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 3l89_1_A DATA FIRST_RESID 129 DATA SEQUENCE DSINTLWTGI KPPPNCQIVE NTDTNDGKLT LVLVKNGGLV NGYVSLVGVS DATA SEQUENCE DTVNQMFTQK SATIQLRLYF DSSGNLLTDE SNLKIPLKNK SXXXXXXXXX DATA SEQUENCE SSKAFMPSTT AYPFNTTXRD SENYIHGICY YMTSYDRSLV PLNISIMLNS DATA SEQUENCE RTISSNVAYA IQFEWNLNAK ESPESNIATL TTSPFFFSYI RED 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 129 D HA 0.000 nan 4.640 nan 0.000 0.175 129 D C 0.000 176.280 176.300 -0.034 0.000 2.045 129 D CA 0.000 53.975 54.000 -0.042 0.000 0.868 129 D CB 0.000 40.768 40.800 -0.053 0.000 0.688 130 S N 0.509 116.191 115.700 -0.030 0.000 2.468 130 S HA 0.848 5.317 4.470 -0.001 0.000 0.190 130 S C 1.338 175.934 174.600 -0.007 0.000 1.445 130 S CA 0.531 58.720 58.200 -0.020 0.000 1.084 130 S CB -1.011 62.177 63.200 -0.020 0.000 1.175 130 S HN 2.473 nan 8.310 nan 0.000 0.484 131 I N -0.670 119.899 120.570 -0.001 0.000 7.706 131 I HA -0.036 4.133 4.170 -0.001 0.000 0.126 131 I C 0.699 176.865 176.117 0.082 0.000 1.832 131 I CA 1.072 62.394 61.300 0.037 0.000 2.069 131 I CB -2.490 35.554 38.000 0.073 0.000 3.675 131 I HN 1.248 nan 8.210 nan 0.000 0.179 132 N N 1.963 120.690 118.700 0.045 0.000 2.407 132 N HA 0.440 5.180 4.740 -0.001 0.000 0.182 132 N C 0.908 176.517 175.510 0.165 0.000 1.079 132 N CA 1.286 54.368 53.050 0.052 0.000 0.882 132 N CB 0.463 38.928 38.487 -0.036 0.000 1.106 132 N HN 1.339 nan 8.380 nan 0.000 0.461 133 T N 0.842 115.404 114.554 0.013 0.000 2.829 133 T HA 0.629 4.978 4.350 -0.001 0.000 0.280 133 T C -1.435 173.032 174.700 -0.388 0.000 0.999 133 T CA -0.353 61.658 62.100 -0.148 0.000 0.983 133 T CB 1.710 70.303 68.868 -0.458 0.000 0.968 133 T HN 0.305 nan 8.240 nan 0.000 0.446 134 L N 5.728 126.653 121.223 -0.495 0.000 2.343 134 L HA 0.844 5.183 4.340 -0.001 0.000 0.278 134 L C -1.588 175.223 176.870 -0.097 0.000 0.996 134 L CA -0.351 54.131 54.840 -0.597 0.000 0.831 134 L CB 0.646 41.925 42.059 -1.300 0.000 1.232 134 L HN 0.812 nan 8.230 nan 0.000 0.413 135 W N 2.606 123.841 121.300 -0.107 0.000 3.018 135 W HA 0.614 5.273 4.660 -0.001 0.000 0.382 135 W C 0.195 176.719 176.519 0.008 0.000 1.161 135 W CA -0.393 56.943 57.345 -0.016 0.000 1.144 135 W CB 0.100 29.552 29.460 -0.012 0.000 1.499 135 W HN 0.482 nan 8.180 nan 0.000 0.596 136 T N -1.094 113.541 114.554 0.135 0.000 3.065 136 T HA 0.471 4.820 4.350 -0.001 0.000 0.252 136 T C 0.896 175.384 174.700 -0.353 0.000 1.099 136 T CA 0.804 62.876 62.100 -0.048 0.000 1.063 136 T CB -0.641 68.206 68.868 -0.034 0.000 0.948 136 T HN 2.012 nan 8.240 nan 0.000 0.506 137 G N 1.169 109.330 108.800 -1.065 0.000 2.690 137 G HA2 -0.044 3.915 3.960 -0.001 0.000 0.686 137 G HA3 -0.044 3.915 3.960 -0.001 0.000 0.686 137 G C -0.682 173.662 174.900 -0.928 0.000 1.277 137 G CA -0.761 43.504 45.100 -1.391 0.000 0.799 137 G HN 0.563 nan 8.290 nan 0.000 0.613 138 I N 1.058 121.105 120.570 -0.871 0.000 2.533 138 I HA 0.271 4.440 4.170 -0.001 0.000 0.284 138 I C 0.996 176.953 176.117 -0.267 0.000 1.109 138 I CA 0.173 61.187 61.300 -0.477 0.000 1.412 138 I CB 1.012 38.803 38.000 -0.348 0.000 1.396 138 I HN 0.770 nan 8.210 nan 0.000 0.543 139 K N 3.855 124.146 120.400 -0.181 0.000 3.619 139 K HA -0.135 4.185 4.320 -0.001 0.000 0.275 139 K C -2.450 174.081 176.600 -0.116 0.000 0.993 139 K CA 0.023 56.241 56.287 -0.115 0.000 0.787 139 K CB -1.137 31.310 32.500 -0.088 0.000 1.431 139 K HN 0.353 nan 8.250 nan 0.000 0.451 140 P HA 0.351 nan 4.420 nan 0.000 0.276 140 P C -2.444 174.812 177.300 -0.073 0.000 1.261 140 P CA -1.401 61.635 63.100 -0.106 0.000 0.800 140 P CB 0.417 32.051 31.700 -0.110 0.000 1.066 141 P HA 0.306 nan 4.420 nan 0.000 0.276 141 P C -2.532 174.741 177.300 -0.044 0.000 1.252 141 P CA -1.960 61.113 63.100 -0.045 0.000 0.802 141 P CB -1.236 30.443 31.700 -0.036 0.000 1.035 142 P HA -0.033 nan 4.420 nan 0.000 0.255 142 P C 0.086 177.367 177.300 -0.032 0.000 1.173 142 P CA 0.793 63.870 63.100 -0.039 0.000 0.780 142 P CB -0.397 31.282 31.700 -0.034 0.000 0.758 143 N N 1.855 120.536 118.700 -0.032 0.000 2.240 143 N HA 0.113 4.852 4.740 -0.001 0.000 0.240 143 N C -0.688 174.814 175.510 -0.013 0.000 1.277 143 N CA -0.416 52.621 53.050 -0.022 0.000 0.873 143 N CB -0.515 37.958 38.487 -0.023 0.000 1.222 143 N HN 0.356 nan 8.380 nan 0.000 0.507 144 C N -1.904 117.386 119.300 -0.017 0.000 3.312 144 C HA 0.624 5.084 4.460 -0.001 0.000 0.332 144 C C -1.531 173.454 174.990 -0.009 0.000 1.340 144 C CA -1.017 57.998 59.018 -0.006 0.000 1.265 144 C CB 1.169 28.909 27.740 0.001 0.000 1.563 144 C HN 0.242 nan 8.230 nan 0.000 0.471 145 Q N 0.930 120.732 119.800 0.004 0.000 2.333 145 Q HA 0.577 4.916 4.340 -0.001 0.000 0.265 145 Q C 0.235 176.241 176.000 0.011 0.000 0.989 145 Q CA -0.410 55.395 55.803 0.003 0.000 0.842 145 Q CB 2.111 30.855 28.738 0.010 0.000 1.262 145 Q HN 0.745 nan 8.270 nan 0.000 0.451 146 I N 0.792 121.360 120.570 -0.003 0.000 2.947 146 I HA 0.031 4.200 4.170 -0.001 0.000 0.263 146 I C 0.438 176.558 176.117 0.006 0.000 1.130 146 I CA 0.204 61.505 61.300 0.001 0.000 1.448 146 I CB 0.662 38.642 38.000 -0.034 0.000 1.222 146 I HN 0.315 nan 8.210 nan 0.000 0.453 147 V N 2.554 122.464 119.914 -0.006 0.000 2.673 147 V HA 0.006 4.126 4.120 -0.001 0.000 0.303 147 V C 1.588 177.688 176.094 0.010 0.000 1.046 147 V CA 0.887 63.186 62.300 -0.001 0.000 1.126 147 V CB 0.516 32.334 31.823 -0.009 0.000 0.934 147 V HN 0.529 nan 8.190 nan 0.000 0.487 148 E N 4.508 124.717 120.200 0.015 0.000 2.019 148 E HA -0.229 4.120 4.350 -0.001 0.000 0.208 148 E C 0.982 177.592 176.600 0.017 0.000 1.030 148 E CA 1.966 58.379 56.400 0.021 0.000 0.856 148 E CB -0.387 29.325 29.700 0.021 0.000 0.781 148 E HN 0.746 nan 8.360 nan 0.000 0.471 149 N N 0.867 119.574 118.700 0.012 0.000 2.500 149 N HA 0.423 5.162 4.740 -0.001 0.000 0.236 149 N C -0.801 174.712 175.510 0.005 0.000 1.022 149 N CA 0.495 53.550 53.050 0.009 0.000 0.935 149 N CB 1.130 39.621 38.487 0.008 0.000 1.147 149 N HN 0.511 nan 8.380 nan 0.000 0.512 150 T N -0.307 114.251 114.554 0.006 0.000 2.663 150 T HA 0.181 4.530 4.350 -0.001 0.000 0.305 150 T C -1.211 173.491 174.700 0.003 0.000 1.660 150 T CA -0.513 61.589 62.100 0.002 0.000 0.976 150 T CB 0.666 69.532 68.868 -0.002 0.000 1.705 150 T HN 0.445 nan 8.240 nan 0.000 0.494 151 D N -0.315 120.085 120.400 0.001 0.000 2.525 151 D HA 0.199 4.838 4.640 -0.001 0.000 0.231 151 D C 0.007 176.306 176.300 -0.002 0.000 1.216 151 D CA 0.021 54.022 54.000 0.001 0.000 0.813 151 D CB 0.192 40.993 40.800 0.002 0.000 1.108 151 D HN 0.409 nan 8.370 nan 0.000 0.524 152 T N 1.534 116.084 114.554 -0.005 0.000 2.799 152 T HA 0.303 4.652 4.350 -0.001 0.000 0.286 152 T C 0.011 174.704 174.700 -0.012 0.000 0.973 152 T CA -0.602 61.492 62.100 -0.009 0.000 1.035 152 T CB 0.932 69.794 68.868 -0.011 0.000 0.932 152 T HN -0.059 nan 8.240 nan 0.000 0.469 153 N N 3.538 122.230 118.700 -0.013 0.000 2.447 153 N HA 0.094 4.833 4.740 -0.001 0.000 0.263 153 N C 0.444 175.938 175.510 -0.027 0.000 1.226 153 N CA -0.190 52.849 53.050 -0.018 0.000 0.906 153 N CB 0.594 39.071 38.487 -0.018 0.000 1.060 153 N HN 0.694 nan 8.380 nan 0.000 0.468 154 D N -0.574 119.806 120.400 -0.033 0.000 2.540 154 D HA 0.203 4.843 4.640 -0.001 0.000 0.229 154 D C 0.247 176.509 176.300 -0.065 0.000 1.250 154 D CA -0.461 53.512 54.000 -0.046 0.000 0.817 154 D CB -0.069 40.704 40.800 -0.044 0.000 1.060 154 D HN 0.397 nan 8.370 nan 0.000 0.508 155 G N -0.160 108.602 108.800 -0.063 0.000 2.620 155 G HA2 0.519 4.478 3.960 -0.001 0.000 0.301 155 G HA3 0.519 4.478 3.960 -0.001 0.000 0.301 155 G C -1.091 173.762 174.900 -0.077 0.000 1.347 155 G CA -1.010 44.038 45.100 -0.086 0.000 0.971 155 G HN -0.039 nan 8.290 nan 0.000 0.488 156 K N 1.621 121.964 120.400 -0.095 0.000 2.419 156 K HA 0.257 4.576 4.320 -0.001 0.000 0.244 156 K C -0.809 175.736 176.600 -0.092 0.000 1.045 156 K CA -0.675 55.563 56.287 -0.082 0.000 1.004 156 K CB 1.675 34.129 32.500 -0.077 0.000 1.376 156 K HN 0.281 nan 8.250 nan 0.000 0.460 157 L N 2.562 123.740 121.223 -0.075 0.000 2.278 157 L HA 0.203 4.542 4.340 -0.001 0.000 0.287 157 L C -0.536 176.312 176.870 -0.036 0.000 1.072 157 L CA 0.538 55.337 54.840 -0.069 0.000 0.819 157 L CB 1.032 43.062 42.059 -0.049 0.000 1.176 157 L HN 0.357 nan 8.230 nan 0.000 0.435 158 T N 6.926 121.474 114.554 -0.010 0.000 2.733 158 T HA 0.513 4.863 4.350 -0.001 0.000 0.294 158 T C -0.700 174.079 174.700 0.132 0.000 0.956 158 T CA -0.121 62.008 62.100 0.048 0.000 0.987 158 T CB 0.524 69.454 68.868 0.103 0.000 0.920 158 T HN 0.475 nan 8.240 nan 0.000 0.470 159 L N 5.441 126.752 121.223 0.147 0.000 2.385 159 L HA 0.759 5.098 4.340 -0.001 0.000 0.273 159 L C -1.295 175.766 176.870 0.318 0.000 0.990 159 L CA -0.648 54.341 54.840 0.247 0.000 0.821 159 L CB 1.862 44.051 42.059 0.216 0.000 1.279 159 L HN 0.399 nan 8.230 nan 0.000 0.412 160 V N 6.362 126.503 119.914 0.379 0.000 2.443 160 V HA 0.479 4.598 4.120 -0.001 0.000 0.293 160 V C -0.429 175.808 176.094 0.238 0.000 1.021 160 V CA -0.505 62.002 62.300 0.345 0.000 0.848 160 V CB 1.562 33.561 31.823 0.294 0.000 0.998 160 V HN 0.597 nan 8.190 nan 0.000 0.424 161 L N 5.415 126.758 121.223 0.199 0.000 2.313 161 L HA 0.717 5.056 4.340 -0.001 0.000 0.283 161 L C -0.721 176.257 176.870 0.179 0.000 1.013 161 L CA -0.759 54.180 54.840 0.164 0.000 0.816 161 L CB 1.984 44.197 42.059 0.257 0.000 1.236 161 L HN 0.346 nan 8.230 nan 0.000 0.419 162 V N 3.322 123.290 119.914 0.091 0.000 2.540 162 V HA 0.308 4.427 4.120 -0.001 0.000 0.302 162 V C 0.069 176.151 176.094 -0.020 0.000 1.035 162 V CA -0.989 61.357 62.300 0.077 0.000 0.873 162 V CB 2.168 33.977 31.823 -0.023 0.000 0.992 162 V HN 0.640 nan 8.190 nan 0.000 0.428 163 K N 3.439 123.794 120.400 -0.076 0.000 2.368 163 K HA 0.289 4.609 4.320 -0.001 0.000 0.282 163 K C -0.366 176.135 176.600 -0.164 0.000 1.035 163 K CA -0.028 56.108 56.287 -0.250 0.000 0.973 163 K CB 0.338 32.577 32.500 -0.435 0.000 0.957 163 K HN 0.573 nan 8.250 nan 0.000 0.474 164 N N 1.807 120.412 118.700 -0.158 0.000 2.747 164 N HA 0.193 4.932 4.740 -0.001 0.000 0.262 164 N C -0.124 175.323 175.510 -0.105 0.000 1.261 164 N CA 0.806 53.785 53.050 -0.119 0.000 0.809 164 N CB 1.007 39.428 38.487 -0.110 0.000 1.450 164 N HN 0.765 nan 8.380 nan 0.000 0.560 165 G N 2.604 111.348 108.800 -0.094 0.000 2.591 165 G HA2 -0.299 3.660 3.960 -0.001 0.000 0.298 165 G HA3 -0.299 3.660 3.960 -0.001 0.000 0.298 165 G C 0.839 175.692 174.900 -0.078 0.000 1.195 165 G CA 0.330 45.385 45.100 -0.075 0.000 0.989 165 G HN 0.936 nan 8.290 nan 0.000 0.551 166 G N -0.161 108.604 108.800 -0.058 0.000 3.042 166 G HA2 0.518 4.477 3.960 -0.001 0.000 0.212 166 G HA3 0.518 4.477 3.960 -0.001 0.000 0.212 166 G C 0.624 175.500 174.900 -0.040 0.000 1.166 166 G CA 0.637 45.709 45.100 -0.047 0.000 0.767 166 G HN 0.602 nan 8.290 nan 0.000 0.546 167 L N -0.189 120.995 121.223 -0.065 0.000 2.304 167 L HA 0.637 4.977 4.340 -0.001 0.000 0.268 167 L C -0.643 176.125 176.870 -0.170 0.000 1.010 167 L CA -1.149 53.642 54.840 -0.080 0.000 0.813 167 L CB 2.419 44.436 42.059 -0.068 0.000 1.315 167 L HN -0.246 nan 8.230 nan 0.000 0.445 168 V N 0.907 120.638 119.914 -0.305 0.000 2.540 168 V HA 0.364 4.483 4.120 -0.001 0.000 0.302 168 V C -0.564 175.279 176.094 -0.419 0.000 1.035 168 V CA -0.827 61.229 62.300 -0.406 0.000 0.873 168 V CB 1.897 33.331 31.823 -0.649 0.000 0.992 168 V HN 0.624 nan 8.190 nan 0.000 0.428 169 N N 2.782 121.306 118.700 -0.294 0.000 2.455 169 N HA 0.615 5.354 4.740 -0.001 0.000 0.280 169 N C 0.107 175.372 175.510 -0.409 0.000 1.055 169 N CA 0.012 52.878 53.050 -0.307 0.000 0.961 169 N CB 1.920 40.294 38.487 -0.189 0.000 1.121 169 N HN 0.898 nan 8.380 nan 0.000 0.476 170 G N 0.451 108.795 108.800 -0.761 0.000 2.448 170 G HA2 0.509 4.469 3.960 -0.001 0.000 0.324 170 G HA3 0.509 4.469 3.960 -0.001 0.000 0.324 170 G C -1.842 172.755 174.900 -0.506 0.000 1.203 170 G CA -0.285 44.106 45.100 -1.182 0.000 0.954 170 G HN 0.453 nan 8.290 nan 0.000 0.480 171 Y N 1.687 121.892 120.300 -0.158 0.000 2.332 171 Y HA 0.577 5.126 4.550 -0.002 0.000 0.325 171 Y C -1.523 174.528 175.900 0.252 0.000 1.054 171 Y CA -1.157 57.031 58.100 0.147 0.000 1.119 171 Y CB 2.087 40.657 38.460 0.183 0.000 1.168 171 Y HN 0.622 nan 8.280 nan 0.000 0.439 172 V N 7.003 126.963 119.914 0.076 0.000 2.567 172 V HA 0.757 4.877 4.120 -0.001 0.000 0.298 172 V C -1.416 174.711 176.094 0.055 0.000 1.047 172 V CA 0.258 62.656 62.300 0.162 0.000 0.880 172 V CB 1.575 33.561 31.823 0.271 0.000 1.009 172 V HN 0.943 nan 8.190 nan 0.000 0.429 173 S N 7.022 122.733 115.700 0.019 0.000 2.600 173 S HA 0.917 5.386 4.470 -0.001 0.000 0.300 173 S C -1.307 173.239 174.600 -0.090 0.000 1.087 173 S CA -0.773 57.419 58.200 -0.013 0.000 0.965 173 S CB 2.041 65.219 63.200 -0.036 0.000 1.089 173 S HN 1.124 nan 8.310 nan 0.000 0.496 174 L N 2.008 123.077 121.223 -0.256 0.000 2.381 174 L HA 0.835 5.174 4.340 -0.001 0.000 0.268 174 L C -1.534 175.166 176.870 -0.284 0.000 0.997 174 L CA -0.545 54.061 54.840 -0.390 0.000 0.818 174 L CB 2.066 43.598 42.059 -0.879 0.000 1.310 174 L HN 0.725 nan 8.230 nan 0.000 0.416 175 V N 2.918 122.702 119.914 -0.217 0.000 2.709 175 V HA 0.755 4.875 4.120 -0.001 0.000 0.308 175 V C 0.402 176.396 176.094 -0.166 0.000 1.062 175 V CA -0.560 61.643 62.300 -0.162 0.000 0.901 175 V CB 1.622 33.383 31.823 -0.104 0.000 1.003 175 V HN 0.910 nan 8.190 nan 0.000 0.425 176 G N 1.863 110.566 108.800 -0.162 0.000 2.370 176 G HA2 0.479 4.439 3.960 -0.001 0.000 0.272 176 G HA3 0.479 4.439 3.960 -0.001 0.000 0.272 176 G C 0.400 175.236 174.900 -0.106 0.000 1.208 176 G CA -0.138 44.868 45.100 -0.156 0.000 0.856 176 G HN 0.557 nan 8.290 nan 0.000 0.500 177 V N 1.996 121.855 119.914 -0.093 0.000 2.743 177 V HA 0.063 4.182 4.120 -0.001 0.000 0.237 177 V C 1.842 177.902 176.094 -0.058 0.000 1.113 177 V CA 1.208 63.468 62.300 -0.067 0.000 1.141 177 V CB -0.289 31.499 31.823 -0.059 0.000 0.873 177 V HN 0.820 nan 8.190 nan 0.000 0.486 178 S N 0.483 116.147 115.700 -0.060 0.000 2.600 178 S HA 0.067 4.536 4.470 -0.001 0.000 0.265 178 S C 0.712 175.281 174.600 -0.052 0.000 1.325 178 S CA -0.127 58.044 58.200 -0.049 0.000 1.002 178 S CB 0.815 63.987 63.200 -0.045 0.000 0.921 178 S HN 0.331 nan 8.310 nan 0.000 0.554 179 D N 1.300 121.676 120.400 -0.039 0.000 2.103 179 D HA -0.041 4.598 4.640 -0.001 0.000 0.199 179 D C 2.311 178.586 176.300 -0.042 0.000 0.978 179 D CA 2.077 56.056 54.000 -0.036 0.000 0.829 179 D CB -1.076 39.710 40.800 -0.024 0.000 0.981 179 D HN 0.871 nan 8.370 nan 0.000 0.464 180 T N -0.863 113.668 114.554 -0.038 0.000 2.759 180 T HA -0.128 4.221 4.350 -0.001 0.000 0.269 180 T C 2.197 176.862 174.700 -0.058 0.000 1.042 180 T CA 0.982 63.060 62.100 -0.037 0.000 1.140 180 T CB -0.759 68.093 68.868 -0.028 0.000 0.864 180 T HN -0.043 nan 8.240 nan 0.000 0.455 181 V N 2.667 122.534 119.914 -0.078 0.000 2.379 181 V HA -0.080 4.039 4.120 -0.001 0.000 0.245 181 V C 2.247 178.235 176.094 -0.176 0.000 1.044 181 V CA 1.594 63.820 62.300 -0.124 0.000 1.036 181 V CB -0.677 31.066 31.823 -0.132 0.000 0.664 181 V HN 0.498 nan 8.190 nan 0.000 0.453 182 N N -0.032 118.585 118.700 -0.138 0.000 2.575 182 N HA -0.057 4.682 4.740 -0.001 0.000 0.192 182 N C 1.495 176.947 175.510 -0.097 0.000 1.200 182 N CA 0.550 53.516 53.050 -0.140 0.000 0.897 182 N CB 0.105 38.542 38.487 -0.083 0.000 0.990 182 N HN 0.614 nan 8.380 nan 0.000 0.449 183 Q N -0.631 119.120 119.800 -0.081 0.000 2.317 183 Q HA 0.265 4.605 4.340 -0.001 0.000 0.220 183 Q C 1.622 177.612 176.000 -0.016 0.000 0.873 183 Q CA -0.104 55.679 55.803 -0.032 0.000 0.936 183 Q CB 0.335 29.063 28.738 -0.018 0.000 1.105 183 Q HN 0.367 nan 8.270 nan 0.000 0.520 184 M N -0.146 119.413 119.600 -0.067 0.000 2.202 184 M HA -0.126 4.354 4.480 -0.001 0.000 0.262 184 M C 0.530 176.965 176.300 0.224 0.000 1.063 184 M CA 1.330 56.637 55.300 0.012 0.000 1.097 184 M CB -0.054 32.500 32.600 -0.077 0.000 1.382 184 M HN 0.105 nan 8.290 nan 0.000 0.413 185 F N 0.287 120.161 119.950 -0.126 0.000 2.663 185 F HA 0.106 4.633 4.527 -0.001 0.000 0.299 185 F C 2.100 177.845 175.800 -0.091 0.000 1.143 185 F CA 0.310 58.207 58.000 -0.171 0.000 1.387 185 F CB -1.513 37.265 39.000 -0.371 0.000 1.019 185 F HN 0.186 nan 8.300 nan 0.000 0.523 186 T N -3.507 111.119 114.554 0.120 0.000 3.107 186 T HA 0.109 4.458 4.350 -0.001 0.000 0.249 186 T C 0.746 175.471 174.700 0.042 0.000 1.096 186 T CA 0.062 62.202 62.100 0.068 0.000 1.012 186 T CB 0.233 69.129 68.868 0.047 0.000 0.977 186 T HN -0.084 nan 8.240 nan 0.000 0.527 187 Q N 0.565 120.392 119.800 0.045 0.000 2.193 187 Q HA 0.527 4.866 4.340 -0.001 0.000 0.246 187 Q C 1.439 177.429 176.000 -0.016 0.000 0.959 187 Q CA -0.152 55.662 55.803 0.018 0.000 0.904 187 Q CB 1.420 30.176 28.738 0.029 0.000 1.238 187 Q HN 0.380 nan 8.270 nan 0.000 0.469 188 K N 0.258 120.645 120.400 -0.022 0.000 2.283 188 K HA -0.027 4.292 4.320 -0.001 0.000 0.202 188 K C 0.977 177.536 176.600 -0.069 0.000 1.048 188 K CA 1.577 57.838 56.287 -0.042 0.000 0.948 188 K CB -0.092 32.391 32.500 -0.027 0.000 0.742 188 K HN 0.696 nan 8.250 nan 0.000 0.458 189 S N -2.534 113.136 115.700 -0.051 0.000 2.542 189 S HA 0.742 5.211 4.470 -0.001 0.000 0.276 189 S C -0.709 173.888 174.600 -0.006 0.000 1.148 189 S CA -0.204 57.962 58.200 -0.057 0.000 0.886 189 S CB 1.478 64.654 63.200 -0.039 0.000 1.109 189 S HN 1.239 nan 8.310 nan 0.000 0.458 190 A N 1.141 123.971 122.820 0.018 0.000 2.552 190 A HA 0.987 5.306 4.320 -0.001 0.000 0.288 190 A C -0.425 177.223 177.584 0.105 0.000 1.193 190 A CA -0.515 51.578 52.037 0.093 0.000 0.713 190 A CB 1.378 20.498 19.000 0.199 0.000 1.305 190 A HN 1.767 nan 8.150 nan 0.000 0.424 191 T N -0.113 114.513 114.554 0.119 0.000 3.041 191 T HA 0.616 4.965 4.350 -0.001 0.000 0.321 191 T C -1.748 173.034 174.700 0.136 0.000 1.184 191 T CA -0.272 61.904 62.100 0.126 0.000 1.050 191 T CB 0.464 69.382 68.868 0.083 0.000 1.159 191 T HN 0.600 nan 8.240 nan 0.000 0.469 192 I N 4.129 124.815 120.570 0.194 0.000 2.466 192 I HA 0.463 4.632 4.170 -0.001 0.000 0.289 192 I C -0.593 175.682 176.117 0.262 0.000 1.026 192 I CA -0.733 60.687 61.300 0.199 0.000 1.078 192 I CB 2.181 40.289 38.000 0.181 0.000 1.249 192 I HN 0.610 nan 8.210 nan 0.000 0.429 193 Q N 7.868 127.780 119.800 0.188 0.000 2.337 193 Q HA 0.542 4.882 4.340 -0.001 0.000 0.264 193 Q C -2.087 174.009 176.000 0.160 0.000 1.007 193 Q CA -0.606 55.297 55.803 0.166 0.000 0.727 193 Q CB 1.655 30.450 28.738 0.094 0.000 1.256 193 Q HN 0.646 nan 8.270 nan 0.000 0.467 194 L N 4.896 126.254 121.223 0.225 0.000 2.296 194 L HA 0.633 4.972 4.340 -0.001 0.000 0.286 194 L C -0.196 176.758 176.870 0.140 0.000 1.023 194 L CA -0.761 54.194 54.840 0.191 0.000 0.812 194 L CB 1.205 43.420 42.059 0.259 0.000 1.223 194 L HN 0.567 nan 8.230 nan 0.000 0.421 195 R N 4.518 125.032 120.500 0.023 0.000 2.494 195 R HA 0.729 5.068 4.340 -0.001 0.000 0.305 195 R C -1.458 174.677 176.300 -0.275 0.000 0.959 195 R CA -0.824 55.178 56.100 -0.163 0.000 0.864 195 R CB 1.544 31.682 30.300 -0.270 0.000 1.159 195 R HN 0.504 nan 8.270 nan 0.000 0.446 196 L N 3.294 124.345 121.223 -0.287 0.000 2.307 196 L HA 0.523 4.862 4.340 -0.001 0.000 0.284 196 L C -0.927 175.668 176.870 -0.459 0.000 1.023 196 L CA -1.164 53.506 54.840 -0.282 0.000 0.810 196 L CB 0.695 42.746 42.059 -0.013 0.000 1.231 196 L HN 0.557 nan 8.230 nan 0.000 0.423 197 Y N 1.940 122.124 120.300 -0.193 0.000 2.487 197 Y HA 0.668 5.217 4.550 -0.002 0.000 0.337 197 Y C -0.364 175.337 175.900 -0.331 0.000 1.076 197 Y CA -0.607 57.453 58.100 -0.066 0.000 1.115 197 Y CB 1.911 40.372 38.460 0.002 0.000 1.235 197 Y HN 0.279 nan 8.280 nan 0.000 0.468 198 F N 0.377 120.529 119.950 0.338 0.000 2.588 198 F HA 0.344 4.871 4.527 -0.001 0.000 0.314 198 F C -0.235 175.722 175.800 0.262 0.000 1.069 198 F CA -1.245 56.923 58.000 0.281 0.000 0.931 198 F CB 1.492 40.675 39.000 0.304 0.000 1.260 198 F HN 0.523 nan 8.300 nan 0.000 0.465 199 D N -0.719 119.912 120.400 0.385 0.000 2.440 199 D HA 0.139 4.778 4.640 -0.001 0.000 0.269 199 D C 1.162 177.659 176.300 0.328 0.000 1.249 199 D CA -0.118 54.037 54.000 0.258 0.000 1.055 199 D CB 0.039 40.942 40.800 0.173 0.000 1.104 199 D HN 0.421 nan 8.370 nan 0.000 0.561 200 S N -1.387 114.442 115.700 0.215 0.000 2.474 200 S HA -0.110 4.360 4.470 -0.001 0.000 0.235 200 S C 1.548 176.322 174.600 0.290 0.000 0.997 200 S CA 0.760 59.105 58.200 0.242 0.000 0.949 200 S CB -0.606 62.667 63.200 0.121 0.000 0.766 200 S HN 0.367 nan 8.310 nan 0.000 0.517 201 S N 0.606 116.443 115.700 0.230 0.000 2.478 201 S HA 0.426 4.895 4.470 -0.001 0.000 0.222 201 S C 1.470 176.172 174.600 0.170 0.000 1.008 201 S CA 0.463 58.769 58.200 0.176 0.000 0.928 201 S CB -0.060 63.224 63.200 0.139 0.000 0.781 201 S HN 1.118 nan 8.310 nan 0.000 0.518 202 G N 1.951 110.892 108.800 0.237 0.000 2.138 202 G HA2 -0.167 3.792 3.960 -0.001 0.000 0.193 202 G HA3 -0.167 3.792 3.960 -0.001 0.000 0.193 202 G C -0.469 174.642 174.900 0.351 0.000 0.998 202 G CA -0.629 44.567 45.100 0.160 0.000 0.668 202 G HN 0.378 nan 8.290 nan 0.000 0.516 203 N N 0.206 119.137 118.700 0.385 0.000 2.430 203 N HA 0.488 5.227 4.740 -0.001 0.000 0.292 203 N C 0.113 175.804 175.510 0.302 0.000 1.051 203 N CA -0.647 52.604 53.050 0.336 0.000 0.917 203 N CB 1.942 40.540 38.487 0.185 0.000 1.164 203 N HN 0.258 nan 8.380 nan 0.000 0.484 204 L N 2.266 123.569 121.223 0.134 0.000 2.559 204 L HA 0.029 4.368 4.340 -0.001 0.000 0.274 204 L C -0.181 176.635 176.870 -0.089 0.000 1.205 204 L CA 0.458 55.157 54.840 -0.234 0.000 0.907 204 L CB -0.096 41.862 42.059 -0.169 0.000 1.153 204 L HN 0.400 nan 8.230 nan 0.000 0.490 205 L N 6.246 127.406 121.223 -0.105 0.000 2.375 205 L HA 0.082 4.421 4.340 -0.001 0.000 0.276 205 L C 1.638 178.500 176.870 -0.012 0.000 1.162 205 L CA -0.100 54.733 54.840 -0.011 0.000 0.991 205 L CB -0.101 41.975 42.059 0.028 0.000 1.315 205 L HN 0.836 nan 8.230 nan 0.000 0.431 206 T N 0.129 114.676 114.554 -0.012 0.000 2.897 206 T HA -0.175 4.175 4.350 -0.001 0.000 0.271 206 T C 1.335 176.043 174.700 0.013 0.000 1.084 206 T CA 1.833 63.930 62.100 -0.005 0.000 1.123 206 T CB -0.059 68.810 68.868 0.002 0.000 0.865 206 T HN 0.609 nan 8.240 nan 0.000 0.496 207 D N 0.605 121.013 120.400 0.014 0.000 2.123 207 D HA -0.069 4.571 4.640 -0.001 0.000 0.200 207 D C 1.887 178.202 176.300 0.025 0.000 0.976 207 D CA 1.062 55.070 54.000 0.013 0.000 0.831 207 D CB -0.134 40.667 40.800 0.002 0.000 0.974 207 D HN 0.519 nan 8.370 nan 0.000 0.469 208 E N 0.643 120.866 120.200 0.037 0.000 2.318 208 E HA 0.058 4.407 4.350 -0.001 0.000 0.193 208 E C 0.406 177.135 176.600 0.215 0.000 0.998 208 E CA 0.118 56.554 56.400 0.061 0.000 0.859 208 E CB 0.408 30.066 29.700 -0.070 0.000 0.812 208 E HN -0.017 nan 8.360 nan 0.000 0.492 209 S N 0.540 116.352 115.700 0.186 0.000 2.632 209 S HA 0.155 4.624 4.470 -0.001 0.000 0.271 209 S C 0.518 175.166 174.600 0.080 0.000 1.260 209 S CA -0.554 57.734 58.200 0.147 0.000 1.010 209 S CB 1.005 64.216 63.200 0.018 0.000 0.965 209 S HN 0.178 nan 8.310 nan 0.000 0.534 210 N N 0.007 118.742 118.700 0.060 0.000 2.457 210 N HA 0.048 4.787 4.740 -0.001 0.000 0.180 210 N C -0.138 175.394 175.510 0.036 0.000 1.050 210 N CA 0.143 53.224 53.050 0.052 0.000 0.906 210 N CB -0.018 38.507 38.487 0.063 0.000 0.968 210 N HN 0.318 nan 8.380 nan 0.000 0.445 211 L N 1.237 122.476 121.223 0.027 0.000 2.281 211 L HA 0.209 4.548 4.340 -0.001 0.000 0.285 211 L C 0.313 177.188 176.870 0.007 0.000 1.074 211 L CA 0.068 54.920 54.840 0.019 0.000 0.817 211 L CB 0.859 42.934 42.059 0.027 0.000 1.168 211 L HN -0.154 nan 8.230 nan 0.000 0.434 212 K N 6.022 126.426 120.400 0.008 0.000 2.372 212 K HA 0.402 4.721 4.320 -0.001 0.000 0.200 212 K C -0.533 176.070 176.600 0.006 0.000 1.022 212 K CA 0.324 56.615 56.287 0.006 0.000 1.125 212 K CB 0.107 32.610 32.500 0.006 0.000 0.855 212 K HN 0.539 nan 8.250 nan 0.000 0.524 213 I N 2.173 122.749 120.570 0.008 0.000 2.478 213 I HA 0.233 4.402 4.170 -0.001 0.000 0.287 213 I C -2.519 173.614 176.117 0.028 0.000 1.042 213 I CA -2.427 58.881 61.300 0.014 0.000 1.067 213 I CB 2.224 40.230 38.000 0.009 0.000 1.233 213 I HN -0.248 nan 8.210 nan 0.000 0.431 214 P HA 0.118 nan 4.420 nan 0.000 0.267 214 P C -0.454 176.898 177.300 0.086 0.000 1.201 214 P CA -0.065 63.069 63.100 0.057 0.000 0.775 214 P CB 0.524 32.259 31.700 0.057 0.000 0.854 215 L N 1.860 123.159 121.223 0.127 0.000 2.466 215 L HA 0.378 4.717 4.340 -0.001 0.000 0.257 215 L C 1.031 177.973 176.870 0.119 0.000 1.189 215 L CA -0.018 54.910 54.840 0.148 0.000 0.813 215 L CB 0.123 42.293 42.059 0.185 0.000 1.118 215 L HN 0.474 nan 8.230 nan 0.000 0.471 216 K N -0.062 120.429 120.400 0.152 0.000 2.536 216 K HA 0.437 4.756 4.320 -0.001 0.000 0.269 216 K C -1.352 175.280 176.600 0.052 0.000 0.965 216 K CA -0.940 55.415 56.287 0.114 0.000 0.860 216 K CB 1.491 34.084 32.500 0.155 0.000 1.423 216 K HN 0.377 nan 8.250 nan 0.000 0.438 217 N N 1.149 119.818 118.700 -0.053 0.000 2.424 217 N HA 0.008 4.748 4.740 -0.001 0.000 0.257 217 N C 0.157 175.531 175.510 -0.226 0.000 1.250 217 N CA -0.293 52.641 53.050 -0.193 0.000 0.946 217 N CB 1.203 39.615 38.487 -0.125 0.000 1.175 217 N HN 0.631 nan 8.380 nan 0.000 0.477 218 K N 0.503 120.626 120.400 -0.461 0.000 2.365 218 K HA -0.017 4.302 4.320 -0.001 0.000 0.197 218 K C 1.035 177.538 176.600 -0.161 0.000 1.042 218 K CA 0.012 56.014 56.287 -0.475 0.000 0.987 218 K CB 0.055 32.044 32.500 -0.852 0.000 0.779 218 K HN 0.437 nan 8.250 nan 0.000 0.484 230 S N 0.611 116.386 115.700 0.124 0.000 2.556 230 S HA 0.081 4.551 4.470 -0.001 0.000 0.216 230 S C 1.668 176.361 174.600 0.154 0.000 0.970 230 S CA 0.263 58.576 58.200 0.187 0.000 0.912 230 S CB 0.025 63.272 63.200 0.079 0.000 0.790 230 S HN 0.739 nan 8.310 nan 0.000 0.504 231 K N 2.469 122.896 120.400 0.046 0.000 2.127 231 K HA -0.161 4.159 4.320 -0.001 0.000 0.208 231 K C 2.001 178.538 176.600 -0.105 0.000 1.047 231 K CA 1.437 57.672 56.287 -0.088 0.000 0.927 231 K CB -0.340 32.155 32.500 -0.009 0.000 0.716 231 K HN 0.343 nan 8.250 nan 0.000 0.450 232 A N -0.007 122.790 122.820 -0.039 0.000 2.076 232 A HA -0.113 4.206 4.320 -0.001 0.000 0.220 232 A C 1.624 179.050 177.584 -0.264 0.000 1.160 232 A CA 1.211 53.143 52.037 -0.176 0.000 0.653 232 A CB -0.565 18.269 19.000 -0.277 0.000 0.801 232 A HN 0.400 nan 8.150 nan 0.000 0.455 233 F N -0.926 118.960 119.950 -0.107 0.000 2.698 233 F HA 0.191 4.717 4.527 -0.000 0.000 0.295 233 F C 1.227 176.999 175.800 -0.045 0.000 1.124 233 F CA -0.004 57.957 58.000 -0.064 0.000 1.426 233 F CB -0.148 38.814 39.000 -0.063 0.000 1.120 233 F HN 0.029 nan 8.300 nan 0.000 0.583 234 M N 1.188 120.722 119.600 -0.109 0.000 2.207 234 M HA 0.135 4.615 4.480 -0.001 0.000 0.311 234 M C -2.317 173.951 176.300 -0.053 0.000 1.127 234 M CA -2.127 52.977 55.300 -0.326 0.000 1.181 234 M CB -0.676 31.270 32.600 -1.089 0.000 1.409 234 M HN -0.276 nan 8.290 nan 0.000 0.461 235 P HA 0.086 nan 4.420 nan 0.000 0.276 235 P C -0.250 177.157 177.300 0.178 0.000 1.253 235 P CA -0.189 62.873 63.100 -0.064 0.000 0.766 235 P CB 0.457 31.967 31.700 -0.317 0.000 0.845 236 S N 2.719 118.517 115.700 0.163 0.000 2.599 236 S HA -0.052 4.417 4.470 -0.001 0.000 0.303 236 S C 1.226 175.866 174.600 0.065 0.000 1.267 236 S CA 0.466 58.716 58.200 0.085 0.000 1.055 236 S CB -0.264 62.907 63.200 -0.047 0.000 0.790 236 S HN 0.444 nan 8.310 nan 0.000 0.500 237 T N 3.567 118.190 114.554 0.115 0.000 3.014 237 T HA -0.041 4.308 4.350 -0.001 0.000 0.263 237 T C 2.002 176.705 174.700 0.006 0.000 1.078 237 T CA 1.372 63.522 62.100 0.083 0.000 1.135 237 T CB -0.387 68.547 68.868 0.110 0.000 0.895 237 T HN 0.914 nan 8.240 nan 0.000 0.480 238 T N 0.150 114.687 114.554 -0.029 0.000 3.014 238 T HA 0.309 4.658 4.350 -0.001 0.000 0.263 238 T C 2.223 176.839 174.700 -0.140 0.000 1.078 238 T CA 0.630 62.695 62.100 -0.058 0.000 1.135 238 T CB -0.229 68.614 68.868 -0.042 0.000 0.895 238 T HN 0.298 nan 8.240 nan 0.000 0.480 239 A N 0.996 123.647 122.820 -0.282 0.000 1.878 239 A HA 0.291 4.611 4.320 -0.001 0.000 0.213 239 A C 0.368 177.566 177.584 -0.642 0.000 1.192 239 A CA 0.290 51.978 52.037 -0.582 0.000 0.619 239 A CB -0.356 18.062 19.000 -0.969 0.000 0.837 239 A HN 0.607 nan 8.150 nan 0.000 0.446 240 Y N -0.080 120.184 120.300 -0.060 0.000 2.863 240 Y HA 0.445 4.995 4.550 -0.000 0.000 0.348 240 Y C -2.816 172.978 175.900 -0.177 0.000 1.028 240 Y CA -3.865 54.160 58.100 -0.127 0.000 1.213 240 Y CB -0.035 38.310 38.460 -0.192 0.000 1.120 240 Y HN 0.113 nan 8.280 nan 0.000 0.598 241 P HA 0.012 nan 4.420 nan 0.000 0.271 241 P C -0.636 176.597 177.300 -0.111 0.000 1.244 241 P CA -0.024 63.061 63.100 -0.025 0.000 0.793 241 P CB 0.724 32.435 31.700 0.018 0.000 0.984 242 F N 1.048 121.000 119.950 0.004 0.000 2.361 242 F HA 0.326 4.852 4.527 -0.002 0.000 0.364 242 F C 0.962 176.764 175.800 0.005 0.000 1.120 242 F CA 0.128 58.128 58.000 0.000 0.000 1.102 242 F CB 0.279 39.268 39.000 -0.019 0.000 1.183 242 F HN 0.157 nan 8.300 nan 0.000 0.476 243 N N 0.578 119.372 118.700 0.158 0.000 2.530 243 N HA 0.305 5.044 4.740 -0.001 0.000 0.283 243 N C -0.237 175.334 175.510 0.102 0.000 1.238 243 N CA -0.309 52.805 53.050 0.106 0.000 0.971 243 N CB 1.659 40.187 38.487 0.068 0.000 1.195 243 N HN 0.411 nan 8.380 nan 0.000 0.583 244 T N -0.785 113.811 114.554 0.070 0.000 3.416 244 T HA 0.634 4.983 4.350 -0.001 0.000 0.245 244 T C -0.539 174.188 174.700 0.045 0.000 1.081 244 T CA 0.191 62.324 62.100 0.055 0.000 1.190 244 T CB -1.206 67.686 68.868 0.040 0.000 1.068 244 T HN 0.738 nan 8.240 nan 0.000 0.580 248 D N 1.077 121.543 120.400 0.110 0.000 3.360 248 D HA -0.121 4.518 4.640 -0.001 0.000 0.192 248 D C 0.814 177.216 176.300 0.170 0.000 1.037 248 D CA 1.040 55.105 54.000 0.108 0.000 0.720 248 D CB 0.648 41.502 40.800 0.090 0.000 1.140 248 D HN 0.239 nan 8.370 nan 0.000 0.529 249 S N 2.187 117.948 115.700 0.103 0.000 2.469 249 S HA -0.165 4.304 4.470 -0.001 0.000 0.238 249 S C 1.314 176.014 174.600 0.166 0.000 0.998 249 S CA 0.727 58.978 58.200 0.085 0.000 0.957 249 S CB -0.019 63.187 63.200 0.010 0.000 0.764 249 S HN 0.534 nan 8.310 nan 0.000 0.514 250 E N 1.193 121.481 120.200 0.147 0.000 2.516 250 E HA 0.013 4.362 4.350 -0.001 0.000 0.199 250 E C 0.717 177.430 176.600 0.189 0.000 1.069 250 E CA 0.284 56.778 56.400 0.156 0.000 0.876 250 E CB -0.125 29.651 29.700 0.128 0.000 0.843 250 E HN 0.370 nan 8.360 nan 0.000 0.530 251 N N -0.468 118.334 118.700 0.170 0.000 2.299 251 N HA 0.047 4.786 4.740 -0.001 0.000 0.187 251 N C -0.686 174.682 175.510 -0.236 0.000 1.099 251 N CA 0.249 53.290 53.050 -0.016 0.000 0.867 251 N CB 0.394 38.827 38.487 -0.091 0.000 0.974 251 N HN 0.134 nan 8.380 nan 0.000 0.477 252 Y N 0.141 120.324 120.300 -0.195 0.000 2.387 252 Y HA 0.486 5.035 4.550 -0.002 0.000 0.330 252 Y C 0.421 176.118 175.900 -0.338 0.000 1.133 252 Y CA -0.836 57.062 58.100 -0.337 0.000 1.152 252 Y CB 1.584 39.846 38.460 -0.329 0.000 1.215 252 Y HN -0.255 nan 8.280 nan 0.000 0.466 253 I N 2.544 122.924 120.570 -0.316 0.000 2.460 253 I HA 0.342 4.511 4.170 -0.001 0.000 0.298 253 I C -0.861 175.058 176.117 -0.330 0.000 0.989 253 I CA -0.624 60.565 61.300 -0.184 0.000 1.173 253 I CB 1.441 39.382 38.000 -0.099 0.000 1.338 253 I HN 0.638 nan 8.210 nan 0.000 0.456 254 H N 2.651 121.751 119.070 0.050 0.000 2.717 254 H HA 0.794 5.349 4.556 -0.001 0.000 0.366 254 H C -0.010 175.323 175.328 0.008 0.000 1.132 254 H CA -0.458 55.575 56.048 -0.025 0.000 1.180 254 H CB 2.237 31.979 29.762 -0.033 0.000 1.678 254 H HN 0.793 nan 8.280 nan 0.000 0.537 255 G N 0.928 109.708 108.800 -0.033 0.000 2.561 255 G HA2 0.481 4.440 3.960 -0.001 0.000 0.310 255 G HA3 0.481 4.440 3.960 -0.001 0.000 0.310 255 G C -1.763 172.993 174.900 -0.241 0.000 1.292 255 G CA -0.686 44.385 45.100 -0.048 0.000 0.811 255 G HN 0.514 nan 8.290 nan 0.000 0.482 256 I N 0.754 121.226 120.570 -0.164 0.000 2.534 256 I HA 0.398 4.567 4.170 -0.001 0.000 0.288 256 I C 0.303 176.266 176.117 -0.257 0.000 1.077 256 I CA -0.799 60.341 61.300 -0.267 0.000 1.051 256 I CB 1.825 39.683 38.000 -0.236 0.000 1.234 256 I HN 0.894 nan 8.210 nan 0.000 0.425 257 C N 3.699 122.802 119.300 -0.328 0.000 2.656 257 C HA 0.783 5.242 4.460 -0.001 0.000 0.404 257 C C -0.845 173.887 174.990 -0.432 0.000 1.423 257 C CA -0.818 58.110 59.018 -0.150 0.000 1.784 257 C CB 1.238 29.043 27.740 0.108 0.000 2.093 257 C HN 0.630 nan 8.230 nan 0.000 0.492 258 Y N -1.343 119.020 120.300 0.106 0.000 2.545 258 Y HA 0.570 5.119 4.550 -0.001 0.000 0.348 258 Y C -0.628 175.361 175.900 0.149 0.000 1.002 258 Y CA -0.659 57.505 58.100 0.107 0.000 1.039 258 Y CB 1.373 39.869 38.460 0.061 0.000 1.271 258 Y HN 0.827 nan 8.280 nan 0.000 0.467 259 Y N 2.937 123.346 120.300 0.183 0.000 2.352 259 Y HA 0.626 5.175 4.550 -0.001 0.000 0.339 259 Y C -0.916 175.049 175.900 0.108 0.000 0.992 259 Y CA -1.314 56.876 58.100 0.149 0.000 1.100 259 Y CB 1.045 39.623 38.460 0.197 0.000 1.192 259 Y HN 0.594 nan 8.280 nan 0.000 0.458 260 M N 6.610 125.830 119.600 -0.633 0.000 2.108 260 M HA 0.210 4.689 4.480 -0.001 0.000 0.354 260 M C 0.406 176.214 176.300 -0.819 0.000 1.229 260 M CA -0.669 54.318 55.300 -0.521 0.000 1.081 260 M CB 1.140 33.550 32.600 -0.317 0.000 1.606 260 M HN 0.878 nan 8.290 nan 0.000 0.467 261 T N -0.256 114.065 114.554 -0.389 0.000 2.734 261 T HA 0.065 4.414 4.350 -0.001 0.000 0.314 261 T C 1.236 175.802 174.700 -0.222 0.000 1.057 261 T CA -0.013 61.972 62.100 -0.191 0.000 1.047 261 T CB 0.636 69.294 68.868 -0.351 0.000 0.991 261 T HN 0.780 nan 8.240 nan 0.000 0.540 262 S N 0.781 116.461 115.700 -0.034 0.000 2.388 262 S HA -0.051 4.418 4.470 -0.001 0.000 0.223 262 S C 1.958 176.579 174.600 0.035 0.000 1.034 262 S CA 0.692 58.919 58.200 0.044 0.000 0.963 262 S CB -0.982 62.332 63.200 0.190 0.000 0.827 262 S HN 0.950 nan 8.310 nan 0.000 0.481 263 Y N 2.637 122.957 120.300 0.033 0.000 2.301 263 Y HA 0.307 4.857 4.550 -0.001 0.000 0.295 263 Y C 1.533 177.441 175.900 0.013 0.000 1.119 263 Y CA 0.718 58.832 58.100 0.023 0.000 1.162 263 Y CB -0.481 37.997 38.460 0.030 0.000 1.046 263 Y HN 0.408 nan 8.280 nan 0.000 0.538 264 D N -1.173 118.986 120.400 -0.402 0.000 2.513 264 D HA 0.098 4.737 4.640 -0.001 0.000 0.222 264 D C 0.538 176.714 176.300 -0.207 0.000 1.210 264 D CA -0.305 53.575 54.000 -0.201 0.000 0.825 264 D CB 0.043 40.777 40.800 -0.111 0.000 1.037 264 D HN 0.133 nan 8.370 nan 0.000 0.506 265 R N -0.133 120.220 120.500 -0.245 0.000 4.010 265 R HA -0.186 4.153 4.340 -0.001 0.000 0.409 265 R C 0.474 176.673 176.300 -0.169 0.000 1.120 265 R CA 1.115 57.104 56.100 -0.186 0.000 1.244 265 R CB -3.360 26.870 30.300 -0.117 0.000 1.799 265 R HN 0.580 nan 8.270 nan 0.000 0.559 266 S N 0.538 116.126 115.700 -0.187 0.000 2.572 266 S HA 0.358 4.827 4.470 -0.001 0.000 0.267 266 S C 0.534 175.090 174.600 -0.072 0.000 1.361 266 S CA -0.565 57.568 58.200 -0.113 0.000 1.009 266 S CB 0.926 64.067 63.200 -0.098 0.000 0.888 266 S HN 0.175 nan 8.310 nan 0.000 0.553 267 L N 1.234 122.447 121.223 -0.016 0.000 2.322 267 L HA 0.604 4.943 4.340 -0.001 0.000 0.279 267 L C -0.524 176.432 176.870 0.143 0.000 1.036 267 L CA -0.362 54.514 54.840 0.060 0.000 0.807 267 L CB 1.769 43.837 42.059 0.016 0.000 1.226 267 L HN 0.634 nan 8.230 nan 0.000 0.433 268 V N 3.300 123.351 119.914 0.228 0.000 2.443 268 V HA 0.417 4.537 4.120 -0.001 0.000 0.293 268 V C -2.362 173.821 176.094 0.148 0.000 1.021 268 V CA -1.724 60.677 62.300 0.168 0.000 0.848 268 V CB 1.742 33.636 31.823 0.119 0.000 0.998 268 V HN 0.580 nan 8.190 nan 0.000 0.424 269 P HA 0.282 nan 4.420 nan 0.000 0.271 269 P C -0.816 176.374 177.300 -0.183 0.000 1.226 269 P CA 0.147 63.139 63.100 -0.179 0.000 0.765 269 P CB 0.490 32.128 31.700 -0.103 0.000 0.835 270 L N 3.773 124.860 121.223 -0.227 0.000 2.322 270 L HA 0.393 4.732 4.340 -0.001 0.000 0.281 270 L C 0.329 177.118 176.870 -0.136 0.000 1.014 270 L CA -0.882 53.902 54.840 -0.093 0.000 0.815 270 L CB 1.306 43.422 42.059 0.095 0.000 1.247 270 L HN 0.209 nan 8.230 nan 0.000 0.421 271 N N 3.118 121.757 118.700 -0.103 0.000 2.401 271 N HA 0.276 5.015 4.740 -0.001 0.000 0.255 271 N C -0.569 174.821 175.510 -0.200 0.000 1.110 271 N CA -0.201 52.762 53.050 -0.144 0.000 0.949 271 N CB 1.115 39.543 38.487 -0.097 0.000 1.110 271 N HN 0.367 nan 8.380 nan 0.000 0.490 272 I N 1.532 121.874 120.570 -0.381 0.000 2.428 272 I HA 0.447 4.616 4.170 -0.001 0.000 0.296 272 I C -0.272 175.536 176.117 -0.514 0.000 0.985 272 I CA -0.407 60.506 61.300 -0.645 0.000 1.260 272 I CB 1.006 38.376 38.000 -1.050 0.000 1.389 272 I HN 0.525 nan 8.210 nan 0.000 0.484 273 S N 7.398 122.806 115.700 -0.486 0.000 2.614 273 S HA 0.662 5.131 4.470 -0.001 0.000 0.275 273 S C -1.022 173.291 174.600 -0.479 0.000 1.161 273 S CA -0.770 57.188 58.200 -0.403 0.000 0.969 273 S CB 0.722 63.824 63.200 -0.163 0.000 1.059 273 S HN 0.473 nan 8.310 nan 0.000 0.482 274 I N 3.938 124.183 120.570 -0.542 0.000 2.382 274 I HA 0.360 4.529 4.170 -0.001 0.000 0.285 274 I C -0.128 175.569 176.117 -0.700 0.000 1.007 274 I CA -0.517 60.371 61.300 -0.687 0.000 1.142 274 I CB 1.678 39.203 38.000 -0.792 0.000 1.289 274 I HN 0.625 nan 8.210 nan 0.000 0.453 275 M N 7.412 126.560 119.600 -0.753 0.000 2.144 275 M HA 0.458 4.937 4.480 -0.001 0.000 0.356 275 M C -1.282 174.588 176.300 -0.716 0.000 1.217 275 M CA -0.481 54.281 55.300 -0.896 0.000 1.087 275 M CB 0.883 32.900 32.600 -0.972 0.000 1.609 275 M HN 0.495 nan 8.290 nan 0.000 0.467 276 L N 6.398 127.200 121.223 -0.702 0.000 2.272 276 L HA 0.377 4.717 4.340 -0.001 0.000 0.289 276 L C 0.492 177.062 176.870 -0.499 0.000 1.032 276 L CA -0.718 53.747 54.840 -0.626 0.000 0.810 276 L CB 0.875 42.416 42.059 -0.864 0.000 1.205 276 L HN 0.918 nan 8.230 nan 0.000 0.422 277 N N 1.635 120.053 118.700 -0.471 0.000 1.149 277 N HA -0.422 4.317 4.740 -0.001 0.000 0.118 277 N C 1.107 176.190 175.510 -0.713 0.000 0.756 277 N CA 1.426 53.993 53.050 -0.805 0.000 0.861 277 N CB -0.890 36.933 38.487 -1.107 0.000 1.099 277 N HN 0.904 nan 8.380 nan 0.000 0.597 278 S N -0.907 114.279 115.700 -0.857 0.000 1.929 278 S HA -0.316 4.153 4.470 -0.001 0.000 0.234 278 S C 0.141 174.738 174.600 -0.004 0.000 1.022 278 S CA 2.389 60.405 58.200 -0.307 0.000 1.520 278 S CB -0.638 62.425 63.200 -0.229 0.000 1.942 278 S HN 0.921 nan 8.310 nan 0.000 0.555 279 R N 1.106 121.672 120.500 0.111 0.000 2.510 279 R HA 0.594 4.933 4.340 -0.001 0.000 0.294 279 R C -0.831 175.744 176.300 0.458 0.000 1.056 279 R CA 0.486 56.747 56.100 0.268 0.000 0.918 279 R CB 1.779 32.163 30.300 0.140 0.000 1.187 279 R HN 0.243 nan 8.270 nan 0.000 0.437 280 T N 3.800 118.558 114.554 0.340 0.000 2.895 280 T HA 0.439 4.788 4.350 -0.001 0.000 0.283 280 T C 0.796 175.486 174.700 -0.018 0.000 1.014 280 T CA -0.769 61.400 62.100 0.115 0.000 1.037 280 T CB 0.756 69.479 68.868 -0.242 0.000 1.006 280 T HN 0.667 nan 8.240 nan 0.000 0.468 281 I N 1.262 121.734 120.570 -0.164 0.000 4.240 281 I HA 0.536 4.706 4.170 -0.001 0.000 0.331 281 I C 0.189 176.187 176.117 -0.198 0.000 1.381 281 I CA -0.429 60.760 61.300 -0.185 0.000 1.136 281 I CB 0.573 38.416 38.000 -0.261 0.000 1.137 281 I HN 0.432 nan 8.210 nan 0.000 0.411 282 S N 0.069 115.642 115.700 -0.211 0.000 2.588 282 S HA 0.341 4.811 4.470 -0.001 0.000 0.269 282 S C 0.758 175.269 174.600 -0.149 0.000 1.157 282 S CA 0.150 58.249 58.200 -0.168 0.000 0.824 282 S CB 1.533 64.622 63.200 -0.184 0.000 1.126 282 S HN 0.333 nan 8.310 nan 0.000 0.464 283 S N 2.194 117.827 115.700 -0.112 0.000 2.447 283 S HA -0.057 4.412 4.470 -0.001 0.000 0.233 283 S C 1.158 175.700 174.600 -0.097 0.000 1.006 283 S CA 0.891 59.031 58.200 -0.101 0.000 0.957 283 S CB -0.549 62.608 63.200 -0.072 0.000 0.773 283 S HN 0.668 nan 8.310 nan 0.000 0.507 284 N N 1.591 120.239 118.700 -0.087 0.000 2.300 284 N HA 0.081 4.820 4.740 -0.001 0.000 0.179 284 N C 0.256 175.739 175.510 -0.046 0.000 1.016 284 N CA 0.401 53.420 53.050 -0.052 0.000 0.876 284 N CB -0.490 37.976 38.487 -0.034 0.000 0.979 284 N HN 0.310 nan 8.380 nan 0.000 0.432 285 V N 1.231 121.089 119.914 -0.093 0.000 2.585 285 V HA 0.230 4.349 4.120 -0.001 0.000 0.296 285 V C 1.094 177.097 176.094 -0.152 0.000 1.035 285 V CA 0.254 62.521 62.300 -0.055 0.000 1.084 285 V CB 1.114 32.881 31.823 -0.092 0.000 0.953 285 V HN 0.250 nan 8.190 nan 0.000 0.483 286 A N 3.760 126.559 122.820 -0.035 0.000 2.377 286 A HA 0.517 4.836 4.320 -0.001 0.000 0.209 286 A C -0.004 177.344 177.584 -0.392 0.000 1.359 286 A CA 0.158 52.033 52.037 -0.270 0.000 1.026 286 A CB 0.545 19.444 19.000 -0.169 0.000 1.224 286 A HN 0.693 nan 8.150 nan 0.000 0.528 287 Y N -1.428 119.125 120.300 0.422 0.000 2.552 287 Y HA 0.650 5.199 4.550 -0.002 0.000 0.337 287 Y C -0.190 176.044 175.900 0.557 0.000 1.094 287 Y CA -0.638 57.745 58.100 0.472 0.000 1.028 287 Y CB 1.900 40.497 38.460 0.228 0.000 1.321 287 Y HN 0.285 nan 8.280 nan 0.000 0.456 288 A N 2.841 125.959 122.820 0.496 0.000 2.488 288 A HA 0.885 5.204 4.320 -0.001 0.000 0.298 288 A C -1.756 175.824 177.584 -0.005 0.000 1.044 288 A CA -0.550 51.663 52.037 0.293 0.000 0.693 288 A CB 1.072 20.255 19.000 0.303 0.000 1.272 288 A HN 0.649 nan 8.150 nan 0.000 0.402 289 I N 1.437 121.979 120.570 -0.047 0.000 2.466 289 I HA 0.435 4.604 4.170 -0.001 0.000 0.289 289 I C -0.348 175.540 176.117 -0.383 0.000 1.026 289 I CA -0.322 60.813 61.300 -0.274 0.000 1.078 289 I CB 2.204 40.109 38.000 -0.158 0.000 1.249 289 I HN 0.794 nan 8.210 nan 0.000 0.429 290 Q N 6.277 125.745 119.800 -0.555 0.000 2.325 290 Q HA 0.519 4.858 4.340 -0.001 0.000 0.270 290 Q C -1.874 173.770 176.000 -0.594 0.000 1.020 290 Q CA -0.578 54.959 55.803 -0.442 0.000 0.785 290 Q CB 1.590 30.126 28.738 -0.337 0.000 1.259 290 Q HN 0.488 nan 8.270 nan 0.000 0.452 291 F N 2.073 121.876 119.950 -0.245 0.000 2.420 291 F HA 0.380 4.906 4.527 -0.001 0.000 0.342 291 F C 0.217 175.808 175.800 -0.348 0.000 1.113 291 F CA -0.550 57.206 58.000 -0.407 0.000 1.059 291 F CB 1.591 40.344 39.000 -0.411 0.000 1.128 291 F HN 0.504 nan 8.300 nan 0.000 0.475 292 E N 4.236 124.242 120.200 -0.324 0.000 2.283 292 E HA 0.172 4.522 4.350 -0.001 0.000 0.258 292 E C -1.579 174.886 176.600 -0.226 0.000 0.893 292 E CA -0.540 55.773 56.400 -0.146 0.000 0.798 292 E CB 0.964 30.619 29.700 -0.074 0.000 1.242 292 E HN 0.556 nan 8.360 nan 0.000 0.414 293 W N 3.149 124.458 121.300 0.016 0.000 2.376 293 W HA 0.395 5.054 4.660 -0.001 0.000 0.322 293 W C 0.117 176.641 176.519 0.009 0.000 1.160 293 W CA -0.730 56.614 57.345 -0.001 0.000 1.218 293 W CB 1.453 30.931 29.460 0.029 0.000 1.205 293 W HN 0.425 nan 8.180 nan 0.000 0.559 294 N N 3.100 121.905 118.700 0.176 0.000 2.480 294 N HA 0.200 4.940 4.740 -0.001 0.000 0.289 294 N C -1.508 174.012 175.510 0.017 0.000 1.073 294 N CA -0.579 52.522 53.050 0.084 0.000 0.885 294 N CB 2.400 40.899 38.487 0.020 0.000 1.421 294 N HN 0.181 nan 8.380 nan 0.000 0.503 295 L N 2.973 124.185 121.223 -0.019 0.000 2.334 295 L HA 0.497 4.837 4.340 -0.001 0.000 0.277 295 L C -0.247 176.549 176.870 -0.124 0.000 1.075 295 L CA 0.012 54.747 54.840 -0.176 0.000 0.804 295 L CB 0.467 42.278 42.059 -0.413 0.000 1.174 295 L HN 0.629 nan 8.230 nan 0.000 0.438 296 N N 3.924 122.542 118.700 -0.136 0.000 2.812 296 N HA 0.635 5.374 4.740 -0.001 0.000 0.262 296 N C -1.932 173.526 175.510 -0.088 0.000 1.241 296 N CA -0.117 52.878 53.050 -0.093 0.000 0.854 296 N CB 0.982 39.431 38.487 -0.064 0.000 1.506 296 N HN 0.898 nan 8.380 nan 0.000 0.576 297 A N 1.635 124.405 122.820 -0.084 0.000 2.556 297 A HA 0.655 4.974 4.320 -0.001 0.000 0.294 297 A C 0.779 178.338 177.584 -0.041 0.000 1.091 297 A CA -0.047 51.952 52.037 -0.064 0.000 0.704 297 A CB 1.201 20.153 19.000 -0.079 0.000 1.300 297 A HN 0.648 nan 8.150 nan 0.000 0.406 298 K N 0.340 120.725 120.400 -0.025 0.000 2.113 298 K HA 0.003 4.322 4.320 -0.001 0.000 0.208 298 K C 0.579 177.172 176.600 -0.012 0.000 1.047 298 K CA 2.342 58.621 56.287 -0.015 0.000 0.928 298 K CB -0.757 31.739 32.500 -0.005 0.000 0.716 298 K HN 1.074 nan 8.250 nan 0.000 0.446 299 E N -1.321 118.872 120.200 -0.012 0.000 2.413 299 E HA 0.418 4.767 4.350 -0.001 0.000 0.277 299 E C -0.625 175.968 176.600 -0.012 0.000 0.958 299 E CA -0.415 55.981 56.400 -0.006 0.000 0.779 299 E CB 1.439 31.144 29.700 0.008 0.000 1.278 299 E HN 0.127 nan 8.360 nan 0.000 0.456 300 S N 1.058 116.754 115.700 -0.007 0.000 2.560 300 S HA 0.115 4.584 4.470 -0.001 0.000 0.284 300 S C -1.702 172.914 174.600 0.026 0.000 1.327 300 S CA -0.630 57.564 58.200 -0.011 0.000 1.055 300 S CB 0.563 63.768 63.200 0.008 0.000 0.868 300 S HN 0.489 nan 8.310 nan 0.000 0.506 301 P HA 0.052 nan 4.420 nan 0.000 0.216 301 P C 0.159 177.609 177.300 0.249 0.000 1.153 301 P CA 1.179 64.340 63.100 0.103 0.000 0.844 301 P CB 0.135 31.822 31.700 -0.023 0.000 0.787 302 E N -1.286 119.030 120.200 0.193 0.000 2.235 302 E HA 0.272 4.622 4.350 -0.001 0.000 0.265 302 E C 0.685 177.350 176.600 0.108 0.000 0.940 302 E CA -0.128 56.405 56.400 0.221 0.000 0.819 302 E CB 1.540 31.373 29.700 0.221 0.000 1.206 302 E HN -0.012 nan 8.360 nan 0.000 0.409 303 S N 0.337 116.074 115.700 0.062 0.000 2.524 303 S HA 0.111 4.581 4.470 -0.001 0.000 0.222 303 S C 0.671 175.283 174.600 0.019 0.000 1.040 303 S CA -0.051 58.156 58.200 0.012 0.000 0.915 303 S CB 0.316 63.489 63.200 -0.045 0.000 0.831 303 S HN 0.347 nan 8.310 nan 0.000 0.492 304 N N 1.121 119.844 118.700 0.038 0.000 2.890 304 N HA 0.470 5.209 4.740 -0.001 0.000 0.317 304 N C -0.846 174.695 175.510 0.052 0.000 1.355 304 N CA -1.168 51.903 53.050 0.035 0.000 0.803 304 N CB 1.600 40.102 38.487 0.025 0.000 1.465 304 N HN 0.415 nan 8.380 nan 0.000 0.591 305 I N -0.553 120.038 120.570 0.035 0.000 2.529 305 I HA 0.660 4.829 4.170 -0.001 0.000 0.284 305 I C -0.600 175.543 176.117 0.044 0.000 1.082 305 I CA -0.336 60.981 61.300 0.028 0.000 1.406 305 I CB 0.692 38.696 38.000 0.006 0.000 1.405 305 I HN 0.498 nan 8.210 nan 0.000 0.548 306 A N 3.866 126.715 122.820 0.049 0.000 2.594 306 A HA 0.499 4.818 4.320 -0.001 0.000 0.296 306 A C -0.259 177.359 177.584 0.056 0.000 1.061 306 A CA -0.645 51.435 52.037 0.073 0.000 0.689 306 A CB 1.073 20.160 19.000 0.144 0.000 1.280 306 A HN 0.739 nan 8.150 nan 0.000 0.406 307 T N 2.432 117.009 114.554 0.038 0.000 2.736 307 T HA 0.208 4.557 4.350 -0.001 0.000 0.275 307 T C 0.498 175.224 174.700 0.044 0.000 0.962 307 T CA 0.502 62.604 62.100 0.004 0.000 1.214 307 T CB -0.725 68.136 68.868 -0.011 0.000 0.904 307 T HN 0.647 nan 8.240 nan 0.000 0.529 308 L N 5.425 126.617 121.223 -0.051 0.000 2.462 308 L HA 0.351 4.690 4.340 -0.001 0.000 0.272 308 L C 0.200 177.042 176.870 -0.047 0.000 1.166 308 L CA 0.064 54.852 54.840 -0.086 0.000 0.880 308 L CB 0.292 42.050 42.059 -0.502 0.000 1.142 308 L HN 0.760 nan 8.230 nan 0.000 0.473 309 T N 0.277 114.892 114.554 0.101 0.000 3.011 309 T HA 0.390 4.739 4.350 -0.001 0.000 0.303 309 T C -0.237 174.489 174.700 0.042 0.000 0.997 309 T CA -0.460 61.633 62.100 -0.011 0.000 1.007 309 T CB 1.321 70.166 68.868 -0.039 0.000 1.017 309 T HN 0.686 nan 8.240 nan 0.000 0.443 310 T N 0.474 114.975 114.554 -0.088 0.000 2.799 310 T HA 0.559 4.908 4.350 -0.001 0.000 0.286 310 T C 0.574 175.290 174.700 0.026 0.000 0.973 310 T CA -0.585 61.496 62.100 -0.032 0.000 1.035 310 T CB 1.182 69.890 68.868 -0.266 0.000 0.932 310 T HN 0.909 nan 8.240 nan 0.000 0.469 311 S N 4.347 120.106 115.700 0.098 0.000 2.554 311 S HA 0.136 4.606 4.470 -0.001 0.000 0.290 311 S C -2.292 172.320 174.600 0.020 0.000 1.309 311 S CA -0.838 57.412 58.200 0.083 0.000 1.047 311 S CB -0.628 62.681 63.200 0.182 0.000 0.828 311 S HN 0.658 nan 8.310 nan 0.000 0.509 312 P HA 0.160 nan 4.420 nan 0.000 0.263 312 P C -1.010 175.976 177.300 -0.523 0.000 1.195 312 P CA 0.072 62.935 63.100 -0.395 0.000 0.762 312 P CB 0.005 31.425 31.700 -0.466 0.000 0.799 313 F N 5.572 125.215 119.950 -0.511 0.000 2.426 313 F HA 0.532 5.058 4.527 -0.001 0.000 0.348 313 F C -1.130 174.498 175.800 -0.286 0.000 1.124 313 F CA -1.370 56.375 58.000 -0.426 0.000 1.008 313 F CB 0.446 39.409 39.000 -0.062 0.000 1.139 313 F HN 0.124 nan 8.300 nan 0.000 0.452 314 F N 7.258 126.892 119.950 -0.527 0.000 2.397 314 F HA 0.641 5.167 4.527 -0.001 0.000 0.331 314 F C -0.375 175.027 175.800 -0.662 0.000 1.090 314 F CA -0.860 56.864 58.000 -0.459 0.000 1.065 314 F CB 0.966 39.836 39.000 -0.216 0.000 1.184 314 F HN 0.464 nan 8.300 nan 0.000 0.499 315 F N -1.353 118.438 119.950 -0.266 0.000 2.789 315 F HA 0.877 5.403 4.527 -0.002 0.000 0.319 315 F C -1.190 174.570 175.800 -0.067 0.000 1.168 315 F CA -1.348 56.529 58.000 -0.205 0.000 0.934 315 F CB 1.568 40.477 39.000 -0.152 0.000 1.375 315 F HN 0.293 nan 8.300 nan 0.000 0.480 316 S N -0.070 115.740 115.700 0.183 0.000 2.535 316 S HA 0.672 5.141 4.470 -0.001 0.000 0.272 316 S C -1.998 172.716 174.600 0.190 0.000 1.149 316 S CA -0.772 57.436 58.200 0.013 0.000 0.888 316 S CB 1.804 64.984 63.200 -0.034 0.000 1.110 316 S HN 0.996 nan 8.310 nan 0.000 0.463 317 Y N -0.826 119.587 120.300 0.189 0.000 2.615 317 Y HA 0.751 5.300 4.550 -0.002 0.000 0.341 317 Y C -1.087 174.954 175.900 0.235 0.000 1.089 317 Y CA -1.655 56.592 58.100 0.245 0.000 1.049 317 Y CB 0.379 38.946 38.460 0.179 0.000 1.296 317 Y HN 0.548 nan 8.280 nan 0.000 0.470 318 I N 4.417 125.329 120.570 0.570 0.000 2.452 318 I HA 0.262 4.431 4.170 -0.001 0.000 0.287 318 I C 0.358 176.681 176.117 0.342 0.000 1.079 318 I CA -0.306 61.155 61.300 0.268 0.000 1.387 318 I CB 0.432 38.457 38.000 0.041 0.000 1.404 318 I HN 0.706 nan 8.210 nan 0.000 0.522 319 R N 4.346 124.972 120.500 0.211 0.000 2.532 319 R HA 0.476 4.815 4.340 -0.001 0.000 0.272 319 R C -0.213 176.135 176.300 0.079 0.000 1.032 319 R CA -0.810 55.413 56.100 0.204 0.000 1.089 319 R CB 1.222 31.570 30.300 0.080 0.000 1.098 319 R HN 0.407 nan 8.270 nan 0.000 0.526 320 E N 0.664 120.902 120.200 0.063 0.000 2.451 320 E HA 0.040 4.389 4.350 -0.001 0.000 0.256 320 E C -0.855 175.737 176.600 -0.015 0.000 1.294 320 E CA 0.511 56.932 56.400 0.035 0.000 1.005 320 E CB 0.543 30.262 29.700 0.031 0.000 0.990 320 E HN 0.775 nan 8.360 nan 0.000 0.505 321 D N 0.000 120.397 120.400 -0.004 0.000 6.856 321 D HA 0.000 4.639 4.640 -0.001 0.000 0.175 321 D CA 0.000 53.984 54.000 -0.027 0.000 0.868 321 D CB 0.000 40.781 40.800 -0.032 0.000 0.688 321 D HN 0.000 nan 8.370 nan 0.000 0.683