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 3oyd_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 53.998 54.000 -0.003 0.000 0.868 116 D CB 0.000 40.799 40.800 -0.001 0.000 0.688 117 R N 2.359 122.857 120.500 -0.003 0.000 2.539 117 R HA 0.723 5.061 4.340 -0.002 0.000 0.275 117 R C -1.987 174.313 176.300 0.000 0.000 1.077 117 R CA -1.152 54.947 56.100 -0.002 0.000 1.097 117 R CB -0.401 29.897 30.300 -0.004 0.000 1.018 117 R HN 0.082 nan 8.270 nan 0.000 0.483 118 P HA -0.070 nan 4.420 nan 0.000 0.269 118 P C -0.825 176.476 177.300 0.002 0.000 1.217 118 P CA -0.241 62.860 63.100 0.002 0.000 0.783 118 P CB 0.494 32.195 31.700 0.001 0.000 0.898 119 Q N 1.655 121.457 119.800 0.004 0.000 2.352 119 Q HA 0.165 4.503 4.340 -0.002 0.000 0.260 119 Q C -0.353 175.644 176.000 -0.006 0.000 0.976 119 Q CA 0.113 55.921 55.803 0.007 0.000 0.881 119 Q CB 0.541 29.289 28.738 0.017 0.000 1.235 119 Q HN 0.229 nan 8.270 nan 0.000 0.419 120 K N 2.979 123.372 120.400 -0.011 0.000 2.444 120 K HA 0.538 4.856 4.320 -0.002 0.000 0.252 120 K C -2.629 173.919 176.600 -0.087 0.000 0.993 120 K CA -2.247 54.012 56.287 -0.046 0.000 0.847 120 K CB 1.326 33.809 32.500 -0.028 0.000 1.340 120 K HN 0.404 nan 8.250 nan 0.000 0.446 121 P HA 0.162 nan 4.420 nan 0.000 0.269 121 P C -0.422 176.610 177.300 -0.447 0.000 1.209 121 P CA 0.186 63.003 63.100 -0.471 0.000 0.776 121 P CB 0.042 31.188 31.700 -0.924 0.000 0.876 122 F N -1.330 118.741 119.950 0.201 0.000 2.656 122 F HA -0.262 4.264 4.527 -0.002 0.000 0.381 122 F C 1.185 176.906 175.800 -0.131 0.000 0.603 122 F CA 0.333 58.324 58.000 -0.014 0.000 1.335 122 F CB -1.904 37.059 39.000 -0.062 0.000 1.836 122 F HN 0.265 nan 8.300 nan 0.000 0.290 123 D N 0.757 121.205 120.400 0.079 0.000 2.149 123 D HA 0.008 4.646 4.640 -0.002 0.000 0.201 123 D C 0.866 177.155 176.300 -0.017 0.000 0.972 123 D CA 1.679 55.692 54.000 0.022 0.000 0.835 123 D CB 0.149 40.968 40.800 0.031 0.000 0.966 123 D HN 0.415 nan 8.370 nan 0.000 0.476 124 K N -0.434 119.990 120.400 0.039 0.000 2.571 124 K HA 0.192 4.510 4.320 -0.002 0.000 0.252 124 K C -1.780 174.956 176.600 0.227 0.000 0.956 124 K CA -0.513 55.762 56.287 -0.021 0.000 0.822 124 K CB 1.034 33.480 32.500 -0.090 0.000 1.286 124 K HN -0.324 nan 8.250 nan 0.000 0.439 125 F N 3.559 123.458 119.950 -0.086 0.000 2.443 125 F HA 0.516 5.042 4.527 -0.002 0.000 0.335 125 F C -0.348 175.385 175.800 -0.113 0.000 1.104 125 F CA -1.165 56.860 58.000 0.042 0.000 1.013 125 F CB 1.013 40.067 39.000 0.090 0.000 1.136 125 F HN 0.335 nan 8.300 nan 0.000 0.470 126 F N 4.156 124.251 119.950 0.242 0.000 2.427 126 F HA 0.557 5.083 4.527 -0.002 0.000 0.346 126 F C 0.297 176.137 175.800 0.066 0.000 1.120 126 F CA -0.845 57.236 58.000 0.136 0.000 1.033 126 F CB 1.355 40.396 39.000 0.069 0.000 1.126 126 F HN 0.278 nan 8.300 nan 0.000 0.462 127 I N -0.044 120.587 120.570 0.101 0.000 2.603 127 I HA 0.882 5.050 4.170 -0.002 0.000 0.300 127 I C -1.505 174.532 176.117 -0.134 0.000 1.017 127 I CA -0.536 60.714 61.300 -0.083 0.000 1.098 127 I CB 2.316 40.155 38.000 -0.268 0.000 1.279 127 I HN 0.465 nan 8.210 nan 0.000 0.437 128 D N 2.333 122.691 120.400 -0.069 0.000 2.683 128 D HA 0.406 5.045 4.640 -0.002 0.000 0.246 128 D C -1.961 174.383 176.300 0.074 0.000 1.238 128 D CA -0.303 53.764 54.000 0.111 0.000 0.759 128 D CB 1.572 42.461 40.800 0.148 0.000 1.349 128 D HN 0.542 nan 8.370 nan 0.000 0.426 129 Y N 0.773 121.250 120.300 0.294 0.000 2.352 129 Y HA 0.638 5.187 4.550 -0.002 0.000 0.326 129 Y C 0.115 176.124 175.900 0.182 0.000 1.166 129 Y CA -0.517 57.724 58.100 0.234 0.000 1.182 129 Y CB 1.431 40.011 38.460 0.199 0.000 1.216 129 Y HN 0.220 nan 8.280 nan 0.000 0.474 130 I N 2.303 123.078 120.570 0.341 0.000 2.436 130 I HA 0.699 4.868 4.170 -0.002 0.000 0.289 130 I C 0.113 176.282 176.117 0.086 0.000 1.010 130 I CA -0.141 61.248 61.300 0.150 0.000 1.098 130 I CB 1.614 39.624 38.000 0.016 0.000 1.266 130 I HN 0.807 nan 8.210 nan 0.000 0.434 131 G N 6.241 115.005 108.800 -0.060 0.000 2.359 131 G HA2 0.063 4.022 3.960 -0.002 0.000 0.303 131 G HA3 0.063 4.022 3.960 -0.002 0.000 0.303 131 G C -3.231 171.444 174.900 -0.376 0.000 1.293 131 G CA -1.084 43.773 45.100 -0.405 0.000 0.964 131 G HN 0.353 nan 8.290 nan 0.000 0.531 132 P HA 0.548 nan 4.420 nan 0.000 0.269 132 P C -0.118 176.936 177.300 -0.410 0.000 1.209 132 P CA -0.135 62.509 63.100 -0.760 0.000 0.776 132 P CB 0.513 32.011 31.700 -0.336 0.000 0.876 133 L N 2.816 123.842 121.223 -0.327 0.000 2.286 133 L HA 0.560 4.899 4.340 -0.002 0.000 0.265 133 L C -2.275 174.623 176.870 0.047 0.000 1.012 133 L CA -2.683 52.051 54.840 -0.177 0.000 0.818 133 L CB 1.383 43.208 42.059 -0.391 0.000 1.337 133 L HN 0.169 nan 8.230 nan 0.000 0.438 134 P HA 0.132 nan 4.420 nan 0.000 0.269 134 P C -2.534 174.974 177.300 0.348 0.000 1.209 134 P CA -0.894 62.322 63.100 0.193 0.000 0.776 134 P CB -0.187 31.621 31.700 0.181 0.000 0.876 135 P HA 0.044 nan 4.420 nan 0.000 0.265 135 P C -0.393 176.960 177.300 0.089 0.000 1.193 135 P CA 0.569 63.768 63.100 0.165 0.000 0.765 135 P CB 0.419 32.158 31.700 0.066 0.000 0.823 136 S N 2.733 118.393 115.700 -0.066 0.000 2.776 136 S HA 0.134 4.603 4.470 -0.002 0.000 0.284 136 S C -0.305 174.131 174.600 -0.273 0.000 1.160 136 S CA -0.431 57.552 58.200 -0.361 0.000 1.051 136 S CB 0.031 62.541 63.200 -1.150 0.000 1.037 136 S HN 0.474 nan 8.310 nan 0.000 0.485 137 Q N 2.664 122.323 119.800 -0.235 0.000 2.435 137 Q HA -0.251 4.087 4.340 -0.002 0.000 0.286 137 Q C 0.990 176.843 176.000 -0.246 0.000 1.229 137 Q CA 1.283 56.931 55.803 -0.259 0.000 0.884 137 Q CB -2.217 26.212 28.738 -0.516 0.000 1.245 137 Q HN 1.796 nan 8.270 nan 0.000 0.488 138 G N -1.754 106.923 108.800 -0.204 0.000 2.176 138 G HA2 -0.349 3.610 3.960 -0.002 0.000 0.253 138 G HA3 -0.349 3.610 3.960 -0.002 0.000 0.253 138 G C -0.159 174.551 174.900 -0.317 0.000 0.979 138 G CA 0.417 45.357 45.100 -0.267 0.000 0.641 138 G HN 0.376 nan 8.290 nan 0.000 0.530 139 Y N -0.869 119.421 120.300 -0.017 0.000 2.335 139 Y HA 0.709 5.259 4.550 -0.001 0.000 0.323 139 Y C 1.491 177.607 175.900 0.360 0.000 1.224 139 Y CA -0.452 57.744 58.100 0.160 0.000 1.241 139 Y CB 1.272 39.826 38.460 0.157 0.000 1.235 139 Y HN -0.026 nan 8.280 nan 0.000 0.492 140 L N 0.456 122.071 121.223 0.653 0.000 3.017 140 L HA 0.274 4.613 4.340 -0.002 0.000 0.265 140 L C -0.940 176.061 176.870 0.219 0.000 1.128 140 L CA -0.005 55.108 54.840 0.456 0.000 0.984 140 L CB 0.601 42.842 42.059 0.303 0.000 1.464 140 L HN 0.579 nan 8.230 nan 0.000 0.556 141 Y N -1.116 119.419 120.300 0.391 0.000 2.665 141 Y HA 0.616 5.164 4.550 -0.003 0.000 0.336 141 Y C -0.383 175.701 175.900 0.307 0.000 1.085 141 Y CA -1.094 57.161 58.100 0.259 0.000 1.096 141 Y CB 2.270 40.877 38.460 0.244 0.000 1.301 141 Y HN -0.491 nan 8.280 nan 0.000 0.493 142 V N 2.540 122.689 119.914 0.392 0.000 2.525 142 V HA 0.273 4.392 4.120 -0.002 0.000 0.299 142 V C -1.051 175.192 176.094 0.249 0.000 1.034 142 V CA -0.711 61.752 62.300 0.271 0.000 0.863 142 V CB 1.722 33.577 31.823 0.053 0.000 0.999 142 V HN 0.492 nan 8.190 nan 0.000 0.423 143 L N 6.913 128.241 121.223 0.175 0.000 2.319 143 L HA 0.553 4.891 4.340 -0.002 0.000 0.280 143 L C -0.329 176.549 176.870 0.014 0.000 1.099 143 L CA 0.564 55.321 54.840 -0.139 0.000 0.828 143 L CB 1.259 43.230 42.059 -0.147 0.000 1.150 143 L HN 0.455 nan 8.230 nan 0.000 0.442 144 V N 6.102 125.996 119.914 -0.034 0.000 2.417 144 V HA 0.540 4.659 4.120 -0.002 0.000 0.291 144 V C -0.446 175.684 176.094 0.060 0.000 1.024 144 V CA -0.619 61.694 62.300 0.022 0.000 0.861 144 V CB 1.745 33.572 31.823 0.007 0.000 0.985 144 V HN 0.542 nan 8.190 nan 0.000 0.436 145 V N 5.408 125.399 119.914 0.129 0.000 2.531 145 V HA 0.584 4.703 4.120 -0.002 0.000 0.301 145 V C -0.475 175.731 176.094 0.187 0.000 1.034 145 V CA -0.620 61.783 62.300 0.171 0.000 0.865 145 V CB 2.041 33.989 31.823 0.208 0.000 0.995 145 V HN 0.568 nan 8.190 nan 0.000 0.424 146 V N 3.027 123.045 119.914 0.174 0.000 2.531 146 V HA 0.368 4.486 4.120 -0.002 0.000 0.301 146 V C -0.510 175.731 176.094 0.244 0.000 1.034 146 V CA -0.605 61.784 62.300 0.149 0.000 0.865 146 V CB 2.072 33.944 31.823 0.081 0.000 0.995 146 V HN 1.000 nan 8.190 nan 0.000 0.424 147 D N 3.582 124.108 120.400 0.210 0.000 2.390 147 D HA 0.345 4.983 4.640 -0.002 0.000 0.249 147 D C 1.283 177.758 176.300 0.293 0.000 1.144 147 D CA 0.816 55.015 54.000 0.332 0.000 0.880 147 D CB 1.904 42.894 40.800 0.317 0.000 1.182 147 D HN 0.565 nan 8.370 nan 0.000 0.451 148 G N 3.648 112.693 108.800 0.408 0.000 2.404 148 G HA2 -0.254 3.705 3.960 -0.002 0.000 0.215 148 G HA3 -0.254 3.705 3.960 -0.002 0.000 0.215 148 G C 1.322 176.317 174.900 0.158 0.000 1.174 148 G CA 0.382 45.699 45.100 0.363 0.000 0.780 148 G HN 0.535 nan 8.290 nan 0.000 0.537 149 M N 1.746 121.420 119.600 0.123 0.000 2.067 149 M HA -0.084 4.395 4.480 -0.002 0.000 0.260 149 M C 2.666 178.970 176.300 0.006 0.000 1.069 149 M CA 2.439 57.763 55.300 0.041 0.000 1.117 149 M CB -0.930 31.671 32.600 0.002 0.000 1.334 149 M HN 0.394 nan 8.290 nan 0.000 0.407 150 T N -3.404 111.147 114.554 -0.004 0.000 3.051 150 T HA 0.262 4.611 4.350 -0.002 0.000 0.255 150 T C 1.450 176.141 174.700 -0.015 0.000 1.085 150 T CA 1.030 63.113 62.100 -0.029 0.000 1.109 150 T CB -0.215 68.607 68.868 -0.078 0.000 0.921 150 T HN 0.653 nan 8.240 nan 0.000 0.488 151 G N 0.946 109.745 108.800 -0.002 0.000 2.148 151 G HA2 -0.247 3.712 3.960 -0.002 0.000 0.254 151 G HA3 -0.247 3.712 3.960 -0.002 0.000 0.254 151 G C -0.097 174.744 174.900 -0.098 0.000 0.981 151 G CA -0.017 45.053 45.100 -0.050 0.000 0.670 151 G HN 0.630 nan 8.290 nan 0.000 0.528 152 F N 2.106 121.899 119.950 -0.263 0.000 2.529 152 F HA 0.486 5.012 4.527 -0.002 0.000 0.365 152 F C 0.885 176.355 175.800 -0.551 0.000 1.102 152 F CA 1.135 58.846 58.000 -0.482 0.000 1.271 152 F CB 0.915 39.494 39.000 -0.701 0.000 1.120 152 F HN 0.018 nan 8.300 nan 0.000 0.579 153 T N 5.830 119.900 114.554 -0.806 0.000 2.792 153 T HA 0.253 4.602 4.350 -0.002 0.000 0.280 153 T C -1.030 173.337 174.700 -0.555 0.000 0.990 153 T CA -0.421 61.386 62.100 -0.489 0.000 0.960 153 T CB 0.656 69.291 68.868 -0.389 0.000 0.939 153 T HN 0.415 nan 8.240 nan 0.000 0.439 154 W N 3.880 125.120 121.300 -0.101 0.000 2.529 154 W HA 0.569 5.227 4.660 -0.003 0.000 0.321 154 W C -0.949 175.386 176.519 -0.307 0.000 1.047 154 W CA -0.917 56.323 57.345 -0.176 0.000 1.216 154 W CB 1.237 30.678 29.460 -0.031 0.000 1.357 154 W HN 0.343 nan 8.180 nan 0.000 0.489 155 L N 3.776 124.828 121.223 -0.285 0.000 2.341 155 L HA 0.486 4.825 4.340 -0.002 0.000 0.278 155 L C -1.251 175.297 176.870 -0.536 0.000 1.005 155 L CA -1.054 53.619 54.840 -0.278 0.000 0.818 155 L CB 1.225 43.188 42.059 -0.161 0.000 1.259 155 L HN 0.245 nan 8.230 nan 0.000 0.418 156 Y N 2.988 123.343 120.300 0.092 0.000 2.338 156 Y HA 0.379 4.928 4.550 -0.003 0.000 0.333 156 Y C -2.264 173.720 175.900 0.140 0.000 0.968 156 Y CA -2.680 55.474 58.100 0.090 0.000 1.123 156 Y CB 1.726 40.242 38.460 0.092 0.000 1.165 156 Y HN 0.359 nan 8.280 nan 0.000 0.452 157 P HA 0.132 nan 4.420 nan 0.000 0.276 157 P C -0.266 177.260 177.300 0.377 0.000 1.235 157 P CA 0.027 63.287 63.100 0.267 0.000 0.772 157 P CB 1.439 33.060 31.700 -0.132 0.000 0.871 158 T N -0.403 114.519 114.554 0.613 0.000 2.887 158 T HA 0.414 4.763 4.350 -0.002 0.000 0.292 158 T C 0.707 175.771 174.700 0.606 0.000 1.087 158 T CA -0.804 61.659 62.100 0.604 0.000 1.009 158 T CB 1.889 71.024 68.868 0.445 0.000 1.203 158 T HN 0.208 nan 8.240 nan 0.000 0.518 159 K N -0.087 120.517 120.400 0.341 0.000 2.361 159 K HA 0.562 4.881 4.320 -0.002 0.000 0.194 159 K C 0.435 177.109 176.600 0.125 0.000 1.032 159 K CA 0.032 56.440 56.287 0.202 0.000 1.048 159 K CB 0.761 33.277 32.500 0.028 0.000 0.842 159 K HN 0.776 nan 8.250 nan 0.000 0.526 160 A N 1.619 124.398 122.820 -0.068 0.000 2.605 160 A HA 0.365 4.683 4.320 -0.002 0.000 0.294 160 A C -2.839 174.245 177.584 -0.834 0.000 1.062 160 A CA -1.079 50.702 52.037 -0.427 0.000 0.682 160 A CB 1.206 20.059 19.000 -0.246 0.000 1.278 160 A HN -0.170 nan 8.150 nan 0.000 0.410 161 P HA 0.200 nan 4.420 nan 0.000 0.212 161 P C -0.099 176.690 177.300 -0.852 0.000 1.816 161 P CA 0.192 62.379 63.100 -1.522 0.000 0.944 161 P CB -0.347 30.518 31.700 -1.392 0.000 1.896 162 S N -1.448 113.929 115.700 -0.539 0.000 2.690 162 S HA 0.353 4.822 4.470 -0.002 0.000 0.291 162 S C 1.361 175.824 174.600 -0.229 0.000 1.138 162 S CA -0.379 57.628 58.200 -0.321 0.000 1.013 162 S CB 0.480 63.554 63.200 -0.211 0.000 1.053 162 S HN 0.023 nan 8.310 nan 0.000 0.539 163 T N 1.743 116.192 114.554 -0.175 0.000 2.720 163 T HA -0.169 4.180 4.350 -0.002 0.000 0.268 163 T C 2.141 176.810 174.700 -0.052 0.000 1.037 163 T CA 2.007 64.047 62.100 -0.100 0.000 1.144 163 T CB -0.673 68.187 68.868 -0.015 0.000 0.864 163 T HN 0.763 nan 8.240 nan 0.000 0.444 164 S N 1.457 117.128 115.700 -0.049 0.000 2.353 164 S HA -0.111 4.358 4.470 -0.002 0.000 0.222 164 S C 2.391 176.979 174.600 -0.019 0.000 1.035 164 S CA 1.480 59.664 58.200 -0.025 0.000 1.025 164 S CB -0.582 62.604 63.200 -0.023 0.000 0.902 164 S HN 0.514 nan 8.310 nan 0.000 0.440 165 A N 0.314 123.124 122.820 -0.016 0.000 2.015 165 A HA 0.028 4.347 4.320 -0.002 0.000 0.219 165 A C 2.347 179.974 177.584 0.072 0.000 1.163 165 A CA 1.962 54.026 52.037 0.045 0.000 0.646 165 A CB -1.318 17.716 19.000 0.056 0.000 0.806 165 A HN 0.632 nan 8.150 nan 0.000 0.448 166 T N -0.638 113.946 114.554 0.051 0.000 2.812 166 T HA -0.074 4.275 4.350 -0.002 0.000 0.264 166 T C 1.869 176.480 174.700 -0.149 0.000 1.042 166 T CA 1.419 63.531 62.100 0.020 0.000 1.140 166 T CB -0.299 68.558 68.868 -0.018 0.000 0.870 166 T HN 0.137 nan 8.240 nan 0.000 0.445 167 V N 1.673 121.472 119.914 -0.191 0.000 2.358 167 V HA -0.154 3.965 4.120 -0.002 0.000 0.246 167 V C 2.535 178.502 176.094 -0.212 0.000 1.047 167 V CA 1.659 63.717 62.300 -0.403 0.000 1.035 167 V CB -0.481 31.172 31.823 -0.283 0.000 0.658 167 V HN 0.439 nan 8.190 nan 0.000 0.452 168 K N -0.188 120.161 120.400 -0.084 0.000 2.057 168 K HA -0.167 4.151 4.320 -0.002 0.000 0.207 168 K C 2.309 178.867 176.600 -0.071 0.000 1.049 168 K CA 1.910 58.181 56.287 -0.026 0.000 0.931 168 K CB -0.176 32.338 32.500 0.023 0.000 0.714 168 K HN 0.429 nan 8.250 nan 0.000 0.440 169 S N 1.150 116.780 115.700 -0.117 0.000 2.357 169 S HA -0.019 4.450 4.470 -0.002 0.000 0.221 169 S C 1.802 176.125 174.600 -0.462 0.000 1.031 169 S CA 0.923 58.944 58.200 -0.298 0.000 0.982 169 S CB -0.138 62.947 63.200 -0.191 0.000 0.853 169 S HN 0.271 nan 8.310 nan 0.000 0.458 170 L N 1.734 122.784 121.223 -0.289 0.000 2.275 170 L HA -0.072 4.267 4.340 -0.002 0.000 0.215 170 L C 1.993 178.883 176.870 0.032 0.000 1.119 170 L CA 0.585 55.322 54.840 -0.173 0.000 0.790 170 L CB -0.607 41.331 42.059 -0.201 0.000 0.919 170 L HN 0.255 nan 8.230 nan 0.000 0.443 171 N N -0.166 118.561 118.700 0.044 0.000 2.166 171 N HA -0.133 4.606 4.740 -0.002 0.000 0.186 171 N C 1.890 177.417 175.510 0.029 0.000 1.019 171 N CA 1.081 54.218 53.050 0.146 0.000 0.856 171 N CB -0.271 38.301 38.487 0.142 0.000 0.993 171 N HN 0.090 nan 8.380 nan 0.000 0.426 172 V N 1.130 120.996 119.914 -0.081 0.000 2.261 172 V HA -0.183 3.935 4.120 -0.002 0.000 0.246 172 V C 2.333 178.386 176.094 -0.068 0.000 1.047 172 V CA 1.197 63.451 62.300 -0.078 0.000 1.015 172 V CB -0.598 31.153 31.823 -0.121 0.000 0.642 172 V HN 0.213 nan 8.190 nan 0.000 0.446 173 L N 1.101 122.221 121.223 -0.173 0.000 2.093 173 L HA -0.110 4.229 4.340 -0.002 0.000 0.208 173 L C 2.466 179.287 176.870 -0.081 0.000 1.085 173 L CA 2.654 57.413 54.840 -0.134 0.000 0.755 173 L CB -0.964 40.978 42.059 -0.196 0.000 0.904 173 L HN 0.589 nan 8.230 nan 0.000 0.435 174 T N -3.768 110.783 114.554 -0.004 0.000 3.148 174 T HA -0.001 4.348 4.350 -0.002 0.000 0.253 174 T C 1.596 176.269 174.700 -0.045 0.000 1.134 174 T CA 0.634 62.730 62.100 -0.007 0.000 1.051 174 T CB -0.680 68.229 68.868 0.068 0.000 0.959 174 T HN 0.485 nan 8.240 nan 0.000 0.525 175 S N -0.155 115.531 115.700 -0.024 0.000 2.575 175 S HA 0.316 4.785 4.470 -0.002 0.000 0.215 175 S C 1.445 176.029 174.600 -0.028 0.000 0.966 175 S CA -0.421 57.764 58.200 -0.025 0.000 0.911 175 S CB -0.548 62.653 63.200 0.003 0.000 0.780 175 S HN 0.565 nan 8.310 nan 0.000 0.514 176 I N 0.733 121.278 120.570 -0.040 0.000 3.300 176 I HA 0.486 4.654 4.170 -0.002 0.000 0.279 176 I C 0.877 176.926 176.117 -0.112 0.000 1.172 176 I CA 0.398 61.680 61.300 -0.031 0.000 1.431 176 I CB 0.661 38.682 38.000 0.034 0.000 1.240 176 I HN 0.417 nan 8.210 nan 0.000 0.453 177 A N 0.997 123.710 122.820 -0.179 0.000 2.577 177 A HA 0.694 5.013 4.320 -0.002 0.000 0.297 177 A C -1.272 176.123 177.584 -0.315 0.000 1.060 177 A CA -0.374 51.439 52.037 -0.372 0.000 0.697 177 A CB 1.073 19.760 19.000 -0.521 0.000 1.281 177 A HN 0.073 nan 8.150 nan 0.000 0.402 178 I N 3.327 123.646 120.570 -0.418 0.000 2.378 178 I HA 0.420 4.589 4.170 -0.002 0.000 0.291 178 I C -2.127 173.708 176.117 -0.470 0.000 0.992 178 I CA -2.039 59.044 61.300 -0.362 0.000 1.154 178 I CB 2.215 40.038 38.000 -0.295 0.000 1.315 178 I HN 0.471 nan 8.210 nan 0.000 0.448 179 P HA 0.242 nan 4.420 nan 0.000 0.278 179 P C -0.217 176.862 177.300 -0.369 0.000 1.238 179 P CA -0.496 62.155 63.100 -0.748 0.000 0.794 179 P CB 1.532 32.503 31.700 -1.216 0.000 0.955 180 K N 0.342 120.598 120.400 -0.239 0.000 2.097 180 K HA 0.068 4.387 4.320 -0.002 0.000 0.205 180 K C 0.400 176.932 176.600 -0.114 0.000 1.050 180 K CA 1.022 57.220 56.287 -0.147 0.000 0.938 180 K CB 0.015 32.459 32.500 -0.093 0.000 0.718 180 K HN 0.264 nan 8.250 nan 0.000 0.442 181 V N 1.686 121.522 119.914 -0.129 0.000 2.638 181 V HA 0.325 4.444 4.120 -0.002 0.000 0.306 181 V C -0.711 175.298 176.094 -0.141 0.000 1.052 181 V CA -0.778 61.476 62.300 -0.077 0.000 0.885 181 V CB 2.065 33.872 31.823 -0.026 0.000 0.999 181 V HN 0.072 nan 8.190 nan 0.000 0.424 182 I N 3.606 124.095 120.570 -0.135 0.000 2.377 182 I HA 0.434 4.602 4.170 -0.002 0.000 0.293 182 I C -0.453 175.528 176.117 -0.227 0.000 0.987 182 I CA -0.482 60.748 61.300 -0.116 0.000 1.185 182 I CB 1.407 39.408 38.000 0.002 0.000 1.341 182 I HN 0.728 nan 8.210 nan 0.000 0.455 183 H N 5.361 124.198 119.070 -0.388 0.000 2.459 183 H HA 0.642 5.196 4.556 -0.002 0.000 0.332 183 H C -0.635 174.540 175.328 -0.255 0.000 1.094 183 H CA -0.271 55.540 56.048 -0.394 0.000 1.224 183 H CB 1.183 30.574 29.762 -0.618 0.000 1.449 183 H HN 0.654 nan 8.280 nan 0.000 0.484 184 S N 2.701 118.076 115.700 -0.542 0.000 2.638 184 S HA 0.301 4.770 4.470 -0.002 0.000 0.274 184 S C -0.864 173.697 174.600 -0.066 0.000 1.157 184 S CA -0.976 57.086 58.200 -0.230 0.000 0.826 184 S CB 1.459 64.373 63.200 -0.478 0.000 1.139 184 S HN 0.767 nan 8.310 nan 0.000 0.474 185 D N 0.080 120.593 120.400 0.188 0.000 2.380 185 D HA 0.127 4.766 4.640 -0.002 0.000 0.254 185 D C 0.151 176.660 176.300 0.348 0.000 1.288 185 D CA -0.364 53.782 54.000 0.242 0.000 1.008 185 D CB -0.027 40.899 40.800 0.210 0.000 1.099 185 D HN 0.605 nan 8.370 nan 0.000 0.537 186 Q N -0.470 119.435 119.800 0.176 0.000 2.297 186 Q HA 0.256 4.595 4.340 -0.002 0.000 0.265 186 Q C 0.560 176.569 176.000 0.013 0.000 0.904 186 Q CA -0.329 55.511 55.803 0.061 0.000 0.969 186 Q CB 0.233 28.911 28.738 -0.100 0.000 1.115 186 Q HN 0.556 nan 8.270 nan 0.000 0.433 187 G N 0.470 109.333 108.800 0.105 0.000 2.464 187 G HA2 0.068 4.026 3.960 -0.002 0.000 0.231 187 G HA3 0.068 4.026 3.960 -0.002 0.000 0.231 187 G C 1.007 175.766 174.900 -0.235 0.000 1.267 187 G CA 0.330 45.358 45.100 -0.120 0.000 0.863 187 G HN 0.381 nan 8.290 nan 0.000 0.559 188 A N 2.535 125.192 122.820 -0.273 0.000 1.877 188 A HA 0.104 4.422 4.320 -0.002 0.000 0.216 188 A C 2.858 180.271 177.584 -0.286 0.000 1.186 188 A CA 2.607 54.506 52.037 -0.231 0.000 0.620 188 A CB -0.917 17.960 19.000 -0.205 0.000 0.822 188 A HN 1.600 nan 8.150 nan 0.000 0.443 189 A N -1.150 121.381 122.820 -0.482 0.000 1.986 189 A HA -0.068 4.251 4.320 -0.002 0.000 0.220 189 A C 1.729 179.033 177.584 -0.468 0.000 1.171 189 A CA 1.843 53.562 52.037 -0.530 0.000 0.640 189 A CB -0.728 17.851 19.000 -0.702 0.000 0.811 189 A HN 0.540 nan 8.150 nan 0.000 0.451 190 F N -0.316 119.535 119.950 -0.164 0.000 2.714 190 F HA 0.092 4.618 4.527 -0.002 0.000 0.294 190 F C 2.310 178.251 175.800 0.236 0.000 1.120 190 F CA 1.088 59.013 58.000 -0.126 0.000 1.398 190 F CB -0.797 38.215 39.000 0.019 0.000 1.120 190 F HN 0.251 nan 8.300 nan 0.000 0.589 191 T N -2.919 111.731 114.554 0.159 0.000 3.040 191 T HA 0.105 4.454 4.350 -0.002 0.000 0.250 191 T C 0.938 175.663 174.700 0.042 0.000 1.058 191 T CA 0.183 62.277 62.100 -0.010 0.000 0.988 191 T CB -0.721 67.990 68.868 -0.261 0.000 0.993 191 T HN 0.126 nan 8.240 nan 0.000 0.519 192 S N 2.172 117.920 115.700 0.081 0.000 2.563 192 S HA 0.121 4.589 4.470 -0.002 0.000 0.284 192 S C 1.595 176.280 174.600 0.142 0.000 1.331 192 S CA -0.035 58.213 58.200 0.079 0.000 1.047 192 S CB 1.003 64.241 63.200 0.062 0.000 0.859 192 S HN 0.503 nan 8.310 nan 0.000 0.514 193 S N 1.951 117.706 115.700 0.092 0.000 2.453 193 S HA -0.101 4.367 4.470 -0.002 0.000 0.231 193 S C 1.618 176.291 174.600 0.122 0.000 1.005 193 S CA 0.989 59.248 58.200 0.097 0.000 0.949 193 S CB -1.321 61.912 63.200 0.056 0.000 0.774 193 S HN 0.825 nan 8.310 nan 0.000 0.510 194 T N 1.807 116.440 114.554 0.131 0.000 2.674 194 T HA -0.032 4.317 4.350 -0.002 0.000 0.265 194 T C 1.279 176.124 174.700 0.241 0.000 1.039 194 T CA 1.446 63.638 62.100 0.153 0.000 1.150 194 T CB -0.656 68.287 68.868 0.126 0.000 0.864 194 T HN 0.436 nan 8.240 nan 0.000 0.427 195 F N 2.167 122.189 119.950 0.121 0.000 2.171 195 F HA 0.039 4.564 4.527 -0.002 0.000 0.300 195 F C 2.463 178.417 175.800 0.256 0.000 1.090 195 F CA 0.625 58.733 58.000 0.179 0.000 1.293 195 F CB -0.700 38.398 39.000 0.163 0.000 1.013 195 F HN 0.146 nan 8.300 nan 0.000 0.486 196 A N -0.195 122.759 122.820 0.224 0.000 1.902 196 A HA -0.200 4.118 4.320 -0.002 0.000 0.217 196 A C 2.135 179.740 177.584 0.035 0.000 1.181 196 A CA 1.825 53.926 52.037 0.106 0.000 0.623 196 A CB -0.861 18.219 19.000 0.134 0.000 0.818 196 A HN 0.492 nan 8.150 nan 0.000 0.443 197 E N -1.502 118.742 120.200 0.073 0.000 2.023 197 E HA -0.266 4.083 4.350 -0.002 0.000 0.196 197 E C 1.692 178.305 176.600 0.021 0.000 1.003 197 E CA 1.504 57.931 56.400 0.044 0.000 0.809 197 E CB -0.312 29.429 29.700 0.068 0.000 0.755 197 E HN 0.796 nan 8.360 nan 0.000 0.449 198 W N 1.244 122.469 121.300 -0.124 0.000 2.290 198 W HA -0.354 4.305 4.660 -0.002 0.000 0.323 198 W C 2.346 178.711 176.519 -0.256 0.000 1.260 198 W CA 2.770 60.009 57.345 -0.177 0.000 1.266 198 W CB -0.485 28.858 29.460 -0.196 0.000 1.149 198 W HN 0.095 nan 8.180 nan 0.000 0.482 199 A N -0.108 122.603 122.820 -0.182 0.000 1.898 199 A HA -0.191 4.128 4.320 -0.002 0.000 0.216 199 A C 2.048 179.432 177.584 -0.334 0.000 1.181 199 A CA 1.872 53.685 52.037 -0.373 0.000 0.620 199 A CB -0.971 17.871 19.000 -0.263 0.000 0.819 199 A HN 0.389 nan 8.150 nan 0.000 0.442 200 K N -0.189 120.088 120.400 -0.205 0.000 2.032 200 K HA -0.231 4.088 4.320 -0.002 0.000 0.209 200 K C 1.940 178.421 176.600 -0.198 0.000 1.048 200 K CA 1.865 58.058 56.287 -0.157 0.000 0.927 200 K CB -0.226 32.221 32.500 -0.087 0.000 0.712 200 K HN 0.602 nan 8.250 nan 0.000 0.441 201 E N -0.112 119.950 120.200 -0.231 0.000 2.114 201 E HA -0.214 4.134 4.350 -0.002 0.000 0.199 201 E C 1.721 178.136 176.600 -0.308 0.000 1.008 201 E CA 1.514 57.767 56.400 -0.245 0.000 0.810 201 E CB 0.053 29.592 29.700 -0.268 0.000 0.739 201 E HN 0.229 nan 8.360 nan 0.000 0.456 202 R N -1.046 119.185 120.500 -0.449 0.000 2.334 202 R HA 0.117 4.456 4.340 -0.002 0.000 0.220 202 R C 0.877 176.981 176.300 -0.326 0.000 0.917 202 R CA 0.442 56.272 56.100 -0.450 0.000 1.073 202 R CB 0.686 30.565 30.300 -0.702 0.000 1.056 202 R HN 0.231 nan 8.270 nan 0.000 0.506 203 G N 1.614 110.261 108.800 -0.255 0.000 2.203 203 G HA2 -0.290 3.669 3.960 -0.002 0.000 0.263 203 G HA3 -0.290 3.669 3.960 -0.002 0.000 0.263 203 G C 0.129 174.923 174.900 -0.176 0.000 1.012 203 G CA 0.070 45.061 45.100 -0.182 0.000 0.749 203 G HN 0.294 nan 8.290 nan 0.000 0.512 204 I N 0.665 121.099 120.570 -0.227 0.000 2.325 204 I HA 0.256 4.424 4.170 -0.002 0.000 0.291 204 I C 0.807 176.851 176.117 -0.121 0.000 1.019 204 I CA -1.007 60.178 61.300 -0.192 0.000 1.302 204 I CB 0.841 38.690 38.000 -0.253 0.000 1.401 204 I HN 0.270 nan 8.210 nan 0.000 0.485 205 H N 7.072 126.053 119.070 -0.148 0.000 2.767 205 H HA 0.364 4.919 4.556 -0.002 0.000 0.316 205 H C -0.828 174.413 175.328 -0.145 0.000 1.059 205 H CA -0.095 55.880 56.048 -0.121 0.000 1.461 205 H CB 0.658 30.360 29.762 -0.100 0.000 1.475 205 H HN 0.453 nan 8.280 nan 0.000 0.531 206 L N 4.788 125.578 121.223 -0.722 0.000 2.350 206 L HA 0.325 4.664 4.340 -0.002 0.000 0.275 206 L C 0.145 176.456 176.870 -0.931 0.000 1.099 206 L CA -0.267 54.169 54.840 -0.673 0.000 0.808 206 L CB 1.145 42.960 42.059 -0.407 0.000 1.149 206 L HN 0.739 nan 8.230 nan 0.000 0.442 207 E N 2.745 122.430 120.200 -0.858 0.000 2.274 207 E HA 0.404 4.752 4.350 -0.002 0.000 0.269 207 E C -1.854 174.226 176.600 -0.867 0.000 0.891 207 E CA -0.565 55.480 56.400 -0.591 0.000 0.784 207 E CB 1.463 31.079 29.700 -0.141 0.000 1.225 207 E HN 0.278 nan 8.360 nan 0.000 0.412 208 F N 1.883 121.729 119.950 -0.172 0.000 2.469 208 F HA 0.312 4.838 4.527 -0.002 0.000 0.332 208 F C 0.751 176.477 175.800 -0.124 0.000 1.103 208 F CA -0.748 57.134 58.000 -0.197 0.000 0.979 208 F CB 1.928 40.889 39.000 -0.064 0.000 1.137 208 F HN 0.320 nan 8.300 nan 0.000 0.463 209 S N 0.133 115.855 115.700 0.037 0.000 2.580 209 S HA 0.352 4.821 4.470 -0.002 0.000 0.274 209 S C 0.178 174.892 174.600 0.191 0.000 1.329 209 S CA -0.761 57.561 58.200 0.202 0.000 1.036 209 S CB 0.790 64.170 63.200 0.300 0.000 0.919 209 S HN 0.777 nan 8.310 nan 0.000 0.515 210 T N -0.068 114.605 114.554 0.198 0.000 2.932 210 T HA 0.342 4.691 4.350 -0.002 0.000 0.312 210 T C -2.707 172.073 174.700 0.133 0.000 1.071 210 T CA -1.366 60.839 62.100 0.175 0.000 1.128 210 T CB -0.503 68.493 68.868 0.214 0.000 0.984 210 T HN 0.480 nan 8.240 nan 0.000 0.549 211 P HA 0.077 nan 4.420 nan 0.000 0.265 211 P C -0.065 177.153 177.300 -0.137 0.000 1.187 211 P CA 0.097 63.088 63.100 -0.182 0.000 0.766 211 P CB -0.236 31.326 31.700 -0.230 0.000 0.820 212 Y N -0.764 119.483 120.300 -0.088 0.000 4.885 212 Y HA -0.270 4.279 4.550 -0.002 0.000 0.251 212 Y C 0.740 176.430 175.900 -0.350 0.000 0.969 212 Y CA 1.245 59.208 58.100 -0.228 0.000 1.930 212 Y CB -2.571 35.701 38.460 -0.314 0.000 1.403 212 Y HN 0.559 nan 8.280 nan 0.000 0.507 213 H N -0.166 119.002 119.070 0.164 0.000 2.340 213 H HA 0.373 4.928 4.556 -0.002 0.000 0.233 213 H C -2.556 172.851 175.328 0.132 0.000 1.435 213 H CA -2.069 54.062 56.048 0.138 0.000 1.389 213 H CB 0.642 30.482 29.762 0.130 0.000 1.491 213 H HN 0.063 nan 8.280 nan 0.000 0.518 214 P HA 0.092 nan 4.420 nan 0.000 0.276 214 P C -0.324 177.088 177.300 0.186 0.000 1.243 214 P CA -0.271 62.951 63.100 0.202 0.000 0.768 214 P CB 0.820 32.612 31.700 0.155 0.000 0.856 215 Q N 1.345 121.277 119.800 0.219 0.000 2.331 215 Q HA 0.734 5.072 4.340 -0.002 0.000 0.272 215 Q C -0.631 175.392 176.000 0.038 0.000 1.062 215 Q CA -0.604 55.274 55.803 0.125 0.000 0.806 215 Q CB 1.822 30.637 28.738 0.130 0.000 1.312 215 Q HN 0.194 nan 8.270 nan 0.000 0.431 216 S N 1.117 116.752 115.700 -0.109 0.000 3.657 216 S HA 0.753 5.221 4.470 -0.002 0.000 0.183 216 S C -0.313 174.089 174.600 -0.330 0.000 0.995 216 S CA 0.123 58.097 58.200 -0.376 0.000 1.333 216 S CB 0.218 63.070 63.200 -0.579 0.000 1.197 216 S HN 0.956 nan 8.310 nan 0.000 0.856 217 S N -0.461 114.999 115.700 -0.401 0.000 2.671 217 S HA 0.660 5.129 4.470 -0.002 0.000 0.277 217 S C 0.946 175.428 174.600 -0.197 0.000 1.165 217 S CA -0.173 57.892 58.200 -0.225 0.000 0.822 217 S CB 0.831 63.912 63.200 -0.199 0.000 1.150 217 S HN 0.610 nan 8.310 nan 0.000 0.479 218 G N 0.995 109.719 108.800 -0.127 0.000 2.446 218 G HA2 -0.219 3.739 3.960 -0.002 0.000 0.217 218 G HA3 -0.219 3.739 3.960 -0.002 0.000 0.217 218 G C 1.149 175.970 174.900 -0.132 0.000 1.168 218 G CA 1.254 46.289 45.100 -0.109 0.000 0.771 218 G HN 0.839 nan 8.290 nan 0.000 0.551 219 K N -0.130 120.187 120.400 -0.139 0.000 2.009 219 K HA -0.081 4.237 4.320 -0.002 0.000 0.210 219 K C 2.626 179.118 176.600 -0.179 0.000 1.049 219 K CA 1.585 57.787 56.287 -0.141 0.000 0.929 219 K CB -0.340 32.089 32.500 -0.118 0.000 0.714 219 K HN 0.180 nan 8.250 nan 0.000 0.440 220 V N 1.581 121.335 119.914 -0.267 0.000 2.261 220 V HA -0.247 3.872 4.120 -0.002 0.000 0.246 220 V C 2.118 178.064 176.094 -0.247 0.000 1.047 220 V CA 2.040 64.136 62.300 -0.339 0.000 1.015 220 V CB -0.524 30.856 31.823 -0.738 0.000 0.642 220 V HN 0.416 nan 8.190 nan 0.000 0.446 221 E N -0.149 119.914 120.200 -0.227 0.000 2.065 221 E HA -0.280 4.069 4.350 -0.002 0.000 0.201 221 E C 2.506 179.040 176.600 -0.110 0.000 1.016 221 E CA 1.701 58.015 56.400 -0.143 0.000 0.818 221 E CB -0.212 29.420 29.700 -0.114 0.000 0.749 221 E HN 0.511 nan 8.360 nan 0.000 0.453 222 R N 0.501 120.934 120.500 -0.113 0.000 2.081 222 R HA -0.141 4.198 4.340 -0.002 0.000 0.235 222 R C 2.348 178.586 176.300 -0.104 0.000 1.131 222 R CA 1.234 57.275 56.100 -0.097 0.000 0.960 222 R CB -0.175 30.067 30.300 -0.097 0.000 0.856 222 R HN -0.089 nan 8.270 nan 0.000 0.436 223 K N 1.092 121.419 120.400 -0.122 0.000 2.009 223 K HA -0.115 4.204 4.320 -0.002 0.000 0.210 223 K C 1.680 178.213 176.600 -0.111 0.000 1.049 223 K CA 1.553 57.764 56.287 -0.126 0.000 0.929 223 K CB -0.368 32.049 32.500 -0.139 0.000 0.714 223 K HN 0.083 nan 8.250 nan 0.000 0.440 224 N N 0.063 118.702 118.700 -0.101 0.000 2.166 224 N HA -0.156 4.582 4.740 -0.002 0.000 0.186 224 N C 1.765 177.235 175.510 -0.065 0.000 1.019 224 N CA 1.358 54.364 53.050 -0.074 0.000 0.856 224 N CB -0.292 38.161 38.487 -0.056 0.000 0.993 224 N HN 0.277 nan 8.380 nan 0.000 0.426 225 S N 1.296 116.956 115.700 -0.067 0.000 2.351 225 S HA -0.162 4.307 4.470 -0.002 0.000 0.220 225 S C 1.269 175.828 174.600 -0.067 0.000 1.035 225 S CA 1.540 59.705 58.200 -0.059 0.000 1.031 225 S CB -0.236 62.931 63.200 -0.056 0.000 0.928 225 S HN 0.203 nan 8.310 nan 0.000 0.433 226 D N 1.167 121.519 120.400 -0.080 0.000 2.123 226 D HA -0.079 4.560 4.640 -0.002 0.000 0.196 226 D C 1.879 178.122 176.300 -0.095 0.000 0.992 226 D CA 1.242 55.189 54.000 -0.088 0.000 0.833 226 D CB -0.539 40.198 40.800 -0.105 0.000 0.954 226 D HN 0.478 nan 8.370 nan 0.000 0.455 227 I N 0.920 121.429 120.570 -0.102 0.000 2.118 227 I HA -0.310 3.858 4.170 -0.002 0.000 0.241 227 I C 2.309 178.371 176.117 -0.092 0.000 1.070 227 I CA 1.409 62.646 61.300 -0.105 0.000 1.327 227 I CB -0.163 37.777 38.000 -0.100 0.000 1.034 227 I HN -0.031 nan 8.210 nan 0.000 0.405 228 K N 0.303 120.657 120.400 -0.077 0.000 2.026 228 K HA -0.160 4.158 4.320 -0.002 0.000 0.208 228 K C 2.295 178.852 176.600 -0.071 0.000 1.048 228 K CA 1.304 57.548 56.287 -0.072 0.000 0.929 228 K CB -0.264 32.204 32.500 -0.054 0.000 0.713 228 K HN 0.299 nan 8.250 nan 0.000 0.439 229 R N 0.659 121.121 120.500 -0.063 0.000 2.081 229 R HA -0.116 4.223 4.340 -0.002 0.000 0.235 229 R C 2.426 178.691 176.300 -0.058 0.000 1.131 229 R CA 1.019 57.086 56.100 -0.055 0.000 0.960 229 R CB -0.532 29.739 30.300 -0.048 0.000 0.856 229 R HN 0.130 nan 8.270 nan 0.000 0.436 230 L N 1.304 122.485 121.223 -0.070 0.000 2.093 230 L HA -0.107 4.232 4.340 -0.002 0.000 0.208 230 L C 2.030 178.860 176.870 -0.066 0.000 1.085 230 L CA 1.459 56.256 54.840 -0.071 0.000 0.755 230 L CB -0.409 41.592 42.059 -0.095 0.000 0.904 230 L HN 0.116 nan 8.230 nan 0.000 0.435 231 L N -1.120 120.054 121.223 -0.082 0.000 1.955 231 L HA -0.265 4.074 4.340 -0.002 0.000 0.213 231 L C 2.391 179.214 176.870 -0.078 0.000 1.072 231 L CA 2.106 56.890 54.840 -0.093 0.000 0.755 231 L CB -1.101 40.873 42.059 -0.141 0.000 0.888 231 L HN 0.270 nan 8.230 nan 0.000 0.432 232 T N -0.616 113.891 114.554 -0.079 0.000 2.649 232 T HA -0.344 4.005 4.350 -0.002 0.000 0.268 232 T C 1.809 176.488 174.700 -0.035 0.000 1.036 232 T CA 2.119 64.183 62.100 -0.060 0.000 1.157 232 T CB -0.267 68.570 68.868 -0.052 0.000 0.861 232 T HN 0.243 nan 8.240 nan 0.000 0.445 233 K N 0.667 121.049 120.400 -0.031 0.000 2.002 233 K HA 0.003 4.321 4.320 -0.002 0.000 0.209 233 K C 2.165 178.763 176.600 -0.002 0.000 1.048 233 K CA 1.270 57.547 56.287 -0.016 0.000 0.930 233 K CB -0.288 32.201 32.500 -0.018 0.000 0.714 233 K HN 0.296 nan 8.250 nan 0.000 0.438 234 L N 1.253 122.476 121.223 0.000 0.000 2.341 234 L HA -0.043 4.296 4.340 -0.002 0.000 0.214 234 L C 2.212 179.111 176.870 0.048 0.000 1.115 234 L CA 0.024 54.878 54.840 0.024 0.000 0.820 234 L CB -0.492 41.583 42.059 0.026 0.000 0.944 234 L HN 0.279 nan 8.230 nan 0.000 0.452 235 L N -0.140 121.107 121.223 0.039 0.000 1.976 235 L HA -0.006 4.332 4.340 -0.002 0.000 0.209 235 L C 1.424 178.329 176.870 0.058 0.000 1.071 235 L CA 0.844 55.725 54.840 0.069 0.000 0.746 235 L CB -1.671 40.403 42.059 0.025 0.000 0.890 235 L HN -0.030 nan 8.230 nan 0.000 0.432 236 V N -0.670 119.261 119.914 0.029 0.000 2.752 236 V HA 0.379 4.497 4.120 -0.002 0.000 0.306 236 V C 1.397 177.511 176.094 0.032 0.000 1.099 236 V CA 0.297 62.612 62.300 0.026 0.000 1.240 236 V CB -0.389 31.441 31.823 0.012 0.000 0.887 236 V HN 1.198 nan 8.190 nan 0.000 0.499 237 G N 4.481 113.300 108.800 0.033 0.000 2.579 237 G HA2 -0.269 3.690 3.960 -0.002 0.000 0.222 237 G HA3 -0.269 3.690 3.960 -0.002 0.000 0.222 237 G C 0.526 175.452 174.900 0.043 0.000 1.201 237 G CA 0.350 45.470 45.100 0.033 0.000 0.710 237 G HN 1.710 nan 8.290 nan 0.000 0.516 238 R N 0.317 120.852 120.500 0.059 0.000 2.674 238 R HA 0.443 4.782 4.340 -0.002 0.000 0.270 238 R C -2.071 174.299 176.300 0.117 0.000 1.492 238 R CA -0.889 55.255 56.100 0.075 0.000 1.624 238 R CB 1.648 31.991 30.300 0.070 0.000 1.307 238 R HN 0.308 nan 8.270 nan 0.000 0.683 239 P HA -0.074 nan 4.420 nan 0.000 0.239 239 P C 0.631 178.101 177.300 0.284 0.000 1.184 239 P CA 0.991 64.192 63.100 0.169 0.000 0.760 239 P CB 0.507 32.271 31.700 0.108 0.000 0.884 240 T N -2.558 112.115 114.554 0.198 0.000 3.004 240 T HA 0.228 4.577 4.350 -0.002 0.000 0.266 240 T C 1.324 176.028 174.700 0.007 0.000 0.986 240 T CA 0.462 62.634 62.100 0.121 0.000 0.902 240 T CB -0.294 68.612 68.868 0.064 0.000 1.118 240 T HN 0.049 nan 8.240 nan 0.000 0.522 241 K N 1.380 121.823 120.400 0.071 0.000 2.498 241 K HA 0.317 4.635 4.320 -0.002 0.000 0.207 241 K C 1.414 178.065 176.600 0.084 0.000 1.033 241 K CA -0.106 56.202 56.287 0.035 0.000 1.138 241 K CB -1.249 31.286 32.500 0.059 0.000 0.860 241 K HN 0.764 nan 8.250 nan 0.000 0.490 242 W N -1.617 119.738 121.300 0.092 0.000 2.518 242 W HA -0.087 4.572 4.660 -0.002 0.000 0.273 242 W C 1.464 178.028 176.519 0.075 0.000 1.247 242 W CA 0.572 57.957 57.345 0.066 0.000 1.288 242 W CB -0.473 29.015 29.460 0.047 0.000 1.107 242 W HN 0.391 nan 8.180 nan 0.000 0.586 243 Y N 3.186 123.197 120.300 -0.481 0.000 2.165 243 Y HA -0.276 4.274 4.550 -0.000 0.000 0.286 243 Y C 2.023 177.849 175.900 -0.124 0.000 1.155 243 Y CA 2.600 60.454 58.100 -0.411 0.000 1.164 243 Y CB -0.590 37.539 38.460 -0.552 0.000 0.978 243 Y HN -0.202 nan 8.280 nan 0.000 0.513 244 D N 0.091 120.533 120.400 0.069 0.000 2.312 244 D HA -0.087 4.552 4.640 -0.002 0.000 0.211 244 D C 1.859 178.153 176.300 -0.010 0.000 0.964 244 D CA 1.060 55.084 54.000 0.040 0.000 0.877 244 D CB -0.031 40.824 40.800 0.093 0.000 0.924 244 D HN 0.450 nan 8.370 nan 0.000 0.515 245 L N 0.160 121.398 121.223 0.025 0.000 2.529 245 L HA 0.097 4.436 4.340 -0.002 0.000 0.223 245 L C 2.259 179.130 176.870 0.002 0.000 1.113 245 L CA -0.023 54.839 54.840 0.035 0.000 0.861 245 L CB 0.030 42.138 42.059 0.082 0.000 1.012 245 L HN -0.053 nan 8.230 nan 0.000 0.461 246 L N 0.380 121.587 121.223 -0.026 0.000 2.043 246 L HA -0.203 4.136 4.340 -0.002 0.000 0.212 246 L C -0.201 176.611 176.870 -0.096 0.000 1.075 246 L CA 1.719 56.523 54.840 -0.060 0.000 0.752 246 L CB -1.802 40.193 42.059 -0.106 0.000 0.891 246 L HN 0.252 nan 8.230 nan 0.000 0.432 247 P HA -0.178 nan 4.420 nan 0.000 0.215 247 P C 1.973 179.242 177.300 -0.053 0.000 1.157 247 P CA 1.213 64.273 63.100 -0.067 0.000 0.868 247 P CB 0.025 31.702 31.700 -0.039 0.000 0.788 248 V N -0.471 119.428 119.914 -0.025 0.000 2.515 248 V HA -0.175 3.943 4.120 -0.002 0.000 0.250 248 V C 2.182 178.220 176.094 -0.093 0.000 1.058 248 V CA 1.587 63.887 62.300 0.000 0.000 1.064 248 V CB -0.887 30.970 31.823 0.057 0.000 0.675 248 V HN -0.114 nan 8.190 nan 0.000 0.461 249 V N -0.044 119.807 119.914 -0.105 0.000 2.255 249 V HA -0.356 3.762 4.120 -0.002 0.000 0.247 249 V C 2.468 178.416 176.094 -0.243 0.000 1.051 249 V CA 2.698 64.901 62.300 -0.161 0.000 1.018 249 V CB -0.742 31.014 31.823 -0.111 0.000 0.641 249 V HN 0.611 nan 8.190 nan 0.000 0.445 250 Q N -0.720 118.943 119.800 -0.227 0.000 2.124 250 Q HA -0.154 4.184 4.340 -0.002 0.000 0.202 250 Q C 2.293 178.080 176.000 -0.354 0.000 0.977 250 Q CA 1.487 57.105 55.803 -0.308 0.000 0.850 250 Q CB -0.238 28.335 28.738 -0.276 0.000 0.901 250 Q HN 0.555 nan 8.270 nan 0.000 0.429 251 L N 0.130 121.203 121.223 -0.251 0.000 2.046 251 L HA -0.226 4.113 4.340 -0.002 0.000 0.208 251 L C 2.517 179.102 176.870 -0.475 0.000 1.077 251 L CA 1.037 55.754 54.840 -0.204 0.000 0.747 251 L CB -0.665 41.407 42.059 0.022 0.000 0.896 251 L HN 0.228 nan 8.230 nan 0.000 0.432 252 A N 0.475 122.816 122.820 -0.798 0.000 1.841 252 A HA -0.222 4.097 4.320 -0.002 0.000 0.216 252 A C 2.228 179.424 177.584 -0.646 0.000 1.199 252 A CA 1.830 53.136 52.037 -1.219 0.000 0.621 252 A CB -0.997 17.481 19.000 -0.871 0.000 0.835 252 A HN 0.347 nan 8.150 nan 0.000 0.445 253 L N -0.251 120.695 121.223 -0.460 0.000 2.043 253 L HA -0.241 4.098 4.340 -0.002 0.000 0.212 253 L C 1.983 178.632 176.870 -0.369 0.000 1.075 253 L CA 1.550 56.172 54.840 -0.364 0.000 0.752 253 L CB -0.593 41.257 42.059 -0.348 0.000 0.891 253 L HN 0.415 nan 8.230 nan 0.000 0.432 254 N N -0.657 117.774 118.700 -0.448 0.000 2.422 254 N HA -0.024 4.715 4.740 -0.002 0.000 0.181 254 N C 0.659 176.070 175.510 -0.166 0.000 1.080 254 N CA 0.487 53.253 53.050 -0.472 0.000 0.893 254 N CB 0.056 37.978 38.487 -0.941 0.000 0.973 254 N HN 0.403 nan 8.380 nan 0.000 0.456 255 N N 0.379 118.992 118.700 -0.145 0.000 2.321 255 N HA 0.066 4.804 4.740 -0.002 0.000 0.242 255 N C -0.520 175.008 175.510 0.030 0.000 1.141 255 N CA 0.141 53.198 53.050 0.011 0.000 0.864 255 N CB 0.874 39.442 38.487 0.134 0.000 1.100 255 N HN -0.071 nan 8.380 nan 0.000 0.510 256 T N 1.079 115.605 114.554 -0.047 0.000 2.767 256 T HA 0.096 4.445 4.350 -0.002 0.000 0.288 256 T C -0.242 174.493 174.700 0.058 0.000 0.963 256 T CA -0.289 61.808 62.100 -0.005 0.000 1.019 256 T CB 0.777 69.591 68.868 -0.090 0.000 0.923 256 T HN 0.117 nan 8.240 nan 0.000 0.468 257 Y N 3.639 123.934 120.300 -0.009 0.000 2.526 257 Y HA 0.251 4.800 4.550 -0.002 0.000 0.330 257 Y C 0.703 176.589 175.900 -0.022 0.000 1.156 257 Y CA -0.337 57.762 58.100 -0.002 0.000 1.419 257 Y CB 0.474 38.933 38.460 -0.002 0.000 1.250 257 Y HN 0.543 nan 8.280 nan 0.000 0.540 258 S N 8.850 124.141 115.700 -0.681 0.000 2.411 258 S HA 0.299 4.768 4.470 -0.002 0.000 0.294 258 S C -1.612 172.455 174.600 -0.890 0.000 1.115 258 S CA -1.538 56.307 58.200 -0.590 0.000 1.071 258 S CB 0.722 63.730 63.200 -0.320 0.000 0.967 258 S HN 0.666 nan 8.310 nan 0.000 0.488 259 P HA -0.140 nan 4.420 nan 0.000 0.215 259 P C 1.595 178.744 177.300 -0.252 0.000 1.157 259 P CA 0.995 63.887 63.100 -0.347 0.000 0.874 259 P CB -0.081 31.535 31.700 -0.141 0.000 0.790 260 V N -1.027 118.764 119.914 -0.206 0.000 2.343 260 V HA -0.152 3.967 4.120 -0.002 0.000 0.247 260 V C 1.666 177.683 176.094 -0.129 0.000 1.051 260 V CA 1.387 63.608 62.300 -0.132 0.000 1.036 260 V CB -0.901 30.861 31.823 -0.101 0.000 0.654 260 V HN -0.006 nan 8.190 nan 0.000 0.451 261 L N -0.697 120.424 121.223 -0.171 0.000 2.352 261 L HA 0.509 4.848 4.340 -0.002 0.000 0.269 261 L C 1.281 178.013 176.870 -0.230 0.000 1.034 261 L CA 0.081 54.845 54.840 -0.127 0.000 0.806 261 L CB 0.900 42.941 42.059 -0.030 0.000 1.244 261 L HN 0.014 nan 8.230 nan 0.000 0.447 262 K N 1.275 121.510 120.400 -0.274 0.000 2.569 262 K HA 0.098 4.417 4.320 -0.002 0.000 0.193 262 K C -0.500 175.909 176.600 -0.320 0.000 1.026 262 K CA 0.927 57.018 56.287 -0.327 0.000 1.093 262 K CB -0.831 31.302 32.500 -0.613 0.000 0.849 262 K HN 0.446 nan 8.250 nan 0.000 0.509 263 Y N -0.598 119.766 120.300 0.106 0.000 2.553 263 Y HA 0.373 4.922 4.550 -0.002 0.000 0.347 263 Y C 0.825 176.763 175.900 0.064 0.000 1.019 263 Y CA -1.646 56.532 58.100 0.131 0.000 1.032 263 Y CB 1.748 40.254 38.460 0.076 0.000 1.284 263 Y HN 0.090 nan 8.280 nan 0.000 0.466 264 T N -1.286 113.456 114.554 0.313 0.000 2.828 264 T HA 0.212 4.561 4.350 -0.002 0.000 0.290 264 T C -2.152 172.629 174.700 0.135 0.000 1.019 264 T CA -1.591 60.615 62.100 0.177 0.000 1.031 264 T CB 1.274 70.258 68.868 0.193 0.000 1.001 264 T HN 0.315 nan 8.240 nan 0.000 0.531 265 P HA -0.107 nan 4.420 nan 0.000 0.215 265 P C 1.383 178.799 177.300 0.193 0.000 1.153 265 P CA 1.360 64.504 63.100 0.075 0.000 0.853 265 P CB -0.208 31.465 31.700 -0.045 0.000 0.788 266 H N 0.127 119.302 119.070 0.174 0.000 2.325 266 H HA -0.211 4.343 4.556 -0.002 0.000 0.293 266 H C 1.981 177.379 175.328 0.116 0.000 1.106 266 H CA 2.144 58.351 56.048 0.265 0.000 1.247 266 H CB -0.328 29.624 29.762 0.316 0.000 1.359 266 H HN 0.144 nan 8.280 nan 0.000 0.488 267 Q N -0.353 119.608 119.800 0.268 0.000 2.119 267 Q HA -0.083 4.256 4.340 -0.002 0.000 0.201 267 Q C 2.527 178.478 176.000 -0.083 0.000 0.972 267 Q CA 1.349 57.234 55.803 0.136 0.000 0.847 267 Q CB 0.101 28.928 28.738 0.148 0.000 0.903 267 Q HN 0.516 nan 8.270 nan 0.000 0.433 268 L N -0.076 121.091 121.223 -0.093 0.000 2.217 268 L HA -0.136 4.203 4.340 -0.002 0.000 0.211 268 L C 2.113 178.831 176.870 -0.255 0.000 1.107 268 L CA 0.243 54.989 54.840 -0.158 0.000 0.783 268 L CB -0.123 41.887 42.059 -0.081 0.000 0.919 268 L HN 0.233 nan 8.230 nan 0.000 0.442 269 L N -0.902 120.074 121.223 -0.411 0.000 2.084 269 L HA -0.032 4.307 4.340 -0.002 0.000 0.202 269 L C 1.818 178.298 176.870 -0.650 0.000 1.074 269 L CA 1.889 56.300 54.840 -0.715 0.000 0.757 269 L CB -0.297 40.999 42.059 -1.272 0.000 0.918 269 L HN 0.063 nan 8.230 nan 0.000 0.444 270 F N -0.798 119.010 119.950 -0.237 0.000 2.731 270 F HA 0.375 4.901 4.527 -0.002 0.000 0.298 270 F C 1.684 177.412 175.800 -0.119 0.000 1.106 270 F CA 0.234 58.119 58.000 -0.192 0.000 1.329 270 F CB -0.163 38.662 39.000 -0.292 0.000 1.100 270 F HN 0.153 nan 8.300 nan 0.000 0.592 271 G N 2.350 111.157 108.800 0.012 0.000 2.221 271 G HA2 -0.304 3.654 3.960 -0.002 0.000 0.265 271 G HA3 -0.304 3.654 3.960 -0.002 0.000 0.265 271 G C -0.094 174.829 174.900 0.039 0.000 1.041 271 G CA 0.611 45.701 45.100 -0.016 0.000 0.807 271 G HN 0.522 nan 8.290 nan 0.000 0.502 272 I N -4.680 115.962 120.570 0.120 0.000 3.102 272 I HA 0.692 4.861 4.170 -0.002 0.000 0.310 272 I C -0.562 175.707 176.117 0.253 0.000 1.246 272 I CA -1.705 59.688 61.300 0.156 0.000 0.979 272 I CB 1.414 39.509 38.000 0.159 0.000 1.267 272 I HN -0.169 nan 8.210 nan 0.000 0.451 273 D N 1.954 122.466 120.400 0.186 0.000 2.360 273 D HA 0.303 4.942 4.640 -0.002 0.000 0.242 273 D C 0.006 176.394 176.300 0.146 0.000 1.184 273 D CA 0.087 54.187 54.000 0.165 0.000 0.930 273 D CB 1.268 42.124 40.800 0.092 0.000 1.161 273 D HN 0.691 nan 8.370 nan 0.000 0.447 274 S N 0.080 115.735 115.700 -0.076 0.000 2.722 274 S HA 0.240 4.709 4.470 -0.002 0.000 0.292 274 S C 0.599 175.131 174.600 -0.114 0.000 1.135 274 S CA -0.669 57.335 58.200 -0.326 0.000 1.003 274 S CB 0.951 63.616 63.200 -0.892 0.000 1.067 274 S HN 0.291 nan 8.310 nan 0.000 0.546 275 N N 0.709 119.360 118.700 -0.082 0.000 2.299 275 N HA 0.091 4.830 4.740 -0.002 0.000 0.187 275 N C -0.167 175.309 175.510 -0.058 0.000 1.099 275 N CA 0.537 53.561 53.050 -0.043 0.000 0.867 275 N CB 0.423 38.901 38.487 -0.016 0.000 0.974 275 N HN 0.809 nan 8.380 nan 0.000 0.477 276 T N -0.425 114.090 114.554 -0.065 0.000 3.241 276 T HA 0.417 4.765 4.350 -0.002 0.000 0.387 276 T C -3.079 171.600 174.700 -0.035 0.000 1.451 276 T CA -1.972 60.086 62.100 -0.070 0.000 1.363 276 T CB 1.879 70.764 68.868 0.029 0.000 1.074 276 T HN -0.158 nan 8.240 nan 0.000 0.598 277 P HA 0.454 nan 4.420 nan 0.000 0.284 277 P C -0.991 176.264 177.300 -0.074 0.000 1.253 277 P CA -0.784 62.312 63.100 -0.007 0.000 0.800 277 P CB 0.520 32.202 31.700 -0.030 0.000 0.961 278 F N 1.217 121.147 119.950 -0.033 0.000 2.318 278 F HA 0.387 4.913 4.527 -0.002 0.000 0.356 278 F C 1.476 177.264 175.800 -0.020 0.000 1.109 278 F CA -0.346 57.638 58.000 -0.027 0.000 1.234 278 F CB 0.423 39.404 39.000 -0.030 0.000 1.545 278 F HN 0.348 nan 8.300 nan 0.000 0.534 279 A N 1.751 124.584 122.820 0.022 0.000 1.897 279 A HA -0.114 4.205 4.320 -0.002 0.000 0.215 279 A C 1.250 178.848 177.584 0.023 0.000 1.181 279 A CA 0.771 52.812 52.037 0.006 0.000 0.620 279 A CB -0.318 18.660 19.000 -0.038 0.000 0.821 279 A HN 0.496 nan 8.150 nan 0.000 0.443 280 N N 1.858 120.573 118.700 0.026 0.000 2.543 280 N HA 0.278 5.017 4.740 -0.002 0.000 0.289 280 N C 0.232 175.790 175.510 0.080 0.000 1.223 280 N CA 0.791 53.865 53.050 0.041 0.000 1.080 280 N CB -0.442 38.064 38.487 0.032 0.000 1.450 280 N HN 0.591 nan 8.380 nan 0.000 0.501 281 Q N 1.072 120.909 119.800 0.062 0.000 2.282 281 Q HA -0.005 4.333 4.340 -0.002 0.000 0.276 281 Q C 0.069 176.093 176.000 0.041 0.000 1.198 281 Q CA 0.097 55.935 55.803 0.058 0.000 0.943 281 Q CB -0.374 28.393 28.738 0.050 0.000 1.275 281 Q HN 0.483 nan 8.270 nan 0.000 0.424 282 D N 1.227 121.652 120.400 0.041 0.000 2.358 282 D HA 0.181 4.820 4.640 -0.002 0.000 0.244 282 D C 1.825 178.133 176.300 0.012 0.000 1.163 282 D CA 0.788 54.806 54.000 0.030 0.000 0.945 282 D CB 1.203 42.023 40.800 0.034 0.000 1.152 282 D HN 0.571 nan 8.370 nan 0.000 0.451 283 T N 0.053 114.612 114.554 0.009 0.000 2.684 283 T HA -0.212 4.137 4.350 -0.002 0.000 0.267 283 T C 1.718 176.415 174.700 -0.005 0.000 1.036 283 T CA 1.256 63.358 62.100 0.002 0.000 1.148 283 T CB -0.261 68.608 68.868 0.002 0.000 0.863 283 T HN 0.422 nan 8.240 nan 0.000 0.436 284 L N 0.183 121.402 121.223 -0.008 0.000 5.279 284 L HA -0.163 4.176 4.340 -0.002 0.000 0.428 284 L C -0.553 176.306 176.870 -0.018 0.000 0.974 284 L CA 1.670 56.499 54.840 -0.018 0.000 1.338 284 L CB -1.477 40.567 42.059 -0.026 0.000 1.740 284 L HN 0.465 nan 8.230 nan 0.000 0.657 285 D N 0.122 120.515 120.400 -0.012 0.000 2.229 285 D HA 0.568 5.206 4.640 -0.002 0.000 0.249 285 D C 0.031 176.326 176.300 -0.008 0.000 1.027 285 D CA -0.487 53.507 54.000 -0.011 0.000 0.923 285 D CB 1.095 41.890 40.800 -0.009 0.000 1.174 285 D HN 0.010 nan 8.370 nan 0.000 0.443 286 L N 1.508 122.727 121.223 -0.008 0.000 2.361 286 L HA 0.148 4.487 4.340 -0.002 0.000 0.278 286 L C 1.453 178.321 176.870 -0.003 0.000 1.113 286 L CA -0.322 54.514 54.840 -0.005 0.000 0.849 286 L CB 0.055 42.110 42.059 -0.006 0.000 1.155 286 L HN 0.327 nan 8.230 nan 0.000 0.452 287 T N -0.512 114.041 114.554 -0.001 0.000 2.802 287 T HA 0.123 4.471 4.350 -0.002 0.000 0.305 287 T C 1.337 176.037 174.700 0.000 0.000 1.053 287 T CA -0.356 61.745 62.100 0.000 0.000 1.058 287 T CB 0.712 69.582 68.868 0.002 0.000 0.988 287 T HN 0.654 nan 8.240 nan 0.000 0.539 288 R N 0.679 121.179 120.500 0.001 0.000 2.103 288 R HA -0.170 4.169 4.340 -0.002 0.000 0.242 288 R C 2.384 178.685 176.300 0.001 0.000 1.142 288 R CA 2.303 58.403 56.100 0.000 0.000 0.960 288 R CB -0.368 29.932 30.300 0.000 0.000 0.858 288 R HN 0.869 nan 8.270 nan 0.000 0.439 289 E N -0.025 120.177 120.200 0.002 0.000 2.038 289 E HA -0.228 4.120 4.350 -0.002 0.000 0.195 289 E C 1.946 178.548 176.600 0.004 0.000 1.000 289 E CA 1.631 58.033 56.400 0.004 0.000 0.803 289 E CB -0.094 29.609 29.700 0.005 0.000 0.750 289 E HN 0.496 nan 8.360 nan 0.000 0.448 290 E N 0.682 120.884 120.200 0.004 0.000 2.150 290 E HA -0.180 4.169 4.350 -0.002 0.000 0.193 290 E C 2.000 178.601 176.600 0.002 0.000 0.985 290 E CA 0.776 57.178 56.400 0.004 0.000 0.814 290 E CB 0.007 29.709 29.700 0.003 0.000 0.752 290 E HN 0.295 nan 8.360 nan 0.000 0.466 291 E N 0.301 120.501 120.200 0.000 0.000 2.077 291 E HA -0.204 4.145 4.350 -0.002 0.000 0.193 291 E C 2.493 179.093 176.600 0.000 0.000 0.989 291 E CA 1.331 57.731 56.400 -0.001 0.000 0.800 291 E CB -0.267 29.432 29.700 -0.002 0.000 0.746 291 E HN 0.284 nan 8.360 nan 0.000 0.452 292 L N 0.305 121.529 121.223 0.001 0.000 2.056 292 L HA -0.094 4.245 4.340 -0.002 0.000 0.207 292 L C 2.524 179.396 176.870 0.003 0.000 1.078 292 L CA 2.408 57.249 54.840 0.002 0.000 0.749 292 L CB -1.356 40.704 42.059 0.002 0.000 0.901 292 L HN 0.050 nan 8.230 nan 0.000 0.433 293 S N -0.247 115.455 115.700 0.005 0.000 2.368 293 S HA -0.025 4.444 4.470 -0.002 0.000 0.224 293 S C 2.435 177.039 174.600 0.006 0.000 1.029 293 S CA 1.787 59.991 58.200 0.007 0.000 0.988 293 S CB -0.673 62.533 63.200 0.009 0.000 0.838 293 S HN 1.036 nan 8.310 nan 0.000 0.462 294 L N 0.955 122.180 121.223 0.004 0.000 2.141 294 L HA 0.251 4.590 4.340 -0.002 0.000 0.209 294 L C 2.271 179.141 176.870 0.001 0.000 1.094 294 L CA 1.561 56.402 54.840 0.002 0.000 0.763 294 L CB -1.653 40.404 42.059 -0.002 0.000 0.908 294 L HN 0.405 nan 8.230 nan 0.000 0.437 295 L N -0.371 120.853 121.223 0.001 0.000 2.478 295 L HA -0.025 4.314 4.340 -0.002 0.000 0.223 295 L C 3.213 180.084 176.870 0.002 0.000 1.140 295 L CA 0.954 55.794 54.840 0.000 0.000 0.842 295 L CB -0.719 41.340 42.059 -0.000 0.000 0.953 295 L HN 0.678 nan 8.230 nan 0.000 0.452 296 Q N 0.416 120.219 119.800 0.004 0.000 2.165 296 Q HA -0.139 4.200 4.340 -0.002 0.000 0.197 296 Q C 1.947 177.951 176.000 0.007 0.000 0.952 296 Q CA 1.144 56.950 55.803 0.005 0.000 0.848 296 Q CB -0.561 28.181 28.738 0.006 0.000 0.931 296 Q HN 0.568 nan 8.270 nan 0.000 0.470 297 E N 0.333 120.537 120.200 0.008 0.000 2.265 297 E HA -0.062 4.287 4.350 -0.002 0.000 0.196 297 E C 1.516 178.120 176.600 0.007 0.000 0.996 297 E CA 0.829 57.235 56.400 0.010 0.000 0.832 297 E CB 0.105 29.813 29.700 0.014 0.000 0.756 297 E HN 0.551 nan 8.360 nan 0.000 0.491 298 I N 0.708 121.280 120.570 0.004 0.000 3.684 298 I HA -0.007 4.161 4.170 -0.002 0.000 0.304 298 I C 1.516 177.634 176.117 0.002 0.000 1.278 298 I CA 0.315 61.615 61.300 0.001 0.000 1.272 298 I CB -1.731 36.268 38.000 -0.002 0.000 1.029 298 I HN -0.006 nan 8.210 nan 0.000 0.458 299 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