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 3oye_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 0.000 176.301 176.300 0.002 0.000 2.045 116 D CA 0.000 54.001 54.000 0.002 0.000 0.868 116 D CB 0.000 40.803 40.800 0.005 0.000 0.688 117 R N 1.524 122.025 120.500 0.002 0.000 2.457 117 R HA 0.806 5.145 4.340 -0.002 0.000 0.284 117 R C -2.126 174.176 176.300 0.004 0.000 1.024 117 R CA -1.334 54.767 56.100 0.002 0.000 1.025 117 R CB -0.160 30.140 30.300 -0.001 0.000 1.063 117 R HN 0.028 nan 8.270 nan 0.000 0.493 118 P HA -0.051 nan 4.420 nan 0.000 0.269 118 P C -0.907 176.395 177.300 0.004 0.000 1.209 118 P CA -0.350 62.753 63.100 0.005 0.000 0.776 118 P CB 0.550 32.252 31.700 0.004 0.000 0.876 119 Q N 1.910 121.714 119.800 0.007 0.000 2.332 119 Q HA 0.133 4.472 4.340 -0.002 0.000 0.263 119 Q C -0.406 175.591 176.000 -0.004 0.000 0.979 119 Q CA 0.142 55.951 55.803 0.010 0.000 0.885 119 Q CB 0.470 29.220 28.738 0.021 0.000 1.218 119 Q HN 0.227 nan 8.270 nan 0.000 0.405 120 K N 3.527 123.921 120.400 -0.010 0.000 2.443 120 K HA 0.526 4.845 4.320 -0.002 0.000 0.251 120 K C -2.626 173.922 176.600 -0.086 0.000 0.972 120 K CA -2.286 53.974 56.287 -0.044 0.000 0.833 120 K CB 1.356 33.840 32.500 -0.026 0.000 1.317 120 K HN 0.437 nan 8.250 nan 0.000 0.441 121 P HA 0.091 nan 4.420 nan 0.000 0.267 121 P C -0.383 176.664 177.300 -0.422 0.000 1.200 121 P CA 0.284 63.104 63.100 -0.467 0.000 0.772 121 P CB 0.005 31.181 31.700 -0.874 0.000 0.855 122 F N -1.249 118.767 119.950 0.111 0.000 2.748 122 F HA -0.266 4.259 4.527 -0.002 0.000 0.370 122 F C 1.223 176.904 175.800 -0.198 0.000 0.620 122 F CA 0.418 58.347 58.000 -0.119 0.000 1.233 122 F CB -1.951 36.970 39.000 -0.132 0.000 1.708 122 F HN 0.270 nan 8.300 nan 0.000 0.298 123 D N 0.725 121.144 120.400 0.032 0.000 2.144 123 D HA -0.008 4.631 4.640 -0.002 0.000 0.200 123 D C 0.895 177.164 176.300 -0.053 0.000 0.978 123 D CA 1.687 55.683 54.000 -0.006 0.000 0.833 123 D CB 0.140 40.949 40.800 0.016 0.000 0.961 123 D HN 0.428 nan 8.370 nan 0.000 0.470 124 K N -0.409 119.976 120.400 -0.025 0.000 2.571 124 K HA 0.175 4.494 4.320 -0.002 0.000 0.252 124 K C -1.761 174.896 176.600 0.094 0.000 0.956 124 K CA -0.510 55.715 56.287 -0.102 0.000 0.822 124 K CB 0.960 33.362 32.500 -0.163 0.000 1.286 124 K HN -0.331 nan 8.250 nan 0.000 0.439 125 F N 3.833 123.685 119.950 -0.163 0.000 2.420 125 F HA 0.480 5.006 4.527 -0.002 0.000 0.342 125 F C -0.293 175.370 175.800 -0.228 0.000 1.113 125 F CA -1.091 56.881 58.000 -0.046 0.000 1.059 125 F CB 0.811 39.839 39.000 0.047 0.000 1.128 125 F HN 0.327 nan 8.300 nan 0.000 0.475 126 F N 4.673 124.763 119.950 0.234 0.000 2.404 126 F HA 0.525 5.051 4.527 -0.002 0.000 0.354 126 F C 0.437 176.272 175.800 0.058 0.000 1.122 126 F CA -0.784 57.292 58.000 0.126 0.000 1.080 126 F CB 1.053 40.092 39.000 0.063 0.000 1.131 126 F HN 0.280 nan 8.300 nan 0.000 0.471 127 I N -0.059 120.564 120.570 0.090 0.000 2.740 127 I HA 0.892 5.061 4.170 -0.002 0.000 0.303 127 I C -1.453 174.571 176.117 -0.156 0.000 1.044 127 I CA -0.619 60.630 61.300 -0.085 0.000 1.064 127 I CB 2.400 40.248 38.000 -0.252 0.000 1.249 127 I HN 0.454 nan 8.210 nan 0.000 0.433 128 D N 2.030 122.359 120.400 -0.117 0.000 2.783 128 D HA 0.391 5.030 4.640 -0.002 0.000 0.253 128 D C -2.056 174.263 176.300 0.031 0.000 1.206 128 D CA -0.321 53.713 54.000 0.057 0.000 0.740 128 D CB 1.437 42.305 40.800 0.113 0.000 1.313 128 D HN 0.564 nan 8.370 nan 0.000 0.427 129 Y N 0.525 120.989 120.300 0.273 0.000 2.457 129 Y HA 0.685 5.235 4.550 -0.001 0.000 0.333 129 Y C 0.078 176.082 175.900 0.174 0.000 1.119 129 Y CA -0.646 57.593 58.100 0.231 0.000 1.143 129 Y CB 1.638 40.229 38.460 0.218 0.000 1.230 129 Y HN 0.209 nan 8.280 nan 0.000 0.469 130 I N 2.249 123.026 120.570 0.346 0.000 2.447 130 I HA 0.713 4.881 4.170 -0.002 0.000 0.287 130 I C 0.047 176.204 176.117 0.066 0.000 1.023 130 I CA -0.199 61.188 61.300 0.145 0.000 1.083 130 I CB 1.639 39.645 38.000 0.009 0.000 1.245 130 I HN 0.787 nan 8.210 nan 0.000 0.434 131 G N 5.971 114.733 108.800 -0.063 0.000 2.359 131 G HA2 0.197 4.155 3.960 -0.002 0.000 0.293 131 G HA3 0.197 4.155 3.960 -0.002 0.000 0.293 131 G C -3.263 171.406 174.900 -0.385 0.000 1.300 131 G CA -0.908 43.929 45.100 -0.438 0.000 0.888 131 G HN 0.326 nan 8.290 nan 0.000 0.541 132 P HA 0.569 nan 4.420 nan 0.000 0.270 132 P C -0.189 176.864 177.300 -0.411 0.000 1.223 132 P CA -0.184 62.473 63.100 -0.738 0.000 0.785 132 P CB 0.482 31.991 31.700 -0.318 0.000 0.923 133 L N 1.326 122.366 121.223 -0.306 0.000 2.257 133 L HA 0.561 4.900 4.340 -0.002 0.000 0.257 133 L C -2.431 174.481 176.870 0.070 0.000 1.033 133 L CA -2.730 52.020 54.840 -0.151 0.000 0.835 133 L CB 1.418 43.268 42.059 -0.349 0.000 1.398 133 L HN 0.144 nan 8.230 nan 0.000 0.429 134 P HA 0.152 nan 4.420 nan 0.000 0.267 134 P C -2.500 175.019 177.300 0.364 0.000 1.209 134 P CA -1.010 62.217 63.100 0.211 0.000 0.763 134 P CB -0.219 31.597 31.700 0.194 0.000 0.816 135 P HA -0.101 nan 4.420 nan 0.000 0.257 135 P C -0.160 177.183 177.300 0.072 0.000 1.153 135 P CA 1.035 64.231 63.100 0.159 0.000 0.762 135 P CB 0.154 31.895 31.700 0.067 0.000 0.743 136 S N 3.654 119.295 115.700 -0.099 0.000 2.707 136 S HA 0.142 4.611 4.470 -0.002 0.000 0.312 136 S C -0.173 174.253 174.600 -0.290 0.000 1.116 136 S CA -0.412 57.540 58.200 -0.413 0.000 1.078 136 S CB 0.020 62.459 63.200 -1.270 0.000 0.997 136 S HN 0.447 nan 8.310 nan 0.000 0.477 137 Q N 2.511 122.179 119.800 -0.221 0.000 2.434 137 Q HA -0.223 4.116 4.340 -0.002 0.000 0.299 137 Q C 0.888 176.778 176.000 -0.184 0.000 1.286 137 Q CA 1.056 56.725 55.803 -0.224 0.000 0.872 137 Q CB -2.280 26.186 28.738 -0.454 0.000 1.193 137 Q HN 1.668 nan 8.270 nan 0.000 0.466 138 G N -1.249 107.461 108.800 -0.150 0.000 2.168 138 G HA2 -0.352 3.607 3.960 -0.002 0.000 0.257 138 G HA3 -0.352 3.607 3.960 -0.002 0.000 0.257 138 G C -0.256 174.484 174.900 -0.266 0.000 0.997 138 G CA 0.725 45.712 45.100 -0.189 0.000 0.708 138 G HN 0.428 nan 8.290 nan 0.000 0.520 139 Y N -1.481 118.804 120.300 -0.026 0.000 2.419 139 Y HA 0.698 5.247 4.550 -0.001 0.000 0.328 139 Y C 1.395 177.509 175.900 0.356 0.000 1.162 139 Y CA -0.761 57.429 58.100 0.151 0.000 1.174 139 Y CB 1.532 40.073 38.460 0.136 0.000 1.228 139 Y HN -0.051 nan 8.280 nan 0.000 0.473 140 L N 0.447 122.060 121.223 0.649 0.000 3.017 140 L HA 0.275 4.614 4.340 -0.002 0.000 0.265 140 L C -0.934 176.057 176.870 0.201 0.000 1.128 140 L CA -0.027 55.081 54.840 0.448 0.000 0.984 140 L CB 0.602 42.828 42.059 0.278 0.000 1.464 140 L HN 0.548 nan 8.230 nan 0.000 0.556 141 Y N -0.749 119.778 120.300 0.379 0.000 2.630 141 Y HA 0.625 5.174 4.550 -0.003 0.000 0.337 141 Y C -0.302 175.787 175.900 0.315 0.000 1.051 141 Y CA -1.055 57.196 58.100 0.252 0.000 1.121 141 Y CB 2.279 40.863 38.460 0.207 0.000 1.299 141 Y HN -0.467 nan 8.280 nan 0.000 0.498 142 V N 2.791 122.938 119.914 0.389 0.000 2.525 142 V HA 0.280 4.399 4.120 -0.002 0.000 0.299 142 V C -1.098 175.161 176.094 0.274 0.000 1.034 142 V CA -0.745 61.723 62.300 0.281 0.000 0.863 142 V CB 1.755 33.605 31.823 0.044 0.000 0.999 142 V HN 0.489 nan 8.190 nan 0.000 0.423 143 L N 6.880 128.228 121.223 0.208 0.000 2.290 143 L HA 0.596 4.935 4.340 -0.002 0.000 0.284 143 L C -0.349 176.525 176.870 0.006 0.000 1.078 143 L CA 0.412 55.195 54.840 -0.095 0.000 0.815 143 L CB 1.380 43.370 42.059 -0.116 0.000 1.162 143 L HN 0.454 nan 8.230 nan 0.000 0.435 144 V N 6.209 126.096 119.914 -0.045 0.000 2.370 144 V HA 0.503 4.622 4.120 -0.002 0.000 0.283 144 V C -0.377 175.738 176.094 0.034 0.000 1.023 144 V CA -0.621 61.680 62.300 0.002 0.000 0.857 144 V CB 1.595 33.418 31.823 -0.000 0.000 0.985 144 V HN 0.545 nan 8.190 nan 0.000 0.443 145 V N 5.537 125.506 119.914 0.091 0.000 2.487 145 V HA 0.591 4.709 4.120 -0.002 0.000 0.298 145 V C -0.378 175.810 176.094 0.157 0.000 1.028 145 V CA -0.619 61.756 62.300 0.125 0.000 0.860 145 V CB 1.953 33.854 31.823 0.129 0.000 0.991 145 V HN 0.562 nan 8.190 nan 0.000 0.427 146 V N 3.178 123.182 119.914 0.150 0.000 2.577 146 V HA 0.354 4.473 4.120 -0.002 0.000 0.303 146 V C -0.534 175.716 176.094 0.260 0.000 1.042 146 V CA -0.597 61.795 62.300 0.153 0.000 0.872 146 V CB 2.115 34.003 31.823 0.107 0.000 0.998 146 V HN 1.009 nan 8.190 nan 0.000 0.423 147 D N 3.616 124.169 120.400 0.256 0.000 2.390 147 D HA 0.331 4.969 4.640 -0.002 0.000 0.249 147 D C 1.319 177.827 176.300 0.347 0.000 1.144 147 D CA 0.889 55.138 54.000 0.415 0.000 0.880 147 D CB 1.922 42.975 40.800 0.422 0.000 1.182 147 D HN 0.563 nan 8.370 nan 0.000 0.451 148 G N 3.567 112.633 108.800 0.444 0.000 2.433 148 G HA2 -0.271 3.688 3.960 -0.002 0.000 0.216 148 G HA3 -0.271 3.688 3.960 -0.002 0.000 0.216 148 G C 1.306 176.313 174.900 0.178 0.000 1.186 148 G CA 0.480 45.826 45.100 0.410 0.000 0.779 148 G HN 0.543 nan 8.290 nan 0.000 0.543 149 M N 1.644 121.323 119.600 0.132 0.000 2.156 149 M HA -0.057 4.422 4.480 -0.002 0.000 0.264 149 M C 2.629 178.937 176.300 0.013 0.000 1.067 149 M CA 2.316 57.645 55.300 0.048 0.000 1.131 149 M CB -0.841 31.764 32.600 0.008 0.000 1.368 149 M HN 0.395 nan 8.290 nan 0.000 0.416 150 T N -3.480 111.077 114.554 0.005 0.000 3.051 150 T HA 0.268 4.616 4.350 -0.002 0.000 0.255 150 T C 1.425 176.128 174.700 0.005 0.000 1.085 150 T CA 0.948 63.036 62.100 -0.019 0.000 1.109 150 T CB -0.197 68.624 68.868 -0.078 0.000 0.921 150 T HN 0.621 nan 8.240 nan 0.000 0.488 151 G N 1.036 109.849 108.800 0.021 0.000 2.148 151 G HA2 -0.254 3.705 3.960 -0.002 0.000 0.254 151 G HA3 -0.254 3.705 3.960 -0.002 0.000 0.254 151 G C -0.112 174.750 174.900 -0.064 0.000 0.981 151 G CA 0.032 45.119 45.100 -0.022 0.000 0.670 151 G HN 0.649 nan 8.290 nan 0.000 0.528 152 F N 2.036 121.850 119.950 -0.228 0.000 2.529 152 F HA 0.518 5.044 4.527 -0.002 0.000 0.365 152 F C 0.828 176.339 175.800 -0.481 0.000 1.102 152 F CA 0.904 58.646 58.000 -0.429 0.000 1.271 152 F CB 0.985 39.602 39.000 -0.638 0.000 1.120 152 F HN 0.015 nan 8.300 nan 0.000 0.579 153 T N 5.848 119.935 114.554 -0.779 0.000 2.807 153 T HA 0.267 4.616 4.350 -0.002 0.000 0.279 153 T C -1.048 173.335 174.700 -0.528 0.000 0.993 153 T CA -0.404 61.417 62.100 -0.464 0.000 0.970 153 T CB 0.736 69.388 68.868 -0.360 0.000 0.950 153 T HN 0.427 nan 8.240 nan 0.000 0.441 154 W N 3.530 124.748 121.300 -0.137 0.000 2.632 154 W HA 0.600 5.259 4.660 -0.002 0.000 0.328 154 W C -0.952 175.350 176.519 -0.362 0.000 1.044 154 W CA -0.880 56.335 57.345 -0.217 0.000 1.225 154 W CB 1.359 30.745 29.460 -0.122 0.000 1.396 154 W HN 0.322 nan 8.180 nan 0.000 0.499 155 L N 3.260 124.297 121.223 -0.310 0.000 2.346 155 L HA 0.528 4.867 4.340 -0.002 0.000 0.274 155 L C -1.363 175.148 176.870 -0.598 0.000 1.007 155 L CA -1.132 53.520 54.840 -0.313 0.000 0.818 155 L CB 1.584 43.544 42.059 -0.165 0.000 1.284 155 L HN 0.250 nan 8.230 nan 0.000 0.424 156 Y N 2.287 122.647 120.300 0.101 0.000 2.373 156 Y HA 0.387 4.935 4.550 -0.002 0.000 0.336 156 Y C -2.353 173.646 175.900 0.165 0.000 0.979 156 Y CA -2.618 55.545 58.100 0.106 0.000 1.080 156 Y CB 1.887 40.413 38.460 0.109 0.000 1.190 156 Y HN 0.335 nan 8.280 nan 0.000 0.446 157 P HA 0.167 nan 4.420 nan 0.000 0.282 157 P C -0.342 177.232 177.300 0.456 0.000 1.262 157 P CA -0.090 63.204 63.100 0.323 0.000 0.773 157 P CB 1.565 33.229 31.700 -0.060 0.000 0.879 158 T N -0.336 114.619 114.554 0.669 0.000 2.926 158 T HA 0.415 4.764 4.350 -0.002 0.000 0.289 158 T C 0.840 175.909 174.700 0.615 0.000 1.054 158 T CA -0.796 61.683 62.100 0.632 0.000 1.015 158 T CB 1.835 70.971 68.868 0.446 0.000 1.167 158 T HN 0.192 nan 8.240 nan 0.000 0.526 159 K N -0.024 120.560 120.400 0.307 0.000 2.379 159 K HA 0.550 4.869 4.320 -0.002 0.000 0.194 159 K C 0.487 177.161 176.600 0.124 0.000 1.031 159 K CA 0.142 56.521 56.287 0.153 0.000 1.037 159 K CB 0.536 33.015 32.500 -0.035 0.000 0.824 159 K HN 0.772 nan 8.250 nan 0.000 0.516 160 A N 1.324 124.113 122.820 -0.053 0.000 2.599 160 A HA 0.325 4.644 4.320 -0.002 0.000 0.294 160 A C -2.793 174.281 177.584 -0.850 0.000 1.055 160 A CA -1.061 50.701 52.037 -0.458 0.000 0.683 160 A CB 1.096 19.932 19.000 -0.273 0.000 1.278 160 A HN -0.149 nan 8.150 nan 0.000 0.412 161 P HA 0.164 nan 4.420 nan 0.000 0.214 161 P C 0.042 176.812 177.300 -0.883 0.000 1.807 161 P CA 0.234 62.383 63.100 -1.584 0.000 0.921 161 P CB -0.433 30.399 31.700 -1.447 0.000 1.835 162 S N -1.530 113.844 115.700 -0.542 0.000 2.693 162 S HA 0.289 4.758 4.470 -0.002 0.000 0.276 162 S C 1.421 175.887 174.600 -0.224 0.000 1.192 162 S CA -0.310 57.697 58.200 -0.322 0.000 0.994 162 S CB 0.274 63.347 63.200 -0.212 0.000 1.012 162 S HN 0.003 nan 8.310 nan 0.000 0.550 163 T N 1.609 116.060 114.554 -0.170 0.000 2.759 163 T HA -0.149 4.200 4.350 -0.002 0.000 0.269 163 T C 2.136 176.815 174.700 -0.035 0.000 1.042 163 T CA 1.848 63.895 62.100 -0.087 0.000 1.140 163 T CB -0.616 68.246 68.868 -0.011 0.000 0.864 163 T HN 0.756 nan 8.240 nan 0.000 0.455 164 S N 1.443 117.117 115.700 -0.043 0.000 2.356 164 S HA -0.065 4.404 4.470 -0.002 0.000 0.223 164 S C 2.389 176.982 174.600 -0.012 0.000 1.032 164 S CA 1.344 59.531 58.200 -0.022 0.000 1.005 164 S CB -0.529 62.657 63.200 -0.023 0.000 0.867 164 S HN 0.500 nan 8.310 nan 0.000 0.449 165 A N 0.359 123.175 122.820 -0.007 0.000 2.015 165 A HA 0.045 4.363 4.320 -0.002 0.000 0.219 165 A C 2.323 179.964 177.584 0.096 0.000 1.163 165 A CA 1.898 53.969 52.037 0.056 0.000 0.646 165 A CB -1.277 17.762 19.000 0.064 0.000 0.806 165 A HN 0.624 nan 8.150 nan 0.000 0.448 166 T N -0.537 114.069 114.554 0.087 0.000 2.770 166 T HA -0.081 4.268 4.350 -0.002 0.000 0.263 166 T C 1.905 176.549 174.700 -0.093 0.000 1.039 166 T CA 1.448 63.593 62.100 0.076 0.000 1.142 166 T CB -0.372 68.531 68.868 0.058 0.000 0.868 166 T HN 0.136 nan 8.240 nan 0.000 0.435 167 V N 1.658 121.476 119.914 -0.159 0.000 2.255 167 V HA -0.205 3.914 4.120 -0.002 0.000 0.247 167 V C 2.538 178.523 176.094 -0.181 0.000 1.051 167 V CA 1.806 63.873 62.300 -0.387 0.000 1.018 167 V CB -0.544 31.087 31.823 -0.320 0.000 0.641 167 V HN 0.425 nan 8.190 nan 0.000 0.445 168 K N -0.175 120.186 120.400 -0.065 0.000 2.074 168 K HA -0.214 4.105 4.320 -0.002 0.000 0.209 168 K C 2.339 178.903 176.600 -0.061 0.000 1.048 168 K CA 2.074 58.352 56.287 -0.014 0.000 0.926 168 K CB -0.229 32.288 32.500 0.027 0.000 0.713 168 K HN 0.452 nan 8.250 nan 0.000 0.444 169 S N 0.855 116.491 115.700 -0.106 0.000 2.357 169 S HA -0.033 4.436 4.470 -0.002 0.000 0.221 169 S C 1.790 176.108 174.600 -0.471 0.000 1.031 169 S CA 0.992 59.008 58.200 -0.307 0.000 0.982 169 S CB -0.153 62.929 63.200 -0.198 0.000 0.853 169 S HN 0.265 nan 8.310 nan 0.000 0.458 170 L N 1.774 122.844 121.223 -0.255 0.000 2.275 170 L HA -0.074 4.265 4.340 -0.002 0.000 0.215 170 L C 2.033 178.961 176.870 0.096 0.000 1.119 170 L CA 0.616 55.397 54.840 -0.098 0.000 0.790 170 L CB -0.686 41.338 42.059 -0.059 0.000 0.919 170 L HN 0.262 nan 8.230 nan 0.000 0.443 171 N N -0.042 118.719 118.700 0.100 0.000 2.149 171 N HA -0.146 4.593 4.740 -0.002 0.000 0.188 171 N C 1.850 177.383 175.510 0.039 0.000 1.019 171 N CA 1.122 54.272 53.050 0.168 0.000 0.857 171 N CB -0.249 38.332 38.487 0.157 0.000 0.997 171 N HN 0.103 nan 8.380 nan 0.000 0.426 172 V N 0.965 120.836 119.914 -0.071 0.000 2.244 172 V HA -0.168 3.951 4.120 -0.002 0.000 0.244 172 V C 2.355 178.413 176.094 -0.061 0.000 1.042 172 V CA 1.079 63.334 62.300 -0.075 0.000 1.006 172 V CB -0.668 31.074 31.823 -0.135 0.000 0.641 172 V HN 0.201 nan 8.190 nan 0.000 0.446 173 L N 1.223 122.355 121.223 -0.151 0.000 2.042 173 L HA -0.174 4.165 4.340 -0.002 0.000 0.210 173 L C 2.486 179.309 176.870 -0.079 0.000 1.076 173 L CA 2.826 57.598 54.840 -0.114 0.000 0.749 173 L CB -1.006 40.964 42.059 -0.148 0.000 0.893 173 L HN 0.624 nan 8.230 nan 0.000 0.432 174 T N -4.072 110.478 114.554 -0.007 0.000 3.148 174 T HA 0.011 4.360 4.350 -0.002 0.000 0.253 174 T C 1.581 176.245 174.700 -0.061 0.000 1.134 174 T CA 0.595 62.680 62.100 -0.024 0.000 1.051 174 T CB -0.665 68.215 68.868 0.019 0.000 0.959 174 T HN 0.490 nan 8.240 nan 0.000 0.525 175 S N -0.192 115.488 115.700 -0.034 0.000 2.593 175 S HA 0.316 4.785 4.470 -0.002 0.000 0.217 175 S C 1.383 175.964 174.600 -0.033 0.000 0.966 175 S CA -0.358 57.823 58.200 -0.033 0.000 0.914 175 S CB -0.545 62.652 63.200 -0.004 0.000 0.776 175 S HN 0.560 nan 8.310 nan 0.000 0.523 176 I N 0.529 121.071 120.570 -0.046 0.000 3.366 176 I HA 0.492 4.661 4.170 -0.002 0.000 0.267 176 I C 0.863 176.915 176.117 -0.110 0.000 1.149 176 I CA 0.386 61.668 61.300 -0.030 0.000 1.436 176 I CB 0.620 38.640 38.000 0.033 0.000 1.379 176 I HN 0.386 nan 8.210 nan 0.000 0.460 177 A N 0.951 123.664 122.820 -0.179 0.000 2.547 177 A HA 0.745 5.064 4.320 -0.002 0.000 0.297 177 A C -1.225 176.165 177.584 -0.323 0.000 1.056 177 A CA -0.352 51.454 52.037 -0.384 0.000 0.688 177 A CB 1.237 19.880 19.000 -0.595 0.000 1.282 177 A HN 0.092 nan 8.150 nan 0.000 0.400 178 I N 3.255 123.567 120.570 -0.430 0.000 2.378 178 I HA 0.396 4.565 4.170 -0.002 0.000 0.291 178 I C -2.109 173.725 176.117 -0.471 0.000 0.992 178 I CA -2.044 59.040 61.300 -0.360 0.000 1.154 178 I CB 2.204 40.025 38.000 -0.299 0.000 1.315 178 I HN 0.475 nan 8.210 nan 0.000 0.448 179 P HA 0.223 nan 4.420 nan 0.000 0.278 179 P C -0.236 176.840 177.300 -0.374 0.000 1.238 179 P CA -0.478 62.180 63.100 -0.738 0.000 0.794 179 P CB 1.459 32.485 31.700 -1.122 0.000 0.955 180 K N 0.302 120.552 120.400 -0.250 0.000 2.097 180 K HA 0.078 4.397 4.320 -0.002 0.000 0.205 180 K C 0.443 176.968 176.600 -0.124 0.000 1.050 180 K CA 0.960 57.155 56.287 -0.153 0.000 0.938 180 K CB 0.040 32.485 32.500 -0.092 0.000 0.718 180 K HN 0.253 nan 8.250 nan 0.000 0.442 181 V N 1.515 121.339 119.914 -0.150 0.000 2.760 181 V HA 0.329 4.448 4.120 -0.002 0.000 0.309 181 V C -0.803 175.184 176.094 -0.178 0.000 1.077 181 V CA -0.815 61.414 62.300 -0.118 0.000 0.910 181 V CB 2.130 33.923 31.823 -0.050 0.000 1.008 181 V HN 0.054 nan 8.190 nan 0.000 0.424 182 I N 3.539 124.008 120.570 -0.168 0.000 2.412 182 I HA 0.493 4.662 4.170 -0.002 0.000 0.296 182 I C -0.505 175.470 176.117 -0.236 0.000 0.987 182 I CA -0.454 60.767 61.300 -0.133 0.000 1.180 182 I CB 1.575 39.578 38.000 0.006 0.000 1.340 182 I HN 0.771 nan 8.210 nan 0.000 0.455 183 H N 4.976 123.813 119.070 -0.389 0.000 2.538 183 H HA 0.734 5.289 4.556 -0.002 0.000 0.353 183 H C -0.931 174.259 175.328 -0.230 0.000 1.109 183 H CA -0.319 55.507 56.048 -0.370 0.000 1.192 183 H CB 1.435 30.910 29.762 -0.478 0.000 1.555 183 H HN 0.648 nan 8.280 nan 0.000 0.518 184 S N 2.587 117.981 115.700 -0.509 0.000 2.656 184 S HA 0.279 4.748 4.470 -0.002 0.000 0.273 184 S C -0.933 173.605 174.600 -0.103 0.000 1.168 184 S CA -0.889 57.177 58.200 -0.222 0.000 0.817 184 S CB 1.307 64.219 63.200 -0.479 0.000 1.146 184 S HN 0.785 nan 8.310 nan 0.000 0.475 185 D N 0.148 120.630 120.400 0.136 0.000 2.376 185 D HA 0.157 4.796 4.640 -0.002 0.000 0.268 185 D C 0.155 176.626 176.300 0.285 0.000 1.252 185 D CA -0.343 53.769 54.000 0.187 0.000 1.041 185 D CB -0.053 40.847 40.800 0.168 0.000 1.109 185 D HN 0.587 nan 8.370 nan 0.000 0.552 186 Q N -0.595 119.272 119.800 0.111 0.000 2.296 186 Q HA 0.269 4.608 4.340 -0.002 0.000 0.273 186 Q C 0.452 176.428 176.000 -0.040 0.000 0.900 186 Q CA -0.364 55.426 55.803 -0.021 0.000 0.993 186 Q CB 0.474 29.111 28.738 -0.168 0.000 1.132 186 Q HN 0.556 nan 8.270 nan 0.000 0.439 187 G N 0.442 109.289 108.800 0.078 0.000 2.464 187 G HA2 0.069 4.028 3.960 -0.002 0.000 0.231 187 G HA3 0.069 4.028 3.960 -0.002 0.000 0.231 187 G C 1.018 175.770 174.900 -0.247 0.000 1.267 187 G CA 0.373 45.396 45.100 -0.128 0.000 0.863 187 G HN 0.375 nan 8.290 nan 0.000 0.559 188 A N 2.749 125.404 122.820 -0.275 0.000 1.877 188 A HA 0.098 4.417 4.320 -0.002 0.000 0.216 188 A C 2.876 180.281 177.584 -0.298 0.000 1.186 188 A CA 2.587 54.482 52.037 -0.238 0.000 0.620 188 A CB -0.924 17.953 19.000 -0.204 0.000 0.822 188 A HN 1.636 nan 8.150 nan 0.000 0.443 189 A N -1.031 121.492 122.820 -0.496 0.000 1.971 189 A HA -0.136 4.183 4.320 -0.002 0.000 0.222 189 A C 1.753 179.025 177.584 -0.519 0.000 1.182 189 A CA 2.033 53.718 52.037 -0.586 0.000 0.649 189 A CB -0.765 17.726 19.000 -0.848 0.000 0.818 189 A HN 0.562 nan 8.150 nan 0.000 0.458 190 F N -0.465 119.368 119.950 -0.196 0.000 2.714 190 F HA 0.103 4.629 4.527 -0.002 0.000 0.294 190 F C 2.318 178.233 175.800 0.191 0.000 1.120 190 F CA 1.071 58.949 58.000 -0.204 0.000 1.398 190 F CB -0.730 38.245 39.000 -0.042 0.000 1.120 190 F HN 0.266 nan 8.300 nan 0.000 0.589 191 T N -2.970 111.655 114.554 0.118 0.000 3.040 191 T HA 0.112 4.460 4.350 -0.002 0.000 0.250 191 T C 0.936 175.659 174.700 0.038 0.000 1.058 191 T CA 0.182 62.259 62.100 -0.038 0.000 0.988 191 T CB -0.692 67.993 68.868 -0.304 0.000 0.993 191 T HN 0.117 nan 8.240 nan 0.000 0.519 192 S N 2.108 117.853 115.700 0.074 0.000 2.573 192 S HA 0.149 4.617 4.470 -0.002 0.000 0.277 192 S C 1.492 176.185 174.600 0.155 0.000 1.346 192 S CA -0.056 58.192 58.200 0.080 0.000 1.034 192 S CB 0.998 64.236 63.200 0.063 0.000 0.879 192 S HN 0.482 nan 8.310 nan 0.000 0.528 193 S N 1.544 117.308 115.700 0.108 0.000 2.522 193 S HA -0.060 4.409 4.470 -0.002 0.000 0.227 193 S C 1.522 176.202 174.600 0.133 0.000 0.986 193 S CA 0.677 58.948 58.200 0.117 0.000 0.929 193 S CB -1.109 62.136 63.200 0.074 0.000 0.769 193 S HN 0.821 nan 8.310 nan 0.000 0.529 194 T N 1.873 116.509 114.554 0.137 0.000 2.674 194 T HA -0.020 4.329 4.350 -0.002 0.000 0.265 194 T C 1.267 176.105 174.700 0.229 0.000 1.039 194 T CA 1.288 63.478 62.100 0.151 0.000 1.150 194 T CB -0.702 68.238 68.868 0.120 0.000 0.864 194 T HN 0.417 nan 8.240 nan 0.000 0.427 195 F N 2.216 122.232 119.950 0.110 0.000 2.202 195 F HA -0.001 4.525 4.527 -0.002 0.000 0.301 195 F C 2.431 178.387 175.800 0.259 0.000 1.082 195 F CA 0.670 58.764 58.000 0.155 0.000 1.313 195 F CB -0.551 38.536 39.000 0.145 0.000 1.024 195 F HN 0.157 nan 8.300 nan 0.000 0.495 196 A N -0.515 122.450 122.820 0.242 0.000 1.970 196 A HA -0.103 4.216 4.320 -0.002 0.000 0.216 196 A C 2.093 179.722 177.584 0.075 0.000 1.170 196 A CA 1.398 53.522 52.037 0.145 0.000 0.645 196 A CB -0.645 18.464 19.000 0.182 0.000 0.816 196 A HN 0.460 nan 8.150 nan 0.000 0.447 197 E N -1.299 118.960 120.200 0.097 0.000 2.031 197 E HA -0.242 4.107 4.350 -0.002 0.000 0.193 197 E C 1.671 178.300 176.600 0.048 0.000 0.994 197 E CA 1.422 57.861 56.400 0.064 0.000 0.800 197 E CB -0.284 29.463 29.700 0.078 0.000 0.752 197 E HN 0.811 nan 8.360 nan 0.000 0.447 198 W N 1.315 122.541 121.300 -0.123 0.000 2.304 198 W HA -0.310 4.349 4.660 -0.001 0.000 0.315 198 W C 2.272 178.643 176.519 -0.246 0.000 1.233 198 W CA 2.460 59.697 57.345 -0.179 0.000 1.261 198 W CB -0.309 29.019 29.460 -0.220 0.000 1.150 198 W HN 0.068 nan 8.180 nan 0.000 0.494 199 A N -0.127 122.625 122.820 -0.113 0.000 1.929 199 A HA -0.158 4.161 4.320 -0.002 0.000 0.216 199 A C 2.030 179.440 177.584 -0.291 0.000 1.176 199 A CA 1.742 53.598 52.037 -0.301 0.000 0.628 199 A CB -0.811 18.081 19.000 -0.179 0.000 0.816 199 A HN 0.372 nan 8.150 nan 0.000 0.444 200 K N -0.214 120.083 120.400 -0.171 0.000 2.057 200 K HA -0.148 4.171 4.320 -0.002 0.000 0.206 200 K C 1.869 178.364 176.600 -0.175 0.000 1.050 200 K CA 1.471 57.681 56.287 -0.129 0.000 0.935 200 K CB -0.144 32.320 32.500 -0.060 0.000 0.715 200 K HN 0.592 nan 8.250 nan 0.000 0.439 201 E N -0.022 120.051 120.200 -0.211 0.000 2.130 201 E HA -0.194 4.155 4.350 -0.002 0.000 0.196 201 E C 1.790 178.215 176.600 -0.292 0.000 0.998 201 E CA 1.312 57.576 56.400 -0.226 0.000 0.806 201 E CB 0.087 29.643 29.700 -0.241 0.000 0.738 201 E HN 0.186 nan 8.360 nan 0.000 0.459 202 R N -1.023 119.221 120.500 -0.428 0.000 2.317 202 R HA 0.105 4.444 4.340 -0.002 0.000 0.208 202 R C 0.753 176.858 176.300 -0.324 0.000 0.914 202 R CA 0.466 56.297 56.100 -0.450 0.000 1.060 202 R CB 0.759 30.617 30.300 -0.736 0.000 1.015 202 R HN 0.214 nan 8.270 nan 0.000 0.498 203 G N 1.714 110.362 108.800 -0.253 0.000 2.221 203 G HA2 -0.267 3.692 3.960 -0.002 0.000 0.265 203 G HA3 -0.267 3.692 3.960 -0.002 0.000 0.265 203 G C -0.011 174.787 174.900 -0.171 0.000 1.041 203 G CA -0.050 44.944 45.100 -0.178 0.000 0.807 203 G HN 0.246 nan 8.290 nan 0.000 0.502 204 I N 0.427 120.875 120.570 -0.203 0.000 2.336 204 I HA 0.325 4.494 4.170 -0.002 0.000 0.292 204 I C 0.647 176.715 176.117 -0.080 0.000 0.991 204 I CA -1.211 59.991 61.300 -0.164 0.000 1.227 204 I CB 1.170 39.041 38.000 -0.216 0.000 1.366 204 I HN 0.258 nan 8.210 nan 0.000 0.466 205 H N 6.941 125.931 119.070 -0.133 0.000 2.646 205 H HA 0.418 4.973 4.556 -0.002 0.000 0.325 205 H C -1.001 174.250 175.328 -0.129 0.000 1.075 205 H CA -0.032 55.951 56.048 -0.108 0.000 1.421 205 H CB 0.724 30.433 29.762 -0.089 0.000 1.461 205 H HN 0.445 nan 8.280 nan 0.000 0.525 206 L N 4.774 125.616 121.223 -0.634 0.000 2.312 206 L HA 0.343 4.682 4.340 -0.002 0.000 0.281 206 L C 0.191 176.457 176.870 -1.007 0.000 1.070 206 L CA -0.351 54.082 54.840 -0.679 0.000 0.805 206 L CB 1.190 42.989 42.059 -0.434 0.000 1.174 206 L HN 0.696 nan 8.230 nan 0.000 0.434 207 E N 2.781 122.446 120.200 -0.892 0.000 2.241 207 E HA 0.445 4.794 4.350 -0.002 0.000 0.263 207 E C -1.730 174.404 176.600 -0.776 0.000 0.882 207 E CA -0.601 55.425 56.400 -0.624 0.000 0.769 207 E CB 1.443 30.998 29.700 -0.241 0.000 1.185 207 E HN 0.265 nan 8.360 nan 0.000 0.415 208 F N 1.717 121.559 119.950 -0.181 0.000 2.469 208 F HA 0.297 4.823 4.527 -0.002 0.000 0.332 208 F C 0.714 176.431 175.800 -0.139 0.000 1.103 208 F CA -0.797 57.075 58.000 -0.212 0.000 0.979 208 F CB 1.838 40.787 39.000 -0.084 0.000 1.137 208 F HN 0.273 nan 8.300 nan 0.000 0.463 209 S N -0.062 115.650 115.700 0.020 0.000 2.580 209 S HA 0.342 4.811 4.470 -0.002 0.000 0.274 209 S C 0.152 174.843 174.600 0.151 0.000 1.329 209 S CA -0.787 57.510 58.200 0.162 0.000 1.036 209 S CB 0.853 64.195 63.200 0.237 0.000 0.919 209 S HN 0.793 nan 8.310 nan 0.000 0.515 210 T N 0.227 114.879 114.554 0.163 0.000 2.940 210 T HA 0.302 4.651 4.350 -0.002 0.000 0.309 210 T C -2.673 172.072 174.700 0.075 0.000 1.056 210 T CA -1.286 60.892 62.100 0.130 0.000 1.137 210 T CB -0.552 68.421 68.868 0.174 0.000 0.976 210 T HN 0.469 nan 8.240 nan 0.000 0.547 211 P HA 0.080 nan 4.420 nan 0.000 0.265 211 P C -0.073 177.111 177.300 -0.193 0.000 1.187 211 P CA 0.112 63.076 63.100 -0.226 0.000 0.766 211 P CB -0.226 31.306 31.700 -0.280 0.000 0.820 212 Y N -0.664 119.569 120.300 -0.113 0.000 4.893 212 Y HA -0.263 4.286 4.550 -0.002 0.000 0.257 212 Y C 0.670 176.438 175.900 -0.220 0.000 0.958 212 Y CA 1.209 59.188 58.100 -0.202 0.000 1.897 212 Y CB -2.515 35.762 38.460 -0.306 0.000 1.352 212 Y HN 0.547 nan 8.280 nan 0.000 0.499 213 H N -0.227 118.935 119.070 0.153 0.000 2.418 213 H HA 0.412 4.966 4.556 -0.002 0.000 0.238 213 H C -2.525 172.873 175.328 0.118 0.000 1.403 213 H CA -2.530 53.595 56.048 0.127 0.000 1.419 213 H CB 0.649 30.483 29.762 0.120 0.000 1.463 213 H HN 0.044 nan 8.280 nan 0.000 0.515 214 P HA 0.084 nan 4.420 nan 0.000 0.271 214 P C -0.303 177.106 177.300 0.181 0.000 1.220 214 P CA -0.192 63.026 63.100 0.197 0.000 0.768 214 P CB 0.716 32.509 31.700 0.156 0.000 0.848 215 Q N 1.299 121.233 119.800 0.223 0.000 2.321 215 Q HA 0.720 5.059 4.340 -0.002 0.000 0.270 215 Q C -0.641 175.382 176.000 0.039 0.000 1.032 215 Q CA -0.655 55.227 55.803 0.131 0.000 0.784 215 Q CB 2.034 30.860 28.738 0.147 0.000 1.264 215 Q HN 0.195 nan 8.270 nan 0.000 0.448 216 S N 1.491 117.112 115.700 -0.131 0.000 3.906 216 S HA 0.671 5.139 4.470 -0.002 0.000 0.188 216 S C -0.332 174.049 174.600 -0.365 0.000 1.054 216 S CA 0.077 58.006 58.200 -0.451 0.000 1.503 216 S CB 0.471 63.296 63.200 -0.625 0.000 1.144 216 S HN 0.870 nan 8.310 nan 0.000 0.833 217 S N -0.522 114.938 115.700 -0.399 0.000 2.625 217 S HA 0.647 5.116 4.470 -0.002 0.000 0.271 217 S C 0.949 175.432 174.600 -0.196 0.000 1.161 217 S CA -0.244 57.821 58.200 -0.225 0.000 0.820 217 S CB 0.827 63.911 63.200 -0.193 0.000 1.137 217 S HN 0.645 nan 8.310 nan 0.000 0.470 218 G N 1.205 109.930 108.800 -0.126 0.000 2.529 218 G HA2 -0.286 3.672 3.960 -0.002 0.000 0.219 218 G HA3 -0.286 3.672 3.960 -0.002 0.000 0.219 218 G C 1.141 175.966 174.900 -0.125 0.000 1.177 218 G CA 1.434 46.471 45.100 -0.106 0.000 0.773 218 G HN 0.862 nan 8.290 nan 0.000 0.573 219 K N -0.250 120.072 120.400 -0.130 0.000 2.020 219 K HA -0.095 4.224 4.320 -0.002 0.000 0.212 219 K C 2.621 179.124 176.600 -0.162 0.000 1.050 219 K CA 1.708 57.917 56.287 -0.130 0.000 0.929 219 K CB -0.317 32.119 32.500 -0.106 0.000 0.714 219 K HN 0.209 nan 8.250 nan 0.000 0.443 220 V N 1.269 121.037 119.914 -0.243 0.000 2.307 220 V HA -0.198 3.921 4.120 -0.002 0.000 0.245 220 V C 2.119 178.077 176.094 -0.226 0.000 1.045 220 V CA 1.864 63.984 62.300 -0.301 0.000 1.024 220 V CB -0.467 30.961 31.823 -0.658 0.000 0.651 220 V HN 0.397 nan 8.190 nan 0.000 0.449 221 E N -0.035 120.037 120.200 -0.215 0.000 2.070 221 E HA -0.266 4.083 4.350 -0.002 0.000 0.197 221 E C 2.523 179.060 176.600 -0.104 0.000 1.004 221 E CA 1.582 57.900 56.400 -0.138 0.000 0.805 221 E CB -0.152 29.481 29.700 -0.112 0.000 0.744 221 E HN 0.510 nan 8.360 nan 0.000 0.451 222 R N 0.454 120.890 120.500 -0.107 0.000 2.081 222 R HA -0.141 4.198 4.340 -0.002 0.000 0.235 222 R C 2.358 178.601 176.300 -0.095 0.000 1.131 222 R CA 1.213 57.258 56.100 -0.091 0.000 0.960 222 R CB -0.209 30.037 30.300 -0.091 0.000 0.856 222 R HN -0.093 nan 8.270 nan 0.000 0.436 223 K N 1.170 121.504 120.400 -0.110 0.000 2.032 223 K HA -0.111 4.208 4.320 -0.002 0.000 0.209 223 K C 1.645 178.185 176.600 -0.100 0.000 1.048 223 K CA 1.560 57.779 56.287 -0.113 0.000 0.927 223 K CB -0.365 32.062 32.500 -0.120 0.000 0.712 223 K HN 0.114 nan 8.250 nan 0.000 0.441 224 N N -0.032 118.614 118.700 -0.089 0.000 2.223 224 N HA -0.137 4.602 4.740 -0.002 0.000 0.185 224 N C 1.716 177.191 175.510 -0.059 0.000 1.016 224 N CA 1.236 54.247 53.050 -0.065 0.000 0.863 224 N CB -0.150 38.309 38.487 -0.048 0.000 0.983 224 N HN 0.258 nan 8.380 nan 0.000 0.429 225 S N 1.295 116.958 115.700 -0.062 0.000 2.345 225 S HA -0.128 4.341 4.470 -0.002 0.000 0.220 225 S C 1.261 175.825 174.600 -0.061 0.000 1.031 225 S CA 1.260 59.428 58.200 -0.054 0.000 0.996 225 S CB -0.142 63.027 63.200 -0.051 0.000 0.882 225 S HN 0.166 nan 8.310 nan 0.000 0.445 226 D N 1.360 121.716 120.400 -0.073 0.000 2.116 226 D HA -0.096 4.543 4.640 -0.002 0.000 0.193 226 D C 1.866 178.113 176.300 -0.088 0.000 0.998 226 D CA 1.342 55.294 54.000 -0.081 0.000 0.836 226 D CB -0.526 40.217 40.800 -0.096 0.000 0.951 226 D HN 0.475 nan 8.370 nan 0.000 0.449 227 I N 0.947 121.461 120.570 -0.094 0.000 2.099 227 I HA -0.282 3.887 4.170 -0.002 0.000 0.239 227 I C 2.336 178.399 176.117 -0.089 0.000 1.066 227 I CA 1.289 62.529 61.300 -0.101 0.000 1.324 227 I CB -0.188 37.753 38.000 -0.098 0.000 1.037 227 I HN -0.043 nan 8.210 nan 0.000 0.401 228 K N 0.495 120.851 120.400 -0.074 0.000 2.009 228 K HA -0.190 4.129 4.320 -0.002 0.000 0.210 228 K C 2.287 178.846 176.600 -0.069 0.000 1.049 228 K CA 1.383 57.627 56.287 -0.071 0.000 0.929 228 K CB -0.359 32.110 32.500 -0.051 0.000 0.714 228 K HN 0.310 nan 8.250 nan 0.000 0.440 229 R N 0.703 121.167 120.500 -0.060 0.000 2.083 229 R HA -0.136 4.203 4.340 -0.002 0.000 0.237 229 R C 2.426 178.692 176.300 -0.056 0.000 1.137 229 R CA 1.078 57.146 56.100 -0.053 0.000 0.951 229 R CB -0.623 29.649 30.300 -0.047 0.000 0.851 229 R HN 0.142 nan 8.270 nan 0.000 0.434 230 L N 1.422 122.605 121.223 -0.068 0.000 2.017 230 L HA -0.132 4.207 4.340 -0.002 0.000 0.208 230 L C 2.120 178.951 176.870 -0.066 0.000 1.073 230 L CA 1.534 56.332 54.840 -0.069 0.000 0.745 230 L CB -0.718 41.285 42.059 -0.092 0.000 0.894 230 L HN 0.130 nan 8.230 nan 0.000 0.432 231 L N -1.039 120.135 121.223 -0.083 0.000 1.971 231 L HA -0.291 4.047 4.340 -0.002 0.000 0.215 231 L C 2.365 179.187 176.870 -0.080 0.000 1.072 231 L CA 2.152 56.935 54.840 -0.095 0.000 0.758 231 L CB -1.139 40.831 42.059 -0.147 0.000 0.889 231 L HN 0.313 nan 8.230 nan 0.000 0.433 232 T N -0.853 113.654 114.554 -0.078 0.000 2.685 232 T HA -0.323 4.026 4.350 -0.002 0.000 0.268 232 T C 1.827 176.506 174.700 -0.035 0.000 1.034 232 T CA 1.929 63.994 62.100 -0.060 0.000 1.149 232 T CB -0.257 68.580 68.868 -0.051 0.000 0.860 232 T HN 0.249 nan 8.240 nan 0.000 0.449 233 K N 0.634 121.016 120.400 -0.030 0.000 2.057 233 K HA 0.015 4.334 4.320 -0.002 0.000 0.207 233 K C 2.081 178.680 176.600 -0.002 0.000 1.049 233 K CA 1.146 57.423 56.287 -0.015 0.000 0.931 233 K CB -0.197 32.293 32.500 -0.017 0.000 0.714 233 K HN 0.318 nan 8.250 nan 0.000 0.440 234 L N 0.913 122.136 121.223 0.001 0.000 2.416 234 L HA 0.004 4.343 4.340 -0.002 0.000 0.216 234 L C 1.890 178.789 176.870 0.048 0.000 1.098 234 L CA -0.008 54.847 54.840 0.025 0.000 0.840 234 L CB -0.252 41.824 42.059 0.029 0.000 0.981 234 L HN 0.240 nan 8.230 nan 0.000 0.462 235 L N -0.831 120.415 121.223 0.038 0.000 2.478 235 L HA 0.109 4.448 4.340 -0.002 0.000 0.223 235 L C 0.963 177.865 176.870 0.055 0.000 1.140 235 L CA 0.280 55.162 54.840 0.069 0.000 0.842 235 L CB -1.464 40.611 42.059 0.026 0.000 0.953 235 L HN -0.028 nan 8.230 nan 0.000 0.452 236 V N -1.505 118.427 119.914 0.030 0.000 2.732 236 V HA 0.796 4.915 4.120 -0.002 0.000 0.297 236 V C 1.368 177.482 176.094 0.034 0.000 1.060 236 V CA -0.036 62.280 62.300 0.027 0.000 1.038 236 V CB 0.380 32.211 31.823 0.013 0.000 1.003 236 V HN 0.689 nan 8.190 nan 0.000 0.481 237 G N 4.062 112.881 108.800 0.033 0.000 2.396 237 G HA2 -0.289 3.670 3.960 -0.002 0.000 0.242 237 G HA3 -0.289 3.670 3.960 -0.002 0.000 0.242 237 G C 0.532 175.458 174.900 0.043 0.000 1.069 237 G CA 0.551 45.671 45.100 0.033 0.000 0.633 237 G HN 1.661 nan 8.290 nan 0.000 0.517 238 R N -0.500 120.036 120.500 0.059 0.000 2.754 238 R HA 0.421 4.760 4.340 -0.002 0.000 0.255 238 R C -2.325 174.045 176.300 0.116 0.000 1.723 238 R CA -0.919 55.226 56.100 0.075 0.000 1.596 238 R CB 1.401 31.744 30.300 0.071 0.000 1.424 238 R HN 0.233 nan 8.270 nan 0.000 0.662 239 P HA -0.054 nan 4.420 nan 0.000 0.239 239 P C 0.515 177.976 177.300 0.269 0.000 1.184 239 P CA 0.933 64.132 63.100 0.164 0.000 0.760 239 P CB 0.516 32.281 31.700 0.107 0.000 0.884 240 T N -2.112 112.561 114.554 0.197 0.000 3.009 240 T HA 0.146 4.495 4.350 -0.002 0.000 0.267 240 T C 1.230 175.936 174.700 0.010 0.000 0.942 240 T CA -0.033 62.134 62.100 0.111 0.000 0.883 240 T CB -0.122 68.781 68.868 0.059 0.000 1.192 240 T HN -0.068 nan 8.240 nan 0.000 0.524 241 K N 0.835 121.282 120.400 0.078 0.000 2.387 241 K HA 0.113 4.432 4.320 -0.002 0.000 0.198 241 K C 1.814 178.464 176.600 0.082 0.000 1.022 241 K CA -0.177 56.137 56.287 0.046 0.000 1.128 241 K CB 0.035 32.574 32.500 0.065 0.000 0.853 241 K HN 0.591 nan 8.250 nan 0.000 0.523 242 W N -0.069 121.281 121.300 0.084 0.000 2.374 242 W HA -0.241 4.418 4.660 -0.002 0.000 0.288 242 W C 1.238 177.795 176.519 0.064 0.000 1.218 242 W CA 0.172 57.553 57.345 0.059 0.000 1.245 242 W CB -1.172 28.314 29.460 0.044 0.000 1.126 242 W HN 0.073 nan 8.180 nan 0.000 0.545 243 Y N 3.114 123.151 120.300 -0.438 0.000 2.114 243 Y HA -0.296 4.253 4.550 -0.000 0.000 0.282 243 Y C 2.134 177.968 175.900 -0.111 0.000 1.165 243 Y CA 2.688 60.560 58.100 -0.379 0.000 1.148 243 Y CB -0.680 37.471 38.460 -0.515 0.000 0.972 243 Y HN -0.177 nan 8.280 nan 0.000 0.504 244 D N -0.029 120.392 120.400 0.036 0.000 2.264 244 D HA -0.118 4.521 4.640 -0.002 0.000 0.208 244 D C 2.054 178.337 176.300 -0.028 0.000 0.966 244 D CA 1.112 55.119 54.000 0.013 0.000 0.864 244 D CB -0.112 40.733 40.800 0.076 0.000 0.933 244 D HN 0.441 nan 8.370 nan 0.000 0.499 245 L N 0.243 121.475 121.223 0.015 0.000 2.446 245 L HA 0.044 4.383 4.340 -0.002 0.000 0.219 245 L C 2.335 179.204 176.870 -0.003 0.000 1.116 245 L CA 0.063 54.923 54.840 0.033 0.000 0.844 245 L CB -0.104 42.008 42.059 0.087 0.000 0.970 245 L HN -0.007 nan 8.230 nan 0.000 0.457 246 L N 0.363 121.568 121.223 -0.030 0.000 2.021 246 L HA -0.226 4.113 4.340 -0.002 0.000 0.215 246 L C -0.165 176.648 176.870 -0.095 0.000 1.074 246 L CA 1.833 56.634 54.840 -0.065 0.000 0.760 246 L CB -1.936 40.052 42.059 -0.118 0.000 0.889 246 L HN 0.248 nan 8.230 nan 0.000 0.433 247 P HA -0.184 nan 4.420 nan 0.000 0.215 247 P C 1.933 179.201 177.300 -0.054 0.000 1.157 247 P CA 1.282 64.344 63.100 -0.063 0.000 0.868 247 P CB 0.023 31.701 31.700 -0.036 0.000 0.788 248 V N -0.659 119.237 119.914 -0.031 0.000 2.667 248 V HA -0.136 3.983 4.120 -0.002 0.000 0.252 248 V C 2.087 178.109 176.094 -0.119 0.000 1.065 248 V CA 1.403 63.693 62.300 -0.018 0.000 1.083 248 V CB -0.830 31.026 31.823 0.054 0.000 0.692 248 V HN -0.122 nan 8.190 nan 0.000 0.468 249 V N 0.039 119.884 119.914 -0.115 0.000 2.287 249 V HA -0.336 3.783 4.120 -0.002 0.000 0.248 249 V C 2.482 178.432 176.094 -0.241 0.000 1.053 249 V CA 2.648 64.849 62.300 -0.165 0.000 1.027 249 V CB -0.779 30.976 31.823 -0.113 0.000 0.646 249 V HN 0.591 nan 8.190 nan 0.000 0.447 250 Q N -0.642 119.026 119.800 -0.220 0.000 2.084 250 Q HA -0.170 4.169 4.340 -0.002 0.000 0.202 250 Q C 2.304 178.101 176.000 -0.339 0.000 0.978 250 Q CA 1.615 57.244 55.803 -0.290 0.000 0.844 250 Q CB -0.237 28.351 28.738 -0.249 0.000 0.898 250 Q HN 0.559 nan 8.270 nan 0.000 0.426 251 L N -0.090 120.978 121.223 -0.258 0.000 2.046 251 L HA -0.207 4.132 4.340 -0.002 0.000 0.208 251 L C 2.462 179.032 176.870 -0.500 0.000 1.077 251 L CA 0.948 55.650 54.840 -0.230 0.000 0.747 251 L CB -0.597 41.448 42.059 -0.023 0.000 0.896 251 L HN 0.226 nan 8.230 nan 0.000 0.432 252 A N 0.441 122.782 122.820 -0.799 0.000 1.835 252 A HA -0.195 4.124 4.320 -0.002 0.000 0.215 252 A C 2.231 179.483 177.584 -0.554 0.000 1.199 252 A CA 1.586 52.974 52.037 -1.082 0.000 0.615 252 A CB -0.933 17.563 19.000 -0.841 0.000 0.838 252 A HN 0.326 nan 8.150 nan 0.000 0.444 253 L N -0.156 120.815 121.223 -0.419 0.000 2.051 253 L HA -0.257 4.082 4.340 -0.002 0.000 0.214 253 L C 2.063 178.724 176.870 -0.348 0.000 1.076 253 L CA 1.549 56.186 54.840 -0.337 0.000 0.758 253 L CB -0.655 41.207 42.059 -0.328 0.000 0.890 253 L HN 0.432 nan 8.230 nan 0.000 0.433 254 N N -0.482 117.961 118.700 -0.428 0.000 2.446 254 N HA -0.053 4.686 4.740 -0.002 0.000 0.179 254 N C 0.756 176.170 175.510 -0.160 0.000 1.054 254 N CA 0.633 53.413 53.050 -0.451 0.000 0.905 254 N CB -0.031 37.964 38.487 -0.820 0.000 0.973 254 N HN 0.405 nan 8.380 nan 0.000 0.448 255 N N 0.429 119.048 118.700 -0.134 0.000 2.321 255 N HA 0.075 4.814 4.740 -0.002 0.000 0.242 255 N C -0.556 174.971 175.510 0.028 0.000 1.141 255 N CA 0.137 53.190 53.050 0.005 0.000 0.864 255 N CB 0.863 39.405 38.487 0.092 0.000 1.100 255 N HN -0.046 nan 8.380 nan 0.000 0.510 256 T N 0.853 115.387 114.554 -0.034 0.000 2.799 256 T HA 0.117 4.466 4.350 -0.002 0.000 0.286 256 T C -0.263 174.478 174.700 0.068 0.000 0.973 256 T CA -0.309 61.794 62.100 0.005 0.000 1.035 256 T CB 1.064 69.886 68.868 -0.077 0.000 0.932 256 T HN 0.110 nan 8.240 nan 0.000 0.469 257 Y N 3.186 123.481 120.300 -0.008 0.000 2.511 257 Y HA 0.292 4.841 4.550 -0.002 0.000 0.332 257 Y C 0.666 176.554 175.900 -0.019 0.000 1.177 257 Y CA -0.435 57.664 58.100 -0.001 0.000 1.422 257 Y CB 0.522 38.981 38.460 -0.002 0.000 1.271 257 Y HN 0.553 nan 8.280 nan 0.000 0.550 258 S N 8.524 123.864 115.700 -0.601 0.000 2.411 258 S HA 0.307 4.776 4.470 -0.002 0.000 0.294 258 S C -1.732 172.361 174.600 -0.845 0.000 1.115 258 S CA -1.538 56.341 58.200 -0.535 0.000 1.071 258 S CB 0.758 63.785 63.200 -0.288 0.000 0.967 258 S HN 0.661 nan 8.310 nan 0.000 0.488 259 P HA -0.150 nan 4.420 nan 0.000 0.214 259 P C 1.588 178.723 177.300 -0.274 0.000 1.163 259 P CA 0.968 63.852 63.100 -0.361 0.000 0.889 259 P CB -0.010 31.593 31.700 -0.160 0.000 0.790 260 V N -1.378 118.410 119.914 -0.210 0.000 2.237 260 V HA -0.170 3.949 4.120 -0.002 0.000 0.245 260 V C 1.514 177.524 176.094 -0.140 0.000 1.046 260 V CA 1.496 63.712 62.300 -0.139 0.000 1.007 260 V CB -1.140 30.621 31.823 -0.104 0.000 0.638 260 V HN -0.024 nan 8.190 nan 0.000 0.445 261 L N -0.607 120.519 121.223 -0.162 0.000 2.439 261 L HA 0.470 4.809 4.340 -0.002 0.000 0.259 261 L C 1.486 178.196 176.870 -0.266 0.000 1.129 261 L CA 0.532 55.289 54.840 -0.138 0.000 0.803 261 L CB 0.276 42.319 42.059 -0.026 0.000 1.161 261 L HN 0.089 nan 8.230 nan 0.000 0.462 262 K N 0.662 120.845 120.400 -0.362 0.000 2.525 262 K HA 0.079 4.398 4.320 -0.002 0.000 0.192 262 K C -0.208 176.167 176.600 -0.375 0.000 1.029 262 K CA 1.039 57.050 56.287 -0.461 0.000 1.029 262 K CB -0.887 31.174 32.500 -0.732 0.000 0.814 262 K HN 0.482 nan 8.250 nan 0.000 0.503 263 Y N -0.639 119.690 120.300 0.047 0.000 2.576 263 Y HA 0.416 4.965 4.550 -0.002 0.000 0.346 263 Y C 0.850 176.778 175.900 0.048 0.000 1.018 263 Y CA -1.527 56.635 58.100 0.103 0.000 1.050 263 Y CB 1.654 40.156 38.460 0.070 0.000 1.280 263 Y HN 0.053 nan 8.280 nan 0.000 0.474 264 T N -1.795 112.940 114.554 0.302 0.000 2.882 264 T HA 0.242 4.591 4.350 -0.002 0.000 0.287 264 T C -2.186 172.604 174.700 0.150 0.000 1.014 264 T CA -1.821 60.386 62.100 0.178 0.000 1.049 264 T CB 1.410 70.390 68.868 0.186 0.000 1.001 264 T HN 0.302 nan 8.240 nan 0.000 0.525 265 P HA -0.141 nan 4.420 nan 0.000 0.216 265 P C 1.333 178.760 177.300 0.213 0.000 1.153 265 P CA 1.452 64.610 63.100 0.098 0.000 0.858 265 P CB -0.193 31.499 31.700 -0.013 0.000 0.789 266 H N 0.010 119.198 119.070 0.196 0.000 2.289 266 H HA -0.187 4.368 4.556 -0.002 0.000 0.296 266 H C 2.033 177.466 175.328 0.175 0.000 1.091 266 H CA 2.065 58.300 56.048 0.313 0.000 1.274 266 H CB -0.335 29.628 29.762 0.335 0.000 1.364 266 H HN 0.123 nan 8.280 nan 0.000 0.490 267 Q N -0.268 119.729 119.800 0.328 0.000 2.124 267 Q HA -0.121 4.218 4.340 -0.002 0.000 0.202 267 Q C 2.526 178.500 176.000 -0.043 0.000 0.977 267 Q CA 1.476 57.385 55.803 0.178 0.000 0.850 267 Q CB 0.063 28.898 28.738 0.162 0.000 0.901 267 Q HN 0.525 nan 8.270 nan 0.000 0.429 268 L N -0.231 120.954 121.223 -0.062 0.000 2.179 268 L HA -0.134 4.204 4.340 -0.002 0.000 0.208 268 L C 2.151 178.878 176.870 -0.238 0.000 1.096 268 L CA 0.225 54.982 54.840 -0.139 0.000 0.779 268 L CB -0.138 41.884 42.059 -0.063 0.000 0.922 268 L HN 0.227 nan 8.230 nan 0.000 0.443 269 L N -0.914 120.080 121.223 -0.381 0.000 2.068 269 L HA -0.071 4.268 4.340 -0.002 0.000 0.204 269 L C 1.809 178.272 176.870 -0.679 0.000 1.076 269 L CA 1.961 56.368 54.840 -0.722 0.000 0.753 269 L CB -0.299 40.994 42.059 -1.277 0.000 0.910 269 L HN 0.078 nan 8.230 nan 0.000 0.439 270 F N -1.058 118.763 119.950 -0.214 0.000 2.731 270 F HA 0.376 4.901 4.527 -0.002 0.000 0.298 270 F C 1.706 177.445 175.800 -0.102 0.000 1.106 270 F CA 0.264 58.156 58.000 -0.180 0.000 1.329 270 F CB -0.137 38.686 39.000 -0.296 0.000 1.100 270 F HN 0.120 nan 8.300 nan 0.000 0.592 271 G N 2.339 111.155 108.800 0.027 0.000 2.198 271 G HA2 -0.302 3.657 3.960 -0.002 0.000 0.260 271 G HA3 -0.302 3.657 3.960 -0.002 0.000 0.260 271 G C -0.087 174.843 174.900 0.050 0.000 1.025 271 G CA 0.619 45.715 45.100 -0.006 0.000 0.769 271 G HN 0.525 nan 8.290 nan 0.000 0.507 272 I N -4.898 115.753 120.570 0.136 0.000 3.102 272 I HA 0.708 4.877 4.170 -0.002 0.000 0.310 272 I C -0.631 175.638 176.117 0.255 0.000 1.246 272 I CA -1.686 59.712 61.300 0.163 0.000 0.979 272 I CB 1.394 39.491 38.000 0.162 0.000 1.267 272 I HN -0.164 nan 8.210 nan 0.000 0.451 273 D N 1.945 122.448 120.400 0.172 0.000 2.360 273 D HA 0.294 4.933 4.640 -0.002 0.000 0.242 273 D C -0.112 176.233 176.300 0.076 0.000 1.184 273 D CA 0.118 54.195 54.000 0.129 0.000 0.930 273 D CB 1.340 42.181 40.800 0.069 0.000 1.161 273 D HN 0.659 nan 8.370 nan 0.000 0.447 274 S N 0.219 115.827 115.700 -0.152 0.000 2.687 274 S HA 0.204 4.673 4.470 -0.002 0.000 0.283 274 S C 0.679 175.191 174.600 -0.147 0.000 1.170 274 S CA -0.676 57.270 58.200 -0.424 0.000 1.008 274 S CB 0.780 63.506 63.200 -0.790 0.000 1.026 274 S HN 0.260 nan 8.310 nan 0.000 0.541 275 N N 1.144 119.784 118.700 -0.099 0.000 2.398 275 N HA 0.074 4.813 4.740 -0.002 0.000 0.188 275 N C -0.112 175.367 175.510 -0.052 0.000 1.122 275 N CA 0.525 53.547 53.050 -0.047 0.000 0.866 275 N CB 0.309 38.785 38.487 -0.017 0.000 0.970 275 N HN 0.787 nan 8.380 nan 0.000 0.462 276 T N -0.752 113.771 114.554 -0.052 0.000 3.150 276 T HA 0.413 4.761 4.350 -0.002 0.000 0.383 276 T C -3.113 171.585 174.700 -0.003 0.000 1.313 276 T CA -2.008 60.067 62.100 -0.042 0.000 1.235 276 T CB 1.883 70.790 68.868 0.065 0.000 1.088 276 T HN -0.172 nan 8.240 nan 0.000 0.556 277 P HA 0.395 nan 4.420 nan 0.000 0.287 277 P C -0.878 176.405 177.300 -0.027 0.000 1.281 277 P CA -0.645 62.456 63.100 0.002 0.000 0.781 277 P CB 0.268 31.952 31.700 -0.027 0.000 0.903 278 F N 2.019 121.949 119.950 -0.035 0.000 2.499 278 F HA 0.308 4.834 4.527 -0.002 0.000 0.353 278 F C 1.622 177.409 175.800 -0.021 0.000 1.196 278 F CA -0.251 57.733 58.000 -0.028 0.000 1.244 278 F CB 0.252 39.234 39.000 -0.029 0.000 1.577 278 F HN 0.375 nan 8.300 nan 0.000 0.614 279 A N 1.821 124.659 122.820 0.030 0.000 1.969 279 A HA -0.136 4.183 4.320 -0.002 0.000 0.218 279 A C 1.448 179.048 177.584 0.026 0.000 1.169 279 A CA 0.848 52.891 52.037 0.009 0.000 0.635 279 A CB -0.298 18.680 19.000 -0.037 0.000 0.810 279 A HN 0.498 nan 8.150 nan 0.000 0.445 280 N N 1.713 120.436 118.700 0.037 0.000 3.127 280 N HA 0.241 4.980 4.740 -0.002 0.000 0.317 280 N C 0.323 175.887 175.510 0.089 0.000 1.242 280 N CA 0.725 53.806 53.050 0.051 0.000 1.203 280 N CB -0.553 37.957 38.487 0.039 0.000 1.462 280 N HN 0.620 nan 8.380 nan 0.000 0.546 281 Q N 0.671 120.514 119.800 0.072 0.000 2.317 281 Q HA -0.044 4.295 4.340 -0.002 0.000 0.286 281 Q C 0.333 176.358 176.000 0.042 0.000 1.198 281 Q CA 0.243 56.083 55.803 0.061 0.000 0.973 281 Q CB -0.232 28.539 28.738 0.055 0.000 1.207 281 Q HN 0.388 nan 8.270 nan 0.000 0.416 282 D N 1.166 121.590 120.400 0.041 0.000 2.356 282 D HA 0.095 4.733 4.640 -0.002 0.000 0.258 282 D C 1.830 178.138 176.300 0.014 0.000 1.279 282 D CA 0.953 54.971 54.000 0.029 0.000 1.016 282 D CB 0.760 41.578 40.800 0.029 0.000 1.107 282 D HN 0.550 nan 8.370 nan 0.000 0.544 283 T N -1.446 113.114 114.554 0.009 0.000 2.809 283 T HA -0.076 4.273 4.350 -0.002 0.000 0.260 283 T C 1.719 176.417 174.700 -0.004 0.000 1.039 283 T CA 1.081 63.183 62.100 0.003 0.000 1.141 283 T CB -0.166 68.703 68.868 0.002 0.000 0.869 283 T HN 0.357 nan 8.240 nan 0.000 0.437 284 L N 0.359 121.578 121.223 -0.006 0.000 5.174 284 L HA -0.152 4.187 4.340 -0.002 0.000 0.420 284 L C -0.569 176.291 176.870 -0.016 0.000 0.973 284 L CA 1.427 56.257 54.840 -0.016 0.000 1.381 284 L CB -1.604 40.441 42.059 -0.023 0.000 1.819 284 L HN 0.447 nan 8.230 nan 0.000 0.645 285 D N -0.021 120.373 120.400 -0.010 0.000 2.340 285 D HA 0.571 5.209 4.640 -0.002 0.000 0.251 285 D C 0.216 176.512 176.300 -0.007 0.000 1.080 285 D CA -0.420 53.575 54.000 -0.009 0.000 0.971 285 D CB 0.896 41.691 40.800 -0.007 0.000 1.137 285 D HN 0.150 nan 8.370 nan 0.000 0.475 286 L N 1.024 122.242 121.223 -0.007 0.000 2.305 286 L HA 0.211 4.550 4.340 -0.002 0.000 0.281 286 L C 1.321 178.190 176.870 -0.002 0.000 1.085 286 L CA -0.602 54.236 54.840 -0.004 0.000 0.813 286 L CB 0.649 42.705 42.059 -0.006 0.000 1.157 286 L HN 0.352 nan 8.230 nan 0.000 0.436 287 T N -0.812 113.742 114.554 0.000 0.000 2.813 287 T HA 0.142 4.490 4.350 -0.002 0.000 0.297 287 T C 1.120 175.821 174.700 0.001 0.000 1.036 287 T CA -0.438 61.662 62.100 0.001 0.000 1.044 287 T CB 1.034 69.904 68.868 0.003 0.000 0.993 287 T HN 0.647 nan 8.240 nan 0.000 0.535 288 R N 0.219 120.720 120.500 0.001 0.000 2.152 288 R HA -0.089 4.250 4.340 -0.002 0.000 0.232 288 R C 2.380 178.681 176.300 0.002 0.000 1.117 288 R CA 1.352 57.453 56.100 0.001 0.000 0.981 288 R CB -0.127 30.174 30.300 0.001 0.000 0.870 288 R HN 0.793 nan 8.270 nan 0.000 0.451 289 E N 0.332 120.534 120.200 0.003 0.000 2.017 289 E HA -0.223 4.126 4.350 -0.002 0.000 0.193 289 E C 1.770 178.373 176.600 0.005 0.000 0.997 289 E CA 1.527 57.929 56.400 0.005 0.000 0.804 289 E CB -0.032 29.672 29.700 0.006 0.000 0.757 289 E HN 0.458 nan 8.360 nan 0.000 0.448 290 E N 0.595 120.798 120.200 0.005 0.000 2.204 290 E HA -0.169 4.180 4.350 -0.002 0.000 0.195 290 E C 2.009 178.611 176.600 0.003 0.000 0.990 290 E CA 0.697 57.100 56.400 0.005 0.000 0.821 290 E CB 0.020 29.722 29.700 0.004 0.000 0.750 290 E HN 0.289 nan 8.360 nan 0.000 0.477 291 E N 0.243 120.444 120.200 0.001 0.000 2.028 291 E HA -0.175 4.174 4.350 -0.002 0.000 0.191 291 E C 2.439 179.040 176.600 0.001 0.000 0.988 291 E CA 1.396 57.796 56.400 -0.000 0.000 0.799 291 E CB -0.213 29.486 29.700 -0.001 0.000 0.755 291 E HN 0.317 nan 8.360 nan 0.000 0.447 292 L N 0.427 121.651 121.223 0.002 0.000 2.376 292 L HA 0.033 4.372 4.340 -0.002 0.000 0.219 292 L C 2.377 179.249 176.870 0.004 0.000 1.133 292 L CA 1.853 56.694 54.840 0.003 0.000 0.816 292 L CB -0.932 41.129 42.059 0.003 0.000 0.933 292 L HN 0.015 nan 8.230 nan 0.000 0.449 293 S N -0.325 115.378 115.700 0.005 0.000 2.406 293 S HA 0.113 4.582 4.470 -0.002 0.000 0.224 293 S C 2.326 176.930 174.600 0.007 0.000 1.030 293 S CA 1.417 59.621 58.200 0.007 0.000 0.958 293 S CB -0.241 62.965 63.200 0.010 0.000 0.811 293 S HN 0.976 nan 8.310 nan 0.000 0.489 294 L N 0.783 122.009 121.223 0.005 0.000 2.395 294 L HA 0.409 4.748 4.340 -0.002 0.000 0.218 294 L C 2.042 178.913 176.870 0.001 0.000 1.130 294 L CA 1.105 55.947 54.840 0.003 0.000 0.826 294 L CB -1.481 40.577 42.059 -0.001 0.000 0.941 294 L HN 0.381 nan 8.230 nan 0.000 0.451 295 L N -1.227 119.997 121.223 0.002 0.000 2.492 295 L HA -0.021 4.318 4.340 -0.002 0.000 0.223 295 L C 2.571 179.443 176.870 0.003 0.000 1.132 295 L CA 0.681 55.522 54.840 0.001 0.000 0.850 295 L CB -0.072 41.987 42.059 0.001 0.000 0.966 295 L HN 0.587 nan 8.230 nan 0.000 0.454 296 Q N 0.545 120.348 119.800 0.004 0.000 2.259 296 Q HA -0.086 4.253 4.340 -0.002 0.000 0.201 296 Q C 1.931 177.936 176.000 0.007 0.000 0.938 296 Q CA 1.065 56.872 55.803 0.006 0.000 0.872 296 Q CB 0.227 28.969 28.738 0.007 0.000 0.971 296 Q HN 0.381 nan 8.270 nan 0.000 0.494 297 E N 0.067 120.272 120.200 0.009 0.000 2.118 297 E HA -0.174 4.175 4.350 -0.002 0.000 0.195 297 E C 1.839 178.443 176.600 0.008 0.000 0.992 297 E CA 1.180 57.587 56.400 0.011 0.000 0.804 297 E CB -0.075 29.634 29.700 0.014 0.000 0.741 297 E HN 0.411 nan 8.360 nan 0.000 0.458 298 I N 0.351 120.924 120.570 0.005 0.000 2.233 298 I HA -0.148 4.021 4.170 -0.002 0.000 0.243 298 I C 1.739 177.858 176.117 0.003 0.000 1.093 298 I CA 0.640 61.941 61.300 0.002 0.000 1.380 298 I CB 0.010 38.009 38.000 -0.001 0.000 1.067 298 I HN 0.002 nan 8.210 nan 0.000 0.413 299 R N 0.000 120.502 120.500 0.003 0.000 2.786 299 R HA 0.000 4.339 4.340 -0.002 0.000 0.208 299 R CA 0.000 56.102 56.100 0.003 0.000 0.921 299 R CB 0.000 30.302 30.300 0.003 0.000 0.687 299 R HN 0.000 nan 8.270 nan 0.000 0.535