CA 0.000 56.102 56.100 0.004 0.000 0.921 299 R CB 0.000 30.302 30.300 0.004 0.000 0.687 299 R HN 0.000 nan 8.270 nan 0.000 0.535