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_D 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 0.000 176.284 176.300 -0.027 0.000 2.045 129 D CA 0.000 53.979 54.000 -0.035 0.000 0.868 129 D CB 0.000 40.773 40.800 -0.045 0.000 0.688 130 S N -0.297 115.391 115.700 -0.021 0.000 2.506 130 S HA 0.516 4.986 4.470 0.000 0.000 0.291 130 S C 1.472 176.076 174.600 0.006 0.000 1.230 130 S CA 0.249 58.444 58.200 -0.009 0.000 1.107 130 S CB -0.495 62.700 63.200 -0.008 0.000 0.942 130 S HN 2.129 nan 8.310 nan 0.000 0.502 131 I N 1.263 121.842 120.570 0.015 0.000 2.750 131 I HA -0.225 3.945 4.170 0.000 0.000 0.126 131 I C 0.928 177.109 176.117 0.106 0.000 0.884 131 I CA 1.134 62.461 61.300 0.045 0.000 2.785 131 I CB -2.168 35.878 38.000 0.077 0.000 0.571 131 I HN 0.935 nan 8.210 nan 0.000 0.352 132 N N 2.070 120.810 118.700 0.066 0.000 2.227 132 N HA 0.200 4.940 4.740 0.000 0.000 0.196 132 N C 0.213 175.833 175.510 0.183 0.000 1.142 132 N CA 1.253 54.351 53.050 0.079 0.000 0.887 132 N CB 0.819 39.290 38.487 -0.027 0.000 1.022 132 N HN 0.898 nan 8.380 nan 0.000 0.500 133 T N 0.611 115.200 114.554 0.057 0.000 2.881 133 T HA 0.444 4.794 4.350 0.000 0.000 0.290 133 T C -1.408 173.051 174.700 -0.402 0.000 1.000 133 T CA -0.470 61.553 62.100 -0.128 0.000 0.978 133 T CB 2.169 70.755 68.868 -0.469 0.000 0.997 133 T HN -0.117 nan 8.240 nan 0.000 0.443 134 L N 5.838 126.761 121.223 -0.499 0.000 2.319 134 L HA 0.874 5.214 4.340 0.000 0.000 0.281 134 L C -1.564 175.276 176.870 -0.051 0.000 1.005 134 L CA -0.276 54.224 54.840 -0.568 0.000 0.828 134 L CB 0.556 41.900 42.059 -1.191 0.000 1.227 134 L HN 0.798 nan 8.230 nan 0.000 0.415 135 W N 2.544 123.785 121.300 -0.099 0.000 3.003 135 W HA 0.569 5.229 4.660 -0.000 0.000 0.362 135 W C 0.225 176.749 176.519 0.008 0.000 1.213 135 W CA -0.454 56.883 57.345 -0.012 0.000 1.157 135 W CB 0.106 29.560 29.460 -0.011 0.000 1.493 135 W HN 0.477 nan 8.180 nan 0.000 0.589 136 T N -0.999 113.613 114.554 0.096 0.000 3.081 136 T HA 0.454 4.804 4.350 0.000 0.000 0.255 136 T C 0.919 175.392 174.700 -0.379 0.000 1.113 136 T CA 0.833 62.885 62.100 -0.080 0.000 1.082 136 T CB -0.709 68.128 68.868 -0.051 0.000 0.939 136 T HN 2.000 nan 8.240 nan 0.000 0.506 137 G N 1.214 109.383 108.800 -1.053 0.000 2.692 137 G HA2 -0.056 3.904 3.960 0.000 0.000 0.686 137 G HA3 -0.056 3.904 3.960 0.000 0.000 0.686 137 G C -0.608 173.735 174.900 -0.928 0.000 1.243 137 G CA -0.744 43.530 45.100 -1.377 0.000 0.782 137 G HN 0.581 nan 8.290 nan 0.000 0.625 138 I N 1.024 121.052 120.570 -0.903 0.000 2.648 138 I HA 0.243 4.413 4.170 0.000 0.000 0.284 138 I C 1.117 177.071 176.117 -0.271 0.000 1.153 138 I CA 0.251 61.265 61.300 -0.477 0.000 1.426 138 I CB 0.896 38.697 38.000 -0.333 0.000 1.381 138 I HN 0.796 nan 8.210 nan 0.000 0.571 139 K N 3.543 123.839 120.400 -0.174 0.000 3.653 139 K HA -0.142 4.178 4.320 0.000 0.000 0.275 139 K C -2.453 174.078 176.600 -0.115 0.000 0.962 139 K CA 0.019 56.241 56.287 -0.110 0.000 0.773 139 K CB -1.178 31.272 32.500 -0.084 0.000 1.463 139 K HN 0.329 nan 8.250 nan 0.000 0.450 140 P HA 0.276 nan 4.420 nan 0.000 0.276 140 P C -2.504 174.751 177.300 -0.075 0.000 1.244 140 P CA -1.337 61.698 63.100 -0.108 0.000 0.801 140 P CB 0.514 32.150 31.700 -0.107 0.000 1.006 141 P HA 0.307 nan 4.420 nan 0.000 0.282 141 P C -2.511 174.762 177.300 -0.045 0.000 1.249 141 P CA -2.073 60.998 63.100 -0.049 0.000 0.806 141 P CB -0.913 30.762 31.700 -0.041 0.000 0.984 142 P HA -0.119 nan 4.420 nan 0.000 0.252 142 P C 0.129 177.409 177.300 -0.034 0.000 1.136 142 P CA 1.006 64.081 63.100 -0.041 0.000 0.778 142 P CB -0.390 31.288 31.700 -0.036 0.000 0.722 143 N N 1.608 120.286 118.700 -0.035 0.000 2.240 143 N HA 0.123 4.863 4.740 0.000 0.000 0.240 143 N C -0.711 174.789 175.510 -0.017 0.000 1.277 143 N CA -0.398 52.637 53.050 -0.025 0.000 0.873 143 N CB -0.450 38.019 38.487 -0.029 0.000 1.222 143 N HN 0.360 nan 8.380 nan 0.000 0.507 144 C N -1.811 117.478 119.300 -0.019 0.000 3.307 144 C HA 0.605 5.065 4.460 0.000 0.000 0.333 144 C C -1.489 173.495 174.990 -0.009 0.000 1.291 144 C CA -1.042 57.972 59.018 -0.007 0.000 1.273 144 C CB 1.127 28.866 27.740 -0.001 0.000 1.580 144 C HN 0.246 nan 8.230 nan 0.000 0.481 145 Q N 1.177 120.980 119.800 0.005 0.000 2.325 145 Q HA 0.565 4.905 4.340 0.000 0.000 0.262 145 Q C 0.236 176.243 176.000 0.011 0.000 0.968 145 Q CA -0.395 55.410 55.803 0.003 0.000 0.877 145 Q CB 2.131 30.875 28.738 0.010 0.000 1.253 145 Q HN 0.757 nan 8.270 nan 0.000 0.448 146 I N 0.935 121.503 120.570 -0.004 0.000 2.685 146 I HA 0.006 4.176 4.170 0.000 0.000 0.251 146 I C 0.430 176.551 176.117 0.006 0.000 1.102 146 I CA 0.198 61.499 61.300 0.001 0.000 1.442 146 I CB 0.540 38.520 38.000 -0.033 0.000 1.194 146 I HN 0.315 nan 8.210 nan 0.000 0.448 147 V N 2.466 122.375 119.914 -0.008 0.000 2.694 147 V HA -0.025 4.095 4.120 0.000 0.000 0.306 147 V C 1.657 177.756 176.094 0.009 0.000 1.054 147 V CA 0.867 63.165 62.300 -0.003 0.000 1.161 147 V CB 0.159 31.975 31.823 -0.012 0.000 0.916 147 V HN 0.575 nan 8.190 nan 0.000 0.490 148 E N 4.209 124.417 120.200 0.014 0.000 2.103 148 E HA -0.279 4.071 4.350 0.000 0.000 0.229 148 E C 0.914 177.524 176.600 0.017 0.000 1.061 148 E CA 2.446 58.857 56.400 0.019 0.000 0.916 148 E CB -0.391 29.319 29.700 0.017 0.000 0.806 148 E HN 0.777 nan 8.360 nan 0.000 0.489 149 N N -0.145 118.561 118.700 0.011 0.000 2.407 149 N HA 0.546 5.286 4.740 0.000 0.000 0.277 149 N C -1.206 174.307 175.510 0.004 0.000 0.995 149 N CA 0.335 53.391 53.050 0.009 0.000 0.903 149 N CB 1.838 40.331 38.487 0.009 0.000 1.218 149 N HN 0.505 nan 8.380 nan 0.000 0.487 150 T N 0.153 114.709 114.554 0.004 0.000 2.786 150 T HA 0.266 4.616 4.350 0.000 0.000 0.316 150 T C -0.637 174.063 174.700 0.000 0.000 1.503 150 T CA -0.457 61.643 62.100 -0.000 0.000 1.019 150 T CB 0.709 69.574 68.868 -0.005 0.000 1.415 150 T HN 0.305 nan 8.240 nan 0.000 0.496 151 D N 0.599 120.998 120.400 -0.002 0.000 2.367 151 D HA 0.222 4.862 4.640 0.000 0.000 0.207 151 D C 0.379 176.677 176.300 -0.004 0.000 1.034 151 D CA 0.406 54.405 54.000 -0.002 0.000 0.861 151 D CB 0.507 41.306 40.800 -0.003 0.000 0.943 151 D HN 0.410 nan 8.370 nan 0.000 0.515 152 T N 0.166 114.716 114.554 -0.007 0.000 2.932 152 T HA 0.356 4.706 4.350 0.000 0.000 0.289 152 T C -0.236 174.456 174.700 -0.012 0.000 1.039 152 T CA -0.926 61.168 62.100 -0.010 0.000 1.024 152 T CB 1.308 70.168 68.868 -0.013 0.000 1.090 152 T HN -0.166 nan 8.240 nan 0.000 0.496 153 N N 2.732 121.423 118.700 -0.015 0.000 2.488 153 N HA 0.251 4.991 4.740 0.000 0.000 0.274 153 N C 0.113 175.606 175.510 -0.028 0.000 1.111 153 N CA -0.429 52.609 53.050 -0.019 0.000 0.974 153 N CB 0.940 39.415 38.487 -0.020 0.000 1.089 153 N HN 0.736 nan 8.380 nan 0.000 0.465 154 D N -0.924 119.456 120.400 -0.035 0.000 2.527 154 D HA 0.208 4.848 4.640 0.000 0.000 0.224 154 D C 0.158 176.419 176.300 -0.066 0.000 1.217 154 D CA -0.410 53.562 54.000 -0.047 0.000 0.819 154 D CB 0.007 40.780 40.800 -0.045 0.000 1.061 154 D HN 0.432 nan 8.370 nan 0.000 0.515 155 G N -0.085 108.676 108.800 -0.064 0.000 2.731 155 G HA2 0.490 4.450 3.960 0.000 0.000 0.298 155 G HA3 0.490 4.450 3.960 0.000 0.000 0.298 155 G C -1.182 173.671 174.900 -0.078 0.000 1.424 155 G CA -1.012 44.035 45.100 -0.088 0.000 1.029 155 G HN -0.039 nan 8.290 nan 0.000 0.518 156 K N 1.684 122.028 120.400 -0.092 0.000 2.299 156 K HA 0.285 4.605 4.320 0.000 0.000 0.268 156 K C -0.838 175.709 176.600 -0.089 0.000 1.075 156 K CA -0.707 55.533 56.287 -0.079 0.000 0.936 156 K CB 1.864 34.321 32.500 -0.072 0.000 1.228 156 K HN 0.275 nan 8.250 nan 0.000 0.454 157 L N 3.002 124.181 121.223 -0.073 0.000 2.261 157 L HA 0.217 4.557 4.340 0.000 0.000 0.289 157 L C -0.557 176.293 176.870 -0.033 0.000 1.059 157 L CA 0.338 55.138 54.840 -0.068 0.000 0.816 157 L CB 1.130 43.155 42.059 -0.057 0.000 1.191 157 L HN 0.398 nan 8.230 nan 0.000 0.431 158 T N 6.785 121.338 114.554 -0.002 0.000 2.728 158 T HA 0.512 4.862 4.350 0.000 0.000 0.296 158 T C -0.724 174.062 174.700 0.144 0.000 0.940 158 T CA -0.035 62.101 62.100 0.061 0.000 1.013 158 T CB 0.481 69.425 68.868 0.128 0.000 0.912 158 T HN 0.470 nan 8.240 nan 0.000 0.484 159 L N 5.720 127.037 121.223 0.157 0.000 2.439 159 L HA 0.687 5.027 4.340 0.000 0.000 0.270 159 L C -1.319 175.745 176.870 0.323 0.000 0.972 159 L CA -0.700 54.289 54.840 0.249 0.000 0.836 159 L CB 1.745 43.917 42.059 0.188 0.000 1.255 159 L HN 0.395 nan 8.230 nan 0.000 0.404 160 V N 6.304 126.448 119.914 0.383 0.000 2.444 160 V HA 0.530 4.650 4.120 0.000 0.000 0.294 160 V C -0.234 175.993 176.094 0.222 0.000 1.022 160 V CA -0.527 61.978 62.300 0.341 0.000 0.850 160 V CB 1.524 33.514 31.823 0.278 0.000 0.992 160 V HN 0.627 nan 8.190 nan 0.000 0.426 161 L N 5.218 126.557 121.223 0.193 0.000 2.333 161 L HA 0.716 5.056 4.340 0.000 0.000 0.280 161 L C -0.774 176.210 176.870 0.190 0.000 1.004 161 L CA -0.743 54.194 54.840 0.162 0.000 0.820 161 L CB 2.120 44.342 42.059 0.273 0.000 1.247 161 L HN 0.367 nan 8.230 nan 0.000 0.416 162 V N 3.320 123.290 119.914 0.092 0.000 2.487 162 V HA 0.275 4.395 4.120 0.000 0.000 0.298 162 V C -0.013 176.066 176.094 -0.025 0.000 1.028 162 V CA -0.985 61.357 62.300 0.071 0.000 0.860 162 V CB 2.157 33.955 31.823 -0.041 0.000 0.991 162 V HN 0.624 nan 8.190 nan 0.000 0.427 163 K N 3.715 124.056 120.400 -0.098 0.000 2.402 163 K HA 0.178 4.498 4.320 0.000 0.000 0.285 163 K C -0.243 176.263 176.600 -0.156 0.000 1.054 163 K CA 0.145 56.273 56.287 -0.265 0.000 1.001 163 K CB 0.163 32.399 32.500 -0.440 0.000 0.946 163 K HN 0.568 nan 8.250 nan 0.000 0.473 164 N N 2.631 121.250 118.700 -0.136 0.000 2.640 164 N HA 0.201 4.941 4.740 0.000 0.000 0.262 164 N C -0.112 175.348 175.510 -0.083 0.000 1.174 164 N CA 0.650 53.640 53.050 -0.101 0.000 0.791 164 N CB 0.890 39.319 38.487 -0.097 0.000 1.279 164 N HN 0.756 nan 8.380 nan 0.000 0.535 165 G N 2.161 110.914 108.800 -0.078 0.000 2.566 165 G HA2 -0.298 3.662 3.960 0.000 0.000 0.280 165 G HA3 -0.298 3.662 3.960 0.000 0.000 0.280 165 G C 0.966 175.832 174.900 -0.057 0.000 1.225 165 G CA 0.163 45.227 45.100 -0.060 0.000 0.966 165 G HN 0.878 nan 8.290 nan 0.000 0.560 166 G N -0.282 108.498 108.800 -0.035 0.000 2.598 166 G HA2 0.388 4.348 3.960 0.000 0.000 0.215 166 G HA3 0.388 4.348 3.960 0.000 0.000 0.215 166 G C 0.896 175.799 174.900 0.005 0.000 1.131 166 G CA 1.289 46.377 45.100 -0.020 0.000 0.785 166 G HN 0.718 nan 8.290 nan 0.000 0.539 167 L N -0.883 120.339 121.223 -0.003 0.000 2.347 167 L HA 0.678 5.018 4.340 0.000 0.000 0.268 167 L C -0.306 176.546 176.870 -0.030 0.000 1.019 167 L CA -1.185 53.669 54.840 0.024 0.000 0.806 167 L CB 1.742 43.803 42.059 0.004 0.000 1.339 167 L HN -0.238 nan 8.230 nan 0.000 0.463 168 V N -0.136 119.729 119.914 -0.082 0.000 2.769 168 V HA 0.395 4.515 4.120 0.000 0.000 0.312 168 V C -0.826 175.075 176.094 -0.323 0.000 1.061 168 V CA -0.737 61.436 62.300 -0.211 0.000 0.931 168 V CB 2.022 33.683 31.823 -0.270 0.000 1.010 168 V HN 0.619 nan 8.190 nan 0.000 0.433 169 N N 2.211 120.744 118.700 -0.279 0.000 2.425 169 N HA 0.628 5.368 4.740 0.000 0.000 0.268 169 N C -0.008 175.220 175.510 -0.470 0.000 0.991 169 N CA -0.031 52.819 53.050 -0.334 0.000 0.931 169 N CB 1.878 40.238 38.487 -0.211 0.000 1.130 169 N HN 0.925 nan 8.380 nan 0.000 0.493 170 G N 0.886 109.141 108.800 -0.908 0.000 2.379 170 G HA2 0.460 4.420 3.960 0.000 0.000 0.327 170 G HA3 0.460 4.420 3.960 0.000 0.000 0.327 170 G C -1.677 172.807 174.900 -0.692 0.000 1.145 170 G CA -0.252 43.997 45.100 -1.418 0.000 0.905 170 G HN 0.458 nan 8.290 nan 0.000 0.466 171 Y N 2.111 122.269 120.300 -0.237 0.000 2.373 171 Y HA 0.631 5.181 4.550 0.000 0.000 0.336 171 Y C -1.264 174.790 175.900 0.256 0.000 0.979 171 Y CA -1.174 56.998 58.100 0.120 0.000 1.080 171 Y CB 2.322 40.871 38.460 0.148 0.000 1.190 171 Y HN 0.620 nan 8.280 nan 0.000 0.446 172 V N 6.513 126.444 119.914 0.029 0.000 2.752 172 V HA 0.768 4.888 4.120 0.000 0.000 0.302 172 V C -1.615 174.517 176.094 0.064 0.000 1.133 172 V CA 0.304 62.702 62.300 0.163 0.000 0.919 172 V CB 1.742 33.767 31.823 0.336 0.000 1.026 172 V HN 1.008 nan 8.190 nan 0.000 0.429 173 S N 6.743 122.475 115.700 0.054 0.000 2.627 173 S HA 0.931 5.401 4.470 0.000 0.000 0.283 173 S C -1.524 173.033 174.600 -0.071 0.000 1.127 173 S CA -0.803 57.408 58.200 0.018 0.000 0.863 173 S CB 2.066 65.261 63.200 -0.009 0.000 1.121 173 S HN 1.292 nan 8.310 nan 0.000 0.479 174 L N 1.545 122.628 121.223 -0.233 0.000 2.401 174 L HA 0.852 5.192 4.340 0.000 0.000 0.266 174 L C -1.625 175.088 176.870 -0.261 0.000 0.991 174 L CA -0.510 54.114 54.840 -0.360 0.000 0.818 174 L CB 2.105 43.674 42.059 -0.817 0.000 1.321 174 L HN 0.748 nan 8.230 nan 0.000 0.413 175 V N 3.102 122.896 119.914 -0.200 0.000 2.638 175 V HA 0.765 4.885 4.120 0.000 0.000 0.306 175 V C 0.414 176.413 176.094 -0.159 0.000 1.052 175 V CA -0.498 61.712 62.300 -0.150 0.000 0.885 175 V CB 1.644 33.412 31.823 -0.091 0.000 0.999 175 V HN 0.909 nan 8.190 nan 0.000 0.424 176 G N 1.997 110.700 108.800 -0.162 0.000 2.444 176 G HA2 0.492 4.452 3.960 0.000 0.000 0.268 176 G HA3 0.492 4.452 3.960 0.000 0.000 0.268 176 G C 0.373 175.209 174.900 -0.107 0.000 1.203 176 G CA -0.107 44.898 45.100 -0.158 0.000 0.835 176 G HN 0.544 nan 8.290 nan 0.000 0.543 177 V N 1.317 121.176 119.914 -0.093 0.000 3.001 177 V HA 0.090 4.210 4.120 0.000 0.000 0.228 177 V C 1.682 177.740 176.094 -0.060 0.000 1.204 177 V CA 1.059 63.319 62.300 -0.067 0.000 1.247 177 V CB -0.432 31.357 31.823 -0.057 0.000 1.093 177 V HN 0.837 nan 8.190 nan 0.000 0.504 178 S N 1.075 116.739 115.700 -0.061 0.000 2.560 178 S HA -0.013 4.457 4.470 0.000 0.000 0.284 178 S C 0.679 175.246 174.600 -0.055 0.000 1.327 178 S CA -0.112 58.058 58.200 -0.050 0.000 1.055 178 S CB 0.598 63.771 63.200 -0.046 0.000 0.868 178 S HN 0.387 nan 8.310 nan 0.000 0.506 179 D N 2.198 122.573 120.400 -0.042 0.000 2.149 179 D HA -0.114 4.526 4.640 0.000 0.000 0.198 179 D C 2.274 178.547 176.300 -0.045 0.000 0.990 179 D CA 2.046 56.023 54.000 -0.039 0.000 0.839 179 D CB -0.847 39.938 40.800 -0.025 0.000 0.948 179 D HN 0.916 nan 8.370 nan 0.000 0.460 180 T N -1.726 112.803 114.554 -0.042 0.000 2.788 180 T HA -0.118 4.232 4.350 0.000 0.000 0.268 180 T C 2.154 176.815 174.700 -0.066 0.000 1.044 180 T CA 1.017 63.092 62.100 -0.042 0.000 1.139 180 T CB -0.668 68.181 68.868 -0.032 0.000 0.867 180 T HN -0.010 nan 8.240 nan 0.000 0.454 181 V N 2.641 122.502 119.914 -0.088 0.000 2.379 181 V HA -0.070 4.050 4.120 0.000 0.000 0.245 181 V C 2.478 178.453 176.094 -0.198 0.000 1.044 181 V CA 1.608 63.824 62.300 -0.139 0.000 1.036 181 V CB -0.626 31.111 31.823 -0.144 0.000 0.664 181 V HN 0.536 nan 8.190 nan 0.000 0.453 182 N N -0.134 118.474 118.700 -0.154 0.000 2.550 182 N HA -0.100 4.640 4.740 0.000 0.000 0.186 182 N C 1.630 177.072 175.510 -0.113 0.000 1.110 182 N CA 0.673 53.630 53.050 -0.156 0.000 0.912 182 N CB -0.003 38.431 38.487 -0.088 0.000 0.968 182 N HN 0.598 nan 8.380 nan 0.000 0.448 183 Q N -0.239 119.509 119.800 -0.086 0.000 2.392 183 Q HA 0.229 4.569 4.340 0.000 0.000 0.203 183 Q C 1.763 177.747 176.000 -0.027 0.000 0.917 183 Q CA -0.028 55.753 55.803 -0.038 0.000 0.939 183 Q CB 0.231 28.955 28.738 -0.022 0.000 1.063 183 Q HN 0.382 nan 8.270 nan 0.000 0.516 184 M N -0.272 119.277 119.600 -0.086 0.000 2.149 184 M HA -0.136 4.344 4.480 0.000 0.000 0.261 184 M C 0.545 176.951 176.300 0.177 0.000 1.064 184 M CA 1.304 56.591 55.300 -0.021 0.000 1.102 184 M CB -0.068 32.456 32.600 -0.127 0.000 1.369 184 M HN 0.116 nan 8.290 nan 0.000 0.408 185 F N 0.593 120.468 119.950 -0.125 0.000 2.696 185 F HA 0.095 4.622 4.527 0.000 0.000 0.296 185 F C 2.012 177.764 175.800 -0.080 0.000 1.181 185 F CA 0.345 58.246 58.000 -0.164 0.000 1.411 185 F CB -1.646 37.137 39.000 -0.362 0.000 1.014 185 F HN 0.199 nan 8.300 nan 0.000 0.512 186 T N -3.733 110.896 114.554 0.126 0.000 3.069 186 T HA 0.150 4.500 4.350 0.000 0.000 0.252 186 T C 0.692 175.421 174.700 0.048 0.000 1.053 186 T CA -0.032 62.112 62.100 0.074 0.000 0.964 186 T CB 0.345 69.243 68.868 0.050 0.000 1.005 186 T HN -0.069 nan 8.240 nan 0.000 0.532 187 Q N 0.505 120.337 119.800 0.053 0.000 2.195 187 Q HA 0.571 4.911 4.340 0.000 0.000 0.250 187 Q C 1.348 177.349 176.000 0.001 0.000 0.988 187 Q CA -0.304 55.515 55.803 0.028 0.000 0.911 187 Q CB 1.234 29.993 28.738 0.035 0.000 1.258 187 Q HN 0.330 nan 8.270 nan 0.000 0.475 188 K N -0.020 120.375 120.400 -0.008 0.000 2.288 188 K HA 0.031 4.351 4.320 0.000 0.000 0.201 188 K C 1.017 177.588 176.600 -0.048 0.000 1.048 188 K CA 1.439 57.709 56.287 -0.028 0.000 0.956 188 K CB -0.022 32.468 32.500 -0.017 0.000 0.746 188 K HN 0.681 nan 8.250 nan 0.000 0.461 189 S N -2.655 113.028 115.700 -0.028 0.000 2.579 189 S HA 0.822 5.292 4.470 0.000 0.000 0.272 189 S C -0.754 173.858 174.600 0.019 0.000 1.141 189 S CA -0.187 57.997 58.200 -0.027 0.000 0.843 189 S CB 1.803 64.994 63.200 -0.014 0.000 1.122 189 S HN 1.334 nan 8.310 nan 0.000 0.468 190 A N 0.841 123.687 122.820 0.043 0.000 2.601 190 A HA 0.865 5.185 4.320 0.000 0.000 0.291 190 A C -0.898 176.756 177.584 0.117 0.000 1.075 190 A CA -0.795 51.306 52.037 0.107 0.000 0.671 190 A CB 1.304 20.434 19.000 0.218 0.000 1.277 190 A HN 1.069 nan 8.150 nan 0.000 0.417 191 T N 0.980 115.602 114.554 0.115 0.000 2.916 191 T HA 0.658 5.008 4.350 0.000 0.000 0.298 191 T C -0.903 173.876 174.700 0.132 0.000 1.031 191 T CA -0.136 62.037 62.100 0.123 0.000 0.993 191 T CB 1.011 69.931 68.868 0.086 0.000 1.045 191 T HN 0.523 nan 8.240 nan 0.000 0.454 192 I N 2.470 123.154 120.570 0.190 0.000 2.466 192 I HA 0.438 4.608 4.170 0.000 0.000 0.289 192 I C -0.467 175.809 176.117 0.264 0.000 1.026 192 I CA -0.650 60.770 61.300 0.199 0.000 1.078 192 I CB 2.289 40.401 38.000 0.187 0.000 1.249 192 I HN 0.474 nan 8.210 nan 0.000 0.429 193 Q N 7.667 127.583 119.800 0.193 0.000 2.414 193 Q HA 0.496 4.836 4.340 0.000 0.000 0.256 193 Q C -1.943 174.157 176.000 0.166 0.000 0.974 193 Q CA -0.551 55.355 55.803 0.171 0.000 0.723 193 Q CB 1.455 30.255 28.738 0.103 0.000 1.281 193 Q HN 0.635 nan 8.270 nan 0.000 0.470 194 L N 4.442 125.806 121.223 0.236 0.000 2.307 194 L HA 0.631 4.971 4.340 0.000 0.000 0.282 194 L C -0.062 176.904 176.870 0.159 0.000 1.051 194 L CA -0.658 54.303 54.840 0.200 0.000 0.804 194 L CB 0.998 43.212 42.059 0.258 0.000 1.197 194 L HN 0.536 nan 8.230 nan 0.000 0.431 195 R N 4.115 124.650 120.500 0.058 0.000 2.532 195 R HA 0.704 5.044 4.340 0.000 0.000 0.297 195 R C -1.650 174.519 176.300 -0.218 0.000 0.984 195 R CA -0.855 55.179 56.100 -0.110 0.000 0.884 195 R CB 1.434 31.608 30.300 -0.211 0.000 1.182 195 R HN 0.498 nan 8.270 nan 0.000 0.442 196 L N 3.069 124.155 121.223 -0.229 0.000 2.307 196 L HA 0.543 4.883 4.340 0.000 0.000 0.284 196 L C -0.977 175.666 176.870 -0.377 0.000 1.023 196 L CA -1.180 53.527 54.840 -0.222 0.000 0.810 196 L CB 0.789 42.859 42.059 0.019 0.000 1.231 196 L HN 0.545 nan 8.230 nan 0.000 0.423 197 Y N 1.944 122.165 120.300 -0.132 0.000 2.446 197 Y HA 0.643 5.193 4.550 0.000 0.000 0.338 197 Y C -0.344 175.422 175.900 -0.223 0.000 1.055 197 Y CA -0.523 57.577 58.100 -0.001 0.000 1.101 197 Y CB 1.857 40.339 38.460 0.036 0.000 1.221 197 Y HN 0.291 nan 8.280 nan 0.000 0.460 198 F N 0.818 120.972 119.950 0.340 0.000 2.593 198 F HA 0.384 4.911 4.527 -0.000 0.000 0.320 198 F C -0.136 175.826 175.800 0.271 0.000 1.060 198 F CA -1.123 57.051 58.000 0.290 0.000 0.940 198 F CB 1.500 40.691 39.000 0.319 0.000 1.268 198 F HN 0.523 nan 8.300 nan 0.000 0.475 199 D N -0.963 119.674 120.400 0.396 0.000 2.511 199 D HA 0.179 4.819 4.640 0.000 0.000 0.276 199 D C 1.156 177.641 176.300 0.309 0.000 1.220 199 D CA -0.189 53.964 54.000 0.255 0.000 1.077 199 D CB 0.060 40.958 40.800 0.163 0.000 1.126 199 D HN 0.427 nan 8.370 nan 0.000 0.583 200 S N -0.940 114.873 115.700 0.188 0.000 2.420 200 S HA -0.188 4.282 4.470 0.000 0.000 0.237 200 S C 1.575 176.336 174.600 0.267 0.000 1.023 200 S CA 1.284 59.601 58.200 0.194 0.000 0.991 200 S CB -0.751 62.510 63.200 0.100 0.000 0.792 200 S HN 0.392 nan 8.310 nan 0.000 0.488 201 S N 0.281 116.114 115.700 0.223 0.000 2.548 201 S HA 0.480 4.950 4.470 0.000 0.000 0.215 201 S C 1.422 176.133 174.600 0.186 0.000 0.976 201 S CA 0.292 58.600 58.200 0.179 0.000 0.908 201 S CB 0.217 63.498 63.200 0.134 0.000 0.781 201 S HN 1.123 nan 8.310 nan 0.000 0.519 202 G N 2.366 111.326 108.800 0.267 0.000 2.141 202 G HA2 -0.205 3.755 3.960 0.000 0.000 0.231 202 G HA3 -0.205 3.755 3.960 0.000 0.000 0.231 202 G C -0.327 174.822 174.900 0.415 0.000 0.984 202 G CA -0.490 44.746 45.100 0.227 0.000 0.660 202 G HN 0.452 nan 8.290 nan 0.000 0.525 203 N N 0.162 119.077 118.700 0.359 0.000 2.524 203 N HA 0.458 5.198 4.740 0.000 0.000 0.283 203 N C 0.238 175.896 175.510 0.247 0.000 1.142 203 N CA -0.601 52.624 53.050 0.292 0.000 0.984 203 N CB 1.746 40.331 38.487 0.164 0.000 1.155 203 N HN 0.251 nan 8.380 nan 0.000 0.467 204 L N 1.627 122.895 121.223 0.075 0.000 2.499 204 L HA 0.046 4.386 4.340 0.000 0.000 0.273 204 L C -0.007 176.799 176.870 -0.107 0.000 1.195 204 L CA 0.375 55.067 54.840 -0.246 0.000 0.882 204 L CB 0.013 41.961 42.059 -0.185 0.000 1.133 204 L HN 0.391 nan 8.230 nan 0.000 0.483 205 L N 6.164 127.311 121.223 -0.127 0.000 2.399 205 L HA 0.072 4.412 4.340 0.000 0.000 0.257 205 L C 1.619 178.481 176.870 -0.014 0.000 1.236 205 L CA -0.092 54.737 54.840 -0.018 0.000 1.144 205 L CB -0.277 41.802 42.059 0.033 0.000 1.379 205 L HN 0.861 nan 8.230 nan 0.000 0.414 206 T N -0.281 114.263 114.554 -0.017 0.000 2.822 206 T HA -0.208 4.142 4.350 0.000 0.000 0.270 206 T C 1.340 176.047 174.700 0.011 0.000 1.064 206 T CA 1.803 63.898 62.100 -0.008 0.000 1.131 206 T CB 0.036 68.903 68.868 -0.003 0.000 0.858 206 T HN 0.484 nan 8.240 nan 0.000 0.483 207 D N 0.227 120.635 120.400 0.013 0.000 2.183 207 D HA 0.038 4.678 4.640 0.000 0.000 0.205 207 D C 2.147 178.462 176.300 0.025 0.000 0.962 207 D CA 0.865 54.873 54.000 0.014 0.000 0.849 207 D CB -0.046 40.756 40.800 0.003 0.000 0.978 207 D HN 0.568 nan 8.370 nan 0.000 0.488 208 E N -0.061 120.159 120.200 0.032 0.000 2.299 208 E HA 0.067 4.417 4.350 0.000 0.000 0.193 208 E C 0.327 177.043 176.600 0.192 0.000 0.998 208 E CA 0.196 56.620 56.400 0.040 0.000 0.851 208 E CB 0.424 30.075 29.700 -0.082 0.000 0.795 208 E HN -0.028 nan 8.360 nan 0.000 0.492 209 S N 0.380 116.194 115.700 0.190 0.000 2.646 209 S HA 0.178 4.648 4.470 0.000 0.000 0.276 209 S C 0.472 175.132 174.600 0.099 0.000 1.222 209 S CA -0.672 57.640 58.200 0.187 0.000 1.014 209 S CB 1.210 64.448 63.200 0.064 0.000 0.991 209 S HN 0.106 nan 8.310 nan 0.000 0.533 210 N N -0.024 118.725 118.700 0.080 0.000 2.396 210 N HA 0.040 4.780 4.740 0.000 0.000 0.180 210 N C 0.001 175.536 175.510 0.043 0.000 1.028 210 N CA 0.263 53.351 53.050 0.064 0.000 0.893 210 N CB -0.069 38.463 38.487 0.075 0.000 0.967 210 N HN 0.375 nan 8.380 nan 0.000 0.440 211 L N 1.099 122.343 121.223 0.034 0.000 2.281 211 L HA 0.204 4.544 4.340 0.000 0.000 0.285 211 L C 0.252 177.126 176.870 0.007 0.000 1.074 211 L CA 0.164 55.016 54.840 0.020 0.000 0.817 211 L CB 0.849 42.922 42.059 0.024 0.000 1.168 211 L HN -0.128 nan 8.230 nan 0.000 0.434 212 K N 6.242 126.645 120.400 0.006 0.000 2.373 212 K HA 0.416 4.736 4.320 0.000 0.000 0.202 212 K C -0.593 176.007 176.600 0.001 0.000 1.025 212 K CA 0.269 56.558 56.287 0.003 0.000 1.115 212 K CB 0.181 32.683 32.500 0.004 0.000 0.858 212 K HN 0.540 nan 8.250 nan 0.000 0.525 213 I N 2.017 122.588 120.570 0.001 0.000 2.533 213 I HA 0.253 4.423 4.170 0.000 0.000 0.290 213 I C -2.464 173.662 176.117 0.015 0.000 1.056 213 I CA -2.431 58.872 61.300 0.005 0.000 1.057 213 I CB 2.284 40.283 38.000 -0.002 0.000 1.240 213 I HN -0.231 nan 8.210 nan 0.000 0.423 214 P HA 0.145 nan 4.420 nan 0.000 0.271 214 P C -0.818 176.522 177.300 0.067 0.000 1.238 214 P CA -0.149 62.976 63.100 0.041 0.000 0.794 214 P CB 0.514 32.240 31.700 0.044 0.000 0.959 215 L N 0.862 122.148 121.223 0.105 0.000 2.357 215 L HA 0.442 4.782 4.340 0.000 0.000 0.273 215 L C 0.891 177.827 176.870 0.110 0.000 1.080 215 L CA -0.514 54.406 54.840 0.132 0.000 0.803 215 L CB 0.732 42.897 42.059 0.178 0.000 1.174 215 L HN 0.422 nan 8.230 nan 0.000 0.443 216 K N 1.109 121.602 120.400 0.155 0.000 2.340 216 K HA 0.493 4.813 4.320 0.000 0.000 0.244 216 K C -1.020 175.643 176.600 0.104 0.000 0.973 216 K CA -0.939 55.427 56.287 0.132 0.000 0.828 216 K CB 1.680 34.277 32.500 0.162 0.000 1.226 216 K HN 0.423 nan 8.250 nan 0.000 0.437 217 N N 0.933 119.630 118.700 -0.005 0.000 2.445 217 N HA 0.017 4.757 4.740 0.000 0.000 0.264 217 N C 0.220 175.660 175.510 -0.117 0.000 1.227 217 N CA -0.424 52.545 53.050 -0.135 0.000 0.963 217 N CB 1.230 39.654 38.487 -0.106 0.000 1.188 217 N HN 0.609 nan 8.380 nan 0.000 0.491 218 K N 0.564 120.759 120.400 -0.343 0.000 2.296 218 K HA -0.029 4.291 4.320 0.000 0.000 0.200 218 K C 1.112 177.656 176.600 -0.092 0.000 1.048 218 K CA 0.156 56.252 56.287 -0.318 0.000 0.966 218 K CB 0.001 32.094 32.500 -0.678 0.000 0.754 218 K HN 0.438 nan 8.250 nan 0.000 0.466 230 S N 1.840 117.608 115.700 0.115 0.000 4.175 230 S HA 0.181 4.652 4.470 0.000 0.000 0.193 230 S C 1.171 175.867 174.600 0.161 0.000 1.373 230 S CA -0.060 58.244 58.200 0.174 0.000 0.908 230 S CB 0.383 63.608 63.200 0.041 0.000 1.547 230 S HN 0.642 nan 8.310 nan 0.000 0.440 231 K N 1.819 122.287 120.400 0.113 0.000 2.308 231 K HA 0.232 4.552 4.320 0.000 0.000 0.197 231 K C 2.028 178.594 176.600 -0.057 0.000 1.049 231 K CA 0.605 56.884 56.287 -0.012 0.000 0.991 231 K CB -0.183 32.332 32.500 0.024 0.000 0.836 231 K HN 0.430 nan 8.250 nan 0.000 0.500 232 A N 0.555 123.379 122.820 0.008 0.000 2.076 232 A HA -0.112 4.208 4.320 0.000 0.000 0.220 232 A C 1.452 178.915 177.584 -0.202 0.000 1.160 232 A CA 1.118 53.080 52.037 -0.125 0.000 0.653 232 A CB -0.694 18.180 19.000 -0.210 0.000 0.801 232 A HN 0.384 nan 8.150 nan 0.000 0.455 233 F N -0.793 119.096 119.950 -0.101 0.000 2.710 233 F HA 0.143 4.670 4.527 0.000 0.000 0.298 233 F C 1.237 176.974 175.800 -0.105 0.000 1.137 233 F CA 0.105 58.071 58.000 -0.057 0.000 1.444 233 F CB -0.208 38.764 39.000 -0.046 0.000 1.111 233 F HN 0.056 nan 8.300 nan 0.000 0.580 234 M N 1.045 120.529 119.600 -0.194 0.000 2.207 234 M HA 0.155 4.635 4.480 0.000 0.000 0.311 234 M C -2.318 173.781 176.300 -0.334 0.000 1.127 234 M CA -2.293 52.710 55.300 -0.496 0.000 1.181 234 M CB -0.532 31.313 32.600 -1.259 0.000 1.409 234 M HN -0.269 nan 8.290 nan 0.000 0.461 235 P HA 0.127 nan 4.420 nan 0.000 0.287 235 P C -0.379 176.921 177.300 0.001 0.000 1.281 235 P CA -0.346 62.497 63.100 -0.427 0.000 0.781 235 P CB 0.559 31.895 31.700 -0.607 0.000 0.903 236 S N 2.444 118.167 115.700 0.038 0.000 2.702 236 S HA -0.045 4.425 4.470 0.000 0.000 0.314 236 S C 1.176 175.812 174.600 0.060 0.000 1.244 236 S CA 0.403 58.626 58.200 0.039 0.000 1.058 236 S CB -0.429 62.726 63.200 -0.075 0.000 0.783 236 S HN 0.435 nan 8.310 nan 0.000 0.503 237 T N 4.550 119.181 114.554 0.128 0.000 3.055 237 T HA -0.043 4.307 4.350 0.000 0.000 0.265 237 T C 1.831 176.545 174.700 0.025 0.000 1.111 237 T CA 1.416 63.581 62.100 0.107 0.000 1.118 237 T CB -0.227 68.721 68.868 0.133 0.000 0.909 237 T HN 0.770 nan 8.240 nan 0.000 0.501 238 T N 1.614 116.155 114.554 -0.021 0.000 2.894 238 T HA 0.186 4.536 4.350 0.000 0.000 0.258 238 T C 2.483 177.096 174.700 -0.145 0.000 1.043 238 T CA 0.786 62.852 62.100 -0.058 0.000 1.141 238 T CB -0.338 68.500 68.868 -0.051 0.000 0.873 238 T HN 0.403 nan 8.240 nan 0.000 0.449 239 A N 0.964 123.614 122.820 -0.284 0.000 1.874 239 A HA 0.129 4.449 4.320 0.000 0.000 0.214 239 A C 0.353 177.528 177.584 -0.682 0.000 1.189 239 A CA 0.696 52.374 52.037 -0.599 0.000 0.615 239 A CB -0.432 17.982 19.000 -0.976 0.000 0.830 239 A HN 0.580 nan 8.150 nan 0.000 0.443 240 Y N -0.213 120.046 120.300 -0.069 0.000 2.787 240 Y HA 0.432 4.982 4.550 0.000 0.000 0.352 240 Y C -2.821 172.979 175.900 -0.167 0.000 1.027 240 Y CA -3.699 54.326 58.100 -0.125 0.000 1.219 240 Y CB 0.096 38.445 38.460 -0.185 0.000 1.110 240 Y HN 0.118 nan 8.280 nan 0.000 0.614 241 P HA 0.079 nan 4.420 nan 0.000 0.273 241 P C -0.390 176.857 177.300 -0.089 0.000 1.250 241 P CA -0.079 63.018 63.100 -0.005 0.000 0.793 241 P CB 0.840 32.556 31.700 0.027 0.000 1.011 242 F N 0.128 120.080 119.950 0.004 0.000 2.378 242 F HA 0.361 4.888 4.527 0.000 0.000 0.325 242 F C 1.099 176.904 175.800 0.009 0.000 1.097 242 F CA 0.375 58.377 58.000 0.004 0.000 1.079 242 F CB 0.767 39.759 39.000 -0.013 0.000 1.240 242 F HN 0.242 nan 8.300 nan 0.000 0.519 243 N N -1.169 117.656 118.700 0.208 0.000 2.312 243 N HA 0.399 5.139 4.740 0.000 0.000 0.296 243 N C -1.439 174.133 175.510 0.103 0.000 1.193 243 N CA -0.686 52.436 53.050 0.119 0.000 0.773 243 N CB 1.867 40.402 38.487 0.080 0.000 1.435 243 N HN 0.399 nan 8.380 nan 0.000 0.484 244 T N 2.119 116.715 114.554 0.070 0.000 3.383 244 T HA 0.528 4.878 4.350 0.000 0.000 0.324 244 T C 0.209 174.936 174.700 0.045 0.000 1.822 244 T CA 0.298 62.429 62.100 0.052 0.000 1.424 244 T CB -0.591 68.300 68.868 0.037 0.000 1.093 244 T HN 0.945 nan 8.240 nan 0.000 0.748 248 D N 0.559 121.032 120.400 0.123 0.000 2.581 248 D HA -0.010 4.630 4.640 0.000 0.000 0.238 248 D C 0.789 177.197 176.300 0.181 0.000 1.145 248 D CA 0.862 54.929 54.000 0.112 0.000 0.866 248 D CB 0.948 41.796 40.800 0.080 0.000 1.151 248 D HN 0.144 nan 8.370 nan 0.000 0.500 249 S N 2.995 118.767 115.700 0.120 0.000 2.419 249 S HA -0.179 4.291 4.470 0.000 0.000 0.235 249 S C 1.299 176.006 174.600 0.178 0.000 1.019 249 S CA 0.922 59.185 58.200 0.106 0.000 0.982 249 S CB -0.118 63.091 63.200 0.015 0.000 0.789 249 S HN 0.628 nan 8.310 nan 0.000 0.490 250 E N 1.062 121.353 120.200 0.152 0.000 2.516 250 E HA 0.029 4.379 4.350 0.000 0.000 0.199 250 E C 0.805 177.528 176.600 0.205 0.000 1.069 250 E CA 0.220 56.715 56.400 0.159 0.000 0.876 250 E CB -0.069 29.704 29.700 0.121 0.000 0.843 250 E HN 0.332 nan 8.360 nan 0.000 0.530 251 N N -0.312 118.505 118.700 0.194 0.000 2.336 251 N HA 0.028 4.768 4.740 0.000 0.000 0.189 251 N C -0.731 174.679 175.510 -0.167 0.000 1.113 251 N CA 0.305 53.378 53.050 0.039 0.000 0.858 251 N CB 0.326 38.777 38.487 -0.059 0.000 0.970 251 N HN 0.159 nan 8.380 nan 0.000 0.471 252 Y N 0.210 120.431 120.300 -0.132 0.000 2.361 252 Y HA 0.470 5.020 4.550 0.000 0.000 0.332 252 Y C 0.493 176.234 175.900 -0.264 0.000 1.101 252 Y CA -0.805 57.139 58.100 -0.261 0.000 1.137 252 Y CB 1.497 39.837 38.460 -0.200 0.000 1.207 252 Y HN -0.246 nan 8.280 nan 0.000 0.463 253 I N 2.995 123.402 120.570 -0.273 0.000 2.412 253 I HA 0.360 4.530 4.170 0.000 0.000 0.296 253 I C -0.779 175.145 176.117 -0.321 0.000 0.987 253 I CA -0.638 60.562 61.300 -0.167 0.000 1.180 253 I CB 1.387 39.311 38.000 -0.127 0.000 1.340 253 I HN 0.636 nan 8.210 nan 0.000 0.455 254 H N 2.461 121.557 119.070 0.043 0.000 2.747 254 H HA 0.846 5.402 4.556 0.000 0.000 0.371 254 H C 0.051 175.377 175.328 -0.003 0.000 1.161 254 H CA -0.435 55.597 56.048 -0.026 0.000 1.167 254 H CB 2.284 32.025 29.762 -0.035 0.000 1.732 254 H HN 0.808 nan 8.280 nan 0.000 0.544 255 G N 0.311 109.087 108.800 -0.040 0.000 2.427 255 G HA2 0.444 4.404 3.960 0.000 0.000 0.306 255 G HA3 0.444 4.404 3.960 0.000 0.000 0.306 255 G C -1.818 172.905 174.900 -0.295 0.000 1.280 255 G CA -0.707 44.333 45.100 -0.100 0.000 0.837 255 G HN 0.521 nan 8.290 nan 0.000 0.482 256 I N 0.956 121.364 120.570 -0.271 0.000 2.534 256 I HA 0.359 4.529 4.170 0.000 0.000 0.286 256 I C 0.376 176.212 176.117 -0.469 0.000 1.094 256 I CA -0.803 60.276 61.300 -0.370 0.000 1.055 256 I CB 1.694 39.523 38.000 -0.285 0.000 1.225 256 I HN 0.908 nan 8.210 nan 0.000 0.435 257 C N 3.876 122.878 119.300 -0.498 0.000 2.547 257 C HA 0.778 5.238 4.460 0.000 0.000 0.411 257 C C -0.681 173.929 174.990 -0.634 0.000 1.424 257 C CA -0.740 58.051 59.018 -0.377 0.000 1.848 257 C CB 1.024 28.763 27.740 -0.001 0.000 2.062 257 C HN 0.630 nan 8.230 nan 0.000 0.504 258 Y N -1.431 118.924 120.300 0.091 0.000 2.545 258 Y HA 0.571 5.121 4.550 -0.000 0.000 0.348 258 Y C -0.646 175.339 175.900 0.141 0.000 1.002 258 Y CA -0.673 57.483 58.100 0.093 0.000 1.039 258 Y CB 1.425 39.913 38.460 0.046 0.000 1.271 258 Y HN 0.822 nan 8.280 nan 0.000 0.467 259 Y N 2.782 123.187 120.300 0.175 0.000 2.364 259 Y HA 0.637 5.187 4.550 -0.000 0.000 0.340 259 Y C -1.048 174.906 175.900 0.091 0.000 0.975 259 Y CA -1.437 56.743 58.100 0.133 0.000 1.089 259 Y CB 1.137 39.688 38.460 0.153 0.000 1.192 259 Y HN 0.610 nan 8.280 nan 0.000 0.454 260 M N 6.338 125.548 119.600 -0.649 0.000 2.108 260 M HA 0.222 4.702 4.480 0.000 0.000 0.354 260 M C 0.296 176.070 176.300 -0.876 0.000 1.229 260 M CA -0.691 54.276 55.300 -0.556 0.000 1.081 260 M CB 1.159 33.565 32.600 -0.324 0.000 1.606 260 M HN 0.853 nan 8.290 nan 0.000 0.467 261 T N -0.350 113.914 114.554 -0.482 0.000 2.855 261 T HA 0.080 4.430 4.350 0.000 0.000 0.314 261 T C 1.261 175.798 174.700 -0.271 0.000 1.077 261 T CA -0.155 61.779 62.100 -0.277 0.000 1.095 261 T CB 0.790 69.432 68.868 -0.376 0.000 0.987 261 T HN 0.794 nan 8.240 nan 0.000 0.546 262 S N 1.913 117.598 115.700 -0.025 0.000 2.387 262 S HA -0.125 4.345 4.470 0.000 0.000 0.226 262 S C 1.857 176.484 174.600 0.045 0.000 1.026 262 S CA 1.030 59.259 58.200 0.050 0.000 0.972 262 S CB -1.074 62.240 63.200 0.191 0.000 0.814 262 S HN 0.964 nan 8.310 nan 0.000 0.477 263 Y N 2.729 123.042 120.300 0.022 0.000 2.201 263 Y HA 0.268 4.818 4.550 -0.000 0.000 0.292 263 Y C 1.803 177.705 175.900 0.004 0.000 1.119 263 Y CA 0.745 58.854 58.100 0.015 0.000 1.127 263 Y CB -0.589 37.885 38.460 0.024 0.000 1.019 263 Y HN 0.407 nan 8.280 nan 0.000 0.514 264 D N -1.847 118.271 120.400 -0.470 0.000 2.469 264 D HA 0.100 4.740 4.640 0.000 0.000 0.213 264 D C 0.639 176.788 176.300 -0.252 0.000 1.135 264 D CA -0.199 53.654 54.000 -0.244 0.000 0.834 264 D CB 0.107 40.826 40.800 -0.134 0.000 1.009 264 D HN 0.098 nan 8.370 nan 0.000 0.507 265 R N -0.017 120.292 120.500 -0.318 0.000 3.994 265 R HA -0.152 4.188 4.340 0.000 0.000 0.403 265 R C 0.164 176.339 176.300 -0.209 0.000 1.126 265 R CA 0.972 56.932 56.100 -0.233 0.000 1.143 265 R CB -3.321 26.890 30.300 -0.147 0.000 1.695 265 R HN 0.575 nan 8.270 nan 0.000 0.555 266 S N 0.381 115.942 115.700 -0.231 0.000 2.569 266 S HA 0.285 4.755 4.470 0.000 0.000 0.274 266 S C 0.597 175.131 174.600 -0.111 0.000 1.353 266 S CA -0.564 57.548 58.200 -0.146 0.000 1.023 266 S CB 0.936 64.063 63.200 -0.121 0.000 0.876 266 S HN 0.163 nan 8.310 nan 0.000 0.540 267 L N 1.772 122.957 121.223 -0.063 0.000 2.334 267 L HA 0.560 4.900 4.340 0.000 0.000 0.277 267 L C -0.377 176.544 176.870 0.085 0.000 1.075 267 L CA -0.178 54.657 54.840 -0.008 0.000 0.804 267 L CB 1.533 43.543 42.059 -0.082 0.000 1.174 267 L HN 0.677 nan 8.230 nan 0.000 0.438 268 V N 3.610 123.636 119.914 0.187 0.000 2.447 268 V HA 0.369 4.489 4.120 0.000 0.000 0.292 268 V C -2.363 173.849 176.094 0.197 0.000 1.021 268 V CA -1.728 60.675 62.300 0.172 0.000 0.850 268 V CB 1.634 33.546 31.823 0.148 0.000 1.005 268 V HN 0.610 nan 8.190 nan 0.000 0.426 269 P HA 0.217 nan 4.420 nan 0.000 0.266 269 P C -0.686 176.550 177.300 -0.107 0.000 1.215 269 P CA 0.317 63.417 63.100 0.000 0.000 0.763 269 P CB 0.425 32.145 31.700 0.034 0.000 0.806 270 L N 4.089 125.200 121.223 -0.187 0.000 2.307 270 L HA 0.366 4.706 4.340 0.000 0.000 0.284 270 L C 0.374 177.160 176.870 -0.140 0.000 1.023 270 L CA -0.793 53.993 54.840 -0.089 0.000 0.810 270 L CB 1.297 43.397 42.059 0.068 0.000 1.231 270 L HN 0.199 nan 8.230 nan 0.000 0.423 271 N N 3.251 121.895 118.700 -0.094 0.000 2.415 271 N HA 0.311 5.051 4.740 0.000 0.000 0.246 271 N C -0.622 174.773 175.510 -0.191 0.000 1.078 271 N CA -0.217 52.751 53.050 -0.137 0.000 0.942 271 N CB 0.880 39.316 38.487 -0.085 0.000 1.140 271 N HN 0.363 nan 8.380 nan 0.000 0.501 272 I N 1.670 122.013 120.570 -0.379 0.000 2.385 272 I HA 0.479 4.649 4.170 0.000 0.000 0.294 272 I C -0.454 175.347 176.117 -0.527 0.000 0.988 272 I CA -0.338 60.582 61.300 -0.634 0.000 1.265 272 I CB 0.796 38.181 38.000 -1.025 0.000 1.388 272 I HN 0.507 nan 8.210 nan 0.000 0.480 273 S N 7.292 122.705 115.700 -0.477 0.000 2.619 273 S HA 0.669 5.139 4.470 0.000 0.000 0.280 273 S C -0.832 173.479 174.600 -0.482 0.000 1.150 273 S CA -0.766 57.175 58.200 -0.431 0.000 0.978 273 S CB 0.792 63.840 63.200 -0.253 0.000 1.041 273 S HN 0.493 nan 8.310 nan 0.000 0.485 274 I N 3.578 123.823 120.570 -0.541 0.000 2.330 274 I HA 0.364 4.534 4.170 0.000 0.000 0.289 274 I C -0.130 175.584 176.117 -0.672 0.000 1.001 274 I CA -0.543 60.351 61.300 -0.676 0.000 1.193 274 I CB 1.660 39.173 38.000 -0.812 0.000 1.345 274 I HN 0.587 nan 8.210 nan 0.000 0.461 275 M N 7.488 126.659 119.600 -0.716 0.000 2.113 275 M HA 0.456 4.936 4.480 0.000 0.000 0.352 275 M C -1.280 174.620 176.300 -0.666 0.000 1.170 275 M CA -0.584 54.206 55.300 -0.850 0.000 1.053 275 M CB 0.920 32.954 32.600 -0.944 0.000 1.601 275 M HN 0.494 nan 8.290 nan 0.000 0.459 276 L N 6.490 127.327 121.223 -0.643 0.000 2.264 276 L HA 0.350 4.690 4.340 0.000 0.000 0.289 276 L C 0.543 177.128 176.870 -0.474 0.000 1.044 276 L CA -0.667 53.840 54.840 -0.555 0.000 0.807 276 L CB 0.659 42.277 42.059 -0.736 0.000 1.192 276 L HN 0.917 nan 8.230 nan 0.000 0.425 277 N N 1.752 120.176 118.700 -0.460 0.000 1.156 277 N HA -0.429 4.311 4.740 0.000 0.000 0.125 277 N C 1.151 176.245 175.510 -0.692 0.000 0.726 277 N CA 1.398 53.967 53.050 -0.801 0.000 0.887 277 N CB -0.889 36.913 38.487 -1.141 0.000 1.163 277 N HN 0.877 nan 8.380 nan 0.000 0.564 278 S N -1.315 113.919 115.700 -0.777 0.000 1.480 278 S HA -0.262 4.208 4.470 0.000 0.000 0.244 278 S C -0.228 174.338 174.600 -0.057 0.000 0.702 278 S CA 1.976 59.989 58.200 -0.312 0.000 1.288 278 S CB -0.687 62.379 63.200 -0.224 0.000 1.411 278 S HN 0.705 nan 8.310 nan 0.000 0.505 279 R N 1.535 122.052 120.500 0.027 0.000 2.664 279 R HA 0.725 5.065 4.340 0.000 0.000 0.286 279 R C -0.220 176.358 176.300 0.462 0.000 0.967 279 R CA 0.119 56.358 56.100 0.232 0.000 0.933 279 R CB 1.345 31.733 30.300 0.148 0.000 1.146 279 R HN 0.509 nan 8.270 nan 0.000 0.468 280 T N 0.995 115.763 114.554 0.356 0.000 2.909 280 T HA 0.567 4.917 4.350 0.000 0.000 0.299 280 T C 0.535 175.253 174.700 0.030 0.000 1.073 280 T CA -0.670 61.560 62.100 0.217 0.000 0.999 280 T CB 0.790 69.629 68.868 -0.047 0.000 1.098 280 T HN 0.641 nan 8.240 nan 0.000 0.477 281 I N 0.708 121.204 120.570 -0.123 0.000 4.225 281 I HA 0.565 4.735 4.170 0.000 0.000 0.327 281 I C 0.119 176.130 176.117 -0.177 0.000 1.422 281 I CA -0.544 60.665 61.300 -0.152 0.000 1.150 281 I CB 0.603 38.485 38.000 -0.197 0.000 1.192 281 I HN 0.391 nan 8.210 nan 0.000 0.440 282 S N 0.386 115.972 115.700 -0.189 0.000 2.570 282 S HA 0.358 4.828 4.470 0.000 0.000 0.270 282 S C 0.815 175.334 174.600 -0.135 0.000 1.149 282 S CA 0.194 58.302 58.200 -0.154 0.000 0.837 282 S CB 1.737 64.831 63.200 -0.177 0.000 1.124 282 S HN 0.330 nan 8.310 nan 0.000 0.465 283 S N 2.406 118.045 115.700 -0.103 0.000 2.447 283 S HA -0.055 4.415 4.470 0.000 0.000 0.233 283 S C 1.154 175.699 174.600 -0.092 0.000 1.006 283 S CA 0.879 59.023 58.200 -0.095 0.000 0.957 283 S CB -0.499 62.660 63.200 -0.068 0.000 0.773 283 S HN 0.665 nan 8.310 nan 0.000 0.507 284 N N 1.522 120.173 118.700 -0.081 0.000 2.300 284 N HA 0.094 4.834 4.740 0.000 0.000 0.179 284 N C 0.236 175.722 175.510 -0.040 0.000 1.016 284 N CA 0.379 53.400 53.050 -0.049 0.000 0.876 284 N CB -0.476 37.992 38.487 -0.032 0.000 0.979 284 N HN 0.297 nan 8.380 nan 0.000 0.432 285 V N 1.305 121.173 119.914 -0.076 0.000 2.599 285 V HA 0.188 4.308 4.120 0.000 0.000 0.300 285 V C 1.110 177.128 176.094 -0.127 0.000 1.034 285 V CA 0.304 62.589 62.300 -0.024 0.000 1.115 285 V CB 1.124 32.926 31.823 -0.034 0.000 0.934 285 V HN 0.253 nan 8.190 nan 0.000 0.485 286 A N 3.849 126.653 122.820 -0.027 0.000 2.340 286 A HA 0.503 4.823 4.320 0.000 0.000 0.213 286 A C 0.032 177.353 177.584 -0.439 0.000 1.299 286 A CA 0.191 52.050 52.037 -0.296 0.000 0.994 286 A CB 0.532 19.416 19.000 -0.193 0.000 1.132 286 A HN 0.688 nan 8.150 nan 0.000 0.519 287 Y N -1.498 119.049 120.300 0.411 0.000 2.552 287 Y HA 0.650 5.200 4.550 0.000 0.000 0.337 287 Y C -0.186 176.038 175.900 0.539 0.000 1.094 287 Y CA -0.698 57.679 58.100 0.461 0.000 1.028 287 Y CB 1.885 40.472 38.460 0.212 0.000 1.321 287 Y HN 0.255 nan 8.280 nan 0.000 0.456 288 A N 2.855 125.957 122.820 0.470 0.000 2.455 288 A HA 0.892 5.212 4.320 0.000 0.000 0.300 288 A C -1.694 175.887 177.584 -0.005 0.000 1.040 288 A CA -0.576 51.608 52.037 0.246 0.000 0.697 288 A CB 1.031 20.153 19.000 0.204 0.000 1.265 288 A HN 0.650 nan 8.150 nan 0.000 0.407 289 I N 1.642 122.195 120.570 -0.028 0.000 2.478 289 I HA 0.379 4.549 4.170 0.000 0.000 0.287 289 I C -0.384 175.541 176.117 -0.320 0.000 1.042 289 I CA -0.245 60.925 61.300 -0.217 0.000 1.067 289 I CB 2.129 40.091 38.000 -0.063 0.000 1.233 289 I HN 0.809 nan 8.210 nan 0.000 0.431 290 Q N 6.949 126.460 119.800 -0.482 0.000 2.381 290 Q HA 0.473 4.814 4.340 0.000 0.000 0.263 290 Q C -1.769 173.942 176.000 -0.481 0.000 1.030 290 Q CA -0.564 55.020 55.803 -0.364 0.000 0.772 290 Q CB 1.120 29.680 28.738 -0.296 0.000 1.232 290 Q HN 0.486 nan 8.270 nan 0.000 0.476 291 F N 2.236 122.047 119.950 -0.231 0.000 2.411 291 F HA 0.316 4.843 4.527 0.000 0.000 0.350 291 F C 0.418 176.002 175.800 -0.360 0.000 1.114 291 F CA -0.416 57.342 58.000 -0.403 0.000 1.135 291 F CB 1.241 39.994 39.000 -0.412 0.000 1.120 291 F HN 0.508 nan 8.300 nan 0.000 0.495 292 E N 4.707 124.708 120.200 -0.331 0.000 2.279 292 E HA 0.163 4.513 4.350 0.000 0.000 0.252 292 E C -1.369 175.086 176.600 -0.241 0.000 0.894 292 E CA -0.545 55.764 56.400 -0.151 0.000 0.785 292 E CB 0.905 30.561 29.700 -0.073 0.000 1.237 292 E HN 0.556 nan 8.360 nan 0.000 0.418 293 W N 2.808 124.118 121.300 0.016 0.000 2.375 293 W HA 0.398 5.058 4.660 -0.000 0.000 0.336 293 W C 0.333 176.856 176.519 0.007 0.000 1.160 293 W CA -0.681 56.661 57.345 -0.005 0.000 1.266 293 W CB 1.486 30.960 29.460 0.025 0.000 1.195 293 W HN 0.443 nan 8.180 nan 0.000 0.599 294 N N 2.473 121.292 118.700 0.199 0.000 2.478 294 N HA 0.184 4.924 4.740 0.000 0.000 0.291 294 N C -1.895 173.637 175.510 0.037 0.000 1.090 294 N CA -0.519 52.594 53.050 0.104 0.000 0.911 294 N CB 2.107 40.617 38.487 0.039 0.000 1.546 294 N HN 0.215 nan 8.380 nan 0.000 0.500 295 L N 3.199 124.427 121.223 0.007 0.000 2.334 295 L HA 0.550 4.890 4.340 0.000 0.000 0.277 295 L C -0.300 176.517 176.870 -0.089 0.000 1.075 295 L CA -0.005 54.757 54.840 -0.131 0.000 0.804 295 L CB 0.570 42.436 42.059 -0.322 0.000 1.174 295 L HN 0.692 nan 8.230 nan 0.000 0.438 296 N N 3.855 122.493 118.700 -0.102 0.000 2.932 296 N HA 0.588 5.328 4.740 0.000 0.000 0.242 296 N C -1.741 173.731 175.510 -0.063 0.000 1.351 296 N CA -0.100 52.910 53.050 -0.067 0.000 0.785 296 N CB 0.746 39.206 38.487 -0.045 0.000 1.501 296 N HN 0.877 nan 8.380 nan 0.000 0.584 297 A N 1.394 124.175 122.820 -0.065 0.000 2.387 297 A HA 0.715 5.035 4.320 0.000 0.000 0.298 297 A C 0.923 178.490 177.584 -0.028 0.000 1.165 297 A CA -0.041 51.968 52.037 -0.047 0.000 0.814 297 A CB 0.977 19.942 19.000 -0.058 0.000 1.357 297 A HN 0.572 nan 8.150 nan 0.000 0.443 298 K N -0.124 120.267 120.400 -0.015 0.000 2.148 298 K HA 0.118 4.438 4.320 0.000 0.000 0.204 298 K C 0.547 177.145 176.600 -0.005 0.000 1.050 298 K CA 1.988 58.271 56.287 -0.007 0.000 0.942 298 K CB -0.650 31.850 32.500 -0.000 0.000 0.724 298 K HN 0.947 nan 8.250 nan 0.000 0.446 299 E N -0.922 119.276 120.200 -0.003 0.000 2.413 299 E HA 0.402 4.752 4.350 0.000 0.000 0.277 299 E C -0.792 175.807 176.600 -0.001 0.000 0.958 299 E CA -0.529 55.872 56.400 0.002 0.000 0.779 299 E CB 1.478 31.186 29.700 0.013 0.000 1.278 299 E HN 0.102 nan 8.360 nan 0.000 0.456 300 S N 1.171 116.873 115.700 0.002 0.000 2.549 300 S HA 0.086 4.556 4.470 0.000 0.000 0.286 300 S C -1.729 172.895 174.600 0.039 0.000 1.314 300 S CA -0.694 57.507 58.200 0.002 0.000 1.062 300 S CB 0.480 63.690 63.200 0.017 0.000 0.865 300 S HN 0.475 nan 8.310 nan 0.000 0.498 301 P HA 0.046 nan 4.420 nan 0.000 0.217 301 P C 0.156 177.618 177.300 0.271 0.000 1.151 301 P CA 1.212 64.390 63.100 0.131 0.000 0.828 301 P CB 0.155 31.866 31.700 0.018 0.000 0.788 302 E N -1.432 118.890 120.200 0.203 0.000 2.263 302 E HA 0.285 4.635 4.350 0.000 0.000 0.264 302 E C 0.520 177.179 176.600 0.098 0.000 0.923 302 E CA -0.204 56.325 56.400 0.214 0.000 0.802 302 E CB 1.573 31.410 29.700 0.229 0.000 1.228 302 E HN -0.047 nan 8.360 nan 0.000 0.417 303 S N 0.227 115.957 115.700 0.049 0.000 2.512 303 S HA 0.156 4.626 4.470 0.000 0.000 0.216 303 S C 0.624 175.235 174.600 0.018 0.000 1.006 303 S CA -0.104 58.100 58.200 0.006 0.000 0.915 303 S CB 0.336 63.506 63.200 -0.049 0.000 0.824 303 S HN 0.360 nan 8.310 nan 0.000 0.497 304 N N 0.428 119.153 118.700 0.042 0.000 3.102 304 N HA 0.477 5.217 4.740 0.000 0.000 0.299 304 N C -1.361 174.182 175.510 0.054 0.000 1.482 304 N CA -0.995 52.078 53.050 0.037 0.000 0.785 304 N CB 1.230 39.733 38.487 0.028 0.000 1.680 304 N HN 0.129 nan 8.380 nan 0.000 0.594 305 I N 1.236 121.828 120.570 0.036 0.000 2.618 305 I HA 0.310 4.480 4.170 0.000 0.000 0.284 305 I C 0.241 176.388 176.117 0.050 0.000 1.146 305 I CA 0.089 61.406 61.300 0.029 0.000 1.425 305 I CB 0.329 38.336 38.000 0.011 0.000 1.383 305 I HN 0.458 nan 8.210 nan 0.000 0.562 306 A N 4.194 127.049 122.820 0.058 0.000 2.488 306 A HA 0.511 4.831 4.320 0.000 0.000 0.298 306 A C -0.198 177.426 177.584 0.066 0.000 1.044 306 A CA -0.633 51.460 52.037 0.094 0.000 0.693 306 A CB 1.076 20.191 19.000 0.193 0.000 1.272 306 A HN 0.643 nan 8.150 nan 0.000 0.402 307 T N 2.643 117.228 114.554 0.051 0.000 2.738 307 T HA 0.155 4.505 4.350 0.000 0.000 0.277 307 T C 0.407 175.143 174.700 0.060 0.000 0.981 307 T CA 0.546 62.657 62.100 0.018 0.000 1.211 307 T CB -0.590 68.283 68.868 0.008 0.000 0.932 307 T HN 0.581 nan 8.240 nan 0.000 0.522 308 L N 5.314 126.507 121.223 -0.049 0.000 2.410 308 L HA 0.401 4.741 4.340 0.000 0.000 0.273 308 L C 0.344 177.198 176.870 -0.027 0.000 1.144 308 L CA -0.074 54.707 54.840 -0.097 0.000 0.863 308 L CB 0.404 42.167 42.059 -0.493 0.000 1.140 308 L HN 0.828 nan 8.230 nan 0.000 0.463 309 T N 0.194 114.838 114.554 0.150 0.000 3.011 309 T HA 0.392 4.742 4.350 0.000 0.000 0.303 309 T C -0.248 174.516 174.700 0.107 0.000 0.997 309 T CA -0.481 61.646 62.100 0.044 0.000 1.007 309 T CB 1.360 70.238 68.868 0.018 0.000 1.017 309 T HN 0.665 nan 8.240 nan 0.000 0.443 310 T N 0.751 115.276 114.554 -0.049 0.000 2.837 310 T HA 0.562 4.913 4.350 0.000 0.000 0.285 310 T C 0.559 175.284 174.700 0.041 0.000 0.984 310 T CA -0.541 61.553 62.100 -0.009 0.000 1.049 310 T CB 1.184 69.889 68.868 -0.272 0.000 0.947 310 T HN 0.953 nan 8.240 nan 0.000 0.472 311 S N 4.177 119.942 115.700 0.108 0.000 2.563 311 S HA 0.193 4.663 4.470 0.000 0.000 0.284 311 S C -2.313 172.311 174.600 0.039 0.000 1.331 311 S CA -0.919 57.337 58.200 0.094 0.000 1.047 311 S CB -0.641 62.661 63.200 0.171 0.000 0.859 311 S HN 0.661 nan 8.310 nan 0.000 0.514 312 P HA 0.118 nan 4.420 nan 0.000 0.261 312 P C -1.044 175.990 177.300 -0.443 0.000 1.183 312 P CA 0.231 63.148 63.100 -0.305 0.000 0.761 312 P CB -0.083 31.481 31.700 -0.228 0.000 0.785 313 F N 5.917 125.584 119.950 -0.473 0.000 2.427 313 F HA 0.510 5.037 4.527 0.000 0.000 0.348 313 F C -1.110 174.540 175.800 -0.250 0.000 1.125 313 F CA -1.473 56.271 58.000 -0.426 0.000 0.989 313 F CB 0.381 39.333 39.000 -0.080 0.000 1.165 313 F HN 0.116 nan 8.300 nan 0.000 0.442 314 F N 7.234 126.869 119.950 -0.524 0.000 2.379 314 F HA 0.639 5.166 4.527 0.000 0.000 0.332 314 F C -0.273 175.107 175.800 -0.700 0.000 1.096 314 F CA -0.848 56.856 58.000 -0.492 0.000 1.105 314 F CB 0.872 39.732 39.000 -0.232 0.000 1.189 314 F HN 0.475 nan 8.300 nan 0.000 0.515 315 F N -1.413 118.338 119.950 -0.332 0.000 2.923 315 F HA 0.871 5.398 4.527 0.000 0.000 0.323 315 F C -1.148 174.547 175.800 -0.174 0.000 1.189 315 F CA -1.340 56.480 58.000 -0.300 0.000 0.930 315 F CB 1.585 40.404 39.000 -0.302 0.000 1.414 315 F HN 0.296 nan 8.300 nan 0.000 0.496 316 S N -0.156 115.608 115.700 0.108 0.000 2.542 316 S HA 0.611 5.081 4.470 0.000 0.000 0.276 316 S C -2.102 172.564 174.600 0.110 0.000 1.148 316 S CA -0.737 57.428 58.200 -0.057 0.000 0.886 316 S CB 1.638 64.804 63.200 -0.055 0.000 1.109 316 S HN 0.966 nan 8.310 nan 0.000 0.458 317 Y N -0.426 119.981 120.300 0.178 0.000 2.609 317 Y HA 0.759 5.309 4.550 -0.000 0.000 0.342 317 Y C -0.842 175.196 175.900 0.230 0.000 1.058 317 Y CA -1.896 56.328 58.100 0.206 0.000 1.055 317 Y CB 0.153 38.660 38.460 0.078 0.000 1.292 317 Y HN 0.550 nan 8.280 nan 0.000 0.476 318 I N 4.384 125.326 120.570 0.621 0.000 2.533 318 I HA 0.232 4.402 4.170 0.000 0.000 0.284 318 I C 0.559 176.864 176.117 0.314 0.000 1.109 318 I CA -0.148 61.338 61.300 0.310 0.000 1.412 318 I CB 0.443 38.474 38.000 0.052 0.000 1.396 318 I HN 0.743 nan 8.210 nan 0.000 0.543 319 R N 4.460 125.085 120.500 0.209 0.000 2.691 319 R HA 0.534 4.874 4.340 0.000 0.000 0.259 319 R C -0.464 175.854 176.300 0.029 0.000 1.048 319 R CA -0.863 55.323 56.100 0.144 0.000 1.086 319 R CB 1.078 31.455 30.300 0.128 0.000 1.166 319 R HN 0.375 nan 8.270 nan 0.000 0.526 320 E N 0.744 120.936 120.200 -0.012 0.000 2.373 320 E HA 0.077 4.427 4.350 0.000 0.000 0.263 320 E C -0.746 175.839 176.600 -0.024 0.000 1.073 320 E CA -0.119 56.276 56.400 -0.007 0.000 0.894 320 E CB 0.717 30.404 29.700 -0.021 0.000 1.008 320 E HN 0.452 nan 8.360 nan 0.000 0.420 321 D N 0.000 120.398 120.400 -0.003 0.000 6.856 321 D HA 0.000 4.640 4.640 0.000 0.000 0.175 321 D CA 0.000 53.992 54.000 -0.013 0.000 0.868 321 D CB 0.000 40.799 40.800 -0.001 0.000 0.688 321 D HN 0.000 nan 8.370 nan 0.000 0.683