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 2x74_1_A DATA FIRST_RESID 117 DATA SEQUENCE RPQKPFDKFF XDYIGPLPPS QGYLYVLVVV DGXTGFTWLY PTKAPSTSAT DATA SEQUENCE VKSLNVLTSI AIPRVIHSDQ GAAFTSSTFA EWAKERGIHL EFSTPYHPQX DATA SEQUENCE XSKVERKNSD XKRLLTKLLV GRPTKWYDLL PVVQLAXNNT YSPVLKYTPH DATA SEQUENCE QLLFGIDSNT PFANQDTLDL TREEELSLLQ EIRTSLYHP 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 117 R HA 0.000 nan 4.340 nan 0.000 0.208 117 R C 0.000 176.318 176.300 0.030 0.000 0.893 117 R CA 0.000 56.122 56.100 0.037 0.000 0.921 117 R CB 0.000 30.326 30.300 0.044 0.000 0.687 118 P HA 0.148 nan 4.420 nan 0.000 0.271 118 P C -0.259 177.056 177.300 0.026 0.000 1.220 118 P CA 0.087 63.205 63.100 0.031 0.000 0.768 118 P CB 1.061 32.793 31.700 0.053 0.000 0.848 119 Q N 1.907 121.717 119.800 0.015 0.000 2.391 119 Q HA 0.076 4.416 4.340 -0.000 0.000 0.211 119 Q C 0.546 176.554 176.000 0.013 0.000 0.908 119 Q CA 1.005 56.814 55.803 0.011 0.000 0.920 119 Q CB 0.476 29.216 28.738 0.003 0.000 1.056 119 Q HN 0.565 nan 8.270 nan 0.000 0.523 120 K N -0.641 119.772 120.400 0.021 0.000 2.607 120 K HA 0.439 4.759 4.320 -0.000 0.000 0.287 120 K C -3.199 173.438 176.600 0.061 0.000 0.996 120 K CA -1.854 54.453 56.287 0.032 0.000 0.876 120 K CB 1.096 33.611 32.500 0.025 0.000 1.496 120 K HN -0.333 nan 8.250 nan 0.000 0.415 121 P HA 0.091 nan 4.420 nan 0.000 0.265 121 P C -0.518 176.952 177.300 0.283 0.000 1.187 121 P CA 0.424 63.610 63.100 0.143 0.000 0.766 121 P CB -0.180 31.625 31.700 0.174 0.000 0.820 122 F N -0.636 119.370 119.950 0.093 0.000 2.656 122 F HA -0.267 4.259 4.527 -0.000 0.000 0.381 122 F C 1.424 177.067 175.800 -0.263 0.000 0.603 122 F CA 1.047 58.994 58.000 -0.089 0.000 1.335 122 F CB -1.969 36.971 39.000 -0.099 0.000 1.836 122 F HN 0.294 nan 8.300 nan 0.000 0.290 123 D N 0.532 120.915 120.400 -0.028 0.000 2.092 123 D HA -0.083 4.557 4.640 -0.000 0.000 0.193 123 D C 1.126 177.313 176.300 -0.187 0.000 0.994 123 D CA 1.698 55.646 54.000 -0.087 0.000 0.828 123 D CB 0.056 40.835 40.800 -0.035 0.000 0.963 123 D HN 0.343 nan 8.370 nan 0.000 0.450 124 K N -0.396 119.900 120.400 -0.174 0.000 2.482 124 K HA 0.238 4.558 4.320 -0.000 0.000 0.251 124 K C -1.543 175.020 176.600 -0.061 0.000 0.936 124 K CA -0.543 55.614 56.287 -0.217 0.000 0.791 124 K CB 1.353 33.726 32.500 -0.212 0.000 1.213 124 K HN -0.265 nan 8.250 nan 0.000 0.428 125 F N 3.396 123.192 119.950 -0.256 0.000 2.480 125 F HA 0.509 5.036 4.527 -0.000 0.000 0.329 125 F C 0.043 175.621 175.800 -0.370 0.000 1.091 125 F CA -1.082 56.805 58.000 -0.187 0.000 0.972 125 F CB 0.775 39.726 39.000 -0.081 0.000 1.150 125 F HN 0.381 nan 8.300 nan 0.000 0.467 129 Y N 0.307 120.779 120.300 0.286 0.000 2.352 129 Y HA 0.577 5.127 4.550 -0.000 0.000 0.326 129 Y C 0.475 176.478 175.900 0.172 0.000 1.166 129 Y CA -0.505 57.728 58.100 0.221 0.000 1.182 129 Y CB 1.227 39.793 38.460 0.177 0.000 1.216 129 Y HN 0.286 nan 8.280 nan 0.000 0.474 130 I N 0.009 120.781 120.570 0.336 0.000 2.693 130 I HA 1.046 5.216 4.170 -0.000 0.000 0.303 130 I C 0.295 176.512 176.117 0.167 0.000 1.025 130 I CA -0.668 60.742 61.300 0.182 0.000 1.086 130 I CB 1.970 39.995 38.000 0.041 0.000 1.268 130 I HN 0.694 nan 8.210 nan 0.000 0.440 131 G N 3.255 112.056 108.800 0.002 0.000 2.343 131 G HA2 0.071 4.031 3.960 -0.000 0.000 0.562 131 G HA3 0.071 4.031 3.960 -0.000 0.000 0.562 131 G C -3.129 171.667 174.900 -0.174 0.000 1.269 131 G CA -0.848 44.107 45.100 -0.241 0.000 1.011 131 G HN 0.699 nan 8.290 nan 0.000 0.498 132 P HA 0.534 nan 4.420 nan 0.000 0.269 132 P C -0.221 176.859 177.300 -0.367 0.000 1.215 132 P CA 0.059 62.741 63.100 -0.696 0.000 0.780 132 P CB 0.648 32.108 31.700 -0.400 0.000 0.898 133 L N 2.187 123.222 121.223 -0.313 0.000 2.309 133 L HA 0.493 4.833 4.340 -0.000 0.000 0.261 133 L C -2.364 174.542 176.870 0.060 0.000 1.021 133 L CA -2.780 51.959 54.840 -0.168 0.000 0.823 133 L CB 1.801 43.644 42.059 -0.361 0.000 1.366 133 L HN 0.144 nan 8.230 nan 0.000 0.423 134 P HA 0.050 nan 4.420 nan 0.000 0.264 134 P C -2.514 174.999 177.300 0.355 0.000 1.183 134 P CA -0.657 62.585 63.100 0.237 0.000 0.763 134 P CB -0.219 31.634 31.700 0.254 0.000 0.807 135 P HA 0.037 nan 4.420 nan 0.000 0.264 135 P C -0.303 177.006 177.300 0.014 0.000 1.236 135 P CA 0.527 63.690 63.100 0.105 0.000 0.811 135 P CB 0.184 31.903 31.700 0.032 0.000 0.840 136 S N 3.761 119.396 115.700 -0.108 0.000 2.520 136 S HA 0.139 4.609 4.470 -0.000 0.000 0.324 136 S C 0.303 174.724 174.600 -0.298 0.000 1.069 136 S CA -0.310 57.665 58.200 -0.375 0.000 1.121 136 S CB -0.380 62.116 63.200 -1.173 0.000 0.971 136 S HN 0.420 nan 8.310 nan 0.000 0.463 137 Q N 2.866 122.532 119.800 -0.223 0.000 2.457 137 Q HA -0.270 4.070 4.340 -0.000 0.000 0.283 137 Q C 0.979 176.772 176.000 -0.346 0.000 1.234 137 Q CA 0.872 56.524 55.803 -0.251 0.000 0.877 137 Q CB -1.887 26.654 28.738 -0.328 0.000 1.250 137 Q HN 1.375 nan 8.270 nan 0.000 0.481 138 G N -2.020 106.610 108.800 -0.283 0.000 2.258 138 G HA2 -0.331 3.629 3.960 -0.000 0.000 0.233 138 G HA3 -0.331 3.629 3.960 -0.000 0.000 0.233 138 G C -0.209 174.489 174.900 -0.335 0.000 1.006 138 G CA 0.073 44.965 45.100 -0.347 0.000 0.620 138 G HN 0.332 nan 8.290 nan 0.000 0.511 139 Y N 0.001 120.238 120.300 -0.105 0.000 2.319 139 Y HA 0.667 5.217 4.550 -0.000 0.000 0.328 139 Y C 1.507 177.562 175.900 0.258 0.000 1.133 139 Y CA -0.072 58.072 58.100 0.074 0.000 1.265 139 Y CB 1.099 39.589 38.460 0.050 0.000 1.218 139 Y HN 0.047 nan 8.280 nan 0.000 0.508 140 L N 1.871 123.382 121.223 0.480 0.000 2.993 140 L HA 0.264 4.604 4.340 -0.000 0.000 0.264 140 L C -1.015 175.862 176.870 0.012 0.000 1.154 140 L CA -0.011 54.983 54.840 0.256 0.000 0.972 140 L CB 0.551 42.659 42.059 0.081 0.000 1.373 140 L HN 0.562 nan 8.230 nan 0.000 0.564 141 Y N -1.164 119.356 120.300 0.366 0.000 2.605 141 Y HA 0.624 5.174 4.550 -0.000 0.000 0.343 141 Y C -0.397 175.737 175.900 0.391 0.000 1.036 141 Y CA -1.098 57.164 58.100 0.269 0.000 1.065 141 Y CB 2.111 40.648 38.460 0.128 0.000 1.288 141 Y HN -0.486 nan 8.280 nan 0.000 0.481 142 V N 2.780 122.987 119.914 0.489 0.000 2.569 142 V HA 0.316 4.436 4.120 -0.000 0.000 0.301 142 V C -1.112 175.204 176.094 0.370 0.000 1.044 142 V CA -0.741 61.795 62.300 0.392 0.000 0.874 142 V CB 1.928 33.856 31.823 0.175 0.000 1.002 142 V HN 0.550 nan 8.190 nan 0.000 0.424 143 L N 6.481 127.868 121.223 0.274 0.000 2.290 143 L HA 0.596 4.936 4.340 -0.000 0.000 0.284 143 L C -0.361 176.558 176.870 0.083 0.000 1.078 143 L CA 0.431 55.221 54.840 -0.084 0.000 0.815 143 L CB 1.353 43.257 42.059 -0.259 0.000 1.162 143 L HN 0.480 nan 8.230 nan 0.000 0.435 144 V N 6.121 126.046 119.914 0.018 0.000 2.384 144 V HA 0.510 4.630 4.120 -0.000 0.000 0.287 144 V C -0.437 175.696 176.094 0.066 0.000 1.020 144 V CA -0.642 61.696 62.300 0.063 0.000 0.850 144 V CB 1.585 33.428 31.823 0.034 0.000 0.987 144 V HN 0.517 nan 8.190 nan 0.000 0.436 145 V N 5.598 125.595 119.914 0.139 0.000 2.487 145 V HA 0.593 4.713 4.120 -0.000 0.000 0.298 145 V C -0.365 175.834 176.094 0.175 0.000 1.028 145 V CA -0.605 61.754 62.300 0.098 0.000 0.860 145 V CB 2.045 33.874 31.823 0.010 0.000 0.991 145 V HN 0.603 nan 8.190 nan 0.000 0.427 146 V N 2.702 122.701 119.914 0.141 0.000 2.540 146 V HA 0.413 4.533 4.120 -0.000 0.000 0.302 146 V C -0.454 175.797 176.094 0.262 0.000 1.035 146 V CA -0.720 61.690 62.300 0.183 0.000 0.873 146 V CB 2.077 34.010 31.823 0.183 0.000 0.992 146 V HN 0.959 nan 8.190 nan 0.000 0.428 147 D N 3.215 123.786 120.400 0.284 0.000 2.348 147 D HA 0.450 5.089 4.640 -0.000 0.000 0.253 147 D C 0.872 177.347 176.300 0.292 0.000 1.161 147 D CA 0.456 54.665 54.000 0.348 0.000 0.876 147 D CB 1.398 42.359 40.800 0.269 0.000 1.160 147 D HN 0.795 nan 8.370 nan 0.000 0.459 151 G N 1.537 110.395 108.800 0.098 0.000 2.168 151 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.263 151 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.263 151 G C -0.082 174.825 174.900 0.012 0.000 0.977 151 G CA 0.124 45.265 45.100 0.068 0.000 0.659 151 G HN 0.867 nan 8.290 nan 0.000 0.533 152 F N 2.632 122.488 119.950 -0.158 0.000 2.538 152 F HA 0.501 5.028 4.527 -0.000 0.000 0.371 152 F C 0.800 176.277 175.800 -0.539 0.000 1.087 152 F CA 0.851 58.623 58.000 -0.382 0.000 1.250 152 F CB 0.861 39.527 39.000 -0.556 0.000 1.110 152 F HN 0.022 nan 8.300 nan 0.000 0.570 153 T N 6.187 120.275 114.554 -0.778 0.000 2.797 153 T HA 0.254 4.604 4.350 -0.000 0.000 0.279 153 T C -0.931 173.440 174.700 -0.549 0.000 0.991 153 T CA -0.447 61.377 62.100 -0.460 0.000 0.979 153 T CB 0.793 69.474 68.868 -0.311 0.000 0.943 153 T HN 0.441 nan 8.240 nan 0.000 0.444 154 W N 3.463 124.730 121.300 -0.054 0.000 2.529 154 W HA 0.541 5.201 4.660 -0.000 0.000 0.321 154 W C -0.908 175.502 176.519 -0.181 0.000 1.047 154 W CA -0.932 56.354 57.345 -0.098 0.000 1.216 154 W CB 1.187 30.672 29.460 0.042 0.000 1.357 154 W HN 0.343 nan 8.180 nan 0.000 0.489 155 L N 4.144 125.284 121.223 -0.137 0.000 2.313 155 L HA 0.413 4.753 4.340 -0.000 0.000 0.283 155 L C -1.238 175.465 176.870 -0.277 0.000 1.013 155 L CA -0.968 53.806 54.840 -0.110 0.000 0.816 155 L CB 0.953 42.968 42.059 -0.073 0.000 1.236 155 L HN 0.273 nan 8.230 nan 0.000 0.419 156 Y N 3.833 124.215 120.300 0.136 0.000 2.376 156 Y HA 0.346 4.896 4.550 -0.000 0.000 0.326 156 Y C -2.156 173.866 175.900 0.203 0.000 0.970 156 Y CA -2.542 55.647 58.100 0.148 0.000 1.248 156 Y CB 1.498 40.038 38.460 0.134 0.000 1.117 156 Y HN 0.382 nan 8.280 nan 0.000 0.476 157 P HA 0.140 nan 4.420 nan 0.000 0.271 157 P C -0.266 177.315 177.300 0.469 0.000 1.216 157 P CA 0.024 63.329 63.100 0.341 0.000 0.776 157 P CB 1.626 33.326 31.700 0.000 0.000 0.881 158 T N -0.997 113.943 114.554 0.643 0.000 2.864 158 T HA 0.371 4.721 4.350 -0.000 0.000 0.299 158 T C 0.830 175.842 174.700 0.520 0.000 1.166 158 T CA -0.849 61.597 62.100 0.577 0.000 1.007 158 T CB 1.542 70.660 68.868 0.416 0.000 1.219 158 T HN 0.164 nan 8.240 nan 0.000 0.506 159 K N 0.239 120.792 120.400 0.255 0.000 2.365 159 K HA 0.487 4.807 4.320 -0.000 0.000 0.197 159 K C 0.853 177.538 176.600 0.142 0.000 1.042 159 K CA 0.442 56.806 56.287 0.129 0.000 0.987 159 K CB -0.018 32.462 32.500 -0.032 0.000 0.779 159 K HN 0.843 nan 8.250 nan 0.000 0.484 160 A N 1.731 124.530 122.820 -0.035 0.000 2.612 160 A HA 0.433 4.753 4.320 -0.000 0.000 0.293 160 A C -2.775 174.284 177.584 -0.876 0.000 1.075 160 A CA -1.140 50.653 52.037 -0.407 0.000 0.680 160 A CB 1.647 20.488 19.000 -0.264 0.000 1.279 160 A HN -0.156 nan 8.150 nan 0.000 0.411 161 P HA 0.181 nan 4.420 nan 0.000 0.212 161 P C -0.094 176.653 177.300 -0.922 0.000 1.816 161 P CA 0.184 62.250 63.100 -1.724 0.000 0.944 161 P CB -0.288 30.466 31.700 -1.577 0.000 1.896 162 S N -1.206 114.154 115.700 -0.566 0.000 2.687 162 S HA 0.319 4.789 4.470 -0.000 0.000 0.283 162 S C 1.383 175.838 174.600 -0.242 0.000 1.170 162 S CA -0.293 57.704 58.200 -0.338 0.000 1.008 162 S CB 0.512 63.575 63.200 -0.229 0.000 1.026 162 S HN 0.025 nan 8.310 nan 0.000 0.541 163 T N 2.069 116.498 114.554 -0.208 0.000 2.665 163 T HA -0.175 4.175 4.350 -0.000 0.000 0.268 163 T C 2.213 176.858 174.700 -0.092 0.000 1.035 163 T CA 2.209 64.222 62.100 -0.146 0.000 1.151 163 T CB -0.817 68.029 68.868 -0.036 0.000 0.862 163 T HN 0.899 nan 8.240 nan 0.000 0.438 164 S N 1.572 117.229 115.700 -0.072 0.000 2.402 164 S HA 0.027 4.497 4.470 -0.000 0.000 0.229 164 S C 2.351 176.925 174.600 -0.044 0.000 1.021 164 S CA 1.052 59.223 58.200 -0.049 0.000 0.974 164 S CB -0.447 62.734 63.200 -0.032 0.000 0.800 164 S HN 0.497 nan 8.310 nan 0.000 0.484 165 A N 1.351 124.151 122.820 -0.035 0.000 1.929 165 A HA 0.062 4.382 4.320 -0.000 0.000 0.216 165 A C 2.395 180.000 177.584 0.034 0.000 1.176 165 A CA 1.788 53.843 52.037 0.030 0.000 0.628 165 A CB -1.458 17.580 19.000 0.063 0.000 0.816 165 A HN 0.602 nan 8.150 nan 0.000 0.444 166 T N -0.361 114.196 114.554 0.006 0.000 2.737 166 T HA -0.109 4.241 4.350 -0.000 0.000 0.265 166 T C 1.884 176.458 174.700 -0.209 0.000 1.038 166 T CA 1.521 63.580 62.100 -0.069 0.000 1.144 166 T CB -0.462 68.324 68.868 -0.137 0.000 0.866 166 T HN 0.120 nan 8.240 nan 0.000 0.434 167 V N 1.785 121.540 119.914 -0.266 0.000 2.261 167 V HA -0.210 3.910 4.120 -0.000 0.000 0.246 167 V C 2.575 178.520 176.094 -0.247 0.000 1.047 167 V CA 1.953 63.949 62.300 -0.507 0.000 1.015 167 V CB -0.572 30.996 31.823 -0.426 0.000 0.642 167 V HN 0.466 nan 8.190 nan 0.000 0.446 168 K N -0.030 120.304 120.400 -0.110 0.000 2.074 168 K HA -0.215 4.105 4.320 -0.000 0.000 0.209 168 K C 2.220 178.781 176.600 -0.065 0.000 1.048 168 K CA 2.162 58.431 56.287 -0.030 0.000 0.926 168 K CB -0.241 32.266 32.500 0.012 0.000 0.713 168 K HN 0.480 nan 8.250 nan 0.000 0.444 169 S N 1.051 116.660 115.700 -0.150 0.000 2.371 169 S HA -0.038 4.432 4.470 -0.000 0.000 0.224 169 S C 1.824 176.143 174.600 -0.469 0.000 1.029 169 S CA 1.056 59.024 58.200 -0.386 0.000 0.978 169 S CB -0.168 62.729 63.200 -0.505 0.000 0.833 169 S HN 0.275 nan 8.310 nan 0.000 0.466 170 L N 1.749 122.802 121.223 -0.283 0.000 2.275 170 L HA -0.032 4.308 4.340 -0.000 0.000 0.215 170 L C 1.896 178.849 176.870 0.138 0.000 1.119 170 L CA 0.555 55.344 54.840 -0.085 0.000 0.790 170 L CB -0.570 41.470 42.059 -0.031 0.000 0.919 170 L HN 0.254 nan 8.230 nan 0.000 0.443 171 N N -0.363 118.414 118.700 0.130 0.000 2.244 171 N HA -0.109 4.630 4.740 -0.000 0.000 0.183 171 N C 1.845 177.417 175.510 0.104 0.000 1.016 171 N CA 0.942 54.110 53.050 0.197 0.000 0.866 171 N CB -0.062 38.536 38.487 0.185 0.000 0.980 171 N HN 0.116 nan 8.380 nan 0.000 0.430 172 V N 1.422 121.360 119.914 0.041 0.000 2.323 172 V HA -0.083 4.037 4.120 -0.000 0.000 0.244 172 V C 2.425 178.565 176.094 0.076 0.000 1.041 172 V CA 0.845 63.190 62.300 0.075 0.000 1.025 172 V CB -0.441 31.457 31.823 0.125 0.000 0.656 172 V HN 0.264 nan 8.190 nan 0.000 0.451 173 L N 0.889 122.114 121.223 0.002 0.000 1.989 173 L HA -0.204 4.136 4.340 -0.000 0.000 0.211 173 L C 2.646 179.553 176.870 0.061 0.000 1.071 173 L CA 2.615 57.435 54.840 -0.034 0.000 0.749 173 L CB -0.620 41.328 42.059 -0.186 0.000 0.890 173 L HN 0.639 nan 8.230 nan 0.000 0.431 174 T N -4.688 109.933 114.554 0.112 0.000 3.163 174 T HA -0.031 4.319 4.350 -0.000 0.000 0.260 174 T C 1.716 176.419 174.700 0.005 0.000 1.156 174 T CA 0.834 62.989 62.100 0.092 0.000 1.072 174 T CB -0.089 68.860 68.868 0.135 0.000 0.937 174 T HN 0.241 nan 8.240 nan 0.000 0.528 175 S N 1.303 117.018 115.700 0.024 0.000 2.419 175 S HA 0.019 4.489 4.470 -0.000 0.000 0.233 175 S C 1.819 176.389 174.600 -0.050 0.000 1.016 175 S CA 0.707 58.907 58.200 0.001 0.000 0.974 175 S CB -0.293 62.931 63.200 0.039 0.000 0.786 175 S HN 0.459 nan 8.310 nan 0.000 0.492 176 I N 0.883 121.408 120.570 -0.075 0.000 2.193 176 I HA 0.140 4.310 4.170 -0.000 0.000 0.240 176 I C 1.099 176.964 176.117 -0.421 0.000 1.084 176 I CA 0.820 62.002 61.300 -0.197 0.000 1.365 176 I CB -1.325 36.582 38.000 -0.155 0.000 1.064 176 I HN 0.243 nan 8.210 nan 0.000 0.410 177 A N 0.071 122.583 122.820 -0.513 0.000 2.567 177 A HA 0.561 4.881 4.320 -0.000 0.000 0.291 177 A C -1.194 176.221 177.584 -0.280 0.000 1.048 177 A CA -0.559 51.157 52.037 -0.535 0.000 0.661 177 A CB 0.920 19.350 19.000 -0.949 0.000 1.288 177 A HN -0.014 nan 8.150 nan 0.000 0.424 178 I N 2.590 123.037 120.570 -0.205 0.000 2.312 178 I HA 0.353 4.523 4.170 -0.000 0.000 0.290 178 I C -2.061 173.952 176.117 -0.172 0.000 1.008 178 I CA -1.762 59.448 61.300 -0.150 0.000 1.226 178 I CB 0.933 38.828 38.000 -0.175 0.000 1.371 178 I HN 0.434 nan 8.210 nan 0.000 0.468 179 P HA 0.206 nan 4.420 nan 0.000 0.271 179 P C 0.622 177.757 177.300 -0.275 0.000 1.218 179 P CA -0.389 62.446 63.100 -0.443 0.000 0.780 179 P CB 1.348 32.461 31.700 -0.979 0.000 0.901 180 R N 1.455 121.822 120.500 -0.222 0.000 2.081 180 R HA 0.007 4.347 4.340 -0.000 0.000 0.235 180 R C -0.022 176.206 176.300 -0.121 0.000 1.131 180 R CA 1.323 57.339 56.100 -0.140 0.000 0.960 180 R CB 0.025 30.265 30.300 -0.099 0.000 0.856 180 R HN 0.377 nan 8.270 nan 0.000 0.436 181 V N 0.942 120.748 119.914 -0.179 0.000 2.808 181 V HA 0.355 4.475 4.120 -0.000 0.000 0.308 181 V C -0.778 175.183 176.094 -0.220 0.000 1.099 181 V CA -0.764 61.437 62.300 -0.164 0.000 0.920 181 V CB 2.185 33.932 31.823 -0.126 0.000 1.014 181 V HN 0.070 nan 8.190 nan 0.000 0.425 182 I N 4.177 124.627 120.570 -0.200 0.000 2.378 182 I HA 0.436 4.606 4.170 -0.000 0.000 0.291 182 I C -0.502 175.459 176.117 -0.259 0.000 0.992 182 I CA -0.471 60.739 61.300 -0.150 0.000 1.154 182 I CB 1.358 39.358 38.000 0.000 0.000 1.315 182 I HN 0.660 nan 8.210 nan 0.000 0.448 183 H N 6.300 125.165 119.070 -0.341 0.000 2.476 183 H HA 0.609 5.165 4.556 -0.000 0.000 0.328 183 H C -1.057 174.149 175.328 -0.203 0.000 1.073 183 H CA -0.206 55.652 56.048 -0.316 0.000 1.229 183 H CB 1.642 31.223 29.762 -0.302 0.000 1.432 183 H HN 0.726 nan 8.280 nan 0.000 0.477 184 S N 3.864 119.195 115.700 -0.614 0.000 2.685 184 S HA 0.329 4.799 4.470 -0.000 0.000 0.282 184 S C -0.724 173.739 174.600 -0.228 0.000 1.159 184 S CA -1.114 56.857 58.200 -0.382 0.000 0.833 184 S CB 2.131 64.934 63.200 -0.663 0.000 1.151 184 S HN 0.555 nan 8.310 nan 0.000 0.485 185 D N 0.561 120.968 120.400 0.012 0.000 2.380 185 D HA 0.172 4.812 4.640 -0.000 0.000 0.254 185 D C 0.153 176.616 176.300 0.272 0.000 1.288 185 D CA -0.164 53.914 54.000 0.130 0.000 1.008 185 D CB 0.259 41.147 40.800 0.147 0.000 1.099 185 D HN 0.648 nan 8.370 nan 0.000 0.537 186 Q N -0.228 119.660 119.800 0.146 0.000 2.296 186 Q HA 0.263 4.603 4.340 -0.000 0.000 0.273 186 Q C 0.469 176.485 176.000 0.027 0.000 0.900 186 Q CA -0.463 55.340 55.803 0.000 0.000 0.993 186 Q CB 0.408 29.073 28.738 -0.122 0.000 1.132 186 Q HN 0.363 nan 8.270 nan 0.000 0.439 187 G N -0.172 108.722 108.800 0.157 0.000 2.559 187 G HA2 0.147 4.107 3.960 -0.000 0.000 0.235 187 G HA3 0.147 4.107 3.960 -0.000 0.000 0.235 187 G C 0.974 175.796 174.900 -0.130 0.000 1.266 187 G CA 0.196 45.295 45.100 -0.002 0.000 0.847 187 G HN 0.389 nan 8.290 nan 0.000 0.583 188 A N 2.003 124.716 122.820 -0.179 0.000 1.884 188 A HA -0.036 4.284 4.320 -0.000 0.000 0.219 188 A C 2.845 180.281 177.584 -0.246 0.000 1.197 188 A CA 2.987 54.916 52.037 -0.181 0.000 0.637 188 A CB -0.998 17.899 19.000 -0.172 0.000 0.827 188 A HN 1.557 nan 8.150 nan 0.000 0.450 189 A N -1.393 121.159 122.820 -0.448 0.000 1.940 189 A HA -0.026 4.294 4.320 -0.000 0.000 0.219 189 A C 1.808 179.071 177.584 -0.535 0.000 1.176 189 A CA 1.830 53.529 52.037 -0.563 0.000 0.631 189 A CB -0.693 17.834 19.000 -0.789 0.000 0.814 189 A HN 0.548 nan 8.150 nan 0.000 0.446 190 F N -0.152 119.692 119.950 -0.177 0.000 2.698 190 F HA 0.078 4.605 4.527 -0.000 0.000 0.295 190 F C 2.369 178.302 175.800 0.222 0.000 1.124 190 F CA 1.179 59.101 58.000 -0.129 0.000 1.426 190 F CB -0.729 38.288 39.000 0.028 0.000 1.120 190 F HN 0.265 nan 8.300 nan 0.000 0.583 191 T N -2.762 111.887 114.554 0.157 0.000 3.086 191 T HA 0.124 4.474 4.350 -0.000 0.000 0.250 191 T C 0.876 175.628 174.700 0.087 0.000 1.074 191 T CA 0.132 62.242 62.100 0.017 0.000 0.988 191 T CB -0.768 67.964 68.868 -0.226 0.000 0.988 191 T HN 0.118 nan 8.240 nan 0.000 0.530 192 S N 0.921 116.697 115.700 0.128 0.000 2.579 192 S HA 0.269 4.739 4.470 -0.000 0.000 0.275 192 S C 1.522 176.227 174.600 0.176 0.000 1.345 192 S CA -0.063 58.204 58.200 0.113 0.000 1.031 192 S CB 1.380 64.627 63.200 0.078 0.000 0.892 192 S HN 0.227 nan 8.310 nan 0.000 0.529 193 S N 1.994 117.763 115.700 0.115 0.000 2.359 193 S HA -0.138 4.332 4.470 -0.000 0.000 0.224 193 S C 1.864 176.544 174.600 0.133 0.000 1.035 193 S CA 2.014 60.279 58.200 0.109 0.000 1.018 193 S CB -1.326 61.915 63.200 0.069 0.000 0.876 193 S HN 0.880 nan 8.310 nan 0.000 0.448 194 T N 1.057 115.692 114.554 0.135 0.000 2.720 194 T HA -0.074 4.276 4.350 -0.000 0.000 0.268 194 T C 1.344 176.182 174.700 0.229 0.000 1.037 194 T CA 1.500 63.690 62.100 0.150 0.000 1.144 194 T CB -0.507 68.432 68.868 0.118 0.000 0.864 194 T HN 0.512 nan 8.240 nan 0.000 0.444 195 F N 1.738 121.757 119.950 0.116 0.000 2.325 195 F HA 0.202 4.729 4.527 -0.000 0.000 0.299 195 F C 2.287 178.244 175.800 0.262 0.000 1.090 195 F CA 0.397 58.499 58.000 0.170 0.000 1.392 195 F CB -0.410 38.676 39.000 0.142 0.000 1.053 195 F HN 0.126 nan 8.300 nan 0.000 0.521 196 A N -0.486 122.445 122.820 0.185 0.000 1.968 196 A HA -0.102 4.218 4.320 -0.000 0.000 0.217 196 A C 2.234 179.845 177.584 0.046 0.000 1.169 196 A CA 1.346 53.447 52.037 0.106 0.000 0.638 196 A CB -0.561 18.534 19.000 0.159 0.000 0.812 196 A HN 0.347 nan 8.150 nan 0.000 0.446 197 E N -1.285 118.962 120.200 0.078 0.000 2.107 197 E HA -0.167 4.183 4.350 -0.000 0.000 0.191 197 E C 1.716 178.341 176.600 0.042 0.000 0.982 197 E CA 0.796 57.228 56.400 0.054 0.000 0.809 197 E CB -0.256 29.485 29.700 0.069 0.000 0.756 197 E HN 0.828 nan 8.360 nan 0.000 0.459 198 W N 1.563 122.789 121.300 -0.122 0.000 2.335 198 W HA -0.240 4.420 4.660 -0.000 0.000 0.311 198 W C 2.252 178.642 176.519 -0.214 0.000 1.213 198 W CA 2.689 59.942 57.345 -0.152 0.000 1.274 198 W CB -0.307 29.061 29.460 -0.154 0.000 1.148 198 W HN 0.048 nan 8.180 nan 0.000 0.498 199 A N 0.232 122.980 122.820 -0.120 0.000 1.897 199 A HA -0.171 4.149 4.320 -0.000 0.000 0.215 199 A C 2.041 179.481 177.584 -0.240 0.000 1.181 199 A CA 1.806 53.683 52.037 -0.267 0.000 0.620 199 A CB -0.991 17.890 19.000 -0.197 0.000 0.821 199 A HN 0.355 nan 8.150 nan 0.000 0.443 200 K N -0.201 120.117 120.400 -0.138 0.000 2.044 200 K HA -0.217 4.103 4.320 -0.000 0.000 0.210 200 K C 1.977 178.488 176.600 -0.148 0.000 1.049 200 K CA 1.740 57.965 56.287 -0.104 0.000 0.927 200 K CB -0.216 32.256 32.500 -0.047 0.000 0.713 200 K HN 0.557 nan 8.250 nan 0.000 0.443 201 E N 0.059 120.152 120.200 -0.179 0.000 2.097 201 E HA -0.214 4.136 4.350 -0.000 0.000 0.196 201 E C 1.903 178.354 176.600 -0.249 0.000 1.000 201 E CA 1.398 57.682 56.400 -0.194 0.000 0.804 201 E CB 0.043 29.621 29.700 -0.204 0.000 0.740 201 E HN 0.295 nan 8.360 nan 0.000 0.454 202 R N -1.133 119.145 120.500 -0.370 0.000 2.317 202 R HA 0.078 4.418 4.340 -0.000 0.000 0.208 202 R C 1.189 177.324 176.300 -0.275 0.000 0.914 202 R CA 0.488 56.359 56.100 -0.382 0.000 1.060 202 R CB 0.583 30.509 30.300 -0.624 0.000 1.015 202 R HN 0.239 nan 8.270 nan 0.000 0.498 203 G N 1.397 110.067 108.800 -0.216 0.000 2.155 203 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.257 203 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.257 203 G C 0.155 174.971 174.900 -0.139 0.000 0.983 203 G CA -0.088 44.920 45.100 -0.153 0.000 0.676 203 G HN 0.261 nan 8.290 nan 0.000 0.528 204 I N 1.090 121.553 120.570 -0.177 0.000 2.416 204 I HA 0.249 4.419 4.170 -0.000 0.000 0.288 204 I C 0.791 176.880 176.117 -0.046 0.000 1.051 204 I CA -0.851 60.368 61.300 -0.135 0.000 1.375 204 I CB 0.724 38.618 38.000 -0.177 0.000 1.407 204 I HN 0.226 nan 8.210 nan 0.000 0.516 205 H N 7.523 126.515 119.070 -0.129 0.000 2.723 205 H HA 0.414 4.970 4.556 -0.000 0.000 0.294 205 H C -0.897 174.348 175.328 -0.139 0.000 1.079 205 H CA -0.402 55.580 56.048 -0.110 0.000 1.411 205 H CB 0.553 30.260 29.762 -0.091 0.000 1.439 205 H HN 0.418 nan 8.280 nan 0.000 0.474 206 L N 4.797 125.807 121.223 -0.356 0.000 2.305 206 L HA 0.316 4.656 4.340 -0.000 0.000 0.281 206 L C 0.364 176.658 176.870 -0.960 0.000 1.085 206 L CA -0.258 54.235 54.840 -0.579 0.000 0.813 206 L CB 0.969 42.805 42.059 -0.372 0.000 1.157 206 L HN 0.676 nan 8.230 nan 0.000 0.436 207 E N 2.900 122.506 120.200 -0.991 0.000 2.256 207 E HA 0.507 4.857 4.350 -0.000 0.000 0.268 207 E C -1.714 174.336 176.600 -0.916 0.000 0.877 207 E CA -0.606 55.345 56.400 -0.747 0.000 0.757 207 E CB 1.504 30.959 29.700 -0.407 0.000 1.183 207 E HN 0.275 nan 8.360 nan 0.000 0.418 208 F N 1.577 121.361 119.950 -0.277 0.000 2.522 208 F HA 0.317 4.844 4.527 -0.000 0.000 0.324 208 F C 0.460 176.028 175.800 -0.387 0.000 1.077 208 F CA -0.862 56.933 58.000 -0.341 0.000 0.944 208 F CB 2.047 40.972 39.000 -0.126 0.000 1.175 208 F HN 0.361 nan 8.300 nan 0.000 0.468 209 S N 0.635 116.219 115.700 -0.194 0.000 2.528 209 S HA 0.593 5.063 4.470 -0.000 0.000 0.277 209 S C -0.154 174.488 174.600 0.071 0.000 1.297 209 S CA -0.407 57.766 58.200 -0.045 0.000 1.052 209 S CB 0.580 63.830 63.200 0.084 0.000 0.917 209 S HN 0.786 nan 8.310 nan 0.000 0.492 210 T N -0.336 114.305 114.554 0.144 0.000 2.907 210 T HA 0.618 4.968 4.350 -0.000 0.000 0.290 210 T C -2.318 172.401 174.700 0.032 0.000 1.066 210 T CA -1.937 60.223 62.100 0.100 0.000 1.012 210 T CB 0.849 69.807 68.868 0.150 0.000 1.184 210 T HN 0.277 nan 8.240 nan 0.000 0.522 211 P HA 0.003 nan 4.420 nan 0.000 0.218 211 P C 0.322 177.430 177.300 -0.320 0.000 1.148 211 P CA 1.223 64.122 63.100 -0.335 0.000 0.822 211 P CB -0.164 31.129 31.700 -0.677 0.000 0.784 212 Y N -4.034 116.335 120.300 0.116 0.000 2.531 212 Y HA 0.203 4.753 4.550 -0.000 0.000 0.249 212 Y C 0.874 176.846 175.900 0.121 0.000 1.168 212 Y CA -0.910 57.249 58.100 0.099 0.000 1.226 212 Y CB -0.685 37.818 38.460 0.071 0.000 1.177 212 Y HN -0.054 nan 8.280 nan 0.000 0.527 213 H N 4.061 123.240 119.070 0.182 0.000 3.004 213 H HA 0.069 4.625 4.556 -0.000 0.000 0.316 213 H C -2.334 173.082 175.328 0.147 0.000 1.014 213 H CA -1.752 54.400 56.048 0.173 0.000 1.454 213 H CB 0.775 30.655 29.762 0.197 0.000 1.472 213 H HN -0.019 nan 8.280 nan 0.000 0.571 214 P HA 0.152 nan 4.420 nan 0.000 0.279 214 P C -0.703 176.592 177.300 -0.010 0.000 1.318 214 P CA -0.162 62.894 63.100 -0.074 0.000 0.819 214 P CB 0.857 32.492 31.700 -0.108 0.000 0.927 219 K N 0.652 121.039 120.400 -0.023 0.000 2.287 219 K HA 0.266 4.586 4.320 -0.000 0.000 0.199 219 K C 1.929 178.485 176.600 -0.075 0.000 1.061 219 K CA 0.737 57.003 56.287 -0.036 0.000 0.976 219 K CB -0.021 32.464 32.500 -0.026 0.000 0.898 219 K HN 0.157 nan 8.250 nan 0.000 0.492 220 V N 2.305 122.152 119.914 -0.112 0.000 2.295 220 V HA -0.229 3.891 4.120 -0.000 0.000 0.246 220 V C 2.235 178.191 176.094 -0.231 0.000 1.049 220 V CA 1.989 64.148 62.300 -0.235 0.000 1.024 220 V CB 0.002 31.623 31.823 -0.336 0.000 0.648 220 V HN 0.333 nan 8.190 nan 0.000 0.447 221 E N 0.896 121.014 120.200 -0.136 0.000 2.072 221 E HA -0.257 4.093 4.350 -0.000 0.000 0.191 221 E C 2.367 178.929 176.600 -0.063 0.000 0.985 221 E CA 1.835 58.185 56.400 -0.083 0.000 0.801 221 E CB -0.193 29.499 29.700 -0.015 0.000 0.750 221 E HN 0.853 nan 8.360 nan 0.000 0.452 222 R N 0.838 121.308 120.500 -0.051 0.000 2.066 222 R HA -0.071 4.269 4.340 -0.000 0.000 0.232 222 R C 2.556 178.827 176.300 -0.049 0.000 1.131 222 R CA 1.613 57.691 56.100 -0.037 0.000 0.955 222 R CB -0.564 29.723 30.300 -0.022 0.000 0.851 222 R HN -0.061 nan 8.270 nan 0.000 0.432 223 K N 0.524 120.886 120.400 -0.065 0.000 2.032 223 K HA -0.165 4.155 4.320 -0.000 0.000 0.209 223 K C 1.552 178.101 176.600 -0.085 0.000 1.048 223 K CA 1.830 58.078 56.287 -0.065 0.000 0.927 223 K CB -0.111 32.349 32.500 -0.066 0.000 0.712 223 K HN 0.212 nan 8.250 nan 0.000 0.441 224 N N 0.502 119.131 118.700 -0.118 0.000 2.084 224 N HA -0.156 4.584 4.740 -0.000 0.000 0.190 224 N C 1.865 177.339 175.510 -0.061 0.000 1.030 224 N CA 1.587 54.574 53.050 -0.105 0.000 0.849 224 N CB -0.532 37.870 38.487 -0.141 0.000 1.012 224 N HN 0.268 nan 8.380 nan 0.000 0.423 225 S N 0.443 116.114 115.700 -0.047 0.000 2.368 225 S HA -0.088 4.382 4.470 -0.000 0.000 0.225 225 S C 0.557 175.135 174.600 -0.037 0.000 1.030 225 S CA 0.568 58.751 58.200 -0.028 0.000 0.999 225 S CB -0.272 62.918 63.200 -0.017 0.000 0.844 225 S HN 0.144 nan 8.310 nan 0.000 0.459 229 R N 1.597 122.067 120.500 -0.050 0.000 2.081 229 R HA 0.052 4.392 4.340 -0.000 0.000 0.235 229 R C 2.054 178.316 176.300 -0.064 0.000 1.131 229 R CA 1.274 57.344 56.100 -0.051 0.000 0.960 229 R CB -0.079 30.197 30.300 -0.040 0.000 0.856 229 R HN 0.169 nan 8.270 nan 0.000 0.436 230 L N 0.665 121.843 121.223 -0.075 0.000 1.994 230 L HA -0.205 4.135 4.340 -0.000 0.000 0.208 230 L C 2.231 179.046 176.870 -0.092 0.000 1.071 230 L CA 1.226 56.016 54.840 -0.084 0.000 0.745 230 L CB -0.403 41.593 42.059 -0.104 0.000 0.892 230 L HN 0.301 nan 8.230 nan 0.000 0.431 231 L N 0.052 121.216 121.223 -0.099 0.000 1.989 231 L HA -0.240 4.099 4.340 -0.000 0.000 0.211 231 L C 2.545 179.337 176.870 -0.131 0.000 1.071 231 L CA 2.460 57.235 54.840 -0.108 0.000 0.749 231 L CB -1.330 40.669 42.059 -0.099 0.000 0.890 231 L HN 0.269 nan 8.230 nan 0.000 0.431 232 T N -0.309 114.171 114.554 -0.124 0.000 2.653 232 T HA -0.305 4.045 4.350 -0.000 0.000 0.268 232 T C 1.900 176.516 174.700 -0.140 0.000 1.035 232 T CA 2.004 64.015 62.100 -0.148 0.000 1.154 232 T CB -0.224 68.579 68.868 -0.107 0.000 0.862 232 T HN 0.351 nan 8.240 nan 0.000 0.441 233 K N 0.717 121.057 120.400 -0.101 0.000 2.009 233 K HA -0.055 4.265 4.320 -0.000 0.000 0.210 233 K C 2.290 178.843 176.600 -0.078 0.000 1.049 233 K CA 1.232 57.471 56.287 -0.079 0.000 0.929 233 K CB -0.336 32.127 32.500 -0.061 0.000 0.714 233 K HN 0.306 nan 8.250 nan 0.000 0.440 234 L N 0.748 121.923 121.223 -0.080 0.000 2.083 234 L HA -0.209 4.131 4.340 -0.000 0.000 0.209 234 L C 2.349 179.185 176.870 -0.056 0.000 1.083 234 L CA 0.530 55.334 54.840 -0.060 0.000 0.752 234 L CB -0.429 41.593 42.059 -0.061 0.000 0.899 234 L HN 0.193 nan 8.230 nan 0.000 0.433 235 L N -0.923 120.221 121.223 -0.132 0.000 2.068 235 L HA -0.089 4.250 4.340 -0.000 0.000 0.204 235 L C 2.470 179.223 176.870 -0.195 0.000 1.076 235 L CA 1.262 55.971 54.840 -0.218 0.000 0.753 235 L CB -0.934 40.779 42.059 -0.577 0.000 0.910 235 L HN -0.059 nan 8.230 nan 0.000 0.439 236 V N 0.159 119.952 119.914 -0.201 0.000 2.392 236 V HA -0.233 3.887 4.120 -0.000 0.000 0.249 236 V C 2.525 178.610 176.094 -0.015 0.000 1.059 236 V CA 1.787 64.022 62.300 -0.108 0.000 1.051 236 V CB -1.317 30.440 31.823 -0.111 0.000 0.658 236 V HN 0.590 nan 8.190 nan 0.000 0.455 237 G N 1.038 109.829 108.800 -0.014 0.000 2.479 237 G HA2 -0.186 3.774 3.960 -0.000 0.000 0.220 237 G HA3 -0.186 3.774 3.960 -0.000 0.000 0.220 237 G C 0.892 175.822 174.900 0.049 0.000 1.115 237 G CA 0.263 45.370 45.100 0.012 0.000 0.757 237 G HN 0.571 nan 8.290 nan 0.000 0.560 238 R N 0.074 120.632 120.500 0.097 0.000 2.494 238 R HA 0.269 4.609 4.340 -0.000 0.000 0.284 238 R C -2.635 173.815 176.300 0.250 0.000 1.525 238 R CA -1.839 54.347 56.100 0.143 0.000 1.460 238 R CB 1.464 31.848 30.300 0.140 0.000 1.134 238 R HN -0.005 nan 8.270 nan 0.000 0.592 239 P HA -0.210 nan 4.420 nan 0.000 0.215 239 P C 1.480 178.922 177.300 0.236 0.000 1.157 239 P CA 2.035 65.283 63.100 0.246 0.000 0.874 239 P CB 0.248 32.024 31.700 0.128 0.000 0.790 240 T N -4.195 110.427 114.554 0.114 0.000 3.031 240 T HA 0.112 4.462 4.350 -0.000 0.000 0.254 240 T C 1.574 176.258 174.700 -0.025 0.000 1.060 240 T CA 0.500 62.613 62.100 0.023 0.000 1.135 240 T CB -0.436 68.441 68.868 0.014 0.000 0.896 240 T HN 0.028 nan 8.240 nan 0.000 0.472 241 K N 0.513 120.938 120.400 0.041 0.000 2.404 241 K HA 0.127 4.446 4.320 -0.000 0.000 0.194 241 K C 1.950 178.592 176.600 0.070 0.000 1.023 241 K CA 0.198 56.507 56.287 0.037 0.000 1.094 241 K CB -0.028 32.504 32.500 0.054 0.000 0.841 241 K HN 0.715 nan 8.250 nan 0.000 0.523 242 W N 0.185 121.525 121.300 0.067 0.000 2.436 242 W HA -0.200 4.460 4.660 -0.000 0.000 0.284 242 W C 1.467 178.016 176.519 0.049 0.000 1.225 242 W CA 0.232 57.603 57.345 0.044 0.000 1.271 242 W CB -1.031 28.451 29.460 0.036 0.000 1.114 242 W HN 0.006 nan 8.180 nan 0.000 0.559 243 Y N 3.053 123.016 120.300 -0.563 0.000 2.128 243 Y HA -0.277 4.273 4.550 -0.000 0.000 0.284 243 Y C 2.136 177.938 175.900 -0.163 0.000 1.154 243 Y CA 2.581 60.380 58.100 -0.502 0.000 1.149 243 Y CB -0.862 37.229 38.460 -0.614 0.000 0.976 243 Y HN -0.195 nan 8.280 nan 0.000 0.505 244 D N 0.053 120.371 120.400 -0.137 0.000 2.263 244 D HA -0.121 4.519 4.640 -0.000 0.000 0.208 244 D C 1.752 177.969 176.300 -0.139 0.000 0.971 244 D CA 1.323 55.238 54.000 -0.142 0.000 0.867 244 D CB -0.098 40.700 40.800 -0.005 0.000 0.929 244 D HN 0.437 nan 8.370 nan 0.000 0.492 245 L N -0.002 121.179 121.223 -0.070 0.000 2.616 245 L HA 0.140 4.479 4.340 -0.000 0.000 0.229 245 L C 2.190 179.038 176.870 -0.037 0.000 1.110 245 L CA -0.122 54.700 54.840 -0.029 0.000 0.884 245 L CB 0.411 42.489 42.059 0.031 0.000 1.115 245 L HN -0.008 nan 8.230 nan 0.000 0.481 246 L N 0.929 122.115 121.223 -0.061 0.000 2.042 246 L HA -0.148 4.192 4.340 -0.000 0.000 0.210 246 L C -0.263 176.551 176.870 -0.095 0.000 1.076 246 L CA 1.926 56.741 54.840 -0.041 0.000 0.749 246 L CB -1.039 40.996 42.059 -0.040 0.000 0.893 246 L HN 0.239 nan 8.230 nan 0.000 0.432 247 P HA -0.119 nan 4.420 nan 0.000 0.217 247 P C 1.902 179.154 177.300 -0.080 0.000 1.150 247 P CA 0.989 64.025 63.100 -0.105 0.000 0.832 247 P CB 0.117 31.753 31.700 -0.108 0.000 0.787 248 V N -0.762 119.108 119.914 -0.073 0.000 2.515 248 V HA -0.158 3.962 4.120 -0.000 0.000 0.250 248 V C 2.374 178.424 176.094 -0.073 0.000 1.058 248 V CA 1.495 63.757 62.300 -0.064 0.000 1.064 248 V CB -0.964 30.828 31.823 -0.053 0.000 0.675 248 V HN -0.019 nan 8.190 nan 0.000 0.461 249 V N -0.127 119.743 119.914 -0.072 0.000 2.323 249 V HA -0.292 3.828 4.120 -0.000 0.000 0.244 249 V C 2.401 178.424 176.094 -0.117 0.000 1.041 249 V CA 2.291 64.541 62.300 -0.083 0.000 1.025 249 V CB -0.611 31.174 31.823 -0.063 0.000 0.656 249 V HN 0.624 nan 8.190 nan 0.000 0.451 250 Q N -0.270 119.453 119.800 -0.128 0.000 2.170 250 Q HA -0.235 4.105 4.340 -0.000 0.000 0.203 250 Q C 2.203 178.080 176.000 -0.205 0.000 0.976 250 Q CA 1.973 57.664 55.803 -0.186 0.000 0.858 250 Q CB -0.155 28.477 28.738 -0.177 0.000 0.907 250 Q HN 0.606 nan 8.270 nan 0.000 0.433 251 L N 0.719 121.865 121.223 -0.129 0.000 2.044 251 L HA 0.119 4.459 4.340 -0.000 0.000 0.205 251 L C 1.116 177.925 176.870 -0.102 0.000 1.075 251 L CA 1.247 56.033 54.840 -0.090 0.000 0.747 251 L CB -0.698 41.333 42.059 -0.045 0.000 0.903 251 L HN 0.239 nan 8.230 nan 0.000 0.435 255 N N 0.788 119.507 118.700 0.032 0.000 2.338 255 N HA 0.171 4.911 4.740 -0.000 0.000 0.251 255 N C -0.821 174.742 175.510 0.088 0.000 1.199 255 N CA 0.279 53.403 53.050 0.122 0.000 0.879 255 N CB 1.461 40.030 38.487 0.137 0.000 1.159 255 N HN -0.046 nan 8.380 nan 0.000 0.514 256 T N 0.656 115.268 114.554 0.097 0.000 2.792 256 T HA 0.155 4.505 4.350 -0.000 0.000 0.280 256 T C -0.461 174.378 174.700 0.231 0.000 0.990 256 T CA -0.395 61.790 62.100 0.141 0.000 0.960 256 T CB 1.367 70.296 68.868 0.103 0.000 0.939 256 T HN 0.104 nan 8.240 nan 0.000 0.439 257 Y N 3.114 123.476 120.300 0.104 0.000 2.712 257 Y HA 0.285 4.835 4.550 -0.000 0.000 0.333 257 Y C 0.544 176.422 175.900 -0.037 0.000 1.225 257 Y CA 0.102 58.231 58.100 0.047 0.000 1.499 257 Y CB 0.487 38.953 38.460 0.009 0.000 1.288 257 Y HN 0.531 nan 8.280 nan 0.000 0.575 258 S N 8.267 123.526 115.700 -0.734 0.000 2.474 258 S HA 0.374 4.844 4.470 -0.000 0.000 0.321 258 S C -1.680 172.349 174.600 -0.952 0.000 1.080 258 S CA -1.757 55.867 58.200 -0.959 0.000 1.106 258 S CB 1.065 63.835 63.200 -0.717 0.000 0.984 258 S HN 0.665 nan 8.310 nan 0.000 0.464 259 P HA -0.084 nan 4.420 nan 0.000 0.218 259 P C 1.507 178.662 177.300 -0.241 0.000 1.149 259 P CA 0.778 63.775 63.100 -0.171 0.000 0.817 259 P CB 0.042 31.701 31.700 -0.068 0.000 0.785 260 V N -0.201 119.520 119.914 -0.323 0.000 2.307 260 V HA -0.184 3.936 4.120 -0.000 0.000 0.245 260 V C 2.566 178.544 176.094 -0.193 0.000 1.045 260 V CA 1.563 63.732 62.300 -0.218 0.000 1.024 260 V CB -0.998 30.698 31.823 -0.212 0.000 0.651 260 V HN 0.023 nan 8.190 nan 0.000 0.449 261 L N -0.949 120.109 121.223 -0.274 0.000 2.249 261 L HA 0.154 4.494 4.340 -0.000 0.000 0.207 261 L C 1.579 178.342 176.870 -0.178 0.000 1.090 261 L CA 1.250 55.992 54.840 -0.164 0.000 0.802 261 L CB -0.574 41.402 42.059 -0.138 0.000 0.947 261 L HN 0.332 nan 8.230 nan 0.000 0.453 262 K N -2.496 117.612 120.400 -0.486 0.000 3.548 262 K HA -0.224 4.096 4.320 -0.000 0.000 0.296 262 K C -0.523 175.505 176.600 -0.954 0.000 1.324 262 K CA 0.993 56.900 56.287 -0.633 0.000 0.976 262 K CB -1.973 30.280 32.500 -0.412 0.000 1.294 262 K HN 0.279 nan 8.250 nan 0.000 0.464 263 Y N -0.056 120.010 120.300 -0.390 0.000 2.705 263 Y HA 0.399 4.949 4.550 -0.000 0.000 0.332 263 Y C 0.901 176.699 175.900 -0.171 0.000 1.157 263 Y CA -0.438 57.575 58.100 -0.146 0.000 1.091 263 Y CB 0.939 39.383 38.460 -0.025 0.000 1.301 263 Y HN 0.021 nan 8.280 nan 0.000 0.488 264 T N -1.834 112.846 114.554 0.211 0.000 2.909 264 T HA 0.290 4.640 4.350 -0.000 0.000 0.286 264 T C -2.337 172.482 174.700 0.200 0.000 1.002 264 T CA -2.096 60.111 62.100 0.178 0.000 1.074 264 T CB 1.555 70.572 68.868 0.249 0.000 0.984 264 T HN 0.263 nan 8.240 nan 0.000 0.495 265 P HA -0.180 nan 4.420 nan 0.000 0.218 265 P C 1.345 178.880 177.300 0.392 0.000 1.146 265 P CA 1.028 64.245 63.100 0.194 0.000 0.813 265 P CB -0.133 31.607 31.700 0.066 0.000 0.778 266 H N 0.428 119.710 119.070 0.355 0.000 2.321 266 H HA -0.101 4.455 4.556 -0.000 0.000 0.300 266 H C 1.792 177.345 175.328 0.375 0.000 1.087 266 H CA 1.744 58.106 56.048 0.524 0.000 1.319 266 H CB -0.267 29.733 29.762 0.397 0.000 1.379 266 H HN 0.164 nan 8.280 nan 0.000 0.501 267 Q N 0.030 120.071 119.800 0.401 0.000 2.181 267 Q HA -0.112 4.228 4.340 -0.000 0.000 0.205 267 Q C 2.672 178.725 176.000 0.089 0.000 0.980 267 Q CA 1.292 57.243 55.803 0.247 0.000 0.862 267 Q CB 0.106 28.981 28.738 0.228 0.000 0.905 267 Q HN 0.467 nan 8.270 nan 0.000 0.429 268 L N -0.100 121.170 121.223 0.078 0.000 2.240 268 L HA -0.064 4.276 4.340 -0.000 0.000 0.211 268 L C 2.190 179.031 176.870 -0.048 0.000 1.106 268 L CA 0.390 55.221 54.840 -0.016 0.000 0.793 268 L CB -0.177 41.890 42.059 0.013 0.000 0.927 268 L HN 0.299 nan 8.230 nan 0.000 0.446 269 L N -1.133 120.042 121.223 -0.080 0.000 2.145 269 L HA -0.051 4.289 4.340 -0.000 0.000 0.201 269 L C 2.080 178.687 176.870 -0.439 0.000 1.075 269 L CA 1.463 56.105 54.840 -0.330 0.000 0.773 269 L CB 0.018 41.669 42.059 -0.679 0.000 0.936 269 L HN 0.154 nan 8.230 nan 0.000 0.451 270 F N 0.239 120.048 119.950 -0.236 0.000 2.754 270 F HA 0.351 4.878 4.527 -0.000 0.000 0.297 270 F C 1.010 176.764 175.800 -0.078 0.000 1.122 270 F CA 0.600 58.483 58.000 -0.194 0.000 1.400 270 F CB 0.397 39.191 39.000 -0.343 0.000 1.117 270 F HN 0.179 nan 8.300 nan 0.000 0.587 271 G N 0.369 109.213 108.800 0.074 0.000 3.014 271 G HA2 -0.104 3.856 3.960 -0.000 0.000 0.683 271 G HA3 -0.104 3.856 3.960 -0.000 0.000 0.683 271 G C 0.369 175.296 174.900 0.045 0.000 1.271 271 G CA -0.698 44.423 45.100 0.035 0.000 0.843 271 G HN 0.096 nan 8.290 nan 0.000 0.612 272 I N 0.529 121.082 120.570 -0.028 0.000 2.226 272 I HA -0.119 4.051 4.170 -0.000 0.000 0.245 272 I C 2.260 178.402 176.117 0.043 0.000 1.100 272 I CA 1.864 63.147 61.300 -0.029 0.000 1.374 272 I CB -0.007 37.888 38.000 -0.175 0.000 1.057 272 I HN 0.613 nan 8.210 nan 0.000 0.413 273 D N 0.345 120.762 120.400 0.028 0.000 2.347 273 D HA -0.002 4.638 4.640 -0.000 0.000 0.213 273 D C 0.952 177.276 176.300 0.039 0.000 0.985 273 D CA 0.234 54.256 54.000 0.038 0.000 0.879 273 D CB 0.203 41.019 40.800 0.026 0.000 0.919 273 D HN 0.064 nan 8.370 nan 0.000 0.526 274 S N 0.556 116.288 115.700 0.053 0.000 2.572 274 S HA 0.012 4.482 4.470 -0.000 0.000 0.267 274 S C 0.291 174.911 174.600 0.033 0.000 1.361 274 S CA -0.453 57.783 58.200 0.059 0.000 1.009 274 S CB 0.279 63.544 63.200 0.108 0.000 0.888 274 S HN 0.261 nan 8.310 nan 0.000 0.553 275 N N 2.450 121.150 118.700 0.001 0.000 2.458 275 N HA 0.017 4.757 4.740 -0.000 0.000 0.258 275 N C 0.215 175.637 175.510 -0.147 0.000 1.219 275 N CA 0.286 53.297 53.050 -0.065 0.000 0.902 275 N CB 0.393 38.840 38.487 -0.068 0.000 1.076 275 N HN 0.699 nan 8.380 nan 0.000 0.455 276 T N -0.208 114.176 114.554 -0.284 0.000 2.870 276 T HA 0.148 4.498 4.350 -0.000 0.000 0.300 276 T C -1.257 173.048 174.700 -0.659 0.000 0.989 276 T CA -1.309 60.398 62.100 -0.655 0.000 1.139 276 T CB 1.255 69.516 68.868 -1.012 0.000 0.920 276 T HN 0.316 nan 8.240 nan 0.000 0.537 277 P HA -0.065 nan 4.420 nan 0.000 0.214 277 P C 0.939 178.067 177.300 -0.287 0.000 1.163 277 P CA 0.928 63.796 63.100 -0.386 0.000 0.883 277 P CB -0.233 31.292 31.700 -0.292 0.000 0.788 278 F N -1.240 118.647 119.950 -0.105 0.000 2.456 278 F HA 0.507 5.034 4.527 -0.000 0.000 0.306 278 F C 1.618 177.390 175.800 -0.046 0.000 1.278 278 F CA -0.416 57.544 58.000 -0.067 0.000 1.264 278 F CB -0.695 38.264 39.000 -0.067 0.000 1.253 278 F HN -0.092 nan 8.300 nan 0.000 0.554 279 A N -0.384 122.572 122.820 0.228 0.000 2.211 279 A HA 0.177 4.497 4.320 -0.000 0.000 0.208 279 A C 0.392 178.105 177.584 0.216 0.000 1.250 279 A CA 0.076 52.196 52.037 0.138 0.000 0.935 279 A CB -0.323 18.718 19.000 0.068 0.000 0.982 279 A HN 0.661 nan 8.150 nan 0.000 0.490 280 N N 0.775 119.632 118.700 0.260 0.000 2.707 280 N HA 0.290 5.030 4.740 -0.000 0.000 0.235 280 N C 0.325 175.856 175.510 0.034 0.000 1.028 280 N CA -0.222 52.907 53.050 0.131 0.000 0.906 280 N CB 1.115 39.627 38.487 0.041 0.000 1.131 280 N HN 0.204 nan 8.380 nan 0.000 0.509 281 Q N 0.913 120.779 119.800 0.110 0.000 2.173 281 Q HA -0.160 4.180 4.340 -0.000 0.000 0.208 281 Q C 0.747 176.626 176.000 -0.202 0.000 0.989 281 Q CA 1.720 57.498 55.803 -0.043 0.000 0.872 281 Q CB 0.095 28.911 28.738 0.130 0.000 0.909 281 Q HN 0.540 nan 8.270 nan 0.000 0.420 282 D N -0.753 119.583 120.400 -0.107 0.000 2.178 282 D HA -0.092 4.548 4.640 -0.000 0.000 0.201 282 D C 1.627 177.844 176.300 -0.138 0.000 0.980 282 D CA 1.927 55.867 54.000 -0.100 0.000 0.842 282 D CB -0.072 40.695 40.800 -0.055 0.000 0.948 282 D HN 0.553 nan 8.370 nan 0.000 0.472 283 T N -2.990 111.463 114.554 -0.168 0.000 2.975 283 T HA 0.194 4.544 4.350 -0.000 0.000 0.261 283 T C 1.219 175.787 174.700 -0.220 0.000 0.984 283 T CA -0.247 61.761 62.100 -0.153 0.000 0.911 283 T CB 0.212 69.027 68.868 -0.089 0.000 1.127 283 T HN 0.128 nan 8.240 nan 0.000 0.514 284 L N 1.834 122.823 121.223 -0.390 0.000 3.839 284 L HA -0.240 4.099 4.340 -0.000 0.000 0.416 284 L C -0.277 176.505 176.870 -0.148 0.000 1.195 284 L CA 0.727 55.253 54.840 -0.522 0.000 0.946 284 L CB -2.375 39.359 42.059 -0.541 0.000 1.891 284 L HN 0.344 nan 8.230 nan 0.000 0.963 285 D N -2.324 118.035 120.400 -0.068 0.000 3.079 285 D HA -0.158 4.482 4.640 -0.000 0.000 0.214 285 D C 0.083 176.370 176.300 -0.022 0.000 1.145 285 D CA 0.925 54.923 54.000 -0.004 0.000 0.958 285 D CB -0.516 40.316 40.800 0.053 0.000 1.117 285 D HN 0.167 nan 8.370 nan 0.000 0.416 286 L N 0.945 122.137 121.223 -0.051 0.000 2.360 286 L HA 0.309 4.649 4.340 -0.000 0.000 0.276 286 L C 2.114 178.963 176.870 -0.034 0.000 1.121 286 L CA 0.855 55.668 54.840 -0.044 0.000 0.845 286 L CB 0.913 42.935 42.059 -0.061 0.000 1.143 286 L HN 0.154 nan 8.230 nan 0.000 0.452 287 T N 0.244 114.784 114.554 -0.023 0.000 3.071 287 T HA 0.193 4.543 4.350 -0.000 0.000 0.239 287 T C 0.936 175.626 174.700 -0.017 0.000 0.997 287 T CA -0.367 61.722 62.100 -0.018 0.000 1.134 287 T CB 0.015 68.877 68.868 -0.011 0.000 0.928 287 T HN 0.364 nan 8.240 nan 0.000 0.453 288 R N 1.838 122.329 120.500 -0.015 0.000 2.585 288 R HA 0.194 4.534 4.340 -0.000 0.000 0.275 288 R C 1.193 177.484 176.300 -0.016 0.000 1.018 288 R CA -0.126 55.966 56.100 -0.013 0.000 1.072 288 R CB 0.472 30.765 30.300 -0.011 0.000 0.953 288 R HN 0.226 nan 8.270 nan 0.000 0.419 289 E N 2.385 122.578 120.200 -0.013 0.000 2.107 289 E HA -0.193 4.157 4.350 -0.000 0.000 0.191 289 E C 1.509 178.100 176.600 -0.014 0.000 0.982 289 E CA 1.347 57.739 56.400 -0.014 0.000 0.809 289 E CB 0.097 29.790 29.700 -0.011 0.000 0.756 289 E HN 0.651 nan 8.360 nan 0.000 0.459 290 E N 0.198 120.393 120.200 -0.009 0.000 2.118 290 E HA -0.245 4.105 4.350 -0.000 0.000 0.195 290 E C 1.601 178.194 176.600 -0.012 0.000 0.992 290 E CA 1.423 57.819 56.400 -0.006 0.000 0.804 290 E CB 0.035 29.735 29.700 0.000 0.000 0.741 290 E HN 0.391 nan 8.360 nan 0.000 0.458 291 E N -0.167 120.023 120.200 -0.018 0.000 2.072 291 E HA -0.154 4.196 4.350 -0.000 0.000 0.190 291 E C 2.067 178.645 176.600 -0.037 0.000 0.982 291 E CA 0.447 56.831 56.400 -0.027 0.000 0.803 291 E CB 0.047 29.729 29.700 -0.031 0.000 0.755 291 E HN 0.202 nan 8.360 nan 0.000 0.453 292 L N 1.386 122.588 121.223 -0.035 0.000 2.046 292 L HA -0.157 4.183 4.340 -0.000 0.000 0.208 292 L C 2.536 179.383 176.870 -0.038 0.000 1.077 292 L CA 1.812 56.627 54.840 -0.041 0.000 0.747 292 L CB -1.246 40.791 42.059 -0.036 0.000 0.896 292 L HN 0.106 nan 8.230 nan 0.000 0.432 293 S N -0.913 114.770 115.700 -0.029 0.000 2.368 293 S HA -0.206 4.264 4.470 -0.000 0.000 0.225 293 S C 2.132 176.714 174.600 -0.030 0.000 1.030 293 S CA 1.033 59.217 58.200 -0.026 0.000 0.999 293 S CB -0.880 62.309 63.200 -0.019 0.000 0.844 293 S HN 0.357 nan 8.310 nan 0.000 0.459 294 L N 0.553 121.758 121.223 -0.030 0.000 1.990 294 L HA -0.143 4.197 4.340 -0.000 0.000 0.213 294 L C 2.671 179.513 176.870 -0.048 0.000 1.072 294 L CA 1.637 56.456 54.840 -0.036 0.000 0.755 294 L CB -0.578 41.461 42.059 -0.033 0.000 0.889 294 L HN 0.329 nan 8.230 nan 0.000 0.432 295 L N -0.677 120.513 121.223 -0.055 0.000 2.012 295 L HA -0.272 4.068 4.340 -0.000 0.000 0.210 295 L C 2.613 179.451 176.870 -0.054 0.000 1.073 295 L CA 1.791 56.592 54.840 -0.066 0.000 0.748 295 L CB -0.705 41.306 42.059 -0.080 0.000 0.891 295 L HN 0.269 nan 8.230 nan 0.000 0.431 296 Q N 0.060 119.833 119.800 -0.045 0.000 2.061 296 Q HA -0.237 4.103 4.340 -0.000 0.000 0.204 296 Q C 2.164 178.146 176.000 -0.030 0.000 0.984 296 Q CA 2.220 58.002 55.803 -0.035 0.000 0.846 296 Q CB -0.263 28.456 28.738 -0.032 0.000 0.902 296 Q HN 0.709 nan 8.270 nan 0.000 0.421 297 E N -0.055 120.125 120.200 -0.033 0.000 2.110 297 E HA -0.152 4.198 4.350 -0.000 0.000 0.193 297 E C 2.110 178.687 176.600 -0.038 0.000 0.988 297 E CA 0.757 57.138 56.400 -0.033 0.000 0.804 297 E CB -0.111 29.567 29.700 -0.036 0.000 0.745 297 E HN 0.337 nan 8.360 nan 0.000 0.458 298 I N 0.908 121.447 120.570 -0.051 0.000 2.193 298 I HA -0.221 3.949 4.170 -0.000 0.000 0.240 298 I C 2.480 178.565 176.117 -0.054 0.000 1.084 298 I CA 0.822 62.079 61.300 -0.073 0.000 1.365 298 I CB -0.126 37.821 38.000 -0.088 0.000 1.064 298 I HN -0.007 nan 8.210 nan 0.000 0.410 299 R N 0.152 120.640 120.500 -0.020 0.000 2.127 299 R HA -0.123 4.217 4.340 -0.000 0.000 0.238 299 R C 2.194 178.557 176.300 0.103 0.000 1.134 299 R CA 1.714 57.836 56.100 0.036 0.000 0.975 299 R CB -1.172 29.143 30.300 0.026 0.000 0.865 299 R HN 0.379 nan 8.270 nan 0.000 0.447 300 T N 0.836 115.427 114.554 0.061 0.000 2.701 300 T HA -0.058 4.292 4.350 -0.000 0.000 0.263 300 T C 1.965 176.765 174.700 0.166 0.000 1.040 300 T CA 1.768 63.916 62.100 0.080 0.000 1.147 300 T CB -0.054 68.816 68.868 0.004 0.000 0.865 300 T HN 0.253 nan 8.240 nan 0.000 0.426 301 S N 0.753 116.487 115.700 0.056 0.000 2.478 301 S HA 0.282 4.752 4.470 -0.000 0.000 0.222 301 S C 1.905 176.466 174.600 -0.065 0.000 1.008 301 S CA -0.077 58.134 58.200 0.019 0.000 0.928 301 S CB -0.167 63.015 63.200 -0.031 0.000 0.781 301 S HN 0.266 nan 8.310 nan 0.000 0.518 302 L N 0.086 121.209 121.223 -0.166 0.000 2.017 302 L HA -0.094 4.246 4.340 -0.000 0.000 0.208 302 L C 0.693 177.163 176.870 -0.666 0.000 1.073 302 L CA 1.682 56.241 54.840 -0.468 0.000 0.745 302 L CB -0.101 41.581 42.059 -0.628 0.000 0.894 302 L HN 0.403 nan 8.230 nan 0.000 0.432 303 Y N -2.555 117.619 120.300 -0.210 0.000 2.706 303 Y HA 0.241 4.791 4.550 -0.000 0.000 0.255 303 Y C 0.047 175.656 175.900 -0.485 0.000 1.163 303 Y CA -0.696 57.217 58.100 -0.312 0.000 1.174 303 Y CB 0.152 38.430 38.460 -0.305 0.000 1.200 303 Y HN 0.129 nan 8.280 nan 0.000 0.544 304 H N 0.580 119.687 119.070 0.062 0.000 2.386 304 H HA 0.301 4.856 4.556 -0.000 0.000 0.232 304 H C -2.207 173.124 175.328 0.005 0.000 1.416 304 H CA -1.549 54.522 56.048 0.038 0.000 1.285 304 H CB 0.216 29.994 29.762 0.027 0.000 1.625 304 H HN 0.271 nan 8.280 nan 0.000 0.521 305 P HA 0.000 nan 4.420 nan 0.000 0.216 305 P CA 0.000 63.116 63.100 0.027 0.000 0.800 305 P CB 0.000 31.701 31.700 0.002 0.000 0.726