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 3oyh_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 -0.000 0.000 2.045 116 D CA 0.000 53.999 54.000 -0.001 0.000 0.868 116 D CB 0.000 40.800 40.800 0.000 0.000 0.688 117 R N 2.060 122.558 120.500 -0.002 0.000 2.490 117 R HA 0.734 5.073 4.340 -0.002 0.000 0.280 117 R C -2.019 174.282 176.300 0.001 0.000 1.077 117 R CA -1.187 54.912 56.100 -0.001 0.000 1.065 117 R CB -0.359 29.939 30.300 -0.003 0.000 1.003 117 R HN 0.052 nan 8.270 nan 0.000 0.470 118 P HA -0.047 nan 4.420 nan 0.000 0.269 118 P C -0.777 176.526 177.300 0.004 0.000 1.215 118 P CA -0.298 62.804 63.100 0.004 0.000 0.780 118 P CB 0.522 32.224 31.700 0.004 0.000 0.898 119 Q N 1.761 121.565 119.800 0.007 0.000 2.364 119 Q HA 0.121 4.460 4.340 -0.002 0.000 0.267 119 Q C -0.271 175.727 176.000 -0.002 0.000 0.999 119 Q CA 0.334 56.144 55.803 0.011 0.000 0.886 119 Q CB 0.489 29.239 28.738 0.021 0.000 1.243 119 Q HN 0.244 nan 8.270 nan 0.000 0.415 120 K N 2.986 123.382 120.400 -0.007 0.000 2.480 120 K HA 0.536 4.855 4.320 -0.002 0.000 0.258 120 K C -2.630 173.925 176.600 -0.075 0.000 0.990 120 K CA -2.188 54.074 56.287 -0.041 0.000 0.857 120 K CB 1.372 33.857 32.500 -0.025 0.000 1.384 120 K HN 0.395 nan 8.250 nan 0.000 0.446 121 P HA 0.200 nan 4.420 nan 0.000 0.269 121 P C -0.351 176.738 177.300 -0.352 0.000 1.215 121 P CA 0.129 62.983 63.100 -0.410 0.000 0.780 121 P CB 0.088 31.264 31.700 -0.873 0.000 0.898 122 F N -1.754 118.292 119.950 0.159 0.000 2.656 122 F HA -0.260 4.266 4.527 -0.002 0.000 0.381 122 F C 1.133 176.845 175.800 -0.147 0.000 0.603 122 F CA 0.280 58.257 58.000 -0.039 0.000 1.335 122 F CB -1.810 37.148 39.000 -0.070 0.000 1.836 122 F HN 0.263 nan 8.300 nan 0.000 0.290 123 D N 0.748 121.196 120.400 0.080 0.000 2.183 123 D HA 0.012 4.651 4.640 -0.002 0.000 0.203 123 D C 0.826 177.112 176.300 -0.024 0.000 0.969 123 D CA 1.605 55.615 54.000 0.017 0.000 0.842 123 D CB 0.143 40.962 40.800 0.030 0.000 0.957 123 D HN 0.363 nan 8.370 nan 0.000 0.484 124 K N -0.262 120.158 120.400 0.032 0.000 2.589 124 K HA 0.173 4.492 4.320 -0.002 0.000 0.253 124 K C -1.722 175.010 176.600 0.221 0.000 0.974 124 K CA -0.511 55.759 56.287 -0.028 0.000 0.835 124 K CB 1.012 33.453 32.500 -0.098 0.000 1.272 124 K HN -0.316 nan 8.250 nan 0.000 0.444 125 F N 3.780 123.680 119.950 -0.083 0.000 2.420 125 F HA 0.471 4.997 4.527 -0.002 0.000 0.342 125 F C -0.207 175.520 175.800 -0.122 0.000 1.113 125 F CA -1.048 56.969 58.000 0.029 0.000 1.059 125 F CB 0.737 39.777 39.000 0.067 0.000 1.128 125 F HN 0.319 nan 8.300 nan 0.000 0.475 126 F N 4.564 124.657 119.950 0.238 0.000 2.411 126 F HA 0.517 5.042 4.527 -0.002 0.000 0.352 126 F C 0.366 176.199 175.800 0.056 0.000 1.123 126 F CA -0.834 57.246 58.000 0.133 0.000 1.044 126 F CB 1.137 40.184 39.000 0.079 0.000 1.135 126 F HN 0.283 nan 8.300 nan 0.000 0.461 127 I N 0.050 120.669 120.570 0.082 0.000 2.603 127 I HA 0.867 5.035 4.170 -0.002 0.000 0.300 127 I C -1.415 174.602 176.117 -0.166 0.000 1.017 127 I CA -0.523 60.716 61.300 -0.101 0.000 1.098 127 I CB 2.241 40.071 38.000 -0.283 0.000 1.279 127 I HN 0.431 nan 8.210 nan 0.000 0.437 128 D N 2.594 122.932 120.400 -0.104 0.000 2.648 128 D HA 0.422 5.061 4.640 -0.002 0.000 0.244 128 D C -1.842 174.484 176.300 0.044 0.000 1.244 128 D CA -0.302 53.734 54.000 0.060 0.000 0.772 128 D CB 1.647 42.519 40.800 0.121 0.000 1.379 128 D HN 0.538 nan 8.370 nan 0.000 0.428 129 Y N 0.654 121.126 120.300 0.287 0.000 2.403 129 Y HA 0.684 5.233 4.550 -0.001 0.000 0.323 129 Y C 0.106 176.114 175.900 0.181 0.000 1.226 129 Y CA -0.484 57.757 58.100 0.236 0.000 1.235 129 Y CB 1.396 39.982 38.460 0.210 0.000 1.248 129 Y HN 0.224 nan 8.280 nan 0.000 0.489 130 I N 1.552 122.346 120.570 0.375 0.000 2.512 130 I HA 0.641 4.810 4.170 -0.002 0.000 0.287 130 I C -0.165 176.010 176.117 0.098 0.000 1.069 130 I CA -0.139 61.261 61.300 0.166 0.000 1.056 130 I CB 1.808 39.826 38.000 0.030 0.000 1.229 130 I HN 0.770 nan 8.210 nan 0.000 0.429 131 G N 6.074 114.849 108.800 -0.043 0.000 2.369 131 G HA2 0.211 4.170 3.960 -0.002 0.000 0.293 131 G HA3 0.211 4.170 3.960 -0.002 0.000 0.293 131 G C -3.335 171.336 174.900 -0.382 0.000 1.301 131 G CA -0.866 43.978 45.100 -0.426 0.000 0.913 131 G HN 0.328 nan 8.290 nan 0.000 0.540 132 P HA 0.640 nan 4.420 nan 0.000 0.274 132 P C -0.190 176.854 177.300 -0.428 0.000 1.237 132 P CA -0.412 62.179 63.100 -0.847 0.000 0.793 132 P CB 0.679 32.119 31.700 -0.432 0.000 0.977 133 L N 1.145 122.170 121.223 -0.331 0.000 2.271 133 L HA 0.600 4.938 4.340 -0.002 0.000 0.265 133 L C -2.361 174.539 176.870 0.049 0.000 1.013 133 L CA -2.729 51.999 54.840 -0.186 0.000 0.820 133 L CB 1.123 42.916 42.059 -0.444 0.000 1.352 133 L HN 0.150 nan 8.230 nan 0.000 0.443 134 P HA 0.155 nan 4.420 nan 0.000 0.271 134 P C -2.528 174.990 177.300 0.364 0.000 1.216 134 P CA -1.073 62.151 63.100 0.206 0.000 0.776 134 P CB -0.257 31.556 31.700 0.188 0.000 0.881 135 P HA -0.079 nan 4.420 nan 0.000 0.257 135 P C -0.250 177.099 177.300 0.082 0.000 1.153 135 P CA 1.105 64.295 63.100 0.150 0.000 0.762 135 P CB 0.084 31.823 31.700 0.065 0.000 0.743 136 S N 3.591 119.253 115.700 -0.063 0.000 2.756 136 S HA 0.144 4.613 4.470 -0.002 0.000 0.303 136 S C -0.199 174.244 174.600 -0.262 0.000 1.135 136 S CA -0.422 57.571 58.200 -0.346 0.000 1.066 136 S CB 0.109 62.646 63.200 -1.105 0.000 1.008 136 S HN 0.442 nan 8.310 nan 0.000 0.482 137 Q N 2.501 122.164 119.800 -0.228 0.000 2.435 137 Q HA -0.237 4.101 4.340 -0.002 0.000 0.286 137 Q C 0.943 176.810 176.000 -0.221 0.000 1.229 137 Q CA 1.171 56.821 55.803 -0.256 0.000 0.884 137 Q CB -2.223 26.192 28.738 -0.539 0.000 1.245 137 Q HN 1.705 nan 8.270 nan 0.000 0.488 138 G N -1.595 107.094 108.800 -0.184 0.000 2.162 138 G HA2 -0.357 3.602 3.960 -0.002 0.000 0.260 138 G HA3 -0.357 3.602 3.960 -0.002 0.000 0.260 138 G C -0.185 174.536 174.900 -0.300 0.000 0.976 138 G CA 0.633 45.590 45.100 -0.239 0.000 0.655 138 G HN 0.408 nan 8.290 nan 0.000 0.533 139 Y N -1.169 119.118 120.300 -0.021 0.000 2.376 139 Y HA 0.702 5.252 4.550 -0.000 0.000 0.325 139 Y C 1.456 177.560 175.900 0.339 0.000 1.199 139 Y CA -0.659 57.531 58.100 0.149 0.000 1.206 139 Y CB 1.380 39.934 38.460 0.157 0.000 1.229 139 Y HN -0.047 nan 8.280 nan 0.000 0.480 140 L N 0.384 121.990 121.223 0.638 0.000 2.902 140 L HA 0.282 4.621 4.340 -0.002 0.000 0.254 140 L C -0.914 176.123 176.870 0.279 0.000 1.115 140 L CA -0.006 55.116 54.840 0.471 0.000 0.947 140 L CB 0.580 42.822 42.059 0.305 0.000 1.369 140 L HN 0.567 nan 8.230 nan 0.000 0.538 141 Y N -1.051 119.501 120.300 0.419 0.000 2.634 141 Y HA 0.616 5.165 4.550 -0.003 0.000 0.340 141 Y C -0.399 175.705 175.900 0.341 0.000 1.058 141 Y CA -1.078 57.188 58.100 0.277 0.000 1.081 141 Y CB 2.325 40.925 38.460 0.233 0.000 1.295 141 Y HN -0.485 nan 8.280 nan 0.000 0.487 142 V N 2.709 122.868 119.914 0.409 0.000 2.483 142 V HA 0.286 4.405 4.120 -0.002 0.000 0.297 142 V C -1.024 175.237 176.094 0.279 0.000 1.027 142 V CA -0.729 61.745 62.300 0.291 0.000 0.855 142 V CB 1.728 33.594 31.823 0.071 0.000 0.995 142 V HN 0.495 nan 8.190 nan 0.000 0.424 143 L N 6.817 128.155 121.223 0.190 0.000 2.331 143 L HA 0.606 4.945 4.340 -0.002 0.000 0.278 143 L C -0.380 176.494 176.870 0.005 0.000 1.106 143 L CA 0.507 55.263 54.840 -0.141 0.000 0.824 143 L CB 1.385 43.338 42.059 -0.176 0.000 1.142 143 L HN 0.447 nan 8.230 nan 0.000 0.443 144 V N 5.994 125.884 119.914 -0.041 0.000 2.448 144 V HA 0.540 4.659 4.120 -0.002 0.000 0.295 144 V C -0.525 175.595 176.094 0.045 0.000 1.025 144 V CA -0.626 61.683 62.300 0.015 0.000 0.859 144 V CB 1.818 33.644 31.823 0.005 0.000 0.988 144 V HN 0.554 nan 8.190 nan 0.000 0.431 145 V N 5.474 125.455 119.914 0.112 0.000 2.540 145 V HA 0.604 4.723 4.120 -0.002 0.000 0.302 145 V C -0.468 175.731 176.094 0.175 0.000 1.035 145 V CA -0.623 61.760 62.300 0.140 0.000 0.873 145 V CB 2.068 33.973 31.823 0.136 0.000 0.992 145 V HN 0.570 nan 8.190 nan 0.000 0.428 146 V N 3.089 123.106 119.914 0.172 0.000 2.531 146 V HA 0.354 4.473 4.120 -0.002 0.000 0.301 146 V C -0.546 175.715 176.094 0.279 0.000 1.034 146 V CA -0.635 61.764 62.300 0.166 0.000 0.865 146 V CB 2.088 33.967 31.823 0.092 0.000 0.995 146 V HN 1.007 nan 8.190 nan 0.000 0.424 147 D N 3.628 124.194 120.400 0.278 0.000 2.383 147 D HA 0.343 4.982 4.640 -0.002 0.000 0.252 147 D C 1.327 177.829 176.300 0.338 0.000 1.166 147 D CA 0.814 55.060 54.000 0.410 0.000 0.879 147 D CB 1.882 42.939 40.800 0.428 0.000 1.164 147 D HN 0.566 nan 8.370 nan 0.000 0.462 148 G N 3.792 112.862 108.800 0.451 0.000 2.459 148 G HA2 -0.291 3.668 3.960 -0.002 0.000 0.217 148 G HA3 -0.291 3.668 3.960 -0.002 0.000 0.217 148 G C 1.330 176.338 174.900 0.181 0.000 1.183 148 G CA 0.545 45.887 45.100 0.403 0.000 0.776 148 G HN 0.552 nan 8.290 nan 0.000 0.552 149 M N 1.576 121.263 119.600 0.144 0.000 2.086 149 M HA -0.083 4.396 4.480 -0.002 0.000 0.261 149 M C 2.669 178.983 176.300 0.024 0.000 1.067 149 M CA 2.428 57.763 55.300 0.057 0.000 1.116 149 M CB -0.910 31.701 32.600 0.017 0.000 1.348 149 M HN 0.409 nan 8.290 nan 0.000 0.407 150 T N -3.496 111.072 114.554 0.022 0.000 3.051 150 T HA 0.267 4.616 4.350 -0.002 0.000 0.255 150 T C 1.448 176.150 174.700 0.005 0.000 1.085 150 T CA 0.939 63.034 62.100 -0.007 0.000 1.109 150 T CB -0.225 68.612 68.868 -0.050 0.000 0.921 150 T HN 0.635 nan 8.240 nan 0.000 0.488 151 G N 1.044 109.856 108.800 0.019 0.000 2.155 151 G HA2 -0.264 3.695 3.960 -0.002 0.000 0.257 151 G HA3 -0.264 3.695 3.960 -0.002 0.000 0.257 151 G C -0.078 174.771 174.900 -0.086 0.000 0.983 151 G CA 0.040 45.120 45.100 -0.035 0.000 0.676 151 G HN 0.638 nan 8.290 nan 0.000 0.528 152 F N 2.026 121.842 119.950 -0.224 0.000 2.563 152 F HA 0.485 5.011 4.527 -0.002 0.000 0.363 152 F C 0.870 176.374 175.800 -0.492 0.000 1.123 152 F CA 1.222 58.959 58.000 -0.439 0.000 1.307 152 F CB 0.895 39.507 39.000 -0.647 0.000 1.115 152 F HN 0.029 nan 8.300 nan 0.000 0.592 153 T N 5.593 119.623 114.554 -0.874 0.000 2.824 153 T HA 0.269 4.618 4.350 -0.002 0.000 0.282 153 T C -1.126 173.230 174.700 -0.574 0.000 0.993 153 T CA -0.471 61.330 62.100 -0.498 0.000 0.967 153 T CB 0.834 69.468 68.868 -0.389 0.000 0.960 153 T HN 0.423 nan 8.240 nan 0.000 0.441 154 W N 3.415 124.647 121.300 -0.112 0.000 2.632 154 W HA 0.591 5.250 4.660 -0.002 0.000 0.328 154 W C -1.049 175.289 176.519 -0.300 0.000 1.044 154 W CA -0.935 56.302 57.345 -0.180 0.000 1.225 154 W CB 1.392 30.820 29.460 -0.052 0.000 1.396 154 W HN 0.356 nan 8.180 nan 0.000 0.499 155 L N 3.753 124.816 121.223 -0.267 0.000 2.333 155 L HA 0.456 4.795 4.340 -0.002 0.000 0.280 155 L C -1.246 175.309 176.870 -0.525 0.000 1.004 155 L CA -1.004 53.672 54.840 -0.273 0.000 0.820 155 L CB 1.129 43.093 42.059 -0.159 0.000 1.247 155 L HN 0.240 nan 8.230 nan 0.000 0.416 156 Y N 3.260 123.611 120.300 0.085 0.000 2.331 156 Y HA 0.413 4.962 4.550 -0.002 0.000 0.334 156 Y C -2.238 173.740 175.900 0.129 0.000 0.960 156 Y CA -2.709 55.438 58.100 0.079 0.000 1.130 156 Y CB 1.684 40.192 38.460 0.081 0.000 1.164 156 Y HN 0.363 nan 8.280 nan 0.000 0.458 157 P HA 0.131 nan 4.420 nan 0.000 0.276 157 P C -0.298 177.227 177.300 0.376 0.000 1.235 157 P CA -0.052 63.202 63.100 0.255 0.000 0.772 157 P CB 1.505 33.118 31.700 -0.145 0.000 0.871 158 T N -0.525 114.387 114.554 0.596 0.000 2.888 158 T HA 0.409 4.758 4.350 -0.002 0.000 0.288 158 T C 0.732 175.799 174.700 0.612 0.000 1.063 158 T CA -0.802 61.649 62.100 0.586 0.000 1.010 158 T CB 1.839 70.969 68.868 0.436 0.000 1.214 158 T HN 0.212 nan 8.240 nan 0.000 0.533 159 K N -0.102 120.506 120.400 0.347 0.000 2.367 159 K HA 0.552 4.871 4.320 -0.002 0.000 0.194 159 K C 0.419 177.102 176.600 0.139 0.000 1.027 159 K CA -0.001 56.410 56.287 0.207 0.000 1.075 159 K CB 0.728 33.239 32.500 0.019 0.000 0.845 159 K HN 0.771 nan 8.250 nan 0.000 0.529 160 A N 1.514 124.308 122.820 -0.044 0.000 2.608 160 A HA 0.380 4.699 4.320 -0.002 0.000 0.292 160 A C -2.834 174.256 177.584 -0.824 0.000 1.066 160 A CA -1.041 50.745 52.037 -0.419 0.000 0.676 160 A CB 1.235 20.088 19.000 -0.245 0.000 1.277 160 A HN -0.170 nan 8.150 nan 0.000 0.413 161 P HA 0.209 nan 4.420 nan 0.000 0.214 161 P C -0.137 176.641 177.300 -0.871 0.000 1.807 161 P CA 0.140 62.304 63.100 -1.561 0.000 0.921 161 P CB -0.299 30.545 31.700 -1.428 0.000 1.835 162 S N -1.720 113.663 115.700 -0.529 0.000 2.690 162 S HA 0.362 4.831 4.470 -0.002 0.000 0.291 162 S C 1.327 175.809 174.600 -0.197 0.000 1.138 162 S CA -0.362 57.655 58.200 -0.306 0.000 1.013 162 S CB 0.511 63.590 63.200 -0.202 0.000 1.053 162 S HN 0.004 nan 8.310 nan 0.000 0.539 163 T N 1.739 116.203 114.554 -0.151 0.000 2.720 163 T HA -0.164 4.185 4.350 -0.002 0.000 0.268 163 T C 2.160 176.845 174.700 -0.024 0.000 1.037 163 T CA 1.968 64.026 62.100 -0.070 0.000 1.144 163 T CB -0.676 68.193 68.868 0.001 0.000 0.864 163 T HN 0.771 nan 8.240 nan 0.000 0.444 164 S N 1.632 117.314 115.700 -0.030 0.000 2.353 164 S HA -0.117 4.352 4.470 -0.002 0.000 0.222 164 S C 2.417 177.014 174.600 -0.005 0.000 1.035 164 S CA 1.494 59.687 58.200 -0.012 0.000 1.025 164 S CB -0.640 62.553 63.200 -0.012 0.000 0.902 164 S HN 0.508 nan 8.310 nan 0.000 0.440 165 A N 0.424 123.245 122.820 0.002 0.000 2.019 165 A HA 0.007 4.326 4.320 -0.002 0.000 0.219 165 A C 2.357 179.998 177.584 0.096 0.000 1.164 165 A CA 2.062 54.136 52.037 0.062 0.000 0.644 165 A CB -1.406 17.636 19.000 0.070 0.000 0.805 165 A HN 0.645 nan 8.150 nan 0.000 0.449 166 T N -0.613 113.992 114.554 0.084 0.000 2.770 166 T HA -0.089 4.260 4.350 -0.002 0.000 0.263 166 T C 1.890 176.522 174.700 -0.112 0.000 1.039 166 T CA 1.466 63.599 62.100 0.054 0.000 1.142 166 T CB -0.397 68.485 68.868 0.024 0.000 0.868 166 T HN 0.135 nan 8.240 nan 0.000 0.435 167 V N 1.695 121.506 119.914 -0.172 0.000 2.295 167 V HA -0.188 3.931 4.120 -0.002 0.000 0.246 167 V C 2.553 178.536 176.094 -0.185 0.000 1.049 167 V CA 1.720 63.776 62.300 -0.405 0.000 1.024 167 V CB -0.522 31.103 31.823 -0.330 0.000 0.648 167 V HN 0.441 nan 8.190 nan 0.000 0.447 168 K N -0.292 120.067 120.400 -0.068 0.000 2.032 168 K HA -0.195 4.123 4.320 -0.002 0.000 0.209 168 K C 2.363 178.928 176.600 -0.059 0.000 1.048 168 K CA 2.028 58.307 56.287 -0.013 0.000 0.927 168 K CB -0.216 32.304 32.500 0.033 0.000 0.712 168 K HN 0.425 nan 8.250 nan 0.000 0.441 169 S N 0.982 116.623 115.700 -0.099 0.000 2.371 169 S HA -0.005 4.464 4.470 -0.002 0.000 0.224 169 S C 1.791 176.122 174.600 -0.449 0.000 1.029 169 S CA 0.851 58.888 58.200 -0.272 0.000 0.978 169 S CB -0.112 62.992 63.200 -0.159 0.000 0.833 169 S HN 0.270 nan 8.310 nan 0.000 0.466 170 L N 1.755 122.815 121.223 -0.271 0.000 2.275 170 L HA -0.082 4.257 4.340 -0.002 0.000 0.215 170 L C 1.944 178.833 176.870 0.032 0.000 1.119 170 L CA 0.634 55.380 54.840 -0.157 0.000 0.790 170 L CB -0.607 41.355 42.059 -0.161 0.000 0.919 170 L HN 0.267 nan 8.230 nan 0.000 0.443 171 N N -0.256 118.472 118.700 0.046 0.000 2.244 171 N HA -0.117 4.622 4.740 -0.002 0.000 0.183 171 N C 1.874 177.393 175.510 0.016 0.000 1.016 171 N CA 0.995 54.125 53.050 0.134 0.000 0.866 171 N CB -0.151 38.422 38.487 0.143 0.000 0.980 171 N HN 0.111 nan 8.380 nan 0.000 0.430 172 V N 1.148 121.005 119.914 -0.094 0.000 2.270 172 V HA -0.167 3.952 4.120 -0.002 0.000 0.245 172 V C 2.345 178.387 176.094 -0.087 0.000 1.043 172 V CA 1.105 63.352 62.300 -0.089 0.000 1.014 172 V CB -0.608 31.139 31.823 -0.128 0.000 0.645 172 V HN 0.197 nan 8.190 nan 0.000 0.447 173 L N 1.130 122.229 121.223 -0.207 0.000 2.083 173 L HA -0.124 4.215 4.340 -0.002 0.000 0.209 173 L C 2.394 179.205 176.870 -0.098 0.000 1.083 173 L CA 2.623 57.366 54.840 -0.161 0.000 0.752 173 L CB -0.837 41.082 42.059 -0.234 0.000 0.899 173 L HN 0.581 nan 8.230 nan 0.000 0.433 174 T N -3.940 110.601 114.554 -0.021 0.000 3.129 174 T HA 0.025 4.374 4.350 -0.002 0.000 0.251 174 T C 1.590 176.256 174.700 -0.057 0.000 1.117 174 T CA 0.571 62.661 62.100 -0.017 0.000 1.034 174 T CB -0.594 68.308 68.868 0.056 0.000 0.968 174 T HN 0.479 nan 8.240 nan 0.000 0.526 175 S N -0.148 115.530 115.700 -0.037 0.000 2.575 175 S HA 0.319 4.788 4.470 -0.002 0.000 0.215 175 S C 1.445 176.023 174.600 -0.036 0.000 0.966 175 S CA -0.409 57.770 58.200 -0.035 0.000 0.911 175 S CB -0.544 62.653 63.200 -0.006 0.000 0.780 175 S HN 0.554 nan 8.310 nan 0.000 0.514 176 I N 0.721 121.262 120.570 -0.050 0.000 3.300 176 I HA 0.482 4.651 4.170 -0.002 0.000 0.279 176 I C 0.889 176.937 176.117 -0.115 0.000 1.172 176 I CA 0.422 61.701 61.300 -0.035 0.000 1.431 176 I CB 0.661 38.676 38.000 0.024 0.000 1.240 176 I HN 0.419 nan 8.210 nan 0.000 0.453 177 A N 0.866 123.572 122.820 -0.190 0.000 2.566 177 A HA 0.708 5.027 4.320 -0.002 0.000 0.297 177 A C -1.308 176.070 177.584 -0.344 0.000 1.059 177 A CA -0.353 51.443 52.037 -0.402 0.000 0.691 177 A CB 1.108 19.737 19.000 -0.618 0.000 1.282 177 A HN 0.079 nan 8.150 nan 0.000 0.401 178 I N 3.351 123.649 120.570 -0.452 0.000 2.362 178 I HA 0.414 4.583 4.170 -0.002 0.000 0.289 178 I C -2.106 173.704 176.117 -0.512 0.000 0.994 178 I CA -2.038 59.031 61.300 -0.386 0.000 1.158 178 I CB 2.281 40.096 38.000 -0.308 0.000 1.315 178 I HN 0.462 nan 8.210 nan 0.000 0.451 179 P HA 0.213 nan 4.420 nan 0.000 0.278 179 P C -0.203 176.859 177.300 -0.397 0.000 1.238 179 P CA -0.477 62.142 63.100 -0.802 0.000 0.794 179 P CB 1.361 32.277 31.700 -1.307 0.000 0.955 180 K N 0.481 120.726 120.400 -0.259 0.000 2.097 180 K HA 0.046 4.365 4.320 -0.002 0.000 0.206 180 K C 0.471 176.995 176.600 -0.127 0.000 1.049 180 K CA 1.049 57.240 56.287 -0.160 0.000 0.933 180 K CB -0.031 32.408 32.500 -0.102 0.000 0.717 180 K HN 0.273 nan 8.250 nan 0.000 0.442 181 V N 1.627 121.452 119.914 -0.147 0.000 2.709 181 V HA 0.318 4.437 4.120 -0.002 0.000 0.308 181 V C -0.743 175.263 176.094 -0.148 0.000 1.062 181 V CA -0.775 61.470 62.300 -0.093 0.000 0.901 181 V CB 2.120 33.921 31.823 -0.038 0.000 1.003 181 V HN 0.068 nan 8.190 nan 0.000 0.425 182 I N 3.699 124.190 120.570 -0.131 0.000 2.339 182 I HA 0.410 4.579 4.170 -0.002 0.000 0.290 182 I C -0.317 175.662 176.117 -0.230 0.000 0.994 182 I CA -0.443 60.788 61.300 -0.115 0.000 1.191 182 I CB 1.230 39.239 38.000 0.014 0.000 1.343 182 I HN 0.723 nan 8.210 nan 0.000 0.458 183 H N 5.620 124.446 119.070 -0.405 0.000 2.473 183 H HA 0.651 5.206 4.556 -0.002 0.000 0.327 183 H C -0.454 174.718 175.328 -0.260 0.000 1.105 183 H CA -0.200 55.608 56.048 -0.400 0.000 1.280 183 H CB 1.149 30.561 29.762 -0.583 0.000 1.450 183 H HN 0.662 nan 8.280 nan 0.000 0.492 184 S N 2.766 118.112 115.700 -0.590 0.000 2.625 184 S HA 0.263 4.732 4.470 -0.002 0.000 0.271 184 S C -0.978 173.561 174.600 -0.101 0.000 1.161 184 S CA -0.901 57.148 58.200 -0.253 0.000 0.820 184 S CB 1.307 64.213 63.200 -0.490 0.000 1.137 184 S HN 0.793 nan 8.310 nan 0.000 0.470 185 D N 0.172 120.670 120.400 0.163 0.000 2.380 185 D HA 0.134 4.773 4.640 -0.002 0.000 0.254 185 D C 0.180 176.679 176.300 0.333 0.000 1.288 185 D CA -0.310 53.825 54.000 0.226 0.000 1.008 185 D CB -0.022 40.899 40.800 0.202 0.000 1.099 185 D HN 0.612 nan 8.370 nan 0.000 0.537 186 Q N -0.513 119.384 119.800 0.162 0.000 2.297 186 Q HA 0.255 4.594 4.340 -0.002 0.000 0.265 186 Q C 0.544 176.540 176.000 -0.007 0.000 0.904 186 Q CA -0.330 55.495 55.803 0.037 0.000 0.969 186 Q CB 0.285 28.947 28.738 -0.126 0.000 1.115 186 Q HN 0.556 nan 8.270 nan 0.000 0.433 187 G N 0.420 109.272 108.800 0.087 0.000 2.464 187 G HA2 0.081 4.040 3.960 -0.002 0.000 0.231 187 G HA3 0.081 4.040 3.960 -0.002 0.000 0.231 187 G C 1.031 175.771 174.900 -0.268 0.000 1.267 187 G CA 0.321 45.336 45.100 -0.142 0.000 0.863 187 G HN 0.367 nan 8.290 nan 0.000 0.559 188 A N 2.499 125.143 122.820 -0.293 0.000 1.865 188 A HA 0.053 4.372 4.320 -0.002 0.000 0.217 188 A C 2.852 180.255 177.584 -0.303 0.000 1.191 188 A CA 2.763 54.650 52.037 -0.249 0.000 0.623 188 A CB -0.952 17.916 19.000 -0.220 0.000 0.826 188 A HN 1.608 nan 8.150 nan 0.000 0.444 189 A N -1.424 121.093 122.820 -0.506 0.000 2.032 189 A HA -0.018 4.301 4.320 -0.002 0.000 0.221 189 A C 1.711 179.013 177.584 -0.469 0.000 1.165 189 A CA 1.766 53.487 52.037 -0.526 0.000 0.645 189 A CB -0.683 17.921 19.000 -0.659 0.000 0.807 189 A HN 0.532 nan 8.150 nan 0.000 0.453 190 F N -0.398 119.430 119.950 -0.203 0.000 2.714 190 F HA 0.091 4.617 4.527 -0.002 0.000 0.294 190 F C 2.294 178.207 175.800 0.189 0.000 1.120 190 F CA 1.082 58.951 58.000 -0.218 0.000 1.398 190 F CB -0.821 38.144 39.000 -0.060 0.000 1.120 190 F HN 0.223 nan 8.300 nan 0.000 0.589 191 T N -2.681 111.958 114.554 0.141 0.000 3.060 191 T HA 0.090 4.439 4.350 -0.002 0.000 0.249 191 T C 0.995 175.720 174.700 0.042 0.000 1.079 191 T CA 0.236 62.330 62.100 -0.010 0.000 1.013 191 T CB -0.703 68.011 68.868 -0.256 0.000 0.975 191 T HN 0.136 nan 8.240 nan 0.000 0.518 192 S N 2.255 117.999 115.700 0.074 0.000 2.566 192 S HA 0.116 4.585 4.470 -0.002 0.000 0.280 192 S C 1.579 176.265 174.600 0.145 0.000 1.343 192 S CA -0.053 58.193 58.200 0.077 0.000 1.036 192 S CB 0.954 64.191 63.200 0.062 0.000 0.866 192 S HN 0.481 nan 8.310 nan 0.000 0.526 193 S N 1.582 117.340 115.700 0.096 0.000 2.436 193 S HA -0.085 4.384 4.470 -0.002 0.000 0.228 193 S C 1.679 176.352 174.600 0.122 0.000 1.014 193 S CA 0.825 59.086 58.200 0.101 0.000 0.950 193 S CB -1.385 61.850 63.200 0.059 0.000 0.784 193 S HN 0.830 nan 8.310 nan 0.000 0.504 194 T N 2.032 116.662 114.554 0.125 0.000 2.635 194 T HA -0.108 4.241 4.350 -0.002 0.000 0.267 194 T C 1.295 176.129 174.700 0.224 0.000 1.040 194 T CA 1.639 63.826 62.100 0.146 0.000 1.156 194 T CB -0.769 68.174 68.868 0.124 0.000 0.863 194 T HN 0.433 nan 8.240 nan 0.000 0.430 195 F N 2.106 122.123 119.950 0.110 0.000 2.171 195 F HA 0.032 4.558 4.527 -0.002 0.000 0.300 195 F C 2.467 178.414 175.800 0.246 0.000 1.090 195 F CA 0.702 58.797 58.000 0.159 0.000 1.293 195 F CB -0.616 38.465 39.000 0.135 0.000 1.013 195 F HN 0.156 nan 8.300 nan 0.000 0.486 196 A N 0.201 123.157 122.820 0.226 0.000 1.898 196 A HA -0.098 4.221 4.320 -0.002 0.000 0.216 196 A C 2.157 179.767 177.584 0.043 0.000 1.181 196 A CA 1.993 54.101 52.037 0.118 0.000 0.620 196 A CB -1.498 17.589 19.000 0.145 0.000 0.819 196 A HN 0.446 nan 8.150 nan 0.000 0.442 197 E N -1.291 118.953 120.200 0.074 0.000 2.058 197 E HA -0.295 4.054 4.350 -0.002 0.000 0.194 197 E C 1.850 178.464 176.600 0.023 0.000 0.997 197 E CA 1.583 58.009 56.400 0.042 0.000 0.801 197 E CB -1.346 28.390 29.700 0.060 0.000 0.746 197 E HN 0.878 nan 8.360 nan 0.000 0.450 198 W N 0.983 122.196 121.300 -0.145 0.000 2.318 198 W HA -0.140 4.520 4.660 -0.001 0.000 0.313 198 W C 2.641 178.999 176.519 -0.268 0.000 1.221 198 W CA 2.896 60.124 57.345 -0.196 0.000 1.266 198 W CB -0.204 29.115 29.460 -0.235 0.000 1.150 198 W HN 0.388 nan 8.180 nan 0.000 0.496 199 A N 0.095 122.823 122.820 -0.154 0.000 1.930 199 A HA -0.178 4.141 4.320 -0.002 0.000 0.217 199 A C 2.038 179.418 177.584 -0.340 0.000 1.175 199 A CA 1.816 53.641 52.037 -0.354 0.000 0.627 199 A CB -0.902 17.966 19.000 -0.220 0.000 0.815 199 A HN 0.381 nan 8.150 nan 0.000 0.443 200 K N -0.197 120.078 120.400 -0.208 0.000 2.057 200 K HA -0.185 4.134 4.320 -0.002 0.000 0.207 200 K C 1.903 178.384 176.600 -0.198 0.000 1.049 200 K CA 1.615 57.807 56.287 -0.159 0.000 0.931 200 K CB -0.170 32.278 32.500 -0.088 0.000 0.714 200 K HN 0.606 nan 8.250 nan 0.000 0.440 201 E N 0.023 120.079 120.200 -0.240 0.000 2.097 201 E HA -0.200 4.149 4.350 -0.002 0.000 0.196 201 E C 1.702 178.118 176.600 -0.306 0.000 1.000 201 E CA 1.432 57.683 56.400 -0.249 0.000 0.804 201 E CB 0.079 29.615 29.700 -0.274 0.000 0.740 201 E HN 0.226 nan 8.360 nan 0.000 0.454 202 R N -0.821 119.409 120.500 -0.449 0.000 2.320 202 R HA 0.116 4.455 4.340 -0.002 0.000 0.211 202 R C 0.892 177.000 176.300 -0.321 0.000 0.931 202 R CA 0.453 56.289 56.100 -0.440 0.000 1.071 202 R CB 0.565 30.462 30.300 -0.672 0.000 1.025 202 R HN 0.209 nan 8.270 nan 0.000 0.495 203 G N 1.723 110.370 108.800 -0.255 0.000 2.225 203 G HA2 -0.285 3.674 3.960 -0.002 0.000 0.267 203 G HA3 -0.285 3.674 3.960 -0.002 0.000 0.267 203 G C 0.066 174.863 174.900 -0.172 0.000 1.024 203 G CA 0.021 45.014 45.100 -0.179 0.000 0.784 203 G HN 0.298 nan 8.290 nan 0.000 0.507 204 I N 0.601 121.040 120.570 -0.218 0.000 2.325 204 I HA 0.247 4.416 4.170 -0.002 0.000 0.291 204 I C 0.820 176.870 176.117 -0.111 0.000 1.019 204 I CA -1.026 60.165 61.300 -0.181 0.000 1.302 204 I CB 0.825 38.683 38.000 -0.236 0.000 1.401 204 I HN 0.277 nan 8.210 nan 0.000 0.485 205 H N 7.070 126.057 119.070 -0.139 0.000 2.803 205 H HA 0.350 4.905 4.556 -0.002 0.000 0.330 205 H C -0.824 174.424 175.328 -0.133 0.000 1.057 205 H CA -0.044 55.936 56.048 -0.112 0.000 1.458 205 H CB 0.654 30.360 29.762 -0.094 0.000 1.470 205 H HN 0.459 nan 8.280 nan 0.000 0.560 206 L N 4.910 125.694 121.223 -0.731 0.000 2.312 206 L HA 0.316 4.654 4.340 -0.002 0.000 0.281 206 L C 0.146 176.469 176.870 -0.913 0.000 1.070 206 L CA -0.252 54.191 54.840 -0.661 0.000 0.805 206 L CB 1.153 42.975 42.059 -0.396 0.000 1.174 206 L HN 0.729 nan 8.230 nan 0.000 0.434 207 E N 2.876 122.584 120.200 -0.821 0.000 2.260 207 E HA 0.429 4.778 4.350 -0.002 0.000 0.266 207 E C -1.796 174.276 176.600 -0.879 0.000 0.887 207 E CA -0.598 55.459 56.400 -0.571 0.000 0.777 207 E CB 1.422 31.044 29.700 -0.131 0.000 1.205 207 E HN 0.272 nan 8.360 nan 0.000 0.414 208 F N 2.016 121.857 119.950 -0.182 0.000 2.458 208 F HA 0.284 4.809 4.527 -0.002 0.000 0.336 208 F C 0.619 176.342 175.800 -0.128 0.000 1.114 208 F CA -0.789 57.082 58.000 -0.214 0.000 0.987 208 F CB 1.939 40.893 39.000 -0.077 0.000 1.130 208 F HN 0.294 nan 8.300 nan 0.000 0.458 209 S N 0.394 116.114 115.700 0.034 0.000 2.564 209 S HA 0.308 4.777 4.470 -0.002 0.000 0.278 209 S C 0.249 174.945 174.600 0.160 0.000 1.333 209 S CA -0.759 57.561 58.200 0.201 0.000 1.048 209 S CB 0.731 64.111 63.200 0.299 0.000 0.900 209 S HN 0.795 nan 8.310 nan 0.000 0.505 210 T N 0.665 115.305 114.554 0.143 0.000 2.937 210 T HA 0.282 4.630 4.350 -0.002 0.000 0.316 210 T C -2.638 172.100 174.700 0.062 0.000 1.079 210 T CA -1.215 60.946 62.100 0.100 0.000 1.131 210 T CB -0.595 68.336 68.868 0.106 0.000 1.000 210 T HN 0.496 nan 8.240 nan 0.000 0.549 211 P HA 0.113 nan 4.420 nan 0.000 0.266 211 P C -0.029 177.232 177.300 -0.064 0.000 1.195 211 P CA 0.041 63.025 63.100 -0.194 0.000 0.768 211 P CB -0.188 31.335 31.700 -0.296 0.000 0.838 212 Y N -1.617 118.719 120.300 0.060 0.000 4.543 212 Y HA -0.350 4.199 4.550 -0.002 0.000 0.303 212 Y C 1.332 177.268 175.900 0.061 0.000 1.054 212 Y CA 2.095 60.227 58.100 0.054 0.000 1.902 212 Y CB -3.017 35.467 38.460 0.039 0.000 1.052 212 Y HN 0.681 nan 8.280 nan 0.000 0.448 213 H N -0.464 118.710 119.070 0.174 0.000 2.486 213 H HA 0.691 5.246 4.556 -0.002 0.000 0.239 213 H C -2.770 172.636 175.328 0.130 0.000 1.480 213 H CA -2.104 54.027 56.048 0.140 0.000 1.324 213 H CB 0.070 29.909 29.762 0.129 0.000 1.486 213 H HN 0.057 nan 8.280 nan 0.000 0.544 214 P HA 0.219 nan 4.420 nan 0.000 0.276 214 P C -0.418 176.964 177.300 0.136 0.000 1.264 214 P CA -0.093 63.098 63.100 0.153 0.000 0.769 214 P CB 1.011 32.791 31.700 0.133 0.000 0.840 215 Q N 1.534 121.440 119.800 0.176 0.000 2.333 215 Q HA 0.699 5.038 4.340 -0.002 0.000 0.267 215 Q C -0.324 175.692 176.000 0.026 0.000 1.012 215 Q CA -0.528 55.333 55.803 0.097 0.000 0.824 215 Q CB 1.843 30.639 28.738 0.097 0.000 1.290 215 Q HN 0.189 nan 8.270 nan 0.000 0.449 216 S N 1.422 117.060 115.700 -0.103 0.000 3.609 216 S HA 0.705 5.174 4.470 -0.002 0.000 0.182 216 S C -0.248 174.157 174.600 -0.326 0.000 0.942 216 S CA 0.056 58.053 58.200 -0.339 0.000 1.310 216 S CB 0.267 63.172 63.200 -0.492 0.000 1.020 216 S HN 0.906 nan 8.310 nan 0.000 0.841 217 S N -0.547 114.917 115.700 -0.394 0.000 2.596 217 S HA 0.623 5.092 4.470 -0.002 0.000 0.270 217 S C 0.861 175.337 174.600 -0.207 0.000 1.155 217 S CA -0.138 57.919 58.200 -0.238 0.000 0.827 217 S CB 0.852 63.914 63.200 -0.230 0.000 1.130 217 S HN 0.594 nan 8.310 nan 0.000 0.467 218 G N 1.486 110.206 108.800 -0.133 0.000 2.514 218 G HA2 -0.239 3.720 3.960 -0.002 0.000 0.217 218 G HA3 -0.239 3.720 3.960 -0.002 0.000 0.217 218 G C 1.141 175.961 174.900 -0.134 0.000 1.198 218 G CA 1.291 46.324 45.100 -0.112 0.000 0.780 218 G HN 0.894 nan 8.290 nan 0.000 0.565 219 K N -0.190 120.128 120.400 -0.136 0.000 2.044 219 K HA -0.120 4.199 4.320 -0.002 0.000 0.210 219 K C 2.603 179.100 176.600 -0.171 0.000 1.049 219 K CA 1.728 57.933 56.287 -0.136 0.000 0.927 219 K CB -0.302 32.131 32.500 -0.112 0.000 0.713 219 K HN 0.218 nan 8.250 nan 0.000 0.443 220 V N 1.302 121.065 119.914 -0.252 0.000 2.307 220 V HA -0.210 3.909 4.120 -0.002 0.000 0.245 220 V C 2.060 178.010 176.094 -0.240 0.000 1.045 220 V CA 1.934 64.041 62.300 -0.322 0.000 1.024 220 V CB -0.478 30.930 31.823 -0.691 0.000 0.651 220 V HN 0.395 nan 8.190 nan 0.000 0.449 221 E N -0.008 120.060 120.200 -0.220 0.000 2.070 221 E HA -0.257 4.092 4.350 -0.002 0.000 0.197 221 E C 2.498 179.032 176.600 -0.110 0.000 1.004 221 E CA 1.537 57.852 56.400 -0.142 0.000 0.805 221 E CB -0.210 29.422 29.700 -0.114 0.000 0.744 221 E HN 0.514 nan 8.360 nan 0.000 0.451 222 R N 0.710 121.143 120.500 -0.111 0.000 2.083 222 R HA -0.168 4.171 4.340 -0.002 0.000 0.237 222 R C 2.376 178.614 176.300 -0.103 0.000 1.137 222 R CA 1.390 57.432 56.100 -0.097 0.000 0.951 222 R CB -0.279 29.963 30.300 -0.097 0.000 0.851 222 R HN -0.080 nan 8.270 nan 0.000 0.434 223 K N 1.187 121.515 120.400 -0.120 0.000 2.034 223 K HA -0.166 4.153 4.320 -0.002 0.000 0.214 223 K C 1.681 178.216 176.600 -0.109 0.000 1.051 223 K CA 1.709 57.922 56.287 -0.124 0.000 0.931 223 K CB -0.477 31.943 32.500 -0.134 0.000 0.715 223 K HN 0.129 nan 8.250 nan 0.000 0.446 224 N N -0.036 118.605 118.700 -0.099 0.000 2.223 224 N HA -0.146 4.593 4.740 -0.002 0.000 0.185 224 N C 1.766 177.237 175.510 -0.065 0.000 1.016 224 N CA 1.316 54.322 53.050 -0.073 0.000 0.863 224 N CB -0.222 38.231 38.487 -0.056 0.000 0.983 224 N HN 0.289 nan 8.380 nan 0.000 0.429 225 S N 1.320 116.979 115.700 -0.068 0.000 2.343 225 S HA -0.143 4.326 4.470 -0.002 0.000 0.219 225 S C 1.248 175.808 174.600 -0.066 0.000 1.033 225 S CA 1.383 59.547 58.200 -0.059 0.000 1.014 225 S CB -0.207 62.959 63.200 -0.057 0.000 0.915 225 S HN 0.190 nan 8.310 nan 0.000 0.435 226 D N 1.326 121.679 120.400 -0.079 0.000 2.133 226 D HA -0.110 4.529 4.640 -0.002 0.000 0.195 226 D C 1.864 178.109 176.300 -0.093 0.000 0.997 226 D CA 1.335 55.283 54.000 -0.087 0.000 0.840 226 D CB -0.548 40.189 40.800 -0.104 0.000 0.947 226 D HN 0.479 nan 8.370 nan 0.000 0.452 227 I N 0.960 121.471 120.570 -0.098 0.000 2.099 227 I HA -0.290 3.878 4.170 -0.002 0.000 0.239 227 I C 2.352 178.415 176.117 -0.090 0.000 1.066 227 I CA 1.309 62.548 61.300 -0.102 0.000 1.324 227 I CB -0.193 37.749 38.000 -0.097 0.000 1.037 227 I HN -0.037 nan 8.210 nan 0.000 0.401 228 K N 0.501 120.855 120.400 -0.076 0.000 2.020 228 K HA -0.216 4.103 4.320 -0.002 0.000 0.212 228 K C 2.284 178.842 176.600 -0.071 0.000 1.050 228 K CA 1.518 57.762 56.287 -0.072 0.000 0.929 228 K CB -0.393 32.075 32.500 -0.054 0.000 0.714 228 K HN 0.314 nan 8.250 nan 0.000 0.443 229 R N 0.605 121.068 120.500 -0.062 0.000 2.081 229 R HA -0.119 4.220 4.340 -0.002 0.000 0.235 229 R C 2.415 178.681 176.300 -0.056 0.000 1.131 229 R CA 0.980 57.048 56.100 -0.054 0.000 0.960 229 R CB -0.483 29.789 30.300 -0.047 0.000 0.856 229 R HN 0.137 nan 8.270 nan 0.000 0.436 230 L N 1.316 122.498 121.223 -0.068 0.000 2.056 230 L HA -0.108 4.231 4.340 -0.002 0.000 0.207 230 L C 2.024 178.855 176.870 -0.063 0.000 1.078 230 L CA 1.484 56.283 54.840 -0.068 0.000 0.749 230 L CB -0.588 41.416 42.059 -0.092 0.000 0.901 230 L HN 0.116 nan 8.230 nan 0.000 0.433 231 L N -1.037 120.138 121.223 -0.080 0.000 1.956 231 L HA -0.287 4.052 4.340 -0.002 0.000 0.216 231 L C 2.367 179.192 176.870 -0.076 0.000 1.073 231 L CA 2.174 56.959 54.840 -0.091 0.000 0.762 231 L CB -1.285 40.688 42.059 -0.144 0.000 0.889 231 L HN 0.279 nan 8.230 nan 0.000 0.433 232 T N -0.711 113.797 114.554 -0.077 0.000 2.685 232 T HA -0.324 4.025 4.350 -0.002 0.000 0.268 232 T C 1.827 176.507 174.700 -0.034 0.000 1.034 232 T CA 2.012 64.077 62.100 -0.060 0.000 1.149 232 T CB -0.280 68.557 68.868 -0.051 0.000 0.860 232 T HN 0.239 nan 8.240 nan 0.000 0.449 233 K N 0.647 121.030 120.400 -0.028 0.000 2.063 233 K HA -0.003 4.316 4.320 -0.002 0.000 0.208 233 K C 2.090 178.691 176.600 0.001 0.000 1.048 233 K CA 1.200 57.479 56.287 -0.013 0.000 0.928 233 K CB -0.234 32.258 32.500 -0.014 0.000 0.713 233 K HN 0.321 nan 8.250 nan 0.000 0.442 234 L N 0.663 121.889 121.223 0.004 0.000 2.307 234 L HA 0.006 4.345 4.340 -0.002 0.000 0.211 234 L C 2.028 178.930 176.870 0.054 0.000 1.099 234 L CA 0.032 54.890 54.840 0.030 0.000 0.816 234 L CB -0.310 41.771 42.059 0.036 0.000 0.952 234 L HN 0.237 nan 8.230 nan 0.000 0.455 235 L N -0.570 120.678 121.223 0.041 0.000 2.362 235 L HA 0.062 4.401 4.340 -0.002 0.000 0.219 235 L C 1.036 177.938 176.870 0.054 0.000 1.134 235 L CA 0.502 55.383 54.840 0.067 0.000 0.807 235 L CB -1.409 40.653 42.059 0.004 0.000 0.927 235 L HN -0.023 nan 8.230 nan 0.000 0.447 236 V N -1.317 118.614 119.914 0.029 0.000 2.614 236 V HA 0.767 4.886 4.120 -0.002 0.000 0.291 236 V C 1.305 177.420 176.094 0.034 0.000 1.049 236 V CA -0.035 62.281 62.300 0.026 0.000 1.038 236 V CB 0.197 32.028 31.823 0.012 0.000 0.980 236 V HN 0.728 nan 8.190 nan 0.000 0.481 237 G N 4.430 113.251 108.800 0.034 0.000 2.579 237 G HA2 -0.259 3.700 3.960 -0.002 0.000 0.222 237 G HA3 -0.259 3.700 3.960 -0.002 0.000 0.222 237 G C 0.536 175.464 174.900 0.046 0.000 1.201 237 G CA 0.331 45.452 45.100 0.035 0.000 0.710 237 G HN 1.507 nan 8.290 nan 0.000 0.516 238 R N 0.204 120.741 120.500 0.062 0.000 2.644 238 R HA 0.456 4.795 4.340 -0.002 0.000 0.271 238 R C -2.318 174.057 176.300 0.124 0.000 1.687 238 R CA -1.062 55.086 56.100 0.080 0.000 1.655 238 R CB 1.804 32.150 30.300 0.077 0.000 1.285 238 R HN 0.272 nan 8.270 nan 0.000 0.643 239 P HA -0.042 nan 4.420 nan 0.000 0.242 239 P C 0.676 178.149 177.300 0.288 0.000 1.197 239 P CA 0.909 64.113 63.100 0.173 0.000 0.765 239 P CB 0.495 32.260 31.700 0.108 0.000 0.936 240 T N -2.909 111.768 114.554 0.205 0.000 3.016 240 T HA 0.236 4.585 4.350 -0.002 0.000 0.271 240 T C 1.353 176.065 174.700 0.020 0.000 0.968 240 T CA 0.533 62.707 62.100 0.124 0.000 0.891 240 T CB -0.277 68.632 68.868 0.069 0.000 1.149 240 T HN 0.038 nan 8.240 nan 0.000 0.524 241 K N 1.355 121.802 120.400 0.078 0.000 2.399 241 K HA 0.312 4.631 4.320 -0.002 0.000 0.204 241 K C 1.589 178.238 176.600 0.081 0.000 1.023 241 K CA 0.087 56.399 56.287 0.041 0.000 1.127 241 K CB -1.191 31.346 32.500 0.062 0.000 0.856 241 K HN 0.749 nan 8.250 nan 0.000 0.514 242 W N -1.206 120.150 121.300 0.094 0.000 2.402 242 W HA -0.209 4.450 4.660 -0.001 0.000 0.286 242 W C 1.563 178.130 176.519 0.081 0.000 1.221 242 W CA 0.880 58.267 57.345 0.070 0.000 1.257 242 W CB -0.747 28.743 29.460 0.050 0.000 1.120 242 W HN 0.387 nan 8.180 nan 0.000 0.551 243 Y N 3.126 123.132 120.300 -0.489 0.000 2.102 243 Y HA -0.329 4.220 4.550 -0.000 0.000 0.280 243 Y C 2.192 178.019 175.900 -0.122 0.000 1.178 243 Y CA 2.765 60.617 58.100 -0.414 0.000 1.146 243 Y CB -0.691 37.447 38.460 -0.535 0.000 0.968 243 Y HN -0.142 nan 8.280 nan 0.000 0.504 244 D N -0.024 120.439 120.400 0.106 0.000 2.264 244 D HA -0.120 4.519 4.640 -0.002 0.000 0.208 244 D C 1.885 178.192 176.300 0.012 0.000 0.966 244 D CA 1.310 55.355 54.000 0.076 0.000 0.864 244 D CB -0.061 40.800 40.800 0.102 0.000 0.933 244 D HN 0.456 nan 8.370 nan 0.000 0.499 245 L N 0.123 121.369 121.223 0.039 0.000 2.529 245 L HA 0.095 4.434 4.340 -0.002 0.000 0.223 245 L C 2.304 179.180 176.870 0.010 0.000 1.113 245 L CA -0.043 54.824 54.840 0.044 0.000 0.861 245 L CB 0.030 42.141 42.059 0.087 0.000 1.012 245 L HN -0.069 nan 8.230 nan 0.000 0.461 246 L N 0.493 121.708 121.223 -0.015 0.000 2.021 246 L HA -0.210 4.129 4.340 -0.002 0.000 0.215 246 L C -0.204 176.610 176.870 -0.092 0.000 1.074 246 L CA 1.785 56.592 54.840 -0.055 0.000 0.760 246 L CB -1.830 40.166 42.059 -0.106 0.000 0.889 246 L HN 0.248 nan 8.230 nan 0.000 0.433 247 P HA -0.189 nan 4.420 nan 0.000 0.215 247 P C 1.940 179.210 177.300 -0.050 0.000 1.157 247 P CA 1.326 64.388 63.100 -0.064 0.000 0.868 247 P CB 0.007 31.687 31.700 -0.033 0.000 0.788 248 V N -0.611 119.288 119.914 -0.024 0.000 2.591 248 V HA -0.139 3.979 4.120 -0.002 0.000 0.249 248 V C 2.179 178.221 176.094 -0.087 0.000 1.053 248 V CA 1.407 63.704 62.300 -0.005 0.000 1.068 248 V CB -0.901 30.958 31.823 0.060 0.000 0.689 248 V HN -0.125 nan 8.190 nan 0.000 0.462 249 V N 0.120 119.980 119.914 -0.091 0.000 2.324 249 V HA -0.363 3.756 4.120 -0.002 0.000 0.250 249 V C 2.503 178.464 176.094 -0.222 0.000 1.060 249 V CA 2.748 64.963 62.300 -0.143 0.000 1.042 249 V CB -0.685 31.080 31.823 -0.097 0.000 0.650 249 V HN 0.626 nan 8.190 nan 0.000 0.450 250 Q N -1.014 118.658 119.800 -0.213 0.000 2.083 250 Q HA -0.090 4.249 4.340 -0.002 0.000 0.198 250 Q C 2.331 178.129 176.000 -0.337 0.000 0.969 250 Q CA 1.292 56.920 55.803 -0.292 0.000 0.838 250 Q CB -0.136 28.444 28.738 -0.263 0.000 0.900 250 Q HN 0.553 nan 8.270 nan 0.000 0.436 251 L N 0.126 121.206 121.223 -0.238 0.000 2.042 251 L HA -0.246 4.093 4.340 -0.002 0.000 0.210 251 L C 2.455 179.068 176.870 -0.428 0.000 1.076 251 L CA 1.051 55.777 54.840 -0.190 0.000 0.749 251 L CB -0.632 41.430 42.059 0.006 0.000 0.893 251 L HN 0.240 nan 8.230 nan 0.000 0.432 252 A N 0.501 122.890 122.820 -0.717 0.000 1.842 252 A HA -0.240 4.079 4.320 -0.002 0.000 0.217 252 A C 2.182 179.405 177.584 -0.602 0.000 1.206 252 A CA 1.863 53.244 52.037 -1.094 0.000 0.630 252 A CB -1.082 17.432 19.000 -0.810 0.000 0.839 252 A HN 0.348 nan 8.150 nan 0.000 0.447 253 L N -0.262 120.699 121.223 -0.437 0.000 2.103 253 L HA -0.284 4.055 4.340 -0.002 0.000 0.215 253 L C 2.069 178.719 176.870 -0.367 0.000 1.080 253 L CA 1.652 56.279 54.840 -0.355 0.000 0.764 253 L CB -0.635 41.219 42.059 -0.342 0.000 0.890 253 L HN 0.472 nan 8.230 nan 0.000 0.435 254 N N -0.884 117.557 118.700 -0.431 0.000 2.405 254 N HA -0.020 4.719 4.740 -0.002 0.000 0.175 254 N C 0.797 176.212 175.510 -0.159 0.000 1.051 254 N CA 0.491 53.271 53.050 -0.449 0.000 0.899 254 N CB 0.070 38.054 38.487 -0.838 0.000 1.000 254 N HN 0.397 nan 8.380 nan 0.000 0.451 255 N N 0.657 119.276 118.700 -0.134 0.000 2.320 255 N HA 0.058 4.797 4.740 -0.002 0.000 0.237 255 N C -0.484 175.042 175.510 0.028 0.000 1.129 255 N CA 0.194 53.250 53.050 0.009 0.000 0.854 255 N CB 0.724 39.278 38.487 0.112 0.000 1.083 255 N HN -0.041 nan 8.380 nan 0.000 0.504 256 T N 1.084 115.610 114.554 -0.047 0.000 2.771 256 T HA 0.083 4.432 4.350 -0.002 0.000 0.291 256 T C -0.221 174.514 174.700 0.058 0.000 0.954 256 T CA -0.303 61.794 62.100 -0.006 0.000 1.045 256 T CB 0.717 69.529 68.868 -0.094 0.000 0.917 256 T HN 0.122 nan 8.240 nan 0.000 0.484 257 Y N 3.715 124.011 120.300 -0.007 0.000 2.526 257 Y HA 0.268 4.817 4.550 -0.002 0.000 0.330 257 Y C 0.696 176.584 175.900 -0.019 0.000 1.156 257 Y CA -0.412 57.689 58.100 0.001 0.000 1.419 257 Y CB 0.470 38.932 38.460 0.003 0.000 1.250 257 Y HN 0.547 nan 8.280 nan 0.000 0.540 258 S N 8.790 124.084 115.700 -0.676 0.000 2.439 258 S HA 0.284 4.752 4.470 -0.002 0.000 0.282 258 S C -1.598 172.430 174.600 -0.954 0.000 1.170 258 S CA -1.485 56.350 58.200 -0.608 0.000 1.054 258 S CB 0.759 63.764 63.200 -0.326 0.000 0.956 258 S HN 0.671 nan 8.310 nan 0.000 0.490 259 P HA -0.175 nan 4.420 nan 0.000 0.217 259 P C 1.578 178.727 177.300 -0.252 0.000 1.162 259 P CA 1.060 63.965 63.100 -0.324 0.000 0.901 259 P CB -0.033 31.576 31.700 -0.151 0.000 0.793 260 V N -1.220 118.567 119.914 -0.211 0.000 2.229 260 V HA -0.149 3.970 4.120 -0.002 0.000 0.243 260 V C 1.634 177.644 176.094 -0.141 0.000 1.042 260 V CA 1.268 63.485 62.300 -0.138 0.000 1.000 260 V CB -1.000 30.762 31.823 -0.103 0.000 0.637 260 V HN -0.023 nan 8.190 nan 0.000 0.446 261 L N 0.008 121.134 121.223 -0.161 0.000 2.418 261 L HA 0.346 4.685 4.340 -0.002 0.000 0.265 261 L C 1.533 178.258 176.870 -0.242 0.000 1.143 261 L CA 0.548 55.310 54.840 -0.130 0.000 0.809 261 L CB 0.344 42.385 42.059 -0.029 0.000 1.124 261 L HN 0.189 nan 8.230 nan 0.000 0.456 262 K N 1.982 122.186 120.400 -0.327 0.000 2.589 262 K HA 0.038 4.357 4.320 -0.002 0.000 0.192 262 K C -0.319 176.063 176.600 -0.364 0.000 1.029 262 K CA 1.020 57.067 56.287 -0.400 0.000 1.031 262 K CB -0.927 31.177 32.500 -0.661 0.000 0.821 262 K HN 0.473 nan 8.250 nan 0.000 0.502 263 Y N -0.837 119.513 120.300 0.083 0.000 2.605 263 Y HA 0.421 4.969 4.550 -0.002 0.000 0.343 263 Y C 0.853 176.789 175.900 0.059 0.000 1.036 263 Y CA -1.532 56.642 58.100 0.124 0.000 1.065 263 Y CB 1.627 40.135 38.460 0.080 0.000 1.288 263 Y HN 0.058 nan 8.280 nan 0.000 0.481 264 T N -1.930 112.812 114.554 0.314 0.000 2.849 264 T HA 0.268 4.616 4.350 -0.002 0.000 0.284 264 T C -2.230 172.556 174.700 0.144 0.000 1.004 264 T CA -1.834 60.372 62.100 0.176 0.000 1.021 264 T CB 1.503 70.481 68.868 0.184 0.000 1.013 264 T HN 0.288 nan 8.240 nan 0.000 0.527 265 P HA -0.131 nan 4.420 nan 0.000 0.215 265 P C 1.359 178.782 177.300 0.205 0.000 1.157 265 P CA 1.440 64.590 63.100 0.082 0.000 0.868 265 P CB -0.194 31.478 31.700 -0.046 0.000 0.788 266 H N 0.035 119.217 119.070 0.185 0.000 2.289 266 H HA -0.215 4.340 4.556 -0.002 0.000 0.294 266 H C 2.023 177.438 175.328 0.146 0.000 1.095 266 H CA 2.124 58.348 56.048 0.293 0.000 1.256 266 H CB -0.330 29.635 29.762 0.339 0.000 1.359 266 H HN 0.130 nan 8.280 nan 0.000 0.487 267 Q N -0.105 119.911 119.800 0.361 0.000 2.096 267 Q HA -0.148 4.191 4.340 -0.002 0.000 0.204 267 Q C 2.594 178.576 176.000 -0.029 0.000 0.982 267 Q CA 1.606 57.526 55.803 0.196 0.000 0.850 267 Q CB -0.027 28.797 28.738 0.142 0.000 0.901 267 Q HN 0.543 nan 8.270 nan 0.000 0.422 268 L N -0.010 121.181 121.223 -0.053 0.000 2.217 268 L HA -0.147 4.192 4.340 -0.002 0.000 0.211 268 L C 2.200 178.930 176.870 -0.233 0.000 1.107 268 L CA 0.208 54.969 54.840 -0.130 0.000 0.783 268 L CB -0.208 41.814 42.059 -0.062 0.000 0.919 268 L HN 0.242 nan 8.230 nan 0.000 0.442 269 L N -0.749 120.241 121.223 -0.388 0.000 2.068 269 L HA -0.056 4.283 4.340 -0.002 0.000 0.204 269 L C 1.854 178.339 176.870 -0.643 0.000 1.076 269 L CA 1.951 56.351 54.840 -0.734 0.000 0.753 269 L CB -0.401 40.822 42.059 -1.393 0.000 0.910 269 L HN 0.069 nan 8.230 nan 0.000 0.439 270 F N -0.985 118.839 119.950 -0.209 0.000 2.720 270 F HA 0.367 4.893 4.527 -0.002 0.000 0.301 270 F C 1.682 177.427 175.800 -0.092 0.000 1.103 270 F CA 0.239 58.135 58.000 -0.173 0.000 1.291 270 F CB -0.031 38.797 39.000 -0.287 0.000 1.086 270 F HN 0.165 nan 8.300 nan 0.000 0.592 271 G N 2.333 111.166 108.800 0.055 0.000 2.176 271 G HA2 -0.305 3.654 3.960 -0.002 0.000 0.252 271 G HA3 -0.305 3.654 3.960 -0.002 0.000 0.252 271 G C -0.111 174.824 174.900 0.058 0.000 1.024 271 G CA 0.611 45.716 45.100 0.009 0.000 0.755 271 G HN 0.499 nan 8.290 nan 0.000 0.507 272 I N -4.744 115.918 120.570 0.153 0.000 3.102 272 I HA 0.696 4.865 4.170 -0.002 0.000 0.310 272 I C -0.605 175.659 176.117 0.244 0.000 1.246 272 I CA -1.707 59.693 61.300 0.167 0.000 0.979 272 I CB 1.345 39.447 38.000 0.169 0.000 1.267 272 I HN -0.169 nan 8.210 nan 0.000 0.451 273 D N 1.972 122.461 120.400 0.149 0.000 2.368 273 D HA 0.280 4.919 4.640 -0.002 0.000 0.240 273 D C -0.074 176.234 176.300 0.013 0.000 1.169 273 D CA 0.158 54.212 54.000 0.090 0.000 0.906 273 D CB 1.338 42.168 40.800 0.050 0.000 1.187 273 D HN 0.676 nan 8.370 nan 0.000 0.435 274 S N 0.459 116.027 115.700 -0.221 0.000 2.654 274 S HA 0.197 4.666 4.470 -0.002 0.000 0.283 274 S C 0.726 175.237 174.600 -0.148 0.000 1.180 274 S CA -0.690 57.236 58.200 -0.456 0.000 1.021 274 S CB 0.832 63.549 63.200 -0.806 0.000 1.018 274 S HN 0.272 nan 8.310 nan 0.000 0.532 275 N N 1.160 119.810 118.700 -0.082 0.000 2.412 275 N HA 0.050 4.788 4.740 -0.002 0.000 0.184 275 N C -0.007 175.481 175.510 -0.037 0.000 1.101 275 N CA 0.620 53.648 53.050 -0.036 0.000 0.881 275 N CB 0.260 38.742 38.487 -0.008 0.000 0.969 275 N HN 0.811 nan 8.380 nan 0.000 0.459 276 T N -0.746 113.789 114.554 -0.032 0.000 3.241 276 T HA 0.429 4.778 4.350 -0.002 0.000 0.387 276 T C -3.086 171.633 174.700 0.032 0.000 1.451 276 T CA -1.992 60.099 62.100 -0.014 0.000 1.363 276 T CB 1.929 70.839 68.868 0.071 0.000 1.074 276 T HN -0.183 nan 8.240 nan 0.000 0.598 277 P HA 0.447 nan 4.420 nan 0.000 0.281 277 P C -0.927 176.378 177.300 0.010 0.000 1.249 277 P CA -0.733 62.390 63.100 0.039 0.000 0.810 277 P CB 0.494 32.188 31.700 -0.010 0.000 1.008 278 F N 0.790 120.724 119.950 -0.027 0.000 2.334 278 F HA 0.369 4.894 4.527 -0.002 0.000 0.343 278 F C 1.472 177.262 175.800 -0.016 0.000 1.136 278 F CA -0.389 57.599 58.000 -0.022 0.000 1.237 278 F CB 0.216 39.202 39.000 -0.022 0.000 1.525 278 F HN 0.324 nan 8.300 nan 0.000 0.528 279 A N 1.147 123.985 122.820 0.030 0.000 1.933 279 A HA -0.173 4.146 4.320 -0.002 0.000 0.218 279 A C 1.274 178.873 177.584 0.025 0.000 1.175 279 A CA 1.020 53.062 52.037 0.009 0.000 0.628 279 A CB -0.395 18.583 19.000 -0.035 0.000 0.814 279 A HN 0.483 nan 8.150 nan 0.000 0.444 280 N N 1.681 120.397 118.700 0.027 0.000 2.543 280 N HA 0.301 5.040 4.740 -0.002 0.000 0.289 280 N C 0.217 175.785 175.510 0.096 0.000 1.223 280 N CA 0.812 53.890 53.050 0.047 0.000 1.080 280 N CB -0.489 38.017 38.487 0.032 0.000 1.450 280 N HN 0.609 nan 8.380 nan 0.000 0.501 281 Q N 0.935 120.778 119.800 0.071 0.000 2.244 281 Q HA 0.045 4.384 4.340 -0.002 0.000 0.276 281 Q C 0.069 176.098 176.000 0.049 0.000 1.122 281 Q CA 0.025 55.868 55.803 0.066 0.000 0.920 281 Q CB -0.018 28.754 28.738 0.056 0.000 1.186 281 Q HN 0.471 nan 8.270 nan 0.000 0.393 282 D N 0.827 121.256 120.400 0.048 0.000 2.433 282 D HA 0.267 4.906 4.640 -0.002 0.000 0.255 282 D C 1.847 178.158 176.300 0.018 0.000 1.226 282 D CA 0.778 54.800 54.000 0.037 0.000 1.015 282 D CB 1.195 42.020 40.800 0.043 0.000 1.091 282 D HN 0.583 nan 8.370 nan 0.000 0.527 283 T N -0.794 113.768 114.554 0.013 0.000 2.737 283 T HA -0.164 4.185 4.350 -0.002 0.000 0.265 283 T C 1.690 176.389 174.700 -0.002 0.000 1.038 283 T CA 1.187 63.290 62.100 0.005 0.000 1.144 283 T CB -0.245 68.626 68.868 0.005 0.000 0.866 283 T HN 0.365 nan 8.240 nan 0.000 0.434 284 L N 0.412 121.632 121.223 -0.004 0.000 5.144 284 L HA -0.169 4.170 4.340 -0.002 0.000 0.440 284 L C -0.566 176.294 176.870 -0.016 0.000 1.049 284 L CA 1.616 56.447 54.840 -0.015 0.000 1.070 284 L CB -1.557 40.488 42.059 -0.023 0.000 1.866 284 L HN 0.490 nan 8.230 nan 0.000 0.743 285 D N -0.108 120.286 120.400 -0.010 0.000 2.217 285 D HA 0.531 5.170 4.640 -0.002 0.000 0.248 285 D C 0.051 176.346 176.300 -0.007 0.000 1.008 285 D CA -0.570 53.424 54.000 -0.010 0.000 0.914 285 D CB 1.139 41.934 40.800 -0.008 0.000 1.182 285 D HN 0.038 nan 8.370 nan 0.000 0.451 286 L N 1.696 122.915 121.223 -0.008 0.000 2.433 286 L HA 0.101 4.440 4.340 -0.002 0.000 0.275 286 L C 1.403 178.272 176.870 -0.002 0.000 1.128 286 L CA -0.138 54.699 54.840 -0.005 0.000 0.875 286 L CB 0.007 42.062 42.059 -0.007 0.000 1.171 286 L HN 0.331 nan 8.230 nan 0.000 0.463 287 T N -0.227 114.327 114.554 0.000 0.000 2.900 287 T HA 0.112 4.461 4.350 -0.002 0.000 0.307 287 T C 1.269 175.970 174.700 0.001 0.000 1.065 287 T CA -0.410 61.691 62.100 0.001 0.000 1.105 287 T CB 0.784 69.654 68.868 0.003 0.000 0.979 287 T HN 0.641 nan 8.240 nan 0.000 0.544 288 R N 0.738 121.239 120.500 0.001 0.000 2.159 288 R HA -0.119 4.220 4.340 -0.002 0.000 0.237 288 R C 2.384 178.685 176.300 0.002 0.000 1.131 288 R CA 1.766 57.867 56.100 0.001 0.000 0.982 288 R CB -0.183 30.118 30.300 0.001 0.000 0.868 288 R HN 0.838 nan 8.270 nan 0.000 0.453 289 E N -0.104 120.098 120.200 0.003 0.000 2.118 289 E HA -0.218 4.131 4.350 -0.002 0.000 0.195 289 E C 1.630 178.233 176.600 0.005 0.000 0.992 289 E CA 1.386 57.788 56.400 0.004 0.000 0.804 289 E CB 0.075 29.778 29.700 0.005 0.000 0.741 289 E HN 0.479 nan 8.360 nan 0.000 0.458 290 E N 0.324 120.527 120.200 0.004 0.000 2.230 290 E HA -0.097 4.252 4.350 -0.002 0.000 0.192 290 E C 1.815 178.416 176.600 0.002 0.000 0.987 290 E CA 0.370 56.773 56.400 0.004 0.000 0.841 290 E CB 0.139 29.842 29.700 0.004 0.000 0.783 290 E HN 0.242 nan 8.360 nan 0.000 0.481 291 E N 0.441 120.641 120.200 0.001 0.000 2.106 291 E HA -0.175 4.173 4.350 -0.002 0.000 0.192 291 E C 2.368 178.968 176.600 0.000 0.000 0.984 291 E CA 1.300 57.700 56.400 -0.001 0.000 0.806 291 E CB -0.152 29.547 29.700 -0.002 0.000 0.750 291 E HN 0.271 nan 8.360 nan 0.000 0.458 292 L N 0.573 121.796 121.223 0.001 0.000 2.240 292 L HA 0.048 4.387 4.340 -0.002 0.000 0.211 292 L C 2.255 179.127 176.870 0.003 0.000 1.106 292 L CA 1.940 56.781 54.840 0.002 0.000 0.793 292 L CB -1.037 41.023 42.059 0.002 0.000 0.927 292 L HN 0.233 nan 8.230 nan 0.000 0.446 293 S N -2.248 113.454 115.700 0.004 0.000 2.557 293 S HA 0.468 4.937 4.470 -0.002 0.000 0.223 293 S C 1.581 176.185 174.600 0.006 0.000 0.969 293 S CA 0.913 59.117 58.200 0.006 0.000 0.927 293 S CB -0.137 63.069 63.200 0.008 0.000 0.806 293 S HN 1.123 nan 8.310 nan 0.000 0.489 294 L N 0.074 121.299 121.223 0.004 0.000 2.425 294 L HA 0.731 5.070 4.340 -0.002 0.000 0.215 294 L C 2.851 179.722 176.870 0.000 0.000 1.065 294 L CA 1.040 55.880 54.840 0.002 0.000 0.842 294 L CB -1.704 40.354 42.059 -0.002 0.000 1.033 294 L HN 0.586 nan 8.230 nan 0.000 0.474 295 L N -1.127 120.096 121.223 0.000 0.000 2.551 295 L HA 0.337 4.676 4.340 -0.002 0.000 0.228 295 L C 2.425 179.296 176.870 0.002 0.000 1.153 295 L CA 2.400 57.240 54.840 0.000 0.000 0.851 295 L CB -1.915 40.144 42.059 -0.000 0.000 0.959 295 L HN 0.837 nan 8.230 nan 0.000 0.451 296 Q N -0.867 118.935 119.800 0.003 0.000 2.324 296 Q HA 0.158 4.497 4.340 -0.002 0.000 0.207 296 Q C 2.182 178.186 176.000 0.006 0.000 0.928 296 Q CA 1.962 57.768 55.803 0.005 0.000 0.890 296 Q CB -0.782 27.959 28.738 0.005 0.000 1.001 296 Q HN 0.928 nan 8.270 nan 0.000 0.517 297 E N 0.178 120.382 120.200 0.007 0.000 2.031 297 E HA 0.161 4.510 4.350 -0.002 0.000 0.193 297 E C 1.636 178.241 176.600 0.008 0.000 0.994 297 E CA 1.741 58.147 56.400 0.010 0.000 0.800 297 E CB -1.047 28.660 29.700 0.013 0.000 0.752 297 E HN 1.388 nan 8.360 nan 0.000 0.447 298 I N 0.951 121.524 120.570 0.004 0.000 2.212 298 I HA 0.739 4.908 4.170 -0.002 0.000 0.285 298 I C 0.778 176.896 176.117 0.002 0.000 1.116 298 I CA 0.634 61.935 61.300 0.002 0.000 1.644 298 I CB -1.433 36.565 38.000 -0.003 0.000 1.485 298 I HN 0.797 nan 8.210 nan 0.000 0.728 299 R N 0.000 120.502 120.500 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 0.003 0.000 0.921 299 R CB 0.000 30.302 30.300 0.003 0.000 0.687 299 R HN 0.000 nan 8.270 nan 0.000 0.535