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 3oyn_1_B DATA FIRST_RESID 116 DATA SEQUENCE DRPQKPFDKF FIDYIGPLPP SQGYLYVLVV VDGMTGFTWL YPTKAPSTSA DATA SEQUENCE TVKSLNVLTS IAIPKVIHSD QGAAFTSSTF AEWAKERGIH LEFSTPYHPQ DATA SEQUENCE SSGKVERKHS 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 0.000 176.301 176.300 0.002 0.000 2.045 116 D CA 0.000 54.001 54.000 0.002 0.000 0.868 116 D CB 0.000 40.802 40.800 0.004 0.000 0.688 117 R N 2.294 122.794 120.500 0.001 0.000 2.623 117 R HA 0.609 4.948 4.340 -0.002 0.000 0.271 117 R C -2.006 174.296 176.300 0.004 0.000 1.043 117 R CA -0.914 55.186 56.100 0.001 0.000 1.083 117 R CB -0.502 29.797 30.300 -0.001 0.000 0.974 117 R HN 0.047 nan 8.270 nan 0.000 0.436 118 P HA -0.024 nan 4.420 nan 0.000 0.272 118 P C -0.848 176.455 177.300 0.006 0.000 1.223 118 P CA -0.427 62.677 63.100 0.006 0.000 0.784 118 P CB 0.572 32.275 31.700 0.005 0.000 0.923 119 Q N 1.711 121.516 119.800 0.009 0.000 2.330 119 Q HA 0.091 4.430 4.340 -0.002 0.000 0.279 119 Q C -0.317 175.682 176.000 -0.001 0.000 1.024 119 Q CA 0.368 56.179 55.803 0.012 0.000 0.900 119 Q CB 0.427 29.178 28.738 0.023 0.000 1.221 119 Q HN 0.223 nan 8.270 nan 0.000 0.396 120 K N 3.359 123.755 120.400 -0.007 0.000 2.444 120 K HA 0.548 4.866 4.320 -0.002 0.000 0.252 120 K C -2.592 173.960 176.600 -0.081 0.000 0.993 120 K CA -2.239 54.024 56.287 -0.040 0.000 0.847 120 K CB 1.272 33.759 32.500 -0.021 0.000 1.340 120 K HN 0.416 nan 8.250 nan 0.000 0.446 121 P HA 0.148 nan 4.420 nan 0.000 0.269 121 P C -0.359 176.704 177.300 -0.395 0.000 1.215 121 P CA 0.123 62.961 63.100 -0.436 0.000 0.780 121 P CB 0.067 31.246 31.700 -0.869 0.000 0.898 122 F N -1.963 118.064 119.950 0.128 0.000 2.825 122 F HA -0.273 4.253 4.527 -0.002 0.000 0.358 122 F C 1.190 176.887 175.800 -0.172 0.000 0.639 122 F CA 0.461 58.404 58.000 -0.094 0.000 1.153 122 F CB -1.941 36.989 39.000 -0.116 0.000 1.610 122 F HN 0.273 nan 8.300 nan 0.000 0.305 123 D N 0.660 121.091 120.400 0.051 0.000 2.183 123 D HA 0.005 4.644 4.640 -0.002 0.000 0.203 123 D C 0.891 177.175 176.300 -0.027 0.000 0.969 123 D CA 1.604 55.610 54.000 0.010 0.000 0.842 123 D CB 0.150 40.965 40.800 0.026 0.000 0.957 123 D HN 0.429 nan 8.370 nan 0.000 0.484 124 K N -0.364 120.047 120.400 0.018 0.000 2.575 124 K HA 0.176 4.495 4.320 -0.002 0.000 0.255 124 K C -1.817 174.914 176.600 0.219 0.000 0.953 124 K CA -0.501 55.768 56.287 -0.031 0.000 0.840 124 K CB 1.053 33.492 32.500 -0.102 0.000 1.303 124 K HN -0.341 nan 8.250 nan 0.000 0.438 125 F N 4.031 123.936 119.950 -0.075 0.000 2.427 125 F HA 0.459 4.985 4.527 -0.002 0.000 0.346 125 F C -0.354 175.380 175.800 -0.111 0.000 1.120 125 F CA -1.135 56.891 58.000 0.044 0.000 1.033 125 F CB 0.775 39.834 39.000 0.097 0.000 1.126 125 F HN 0.337 nan 8.300 nan 0.000 0.462 126 F N 4.982 125.077 119.950 0.242 0.000 2.391 126 F HA 0.461 4.987 4.527 -0.002 0.000 0.359 126 F C 0.519 176.370 175.800 0.084 0.000 1.122 126 F CA -0.734 57.349 58.000 0.139 0.000 1.120 126 F CB 0.822 39.867 39.000 0.075 0.000 1.142 126 F HN 0.299 nan 8.300 nan 0.000 0.483 127 I N 0.083 120.712 120.570 0.097 0.000 2.648 127 I HA 0.868 5.036 4.170 -0.002 0.000 0.304 127 I C -1.267 174.756 176.117 -0.156 0.000 1.009 127 I CA -0.517 60.746 61.300 -0.061 0.000 1.114 127 I CB 2.232 40.116 38.000 -0.193 0.000 1.293 127 I HN 0.395 nan 8.210 nan 0.000 0.449 128 D N 2.333 122.693 120.400 -0.067 0.000 2.720 128 D HA 0.385 5.024 4.640 -0.002 0.000 0.239 128 D C -1.982 174.398 176.300 0.132 0.000 1.218 128 D CA -0.304 53.773 54.000 0.128 0.000 0.748 128 D CB 1.482 42.445 40.800 0.271 0.000 1.387 128 D HN 0.565 nan 8.370 nan 0.000 0.438 129 Y N 0.832 121.351 120.300 0.366 0.000 2.387 129 Y HA 0.673 5.222 4.550 -0.001 0.000 0.330 129 Y C 0.096 176.145 175.900 0.247 0.000 1.133 129 Y CA -0.623 57.656 58.100 0.298 0.000 1.152 129 Y CB 1.578 40.193 38.460 0.259 0.000 1.215 129 Y HN 0.205 nan 8.280 nan 0.000 0.466 130 I N 2.546 123.360 120.570 0.406 0.000 2.447 130 I HA 0.694 4.863 4.170 -0.002 0.000 0.287 130 I C 0.037 176.206 176.117 0.086 0.000 1.023 130 I CA -0.227 61.182 61.300 0.181 0.000 1.083 130 I CB 1.657 39.665 38.000 0.013 0.000 1.245 130 I HN 0.807 nan 8.210 nan 0.000 0.434 131 G N 6.143 114.912 108.800 -0.051 0.000 2.369 131 G HA2 0.144 4.103 3.960 -0.002 0.000 0.293 131 G HA3 0.144 4.103 3.960 -0.002 0.000 0.293 131 G C -3.238 171.440 174.900 -0.371 0.000 1.301 131 G CA -0.944 43.911 45.100 -0.408 0.000 0.913 131 G HN 0.334 nan 8.290 nan 0.000 0.540 132 P HA 0.538 nan 4.420 nan 0.000 0.268 132 P C -0.131 176.925 177.300 -0.408 0.000 1.208 132 P CA -0.115 62.539 63.100 -0.743 0.000 0.777 132 P CB 0.439 31.937 31.700 -0.336 0.000 0.875 133 L N 2.022 123.058 121.223 -0.312 0.000 2.256 133 L HA 0.564 4.903 4.340 -0.002 0.000 0.261 133 L C -2.315 174.585 176.870 0.051 0.000 1.022 133 L CA -2.688 52.048 54.840 -0.174 0.000 0.828 133 L CB 1.132 42.946 42.059 -0.409 0.000 1.374 133 L HN 0.162 nan 8.230 nan 0.000 0.436 134 P HA 0.128 nan 4.420 nan 0.000 0.268 134 P C -2.515 175.006 177.300 0.368 0.000 1.204 134 P CA -0.829 62.396 63.100 0.209 0.000 0.768 134 P CB -0.220 31.602 31.700 0.205 0.000 0.842 135 P HA 0.013 nan 4.420 nan 0.000 0.264 135 P C -0.304 177.051 177.300 0.092 0.000 1.183 135 P CA 0.673 63.875 63.100 0.171 0.000 0.763 135 P CB 0.406 32.151 31.700 0.075 0.000 0.807 136 S N 2.955 118.618 115.700 -0.061 0.000 2.779 136 S HA 0.131 4.600 4.470 -0.002 0.000 0.293 136 S C -0.384 174.061 174.600 -0.258 0.000 1.150 136 S CA -0.436 57.556 58.200 -0.347 0.000 1.057 136 S CB 0.008 62.530 63.200 -1.131 0.000 1.021 136 S HN 0.470 nan 8.310 nan 0.000 0.485 137 Q N 2.631 122.307 119.800 -0.208 0.000 2.434 137 Q HA -0.240 4.099 4.340 -0.002 0.000 0.299 137 Q C 0.976 176.868 176.000 -0.180 0.000 1.286 137 Q CA 1.159 56.833 55.803 -0.215 0.000 0.872 137 Q CB -2.251 26.229 28.738 -0.430 0.000 1.193 137 Q HN 1.757 nan 8.270 nan 0.000 0.466 138 G N -1.511 107.200 108.800 -0.149 0.000 2.168 138 G HA2 -0.361 3.598 3.960 -0.002 0.000 0.263 138 G HA3 -0.361 3.598 3.960 -0.002 0.000 0.263 138 G C -0.199 174.561 174.900 -0.234 0.000 0.977 138 G CA 0.643 45.628 45.100 -0.192 0.000 0.659 138 G HN 0.426 nan 8.290 nan 0.000 0.533 139 Y N -1.040 119.242 120.300 -0.032 0.000 2.352 139 Y HA 0.674 5.224 4.550 -0.001 0.000 0.326 139 Y C 1.458 177.547 175.900 0.314 0.000 1.166 139 Y CA -0.561 57.614 58.100 0.125 0.000 1.182 139 Y CB 1.399 39.919 38.460 0.101 0.000 1.216 139 Y HN -0.036 nan 8.280 nan 0.000 0.474 140 L N 0.921 122.503 121.223 0.598 0.000 2.902 140 L HA 0.270 4.609 4.340 -0.002 0.000 0.254 140 L C -0.759 176.268 176.870 0.261 0.000 1.115 140 L CA -0.025 55.085 54.840 0.450 0.000 0.947 140 L CB 0.480 42.712 42.059 0.289 0.000 1.369 140 L HN 0.559 nan 8.230 nan 0.000 0.538 141 Y N -1.046 119.486 120.300 0.386 0.000 2.659 141 Y HA 0.643 5.191 4.550 -0.002 0.000 0.333 141 Y C -0.323 175.783 175.900 0.342 0.000 1.064 141 Y CA -1.158 57.105 58.100 0.270 0.000 1.141 141 Y CB 2.092 40.679 38.460 0.212 0.000 1.316 141 Y HN -0.496 nan 8.280 nan 0.000 0.509 142 V N 2.407 122.582 119.914 0.434 0.000 2.525 142 V HA 0.248 4.367 4.120 -0.002 0.000 0.299 142 V C -1.067 175.207 176.094 0.301 0.000 1.034 142 V CA -0.738 61.749 62.300 0.312 0.000 0.863 142 V CB 1.732 33.602 31.823 0.080 0.000 0.999 142 V HN 0.466 nan 8.190 nan 0.000 0.423 143 L N 6.475 127.829 121.223 0.218 0.000 2.367 143 L HA 0.544 4.882 4.340 -0.002 0.000 0.275 143 L C -0.277 176.607 176.870 0.024 0.000 1.129 143 L CA 0.549 55.337 54.840 -0.086 0.000 0.839 143 L CB 1.311 43.328 42.059 -0.072 0.000 1.133 143 L HN 0.468 nan 8.230 nan 0.000 0.453 144 V N 6.099 126.005 119.914 -0.013 0.000 2.417 144 V HA 0.516 4.635 4.120 -0.002 0.000 0.291 144 V C -0.468 175.670 176.094 0.073 0.000 1.024 144 V CA -0.640 61.672 62.300 0.020 0.000 0.861 144 V CB 1.769 33.589 31.823 -0.005 0.000 0.985 144 V HN 0.530 nan 8.190 nan 0.000 0.436 145 V N 5.641 125.621 119.914 0.110 0.000 2.487 145 V HA 0.576 4.694 4.120 -0.002 0.000 0.298 145 V C -0.432 175.756 176.094 0.157 0.000 1.028 145 V CA -0.586 61.803 62.300 0.149 0.000 0.860 145 V CB 1.998 33.925 31.823 0.174 0.000 0.991 145 V HN 0.582 nan 8.190 nan 0.000 0.427 146 V N 3.142 123.158 119.914 0.169 0.000 2.531 146 V HA 0.371 4.490 4.120 -0.002 0.000 0.301 146 V C -0.423 175.827 176.094 0.260 0.000 1.034 146 V CA -0.674 61.722 62.300 0.159 0.000 0.865 146 V CB 2.086 33.984 31.823 0.126 0.000 0.995 146 V HN 0.975 nan 8.190 nan 0.000 0.424 147 D N 3.417 123.964 120.400 0.245 0.000 2.390 147 D HA 0.366 5.005 4.640 -0.002 0.000 0.249 147 D C 1.255 177.754 176.300 0.332 0.000 1.144 147 D CA 0.894 55.131 54.000 0.395 0.000 0.880 147 D CB 1.887 42.918 40.800 0.384 0.000 1.182 147 D HN 0.568 nan 8.370 nan 0.000 0.451 148 G N 3.434 112.488 108.800 0.424 0.000 2.484 148 G HA2 -0.265 3.694 3.960 -0.002 0.000 0.215 148 G HA3 -0.265 3.694 3.960 -0.002 0.000 0.215 148 G C 1.337 176.338 174.900 0.168 0.000 1.219 148 G CA 0.456 45.783 45.100 0.378 0.000 0.791 148 G HN 0.551 nan 8.290 nan 0.000 0.550 149 M N 1.783 121.461 119.600 0.130 0.000 2.117 149 M HA -0.089 4.389 4.480 -0.002 0.000 0.262 149 M C 2.558 178.869 176.300 0.018 0.000 1.065 149 M CA 2.460 57.790 55.300 0.050 0.000 1.114 149 M CB -0.894 31.713 32.600 0.013 0.000 1.361 149 M HN 0.419 nan 8.290 nan 0.000 0.408 150 T N -3.809 110.755 114.554 0.016 0.000 3.037 150 T HA 0.293 4.642 4.350 -0.002 0.000 0.252 150 T C 1.430 176.138 174.700 0.013 0.000 1.073 150 T CA 0.919 63.015 62.100 -0.006 0.000 1.091 150 T CB -0.165 68.671 68.868 -0.054 0.000 0.935 150 T HN 0.612 nan 8.240 nan 0.000 0.488 151 G N 1.114 109.929 108.800 0.024 0.000 2.155 151 G HA2 -0.262 3.697 3.960 -0.002 0.000 0.257 151 G HA3 -0.262 3.697 3.960 -0.002 0.000 0.257 151 G C -0.102 174.761 174.900 -0.062 0.000 0.983 151 G CA 0.099 45.188 45.100 -0.019 0.000 0.676 151 G HN 0.657 nan 8.290 nan 0.000 0.528 152 F N 1.754 121.580 119.950 -0.206 0.000 2.471 152 F HA 0.532 5.058 4.527 -0.002 0.000 0.353 152 F C 0.730 176.251 175.800 -0.464 0.000 1.113 152 F CA 0.928 58.690 58.000 -0.396 0.000 1.262 152 F CB 1.083 39.743 39.000 -0.565 0.000 1.146 152 F HN 0.004 nan 8.300 nan 0.000 0.578 153 T N 5.779 119.829 114.554 -0.840 0.000 2.841 153 T HA 0.234 4.583 4.350 -0.002 0.000 0.285 153 T C -1.121 173.232 174.700 -0.578 0.000 0.991 153 T CA -0.426 61.370 62.100 -0.506 0.000 0.966 153 T CB 0.642 69.272 68.868 -0.396 0.000 0.962 153 T HN 0.424 nan 8.240 nan 0.000 0.438 154 W N 3.799 125.015 121.300 -0.141 0.000 2.520 154 W HA 0.606 5.264 4.660 -0.002 0.000 0.323 154 W C -0.825 175.477 176.519 -0.361 0.000 1.062 154 W CA -0.928 56.283 57.345 -0.222 0.000 1.215 154 W CB 1.226 30.621 29.460 -0.109 0.000 1.340 154 W HN 0.335 nan 8.180 nan 0.000 0.516 155 L N 3.541 124.568 121.223 -0.327 0.000 2.341 155 L HA 0.452 4.791 4.340 -0.002 0.000 0.278 155 L C -1.307 175.209 176.870 -0.589 0.000 1.005 155 L CA -1.064 53.579 54.840 -0.328 0.000 0.818 155 L CB 1.330 43.274 42.059 -0.192 0.000 1.259 155 L HN 0.244 nan 8.230 nan 0.000 0.418 156 Y N 3.040 123.401 120.300 0.101 0.000 2.338 156 Y HA 0.411 4.959 4.550 -0.002 0.000 0.333 156 Y C -2.257 173.738 175.900 0.159 0.000 0.968 156 Y CA -2.777 55.387 58.100 0.107 0.000 1.123 156 Y CB 1.688 40.214 38.460 0.110 0.000 1.165 156 Y HN 0.347 nan 8.280 nan 0.000 0.452 157 P HA 0.165 nan 4.420 nan 0.000 0.276 157 P C -0.318 177.232 177.300 0.418 0.000 1.230 157 P CA -0.075 63.196 63.100 0.284 0.000 0.776 157 P CB 1.605 33.230 31.700 -0.125 0.000 0.888 158 T N -0.714 114.215 114.554 0.625 0.000 2.887 158 T HA 0.425 4.774 4.350 -0.002 0.000 0.292 158 T C 0.700 175.755 174.700 0.592 0.000 1.087 158 T CA -0.789 61.671 62.100 0.600 0.000 1.009 158 T CB 1.866 71.000 68.868 0.443 0.000 1.203 158 T HN 0.200 nan 8.240 nan 0.000 0.518 159 K N -0.063 120.523 120.400 0.310 0.000 2.361 159 K HA 0.592 4.911 4.320 -0.002 0.000 0.194 159 K C 0.413 177.084 176.600 0.118 0.000 1.032 159 K CA 0.094 56.484 56.287 0.171 0.000 1.048 159 K CB 0.697 33.188 32.500 -0.015 0.000 0.842 159 K HN 0.784 nan 8.250 nan 0.000 0.526 160 A N 1.408 124.187 122.820 -0.069 0.000 2.599 160 A HA 0.329 4.648 4.320 -0.002 0.000 0.294 160 A C -2.811 174.271 177.584 -0.837 0.000 1.055 160 A CA -1.065 50.698 52.037 -0.456 0.000 0.683 160 A CB 1.066 19.908 19.000 -0.263 0.000 1.278 160 A HN -0.147 nan 8.150 nan 0.000 0.412 161 P HA 0.170 nan 4.420 nan 0.000 0.214 161 P C -0.006 176.778 177.300 -0.860 0.000 1.807 161 P CA 0.225 62.388 63.100 -1.562 0.000 0.921 161 P CB -0.440 30.397 31.700 -1.438 0.000 1.835 162 S N -1.684 113.701 115.700 -0.525 0.000 2.654 162 S HA 0.294 4.763 4.470 -0.002 0.000 0.283 162 S C 1.401 175.865 174.600 -0.226 0.000 1.180 162 S CA -0.335 57.674 58.200 -0.319 0.000 1.021 162 S CB 0.466 63.538 63.200 -0.214 0.000 1.018 162 S HN -0.004 nan 8.310 nan 0.000 0.532 163 T N 1.842 116.284 114.554 -0.187 0.000 2.737 163 T HA -0.185 4.164 4.350 -0.002 0.000 0.269 163 T C 2.136 176.806 174.700 -0.049 0.000 1.040 163 T CA 2.048 64.081 62.100 -0.111 0.000 1.142 163 T CB -0.648 68.206 68.868 -0.024 0.000 0.861 163 T HN 0.799 nan 8.240 nan 0.000 0.456 164 S N 1.524 117.194 115.700 -0.051 0.000 2.343 164 S HA -0.054 4.415 4.470 -0.002 0.000 0.219 164 S C 2.464 177.051 174.600 -0.021 0.000 1.033 164 S CA 1.353 59.535 58.200 -0.029 0.000 1.014 164 S CB -0.650 62.535 63.200 -0.025 0.000 0.915 164 S HN 0.497 nan 8.310 nan 0.000 0.435 165 A N 0.661 123.473 122.820 -0.012 0.000 1.978 165 A HA -0.037 4.282 4.320 -0.002 0.000 0.220 165 A C 2.377 180.012 177.584 0.085 0.000 1.170 165 A CA 2.246 54.313 52.037 0.051 0.000 0.636 165 A CB -1.570 17.467 19.000 0.062 0.000 0.810 165 A HN 0.648 nan 8.150 nan 0.000 0.448 166 T N -0.648 113.950 114.554 0.072 0.000 2.732 166 T HA -0.089 4.259 4.350 -0.002 0.000 0.261 166 T C 1.897 176.533 174.700 -0.107 0.000 1.040 166 T CA 1.472 63.605 62.100 0.055 0.000 1.145 166 T CB -0.411 68.466 68.868 0.016 0.000 0.866 166 T HN 0.146 nan 8.240 nan 0.000 0.427 167 V N 1.445 121.253 119.914 -0.177 0.000 2.287 167 V HA -0.190 3.928 4.120 -0.002 0.000 0.248 167 V C 2.524 178.482 176.094 -0.226 0.000 1.053 167 V CA 1.714 63.758 62.300 -0.428 0.000 1.027 167 V CB -0.501 31.105 31.823 -0.362 0.000 0.646 167 V HN 0.410 nan 8.190 nan 0.000 0.447 168 K N -0.298 120.047 120.400 -0.092 0.000 2.032 168 K HA -0.188 4.131 4.320 -0.002 0.000 0.209 168 K C 2.430 178.984 176.600 -0.077 0.000 1.048 168 K CA 1.930 58.197 56.287 -0.033 0.000 0.927 168 K CB -0.240 32.269 32.500 0.015 0.000 0.712 168 K HN 0.414 nan 8.250 nan 0.000 0.441 169 S N 0.825 116.457 115.700 -0.113 0.000 2.345 169 S HA -0.058 4.411 4.470 -0.002 0.000 0.220 169 S C 1.782 176.109 174.600 -0.455 0.000 1.031 169 S CA 1.087 59.116 58.200 -0.285 0.000 0.996 169 S CB -0.171 62.942 63.200 -0.144 0.000 0.882 169 S HN 0.239 nan 8.310 nan 0.000 0.445 170 L N 1.765 122.833 121.223 -0.259 0.000 2.275 170 L HA -0.076 4.263 4.340 -0.002 0.000 0.215 170 L C 2.015 178.923 176.870 0.063 0.000 1.119 170 L CA 0.537 55.307 54.840 -0.118 0.000 0.790 170 L CB -0.619 41.393 42.059 -0.078 0.000 0.919 170 L HN 0.236 nan 8.230 nan 0.000 0.443 171 N N -0.164 118.572 118.700 0.061 0.000 2.166 171 N HA -0.137 4.602 4.740 -0.002 0.000 0.186 171 N C 1.861 177.386 175.510 0.024 0.000 1.019 171 N CA 1.166 54.305 53.050 0.148 0.000 0.856 171 N CB -0.250 38.325 38.487 0.147 0.000 0.993 171 N HN 0.118 nan 8.380 nan 0.000 0.426 172 V N 0.996 120.853 119.914 -0.095 0.000 2.270 172 V HA -0.152 3.967 4.120 -0.002 0.000 0.245 172 V C 2.348 178.391 176.094 -0.085 0.000 1.043 172 V CA 0.983 63.227 62.300 -0.094 0.000 1.014 172 V CB -0.641 31.094 31.823 -0.147 0.000 0.645 172 V HN 0.190 nan 8.190 nan 0.000 0.447 173 L N 1.353 122.458 121.223 -0.196 0.000 2.042 173 L HA -0.174 4.165 4.340 -0.002 0.000 0.210 173 L C 2.514 179.333 176.870 -0.084 0.000 1.076 173 L CA 2.832 57.589 54.840 -0.139 0.000 0.749 173 L CB -1.090 40.871 42.059 -0.164 0.000 0.893 173 L HN 0.602 nan 8.230 nan 0.000 0.432 174 T N -3.634 110.920 114.554 0.001 0.000 3.160 174 T HA -0.016 4.333 4.350 -0.002 0.000 0.257 174 T C 1.605 176.279 174.700 -0.044 0.000 1.147 174 T CA 0.671 62.770 62.100 -0.002 0.000 1.064 174 T CB -0.751 68.154 68.868 0.062 0.000 0.949 174 T HN 0.519 nan 8.240 nan 0.000 0.526 175 S N -0.236 115.448 115.700 -0.026 0.000 2.575 175 S HA 0.317 4.786 4.470 -0.002 0.000 0.215 175 S C 1.404 175.987 174.600 -0.029 0.000 0.966 175 S CA -0.361 57.824 58.200 -0.025 0.000 0.911 175 S CB -0.497 62.704 63.200 0.002 0.000 0.780 175 S HN 0.567 nan 8.310 nan 0.000 0.514 176 I N 0.388 120.931 120.570 -0.045 0.000 3.673 176 I HA 0.482 4.650 4.170 -0.002 0.000 0.281 176 I C 0.778 176.832 176.117 -0.105 0.000 1.182 176 I CA 0.319 61.602 61.300 -0.028 0.000 1.391 176 I CB 0.750 38.770 38.000 0.034 0.000 1.383 176 I HN 0.371 nan 8.210 nan 0.000 0.456 177 A N 1.202 123.923 122.820 -0.166 0.000 2.488 177 A HA 0.733 5.052 4.320 -0.002 0.000 0.298 177 A C -1.156 176.256 177.584 -0.287 0.000 1.044 177 A CA -0.324 51.507 52.037 -0.343 0.000 0.693 177 A CB 1.202 20.012 19.000 -0.316 0.000 1.272 177 A HN 0.100 nan 8.150 nan 0.000 0.402 178 I N 3.749 124.070 120.570 -0.415 0.000 2.362 178 I HA 0.375 4.544 4.170 -0.002 0.000 0.289 178 I C -2.082 173.759 176.117 -0.459 0.000 0.994 178 I CA -2.033 59.059 61.300 -0.348 0.000 1.158 178 I CB 2.134 39.962 38.000 -0.287 0.000 1.315 178 I HN 0.480 nan 8.210 nan 0.000 0.451 179 P HA 0.200 nan 4.420 nan 0.000 0.275 179 P C -0.199 176.890 177.300 -0.353 0.000 1.228 179 P CA -0.417 62.249 63.100 -0.724 0.000 0.786 179 P CB 1.440 32.531 31.700 -1.016 0.000 0.927 180 K N 0.319 120.577 120.400 -0.236 0.000 2.103 180 K HA 0.096 4.414 4.320 -0.002 0.000 0.204 180 K C 0.379 176.914 176.600 -0.109 0.000 1.052 180 K CA 0.904 57.106 56.287 -0.141 0.000 0.945 180 K CB 0.094 32.543 32.500 -0.085 0.000 0.722 180 K HN 0.250 nan 8.250 nan 0.000 0.443 181 V N 1.736 121.570 119.914 -0.133 0.000 2.686 181 V HA 0.313 4.432 4.120 -0.002 0.000 0.306 181 V C -0.787 175.216 176.094 -0.152 0.000 1.065 181 V CA -0.789 61.450 62.300 -0.101 0.000 0.894 181 V CB 2.032 33.829 31.823 -0.043 0.000 1.004 181 V HN 0.058 nan 8.190 nan 0.000 0.424 182 I N 3.836 124.316 120.570 -0.150 0.000 2.359 182 I HA 0.450 4.619 4.170 -0.002 0.000 0.294 182 I C -0.382 175.588 176.117 -0.245 0.000 0.987 182 I CA -0.402 60.829 61.300 -0.114 0.000 1.225 182 I CB 1.325 39.336 38.000 0.018 0.000 1.366 182 I HN 0.740 nan 8.210 nan 0.000 0.466 183 H N 5.278 124.108 119.070 -0.400 0.000 2.489 183 H HA 0.675 5.230 4.556 -0.002 0.000 0.343 183 H C -0.825 174.335 175.328 -0.281 0.000 1.086 183 H CA -0.357 55.435 56.048 -0.426 0.000 1.198 183 H CB 1.243 30.628 29.762 -0.628 0.000 1.490 183 H HN 0.647 nan 8.280 nan 0.000 0.504 184 S N 2.696 118.058 115.700 -0.563 0.000 2.685 184 S HA 0.320 4.789 4.470 -0.002 0.000 0.282 184 S C -0.826 173.698 174.600 -0.127 0.000 1.159 184 S CA -0.982 57.053 58.200 -0.274 0.000 0.833 184 S CB 1.527 64.421 63.200 -0.510 0.000 1.151 184 S HN 0.773 nan 8.310 nan 0.000 0.485 185 D N -0.067 120.398 120.400 0.110 0.000 2.414 185 D HA 0.143 4.782 4.640 -0.002 0.000 0.259 185 D C 0.180 176.654 176.300 0.291 0.000 1.269 185 D CA -0.439 53.669 54.000 0.180 0.000 1.028 185 D CB 0.009 40.904 40.800 0.158 0.000 1.093 185 D HN 0.578 nan 8.370 nan 0.000 0.545 186 Q N -0.498 119.375 119.800 0.121 0.000 2.244 186 Q HA 0.241 4.580 4.340 -0.002 0.000 0.239 186 Q C 0.540 176.529 176.000 -0.019 0.000 0.890 186 Q CA -0.286 55.507 55.803 -0.016 0.000 0.964 186 Q CB 0.232 28.872 28.738 -0.163 0.000 1.076 186 Q HN 0.553 nan 8.270 nan 0.000 0.447 187 G N 0.369 109.238 108.800 0.115 0.000 2.474 187 G HA2 0.106 4.065 3.960 -0.002 0.000 0.233 187 G HA3 0.106 4.065 3.960 -0.002 0.000 0.233 187 G C 1.013 175.787 174.900 -0.210 0.000 1.278 187 G CA 0.314 45.381 45.100 -0.056 0.000 0.861 187 G HN 0.349 nan 8.290 nan 0.000 0.567 188 A N 2.560 125.228 122.820 -0.254 0.000 1.883 188 A HA 0.073 4.392 4.320 -0.002 0.000 0.217 188 A C 2.865 180.268 177.584 -0.302 0.000 1.186 188 A CA 2.659 54.556 52.037 -0.233 0.000 0.624 188 A CB -0.946 17.935 19.000 -0.199 0.000 0.822 188 A HN 1.591 nan 8.150 nan 0.000 0.444 189 A N -1.085 121.429 122.820 -0.509 0.000 1.958 189 A HA -0.110 4.209 4.320 -0.002 0.000 0.221 189 A C 1.794 179.046 177.584 -0.553 0.000 1.178 189 A CA 1.972 53.655 52.037 -0.590 0.000 0.642 189 A CB -0.763 17.759 19.000 -0.798 0.000 0.816 189 A HN 0.552 nan 8.150 nan 0.000 0.453 190 F N -0.223 119.603 119.950 -0.207 0.000 2.619 190 F HA 0.071 4.598 4.527 -0.001 0.000 0.293 190 F C 2.489 178.415 175.800 0.211 0.000 1.119 190 F CA 1.180 59.069 58.000 -0.185 0.000 1.445 190 F CB -0.894 38.119 39.000 0.020 0.000 1.119 190 F HN 0.279 nan 8.300 nan 0.000 0.573 191 T N -2.739 111.883 114.554 0.113 0.000 3.044 191 T HA 0.079 4.428 4.350 -0.002 0.000 0.250 191 T C 1.071 175.792 174.700 0.035 0.000 1.081 191 T CA 0.278 62.343 62.100 -0.058 0.000 1.040 191 T CB -0.778 67.903 68.868 -0.312 0.000 0.962 191 T HN 0.151 nan 8.240 nan 0.000 0.506 192 S N 2.212 117.951 115.700 0.065 0.000 2.559 192 S HA 0.062 4.531 4.470 -0.002 0.000 0.282 192 S C 1.535 176.221 174.600 0.143 0.000 1.336 192 S CA 0.022 58.267 58.200 0.074 0.000 1.037 192 S CB 0.753 63.989 63.200 0.060 0.000 0.853 192 S HN 0.549 nan 8.310 nan 0.000 0.523 193 S N 1.410 117.169 115.700 0.098 0.000 2.470 193 S HA -0.047 4.422 4.470 -0.002 0.000 0.225 193 S C 1.639 176.316 174.600 0.127 0.000 1.006 193 S CA 0.714 58.977 58.200 0.107 0.000 0.934 193 S CB -1.139 62.100 63.200 0.065 0.000 0.778 193 S HN 0.807 nan 8.310 nan 0.000 0.517 194 T N 2.126 116.760 114.554 0.132 0.000 2.622 194 T HA -0.043 4.306 4.350 -0.002 0.000 0.266 194 T C 1.249 176.087 174.700 0.230 0.000 1.047 194 T CA 1.535 63.725 62.100 0.151 0.000 1.159 194 T CB -0.678 68.266 68.868 0.127 0.000 0.863 194 T HN 0.431 nan 8.240 nan 0.000 0.422 195 F N 2.053 122.074 119.950 0.118 0.000 2.202 195 F HA -0.032 4.494 4.527 -0.002 0.000 0.301 195 F C 2.374 178.331 175.800 0.262 0.000 1.082 195 F CA 0.669 58.774 58.000 0.175 0.000 1.313 195 F CB -0.565 38.531 39.000 0.161 0.000 1.024 195 F HN 0.144 nan 8.300 nan 0.000 0.495 196 A N -0.412 122.545 122.820 0.228 0.000 1.930 196 A HA -0.124 4.195 4.320 -0.002 0.000 0.217 196 A C 2.222 179.840 177.584 0.056 0.000 1.175 196 A CA 1.469 53.582 52.037 0.128 0.000 0.627 196 A CB -0.591 18.502 19.000 0.155 0.000 0.815 196 A HN 0.327 nan 8.150 nan 0.000 0.443 197 E N -1.017 119.235 120.200 0.087 0.000 2.047 197 E HA -0.208 4.141 4.350 -0.002 0.000 0.191 197 E C 1.704 178.327 176.600 0.039 0.000 0.987 197 E CA 1.145 57.578 56.400 0.055 0.000 0.799 197 E CB -0.473 29.269 29.700 0.071 0.000 0.752 197 E HN 0.818 nan 8.360 nan 0.000 0.449 198 W N 1.663 122.889 121.300 -0.124 0.000 2.317 198 W HA -0.295 4.365 4.660 -0.001 0.000 0.318 198 W C 2.371 178.748 176.519 -0.237 0.000 1.227 198 W CA 2.982 60.224 57.345 -0.171 0.000 1.269 198 W CB -0.493 28.847 29.460 -0.200 0.000 1.155 198 W HN 0.078 nan 8.180 nan 0.000 0.484 199 A N 0.095 122.835 122.820 -0.134 0.000 1.933 199 A HA -0.226 4.093 4.320 -0.002 0.000 0.218 199 A C 2.065 179.467 177.584 -0.303 0.000 1.175 199 A CA 1.974 53.817 52.037 -0.323 0.000 0.628 199 A CB -0.935 17.938 19.000 -0.211 0.000 0.814 199 A HN 0.409 nan 8.150 nan 0.000 0.444 200 K N -0.297 119.993 120.400 -0.183 0.000 2.097 200 K HA -0.153 4.166 4.320 -0.002 0.000 0.205 200 K C 1.834 178.325 176.600 -0.181 0.000 1.050 200 K CA 1.477 57.681 56.287 -0.139 0.000 0.938 200 K CB -0.157 32.301 32.500 -0.069 0.000 0.718 200 K HN 0.600 nan 8.250 nan 0.000 0.442 201 E N -0.121 119.945 120.200 -0.223 0.000 2.209 201 E HA -0.179 4.170 4.350 -0.002 0.000 0.196 201 E C 1.560 177.983 176.600 -0.295 0.000 0.993 201 E CA 1.147 57.407 56.400 -0.234 0.000 0.819 201 E CB 0.146 29.694 29.700 -0.252 0.000 0.745 201 E HN 0.201 nan 8.360 nan 0.000 0.477 202 R N -1.289 118.967 120.500 -0.407 0.000 2.397 202 R HA 0.145 4.484 4.340 -0.002 0.000 0.241 202 R C 0.699 176.817 176.300 -0.303 0.000 0.914 202 R CA 0.444 56.292 56.100 -0.419 0.000 1.071 202 R CB 1.112 31.010 30.300 -0.670 0.000 1.116 202 R HN 0.158 nan 8.270 nan 0.000 0.524 203 G N 1.885 110.541 108.800 -0.240 0.000 2.221 203 G HA2 -0.267 3.692 3.960 -0.002 0.000 0.265 203 G HA3 -0.267 3.692 3.960 -0.002 0.000 0.265 203 G C -0.007 174.796 174.900 -0.162 0.000 1.041 203 G CA -0.047 44.952 45.100 -0.168 0.000 0.807 203 G HN 0.240 nan 8.290 nan 0.000 0.502 204 I N 0.532 120.984 120.570 -0.196 0.000 2.336 204 I HA 0.307 4.476 4.170 -0.002 0.000 0.292 204 I C 0.630 176.694 176.117 -0.089 0.000 0.991 204 I CA -1.117 60.083 61.300 -0.165 0.000 1.227 204 I CB 1.145 39.009 38.000 -0.226 0.000 1.366 204 I HN 0.276 nan 8.210 nan 0.000 0.466 205 H N 7.059 126.046 119.070 -0.138 0.000 2.580 205 H HA 0.431 4.986 4.556 -0.002 0.000 0.322 205 H C -1.000 174.243 175.328 -0.141 0.000 1.082 205 H CA -0.134 55.844 56.048 -0.116 0.000 1.383 205 H CB 0.788 30.491 29.762 -0.098 0.000 1.450 205 H HN 0.445 nan 8.280 nan 0.000 0.505 206 L N 4.629 125.429 121.223 -0.706 0.000 2.334 206 L HA 0.348 4.687 4.340 -0.002 0.000 0.277 206 L C 0.129 176.391 176.870 -1.012 0.000 1.075 206 L CA -0.342 54.071 54.840 -0.712 0.000 0.804 206 L CB 1.238 43.033 42.059 -0.440 0.000 1.174 206 L HN 0.723 nan 8.230 nan 0.000 0.438 207 E N 2.454 122.087 120.200 -0.945 0.000 2.263 207 E HA 0.452 4.801 4.350 -0.002 0.000 0.268 207 E C -1.802 174.246 176.600 -0.920 0.000 0.884 207 E CA -0.574 55.407 56.400 -0.698 0.000 0.766 207 E CB 1.567 31.089 29.700 -0.297 0.000 1.196 207 E HN 0.254 nan 8.360 nan 0.000 0.416 208 F N 1.682 121.495 119.950 -0.229 0.000 2.469 208 F HA 0.323 4.849 4.527 -0.002 0.000 0.332 208 F C 0.617 176.311 175.800 -0.178 0.000 1.103 208 F CA -0.781 57.071 58.000 -0.247 0.000 0.979 208 F CB 1.974 40.912 39.000 -0.103 0.000 1.137 208 F HN 0.297 nan 8.300 nan 0.000 0.463 209 S N 0.156 115.859 115.700 0.004 0.000 2.565 209 S HA 0.387 4.856 4.470 -0.002 0.000 0.274 209 S C 0.110 174.777 174.600 0.112 0.000 1.309 209 S CA -0.761 57.518 58.200 0.131 0.000 1.043 209 S CB 0.742 64.069 63.200 0.211 0.000 0.939 209 S HN 0.787 nan 8.310 nan 0.000 0.504 210 T N 0.576 115.193 114.554 0.105 0.000 2.939 210 T HA 0.234 4.583 4.350 -0.002 0.000 0.319 210 T C -2.653 172.063 174.700 0.026 0.000 1.082 210 T CA -0.991 61.151 62.100 0.069 0.000 1.133 210 T CB -0.838 68.079 68.868 0.082 0.000 1.019 210 T HN 0.500 nan 8.240 nan 0.000 0.548 211 P HA 0.112 nan 4.420 nan 0.000 0.265 211 P C -0.018 177.224 177.300 -0.097 0.000 1.193 211 P CA 0.034 62.998 63.100 -0.227 0.000 0.765 211 P CB -0.195 31.326 31.700 -0.298 0.000 0.823 212 Y N -1.203 119.124 120.300 0.045 0.000 4.782 212 Y HA -0.341 4.207 4.550 -0.002 0.000 0.273 212 Y C 1.270 177.196 175.900 0.043 0.000 0.984 212 Y CA 1.979 60.103 58.100 0.040 0.000 1.897 212 Y CB -3.059 35.419 38.460 0.029 0.000 1.230 212 Y HN 0.680 nan 8.280 nan 0.000 0.470 213 H N -0.924 118.233 119.070 0.146 0.000 2.439 213 H HA 0.686 5.241 4.556 -0.002 0.000 0.239 213 H C -2.804 172.583 175.328 0.099 0.000 1.432 213 H CA -2.156 53.961 56.048 0.114 0.000 1.373 213 H CB 0.158 29.984 29.762 0.107 0.000 1.463 213 H HN 0.046 nan 8.280 nan 0.000 0.530 214 P HA 0.211 nan 4.420 nan 0.000 0.275 214 P C -0.427 176.927 177.300 0.090 0.000 1.276 214 P CA -0.120 63.042 63.100 0.103 0.000 0.782 214 P CB 0.901 32.643 31.700 0.070 0.000 0.851 215 Q N 1.604 121.487 119.800 0.138 0.000 2.274 215 Q HA 0.734 5.073 4.340 -0.002 0.000 0.260 215 Q C -0.185 175.827 176.000 0.021 0.000 0.974 215 Q CA -0.517 55.331 55.803 0.076 0.000 0.876 215 Q CB 1.677 30.468 28.738 0.089 0.000 1.297 215 Q HN 0.218 nan 8.270 nan 0.000 0.446 216 S N 0.976 116.597 115.700 -0.131 0.000 3.894 216 S HA 0.713 5.182 4.470 -0.002 0.000 0.189 216 S C -0.448 173.930 174.600 -0.370 0.000 1.096 216 S CA -0.055 57.908 58.200 -0.395 0.000 1.481 216 S CB 0.199 63.062 63.200 -0.561 0.000 1.321 216 S HN 0.875 nan 8.310 nan 0.000 0.828 217 S N -0.398 115.035 115.700 -0.446 0.000 2.651 217 S HA 0.672 5.141 4.470 -0.002 0.000 0.279 217 S C 0.976 175.448 174.600 -0.214 0.000 1.148 217 S CA -0.214 57.833 58.200 -0.255 0.000 0.837 217 S CB 0.896 63.960 63.200 -0.227 0.000 1.138 217 S HN 0.699 nan 8.310 nan 0.000 0.478 218 G N 1.232 109.950 108.800 -0.136 0.000 2.491 218 G HA2 -0.270 3.688 3.960 -0.002 0.000 0.218 218 G HA3 -0.270 3.688 3.960 -0.002 0.000 0.218 218 G C 1.153 175.979 174.900 -0.124 0.000 1.180 218 G CA 1.358 46.392 45.100 -0.110 0.000 0.774 218 G HN 0.856 nan 8.290 nan 0.000 0.562 219 K N -0.234 120.088 120.400 -0.129 0.000 2.034 219 K HA -0.123 4.196 4.320 -0.002 0.000 0.214 219 K C 2.611 179.121 176.600 -0.151 0.000 1.051 219 K CA 1.789 58.000 56.287 -0.126 0.000 0.931 219 K CB -0.326 32.109 32.500 -0.107 0.000 0.715 219 K HN 0.213 nan 8.250 nan 0.000 0.446 220 V N 1.393 121.166 119.914 -0.236 0.000 2.358 220 V HA -0.205 3.914 4.120 -0.002 0.000 0.246 220 V C 2.091 178.080 176.094 -0.175 0.000 1.047 220 V CA 1.884 64.018 62.300 -0.278 0.000 1.035 220 V CB -0.461 30.977 31.823 -0.641 0.000 0.658 220 V HN 0.391 nan 8.190 nan 0.000 0.452 221 E N 0.058 120.147 120.200 -0.185 0.000 2.058 221 E HA -0.246 4.103 4.350 -0.002 0.000 0.194 221 E C 2.503 179.076 176.600 -0.045 0.000 0.997 221 E CA 1.387 57.721 56.400 -0.109 0.000 0.801 221 E CB -0.208 29.427 29.700 -0.110 0.000 0.746 221 E HN 0.527 nan 8.360 nan 0.000 0.450 222 R N 0.727 121.187 120.500 -0.067 0.000 2.073 222 R HA -0.152 4.187 4.340 -0.002 0.000 0.234 222 R C 2.369 178.637 176.300 -0.054 0.000 1.134 222 R CA 1.273 57.338 56.100 -0.058 0.000 0.952 222 R CB -0.214 30.041 30.300 -0.074 0.000 0.850 222 R HN -0.090 nan 8.270 nan 0.000 0.433 223 K N 0.312 120.674 120.400 -0.064 0.000 2.009 223 K HA -0.199 4.120 4.320 -0.002 0.000 0.210 223 K C 1.845 178.414 176.600 -0.053 0.000 1.049 223 K CA 1.807 58.048 56.287 -0.076 0.000 0.929 223 K CB -0.547 31.901 32.500 -0.087 0.000 0.714 223 K HN 0.232 nan 8.250 nan 0.000 0.440 224 H N -0.622 118.386 119.070 -0.102 0.000 2.422 224 H HA -0.058 4.497 4.556 -0.002 0.000 0.298 224 H C 2.027 177.314 175.328 -0.069 0.000 1.098 224 H CA 2.006 58.007 56.048 -0.078 0.000 1.315 224 H CB -0.146 29.576 29.762 -0.065 0.000 1.382 224 H HN 0.302 nan 8.280 nan 0.000 0.523 225 S N -0.415 115.317 115.700 0.052 0.000 2.355 225 S HA -0.151 4.318 4.470 -0.002 0.000 0.222 225 S C 1.704 176.270 174.600 -0.056 0.000 1.031 225 S CA 1.534 59.734 58.200 0.001 0.000 0.993 225 S CB -0.199 62.999 63.200 -0.003 0.000 0.859 225 S HN 0.487 nan 8.310 nan 0.000 0.453 226 D N 1.324 121.679 120.400 -0.075 0.000 2.149 226 D HA -0.050 4.589 4.640 -0.002 0.000 0.198 226 D C 1.817 178.041 176.300 -0.127 0.000 0.990 226 D CA 1.137 55.078 54.000 -0.098 0.000 0.839 226 D CB -0.398 40.336 40.800 -0.109 0.000 0.948 226 D HN 0.495 nan 8.370 nan 0.000 0.460 227 I N 0.887 121.360 120.570 -0.162 0.000 2.133 227 I HA -0.247 3.922 4.170 -0.002 0.000 0.238 227 I C 2.315 178.324 176.117 -0.180 0.000 1.074 227 I CA 1.112 62.291 61.300 -0.201 0.000 1.342 227 I CB -0.168 37.663 38.000 -0.281 0.000 1.053 227 I HN -0.095 nan 8.210 nan 0.000 0.404 228 K N 0.523 120.819 120.400 -0.174 0.000 2.074 228 K HA -0.209 4.110 4.320 -0.002 0.000 0.209 228 K C 2.307 178.846 176.600 -0.100 0.000 1.048 228 K CA 1.463 57.673 56.287 -0.128 0.000 0.926 228 K CB -0.299 32.155 32.500 -0.076 0.000 0.713 228 K HN 0.319 nan 8.250 nan 0.000 0.444 229 R N 0.528 120.977 120.500 -0.085 0.000 2.066 229 R HA -0.090 4.249 4.340 -0.002 0.000 0.232 229 R C 2.418 178.673 176.300 -0.076 0.000 1.131 229 R CA 0.876 56.935 56.100 -0.069 0.000 0.955 229 R CB -0.484 29.782 30.300 -0.056 0.000 0.851 229 R HN 0.119 nan 8.270 nan 0.000 0.432 230 L N 1.414 122.581 121.223 -0.093 0.000 2.046 230 L HA -0.119 4.220 4.340 -0.002 0.000 0.208 230 L C 2.025 178.841 176.870 -0.090 0.000 1.077 230 L CA 1.507 56.291 54.840 -0.094 0.000 0.747 230 L CB -0.509 41.477 42.059 -0.121 0.000 0.896 230 L HN 0.122 nan 8.230 nan 0.000 0.432 231 L N -1.106 120.050 121.223 -0.112 0.000 1.989 231 L HA -0.261 4.078 4.340 -0.002 0.000 0.211 231 L C 2.360 179.174 176.870 -0.094 0.000 1.071 231 L CA 2.062 56.831 54.840 -0.118 0.000 0.749 231 L CB -1.120 40.832 42.059 -0.179 0.000 0.890 231 L HN 0.277 nan 8.230 nan 0.000 0.431 232 T N -0.796 113.703 114.554 -0.093 0.000 2.737 232 T HA -0.293 4.056 4.350 -0.002 0.000 0.269 232 T C 1.838 176.512 174.700 -0.043 0.000 1.040 232 T CA 1.806 63.864 62.100 -0.070 0.000 1.142 232 T CB -0.211 68.620 68.868 -0.062 0.000 0.861 232 T HN 0.236 nan 8.240 nan 0.000 0.456 233 K N 0.694 121.070 120.400 -0.039 0.000 2.097 233 K HA 0.013 4.332 4.320 -0.002 0.000 0.206 233 K C 1.980 178.575 176.600 -0.009 0.000 1.049 233 K CA 1.148 57.422 56.287 -0.023 0.000 0.933 233 K CB -0.183 32.302 32.500 -0.025 0.000 0.717 233 K HN 0.322 nan 8.250 nan 0.000 0.442 234 L N 0.721 121.939 121.223 -0.008 0.000 2.354 234 L HA 0.047 4.386 4.340 -0.002 0.000 0.212 234 L C 1.870 178.764 176.870 0.040 0.000 1.091 234 L CA -0.056 54.794 54.840 0.017 0.000 0.828 234 L CB -0.283 41.788 42.059 0.020 0.000 0.973 234 L HN 0.220 nan 8.230 nan 0.000 0.461 235 L N -0.191 121.050 121.223 0.029 0.000 2.622 235 L HA 0.094 4.433 4.340 -0.002 0.000 0.233 235 L C 0.713 177.610 176.870 0.044 0.000 1.156 235 L CA 0.365 55.237 54.840 0.054 0.000 0.866 235 L CB -1.200 40.859 42.059 -0.000 0.000 0.980 235 L HN -0.017 nan 8.230 nan 0.000 0.448 236 V N -2.039 117.890 119.914 0.025 0.000 2.509 236 V HA 0.866 4.985 4.120 -0.002 0.000 0.284 236 V C 1.301 177.412 176.094 0.029 0.000 1.047 236 V CA -0.184 62.129 62.300 0.022 0.000 0.952 236 V CB 0.396 32.224 31.823 0.009 0.000 0.988 236 V HN 0.567 nan 8.190 nan 0.000 0.469 237 G N 3.895 112.712 108.800 0.029 0.000 2.267 237 G HA2 -0.282 3.677 3.960 -0.002 0.000 0.257 237 G HA3 -0.282 3.677 3.960 -0.002 0.000 0.257 237 G C 0.519 175.443 174.900 0.040 0.000 0.998 237 G CA 0.584 45.702 45.100 0.030 0.000 0.620 237 G HN 1.646 nan 8.290 nan 0.000 0.529 238 R N -1.100 119.433 120.500 0.054 0.000 2.672 238 R HA 0.329 4.668 4.340 -0.002 0.000 0.228 238 R C -2.051 174.315 176.300 0.110 0.000 1.501 238 R CA -0.523 55.619 56.100 0.071 0.000 1.514 238 R CB 0.646 30.986 30.300 0.066 0.000 1.489 238 R HN 0.211 nan 8.270 nan 0.000 0.747 239 P HA -0.116 nan 4.420 nan 0.000 0.231 239 P C 0.732 178.195 177.300 0.271 0.000 1.158 239 P CA 1.161 64.355 63.100 0.157 0.000 0.763 239 P CB 0.409 32.170 31.700 0.101 0.000 0.805 240 T N -2.394 112.274 114.554 0.190 0.000 3.010 240 T HA 0.212 4.561 4.350 -0.002 0.000 0.257 240 T C 1.318 176.033 174.700 0.025 0.000 1.020 240 T CA 0.529 62.704 62.100 0.125 0.000 0.938 240 T CB -0.289 68.618 68.868 0.065 0.000 1.049 240 T HN 0.073 nan 8.240 nan 0.000 0.522 241 K N 1.387 121.836 120.400 0.082 0.000 2.593 241 K HA 0.310 4.629 4.320 -0.002 0.000 0.208 241 K C 1.363 178.015 176.600 0.086 0.000 1.051 241 K CA -0.194 56.115 56.287 0.037 0.000 1.111 241 K CB -1.260 31.272 32.500 0.054 0.000 0.849 241 K HN 0.737 nan 8.250 nan 0.000 0.479 242 W N -1.518 119.829 121.300 0.078 0.000 2.467 242 W HA -0.122 4.537 4.660 -0.001 0.000 0.275 242 W C 1.434 177.983 176.519 0.051 0.000 1.239 242 W CA 0.651 58.025 57.345 0.049 0.000 1.266 242 W CB -0.566 28.912 29.460 0.030 0.000 1.112 242 W HN 0.402 nan 8.180 nan 0.000 0.576 243 Y N 3.183 123.220 120.300 -0.438 0.000 2.151 243 Y HA -0.292 4.257 4.550 -0.000 0.000 0.284 243 Y C 2.042 177.864 175.900 -0.129 0.000 1.166 243 Y CA 2.637 60.501 58.100 -0.394 0.000 1.163 243 Y CB -0.645 37.516 38.460 -0.499 0.000 0.974 243 Y HN -0.170 nan 8.280 nan 0.000 0.511 244 D N -0.146 120.248 120.400 -0.009 0.000 2.277 244 D HA -0.081 4.558 4.640 -0.002 0.000 0.208 244 D C 2.027 178.297 176.300 -0.051 0.000 0.962 244 D CA 0.975 54.957 54.000 -0.030 0.000 0.865 244 D CB -0.011 40.827 40.800 0.063 0.000 0.939 244 D HN 0.443 nan 8.370 nan 0.000 0.510 245 L N 0.307 121.527 121.223 -0.005 0.000 2.375 245 L HA 0.039 4.378 4.340 -0.002 0.000 0.215 245 L C 2.419 179.276 176.870 -0.021 0.000 1.108 245 L CA 0.053 54.903 54.840 0.016 0.000 0.830 245 L CB -0.087 42.014 42.059 0.070 0.000 0.959 245 L HN -0.018 nan 8.230 nan 0.000 0.457 246 L N 0.401 121.596 121.223 -0.046 0.000 2.034 246 L HA -0.246 4.093 4.340 -0.002 0.000 0.217 246 L C -0.101 176.703 176.870 -0.110 0.000 1.077 246 L CA 1.988 56.778 54.840 -0.082 0.000 0.769 246 L CB -1.979 40.002 42.059 -0.130 0.000 0.890 246 L HN 0.250 nan 8.230 nan 0.000 0.435 247 P HA -0.185 nan 4.420 nan 0.000 0.215 247 P C 1.944 179.207 177.300 -0.061 0.000 1.157 247 P CA 1.312 64.368 63.100 -0.073 0.000 0.874 247 P CB 0.009 31.682 31.700 -0.046 0.000 0.790 248 V N -0.622 119.269 119.914 -0.040 0.000 2.548 248 V HA -0.164 3.954 4.120 -0.002 0.000 0.249 248 V C 2.146 178.164 176.094 -0.126 0.000 1.055 248 V CA 1.499 63.783 62.300 -0.026 0.000 1.065 248 V CB -0.855 30.993 31.823 0.041 0.000 0.681 248 V HN -0.121 nan 8.190 nan 0.000 0.462 249 V N 0.073 119.911 119.914 -0.128 0.000 2.233 249 V HA -0.375 3.744 4.120 -0.002 0.000 0.247 249 V C 2.474 178.414 176.094 -0.257 0.000 1.050 249 V CA 2.746 64.937 62.300 -0.182 0.000 1.010 249 V CB -0.896 30.844 31.823 -0.138 0.000 0.637 249 V HN 0.595 nan 8.190 nan 0.000 0.444 250 Q N -0.634 119.024 119.800 -0.237 0.000 2.112 250 Q HA -0.220 4.119 4.340 -0.002 0.000 0.206 250 Q C 2.305 178.103 176.000 -0.338 0.000 0.987 250 Q CA 1.819 57.437 55.803 -0.309 0.000 0.858 250 Q CB -0.330 28.242 28.738 -0.276 0.000 0.905 250 Q HN 0.560 nan 8.270 nan 0.000 0.420 251 L N 0.048 121.125 121.223 -0.242 0.000 2.012 251 L HA -0.256 4.083 4.340 -0.002 0.000 0.210 251 L C 2.531 179.149 176.870 -0.420 0.000 1.073 251 L CA 1.134 55.861 54.840 -0.188 0.000 0.748 251 L CB -0.695 41.369 42.059 0.008 0.000 0.891 251 L HN 0.249 nan 8.230 nan 0.000 0.431 252 A N 0.337 122.698 122.820 -0.765 0.000 1.849 252 A HA -0.233 4.086 4.320 -0.002 0.000 0.217 252 A C 2.224 179.476 177.584 -0.553 0.000 1.202 252 A CA 1.906 53.293 52.037 -1.083 0.000 0.629 252 A CB -1.020 17.439 19.000 -0.903 0.000 0.834 252 A HN 0.362 nan 8.150 nan 0.000 0.447 253 L N -0.258 120.711 121.223 -0.424 0.000 2.043 253 L HA -0.245 4.094 4.340 -0.002 0.000 0.212 253 L C 2.042 178.704 176.870 -0.346 0.000 1.075 253 L CA 1.549 56.182 54.840 -0.345 0.000 0.752 253 L CB -0.633 41.218 42.059 -0.346 0.000 0.891 253 L HN 0.423 nan 8.230 nan 0.000 0.432 254 N N -0.542 117.908 118.700 -0.417 0.000 2.424 254 N HA -0.046 4.693 4.740 -0.002 0.000 0.178 254 N C 0.702 176.140 175.510 -0.120 0.000 1.060 254 N CA 0.572 53.370 53.050 -0.420 0.000 0.901 254 N CB -0.035 37.963 38.487 -0.814 0.000 0.979 254 N HN 0.390 nan 8.380 nan 0.000 0.451 255 N N 0.387 119.028 118.700 -0.098 0.000 2.321 255 N HA 0.066 4.805 4.740 -0.002 0.000 0.242 255 N C -0.520 175.020 175.510 0.051 0.000 1.141 255 N CA 0.158 53.229 53.050 0.036 0.000 0.864 255 N CB 0.836 39.401 38.487 0.130 0.000 1.100 255 N HN -0.065 nan 8.380 nan 0.000 0.510 256 T N 0.849 115.396 114.554 -0.011 0.000 2.795 256 T HA 0.122 4.471 4.350 -0.002 0.000 0.282 256 T C -0.444 174.303 174.700 0.079 0.000 0.980 256 T CA -0.310 61.798 62.100 0.013 0.000 1.012 256 T CB 1.002 69.821 68.868 -0.081 0.000 0.936 256 T HN 0.092 nan 8.240 nan 0.000 0.457 257 Y N 3.573 123.869 120.300 -0.007 0.000 2.526 257 Y HA 0.307 4.856 4.550 -0.002 0.000 0.330 257 Y C 0.642 176.530 175.900 -0.020 0.000 1.156 257 Y CA -0.545 57.553 58.100 -0.003 0.000 1.419 257 Y CB 0.456 38.914 38.460 -0.004 0.000 1.250 257 Y HN 0.526 nan 8.280 nan 0.000 0.540 258 S N 8.411 123.764 115.700 -0.578 0.000 2.465 258 S HA 0.326 4.795 4.470 -0.002 0.000 0.279 258 S C -1.759 172.321 174.600 -0.868 0.000 1.201 258 S CA -1.493 56.380 58.200 -0.544 0.000 1.053 258 S CB 0.930 63.967 63.200 -0.272 0.000 0.953 258 S HN 0.636 nan 8.310 nan 0.000 0.488 259 P HA -0.105 nan 4.420 nan 0.000 0.215 259 P C 1.628 178.772 177.300 -0.260 0.000 1.157 259 P CA 0.825 63.696 63.100 -0.381 0.000 0.868 259 P CB -0.073 31.511 31.700 -0.193 0.000 0.788 260 V N -1.186 118.609 119.914 -0.199 0.000 2.287 260 V HA -0.173 3.946 4.120 -0.002 0.000 0.248 260 V C 1.521 177.546 176.094 -0.114 0.000 1.053 260 V CA 1.561 63.785 62.300 -0.126 0.000 1.027 260 V CB -1.044 30.723 31.823 -0.094 0.000 0.646 260 V HN -0.019 nan 8.190 nan 0.000 0.447 261 L N -1.173 119.970 121.223 -0.133 0.000 2.358 261 L HA 0.541 4.880 4.340 -0.002 0.000 0.268 261 L C 1.382 178.138 176.870 -0.190 0.000 1.032 261 L CA 0.371 55.155 54.840 -0.094 0.000 0.805 261 L CB 0.630 42.700 42.059 0.018 0.000 1.253 261 L HN 0.007 nan 8.230 nan 0.000 0.452 262 K N 0.292 120.522 120.400 -0.283 0.000 2.555 262 K HA 0.058 4.377 4.320 -0.002 0.000 0.193 262 K C -0.168 176.290 176.600 -0.237 0.000 1.032 262 K CA 1.116 57.191 56.287 -0.353 0.000 1.004 262 K CB -0.859 31.224 32.500 -0.694 0.000 0.804 262 K HN 0.456 nan 8.250 nan 0.000 0.496 263 Y N 0.063 120.456 120.300 0.155 0.000 2.485 263 Y HA 0.374 4.923 4.550 -0.002 0.000 0.345 263 Y C 0.976 176.948 175.900 0.121 0.000 0.998 263 Y CA -1.556 56.642 58.100 0.165 0.000 1.059 263 Y CB 1.685 40.205 38.460 0.101 0.000 1.234 263 Y HN 0.088 nan 8.280 nan 0.000 0.461 264 T N -0.966 113.794 114.554 0.342 0.000 2.856 264 T HA 0.135 4.484 4.350 -0.002 0.000 0.306 264 T C -2.065 172.743 174.700 0.180 0.000 1.062 264 T CA -1.413 60.816 62.100 0.216 0.000 1.083 264 T CB 1.061 70.058 68.868 0.215 0.000 0.984 264 T HN 0.351 nan 8.240 nan 0.000 0.542 265 P HA -0.119 nan 4.420 nan 0.000 0.215 265 P C 1.352 178.788 177.300 0.227 0.000 1.153 265 P CA 1.430 64.602 63.100 0.121 0.000 0.853 265 P CB -0.201 31.512 31.700 0.022 0.000 0.788 266 H N 0.152 119.356 119.070 0.223 0.000 2.289 266 H HA -0.201 4.354 4.556 -0.002 0.000 0.294 266 H C 1.988 177.417 175.328 0.169 0.000 1.095 266 H CA 2.116 58.349 56.048 0.308 0.000 1.256 266 H CB -0.319 29.658 29.762 0.359 0.000 1.359 266 H HN 0.132 nan 8.280 nan 0.000 0.487 267 Q N -0.220 119.780 119.800 0.334 0.000 2.167 267 Q HA -0.099 4.240 4.340 -0.002 0.000 0.202 267 Q C 2.541 178.524 176.000 -0.029 0.000 0.970 267 Q CA 1.360 57.276 55.803 0.188 0.000 0.855 267 Q CB 0.084 28.934 28.738 0.187 0.000 0.911 267 Q HN 0.532 nan 8.270 nan 0.000 0.438 268 L N -0.117 121.081 121.223 -0.042 0.000 2.156 268 L HA -0.143 4.196 4.340 -0.002 0.000 0.208 268 L C 2.149 178.876 176.870 -0.239 0.000 1.095 268 L CA 0.284 55.051 54.840 -0.122 0.000 0.770 268 L CB -0.184 41.845 42.059 -0.051 0.000 0.914 268 L HN 0.243 nan 8.230 nan 0.000 0.439 269 L N -0.924 120.055 121.223 -0.406 0.000 2.095 269 L HA -0.061 4.278 4.340 -0.002 0.000 0.204 269 L C 1.756 178.222 176.870 -0.673 0.000 1.080 269 L CA 1.947 56.336 54.840 -0.751 0.000 0.759 269 L CB -0.268 40.963 42.059 -1.381 0.000 0.914 269 L HN 0.079 nan 8.230 nan 0.000 0.439 270 F N -1.438 118.384 119.950 -0.213 0.000 2.724 270 F HA 0.384 4.910 4.527 -0.002 0.000 0.306 270 F C 1.661 177.400 175.800 -0.101 0.000 1.100 270 F CA 0.209 58.102 58.000 -0.179 0.000 1.255 270 F CB 0.011 38.833 39.000 -0.297 0.000 1.072 270 F HN 0.084 nan 8.300 nan 0.000 0.589 271 G N 2.488 111.312 108.800 0.040 0.000 2.198 271 G HA2 -0.304 3.655 3.960 -0.002 0.000 0.260 271 G HA3 -0.304 3.655 3.960 -0.002 0.000 0.260 271 G C -0.079 174.853 174.900 0.054 0.000 1.025 271 G CA 0.640 45.741 45.100 0.001 0.000 0.769 271 G HN 0.522 nan 8.290 nan 0.000 0.507 272 I N -4.767 115.889 120.570 0.143 0.000 3.102 272 I HA 0.695 4.864 4.170 -0.002 0.000 0.310 272 I C -0.671 175.609 176.117 0.272 0.000 1.246 272 I CA -1.707 59.697 61.300 0.173 0.000 0.979 272 I CB 1.407 39.508 38.000 0.169 0.000 1.267 272 I HN -0.172 nan 8.210 nan 0.000 0.451 273 D N 2.151 122.657 120.400 0.177 0.000 2.368 273 D HA 0.274 4.913 4.640 -0.002 0.000 0.240 273 D C 0.009 176.341 176.300 0.054 0.000 1.169 273 D CA 0.183 54.258 54.000 0.124 0.000 0.906 273 D CB 1.236 42.074 40.800 0.064 0.000 1.187 273 D HN 0.663 nan 8.370 nan 0.000 0.435 274 S N 0.531 116.113 115.700 -0.197 0.000 2.672 274 S HA 0.195 4.664 4.470 -0.002 0.000 0.276 274 S C 0.706 175.209 174.600 -0.162 0.000 1.207 274 S CA -0.655 57.259 58.200 -0.477 0.000 1.002 274 S CB 0.711 63.448 63.200 -0.772 0.000 0.998 274 S HN 0.292 nan 8.310 nan 0.000 0.542 275 N N 0.924 119.559 118.700 -0.107 0.000 2.336 275 N HA 0.079 4.818 4.740 -0.002 0.000 0.189 275 N C -0.163 175.311 175.510 -0.059 0.000 1.113 275 N CA 0.467 53.484 53.050 -0.054 0.000 0.858 275 N CB 0.416 38.889 38.487 -0.024 0.000 0.970 275 N HN 0.785 nan 8.380 nan 0.000 0.471 276 T N -0.507 114.011 114.554 -0.059 0.000 3.241 276 T HA 0.376 4.725 4.350 -0.002 0.000 0.387 276 T C -3.093 171.595 174.700 -0.019 0.000 1.451 276 T CA -1.981 60.086 62.100 -0.055 0.000 1.363 276 T CB 1.798 70.691 68.868 0.042 0.000 1.074 276 T HN -0.151 nan 8.240 nan 0.000 0.598 277 P HA 0.368 nan 4.420 nan 0.000 0.287 277 P C -0.815 176.462 177.300 -0.039 0.000 1.281 277 P CA -0.697 62.398 63.100 -0.008 0.000 0.781 277 P CB 0.333 32.011 31.700 -0.036 0.000 0.903 278 F N 2.067 121.997 119.950 -0.034 0.000 2.573 278 F HA 0.280 4.806 4.527 -0.002 0.000 0.349 278 F C 1.731 177.519 175.800 -0.021 0.000 1.213 278 F CA -0.261 57.723 58.000 -0.027 0.000 1.300 278 F CB -0.077 38.906 39.000 -0.029 0.000 1.661 278 F HN 0.376 nan 8.300 nan 0.000 0.616 279 A N 0.809 123.646 122.820 0.027 0.000 2.070 279 A HA -0.142 4.177 4.320 -0.002 0.000 0.220 279 A C 1.170 178.764 177.584 0.016 0.000 1.159 279 A CA 0.811 52.850 52.037 0.004 0.000 0.656 279 A CB -0.388 18.588 19.000 -0.040 0.000 0.800 279 A HN 0.410 nan 8.150 nan 0.000 0.453 280 N N 2.115 120.830 118.700 0.026 0.000 2.605 280 N HA 0.160 4.899 4.740 -0.002 0.000 0.258 280 N C -0.706 174.858 175.510 0.090 0.000 1.156 280 N CA 0.184 53.260 53.050 0.043 0.000 1.008 280 N CB 0.194 38.696 38.487 0.026 0.000 1.354 280 N HN 0.529 nan 8.380 nan 0.000 0.509 281 Q N 0.550 120.390 119.800 0.068 0.000 2.286 281 Q HA 0.003 4.342 4.340 -0.002 0.000 0.290 281 Q C -0.344 175.683 176.000 0.046 0.000 1.049 281 Q CA 0.455 56.295 55.803 0.061 0.000 0.923 281 Q CB 0.679 29.446 28.738 0.049 0.000 1.183 281 Q HN 0.373 nan 8.270 nan 0.000 0.383 282 D N 0.241 120.665 120.400 0.039 0.000 2.326 282 D HA 0.110 4.749 4.640 -0.002 0.000 0.251 282 D C 0.964 177.271 176.300 0.011 0.000 1.023 282 D CA -0.226 53.791 54.000 0.028 0.000 0.966 282 D CB 1.376 42.196 40.800 0.033 0.000 1.156 282 D HN 0.566 nan 8.370 nan 0.000 0.494 283 T N 0.099 114.658 114.554 0.008 0.000 2.665 283 T HA -0.232 4.116 4.350 -0.002 0.000 0.268 283 T C 1.706 176.402 174.700 -0.006 0.000 1.035 283 T CA 1.395 63.495 62.100 0.001 0.000 1.151 283 T CB -0.246 68.623 68.868 0.001 0.000 0.862 283 T HN 0.405 nan 8.240 nan 0.000 0.438 284 L N 0.317 121.534 121.223 -0.010 0.000 5.272 284 L HA -0.166 4.173 4.340 -0.002 0.000 0.439 284 L C -0.412 176.446 176.870 -0.020 0.000 1.014 284 L CA 1.590 56.417 54.840 -0.021 0.000 1.156 284 L CB -1.560 40.482 42.059 -0.028 0.000 1.767 284 L HN 0.481 nan 8.230 nan 0.000 0.703 285 D N 0.292 120.684 120.400 -0.013 0.000 2.264 285 D HA 0.487 5.126 4.640 -0.002 0.000 0.249 285 D C 0.320 176.614 176.300 -0.010 0.000 1.070 285 D CA -0.460 53.533 54.000 -0.012 0.000 0.912 285 D CB 0.882 41.677 40.800 -0.009 0.000 1.193 285 D HN 0.149 nan 8.370 nan 0.000 0.427 286 L N 1.604 122.821 121.223 -0.010 0.000 2.410 286 L HA 0.128 4.467 4.340 -0.002 0.000 0.273 286 L C 1.500 178.367 176.870 -0.004 0.000 1.152 286 L CA -0.357 54.478 54.840 -0.007 0.000 0.855 286 L CB 0.224 42.278 42.059 -0.009 0.000 1.129 286 L HN 0.376 nan 8.230 nan 0.000 0.463 287 T N -0.620 113.932 114.554 -0.002 0.000 2.766 287 T HA 0.122 4.471 4.350 -0.002 0.000 0.295 287 T C 1.171 175.870 174.700 -0.001 0.000 1.024 287 T CA -0.480 61.619 62.100 -0.001 0.000 1.018 287 T CB 0.968 69.837 68.868 0.001 0.000 1.002 287 T HN 0.645 nan 8.240 nan 0.000 0.532 288 R N 0.202 120.702 120.500 -0.000 0.000 2.152 288 R HA -0.111 4.228 4.340 -0.002 0.000 0.232 288 R C 2.331 178.631 176.300 0.001 0.000 1.117 288 R CA 1.562 57.661 56.100 -0.000 0.000 0.981 288 R CB -0.204 30.096 30.300 -0.000 0.000 0.870 288 R HN 0.807 nan 8.270 nan 0.000 0.451 289 E N 0.097 120.298 120.200 0.001 0.000 2.051 289 E HA -0.217 4.132 4.350 -0.002 0.000 0.192 289 E C 1.754 178.356 176.600 0.003 0.000 0.991 289 E CA 1.510 57.912 56.400 0.003 0.000 0.799 289 E CB 0.032 29.734 29.700 0.004 0.000 0.748 289 E HN 0.480 nan 8.360 nan 0.000 0.449 290 E N 0.504 120.705 120.200 0.002 0.000 2.158 290 E HA -0.115 4.234 4.350 -0.002 0.000 0.191 290 E C 1.924 178.524 176.600 -0.000 0.000 0.982 290 E CA 0.505 56.907 56.400 0.002 0.000 0.823 290 E CB 0.096 29.796 29.700 0.001 0.000 0.766 290 E HN 0.256 nan 8.360 nan 0.000 0.468 291 E N 0.343 120.542 120.200 -0.001 0.000 2.051 291 E HA -0.197 4.151 4.350 -0.002 0.000 0.192 291 E C 2.448 179.047 176.600 -0.001 0.000 0.991 291 E CA 1.430 57.829 56.400 -0.002 0.000 0.799 291 E CB -0.225 29.473 29.700 -0.003 0.000 0.748 291 E HN 0.308 nan 8.360 nan 0.000 0.449 292 L N 0.233 121.456 121.223 0.000 0.000 2.217 292 L HA 0.013 4.351 4.340 -0.002 0.000 0.211 292 L C 2.450 179.321 176.870 0.002 0.000 1.107 292 L CA 2.064 56.904 54.840 0.001 0.000 0.783 292 L CB -1.051 41.009 42.059 0.001 0.000 0.919 292 L HN 0.025 nan 8.230 nan 0.000 0.442 293 S N -0.504 115.198 115.700 0.003 0.000 2.395 293 S HA -0.054 4.415 4.470 -0.002 0.000 0.225 293 S C 2.036 176.639 174.600 0.005 0.000 1.027 293 S CA 1.253 59.456 58.200 0.005 0.000 0.965 293 S CB -0.162 63.042 63.200 0.007 0.000 0.812 293 S HN 0.648 nan 8.310 nan 0.000 0.482 294 L N 2.110 123.334 121.223 0.002 0.000 2.093 294 L HA 0.123 4.462 4.340 -0.002 0.000 0.208 294 L C 1.684 178.554 176.870 -0.000 0.000 1.085 294 L CA 1.581 56.421 54.840 0.000 0.000 0.755 294 L CB -0.608 41.449 42.059 -0.004 0.000 0.904 294 L HN 0.271 nan 8.230 nan 0.000 0.435 295 L N -0.894 120.328 121.223 -0.000 0.000 2.465 295 L HA -0.085 4.254 4.340 -0.002 0.000 0.224 295 L C 2.312 179.183 176.870 0.001 0.000 1.145 295 L CA 0.538 55.377 54.840 -0.000 0.000 0.834 295 L CB -0.601 41.458 42.059 -0.001 0.000 0.944 295 L HN 0.376 nan 8.230 nan 0.000 0.451 296 Q N 0.902 120.703 119.800 0.003 0.000 2.163 296 Q HA -0.126 4.213 4.340 -0.002 0.000 0.198 296 Q C 1.911 177.915 176.000 0.006 0.000 0.954 296 Q CA 1.343 57.149 55.803 0.005 0.000 0.851 296 Q CB 0.166 28.907 28.738 0.006 0.000 0.928 296 Q HN 0.467 nan 8.270 nan 0.000 0.459 297 E N 0.328 120.532 120.200 0.007 0.000 2.047 297 E HA -0.126 4.223 4.350 -0.002 0.000 0.191 297 E C 2.055 178.659 176.600 0.007 0.000 0.987 297 E CA 1.340 57.746 56.400 0.009 0.000 0.799 297 E CB -0.449 29.257 29.700 0.011 0.000 0.752 297 E HN 0.640 nan 8.360 nan 0.000 0.449 298 I N -0.288 120.283 120.570 0.003 0.000 2.248 298 I HA -0.224 3.945 4.170 -0.002 0.000 0.248 298 I C 1.901 178.020 176.117 0.002 0.000 1.107 298 I CA 1.038 62.339 61.300 0.001 0.000 1.373 298 I CB -1.396 36.603 38.000 -0.002 0.000 1.055 298 I HN -0.095 nan 8.210 nan 0.000 0.418 299 R N 0.000 120.502 120.500 0.003 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 0.003 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