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 3bq4_1_D DATA FIRST_RESID 131 DATA SEQUENCE INTLWTGINP PPNCQIVENT NTNDGKLTLV LVKNGGLVNG YVSLVGVSDT DATA SEQUENCE VNQMFTQKTA NIQLRLYFDS SGNLLTEESD LKIPLKNKSS TATSETVASS DATA SEQUENCE KAFMPSTTAY PFNTTTRDSE NYIHGICYYM TSYDRSLFPL NISIMLNSRM DATA SEQUENCE ISSNVAYAIQ FEWNLNASES PESNIATLTT SPFFFSYITE DD 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 131 I HA 0.000 nan 4.170 nan 0.000 0.288 131 I C 0.000 176.181 176.117 0.107 0.000 1.063 131 I CA 0.000 61.317 61.300 0.028 0.000 1.566 131 I CB 0.000 38.029 38.000 0.049 0.000 1.214 132 N N 1.138 119.857 118.700 0.031 0.000 2.567 132 N HA 0.123 4.862 4.740 -0.001 0.000 0.195 132 N C -0.363 175.242 175.510 0.159 0.000 1.242 132 N CA 0.600 53.673 53.050 0.040 0.000 0.884 132 N CB 0.211 38.672 38.487 -0.044 0.000 1.007 132 N HN 0.419 nan 8.380 nan 0.000 0.450 133 T N 0.776 115.408 114.554 0.129 0.000 2.886 133 T HA 0.462 4.811 4.350 -0.001 0.000 0.292 133 T C -1.290 173.210 174.700 -0.334 0.000 1.012 133 T CA -0.501 61.552 62.100 -0.079 0.000 0.982 133 T CB 2.416 71.060 68.868 -0.373 0.000 1.018 133 T HN -0.107 nan 8.240 nan 0.000 0.451 134 L N 4.989 125.899 121.223 -0.521 0.000 2.439 134 L HA 0.860 5.199 4.340 -0.001 0.000 0.270 134 L C -1.715 175.047 176.870 -0.179 0.000 0.972 134 L CA -0.187 54.257 54.840 -0.660 0.000 0.836 134 L CB 1.086 42.289 42.059 -1.427 0.000 1.255 134 L HN 0.830 nan 8.230 nan 0.000 0.404 135 W N 2.438 123.670 121.300 -0.114 0.000 3.305 135 W HA 0.681 5.340 4.660 -0.001 0.000 0.398 135 W C 0.170 176.698 176.519 0.015 0.000 1.077 135 W CA -0.074 57.259 57.345 -0.019 0.000 1.137 135 W CB -0.038 29.416 29.460 -0.010 0.000 1.501 135 W HN 0.484 nan 8.180 nan 0.000 0.612 136 T N -1.452 113.225 114.554 0.206 0.000 3.014 136 T HA 0.504 4.853 4.350 -0.001 0.000 0.250 136 T C 0.811 175.300 174.700 -0.352 0.000 1.060 136 T CA 0.715 62.799 62.100 -0.027 0.000 1.040 136 T CB -0.298 68.556 68.868 -0.023 0.000 0.971 136 T HN 1.967 nan 8.240 nan 0.000 0.497 137 G N 1.215 109.339 108.800 -1.127 0.000 2.640 137 G HA2 0.054 4.013 3.960 -0.001 0.000 0.686 137 G HA3 0.054 4.013 3.960 -0.001 0.000 0.686 137 G C -0.793 173.415 174.900 -1.153 0.000 1.229 137 G CA -0.901 43.351 45.100 -1.413 0.000 0.796 137 G HN 0.512 nan 8.290 nan 0.000 0.654 138 I N 1.967 121.855 120.570 -1.137 0.000 2.598 138 I HA 0.064 4.233 4.170 -0.001 0.000 0.284 138 I C 1.060 176.973 176.117 -0.340 0.000 1.140 138 I CA -0.071 60.865 61.300 -0.607 0.000 1.420 138 I CB 0.653 38.433 38.000 -0.368 0.000 1.387 138 I HN 0.783 nan 8.210 nan 0.000 0.553 139 N N 6.295 124.860 118.700 -0.226 0.000 2.527 139 N HA -0.120 4.619 4.740 -0.001 0.000 0.293 139 N C -2.477 172.946 175.510 -0.144 0.000 1.283 139 N CA 0.088 53.054 53.050 -0.140 0.000 0.702 139 N CB -0.080 38.347 38.487 -0.099 0.000 0.937 139 N HN 0.435 nan 8.380 nan 0.000 0.536 140 P HA 0.587 nan 4.420 nan 0.000 0.286 140 P C -2.850 174.406 177.300 -0.073 0.000 1.292 140 P CA -1.176 61.856 63.100 -0.112 0.000 0.842 140 P CB 1.301 32.929 31.700 -0.120 0.000 1.207 141 P HA 0.275 nan 4.420 nan 0.000 0.278 141 P C -2.425 174.853 177.300 -0.037 0.000 1.266 141 P CA -2.213 60.862 63.100 -0.040 0.000 0.807 141 P CB -0.904 30.777 31.700 -0.031 0.000 1.094 142 P HA -0.044 nan 4.420 nan 0.000 0.256 142 P C -0.151 177.135 177.300 -0.024 0.000 1.173 142 P CA 0.711 63.791 63.100 -0.032 0.000 0.768 142 P CB -0.522 31.160 31.700 -0.030 0.000 0.758 143 N N 1.526 120.212 118.700 -0.022 0.000 2.305 143 N HA 0.172 4.911 4.740 -0.001 0.000 0.248 143 N C -0.286 175.224 175.510 -0.001 0.000 1.290 143 N CA -0.586 52.459 53.050 -0.009 0.000 0.873 143 N CB -0.062 38.422 38.487 -0.006 0.000 1.261 143 N HN 0.195 nan 8.380 nan 0.000 0.504 144 C N 0.001 119.296 119.300 -0.008 0.000 2.711 144 C HA 0.504 4.963 4.460 -0.001 0.000 0.410 144 C C -0.121 174.871 174.990 0.003 0.000 1.553 144 C CA -0.223 58.796 59.018 0.002 0.000 1.759 144 C CB 1.604 29.336 27.740 -0.012 0.000 2.077 144 C HN 0.542 nan 8.230 nan 0.000 0.483 145 Q N 0.058 119.865 119.800 0.013 0.000 4.082 145 Q HA 0.376 4.716 4.340 -0.001 0.000 0.180 145 Q C -0.050 175.962 176.000 0.020 0.000 0.863 145 Q CA 0.036 55.847 55.803 0.013 0.000 0.772 145 Q CB 0.076 28.828 28.738 0.023 0.000 1.527 145 Q HN 0.680 nan 8.270 nan 0.000 0.441 146 I N 0.119 120.692 120.570 0.004 0.000 3.010 146 I HA -0.081 4.089 4.170 -0.001 0.000 0.271 146 I C 0.211 176.337 176.117 0.015 0.000 1.293 146 I CA 0.692 61.996 61.300 0.008 0.000 1.452 146 I CB 0.083 38.063 38.000 -0.033 0.000 1.082 146 I HN 0.191 nan 8.210 nan 0.000 0.484 147 V N 0.162 120.083 119.914 0.012 0.000 2.823 147 V HA 0.097 4.216 4.120 -0.001 0.000 0.312 147 V C 0.815 176.921 176.094 0.020 0.000 1.072 147 V CA -0.787 61.522 62.300 0.014 0.000 0.937 147 V CB 1.910 33.735 31.823 0.003 0.000 1.013 147 V HN 0.240 nan 8.190 nan 0.000 0.430 148 E N 1.445 121.659 120.200 0.023 0.000 2.485 148 E HA -0.066 4.284 4.350 -0.001 0.000 0.194 148 E C 0.731 177.341 176.600 0.017 0.000 1.098 148 E CA 1.223 57.638 56.400 0.024 0.000 0.878 148 E CB 0.026 29.741 29.700 0.025 0.000 0.939 148 E HN 0.747 nan 8.360 nan 0.000 0.503 149 N N -0.134 118.573 118.700 0.012 0.000 3.326 149 N HA -0.005 4.734 4.740 -0.001 0.000 0.234 149 N C -0.712 174.801 175.510 0.005 0.000 1.050 149 N CA 0.888 53.943 53.050 0.008 0.000 1.141 149 N CB 0.361 38.851 38.487 0.005 0.000 1.551 149 N HN 0.003 nan 8.380 nan 0.000 0.630 150 T N 2.076 116.631 114.554 0.002 0.000 2.155 150 T HA -0.159 4.191 4.350 -0.001 0.000 0.227 150 T C 0.682 175.382 174.700 0.001 0.000 1.026 150 T CA 1.030 63.130 62.100 -0.001 0.000 1.465 150 T CB -0.400 68.466 68.868 -0.003 0.000 1.016 150 T HN 0.613 nan 8.240 nan 0.000 0.405 151 N N 1.715 120.415 118.700 -0.001 0.000 2.467 151 N HA -0.041 4.698 4.740 -0.001 0.000 0.184 151 N C 0.706 176.215 175.510 -0.001 0.000 1.106 151 N CA 0.640 53.689 53.050 -0.000 0.000 0.892 151 N CB 0.153 38.640 38.487 -0.001 0.000 0.969 151 N HN 0.841 nan 8.380 nan 0.000 0.454 152 T N -2.762 111.790 114.554 -0.002 0.000 2.618 152 T HA 0.360 4.710 4.350 -0.001 0.000 0.293 152 T C -1.128 173.568 174.700 -0.005 0.000 1.093 152 T CA -0.921 61.177 62.100 -0.003 0.000 1.061 152 T CB 0.489 69.353 68.868 -0.006 0.000 1.498 152 T HN -0.114 nan 8.240 nan 0.000 0.494 153 N N 1.907 120.602 118.700 -0.008 0.000 2.458 153 N HA 0.388 5.128 4.740 -0.001 0.000 0.270 153 N C -0.078 175.419 175.510 -0.021 0.000 1.102 153 N CA -0.308 52.735 53.050 -0.011 0.000 0.967 153 N CB 1.013 39.494 38.487 -0.011 0.000 1.078 153 N HN 0.797 nan 8.380 nan 0.000 0.471 154 D N -0.629 119.754 120.400 -0.027 0.000 2.407 154 D HA 0.206 4.845 4.640 -0.001 0.000 0.208 154 D C 0.731 176.994 176.300 -0.060 0.000 1.083 154 D CA -0.307 53.668 54.000 -0.041 0.000 0.844 154 D CB 0.244 41.019 40.800 -0.041 0.000 0.967 154 D HN 0.447 nan 8.370 nan 0.000 0.506 155 G N -0.614 108.151 108.800 -0.059 0.000 3.086 155 G HA2 0.627 4.586 3.960 -0.001 0.000 0.282 155 G HA3 0.627 4.586 3.960 -0.001 0.000 0.282 155 G C -1.307 173.551 174.900 -0.070 0.000 1.343 155 G CA -1.102 43.948 45.100 -0.083 0.000 0.895 155 G HN -0.028 nan 8.290 nan 0.000 0.557 156 K N 0.362 120.710 120.400 -0.087 0.000 2.803 156 K HA 0.257 4.576 4.320 -0.001 0.000 0.229 156 K C -1.275 175.280 176.600 -0.075 0.000 1.084 156 K CA -0.535 55.710 56.287 -0.070 0.000 1.063 156 K CB 1.686 34.146 32.500 -0.067 0.000 1.254 156 K HN 0.268 nan 8.250 nan 0.000 0.551 157 L N 1.529 122.720 121.223 -0.054 0.000 2.426 157 L HA 0.260 4.599 4.340 -0.001 0.000 0.271 157 L C -0.433 176.426 176.870 -0.018 0.000 1.169 157 L CA 1.061 55.877 54.840 -0.040 0.000 0.836 157 L CB 1.137 43.194 42.059 -0.003 0.000 1.112 157 L HN 0.392 nan 8.230 nan 0.000 0.465 158 T N 6.447 121.007 114.554 0.011 0.000 2.934 158 T HA 0.480 4.830 4.350 -0.001 0.000 0.328 158 T C -1.123 173.669 174.700 0.152 0.000 1.068 158 T CA -0.213 61.924 62.100 0.062 0.000 1.018 158 T CB 0.516 69.447 68.868 0.106 0.000 1.009 158 T HN 0.430 nan 8.240 nan 0.000 0.471 159 L N 5.155 126.474 121.223 0.161 0.000 2.356 159 L HA 0.767 5.106 4.340 -0.001 0.000 0.277 159 L C -1.197 175.875 176.870 0.337 0.000 0.996 159 L CA -0.626 54.359 54.840 0.242 0.000 0.822 159 L CB 1.649 43.816 42.059 0.180 0.000 1.256 159 L HN 0.375 nan 8.230 nan 0.000 0.413 160 V N 6.449 126.600 119.914 0.394 0.000 2.349 160 V HA 0.432 4.551 4.120 -0.001 0.000 0.284 160 V C -0.504 175.719 176.094 0.214 0.000 1.014 160 V CA -0.617 61.890 62.300 0.344 0.000 0.826 160 V CB 1.395 33.398 31.823 0.301 0.000 1.009 160 V HN 0.488 nan 8.190 nan 0.000 0.431 161 L N 5.725 127.039 121.223 0.151 0.000 2.289 161 L HA 0.684 5.023 4.340 -0.001 0.000 0.285 161 L C -0.189 176.739 176.870 0.097 0.000 1.049 161 L CA -0.368 54.536 54.840 0.108 0.000 0.804 161 L CB 1.618 43.784 42.059 0.178 0.000 1.195 161 L HN 0.318 nan 8.230 nan 0.000 0.428 162 V N 3.288 123.239 119.914 0.061 0.000 2.638 162 V HA 0.364 4.483 4.120 -0.001 0.000 0.306 162 V C 0.233 176.332 176.094 0.009 0.000 1.052 162 V CA -1.128 61.211 62.300 0.065 0.000 0.885 162 V CB 2.520 34.320 31.823 -0.037 0.000 0.999 162 V HN 0.578 nan 8.190 nan 0.000 0.424 163 K N 3.502 123.895 120.400 -0.011 0.000 2.383 163 K HA 0.216 4.535 4.320 -0.001 0.000 0.286 163 K C -0.116 176.399 176.600 -0.141 0.000 1.051 163 K CA 0.249 56.425 56.287 -0.184 0.000 0.974 163 K CB 0.297 32.592 32.500 -0.342 0.000 0.968 163 K HN 0.595 nan 8.250 nan 0.000 0.475 164 N N 2.840 121.454 118.700 -0.144 0.000 2.644 164 N HA 0.133 4.872 4.740 -0.001 0.000 0.313 164 N C 0.491 175.937 175.510 -0.107 0.000 1.863 164 N CA 0.602 53.582 53.050 -0.117 0.000 0.918 164 N CB 0.447 38.865 38.487 -0.116 0.000 1.320 164 N HN 0.865 nan 8.380 nan 0.000 0.490 165 G N 0.949 109.681 108.800 -0.113 0.000 2.675 165 G HA2 -0.412 3.547 3.960 -0.001 0.000 0.312 165 G HA3 -0.412 3.547 3.960 -0.001 0.000 0.312 165 G C 1.139 175.984 174.900 -0.092 0.000 1.186 165 G CA 0.424 45.467 45.100 -0.096 0.000 0.965 165 G HN 0.486 nan 8.290 nan 0.000 0.548 166 G N 0.634 109.392 108.800 -0.070 0.000 2.421 166 G HA2 0.294 4.254 3.960 -0.001 0.000 0.216 166 G HA3 0.294 4.254 3.960 -0.001 0.000 0.216 166 G C 1.004 175.874 174.900 -0.050 0.000 1.171 166 G CA 1.513 46.581 45.100 -0.054 0.000 0.775 166 G HN 0.968 nan 8.290 nan 0.000 0.543 167 L N -0.760 120.423 121.223 -0.067 0.000 2.376 167 L HA 0.660 4.999 4.340 -0.001 0.000 0.267 167 L C -0.395 176.372 176.870 -0.172 0.000 1.035 167 L CA -1.125 53.663 54.840 -0.087 0.000 0.800 167 L CB 1.973 43.983 42.059 -0.081 0.000 1.290 167 L HN -0.188 nan 8.230 nan 0.000 0.462 168 V N 0.248 119.971 119.914 -0.319 0.000 2.581 168 V HA 0.358 4.477 4.120 -0.001 0.000 0.303 168 V C -0.567 175.234 176.094 -0.488 0.000 1.041 168 V CA -0.657 61.385 62.300 -0.429 0.000 0.907 168 V CB 1.743 33.130 31.823 -0.727 0.000 0.994 168 V HN 0.612 nan 8.190 nan 0.000 0.442 169 N N 2.994 121.487 118.700 -0.346 0.000 2.439 169 N HA 0.503 5.242 4.740 -0.001 0.000 0.249 169 N C 0.161 175.390 175.510 -0.468 0.000 1.003 169 N CA 0.059 52.891 53.050 -0.362 0.000 0.942 169 N CB 1.759 40.120 38.487 -0.210 0.000 1.115 169 N HN 0.891 nan 8.380 nan 0.000 0.505 170 G N 0.896 109.124 108.800 -0.954 0.000 2.425 170 G HA2 0.450 4.409 3.960 -0.001 0.000 0.302 170 G HA3 0.450 4.409 3.960 -0.001 0.000 0.302 170 G C -1.458 173.173 174.900 -0.448 0.000 1.159 170 G CA -0.195 44.046 45.100 -1.433 0.000 0.865 170 G HN 0.502 nan 8.290 nan 0.000 0.515 171 Y N 1.263 121.545 120.300 -0.031 0.000 2.298 171 Y HA 0.484 5.033 4.550 -0.001 0.000 0.322 171 Y C -1.299 174.802 175.900 0.335 0.000 1.138 171 Y CA -0.761 57.489 58.100 0.250 0.000 1.127 171 Y CB 1.553 40.139 38.460 0.210 0.000 1.178 171 Y HN 0.481 nan 8.280 nan 0.000 0.428 172 V N 5.120 125.056 119.914 0.037 0.000 2.656 172 V HA 0.807 4.926 4.120 -0.001 0.000 0.307 172 V C -1.005 175.070 176.094 -0.032 0.000 1.051 172 V CA -0.404 61.928 62.300 0.054 0.000 0.893 172 V CB 2.017 33.881 31.823 0.069 0.000 0.999 172 V HN 0.793 nan 8.190 nan 0.000 0.426 173 S N 4.606 120.319 115.700 0.023 0.000 2.562 173 S HA 0.680 5.149 4.470 -0.001 0.000 0.274 173 S C -1.415 173.128 174.600 -0.095 0.000 1.160 173 S CA -0.632 57.559 58.200 -0.015 0.000 0.933 173 S CB 1.399 64.593 63.200 -0.010 0.000 1.100 173 S HN 0.723 nan 8.310 nan 0.000 0.468 174 L N 2.989 124.041 121.223 -0.285 0.000 2.334 174 L HA 0.868 5.207 4.340 -0.001 0.000 0.273 174 L C -1.422 175.288 176.870 -0.266 0.000 1.013 174 L CA -1.016 53.604 54.840 -0.367 0.000 0.816 174 L CB 1.833 43.448 42.059 -0.740 0.000 1.278 174 L HN 0.747 nan 8.230 nan 0.000 0.431 175 V N 3.136 122.929 119.914 -0.202 0.000 2.439 175 V HA 0.329 4.448 4.120 -0.001 0.000 0.277 175 V C 0.530 176.531 176.094 -0.156 0.000 1.008 175 V CA -0.710 61.501 62.300 -0.147 0.000 0.846 175 V CB 1.113 32.885 31.823 -0.084 0.000 1.031 175 V HN 0.893 nan 8.190 nan 0.000 0.441 176 G N 2.482 111.162 108.800 -0.199 0.000 2.254 176 G HA2 0.326 4.285 3.960 -0.001 0.000 0.253 176 G HA3 0.326 4.285 3.960 -0.001 0.000 0.253 176 G C 0.734 175.562 174.900 -0.121 0.000 1.246 176 G CA 0.069 45.058 45.100 -0.185 0.000 0.946 176 G HN 0.540 nan 8.290 nan 0.000 0.474 177 V N 2.357 122.213 119.914 -0.097 0.000 2.949 177 V HA 0.045 4.164 4.120 -0.001 0.000 0.245 177 V C 1.809 177.868 176.094 -0.058 0.000 1.086 177 V CA 1.433 63.693 62.300 -0.067 0.000 1.097 177 V CB 0.218 32.008 31.823 -0.055 0.000 0.762 177 V HN 0.740 nan 8.190 nan 0.000 0.470 178 S N 1.244 116.907 115.700 -0.063 0.000 2.489 178 S HA 0.042 4.511 4.470 -0.001 0.000 0.277 178 S C 1.289 175.856 174.600 -0.056 0.000 1.230 178 S CA -0.199 57.970 58.200 -0.051 0.000 1.053 178 S CB 0.815 63.988 63.200 -0.045 0.000 0.955 178 S HN 0.609 nan 8.310 nan 0.000 0.488 179 D N 4.168 124.544 120.400 -0.041 0.000 2.239 179 D HA -0.188 4.451 4.640 -0.001 0.000 0.202 179 D C 1.274 177.551 176.300 -0.039 0.000 0.993 179 D CA 1.878 55.857 54.000 -0.035 0.000 0.874 179 D CB -1.071 39.716 40.800 -0.021 0.000 0.922 179 D HN 0.632 nan 8.370 nan 0.000 0.464 180 T N 0.372 114.903 114.554 -0.038 0.000 2.821 180 T HA -0.053 4.296 4.350 -0.001 0.000 0.267 180 T C 2.248 176.914 174.700 -0.056 0.000 1.046 180 T CA 1.050 63.129 62.100 -0.036 0.000 1.139 180 T CB -0.256 68.595 68.868 -0.028 0.000 0.871 180 T HN 0.091 nan 8.240 nan 0.000 0.454 181 V N 2.036 121.902 119.914 -0.081 0.000 2.788 181 V HA 0.014 4.133 4.120 -0.001 0.000 0.251 181 V C 1.949 177.930 176.094 -0.187 0.000 1.068 181 V CA 1.022 63.244 62.300 -0.129 0.000 1.090 181 V CB -0.560 31.178 31.823 -0.142 0.000 0.710 181 V HN 0.368 nan 8.190 nan 0.000 0.467 182 N N 0.010 118.626 118.700 -0.141 0.000 2.521 182 N HA -0.091 4.648 4.740 -0.001 0.000 0.188 182 N C 1.634 177.093 175.510 -0.086 0.000 1.146 182 N CA 0.594 53.561 53.050 -0.137 0.000 0.893 182 N CB 0.037 38.478 38.487 -0.077 0.000 0.975 182 N HN 0.638 nan 8.380 nan 0.000 0.451 183 Q N -0.587 119.175 119.800 -0.063 0.000 2.402 183 Q HA 0.213 4.553 4.340 -0.001 0.000 0.231 183 Q C 1.623 177.631 176.000 0.015 0.000 0.888 183 Q CA -0.072 55.726 55.803 -0.008 0.000 0.938 183 Q CB 0.241 28.979 28.738 -0.001 0.000 1.086 183 Q HN 0.176 nan 8.270 nan 0.000 0.543 184 M N 0.121 119.709 119.600 -0.019 0.000 2.124 184 M HA -0.248 4.231 4.480 -0.001 0.000 0.253 184 M C 1.400 177.808 176.300 0.180 0.000 1.077 184 M CA 1.741 57.064 55.300 0.039 0.000 1.085 184 M CB -0.375 32.219 32.600 -0.010 0.000 1.320 184 M HN 0.255 nan 8.290 nan 0.000 0.404 185 F N 0.188 120.073 119.950 -0.107 0.000 2.234 185 F HA -0.155 4.371 4.527 -0.001 0.000 0.299 185 F C 2.784 178.561 175.800 -0.040 0.000 1.087 185 F CA 1.456 59.383 58.000 -0.121 0.000 1.340 185 F CB -1.702 37.142 39.000 -0.260 0.000 1.031 185 F HN 0.185 nan 8.300 nan 0.000 0.500 186 T N -0.221 114.440 114.554 0.178 0.000 2.795 186 T HA -0.258 4.091 4.350 -0.001 0.000 0.266 186 T C 1.471 176.215 174.700 0.073 0.000 1.056 186 T CA 1.561 63.733 62.100 0.120 0.000 1.141 186 T CB -0.017 68.899 68.868 0.081 0.000 0.840 186 T HN 0.397 nan 8.240 nan 0.000 0.493 187 Q N -0.130 119.700 119.800 0.050 0.000 2.969 187 Q HA 0.217 4.556 4.340 -0.001 0.000 0.324 187 Q C 1.930 177.905 176.000 -0.041 0.000 1.146 187 Q CA 0.222 56.029 55.803 0.007 0.000 0.399 187 Q CB 0.135 28.875 28.738 0.004 0.000 5.481 187 Q HN 0.414 nan 8.270 nan 0.000 0.323 188 K N -1.384 118.973 120.400 -0.071 0.000 2.588 188 K HA 0.313 4.632 4.320 -0.001 0.000 0.216 188 K C -0.465 176.046 176.600 -0.148 0.000 1.382 188 K CA 0.089 56.297 56.287 -0.131 0.000 1.008 188 K CB 1.520 33.957 32.500 -0.106 0.000 1.138 188 K HN 0.175 nan 8.250 nan 0.000 0.619 189 T N 0.753 115.246 114.554 -0.102 0.000 3.012 189 T HA 0.650 4.999 4.350 -0.001 0.000 0.330 189 T C -1.829 172.852 174.700 -0.031 0.000 1.321 189 T CA -0.427 61.621 62.100 -0.086 0.000 1.067 189 T CB 1.973 70.802 68.868 -0.065 0.000 1.235 189 T HN 0.367 nan 8.240 nan 0.000 0.479 190 A N 2.626 125.442 122.820 -0.007 0.000 2.588 190 A HA 0.927 5.247 4.320 -0.001 0.000 0.290 190 A C -1.576 176.055 177.584 0.079 0.000 1.136 190 A CA -0.849 51.228 52.037 0.067 0.000 0.681 190 A CB 1.873 20.984 19.000 0.184 0.000 1.282 190 A HN 0.706 nan 8.150 nan 0.000 0.421 191 N N -0.596 118.162 118.700 0.097 0.000 2.578 191 N HA 0.560 5.299 4.740 -0.001 0.000 0.282 191 N C -1.418 174.162 175.510 0.116 0.000 1.119 191 N CA -0.312 52.800 53.050 0.103 0.000 0.948 191 N CB 1.139 39.663 38.487 0.061 0.000 1.546 191 N HN 0.867 nan 8.380 nan 0.000 0.525 192 I N 0.222 120.898 120.570 0.176 0.000 2.545 192 I HA 0.628 4.798 4.170 -0.001 0.000 0.292 192 I C -1.132 175.151 176.117 0.277 0.000 1.040 192 I CA -0.799 60.607 61.300 0.177 0.000 1.068 192 I CB 2.078 40.150 38.000 0.120 0.000 1.251 192 I HN 0.467 nan 8.210 nan 0.000 0.424 193 Q N 6.219 126.147 119.800 0.214 0.000 2.345 193 Q HA 0.750 5.089 4.340 -0.001 0.000 0.275 193 Q C -2.072 174.043 176.000 0.191 0.000 1.063 193 Q CA -1.037 54.889 55.803 0.205 0.000 0.819 193 Q CB 2.994 31.794 28.738 0.103 0.000 1.356 193 Q HN 0.771 nan 8.270 nan 0.000 0.418 194 L N 2.126 123.485 121.223 0.226 0.000 2.381 194 L HA 0.621 4.961 4.340 -0.001 0.000 0.274 194 L C -0.535 176.396 176.870 0.103 0.000 0.988 194 L CA -0.852 54.102 54.840 0.190 0.000 0.824 194 L CB 2.030 44.253 42.059 0.274 0.000 1.263 194 L HN 0.570 nan 8.230 nan 0.000 0.410 195 R N 3.300 123.811 120.500 0.018 0.000 2.229 195 R HA 0.608 4.947 4.340 -0.001 0.000 0.332 195 R C -1.213 174.916 176.300 -0.286 0.000 0.989 195 R CA -0.832 55.170 56.100 -0.163 0.000 0.842 195 R CB 1.420 31.664 30.300 -0.092 0.000 1.119 195 R HN 0.295 nan 8.270 nan 0.000 0.456 196 L N 3.979 124.964 121.223 -0.396 0.000 2.317 196 L HA 0.440 4.780 4.340 -0.001 0.000 0.281 196 L C -0.890 175.585 176.870 -0.658 0.000 1.024 196 L CA -0.479 54.138 54.840 -0.372 0.000 0.810 196 L CB 0.935 42.949 42.059 -0.076 0.000 1.240 196 L HN 0.475 nan 8.230 nan 0.000 0.427 197 Y N 2.638 122.794 120.300 -0.241 0.000 2.406 197 Y HA 0.637 5.186 4.550 -0.001 0.000 0.340 197 Y C -0.527 175.162 175.900 -0.352 0.000 0.975 197 Y CA -0.580 57.440 58.100 -0.134 0.000 1.056 197 Y CB 1.704 40.140 38.460 -0.040 0.000 1.210 197 Y HN 0.329 nan 8.280 nan 0.000 0.448 198 F N 0.859 120.994 119.950 0.307 0.000 2.613 198 F HA 0.458 4.984 4.527 -0.001 0.000 0.342 198 F C 0.001 175.924 175.800 0.206 0.000 1.066 198 F CA -0.952 57.203 58.000 0.259 0.000 1.002 198 F CB 1.180 40.367 39.000 0.313 0.000 1.319 198 F HN 0.511 nan 8.300 nan 0.000 0.495 199 D N -1.481 119.145 120.400 0.377 0.000 2.567 199 D HA 0.244 4.883 4.640 -0.001 0.000 0.275 199 D C 0.808 177.229 176.300 0.202 0.000 1.195 199 D CA -0.372 53.748 54.000 0.199 0.000 1.087 199 D CB -0.055 40.834 40.800 0.148 0.000 1.165 199 D HN 0.358 nan 8.370 nan 0.000 0.609 200 S N -1.186 114.574 115.700 0.099 0.000 2.469 200 S HA -0.151 4.318 4.470 -0.001 0.000 0.238 200 S C 1.461 176.222 174.600 0.268 0.000 0.998 200 S CA 0.873 59.139 58.200 0.109 0.000 0.957 200 S CB -0.813 62.415 63.200 0.047 0.000 0.764 200 S HN 0.571 nan 8.310 nan 0.000 0.514 201 S N 0.025 115.871 115.700 0.245 0.000 2.568 201 S HA 0.537 5.007 4.470 -0.001 0.000 0.232 201 S C 1.210 175.959 174.600 0.248 0.000 0.975 201 S CA 0.077 58.409 58.200 0.220 0.000 0.949 201 S CB -0.199 63.095 63.200 0.156 0.000 0.829 201 S HN 1.183 nan 8.310 nan 0.000 0.479 202 G N 1.465 110.474 108.800 0.349 0.000 2.221 202 G HA2 -0.269 3.690 3.960 -0.001 0.000 0.265 202 G HA3 -0.269 3.690 3.960 -0.001 0.000 0.265 202 G C -0.375 174.749 174.900 0.374 0.000 1.041 202 G CA -0.013 45.252 45.100 0.276 0.000 0.807 202 G HN 0.658 nan 8.290 nan 0.000 0.502 203 N N -0.524 118.447 118.700 0.453 0.000 2.421 203 N HA 0.526 5.265 4.740 -0.001 0.000 0.285 203 N C 0.193 175.977 175.510 0.456 0.000 1.027 203 N CA -0.938 52.358 53.050 0.410 0.000 0.918 203 N CB 1.543 40.171 38.487 0.236 0.000 1.152 203 N HN 0.233 nan 8.380 nan 0.000 0.485 204 L N 2.841 124.270 121.223 0.343 0.000 2.525 204 L HA 0.037 4.377 4.340 -0.001 0.000 0.278 204 L C -0.951 175.897 176.870 -0.036 0.000 1.218 204 L CA 0.382 55.163 54.840 -0.099 0.000 0.878 204 L CB 0.217 42.238 42.059 -0.064 0.000 1.127 204 L HN 0.455 nan 8.230 nan 0.000 0.492 205 L N 5.519 126.686 121.223 -0.093 0.000 2.314 205 L HA 0.225 4.565 4.340 -0.001 0.000 0.275 205 L C 1.542 178.410 176.870 -0.003 0.000 1.068 205 L CA 0.469 55.307 54.840 -0.004 0.000 0.894 205 L CB 0.500 42.575 42.059 0.027 0.000 1.275 205 L HN 0.903 nan 8.230 nan 0.000 0.432 206 T N -1.261 113.295 114.554 0.003 0.000 2.685 206 T HA -0.289 4.060 4.350 -0.001 0.000 0.268 206 T C 1.605 176.317 174.700 0.020 0.000 1.034 206 T CA 1.782 63.888 62.100 0.011 0.000 1.149 206 T CB 0.010 68.888 68.868 0.017 0.000 0.860 206 T HN 0.450 nan 8.240 nan 0.000 0.449 207 E N 1.403 121.612 120.200 0.016 0.000 2.077 207 E HA -0.125 4.224 4.350 -0.001 0.000 0.193 207 E C 2.167 178.777 176.600 0.017 0.000 0.989 207 E CA 1.623 58.030 56.400 0.011 0.000 0.800 207 E CB -0.344 29.355 29.700 -0.001 0.000 0.746 207 E HN 0.704 nan 8.360 nan 0.000 0.452 208 E N -0.001 120.212 120.200 0.021 0.000 2.033 208 E HA 0.089 4.438 4.350 -0.001 0.000 0.189 208 E C 0.319 177.045 176.600 0.210 0.000 0.979 208 E CA 0.886 57.302 56.400 0.028 0.000 0.802 208 E CB -0.019 29.619 29.700 -0.104 0.000 0.763 208 E HN 0.065 nan 8.360 nan 0.000 0.449 209 S N 1.743 117.604 115.700 0.268 0.000 2.576 209 S HA 0.028 4.497 4.470 -0.001 0.000 0.276 209 S C 0.404 175.059 174.600 0.091 0.000 1.339 209 S CA -0.503 57.818 58.200 0.201 0.000 1.039 209 S CB 0.811 64.019 63.200 0.013 0.000 0.902 209 S HN 0.123 nan 8.310 nan 0.000 0.516 210 D N 0.249 120.693 120.400 0.074 0.000 2.178 210 D HA -0.068 4.571 4.640 -0.001 0.000 0.201 210 D C 0.590 176.920 176.300 0.049 0.000 0.980 210 D CA 0.726 54.765 54.000 0.065 0.000 0.842 210 D CB -0.124 40.722 40.800 0.077 0.000 0.948 210 D HN 0.275 nan 8.370 nan 0.000 0.472 211 L N 1.510 122.757 121.223 0.041 0.000 2.367 211 L HA 0.036 4.376 4.340 -0.001 0.000 0.275 211 L C 0.830 177.713 176.870 0.022 0.000 1.129 211 L CA 0.302 55.163 54.840 0.036 0.000 0.839 211 L CB 0.735 42.821 42.059 0.045 0.000 1.133 211 L HN -0.328 nan 8.230 nan 0.000 0.453 212 K N 6.145 126.558 120.400 0.022 0.000 2.373 212 K HA 0.387 4.706 4.320 -0.001 0.000 0.202 212 K C -0.492 176.120 176.600 0.020 0.000 1.025 212 K CA 0.240 56.538 56.287 0.019 0.000 1.115 212 K CB 0.310 32.820 32.500 0.016 0.000 0.858 212 K HN 0.515 nan 8.250 nan 0.000 0.525 213 I N 2.603 123.188 120.570 0.025 0.000 2.447 213 I HA 0.227 4.397 4.170 -0.001 0.000 0.287 213 I C -2.444 173.703 176.117 0.050 0.000 1.023 213 I CA -2.352 58.967 61.300 0.031 0.000 1.083 213 I CB 2.322 40.336 38.000 0.022 0.000 1.245 213 I HN -0.226 nan 8.210 nan 0.000 0.434 214 P HA 0.029 nan 4.420 nan 0.000 0.267 214 P C -0.722 176.646 177.300 0.113 0.000 1.195 214 P CA 0.168 63.319 63.100 0.086 0.000 0.773 214 P CB 0.482 32.231 31.700 0.082 0.000 0.837 215 L N 1.913 123.229 121.223 0.154 0.000 2.399 215 L HA 0.499 4.838 4.340 -0.001 0.000 0.265 215 L C 0.799 177.755 176.870 0.142 0.000 1.089 215 L CA -0.497 54.448 54.840 0.174 0.000 0.802 215 L CB 0.714 42.897 42.059 0.206 0.000 1.180 215 L HN 0.422 nan 8.230 nan 0.000 0.454 216 K N 0.410 120.914 120.400 0.173 0.000 2.477 216 K HA 0.375 4.694 4.320 -0.001 0.000 0.255 216 K C -1.359 175.257 176.600 0.026 0.000 0.952 216 K CA -0.840 55.520 56.287 0.122 0.000 0.826 216 K CB 1.751 34.358 32.500 0.178 0.000 1.331 216 K HN 0.652 nan 8.250 nan 0.000 0.437 217 N N 1.412 120.072 118.700 -0.067 0.000 2.485 217 N HA 0.080 4.819 4.740 -0.001 0.000 0.243 217 N C -0.704 174.688 175.510 -0.198 0.000 0.987 217 N CA -1.004 51.922 53.050 -0.207 0.000 0.940 217 N CB 1.424 39.830 38.487 -0.134 0.000 1.122 217 N HN 0.566 nan 8.380 nan 0.000 0.509 218 K N 2.352 122.501 120.400 -0.419 0.000 2.281 218 K HA -0.126 4.193 4.320 -0.001 0.000 0.255 218 K C -0.551 175.948 176.600 -0.168 0.000 1.300 218 K CA 0.452 56.540 56.287 -0.331 0.000 1.289 218 K CB -0.046 31.985 32.500 -0.782 0.000 0.778 218 K HN 0.600 nan 8.250 nan 0.000 0.500 219 S N 1.973 117.639 115.700 -0.055 0.000 2.855 219 S HA 0.083 4.552 4.470 -0.001 0.000 0.249 219 S C 0.087 174.690 174.600 0.005 0.000 1.033 219 S CA -0.035 58.148 58.200 -0.027 0.000 1.038 219 S CB 0.681 63.875 63.200 -0.011 0.000 0.960 219 S HN 0.753 nan 8.310 nan 0.000 0.548 220 S N -0.083 115.632 115.700 0.026 0.000 6.612 220 S HA 0.115 4.584 4.470 -0.001 0.000 0.085 220 S C 0.246 174.909 174.600 0.105 0.000 1.265 220 S CA 0.775 59.008 58.200 0.054 0.000 1.330 220 S CB -0.010 63.224 63.200 0.057 0.000 1.817 220 S HN 0.208 nan 8.310 nan 0.000 0.551 221 T N 0.384 115.039 114.554 0.167 0.000 5.063 221 T HA 0.318 4.667 4.350 -0.001 0.000 0.304 221 T C -0.453 174.392 174.700 0.242 0.000 1.004 221 T CA 0.359 62.635 62.100 0.294 0.000 0.503 221 T CB -0.535 68.447 68.868 0.190 0.000 0.746 221 T HN 0.928 nan 8.240 nan 0.000 0.503 222 A N 1.142 124.058 122.820 0.160 0.000 2.320 222 A HA 0.767 5.086 4.320 -0.001 0.000 0.334 222 A C 0.366 178.026 177.584 0.126 0.000 1.147 222 A CA -0.239 51.872 52.037 0.124 0.000 0.820 222 A CB 0.963 20.008 19.000 0.076 0.000 1.218 222 A HN 0.160 nan 8.150 nan 0.000 0.482 223 T N 0.954 115.578 114.554 0.117 0.000 2.866 223 T HA 0.217 4.567 4.350 -0.001 0.000 0.293 223 T C 0.532 175.271 174.700 0.064 0.000 1.005 223 T CA 0.852 63.011 62.100 0.099 0.000 1.162 223 T CB -0.368 68.552 68.868 0.087 0.000 0.968 223 T HN 0.879 nan 8.240 nan 0.000 0.530 224 S N 3.218 118.947 115.700 0.048 0.000 2.585 224 S HA 0.433 4.903 4.470 -0.001 0.000 0.277 224 S C -0.000 174.623 174.600 0.039 0.000 1.241 224 S CA -0.813 57.407 58.200 0.034 0.000 1.041 224 S CB 1.226 64.435 63.200 0.015 0.000 0.987 224 S HN 0.870 nan 8.310 nan 0.000 0.512 225 E N 1.185 121.406 120.200 0.036 0.000 3.466 225 E HA 0.511 4.861 4.350 -0.001 0.000 0.265 225 E C -0.714 175.910 176.600 0.039 0.000 1.291 225 E CA 0.254 56.678 56.400 0.039 0.000 1.226 225 E CB 0.412 30.133 29.700 0.034 0.000 1.404 225 E HN 0.703 nan 8.360 nan 0.000 0.697 226 T N -0.415 114.162 114.554 0.038 0.000 2.702 226 T HA -0.080 4.269 4.350 -0.001 0.000 0.487 226 T C -0.523 174.206 174.700 0.048 0.000 0.797 226 T CA 0.425 62.548 62.100 0.038 0.000 2.578 226 T CB -1.418 67.469 68.868 0.031 0.000 1.695 226 T HN 0.287 nan 8.240 nan 0.000 0.564 227 V N 1.890 121.836 119.914 0.053 0.000 2.220 227 V HA 0.273 4.393 4.120 -0.001 0.000 0.236 227 V C 1.642 177.773 176.094 0.062 0.000 1.314 227 V CA 0.837 63.176 62.300 0.066 0.000 1.349 227 V CB -0.290 31.574 31.823 0.069 0.000 1.428 227 V HN 1.033 nan 8.190 nan 0.000 0.495 228 A N 3.032 125.889 122.820 0.061 0.000 2.291 228 A HA 0.430 4.749 4.320 -0.001 0.000 0.220 228 A C 0.825 178.442 177.584 0.055 0.000 1.262 228 A CA 0.700 52.767 52.037 0.049 0.000 0.867 228 A CB -0.248 18.776 19.000 0.039 0.000 0.888 228 A HN 1.246 nan 8.150 nan 0.000 0.487 229 S N -1.969 113.776 115.700 0.077 0.000 2.815 229 S HA -0.121 4.348 4.470 -0.001 0.000 0.857 229 S C 0.391 175.063 174.600 0.120 0.000 0.862 229 S CA 0.294 58.546 58.200 0.087 0.000 1.494 229 S CB -1.193 62.040 63.200 0.055 0.000 1.073 229 S HN 0.775 nan 8.310 nan 0.000 0.247 230 S N 4.992 120.791 115.700 0.165 0.000 2.557 230 S HA 0.146 4.615 4.470 -0.001 0.000 0.223 230 S C 1.552 176.281 174.600 0.215 0.000 0.969 230 S CA -0.174 58.200 58.200 0.291 0.000 0.927 230 S CB 0.238 63.587 63.200 0.248 0.000 0.806 230 S HN 0.711 nan 8.310 nan 0.000 0.489 231 K N 2.029 122.471 120.400 0.070 0.000 2.281 231 K HA -0.026 4.293 4.320 -0.001 0.000 0.203 231 K C 2.159 178.671 176.600 -0.146 0.000 1.046 231 K CA 1.068 57.316 56.287 -0.065 0.000 0.938 231 K CB -0.318 32.164 32.500 -0.030 0.000 0.737 231 K HN 0.383 nan 8.250 nan 0.000 0.458 232 A N 0.986 123.700 122.820 -0.178 0.000 2.032 232 A HA -0.146 4.173 4.320 -0.001 0.000 0.221 232 A C 1.541 178.851 177.584 -0.457 0.000 1.165 232 A CA 1.295 53.112 52.037 -0.368 0.000 0.645 232 A CB -0.578 18.093 19.000 -0.549 0.000 0.807 232 A HN 0.273 nan 8.150 nan 0.000 0.453 233 F N -1.323 118.571 119.950 -0.094 0.000 2.727 233 F HA 0.280 4.806 4.527 -0.001 0.000 0.302 233 F C 0.791 176.564 175.800 -0.045 0.000 1.097 233 F CA -0.206 57.761 58.000 -0.056 0.000 1.330 233 F CB 0.002 38.962 39.000 -0.067 0.000 1.084 233 F HN -0.002 nan 8.300 nan 0.000 0.578 234 M N 3.265 122.816 119.600 -0.082 0.000 2.211 234 M HA 0.210 4.689 4.480 -0.001 0.000 0.356 234 M C -2.414 173.773 176.300 -0.188 0.000 1.216 234 M CA -2.654 52.451 55.300 -0.326 0.000 1.134 234 M CB 0.001 32.050 32.600 -0.918 0.000 1.564 234 M HN -0.209 nan 8.290 nan 0.000 0.463 235 P HA 0.017 nan 4.420 nan 0.000 0.270 235 P C -0.122 177.227 177.300 0.082 0.000 1.242 235 P CA -0.063 62.995 63.100 -0.070 0.000 0.768 235 P CB 0.341 31.781 31.700 -0.433 0.000 0.820 236 S N 3.183 118.922 115.700 0.066 0.000 2.885 236 S HA -0.038 4.431 4.470 -0.001 0.000 0.334 236 S C 1.632 176.210 174.600 -0.036 0.000 1.224 236 S CA 0.385 58.555 58.200 -0.050 0.000 1.080 236 S CB -0.525 62.569 63.200 -0.176 0.000 0.801 236 S HN 0.602 nan 8.310 nan 0.000 0.510 237 T N 2.060 116.684 114.554 0.116 0.000 3.118 237 T HA -0.008 4.342 4.350 -0.001 0.000 0.260 237 T C 1.423 176.152 174.700 0.048 0.000 1.139 237 T CA 1.084 63.276 62.100 0.153 0.000 1.085 237 T CB -0.281 68.781 68.868 0.323 0.000 0.934 237 T HN 0.591 nan 8.240 nan 0.000 0.518 238 T N 0.764 115.302 114.554 -0.025 0.000 3.057 238 T HA 0.483 4.832 4.350 -0.001 0.000 0.254 238 T C 2.153 176.772 174.700 -0.135 0.000 1.094 238 T CA 0.506 62.577 62.100 -0.049 0.000 1.088 238 T CB -0.061 68.783 68.868 -0.039 0.000 0.934 238 T HN 0.571 nan 8.240 nan 0.000 0.497 239 A N 0.502 123.146 122.820 -0.294 0.000 1.920 239 A HA 0.297 4.616 4.320 -0.001 0.000 0.209 239 A C 0.330 177.619 177.584 -0.493 0.000 1.229 239 A CA 0.126 51.856 52.037 -0.512 0.000 0.671 239 A CB -0.108 18.335 19.000 -0.928 0.000 0.886 239 A HN 0.558 nan 8.150 nan 0.000 0.461 240 Y N 0.848 121.105 120.300 -0.072 0.000 2.960 240 Y HA 0.376 4.926 4.550 -0.001 0.000 0.343 240 Y C -2.627 173.170 175.900 -0.173 0.000 1.106 240 Y CA -2.859 55.151 58.100 -0.151 0.000 1.221 240 Y CB 0.042 38.367 38.460 -0.224 0.000 1.232 240 Y HN 0.175 nan 8.280 nan 0.000 0.577 241 P HA -0.063 nan 4.420 nan 0.000 0.269 241 P C -0.430 176.849 177.300 -0.034 0.000 1.217 241 P CA 0.323 63.434 63.100 0.018 0.000 0.783 241 P CB 0.721 32.441 31.700 0.033 0.000 0.898 242 F N 0.510 120.477 119.950 0.028 0.000 2.408 242 F HA 0.222 4.748 4.527 -0.002 0.000 0.325 242 F C 1.557 177.365 175.800 0.013 0.000 1.082 242 F CA -0.414 57.598 58.000 0.020 0.000 1.032 242 F CB 0.330 39.340 39.000 0.016 0.000 1.259 242 F HN 0.305 nan 8.300 nan 0.000 0.503 243 N N 2.088 120.952 118.700 0.273 0.000 3.024 243 N HA -0.198 4.541 4.740 -0.001 0.000 0.296 243 N C -1.062 174.508 175.510 0.099 0.000 1.053 243 N CA 0.534 53.673 53.050 0.148 0.000 0.866 243 N CB -0.413 38.155 38.487 0.136 0.000 0.929 243 N HN 0.561 nan 8.380 nan 0.000 0.619 244 T N 1.119 115.720 114.554 0.077 0.000 2.887 244 T HA 0.427 4.777 4.350 -0.001 0.000 0.288 244 T C 0.237 174.964 174.700 0.045 0.000 1.021 244 T CA -0.503 61.632 62.100 0.058 0.000 1.000 244 T CB 2.023 70.925 68.868 0.056 0.000 1.034 244 T HN 0.114 nan 8.240 nan 0.000 0.467 245 T N 0.970 115.547 114.554 0.039 0.000 2.876 245 T HA 0.488 4.838 4.350 -0.001 0.000 0.277 245 T C 0.905 175.623 174.700 0.030 0.000 0.997 245 T CA 0.139 62.260 62.100 0.034 0.000 0.966 245 T CB 0.785 69.671 68.868 0.030 0.000 1.312 245 T HN 1.012 nan 8.240 nan 0.000 0.598 246 T N -0.801 113.769 114.554 0.027 0.000 4.700 246 T HA -0.237 4.112 4.350 -0.001 0.000 0.326 246 T C 0.697 175.412 174.700 0.026 0.000 0.923 246 T CA 1.528 63.642 62.100 0.024 0.000 2.025 246 T CB -0.986 67.894 68.868 0.021 0.000 2.058 246 T HN 0.588 nan 8.240 nan 0.000 0.896 247 R N 0.056 120.575 120.500 0.031 0.000 2.468 247 R HA 0.247 4.586 4.340 -0.001 0.000 0.352 247 R C -0.116 176.208 176.300 0.040 0.000 0.858 247 R CA 0.182 56.302 56.100 0.032 0.000 1.108 247 R CB -0.108 30.210 30.300 0.030 0.000 1.741 247 R HN 0.640 nan 8.270 nan 0.000 0.504 248 D N 1.327 121.754 120.400 0.044 0.000 5.010 248 D HA -0.189 4.450 4.640 -0.001 0.000 0.147 248 D C 0.686 177.030 176.300 0.074 0.000 1.020 248 D CA 1.402 55.436 54.000 0.056 0.000 0.651 248 D CB 0.646 41.479 40.800 0.054 0.000 1.217 248 D HN 0.176 nan 8.370 nan 0.000 0.663 249 S N 3.746 119.494 115.700 0.080 0.000 4.006 249 S HA -0.484 3.985 4.470 -0.001 0.000 0.537 249 S C 1.026 175.675 174.600 0.082 0.000 0.960 249 S CA 2.724 60.980 58.200 0.093 0.000 3.417 249 S CB -1.196 62.167 63.200 0.271 0.000 2.317 249 S HN 1.053 nan 8.310 nan 0.000 0.469 250 E N 1.709 121.998 120.200 0.148 0.000 2.499 250 E HA -0.334 4.016 4.350 -0.001 0.000 0.247 250 E C -0.188 176.470 176.600 0.097 0.000 1.257 250 E CA 1.460 57.935 56.400 0.125 0.000 0.717 250 E CB -2.617 27.136 29.700 0.087 0.000 1.264 250 E HN 0.973 nan 8.360 nan 0.000 0.407 251 N N -0.698 118.025 118.700 0.039 0.000 2.672 251 N HA 0.324 5.063 4.740 -0.001 0.000 0.295 251 N C -1.223 174.103 175.510 -0.308 0.000 1.924 251 N CA -0.724 52.309 53.050 -0.028 0.000 0.851 251 N CB 0.465 38.966 38.487 0.024 0.000 1.281 251 N HN 0.123 nan 8.380 nan 0.000 0.494 252 Y N 0.528 120.708 120.300 -0.200 0.000 2.524 252 Y HA 0.579 5.129 4.550 -0.001 0.000 0.344 252 Y C -0.275 175.329 175.900 -0.493 0.000 1.012 252 Y CA -0.968 56.895 58.100 -0.395 0.000 1.068 252 Y CB 2.116 40.302 38.460 -0.456 0.000 1.249 252 Y HN 0.150 nan 8.280 nan 0.000 0.468 253 I N 3.848 124.206 120.570 -0.352 0.000 2.418 253 I HA 0.288 4.457 4.170 -0.001 0.000 0.287 253 I C -1.102 174.832 176.117 -0.305 0.000 1.008 253 I CA -0.641 60.517 61.300 -0.237 0.000 1.104 253 I CB 0.937 38.865 38.000 -0.120 0.000 1.264 253 I HN 0.523 nan 8.210 nan 0.000 0.438 254 H N 4.329 123.450 119.070 0.084 0.000 2.538 254 H HA 0.826 5.382 4.556 -0.001 0.000 0.353 254 H C 0.021 175.371 175.328 0.037 0.000 1.109 254 H CA -0.798 55.243 56.048 -0.012 0.000 1.192 254 H CB 2.312 32.044 29.762 -0.050 0.000 1.555 254 H HN 0.819 nan 8.280 nan 0.000 0.518 255 G N 0.967 109.759 108.800 -0.014 0.000 2.489 255 G HA2 0.459 4.418 3.960 -0.001 0.000 0.305 255 G HA3 0.459 4.418 3.960 -0.001 0.000 0.305 255 G C -1.638 173.081 174.900 -0.302 0.000 1.311 255 G CA -0.731 44.344 45.100 -0.042 0.000 0.813 255 G HN 0.442 nan 8.290 nan 0.000 0.480 256 I N 0.582 121.031 120.570 -0.203 0.000 2.498 256 I HA 0.471 4.640 4.170 -0.001 0.000 0.290 256 I C 0.494 176.403 176.117 -0.348 0.000 1.032 256 I CA -0.822 60.285 61.300 -0.322 0.000 1.073 256 I CB 1.836 39.660 38.000 -0.294 0.000 1.251 256 I HN 0.885 nan 8.210 nan 0.000 0.426 257 C N 3.420 122.477 119.300 -0.406 0.000 2.803 257 C HA 0.780 5.239 4.460 -0.001 0.000 0.389 257 C C -0.904 173.807 174.990 -0.464 0.000 1.433 257 C CA -0.907 57.986 59.018 -0.207 0.000 1.714 257 C CB 1.253 29.032 27.740 0.064 0.000 2.106 257 C HN 0.656 nan 8.230 nan 0.000 0.480 258 Y N -1.436 118.934 120.300 0.117 0.000 2.553 258 Y HA 0.567 5.116 4.550 -0.001 0.000 0.347 258 Y C -0.780 175.223 175.900 0.171 0.000 1.019 258 Y CA -0.623 57.548 58.100 0.119 0.000 1.032 258 Y CB 1.494 39.984 38.460 0.050 0.000 1.284 258 Y HN 0.809 nan 8.280 nan 0.000 0.466 259 Y N 3.392 123.817 120.300 0.208 0.000 2.328 259 Y HA 0.550 5.099 4.550 -0.001 0.000 0.337 259 Y C -0.753 175.173 175.900 0.043 0.000 0.966 259 Y CA -1.595 56.607 58.100 0.171 0.000 1.136 259 Y CB 1.255 39.878 38.460 0.272 0.000 1.170 259 Y HN 0.721 nan 8.280 nan 0.000 0.470 260 M N 6.894 126.064 119.600 -0.718 0.000 2.120 260 M HA 0.249 4.728 4.480 -0.001 0.000 0.354 260 M C -0.053 175.636 176.300 -1.019 0.000 1.287 260 M CA -0.435 54.460 55.300 -0.676 0.000 1.103 260 M CB 0.506 32.875 32.600 -0.384 0.000 1.623 260 M HN 0.886 nan 8.290 nan 0.000 0.471 261 T N 2.056 116.184 114.554 -0.710 0.000 2.946 261 T HA 0.066 4.415 4.350 -0.001 0.000 0.312 261 T C 1.185 175.725 174.700 -0.266 0.000 1.066 261 T CA -0.229 61.615 62.100 -0.427 0.000 1.138 261 T CB 0.309 68.908 68.868 -0.449 0.000 1.014 261 T HN 0.846 nan 8.240 nan 0.000 0.544 262 S N 3.346 119.041 115.700 -0.008 0.000 2.557 262 S HA -0.226 4.243 4.470 -0.001 0.000 0.225 262 S C 1.660 176.307 174.600 0.079 0.000 1.092 262 S CA 1.417 59.681 58.200 0.107 0.000 1.310 262 S CB -1.196 62.176 63.200 0.287 0.000 1.147 262 S HN 0.942 nan 8.310 nan 0.000 0.402 263 Y N 3.009 123.319 120.300 0.016 0.000 2.079 263 Y HA 0.117 4.666 4.550 -0.001 0.000 0.267 263 Y C 1.045 176.932 175.900 -0.022 0.000 1.104 263 Y CA 0.135 58.236 58.100 0.002 0.000 1.086 263 Y CB -1.717 36.753 38.460 0.017 0.000 0.989 263 Y HN 0.364 nan 8.280 nan 0.000 0.477 264 D N 0.284 120.248 120.400 -0.726 0.000 2.478 264 D HA -0.059 4.580 4.640 -0.001 0.000 0.234 264 D C 0.565 176.633 176.300 -0.386 0.000 1.154 264 D CA 0.160 53.841 54.000 -0.533 0.000 0.874 264 D CB 0.631 40.981 40.800 -0.751 0.000 1.198 264 D HN 0.359 nan 8.370 nan 0.000 0.455 265 R N 1.938 122.275 120.500 -0.271 0.000 2.480 265 R HA 0.196 4.535 4.340 -0.001 0.000 0.277 265 R C 0.130 176.244 176.300 -0.310 0.000 1.008 265 R CA -0.293 55.655 56.100 -0.254 0.000 1.090 265 R CB -0.373 29.826 30.300 -0.169 0.000 1.234 265 R HN 0.349 nan 8.270 nan 0.000 0.549 266 S N -0.494 114.969 115.700 -0.395 0.000 2.587 266 S HA 0.193 4.663 4.470 -0.001 0.000 0.260 266 S C -0.154 174.095 174.600 -0.586 0.000 1.353 266 S CA -0.194 57.726 58.200 -0.468 0.000 0.995 266 S CB 0.374 63.240 63.200 -0.556 0.000 0.912 266 S HN 0.328 nan 8.310 nan 0.000 0.568 267 L N 3.030 123.943 121.223 -0.517 0.000 2.343 267 L HA 0.487 4.826 4.340 -0.001 0.000 0.278 267 L C -1.159 175.591 176.870 -0.199 0.000 0.996 267 L CA -0.308 54.327 54.840 -0.343 0.000 0.831 267 L CB 1.093 43.033 42.059 -0.198 0.000 1.232 267 L HN 0.606 nan 8.230 nan 0.000 0.413 268 F N 4.331 124.366 119.950 0.142 0.000 2.404 268 F HA 0.380 4.906 4.527 -0.001 0.000 0.354 268 F C -1.774 174.111 175.800 0.141 0.000 1.122 268 F CA -2.343 55.728 58.000 0.119 0.000 1.080 268 F CB 1.679 40.703 39.000 0.040 0.000 1.131 268 F HN 0.259 nan 8.300 nan 0.000 0.471 269 P HA 0.088 nan 4.420 nan 0.000 0.270 269 P C -1.146 176.108 177.300 -0.077 0.000 1.242 269 P CA 0.035 63.105 63.100 -0.050 0.000 0.768 269 P CB 0.720 32.413 31.700 -0.011 0.000 0.820 270 L N 1.429 122.579 121.223 -0.121 0.000 2.298 270 L HA 0.514 4.853 4.340 -0.001 0.000 0.284 270 L C 0.045 176.860 176.870 -0.092 0.000 1.013 270 L CA -0.929 53.885 54.840 -0.044 0.000 0.824 270 L CB 1.157 43.267 42.059 0.086 0.000 1.221 270 L HN 0.126 nan 8.230 nan 0.000 0.418 271 N N 4.916 123.550 118.700 -0.109 0.000 2.434 271 N HA 0.207 4.946 4.740 -0.001 0.000 0.268 271 N C -0.756 174.627 175.510 -0.212 0.000 1.256 271 N CA 0.269 53.217 53.050 -0.170 0.000 0.914 271 N CB 2.065 40.462 38.487 -0.151 0.000 1.088 271 N HN 0.714 nan 8.380 nan 0.000 0.478 272 I N 1.475 121.815 120.570 -0.384 0.000 2.493 272 I HA 0.270 4.439 4.170 -0.001 0.000 0.298 272 I C -0.459 175.367 176.117 -0.486 0.000 0.998 272 I CA -0.484 60.458 61.300 -0.596 0.000 1.137 272 I CB 1.238 38.664 38.000 -0.958 0.000 1.310 272 I HN 0.477 nan 8.210 nan 0.000 0.445 273 S N 7.368 122.842 115.700 -0.376 0.000 2.575 273 S HA 0.603 5.072 4.470 -0.001 0.000 0.278 273 S C -0.941 173.508 174.600 -0.251 0.000 1.139 273 S CA -0.826 57.283 58.200 -0.151 0.000 0.954 273 S CB 1.401 64.693 63.200 0.153 0.000 1.054 273 S HN 0.499 nan 8.310 nan 0.000 0.483 274 I N 3.998 124.391 120.570 -0.295 0.000 2.321 274 I HA 0.259 4.428 4.170 -0.001 0.000 0.291 274 I C 1.292 177.124 176.117 -0.475 0.000 0.998 274 I CA -0.836 60.150 61.300 -0.524 0.000 1.227 274 I CB 1.395 39.002 38.000 -0.656 0.000 1.368 274 I HN 0.642 nan 8.210 nan 0.000 0.466 275 M N 5.457 124.739 119.600 -0.531 0.000 2.098 275 M HA 0.129 4.609 4.480 -0.001 0.000 0.262 275 M C 0.618 176.496 176.300 -0.703 0.000 1.072 275 M CA 1.154 56.047 55.300 -0.678 0.000 1.133 275 M CB 0.024 32.332 32.600 -0.486 0.000 1.344 275 M HN 0.555 nan 8.290 nan 0.000 0.414 276 L N 2.409 123.256 121.223 -0.626 0.000 2.626 276 L HA -0.238 4.101 4.340 -0.001 0.000 0.619 276 L C -0.421 176.139 176.870 -0.518 0.000 1.001 276 L CA -0.234 54.230 54.840 -0.628 0.000 1.326 276 L CB -1.398 40.129 42.059 -0.888 0.000 1.890 276 L HN 0.587 nan 8.230 nan 0.000 0.909 277 N N 0.396 118.825 118.700 -0.452 0.000 2.725 277 N HA -0.191 4.548 4.740 -0.001 0.000 0.251 277 N C 1.150 176.291 175.510 -0.616 0.000 1.031 277 N CA 1.308 53.934 53.050 -0.706 0.000 0.720 277 N CB -0.616 37.227 38.487 -1.072 0.000 0.930 277 N HN 0.811 nan 8.380 nan 0.000 0.543 278 S N 0.490 116.009 115.700 -0.301 0.000 2.492 278 S HA -0.208 4.261 4.470 -0.001 0.000 0.234 278 S C 0.840 175.445 174.600 0.009 0.000 1.050 278 S CA 1.947 60.056 58.200 -0.153 0.000 1.203 278 S CB 0.279 63.451 63.200 -0.046 0.000 1.161 278 S HN 0.789 nan 8.310 nan 0.000 0.417 279 R N -0.242 120.418 120.500 0.266 0.000 2.634 279 R HA 0.403 4.742 4.340 -0.001 0.000 0.263 279 R C -1.022 175.572 176.300 0.489 0.000 1.060 279 R CA -0.832 55.546 56.100 0.463 0.000 0.898 279 R CB 0.743 31.180 30.300 0.229 0.000 1.253 279 R HN 0.453 nan 8.270 nan 0.000 0.461 280 M N 3.187 122.945 119.600 0.263 0.000 2.264 280 M HA 0.244 4.723 4.480 -0.001 0.000 0.340 280 M C 0.192 176.433 176.300 -0.099 0.000 1.420 280 M CA -0.413 54.872 55.300 -0.025 0.000 1.254 280 M CB 0.960 33.318 32.600 -0.403 0.000 1.575 280 M HN 0.767 nan 8.290 nan 0.000 0.452 281 I N 1.810 122.269 120.570 -0.183 0.000 2.676 281 I HA 0.042 4.212 4.170 -0.001 0.000 0.259 281 I C 0.138 176.130 176.117 -0.209 0.000 1.194 281 I CA 0.984 62.162 61.300 -0.204 0.000 1.473 281 I CB 0.232 38.056 38.000 -0.294 0.000 1.096 281 I HN 0.724 nan 8.210 nan 0.000 0.443 282 S N -1.366 114.187 115.700 -0.245 0.000 2.566 282 S HA 0.232 4.701 4.470 -0.001 0.000 0.298 282 S C 0.904 175.412 174.600 -0.154 0.000 1.083 282 S CA -0.102 57.989 58.200 -0.182 0.000 0.978 282 S CB 1.707 64.795 63.200 -0.187 0.000 1.073 282 S HN 0.193 nan 8.310 nan 0.000 0.491 283 S N 1.656 117.285 115.700 -0.118 0.000 2.440 283 S HA -0.131 4.338 4.470 -0.001 0.000 0.238 283 S C 1.032 175.567 174.600 -0.109 0.000 1.010 283 S CA 1.632 59.767 58.200 -0.109 0.000 0.972 283 S CB -0.604 62.549 63.200 -0.079 0.000 0.774 283 S HN 0.804 nan 8.310 nan 0.000 0.501 284 N N 0.112 118.754 118.700 -0.097 0.000 2.320 284 N HA 0.170 4.910 4.740 -0.001 0.000 0.237 284 N C -0.795 174.680 175.510 -0.059 0.000 1.129 284 N CA -0.371 52.637 53.050 -0.070 0.000 0.854 284 N CB 0.704 39.168 38.487 -0.039 0.000 1.083 284 N HN 0.113 nan 8.380 nan 0.000 0.504 285 V N 1.393 121.246 119.914 -0.102 0.000 2.313 285 V HA 0.416 4.535 4.120 -0.001 0.000 0.278 285 V C 0.651 176.657 176.094 -0.146 0.000 1.017 285 V CA -0.391 61.884 62.300 -0.042 0.000 0.823 285 V CB 0.909 32.706 31.823 -0.042 0.000 1.010 285 V HN 0.432 nan 8.190 nan 0.000 0.443 286 A N 4.668 127.403 122.820 -0.143 0.000 2.085 286 A HA 0.414 4.733 4.320 -0.001 0.000 0.208 286 A C 0.355 177.620 177.584 -0.532 0.000 1.191 286 A CA 0.622 52.371 52.037 -0.480 0.000 0.799 286 A CB 0.341 18.941 19.000 -0.667 0.000 0.877 286 A HN 0.647 nan 8.150 nan 0.000 0.473 287 Y N -1.949 118.618 120.300 0.445 0.000 2.562 287 Y HA 0.634 5.183 4.550 -0.001 0.000 0.345 287 Y C -0.153 176.039 175.900 0.487 0.000 1.045 287 Y CA -0.723 57.644 58.100 0.445 0.000 1.028 287 Y CB 2.081 40.699 38.460 0.264 0.000 1.297 287 Y HN 0.147 nan 8.280 nan 0.000 0.463 288 A N 2.846 125.916 122.820 0.417 0.000 2.459 288 A HA 0.819 5.138 4.320 -0.001 0.000 0.296 288 A C -1.676 175.865 177.584 -0.071 0.000 1.039 288 A CA -0.486 51.656 52.037 0.174 0.000 0.698 288 A CB 0.908 19.982 19.000 0.123 0.000 1.261 288 A HN 0.701 nan 8.150 nan 0.000 0.405 289 I N 2.113 122.633 120.570 -0.084 0.000 2.439 289 I HA 0.369 4.538 4.170 -0.001 0.000 0.285 289 I C -0.241 175.613 176.117 -0.438 0.000 1.021 289 I CA -0.278 60.851 61.300 -0.285 0.000 1.091 289 I CB 2.041 39.986 38.000 -0.091 0.000 1.242 289 I HN 0.835 nan 8.210 nan 0.000 0.439 290 Q N 7.074 126.501 119.800 -0.622 0.000 2.331 290 Q HA 0.517 4.856 4.340 -0.001 0.000 0.267 290 Q C -1.897 173.664 176.000 -0.733 0.000 1.006 290 Q CA -0.525 54.959 55.803 -0.531 0.000 0.818 290 Q CB 1.459 29.989 28.738 -0.347 0.000 1.276 290 Q HN 0.461 nan 8.270 nan 0.000 0.450 291 F N 2.163 121.977 119.950 -0.225 0.000 2.415 291 F HA 0.399 4.925 4.527 -0.002 0.000 0.348 291 F C 0.090 175.634 175.800 -0.427 0.000 1.119 291 F CA -0.619 57.116 58.000 -0.442 0.000 1.069 291 F CB 1.665 40.374 39.000 -0.485 0.000 1.124 291 F HN 0.579 nan 8.300 nan 0.000 0.472 292 E N 4.147 124.092 120.200 -0.425 0.000 2.244 292 E HA 0.215 4.564 4.350 -0.001 0.000 0.260 292 E C -1.694 174.730 176.600 -0.292 0.000 0.884 292 E CA -0.570 55.709 56.400 -0.202 0.000 0.777 292 E CB 1.091 30.737 29.700 -0.090 0.000 1.197 292 E HN 0.558 nan 8.360 nan 0.000 0.416 293 W N 3.315 124.619 121.300 0.006 0.000 2.433 293 W HA 0.331 4.990 4.660 -0.002 0.000 0.315 293 W C -0.043 176.471 176.519 -0.008 0.000 1.087 293 W CA -0.771 56.564 57.345 -0.015 0.000 1.205 293 W CB 1.536 31.007 29.460 0.019 0.000 1.288 293 W HN 0.520 nan 8.180 nan 0.000 0.504 294 N N 3.275 122.057 118.700 0.138 0.000 2.448 294 N HA 0.347 5.086 4.740 -0.001 0.000 0.279 294 N C -1.853 173.665 175.510 0.014 0.000 1.025 294 N CA -0.493 52.593 53.050 0.059 0.000 0.898 294 N CB 1.132 39.610 38.487 -0.016 0.000 1.303 294 N HN 0.265 nan 8.380 nan 0.000 0.495 295 L N 3.571 124.793 121.223 -0.002 0.000 2.307 295 L HA 0.645 4.985 4.340 -0.001 0.000 0.282 295 L C -0.718 176.083 176.870 -0.114 0.000 1.051 295 L CA 0.008 54.781 54.840 -0.112 0.000 0.804 295 L CB 0.926 42.829 42.059 -0.261 0.000 1.197 295 L HN 0.709 nan 8.230 nan 0.000 0.431 296 N N 3.986 122.604 118.700 -0.137 0.000 2.679 296 N HA 0.409 5.148 4.740 -0.001 0.000 0.240 296 N C -1.192 174.231 175.510 -0.145 0.000 1.537 296 N CA 0.259 53.235 53.050 -0.123 0.000 0.793 296 N CB 1.071 39.504 38.487 -0.090 0.000 1.391 296 N HN 0.829 nan 8.380 nan 0.000 0.524 297 A N -0.008 122.684 122.820 -0.213 0.000 2.637 297 A HA 0.757 5.076 4.320 -0.001 0.000 0.258 297 A C 0.020 177.454 177.584 -0.250 0.000 1.250 297 A CA -0.373 51.504 52.037 -0.266 0.000 0.931 297 A CB 0.443 19.160 19.000 -0.471 0.000 1.488 297 A HN 0.291 nan 8.150 nan 0.000 0.464 298 S N 0.349 115.881 115.700 -0.279 0.000 2.457 298 S HA 0.559 5.028 4.470 -0.001 0.000 0.216 298 S C -0.851 173.625 174.600 -0.208 0.000 1.392 298 S CA -0.335 57.748 58.200 -0.194 0.000 1.102 298 S CB 0.242 63.368 63.200 -0.124 0.000 1.114 298 S HN 0.589 nan 8.310 nan 0.000 0.484 299 E N 0.191 120.275 120.200 -0.195 0.000 2.327 299 E HA -0.126 4.223 4.350 -0.001 0.000 0.248 299 E C 0.048 176.559 176.600 -0.148 0.000 1.170 299 E CA 0.427 56.752 56.400 -0.126 0.000 0.745 299 E CB -1.674 27.994 29.700 -0.053 0.000 1.215 299 E HN 0.853 nan 8.360 nan 0.000 0.422 300 S N 0.680 116.266 115.700 -0.190 0.000 2.592 300 S HA 0.215 4.684 4.470 -0.001 0.000 0.256 300 S C -2.109 172.594 174.600 0.172 0.000 1.369 300 S CA -0.510 57.637 58.200 -0.089 0.000 0.984 300 S CB 0.503 63.630 63.200 -0.123 0.000 0.919 300 S HN -0.010 nan 8.310 nan 0.000 0.576 301 P HA 0.119 nan 4.420 nan 0.000 0.257 301 P C -0.890 176.591 177.300 0.301 0.000 1.189 301 P CA 0.367 63.713 63.100 0.409 0.000 0.780 301 P CB 0.103 32.092 31.700 0.482 0.000 0.772 302 E N 3.473 123.825 120.200 0.252 0.000 1.893 302 E HA 0.333 4.682 4.350 -0.001 0.000 0.269 302 E C 0.208 176.875 176.600 0.112 0.000 1.129 302 E CA 0.050 56.538 56.400 0.145 0.000 0.904 302 E CB -0.228 29.530 29.700 0.096 0.000 1.077 302 E HN 0.256 nan 8.360 nan 0.000 0.407 303 S N 3.708 119.478 115.700 0.116 0.000 5.515 303 S HA 0.256 4.725 4.470 -0.001 0.000 0.145 303 S C 0.023 174.667 174.600 0.074 0.000 1.350 303 S CA 0.366 58.615 58.200 0.081 0.000 1.034 303 S CB -0.124 63.146 63.200 0.117 0.000 2.011 303 S HN 0.496 nan 8.310 nan 0.000 0.655 304 N N -0.536 118.220 118.700 0.093 0.000 2.444 304 N HA -0.034 4.705 4.740 -0.001 0.000 0.335 304 N C 0.678 176.232 175.510 0.073 0.000 1.190 304 N CA 0.778 53.867 53.050 0.066 0.000 2.067 304 N CB -0.654 37.854 38.487 0.035 0.000 2.132 304 N HN 0.396 nan 8.380 nan 0.000 1.114 305 I N 2.688 123.313 120.570 0.091 0.000 2.761 305 I HA -0.058 4.112 4.170 -0.001 0.000 0.266 305 I C 1.550 177.740 176.117 0.122 0.000 1.239 305 I CA 1.068 62.422 61.300 0.091 0.000 1.451 305 I CB -1.586 36.476 38.000 0.104 0.000 1.096 305 I HN 0.247 nan 8.210 nan 0.000 0.465 306 A N 0.797 123.715 122.820 0.164 0.000 3.078 306 A HA -0.063 4.256 4.320 -0.001 0.000 0.258 306 A C 1.733 179.377 177.584 0.101 0.000 1.971 306 A CA 0.507 52.686 52.037 0.236 0.000 1.524 306 A CB -1.178 17.962 19.000 0.233 0.000 0.871 306 A HN 0.322 nan 8.150 nan 0.000 0.609 307 T N 0.344 114.952 114.554 0.090 0.000 3.070 307 T HA -0.083 4.266 4.350 -0.001 0.000 0.270 307 T C 0.748 175.425 174.700 -0.039 0.000 1.175 307 T CA 1.090 63.198 62.100 0.014 0.000 1.073 307 T CB -1.392 67.490 68.868 0.023 0.000 0.840 307 T HN 1.178 nan 8.240 nan 0.000 0.576 308 L N 1.455 122.663 121.223 -0.025 0.000 3.181 308 L HA -0.176 4.163 4.340 -0.001 0.000 0.569 308 L C -1.087 175.731 176.870 -0.087 0.000 1.002 308 L CA 0.389 55.068 54.840 -0.268 0.000 1.276 308 L CB -0.642 41.020 42.059 -0.662 0.000 1.285 308 L HN 0.093 nan 8.230 nan 0.000 0.642 309 T N 4.018 118.690 114.554 0.196 0.000 2.930 309 T HA 0.430 4.779 4.350 -0.001 0.000 0.313 309 T C 0.065 174.852 174.700 0.146 0.000 1.019 309 T CA 0.143 62.295 62.100 0.086 0.000 1.004 309 T CB 1.081 70.000 68.868 0.084 0.000 0.987 309 T HN 0.783 nan 8.240 nan 0.000 0.456 310 T N 1.099 115.616 114.554 -0.061 0.000 2.907 310 T HA 0.487 4.836 4.350 -0.001 0.000 0.298 310 T C 0.821 175.541 174.700 0.034 0.000 1.017 310 T CA -0.841 61.236 62.100 -0.039 0.000 1.118 310 T CB 0.739 69.356 68.868 -0.418 0.000 0.948 310 T HN 0.529 nan 8.240 nan 0.000 0.531 311 S N 2.695 118.465 115.700 0.116 0.000 2.603 311 S HA 0.397 4.866 4.470 -0.001 0.000 0.268 311 S C -2.670 171.951 174.600 0.035 0.000 1.317 311 S CA -1.310 56.945 58.200 0.093 0.000 1.012 311 S CB -0.263 63.027 63.200 0.150 0.000 0.926 311 S HN 0.600 nan 8.310 nan 0.000 0.539 312 P HA 0.130 nan 4.420 nan 0.000 0.262 312 P C -1.096 175.952 177.300 -0.420 0.000 1.182 312 P CA 0.125 63.017 63.100 -0.346 0.000 0.761 312 P CB -0.032 31.455 31.700 -0.356 0.000 0.795 313 F N 5.437 125.122 119.950 -0.443 0.000 2.382 313 F HA 0.451 4.977 4.527 -0.001 0.000 0.361 313 F C -0.840 174.900 175.800 -0.100 0.000 1.109 313 F CA -1.626 56.193 58.000 -0.302 0.000 1.031 313 F CB -0.007 38.977 39.000 -0.027 0.000 1.234 313 F HN 0.135 nan 8.300 nan 0.000 0.445 314 F N 7.365 127.147 119.950 -0.279 0.000 2.443 314 F HA 0.430 4.957 4.527 -0.001 0.000 0.353 314 F C -0.053 175.473 175.800 -0.457 0.000 1.101 314 F CA -0.419 57.430 58.000 -0.252 0.000 1.226 314 F CB 0.462 39.390 39.000 -0.120 0.000 1.140 314 F HN 0.448 nan 8.300 nan 0.000 0.557 315 F N -0.799 119.031 119.950 -0.201 0.000 2.741 315 F HA 0.813 5.339 4.527 -0.001 0.000 0.313 315 F C -1.305 174.452 175.800 -0.071 0.000 1.153 315 F CA -1.006 56.876 58.000 -0.198 0.000 0.931 315 F CB 1.388 40.270 39.000 -0.197 0.000 1.335 315 F HN 0.278 nan 8.300 nan 0.000 0.460 316 S N 0.070 115.814 115.700 0.073 0.000 2.607 316 S HA 0.792 5.261 4.470 -0.001 0.000 0.273 316 S C -2.080 172.616 174.600 0.160 0.000 1.148 316 S CA -0.779 57.365 58.200 -0.093 0.000 0.833 316 S CB 2.176 65.324 63.200 -0.087 0.000 1.130 316 S HN 1.102 nan 8.310 nan 0.000 0.470 317 Y N -1.266 119.125 120.300 0.152 0.000 2.521 317 Y HA 0.709 5.258 4.550 -0.001 0.000 0.332 317 Y C -1.246 174.805 175.900 0.252 0.000 1.121 317 Y CA -1.448 56.787 58.100 0.225 0.000 1.037 317 Y CB -0.235 38.283 38.460 0.097 0.000 1.330 317 Y HN 0.415 nan 8.280 nan 0.000 0.452 318 I N 2.695 123.581 120.570 0.526 0.000 2.741 318 I HA 0.073 4.243 4.170 -0.001 0.000 0.288 318 I C 0.989 177.294 176.117 0.314 0.000 1.192 318 I CA 1.116 62.556 61.300 0.233 0.000 1.426 318 I CB 0.513 38.517 38.000 0.006 0.000 1.367 318 I HN 0.848 nan 8.210 nan 0.000 0.563 319 T N 4.971 119.626 114.554 0.167 0.000 2.899 319 T HA 0.233 4.582 4.350 -0.001 0.000 0.284 319 T C -0.055 174.655 174.700 0.017 0.000 1.004 319 T CA -0.711 61.474 62.100 0.143 0.000 1.043 319 T CB 0.649 69.532 68.868 0.026 0.000 1.013 319 T HN 0.599 nan 8.240 nan 0.000 0.518 320 E N 2.715 122.891 120.200 -0.040 0.000 2.376 320 E HA 0.075 4.424 4.350 -0.001 0.000 0.266 320 E C 0.821 177.378 176.600 -0.071 0.000 1.009 320 E CA 0.065 56.414 56.400 -0.084 0.000 0.902 320 E CB 0.230 29.802 29.700 -0.212 0.000 0.972 320 E HN 0.597 nan 8.360 nan 0.000 0.439 321 D N 2.744 123.118 120.400 -0.042 0.000 3.146 321 D HA -0.277 4.362 4.640 -0.001 0.000 0.362 321 D C 0.265 176.534 176.300 -0.051 0.000 1.082 321 D CA 2.326 56.304 54.000 -0.037 0.000 1.135 321 D CB -0.211 40.581 40.800 -0.013 0.000 1.068 321 D HN 0.696 nan 8.370 nan 0.000 0.500 322 D N 0.000 120.374 120.400 -0.043 0.000 6.856 322 D HA 0.000 4.639 4.640 -0.001 0.000 0.175 322 D CA 0.000 53.969 54.000 -0.052 0.000 0.868 322 D CB 0.000 40.783 40.800 -0.029 0.000 0.688 322 D HN 0.000 nan 8.370 nan 0.000 0.683