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 3oya_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 0.000 176.300 176.300 -0.001 0.000 2.045 116 D CA 0.000 53.999 54.000 -0.002 0.000 0.868 116 D CB 0.000 40.800 40.800 0.000 0.000 0.688 117 R N 2.153 122.652 120.500 -0.002 0.000 2.490 117 R HA 0.704 5.043 4.340 -0.002 0.000 0.280 117 R C -2.039 174.262 176.300 0.001 0.000 1.077 117 R CA -1.106 54.993 56.100 -0.001 0.000 1.065 117 R CB -0.360 29.938 30.300 -0.003 0.000 1.003 117 R HN 0.037 nan 8.270 nan 0.000 0.470 118 P HA -0.046 nan 4.420 nan 0.000 0.269 118 P C -0.769 176.533 177.300 0.003 0.000 1.209 118 P CA -0.320 62.782 63.100 0.003 0.000 0.776 118 P CB 0.557 32.258 31.700 0.003 0.000 0.876 119 Q N 1.810 121.614 119.800 0.007 0.000 2.395 119 Q HA 0.107 4.446 4.340 -0.002 0.000 0.271 119 Q C -0.315 175.684 176.000 -0.002 0.000 1.026 119 Q CA 0.365 56.175 55.803 0.011 0.000 0.900 119 Q CB 0.445 29.195 28.738 0.020 0.000 1.266 119 Q HN 0.239 nan 8.270 nan 0.000 0.430 120 K N 2.788 123.185 120.400 -0.005 0.000 2.482 120 K HA 0.507 4.826 4.320 -0.002 0.000 0.257 120 K C -2.655 173.900 176.600 -0.074 0.000 0.969 120 K CA -2.189 54.073 56.287 -0.041 0.000 0.842 120 K CB 1.361 33.844 32.500 -0.028 0.000 1.359 120 K HN 0.405 nan 8.250 nan 0.000 0.441 121 P HA 0.151 nan 4.420 nan 0.000 0.267 121 P C -0.367 176.705 177.300 -0.380 0.000 1.200 121 P CA 0.275 63.117 63.100 -0.430 0.000 0.772 121 P CB 0.028 31.204 31.700 -0.872 0.000 0.855 122 F N -1.230 118.842 119.950 0.202 0.000 2.656 122 F HA -0.277 4.249 4.527 -0.002 0.000 0.381 122 F C 1.245 176.984 175.800 -0.102 0.000 0.603 122 F CA 0.335 58.349 58.000 0.023 0.000 1.335 122 F CB -1.838 37.130 39.000 -0.052 0.000 1.836 122 F HN 0.270 nan 8.300 nan 0.000 0.290 123 D N 0.799 121.265 120.400 0.110 0.000 2.144 123 D HA -0.027 4.612 4.640 -0.002 0.000 0.200 123 D C 0.910 177.213 176.300 0.005 0.000 0.978 123 D CA 1.754 55.779 54.000 0.040 0.000 0.833 123 D CB 0.114 40.939 40.800 0.042 0.000 0.961 123 D HN 0.421 nan 8.370 nan 0.000 0.470 124 K N -0.530 119.916 120.400 0.077 0.000 2.571 124 K HA 0.194 4.513 4.320 -0.002 0.000 0.252 124 K C -1.784 174.980 176.600 0.273 0.000 0.956 124 K CA -0.532 55.763 56.287 0.013 0.000 0.822 124 K CB 1.080 33.535 32.500 -0.076 0.000 1.286 124 K HN -0.322 nan 8.250 nan 0.000 0.439 125 F N 3.711 123.599 119.950 -0.102 0.000 2.436 125 F HA 0.488 5.014 4.527 -0.002 0.000 0.340 125 F C -0.389 175.328 175.800 -0.139 0.000 1.113 125 F CA -1.096 56.911 58.000 0.012 0.000 1.022 125 F CB 0.898 39.929 39.000 0.051 0.000 1.128 125 F HN 0.331 nan 8.300 nan 0.000 0.466 126 F N 4.686 124.769 119.950 0.221 0.000 2.404 126 F HA 0.536 5.062 4.527 -0.002 0.000 0.354 126 F C 0.387 176.220 175.800 0.055 0.000 1.122 126 F CA -0.819 57.259 58.000 0.129 0.000 1.080 126 F CB 1.110 40.155 39.000 0.075 0.000 1.131 126 F HN 0.276 nan 8.300 nan 0.000 0.471 127 I N -0.191 120.436 120.570 0.094 0.000 2.693 127 I HA 0.875 5.043 4.170 -0.002 0.000 0.303 127 I C -1.422 174.619 176.117 -0.126 0.000 1.025 127 I CA -0.570 60.678 61.300 -0.085 0.000 1.086 127 I CB 2.309 40.136 38.000 -0.288 0.000 1.268 127 I HN 0.420 nan 8.210 nan 0.000 0.440 128 D N 2.083 122.440 120.400 -0.072 0.000 2.694 128 D HA 0.425 5.064 4.640 -0.002 0.000 0.260 128 D C -1.927 174.408 176.300 0.058 0.000 1.250 128 D CA -0.305 53.755 54.000 0.100 0.000 0.763 128 D CB 1.660 42.545 40.800 0.142 0.000 1.311 128 D HN 0.544 nan 8.370 nan 0.000 0.420 129 Y N 0.499 120.969 120.300 0.283 0.000 2.419 129 Y HA 0.661 5.210 4.550 -0.002 0.000 0.328 129 Y C 0.078 176.084 175.900 0.177 0.000 1.162 129 Y CA -0.568 57.669 58.100 0.228 0.000 1.174 129 Y CB 1.477 40.052 38.460 0.193 0.000 1.228 129 Y HN 0.199 nan 8.280 nan 0.000 0.473 130 I N 1.942 122.720 120.570 0.347 0.000 2.498 130 I HA 0.713 4.881 4.170 -0.002 0.000 0.290 130 I C 0.075 176.259 176.117 0.113 0.000 1.032 130 I CA -0.192 61.203 61.300 0.159 0.000 1.073 130 I CB 1.791 39.804 38.000 0.021 0.000 1.251 130 I HN 0.800 nan 8.210 nan 0.000 0.426 131 G N 6.192 114.979 108.800 -0.022 0.000 2.359 131 G HA2 0.100 4.059 3.960 -0.002 0.000 0.303 131 G HA3 0.100 4.059 3.960 -0.002 0.000 0.303 131 G C -3.250 171.466 174.900 -0.307 0.000 1.293 131 G CA -1.000 43.893 45.100 -0.345 0.000 0.964 131 G HN 0.372 nan 8.290 nan 0.000 0.531 132 P HA 0.620 nan 4.420 nan 0.000 0.272 132 P C -0.171 176.885 177.300 -0.406 0.000 1.230 132 P CA -0.290 62.323 63.100 -0.811 0.000 0.788 132 P CB 0.649 32.092 31.700 -0.429 0.000 0.949 133 L N 1.320 122.351 121.223 -0.320 0.000 2.271 133 L HA 0.560 4.899 4.340 -0.002 0.000 0.265 133 L C -2.309 174.590 176.870 0.050 0.000 1.013 133 L CA -2.718 52.021 54.840 -0.169 0.000 0.820 133 L CB 1.191 43.021 42.059 -0.383 0.000 1.352 133 L HN 0.156 nan 8.230 nan 0.000 0.443 134 P HA 0.116 nan 4.420 nan 0.000 0.268 134 P C -2.516 175.001 177.300 0.361 0.000 1.204 134 P CA -0.836 62.388 63.100 0.207 0.000 0.768 134 P CB -0.202 31.618 31.700 0.200 0.000 0.842 135 P HA -0.006 nan 4.420 nan 0.000 0.262 135 P C -0.295 177.052 177.300 0.079 0.000 1.182 135 P CA 0.714 63.911 63.100 0.161 0.000 0.761 135 P CB 0.333 32.073 31.700 0.066 0.000 0.795 136 S N 3.486 119.136 115.700 -0.085 0.000 2.774 136 S HA 0.144 4.613 4.470 -0.002 0.000 0.297 136 S C -0.178 174.246 174.600 -0.293 0.000 1.143 136 S CA -0.404 57.567 58.200 -0.382 0.000 1.090 136 S CB -0.132 62.370 63.200 -1.163 0.000 1.019 136 S HN 0.478 nan 8.310 nan 0.000 0.482 137 Q N 2.748 122.414 119.800 -0.224 0.000 2.475 137 Q HA -0.228 4.111 4.340 -0.002 0.000 0.280 137 Q C 0.922 176.798 176.000 -0.206 0.000 1.234 137 Q CA 1.068 56.726 55.803 -0.242 0.000 0.873 137 Q CB -2.219 26.219 28.738 -0.500 0.000 1.256 137 Q HN 1.764 nan 8.270 nan 0.000 0.475 138 G N -1.550 107.142 108.800 -0.179 0.000 2.176 138 G HA2 -0.340 3.619 3.960 -0.002 0.000 0.253 138 G HA3 -0.340 3.619 3.960 -0.002 0.000 0.253 138 G C -0.242 174.471 174.900 -0.311 0.000 0.979 138 G CA 0.424 45.373 45.100 -0.252 0.000 0.641 138 G HN 0.370 nan 8.290 nan 0.000 0.530 139 Y N -0.997 119.287 120.300 -0.027 0.000 2.387 139 Y HA 0.712 5.262 4.550 -0.001 0.000 0.330 139 Y C 1.391 177.491 175.900 0.333 0.000 1.133 139 Y CA -0.726 57.461 58.100 0.145 0.000 1.152 139 Y CB 1.526 40.073 38.460 0.145 0.000 1.215 139 Y HN -0.042 nan 8.280 nan 0.000 0.466 140 L N 0.739 122.324 121.223 0.604 0.000 2.803 140 L HA 0.285 4.623 4.340 -0.002 0.000 0.246 140 L C -0.869 176.111 176.870 0.183 0.000 1.100 140 L CA 0.017 55.101 54.840 0.406 0.000 0.919 140 L CB 0.541 42.740 42.059 0.234 0.000 1.285 140 L HN 0.557 nan 8.230 nan 0.000 0.522 141 Y N -1.105 119.430 120.300 0.391 0.000 2.633 141 Y HA 0.627 5.176 4.550 -0.003 0.000 0.339 141 Y C -0.411 175.681 175.900 0.320 0.000 1.045 141 Y CA -1.093 57.163 58.100 0.260 0.000 1.098 141 Y CB 2.224 40.819 38.460 0.224 0.000 1.296 141 Y HN -0.490 nan 8.280 nan 0.000 0.494 142 V N 2.700 122.857 119.914 0.404 0.000 2.525 142 V HA 0.297 4.416 4.120 -0.002 0.000 0.299 142 V C -1.061 175.196 176.094 0.272 0.000 1.034 142 V CA -0.736 61.734 62.300 0.283 0.000 0.863 142 V CB 1.766 33.623 31.823 0.057 0.000 0.999 142 V HN 0.500 nan 8.190 nan 0.000 0.423 143 L N 6.524 127.860 121.223 0.188 0.000 2.305 143 L HA 0.627 4.965 4.340 -0.002 0.000 0.281 143 L C -0.365 176.520 176.870 0.024 0.000 1.085 143 L CA 0.431 55.204 54.840 -0.113 0.000 0.813 143 L CB 1.443 43.418 42.059 -0.141 0.000 1.157 143 L HN 0.459 nan 8.230 nan 0.000 0.436 144 V N 5.974 125.876 119.914 -0.021 0.000 2.417 144 V HA 0.528 4.647 4.120 -0.002 0.000 0.291 144 V C -0.481 175.649 176.094 0.061 0.000 1.024 144 V CA -0.639 61.677 62.300 0.026 0.000 0.861 144 V CB 1.757 33.588 31.823 0.013 0.000 0.985 144 V HN 0.548 nan 8.190 nan 0.000 0.436 145 V N 5.508 125.500 119.914 0.130 0.000 2.487 145 V HA 0.604 4.723 4.120 -0.002 0.000 0.298 145 V C -0.449 175.756 176.094 0.185 0.000 1.028 145 V CA -0.601 61.795 62.300 0.160 0.000 0.860 145 V CB 2.022 33.952 31.823 0.179 0.000 0.991 145 V HN 0.582 nan 8.190 nan 0.000 0.427 146 V N 3.107 123.116 119.914 0.159 0.000 2.525 146 V HA 0.348 4.467 4.120 -0.002 0.000 0.299 146 V C -0.495 175.732 176.094 0.223 0.000 1.034 146 V CA -0.668 61.720 62.300 0.146 0.000 0.863 146 V CB 2.038 33.913 31.823 0.086 0.000 0.999 146 V HN 0.993 nan 8.190 nan 0.000 0.423 147 D N 3.557 124.081 120.400 0.206 0.000 2.390 147 D HA 0.345 4.984 4.640 -0.002 0.000 0.249 147 D C 1.317 177.793 176.300 0.293 0.000 1.144 147 D CA 0.860 55.044 54.000 0.306 0.000 0.880 147 D CB 1.892 42.881 40.800 0.315 0.000 1.182 147 D HN 0.574 nan 8.370 nan 0.000 0.451 148 G N 3.549 112.592 108.800 0.405 0.000 2.404 148 G HA2 -0.256 3.703 3.960 -0.002 0.000 0.215 148 G HA3 -0.256 3.703 3.960 -0.002 0.000 0.215 148 G C 1.312 176.312 174.900 0.166 0.000 1.174 148 G CA 0.377 45.700 45.100 0.372 0.000 0.780 148 G HN 0.533 nan 8.290 nan 0.000 0.537 149 M N 1.735 121.414 119.600 0.132 0.000 2.099 149 M HA -0.070 4.409 4.480 -0.002 0.000 0.262 149 M C 2.654 178.962 176.300 0.013 0.000 1.067 149 M CA 2.364 57.693 55.300 0.048 0.000 1.124 149 M CB -0.912 31.695 32.600 0.011 0.000 1.353 149 M HN 0.393 nan 8.290 nan 0.000 0.410 150 T N -3.482 111.075 114.554 0.007 0.000 3.051 150 T HA 0.267 4.616 4.350 -0.002 0.000 0.255 150 T C 1.454 176.155 174.700 0.002 0.000 1.085 150 T CA 0.996 63.086 62.100 -0.017 0.000 1.109 150 T CB -0.200 68.628 68.868 -0.066 0.000 0.921 150 T HN 0.629 nan 8.240 nan 0.000 0.488 151 G N 0.989 109.799 108.800 0.016 0.000 2.162 151 G HA2 -0.257 3.701 3.960 -0.002 0.000 0.260 151 G HA3 -0.257 3.701 3.960 -0.002 0.000 0.260 151 G C -0.087 174.771 174.900 -0.070 0.000 0.976 151 G CA 0.040 45.121 45.100 -0.030 0.000 0.655 151 G HN 0.648 nan 8.290 nan 0.000 0.533 152 F N 2.156 121.974 119.950 -0.221 0.000 2.518 152 F HA 0.502 5.027 4.527 -0.002 0.000 0.359 152 F C 0.853 176.366 175.800 -0.478 0.000 1.118 152 F CA 1.088 58.838 58.000 -0.418 0.000 1.287 152 F CB 0.919 39.564 39.000 -0.593 0.000 1.132 152 F HN 0.023 nan 8.300 nan 0.000 0.587 153 T N 5.683 119.724 114.554 -0.855 0.000 2.829 153 T HA 0.293 4.641 4.350 -0.002 0.000 0.280 153 T C -1.062 173.275 174.700 -0.605 0.000 0.999 153 T CA -0.441 61.359 62.100 -0.499 0.000 0.983 153 T CB 0.851 69.484 68.868 -0.391 0.000 0.968 153 T HN 0.437 nan 8.240 nan 0.000 0.446 154 W N 3.112 124.338 121.300 -0.123 0.000 2.666 154 W HA 0.620 5.278 4.660 -0.003 0.000 0.334 154 W C -1.075 175.256 176.519 -0.314 0.000 1.051 154 W CA -0.900 56.331 57.345 -0.190 0.000 1.224 154 W CB 1.473 30.898 29.460 -0.058 0.000 1.405 154 W HN 0.326 nan 8.180 nan 0.000 0.513 155 L N 3.014 124.061 121.223 -0.293 0.000 2.365 155 L HA 0.499 4.838 4.340 -0.002 0.000 0.273 155 L C -1.360 175.169 176.870 -0.568 0.000 1.000 155 L CA -1.077 53.590 54.840 -0.288 0.000 0.819 155 L CB 1.473 43.433 42.059 -0.165 0.000 1.284 155 L HN 0.254 nan 8.230 nan 0.000 0.418 156 Y N 2.681 123.041 120.300 0.099 0.000 2.361 156 Y HA 0.397 4.946 4.550 -0.003 0.000 0.337 156 Y C -2.269 173.724 175.900 0.155 0.000 0.965 156 Y CA -2.636 55.525 58.100 0.102 0.000 1.091 156 Y CB 1.769 40.290 38.460 0.101 0.000 1.182 156 Y HN 0.349 nan 8.280 nan 0.000 0.450 157 P HA 0.115 nan 4.420 nan 0.000 0.276 157 P C -0.316 177.237 177.300 0.421 0.000 1.235 157 P CA 0.028 63.294 63.100 0.278 0.000 0.772 157 P CB 1.428 33.023 31.700 -0.174 0.000 0.871 158 T N -0.373 114.557 114.554 0.626 0.000 2.888 158 T HA 0.422 4.771 4.350 -0.002 0.000 0.288 158 T C 0.718 175.785 174.700 0.612 0.000 1.063 158 T CA -0.822 61.640 62.100 0.603 0.000 1.010 158 T CB 1.852 70.991 68.868 0.451 0.000 1.214 158 T HN 0.215 nan 8.240 nan 0.000 0.533 159 K N -0.071 120.530 120.400 0.335 0.000 2.358 159 K HA 0.586 4.905 4.320 -0.002 0.000 0.197 159 K C 0.308 177.001 176.600 0.156 0.000 1.025 159 K CA -0.051 56.358 56.287 0.204 0.000 1.104 159 K CB 0.771 33.279 32.500 0.013 0.000 0.855 159 K HN 0.778 nan 8.250 nan 0.000 0.531 160 A N 1.613 124.416 122.820 -0.030 0.000 2.594 160 A HA 0.324 4.643 4.320 -0.002 0.000 0.296 160 A C -2.867 174.214 177.584 -0.839 0.000 1.056 160 A CA -1.059 50.719 52.037 -0.432 0.000 0.693 160 A CB 1.061 19.915 19.000 -0.243 0.000 1.278 160 A HN -0.156 nan 8.150 nan 0.000 0.408 161 P HA 0.191 nan 4.420 nan 0.000 0.218 161 P C -0.007 176.780 177.300 -0.855 0.000 1.793 161 P CA 0.258 62.410 63.100 -1.580 0.000 0.941 161 P CB -0.409 30.438 31.700 -1.423 0.000 1.919 162 S N -1.538 113.847 115.700 -0.525 0.000 2.722 162 S HA 0.365 4.834 4.470 -0.002 0.000 0.292 162 S C 1.344 175.827 174.600 -0.196 0.000 1.135 162 S CA -0.370 57.648 58.200 -0.303 0.000 1.003 162 S CB 0.496 63.575 63.200 -0.202 0.000 1.067 162 S HN 0.005 nan 8.310 nan 0.000 0.546 163 T N 1.711 116.177 114.554 -0.147 0.000 2.746 163 T HA -0.145 4.204 4.350 -0.002 0.000 0.267 163 T C 2.183 176.863 174.700 -0.033 0.000 1.039 163 T CA 1.898 63.955 62.100 -0.072 0.000 1.142 163 T CB -0.666 68.202 68.868 0.001 0.000 0.866 163 T HN 0.773 nan 8.240 nan 0.000 0.444 164 S N 1.658 117.335 115.700 -0.038 0.000 2.353 164 S HA -0.130 4.339 4.470 -0.002 0.000 0.222 164 S C 2.402 176.991 174.600 -0.018 0.000 1.035 164 S CA 1.523 59.709 58.200 -0.023 0.000 1.025 164 S CB -0.604 62.584 63.200 -0.020 0.000 0.902 164 S HN 0.500 nan 8.310 nan 0.000 0.440 165 A N 0.485 123.300 122.820 -0.008 0.000 1.969 165 A HA 0.016 4.335 4.320 -0.002 0.000 0.218 165 A C 2.383 180.015 177.584 0.080 0.000 1.169 165 A CA 2.039 54.108 52.037 0.054 0.000 0.635 165 A CB -1.444 17.597 19.000 0.068 0.000 0.810 165 A HN 0.641 nan 8.150 nan 0.000 0.445 166 T N -0.510 114.084 114.554 0.067 0.000 2.737 166 T HA -0.099 4.250 4.350 -0.002 0.000 0.265 166 T C 1.882 176.493 174.700 -0.148 0.000 1.038 166 T CA 1.508 63.621 62.100 0.022 0.000 1.144 166 T CB -0.412 68.445 68.868 -0.017 0.000 0.866 166 T HN 0.134 nan 8.240 nan 0.000 0.434 167 V N 1.348 121.139 119.914 -0.204 0.000 2.343 167 V HA -0.182 3.936 4.120 -0.002 0.000 0.247 167 V C 2.546 178.496 176.094 -0.240 0.000 1.051 167 V CA 1.617 63.650 62.300 -0.445 0.000 1.036 167 V CB -0.476 31.125 31.823 -0.369 0.000 0.654 167 V HN 0.415 nan 8.190 nan 0.000 0.451 168 K N -0.335 120.003 120.400 -0.103 0.000 2.009 168 K HA -0.174 4.145 4.320 -0.002 0.000 0.210 168 K C 2.455 179.003 176.600 -0.087 0.000 1.049 168 K CA 1.918 58.181 56.287 -0.040 0.000 0.929 168 K CB -0.257 32.253 32.500 0.016 0.000 0.714 168 K HN 0.399 nan 8.250 nan 0.000 0.440 169 S N 1.038 116.659 115.700 -0.132 0.000 2.355 169 S HA -0.039 4.430 4.470 -0.002 0.000 0.222 169 S C 1.813 176.110 174.600 -0.503 0.000 1.031 169 S CA 0.874 58.876 58.200 -0.331 0.000 0.993 169 S CB -0.128 62.938 63.200 -0.223 0.000 0.859 169 S HN 0.223 nan 8.310 nan 0.000 0.453 170 L N 1.731 122.769 121.223 -0.309 0.000 2.265 170 L HA -0.094 4.245 4.340 -0.002 0.000 0.215 170 L C 2.019 178.902 176.870 0.022 0.000 1.117 170 L CA 0.641 55.379 54.840 -0.171 0.000 0.782 170 L CB -0.630 41.328 42.059 -0.168 0.000 0.914 170 L HN 0.269 nan 8.230 nan 0.000 0.441 171 N N -0.197 118.517 118.700 0.023 0.000 2.188 171 N HA -0.130 4.609 4.740 -0.002 0.000 0.184 171 N C 1.884 177.409 175.510 0.025 0.000 1.018 171 N CA 1.098 54.224 53.050 0.127 0.000 0.858 171 N CB -0.271 38.289 38.487 0.123 0.000 0.989 171 N HN 0.089 nan 8.380 nan 0.000 0.426 172 V N 1.361 121.229 119.914 -0.076 0.000 2.237 172 V HA -0.199 3.920 4.120 -0.002 0.000 0.245 172 V C 2.403 178.464 176.094 -0.055 0.000 1.046 172 V CA 1.266 63.529 62.300 -0.061 0.000 1.007 172 V CB -0.751 31.019 31.823 -0.088 0.000 0.638 172 V HN 0.202 nan 8.190 nan 0.000 0.445 173 L N 1.223 122.346 121.223 -0.166 0.000 2.012 173 L HA -0.182 4.157 4.340 -0.002 0.000 0.210 173 L C 2.520 179.343 176.870 -0.078 0.000 1.073 173 L CA 2.868 57.633 54.840 -0.125 0.000 0.748 173 L CB -1.105 40.842 42.059 -0.186 0.000 0.891 173 L HN 0.622 nan 8.230 nan 0.000 0.431 174 T N -3.690 110.859 114.554 -0.008 0.000 3.160 174 T HA -0.015 4.334 4.350 -0.002 0.000 0.257 174 T C 1.650 176.320 174.700 -0.050 0.000 1.147 174 T CA 0.677 62.768 62.100 -0.015 0.000 1.064 174 T CB -0.728 68.173 68.868 0.055 0.000 0.949 174 T HN 0.523 nan 8.240 nan 0.000 0.526 175 S N -0.193 115.492 115.700 -0.024 0.000 2.575 175 S HA 0.290 4.758 4.470 -0.002 0.000 0.215 175 S C 1.523 176.109 174.600 -0.024 0.000 0.966 175 S CA -0.381 57.805 58.200 -0.023 0.000 0.911 175 S CB -0.512 62.691 63.200 0.006 0.000 0.780 175 S HN 0.556 nan 8.310 nan 0.000 0.514 176 I N 0.914 121.465 120.570 -0.032 0.000 2.899 176 I HA 0.465 4.634 4.170 -0.002 0.000 0.257 176 I C 0.981 177.039 176.117 -0.099 0.000 1.115 176 I CA 0.508 61.798 61.300 -0.016 0.000 1.451 176 I CB 0.457 38.492 38.000 0.059 0.000 1.251 176 I HN 0.420 nan 8.210 nan 0.000 0.456 177 A N 0.714 123.430 122.820 -0.173 0.000 2.574 177 A HA 0.729 5.047 4.320 -0.002 0.000 0.297 177 A C -1.246 176.129 177.584 -0.348 0.000 1.062 177 A CA -0.377 51.429 52.037 -0.385 0.000 0.686 177 A CB 1.206 19.809 19.000 -0.662 0.000 1.285 177 A HN 0.081 nan 8.150 nan 0.000 0.403 178 I N 3.112 123.410 120.570 -0.452 0.000 2.378 178 I HA 0.422 4.590 4.170 -0.002 0.000 0.291 178 I C -2.109 173.698 176.117 -0.518 0.000 0.992 178 I CA -2.004 59.057 61.300 -0.398 0.000 1.154 178 I CB 2.280 40.090 38.000 -0.317 0.000 1.315 178 I HN 0.475 nan 8.210 nan 0.000 0.448 179 P HA 0.265 nan 4.420 nan 0.000 0.281 179 P C -0.251 176.811 177.300 -0.396 0.000 1.249 179 P CA -0.572 62.063 63.100 -0.775 0.000 0.810 179 P CB 1.530 32.423 31.700 -1.345 0.000 1.008 180 K N 0.224 120.471 120.400 -0.254 0.000 2.057 180 K HA 0.060 4.379 4.320 -0.002 0.000 0.206 180 K C 0.422 176.943 176.600 -0.131 0.000 1.050 180 K CA 1.066 57.258 56.287 -0.159 0.000 0.935 180 K CB -0.020 32.422 32.500 -0.096 0.000 0.715 180 K HN 0.265 nan 8.250 nan 0.000 0.439 181 V N 1.571 121.397 119.914 -0.147 0.000 2.760 181 V HA 0.324 4.443 4.120 -0.002 0.000 0.309 181 V C -0.756 175.249 176.094 -0.148 0.000 1.077 181 V CA -0.788 61.455 62.300 -0.096 0.000 0.910 181 V CB 2.168 33.968 31.823 -0.038 0.000 1.008 181 V HN 0.068 nan 8.190 nan 0.000 0.424 182 I N 3.498 123.985 120.570 -0.138 0.000 2.354 182 I HA 0.426 4.594 4.170 -0.002 0.000 0.292 182 I C -0.408 175.574 176.117 -0.224 0.000 0.989 182 I CA -0.462 60.770 61.300 -0.114 0.000 1.188 182 I CB 1.334 39.336 38.000 0.003 0.000 1.342 182 I HN 0.731 nan 8.210 nan 0.000 0.457 183 H N 5.453 124.291 119.070 -0.387 0.000 2.458 183 H HA 0.658 5.213 4.556 -0.002 0.000 0.330 183 H C -0.551 174.636 175.328 -0.236 0.000 1.111 183 H CA -0.210 55.609 56.048 -0.382 0.000 1.245 183 H CB 1.190 30.601 29.762 -0.585 0.000 1.456 183 H HN 0.661 nan 8.280 nan 0.000 0.488 184 S N 2.681 118.031 115.700 -0.584 0.000 2.625 184 S HA 0.269 4.738 4.470 -0.002 0.000 0.271 184 S C -0.940 173.609 174.600 -0.085 0.000 1.161 184 S CA -0.924 57.142 58.200 -0.223 0.000 0.820 184 S CB 1.353 64.317 63.200 -0.393 0.000 1.137 184 S HN 0.782 nan 8.310 nan 0.000 0.470 185 D N 0.321 120.833 120.400 0.188 0.000 2.356 185 D HA 0.121 4.760 4.640 -0.002 0.000 0.258 185 D C 0.126 176.624 176.300 0.329 0.000 1.279 185 D CA -0.267 53.871 54.000 0.231 0.000 1.016 185 D CB -0.060 40.862 40.800 0.203 0.000 1.107 185 D HN 0.624 nan 8.370 nan 0.000 0.544 186 Q N -0.566 119.330 119.800 0.159 0.000 2.399 186 Q HA 0.287 4.626 4.340 -0.002 0.000 0.307 186 Q C 0.440 176.433 176.000 -0.012 0.000 0.933 186 Q CA -0.408 55.422 55.803 0.044 0.000 0.995 186 Q CB 0.455 29.123 28.738 -0.117 0.000 1.191 186 Q HN 0.533 nan 8.270 nan 0.000 0.426 187 G N 0.232 109.069 108.800 0.062 0.000 2.559 187 G HA2 0.143 4.102 3.960 -0.002 0.000 0.235 187 G HA3 0.143 4.102 3.960 -0.002 0.000 0.235 187 G C 0.988 175.725 174.900 -0.271 0.000 1.266 187 G CA 0.264 45.261 45.100 -0.171 0.000 0.847 187 G HN 0.379 nan 8.290 nan 0.000 0.583 188 A N 2.100 124.748 122.820 -0.287 0.000 1.883 188 A HA 0.079 4.397 4.320 -0.002 0.000 0.217 188 A C 2.804 180.220 177.584 -0.280 0.000 1.186 188 A CA 2.565 54.460 52.037 -0.237 0.000 0.624 188 A CB -0.826 18.050 19.000 -0.207 0.000 0.822 188 A HN 1.476 nan 8.150 nan 0.000 0.444 189 A N -1.282 121.252 122.820 -0.476 0.000 2.024 189 A HA 0.006 4.325 4.320 -0.002 0.000 0.220 189 A C 1.704 179.030 177.584 -0.430 0.000 1.164 189 A CA 1.679 53.417 52.037 -0.498 0.000 0.643 189 A CB -0.650 17.962 19.000 -0.645 0.000 0.806 189 A HN 0.518 nan 8.150 nan 0.000 0.451 190 F N -0.305 119.549 119.950 -0.159 0.000 2.714 190 F HA 0.093 4.619 4.527 -0.002 0.000 0.294 190 F C 2.274 178.218 175.800 0.240 0.000 1.120 190 F CA 1.078 59.002 58.000 -0.127 0.000 1.398 190 F CB -0.804 38.197 39.000 0.003 0.000 1.120 190 F HN 0.245 nan 8.300 nan 0.000 0.589 191 T N -2.847 111.809 114.554 0.170 0.000 3.069 191 T HA 0.123 4.472 4.350 -0.002 0.000 0.252 191 T C 0.887 175.617 174.700 0.051 0.000 1.053 191 T CA 0.140 62.249 62.100 0.015 0.000 0.964 191 T CB -0.726 67.990 68.868 -0.254 0.000 1.005 191 T HN 0.112 nan 8.240 nan 0.000 0.532 192 S N 2.035 117.790 115.700 0.091 0.000 2.573 192 S HA 0.162 4.631 4.470 -0.002 0.000 0.277 192 S C 1.586 176.274 174.600 0.147 0.000 1.346 192 S CA -0.064 58.187 58.200 0.086 0.000 1.034 192 S CB 1.084 64.325 63.200 0.069 0.000 0.879 192 S HN 0.478 nan 8.310 nan 0.000 0.528 193 S N 1.776 117.533 115.700 0.095 0.000 2.428 193 S HA -0.101 4.367 4.470 -0.002 0.000 0.230 193 S C 1.649 176.320 174.600 0.117 0.000 1.014 193 S CA 0.969 59.227 58.200 0.096 0.000 0.957 193 S CB -1.376 61.857 63.200 0.055 0.000 0.784 193 S HN 0.822 nan 8.310 nan 0.000 0.499 194 T N 2.002 116.630 114.554 0.124 0.000 2.622 194 T HA -0.071 4.278 4.350 -0.002 0.000 0.266 194 T C 1.297 176.128 174.700 0.219 0.000 1.047 194 T CA 1.526 63.711 62.100 0.142 0.000 1.159 194 T CB -0.761 68.179 68.868 0.120 0.000 0.863 194 T HN 0.419 nan 8.240 nan 0.000 0.422 195 F N 2.180 122.198 119.950 0.112 0.000 2.202 195 F HA -0.032 4.493 4.527 -0.002 0.000 0.301 195 F C 2.447 178.395 175.800 0.246 0.000 1.082 195 F CA 0.701 58.801 58.000 0.167 0.000 1.313 195 F CB -0.644 38.449 39.000 0.155 0.000 1.024 195 F HN 0.154 nan 8.300 nan 0.000 0.495 196 A N -0.165 122.776 122.820 0.202 0.000 1.898 196 A HA -0.144 4.174 4.320 -0.002 0.000 0.216 196 A C 2.189 179.787 177.584 0.024 0.000 1.181 196 A CA 1.566 53.658 52.037 0.091 0.000 0.620 196 A CB -0.653 18.423 19.000 0.126 0.000 0.819 196 A HN 0.347 nan 8.150 nan 0.000 0.442 197 E N -0.920 119.316 120.200 0.061 0.000 2.038 197 E HA -0.251 4.098 4.350 -0.002 0.000 0.195 197 E C 1.698 178.304 176.600 0.010 0.000 1.000 197 E CA 1.450 57.871 56.400 0.035 0.000 0.803 197 E CB -0.628 29.108 29.700 0.061 0.000 0.750 197 E HN 0.853 nan 8.360 nan 0.000 0.448 198 W N 1.566 122.776 121.300 -0.149 0.000 2.318 198 W HA -0.279 4.380 4.660 -0.001 0.000 0.313 198 W C 2.427 178.787 176.519 -0.266 0.000 1.221 198 W CA 2.925 60.155 57.345 -0.192 0.000 1.266 198 W CB -0.447 28.884 29.460 -0.214 0.000 1.150 198 W HN 0.086 nan 8.180 nan 0.000 0.496 199 A N 0.160 122.846 122.820 -0.223 0.000 1.898 199 A HA -0.207 4.111 4.320 -0.002 0.000 0.216 199 A C 2.048 179.411 177.584 -0.369 0.000 1.181 199 A CA 1.947 53.726 52.037 -0.430 0.000 0.620 199 A CB -1.006 17.819 19.000 -0.291 0.000 0.819 199 A HN 0.394 nan 8.150 nan 0.000 0.442 200 K N -0.181 120.083 120.400 -0.227 0.000 2.063 200 K HA -0.204 4.115 4.320 -0.002 0.000 0.208 200 K C 1.893 178.370 176.600 -0.205 0.000 1.048 200 K CA 1.734 57.920 56.287 -0.170 0.000 0.928 200 K CB -0.188 32.255 32.500 -0.096 0.000 0.713 200 K HN 0.608 nan 8.250 nan 0.000 0.442 201 E N -0.107 119.947 120.200 -0.244 0.000 2.118 201 E HA -0.180 4.169 4.350 -0.002 0.000 0.195 201 E C 1.655 178.066 176.600 -0.314 0.000 0.992 201 E CA 1.219 57.470 56.400 -0.249 0.000 0.804 201 E CB 0.111 29.656 29.700 -0.258 0.000 0.741 201 E HN 0.219 nan 8.360 nan 0.000 0.458 202 R N -0.919 119.306 120.500 -0.459 0.000 2.334 202 R HA 0.116 4.454 4.340 -0.002 0.000 0.220 202 R C 0.764 176.863 176.300 -0.335 0.000 0.917 202 R CA 0.451 56.279 56.100 -0.455 0.000 1.073 202 R CB 0.734 30.614 30.300 -0.700 0.000 1.056 202 R HN 0.198 nan 8.270 nan 0.000 0.506 203 G N 1.582 110.222 108.800 -0.267 0.000 2.198 203 G HA2 -0.280 3.679 3.960 -0.002 0.000 0.260 203 G HA3 -0.280 3.679 3.960 -0.002 0.000 0.260 203 G C 0.051 174.839 174.900 -0.186 0.000 1.025 203 G CA -0.040 44.947 45.100 -0.190 0.000 0.769 203 G HN 0.279 nan 8.290 nan 0.000 0.507 204 I N 0.638 121.066 120.570 -0.237 0.000 2.315 204 I HA 0.264 4.433 4.170 -0.002 0.000 0.291 204 I C 0.744 176.781 176.117 -0.134 0.000 1.006 204 I CA -1.060 60.115 61.300 -0.207 0.000 1.265 204 I CB 0.933 38.764 38.000 -0.282 0.000 1.387 204 I HN 0.269 nan 8.210 nan 0.000 0.475 205 H N 7.074 126.052 119.070 -0.154 0.000 2.767 205 H HA 0.341 4.896 4.556 -0.002 0.000 0.316 205 H C -0.803 174.438 175.328 -0.146 0.000 1.059 205 H CA -0.048 55.925 56.048 -0.124 0.000 1.461 205 H CB 0.658 30.360 29.762 -0.100 0.000 1.475 205 H HN 0.451 nan 8.280 nan 0.000 0.531 206 L N 4.872 125.658 121.223 -0.728 0.000 2.350 206 L HA 0.317 4.656 4.340 -0.002 0.000 0.275 206 L C 0.188 176.538 176.870 -0.866 0.000 1.099 206 L CA -0.207 54.244 54.840 -0.648 0.000 0.808 206 L CB 1.169 42.981 42.059 -0.411 0.000 1.149 206 L HN 0.732 nan 8.230 nan 0.000 0.442 207 E N 2.607 122.311 120.200 -0.826 0.000 2.263 207 E HA 0.457 4.805 4.350 -0.002 0.000 0.268 207 E C -1.840 174.215 176.600 -0.910 0.000 0.884 207 E CA -0.589 55.453 56.400 -0.596 0.000 0.766 207 E CB 1.699 31.310 29.700 -0.149 0.000 1.196 207 E HN 0.258 nan 8.360 nan 0.000 0.416 208 F N 1.688 121.543 119.950 -0.158 0.000 2.495 208 F HA 0.290 4.816 4.527 -0.002 0.000 0.327 208 F C 0.585 176.323 175.800 -0.104 0.000 1.103 208 F CA -0.818 57.068 58.000 -0.191 0.000 0.949 208 F CB 1.984 40.947 39.000 -0.061 0.000 1.142 208 F HN 0.285 nan 8.300 nan 0.000 0.457 209 S N 0.352 116.090 115.700 0.063 0.000 2.565 209 S HA 0.347 4.816 4.470 -0.002 0.000 0.276 209 S C 0.200 174.918 174.600 0.197 0.000 1.326 209 S CA -0.720 57.618 58.200 0.231 0.000 1.045 209 S CB 0.728 64.124 63.200 0.328 0.000 0.918 209 S HN 0.793 nan 8.310 nan 0.000 0.505 210 T N 0.634 115.309 114.554 0.202 0.000 2.937 210 T HA 0.301 4.649 4.350 -0.002 0.000 0.316 210 T C -2.668 172.093 174.700 0.102 0.000 1.079 210 T CA -1.186 61.014 62.100 0.166 0.000 1.131 210 T CB -0.574 68.424 68.868 0.218 0.000 1.000 210 T HN 0.501 nan 8.240 nan 0.000 0.549 211 P HA 0.143 nan 4.420 nan 0.000 0.269 211 P C -0.069 177.090 177.300 -0.235 0.000 1.209 211 P CA -0.061 62.898 63.100 -0.235 0.000 0.776 211 P CB -0.179 31.320 31.700 -0.335 0.000 0.876 212 Y N -0.791 119.437 120.300 -0.120 0.000 4.893 212 Y HA -0.267 4.281 4.550 -0.002 0.000 0.257 212 Y C 0.713 176.441 175.900 -0.288 0.000 0.958 212 Y CA 1.281 59.244 58.100 -0.228 0.000 1.897 212 Y CB -2.562 35.704 38.460 -0.324 0.000 1.352 212 Y HN 0.551 nan 8.280 nan 0.000 0.499 213 H N -0.089 119.084 119.070 0.170 0.000 2.439 213 H HA 0.391 4.946 4.556 -0.002 0.000 0.239 213 H C -2.553 172.856 175.328 0.135 0.000 1.432 213 H CA -2.287 53.846 56.048 0.141 0.000 1.373 213 H CB 0.541 30.381 29.762 0.129 0.000 1.463 213 H HN 0.056 nan 8.280 nan 0.000 0.530 214 P HA 0.046 nan 4.420 nan 0.000 0.271 214 P C -0.303 177.109 177.300 0.186 0.000 1.233 214 P CA -0.158 63.067 63.100 0.208 0.000 0.764 214 P CB 0.568 32.365 31.700 0.162 0.000 0.825 215 Q N 1.518 121.448 119.800 0.217 0.000 2.309 215 Q HA 0.632 4.971 4.340 -0.002 0.000 0.270 215 Q C -0.416 175.601 176.000 0.028 0.000 1.023 215 Q CA -0.543 55.333 55.803 0.120 0.000 0.758 215 Q CB 1.731 30.544 28.738 0.125 0.000 1.247 215 Q HN 0.141 nan 8.270 nan 0.000 0.455 216 S N 1.574 117.212 115.700 -0.103 0.000 3.446 216 S HA 0.713 5.182 4.470 -0.002 0.000 0.177 216 S C -0.067 174.330 174.600 -0.337 0.000 0.834 216 S CA 0.127 58.108 58.200 -0.365 0.000 1.201 216 S CB 0.205 63.097 63.200 -0.514 0.000 0.765 216 S HN 0.885 nan 8.310 nan 0.000 0.761 217 S N -0.724 114.742 115.700 -0.389 0.000 2.615 217 S HA 0.621 5.090 4.470 -0.002 0.000 0.269 217 S C 0.900 175.383 174.600 -0.194 0.000 1.161 217 S CA -0.253 57.814 58.200 -0.222 0.000 0.817 217 S CB 0.804 63.888 63.200 -0.193 0.000 1.131 217 S HN 0.567 nan 8.310 nan 0.000 0.467 218 G N 1.354 110.080 108.800 -0.123 0.000 2.553 218 G HA2 -0.288 3.671 3.960 -0.002 0.000 0.218 218 G HA3 -0.288 3.671 3.960 -0.002 0.000 0.218 218 G C 1.131 175.956 174.900 -0.125 0.000 1.195 218 G CA 1.454 46.491 45.100 -0.104 0.000 0.779 218 G HN 0.885 nan 8.290 nan 0.000 0.577 219 K N -0.296 120.025 120.400 -0.130 0.000 2.044 219 K HA -0.095 4.224 4.320 -0.002 0.000 0.210 219 K C 2.644 179.143 176.600 -0.169 0.000 1.049 219 K CA 1.662 57.870 56.287 -0.133 0.000 0.927 219 K CB -0.322 32.112 32.500 -0.110 0.000 0.713 219 K HN 0.211 nan 8.250 nan 0.000 0.443 220 V N 1.339 121.100 119.914 -0.254 0.000 2.307 220 V HA -0.215 3.904 4.120 -0.002 0.000 0.245 220 V C 2.037 177.989 176.094 -0.237 0.000 1.045 220 V CA 1.929 64.035 62.300 -0.323 0.000 1.024 220 V CB -0.460 30.942 31.823 -0.701 0.000 0.651 220 V HN 0.395 nan 8.190 nan 0.000 0.449 221 E N -0.094 119.977 120.200 -0.215 0.000 2.070 221 E HA -0.250 4.099 4.350 -0.002 0.000 0.197 221 E C 2.505 179.042 176.600 -0.104 0.000 1.004 221 E CA 1.437 57.756 56.400 -0.135 0.000 0.805 221 E CB -0.197 29.439 29.700 -0.106 0.000 0.744 221 E HN 0.505 nan 8.360 nan 0.000 0.451 222 R N 0.602 121.038 120.500 -0.106 0.000 2.081 222 R HA -0.146 4.193 4.340 -0.002 0.000 0.235 222 R C 2.334 178.576 176.300 -0.097 0.000 1.131 222 R CA 1.251 57.297 56.100 -0.091 0.000 0.960 222 R CB -0.189 30.056 30.300 -0.091 0.000 0.856 222 R HN -0.085 nan 8.270 nan 0.000 0.436 223 K N 1.077 121.409 120.400 -0.114 0.000 2.026 223 K HA -0.094 4.225 4.320 -0.002 0.000 0.208 223 K C 1.655 178.193 176.600 -0.104 0.000 1.048 223 K CA 1.479 57.696 56.287 -0.117 0.000 0.929 223 K CB -0.295 32.128 32.500 -0.128 0.000 0.713 223 K HN 0.102 nan 8.250 nan 0.000 0.439 224 N N -0.068 118.575 118.700 -0.094 0.000 2.289 224 N HA -0.139 4.600 4.740 -0.002 0.000 0.184 224 N C 1.670 177.144 175.510 -0.059 0.000 1.016 224 N CA 1.266 54.275 53.050 -0.067 0.000 0.872 224 N CB -0.085 38.372 38.487 -0.050 0.000 0.973 224 N HN 0.279 nan 8.380 nan 0.000 0.433 225 S N 1.232 116.894 115.700 -0.063 0.000 2.345 225 S HA -0.116 4.353 4.470 -0.002 0.000 0.220 225 S C 1.312 175.875 174.600 -0.062 0.000 1.031 225 S CA 1.143 59.311 58.200 -0.054 0.000 0.996 225 S CB -0.141 63.028 63.200 -0.051 0.000 0.882 225 S HN 0.147 nan 8.310 nan 0.000 0.445 226 D N 1.403 121.758 120.400 -0.074 0.000 2.149 226 D HA -0.113 4.526 4.640 -0.002 0.000 0.194 226 D C 1.859 178.106 176.300 -0.090 0.000 1.001 226 D CA 1.407 55.358 54.000 -0.082 0.000 0.849 226 D CB -0.531 40.209 40.800 -0.099 0.000 0.939 226 D HN 0.480 nan 8.370 nan 0.000 0.449 227 I N 0.943 121.456 120.570 -0.095 0.000 2.099 227 I HA -0.289 3.880 4.170 -0.002 0.000 0.239 227 I C 2.363 178.428 176.117 -0.087 0.000 1.066 227 I CA 1.326 62.566 61.300 -0.099 0.000 1.324 227 I CB -0.174 37.769 38.000 -0.095 0.000 1.037 227 I HN -0.048 nan 8.210 nan 0.000 0.401 228 K N 0.361 120.719 120.400 -0.071 0.000 2.074 228 K HA -0.198 4.121 4.320 -0.002 0.000 0.209 228 K C 2.291 178.851 176.600 -0.067 0.000 1.048 228 K CA 1.420 57.667 56.287 -0.067 0.000 0.926 228 K CB -0.280 32.191 32.500 -0.047 0.000 0.713 228 K HN 0.336 nan 8.250 nan 0.000 0.444 229 R N 0.482 120.946 120.500 -0.059 0.000 2.073 229 R HA -0.069 4.269 4.340 -0.002 0.000 0.229 229 R C 2.398 178.665 176.300 -0.055 0.000 1.120 229 R CA 0.751 56.820 56.100 -0.051 0.000 0.967 229 R CB -0.432 29.841 30.300 -0.044 0.000 0.862 229 R HN 0.112 nan 8.270 nan 0.000 0.436 230 L N 1.442 122.625 121.223 -0.066 0.000 2.046 230 L HA -0.118 4.220 4.340 -0.002 0.000 0.208 230 L C 2.002 178.834 176.870 -0.063 0.000 1.077 230 L CA 1.512 56.312 54.840 -0.067 0.000 0.747 230 L CB -0.545 41.460 42.059 -0.090 0.000 0.896 230 L HN 0.109 nan 8.230 nan 0.000 0.432 231 L N -1.073 120.103 121.223 -0.079 0.000 1.956 231 L HA -0.294 4.044 4.340 -0.002 0.000 0.216 231 L C 2.384 179.210 176.870 -0.075 0.000 1.073 231 L CA 2.207 56.993 54.840 -0.090 0.000 0.762 231 L CB -1.221 40.754 42.059 -0.140 0.000 0.889 231 L HN 0.280 nan 8.230 nan 0.000 0.433 232 T N -0.691 113.818 114.554 -0.075 0.000 2.649 232 T HA -0.345 4.004 4.350 -0.002 0.000 0.268 232 T C 1.830 176.510 174.700 -0.032 0.000 1.036 232 T CA 2.079 64.145 62.100 -0.057 0.000 1.157 232 T CB -0.300 68.539 68.868 -0.049 0.000 0.861 232 T HN 0.259 nan 8.240 nan 0.000 0.445 233 K N 0.581 120.965 120.400 -0.028 0.000 2.063 233 K HA -0.020 4.298 4.320 -0.002 0.000 0.208 233 K C 2.162 178.762 176.600 0.000 0.000 1.048 233 K CA 1.210 57.489 56.287 -0.013 0.000 0.928 233 K CB -0.223 32.269 32.500 -0.014 0.000 0.713 233 K HN 0.326 nan 8.250 nan 0.000 0.442 234 L N 0.916 122.140 121.223 0.002 0.000 2.307 234 L HA -0.035 4.304 4.340 -0.002 0.000 0.211 234 L C 2.223 179.123 176.870 0.049 0.000 1.099 234 L CA 0.076 54.932 54.840 0.026 0.000 0.816 234 L CB -0.388 41.689 42.059 0.030 0.000 0.952 234 L HN 0.240 nan 8.230 nan 0.000 0.455 235 L N -0.340 120.906 121.223 0.038 0.000 2.083 235 L HA 0.012 4.351 4.340 -0.002 0.000 0.209 235 L C 1.263 178.166 176.870 0.056 0.000 1.083 235 L CA 0.714 55.593 54.840 0.065 0.000 0.752 235 L CB -1.512 40.552 42.059 0.008 0.000 0.899 235 L HN -0.014 nan 8.230 nan 0.000 0.433 236 V N -0.987 118.944 119.914 0.028 0.000 2.655 236 V HA 0.620 4.739 4.120 -0.002 0.000 0.300 236 V C 1.336 177.450 176.094 0.033 0.000 1.044 236 V CA 0.036 62.352 62.300 0.026 0.000 1.095 236 V CB -0.034 31.797 31.823 0.012 0.000 0.952 236 V HN 0.874 nan 8.190 nan 0.000 0.485 237 G N 4.554 113.374 108.800 0.034 0.000 2.527 237 G HA2 -0.253 3.705 3.960 -0.002 0.000 0.218 237 G HA3 -0.253 3.705 3.960 -0.002 0.000 0.218 237 G C 0.545 175.472 174.900 0.045 0.000 1.177 237 G CA 0.285 45.406 45.100 0.035 0.000 0.695 237 G HN 1.541 nan 8.290 nan 0.000 0.517 238 R N 0.266 120.802 120.500 0.061 0.000 2.674 238 R HA 0.425 4.764 4.340 -0.002 0.000 0.270 238 R C -2.069 174.302 176.300 0.118 0.000 1.492 238 R CA -0.861 55.285 56.100 0.076 0.000 1.624 238 R CB 1.582 31.925 30.300 0.072 0.000 1.307 238 R HN 0.297 nan 8.270 nan 0.000 0.683 239 P HA -0.099 nan 4.420 nan 0.000 0.239 239 P C 0.710 178.178 177.300 0.279 0.000 1.184 239 P CA 1.115 64.316 63.100 0.170 0.000 0.760 239 P CB 0.437 32.202 31.700 0.109 0.000 0.884 240 T N -2.798 111.870 114.554 0.190 0.000 3.043 240 T HA 0.230 4.578 4.350 -0.002 0.000 0.272 240 T C 1.358 176.059 174.700 0.002 0.000 0.990 240 T CA 0.475 62.642 62.100 0.112 0.000 0.897 240 T CB -0.340 68.563 68.868 0.058 0.000 1.111 240 T HN 0.049 nan 8.240 nan 0.000 0.529 241 K N 1.422 121.863 120.400 0.068 0.000 2.437 241 K HA 0.310 4.628 4.320 -0.002 0.000 0.205 241 K C 1.513 178.160 176.600 0.078 0.000 1.026 241 K CA -0.010 56.297 56.287 0.033 0.000 1.153 241 K CB -1.267 31.267 32.500 0.056 0.000 0.863 241 K HN 0.764 nan 8.250 nan 0.000 0.502 242 W N -1.434 119.919 121.300 0.088 0.000 2.436 242 W HA -0.166 4.493 4.660 -0.002 0.000 0.284 242 W C 1.545 178.104 176.519 0.067 0.000 1.225 242 W CA 0.772 58.154 57.345 0.062 0.000 1.271 242 W CB -0.701 28.785 29.460 0.044 0.000 1.114 242 W HN 0.380 nan 8.180 nan 0.000 0.559 243 Y N 3.163 123.180 120.300 -0.471 0.000 2.096 243 Y HA -0.329 4.220 4.550 -0.000 0.000 0.278 243 Y C 2.102 177.931 175.900 -0.117 0.000 1.192 243 Y CA 2.734 60.595 58.100 -0.397 0.000 1.143 243 Y CB -0.728 37.414 38.460 -0.530 0.000 0.963 243 Y HN -0.159 nan 8.280 nan 0.000 0.505 244 D N -0.113 120.311 120.400 0.041 0.000 2.310 244 D HA -0.093 4.546 4.640 -0.002 0.000 0.212 244 D C 1.809 178.095 176.300 -0.023 0.000 0.965 244 D CA 1.170 55.180 54.000 0.017 0.000 0.879 244 D CB -0.032 40.816 40.800 0.081 0.000 0.921 244 D HN 0.452 nan 8.370 nan 0.000 0.510 245 L N -0.048 121.183 121.223 0.014 0.000 2.554 245 L HA 0.123 4.461 4.340 -0.002 0.000 0.225 245 L C 2.245 179.114 176.870 -0.002 0.000 1.104 245 L CA -0.047 54.810 54.840 0.030 0.000 0.866 245 L CB 0.159 42.264 42.059 0.078 0.000 1.047 245 L HN -0.070 nan 8.230 nan 0.000 0.468 246 L N 0.555 121.760 121.223 -0.029 0.000 2.021 246 L HA -0.214 4.125 4.340 -0.002 0.000 0.215 246 L C -0.201 176.610 176.870 -0.098 0.000 1.074 246 L CA 1.837 56.639 54.840 -0.064 0.000 0.760 246 L CB -1.806 40.185 42.059 -0.114 0.000 0.889 246 L HN 0.247 nan 8.230 nan 0.000 0.433 247 P HA -0.190 nan 4.420 nan 0.000 0.215 247 P C 1.939 179.207 177.300 -0.053 0.000 1.157 247 P CA 1.305 64.363 63.100 -0.070 0.000 0.868 247 P CB 0.013 31.687 31.700 -0.042 0.000 0.788 248 V N -0.590 119.308 119.914 -0.027 0.000 2.548 248 V HA -0.156 3.963 4.120 -0.002 0.000 0.249 248 V C 2.158 178.197 176.094 -0.093 0.000 1.055 248 V CA 1.496 63.796 62.300 -0.000 0.000 1.065 248 V CB -0.887 30.976 31.823 0.066 0.000 0.681 248 V HN -0.120 nan 8.190 nan 0.000 0.462 249 V N 0.104 119.958 119.914 -0.100 0.000 2.282 249 V HA -0.366 3.753 4.120 -0.002 0.000 0.249 249 V C 2.506 178.458 176.094 -0.237 0.000 1.057 249 V CA 2.741 64.949 62.300 -0.154 0.000 1.032 249 V CB -0.788 30.971 31.823 -0.107 0.000 0.645 249 V HN 0.612 nan 8.190 nan 0.000 0.447 250 Q N -0.761 118.903 119.800 -0.226 0.000 2.050 250 Q HA -0.168 4.170 4.340 -0.002 0.000 0.202 250 Q C 2.341 178.129 176.000 -0.354 0.000 0.980 250 Q CA 1.625 57.243 55.803 -0.308 0.000 0.840 250 Q CB -0.254 28.315 28.738 -0.282 0.000 0.898 250 Q HN 0.553 nan 8.270 nan 0.000 0.424 251 L N 0.167 121.239 121.223 -0.251 0.000 2.042 251 L HA -0.261 4.078 4.340 -0.002 0.000 0.210 251 L C 2.501 179.073 176.870 -0.497 0.000 1.076 251 L CA 1.112 55.829 54.840 -0.205 0.000 0.749 251 L CB -0.666 41.406 42.059 0.023 0.000 0.893 251 L HN 0.241 nan 8.230 nan 0.000 0.432 252 A N 0.355 122.685 122.820 -0.817 0.000 1.841 252 A HA -0.220 4.098 4.320 -0.002 0.000 0.216 252 A C 2.222 179.417 177.584 -0.648 0.000 1.199 252 A CA 1.794 53.094 52.037 -1.227 0.000 0.621 252 A CB -0.987 17.494 19.000 -0.865 0.000 0.835 252 A HN 0.347 nan 8.150 nan 0.000 0.445 253 L N -0.254 120.695 121.223 -0.457 0.000 2.081 253 L HA -0.244 4.095 4.340 -0.002 0.000 0.212 253 L C 1.998 178.654 176.870 -0.357 0.000 1.080 253 L CA 1.496 56.122 54.840 -0.357 0.000 0.754 253 L CB -0.555 41.297 42.059 -0.345 0.000 0.893 253 L HN 0.426 nan 8.230 nan 0.000 0.433 254 N N -0.734 117.711 118.700 -0.424 0.000 2.392 254 N HA -0.023 4.716 4.740 -0.002 0.000 0.177 254 N C 0.649 176.078 175.510 -0.136 0.000 1.066 254 N CA 0.503 53.297 53.050 -0.426 0.000 0.895 254 N CB 0.088 38.092 38.487 -0.806 0.000 0.988 254 N HN 0.383 nan 8.380 nan 0.000 0.457 255 N N 0.481 119.106 118.700 -0.126 0.000 2.321 255 N HA 0.077 4.816 4.740 -0.002 0.000 0.242 255 N C -0.585 174.946 175.510 0.035 0.000 1.141 255 N CA 0.141 53.205 53.050 0.024 0.000 0.864 255 N CB 0.862 39.430 38.487 0.135 0.000 1.100 255 N HN -0.063 nan 8.380 nan 0.000 0.510 256 T N 0.964 115.497 114.554 -0.036 0.000 2.767 256 T HA 0.098 4.447 4.350 -0.002 0.000 0.288 256 T C -0.193 174.548 174.700 0.068 0.000 0.963 256 T CA -0.303 61.800 62.100 0.005 0.000 1.019 256 T CB 0.881 69.703 68.868 -0.076 0.000 0.923 256 T HN 0.124 nan 8.240 nan 0.000 0.468 257 Y N 3.613 123.913 120.300 -0.000 0.000 2.620 257 Y HA 0.250 4.799 4.550 -0.002 0.000 0.330 257 Y C 0.698 176.589 175.900 -0.015 0.000 1.186 257 Y CA -0.317 57.786 58.100 0.005 0.000 1.467 257 Y CB 0.427 38.890 38.460 0.005 0.000 1.262 257 Y HN 0.562 nan 8.280 nan 0.000 0.550 258 S N 8.329 123.650 115.700 -0.632 0.000 2.430 258 S HA 0.325 4.793 4.470 -0.002 0.000 0.289 258 S C -1.757 172.321 174.600 -0.871 0.000 1.143 258 S CA -1.486 56.384 58.200 -0.551 0.000 1.067 258 S CB 1.034 64.051 63.200 -0.305 0.000 0.964 258 S HN 0.656 nan 8.310 nan 0.000 0.485 259 P HA -0.150 nan 4.420 nan 0.000 0.216 259 P C 1.539 178.685 177.300 -0.256 0.000 1.157 259 P CA 0.932 63.835 63.100 -0.328 0.000 0.880 259 P CB 0.033 31.653 31.700 -0.133 0.000 0.791 260 V N -1.506 118.281 119.914 -0.213 0.000 2.270 260 V HA -0.144 3.975 4.120 -0.002 0.000 0.245 260 V C 1.516 177.524 176.094 -0.144 0.000 1.043 260 V CA 1.351 63.568 62.300 -0.139 0.000 1.014 260 V CB -0.886 30.875 31.823 -0.104 0.000 0.645 260 V HN -0.007 nan 8.190 nan 0.000 0.447 261 L N -0.353 120.764 121.223 -0.178 0.000 2.379 261 L HA 0.458 4.797 4.340 -0.002 0.000 0.269 261 L C 1.369 178.074 176.870 -0.275 0.000 1.084 261 L CA 0.186 54.937 54.840 -0.148 0.000 0.802 261 L CB 0.705 42.740 42.059 -0.040 0.000 1.175 261 L HN 0.086 nan 8.230 nan 0.000 0.448 262 K N 1.649 121.828 120.400 -0.368 0.000 2.569 262 K HA 0.072 4.390 4.320 -0.002 0.000 0.193 262 K C -0.451 175.933 176.600 -0.360 0.000 1.026 262 K CA 0.958 57.001 56.287 -0.407 0.000 1.093 262 K CB -0.905 31.217 32.500 -0.631 0.000 0.849 262 K HN 0.458 nan 8.250 nan 0.000 0.509 263 Y N -0.729 119.602 120.300 0.051 0.000 2.545 263 Y HA 0.399 4.947 4.550 -0.002 0.000 0.348 263 Y C 0.834 176.757 175.900 0.039 0.000 1.002 263 Y CA -1.641 56.518 58.100 0.097 0.000 1.039 263 Y CB 1.662 40.160 38.460 0.064 0.000 1.271 263 Y HN 0.078 nan 8.280 nan 0.000 0.467 264 T N -1.679 113.052 114.554 0.294 0.000 2.828 264 T HA 0.245 4.593 4.350 -0.002 0.000 0.290 264 T C -2.184 172.601 174.700 0.141 0.000 1.019 264 T CA -1.743 60.461 62.100 0.173 0.000 1.031 264 T CB 1.386 70.368 68.868 0.190 0.000 1.001 264 T HN 0.316 nan 8.240 nan 0.000 0.531 265 P HA -0.074 nan 4.420 nan 0.000 0.217 265 P C 1.332 178.757 177.300 0.209 0.000 1.150 265 P CA 1.220 64.379 63.100 0.097 0.000 0.832 265 P CB -0.177 31.523 31.700 0.000 0.000 0.787 266 H N 0.264 119.450 119.070 0.193 0.000 2.289 266 H HA -0.185 4.370 4.556 -0.002 0.000 0.296 266 H C 1.989 177.408 175.328 0.152 0.000 1.091 266 H CA 2.049 58.269 56.048 0.287 0.000 1.274 266 H CB -0.312 29.639 29.762 0.316 0.000 1.364 266 H HN 0.113 nan 8.280 nan 0.000 0.490 267 Q N -0.187 119.804 119.800 0.318 0.000 2.124 267 Q HA -0.119 4.220 4.340 -0.002 0.000 0.202 267 Q C 2.532 178.499 176.000 -0.055 0.000 0.977 267 Q CA 1.477 57.380 55.803 0.167 0.000 0.850 267 Q CB 0.044 28.866 28.738 0.141 0.000 0.901 267 Q HN 0.525 nan 8.270 nan 0.000 0.429 268 L N -0.089 121.091 121.223 -0.071 0.000 2.156 268 L HA -0.135 4.203 4.340 -0.002 0.000 0.208 268 L C 2.167 178.886 176.870 -0.253 0.000 1.095 268 L CA 0.221 54.974 54.840 -0.144 0.000 0.770 268 L CB -0.168 41.848 42.059 -0.072 0.000 0.914 268 L HN 0.233 nan 8.230 nan 0.000 0.439 269 L N -0.972 120.005 121.223 -0.409 0.000 2.095 269 L HA -0.062 4.276 4.340 -0.002 0.000 0.204 269 L C 1.764 178.206 176.870 -0.713 0.000 1.080 269 L CA 1.962 56.347 54.840 -0.758 0.000 0.759 269 L CB -0.266 40.980 42.059 -1.355 0.000 0.914 269 L HN 0.079 nan 8.230 nan 0.000 0.439 270 F N -1.399 118.408 119.950 -0.238 0.000 2.727 270 F HA 0.388 4.914 4.527 -0.002 0.000 0.302 270 F C 1.663 177.396 175.800 -0.112 0.000 1.107 270 F CA 0.233 58.116 58.000 -0.195 0.000 1.277 270 F CB 0.101 38.918 39.000 -0.304 0.000 1.079 270 F HN 0.086 nan 8.300 nan 0.000 0.594 271 G N 2.377 111.201 108.800 0.039 0.000 2.160 271 G HA2 -0.287 3.672 3.960 -0.002 0.000 0.244 271 G HA3 -0.287 3.672 3.960 -0.002 0.000 0.244 271 G C -0.106 174.820 174.900 0.043 0.000 1.022 271 G CA 0.456 45.554 45.100 -0.005 0.000 0.741 271 G HN 0.500 nan 8.290 nan 0.000 0.508 272 I N -4.588 116.058 120.570 0.127 0.000 3.102 272 I HA 0.695 4.864 4.170 -0.002 0.000 0.310 272 I C -0.633 175.624 176.117 0.234 0.000 1.246 272 I CA -1.653 59.738 61.300 0.151 0.000 0.979 272 I CB 1.434 39.530 38.000 0.159 0.000 1.267 272 I HN -0.166 nan 8.210 nan 0.000 0.451 273 D N 1.967 122.459 120.400 0.153 0.000 2.363 273 D HA 0.283 4.922 4.640 -0.002 0.000 0.240 273 D C -0.128 176.205 176.300 0.055 0.000 1.236 273 D CA 0.114 54.182 54.000 0.112 0.000 0.927 273 D CB 1.292 42.129 40.800 0.061 0.000 1.150 273 D HN 0.636 nan 8.370 nan 0.000 0.458 274 S N -0.076 115.527 115.700 -0.162 0.000 2.690 274 S HA 0.202 4.670 4.470 -0.002 0.000 0.291 274 S C 0.694 175.209 174.600 -0.142 0.000 1.138 274 S CA -0.726 57.236 58.200 -0.397 0.000 1.013 274 S CB 0.721 63.453 63.200 -0.781 0.000 1.053 274 S HN 0.273 nan 8.310 nan 0.000 0.539 275 N N 1.252 119.895 118.700 -0.094 0.000 2.398 275 N HA 0.043 4.782 4.740 -0.002 0.000 0.188 275 N C -0.024 175.452 175.510 -0.057 0.000 1.122 275 N CA 0.522 53.542 53.050 -0.050 0.000 0.866 275 N CB 0.214 38.688 38.487 -0.023 0.000 0.970 275 N HN 0.766 nan 8.380 nan 0.000 0.462 276 T N -0.736 113.783 114.554 -0.058 0.000 3.241 276 T HA 0.384 4.733 4.350 -0.002 0.000 0.387 276 T C -3.114 171.580 174.700 -0.010 0.000 1.451 276 T CA -1.976 60.091 62.100 -0.054 0.000 1.363 276 T CB 1.812 70.705 68.868 0.041 0.000 1.074 276 T HN -0.169 nan 8.240 nan 0.000 0.598 277 P HA 0.404 nan 4.420 nan 0.000 0.280 277 P C -0.919 176.364 177.300 -0.028 0.000 1.244 277 P CA -0.670 62.436 63.100 0.011 0.000 0.784 277 P CB 0.393 32.080 31.700 -0.022 0.000 0.913 278 F N 1.600 121.533 119.950 -0.028 0.000 2.384 278 F HA 0.342 4.868 4.527 -0.002 0.000 0.359 278 F C 1.592 177.382 175.800 -0.018 0.000 1.143 278 F CA -0.328 57.658 58.000 -0.023 0.000 1.216 278 F CB 0.322 39.307 39.000 -0.025 0.000 1.512 278 F HN 0.365 nan 8.300 nan 0.000 0.573 279 A N 2.037 124.868 122.820 0.019 0.000 1.933 279 A HA -0.144 4.175 4.320 -0.002 0.000 0.218 279 A C 1.110 178.707 177.584 0.021 0.000 1.175 279 A CA 0.884 52.923 52.037 0.002 0.000 0.628 279 A CB -0.377 18.598 19.000 -0.042 0.000 0.814 279 A HN 0.514 nan 8.150 nan 0.000 0.444 280 N N 1.594 120.314 118.700 0.034 0.000 2.400 280 N HA 0.347 5.086 4.740 -0.002 0.000 0.267 280 N C 0.120 175.678 175.510 0.079 0.000 1.208 280 N CA 0.721 53.798 53.050 0.045 0.000 0.951 280 N CB 0.101 38.612 38.487 0.040 0.000 1.227 280 N HN 0.543 nan 8.380 nan 0.000 0.488 281 Q N 1.324 121.158 119.800 0.058 0.000 2.257 281 Q HA 0.018 4.357 4.340 -0.002 0.000 0.273 281 Q C 0.011 176.036 176.000 0.041 0.000 1.153 281 Q CA 0.032 55.869 55.803 0.056 0.000 0.922 281 Q CB -0.362 28.406 28.738 0.050 0.000 1.242 281 Q HN 0.558 nan 8.270 nan 0.000 0.409 282 D N 1.125 121.550 120.400 0.043 0.000 2.377 282 D HA 0.199 4.837 4.640 -0.002 0.000 0.245 282 D C 1.877 178.187 176.300 0.016 0.000 1.196 282 D CA 0.757 54.778 54.000 0.035 0.000 0.962 282 D CB 1.214 42.040 40.800 0.044 0.000 1.127 282 D HN 0.553 nan 8.370 nan 0.000 0.471 283 T N 0.180 114.742 114.554 0.013 0.000 2.652 283 T HA -0.231 4.118 4.350 -0.002 0.000 0.267 283 T C 1.755 176.454 174.700 -0.001 0.000 1.039 283 T CA 1.562 63.666 62.100 0.006 0.000 1.153 283 T CB -0.346 68.526 68.868 0.006 0.000 0.863 283 T HN 0.442 nan 8.240 nan 0.000 0.428 284 L N 0.318 121.539 121.223 -0.004 0.000 5.279 284 L HA -0.165 4.174 4.340 -0.002 0.000 0.428 284 L C -0.503 176.359 176.870 -0.014 0.000 0.974 284 L CA 1.846 56.678 54.840 -0.014 0.000 1.338 284 L CB -1.604 40.443 42.059 -0.020 0.000 1.740 284 L HN 0.528 nan 8.230 nan 0.000 0.657 285 D N 0.189 120.584 120.400 -0.009 0.000 2.229 285 D HA 0.533 5.171 4.640 -0.002 0.000 0.249 285 D C 0.127 176.423 176.300 -0.006 0.000 1.027 285 D CA -0.511 53.484 54.000 -0.008 0.000 0.923 285 D CB 1.038 41.835 40.800 -0.006 0.000 1.174 285 D HN 0.084 nan 8.370 nan 0.000 0.443 286 L N 1.643 122.862 121.223 -0.006 0.000 2.433 286 L HA 0.111 4.450 4.340 -0.002 0.000 0.275 286 L C 1.410 178.279 176.870 -0.002 0.000 1.128 286 L CA -0.228 54.609 54.840 -0.004 0.000 0.875 286 L CB -0.066 41.989 42.059 -0.005 0.000 1.171 286 L HN 0.328 nan 8.230 nan 0.000 0.463 287 T N -0.179 114.375 114.554 0.001 0.000 2.898 287 T HA 0.169 4.517 4.350 -0.002 0.000 0.301 287 T C 1.287 175.988 174.700 0.002 0.000 1.049 287 T CA -0.438 61.663 62.100 0.002 0.000 1.095 287 T CB 0.783 69.653 68.868 0.003 0.000 0.976 287 T HN 0.605 nan 8.240 nan 0.000 0.539 288 R N 1.017 121.518 120.500 0.001 0.000 2.139 288 R HA -0.121 4.218 4.340 -0.002 0.000 0.243 288 R C 2.508 178.809 176.300 0.002 0.000 1.145 288 R CA 1.949 58.050 56.100 0.001 0.000 0.976 288 R CB -0.225 30.076 30.300 0.001 0.000 0.866 288 R HN 0.803 nan 8.270 nan 0.000 0.449 289 E N 0.484 120.686 120.200 0.003 0.000 2.085 289 E HA -0.218 4.131 4.350 -0.002 0.000 0.194 289 E C 1.709 178.312 176.600 0.005 0.000 0.994 289 E CA 1.346 57.749 56.400 0.004 0.000 0.801 289 E CB 0.012 29.715 29.700 0.005 0.000 0.743 289 E HN 0.475 nan 8.360 nan 0.000 0.453 290 E N 0.489 120.692 120.200 0.005 0.000 2.285 290 E HA -0.107 4.242 4.350 -0.002 0.000 0.194 290 E C 1.857 178.459 176.600 0.003 0.000 0.997 290 E CA 0.411 56.814 56.400 0.005 0.000 0.845 290 E CB 0.115 29.818 29.700 0.005 0.000 0.782 290 E HN 0.284 nan 8.360 nan 0.000 0.491 291 E N 0.398 120.599 120.200 0.002 0.000 2.047 291 E HA -0.150 4.199 4.350 -0.002 0.000 0.191 291 E C 2.323 178.923 176.600 0.001 0.000 0.987 291 E CA 1.381 57.781 56.400 0.000 0.000 0.799 291 E CB -0.132 29.568 29.700 -0.000 0.000 0.752 291 E HN 0.299 nan 8.360 nan 0.000 0.449 292 L N 0.945 122.169 121.223 0.002 0.000 2.554 292 L HA 0.123 4.462 4.340 -0.002 0.000 0.226 292 L C 2.239 179.111 176.870 0.004 0.000 1.137 292 L CA 1.710 56.551 54.840 0.002 0.000 0.863 292 L CB -0.857 41.203 42.059 0.002 0.000 0.985 292 L HN 0.224 nan 8.230 nan 0.000 0.451 293 S N -2.947 112.756 115.700 0.005 0.000 2.523 293 S HA 0.331 4.799 4.470 -0.002 0.000 0.217 293 S C 1.802 176.406 174.600 0.007 0.000 0.996 293 S CA 1.074 59.278 58.200 0.007 0.000 0.921 293 S CB -0.167 63.038 63.200 0.008 0.000 0.829 293 S HN 1.155 nan 8.310 nan 0.000 0.495 294 L N 0.861 122.087 121.223 0.005 0.000 2.270 294 L HA 0.578 4.917 4.340 -0.002 0.000 0.210 294 L C 2.402 179.273 176.870 0.002 0.000 1.104 294 L CA 1.084 55.926 54.840 0.003 0.000 0.804 294 L CB -1.542 40.517 42.059 -0.000 0.000 0.937 294 L HN 0.541 nan 8.230 nan 0.000 0.450 295 L N -0.167 121.057 121.223 0.002 0.000 2.552 295 L HA 0.003 4.342 4.340 -0.002 0.000 0.227 295 L C 3.094 179.966 176.870 0.003 0.000 1.146 295 L CA 0.918 55.759 54.840 0.001 0.000 0.858 295 L CB -0.853 41.206 42.059 0.001 0.000 0.969 295 L HN 0.671 nan 8.230 nan 0.000 0.451 296 Q N 0.479 120.282 119.800 0.005 0.000 2.204 296 Q HA -0.109 4.230 4.340 -0.002 0.000 0.198 296 Q C 1.941 177.945 176.000 0.007 0.000 0.946 296 Q CA 0.958 56.764 55.803 0.006 0.000 0.859 296 Q CB -0.408 28.334 28.738 0.007 0.000 0.946 296 Q HN 0.558 nan 8.270 nan 0.000 0.474 297 E N -0.301 119.904 120.200 0.009 0.000 2.204 297 E HA 0.081 4.430 4.350 -0.002 0.000 0.194 297 E C 1.186 177.792 176.600 0.009 0.000 0.989 297 E CA 0.685 57.092 56.400 0.011 0.000 0.824 297 E CB 0.129 29.837 29.700 0.015 0.000 0.756 297 E HN 0.625 nan 8.360 nan 0.000 0.477 298 I N 0.805 121.378 120.570 0.005 0.000 3.862 298 I HA 0.083 4.251 4.170 -0.002 0.000 0.328 298 I C 0.455 176.574 176.117 0.003 0.000 1.474 298 I CA -0.124 61.178 61.300 0.003 0.000 1.215 298 I CB -0.452 37.547 38.000 -0.001 0.000 1.183 298 I HN -0.062 nan 8.210 nan 0.000 0.413 299 R N 0.000 120.503 120.500 0.004 0.000 2.786 299 R HA 0.000 4.339 4.340 -0.002 0.000 0.208 299 R CA 0.000 56.102 56.100 0.004 0.000 0.921 299 R CB 0.000 30.302 30.300 0.004 0.000 0.687 299 R HN 0.000 nan 8.270 nan 0.000 0.535