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 1nhe_1_B DATA FIRST_RESID 131 DATA SEQUENCE LTAcPEESPL LVGPXLIEFN IPVDLKLVEQ QNPKVKLGGR YTPXDcISPH DATA SEQUENCE KVAIIIPFRN RQEHLKYWLY YLHPILQRQQ LDYGIYVINQ AGESXFNRAK DATA SEQUENCE LLNVGFKEAL KDYDYNcFVF SDVDLIPXND HNTYRcFSQP RHISVAXDKF DATA SEQUENCE GFSLPYVQYF GGVSALSKQQ FLSINGFPNN YWGWGGEDDD IYNRLAFRGX DATA SEQUENCE SVSRPNAVIG KCRXIRHSRD KKNEPNPQRF DRIAHTKETX LSDGLNSLTY DATA SEQUENCE XVLEVQRYPL YTKITVDIGT PS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 131 L HA 0.000 nan 4.340 nan 0.000 0.249 131 L C 0.000 176.864 176.870 -0.010 0.000 1.165 131 L CA 0.000 54.834 54.840 -0.011 0.000 0.813 131 L CB 0.000 42.053 42.059 -0.010 0.000 0.961 132 T N 2.485 117.035 114.554 -0.007 0.000 2.856 132 T HA 0.706 5.061 4.350 0.009 0.000 0.292 132 T C 0.608 175.303 174.700 -0.009 0.000 0.980 132 T CA 0.574 62.671 62.100 -0.006 0.000 1.091 132 T CB 1.416 70.283 68.868 -0.001 0.000 0.936 132 T HN 0.421 nan 8.240 nan 0.000 0.503 133 A N 2.411 125.223 122.820 -0.014 0.000 2.477 133 A HA 0.314 4.640 4.320 0.009 0.000 0.246 133 A C 0.841 178.415 177.584 -0.016 0.000 1.078 133 A CA -0.532 51.490 52.037 -0.023 0.000 0.770 133 A CB -0.303 18.680 19.000 -0.030 0.000 1.011 133 A HN 1.009 nan 8.150 nan 0.000 0.494 134 c N 3.770 122.358 118.600 -0.021 0.000 2.689 134 c HA 0.374 4.949 4.570 0.009 0.000 0.409 134 c C -1.243 172.846 174.090 -0.001 0.000 1.293 134 c CA -0.469 55.859 56.329 -0.001 0.000 2.136 134 c CB -0.416 42.101 42.510 0.012 0.000 2.719 134 c HN 0.786 nan 8.230 nan 0.000 0.644 135 P HA 0.115 nan 4.420 nan 0.000 0.272 135 P C 0.491 177.810 177.300 0.033 0.000 1.230 135 P CA 0.126 63.239 63.100 0.022 0.000 0.788 135 P CB 0.549 32.265 31.700 0.028 0.000 0.949 136 E N 0.502 120.723 120.200 0.036 0.000 2.097 136 E HA -0.188 4.168 4.350 0.009 0.000 0.196 136 E C 0.667 177.313 176.600 0.077 0.000 1.000 136 E CA 1.550 57.983 56.400 0.054 0.000 0.804 136 E CB 0.041 29.771 29.700 0.050 0.000 0.740 136 E HN 0.649 nan 8.360 nan 0.000 0.454 137 E N 0.318 120.561 120.200 0.071 0.000 2.238 137 E HA 0.261 4.616 4.350 0.009 0.000 0.267 137 E C -1.054 175.581 176.600 0.060 0.000 0.887 137 E CA -0.381 56.068 56.400 0.082 0.000 0.769 137 E CB 1.697 31.457 29.700 0.100 0.000 1.187 137 E HN -0.100 nan 8.360 nan 0.000 0.416 138 S N 3.763 119.490 115.700 0.045 0.000 2.545 138 S HA 0.261 4.737 4.470 0.009 0.000 0.275 138 S C -1.545 173.061 174.600 0.010 0.000 1.299 138 S CA -1.304 56.911 58.200 0.024 0.000 1.048 138 S CB 0.980 64.185 63.200 0.008 0.000 0.938 138 S HN 0.536 nan 8.310 nan 0.000 0.496 139 P HA 0.093 nan 4.420 nan 0.000 0.241 139 P C 0.806 178.102 177.300 -0.007 0.000 1.191 139 P CA 0.433 63.539 63.100 0.010 0.000 0.771 139 P CB 0.036 31.746 31.700 0.016 0.000 0.929 140 L N -1.521 119.689 121.223 -0.022 0.000 2.529 140 L HA 0.101 4.447 4.340 0.009 0.000 0.223 140 L C 0.754 177.578 176.870 -0.076 0.000 1.113 140 L CA -0.388 54.428 54.840 -0.040 0.000 0.861 140 L CB -0.548 41.489 42.059 -0.037 0.000 1.012 140 L HN -0.097 nan 8.230 nan 0.000 0.461 141 L N 0.140 121.296 121.223 -0.112 0.000 2.525 141 L HA -0.082 4.263 4.340 0.009 0.000 0.278 141 L C 1.061 177.842 176.870 -0.149 0.000 1.218 141 L CA 0.773 55.484 54.840 -0.214 0.000 0.878 141 L CB 0.891 42.694 42.059 -0.427 0.000 1.127 141 L HN -0.173 nan 8.230 nan 0.000 0.492 142 V N 2.379 122.206 119.914 -0.144 0.000 3.621 142 V HA 0.429 4.555 4.120 0.009 0.000 0.263 142 V C 1.109 177.189 176.094 -0.022 0.000 1.272 142 V CA 0.994 63.254 62.300 -0.067 0.000 1.080 142 V CB -0.043 31.741 31.823 -0.066 0.000 0.816 142 V HN 1.151 nan 8.190 nan 0.000 0.451 143 G N 1.281 110.060 108.800 -0.035 0.000 2.542 143 G HA2 -0.167 3.799 3.960 0.009 0.000 0.235 143 G HA3 -0.167 3.799 3.960 0.009 0.000 0.235 143 G C -2.289 172.626 174.900 0.025 0.000 1.286 143 G CA -0.278 44.889 45.100 0.111 0.000 0.904 143 G HN 0.344 nan 8.290 nan 0.000 0.577 147 I N 4.334 124.728 120.570 -0.293 0.000 2.420 147 I HA 0.462 4.637 4.170 0.009 0.000 0.282 147 I C -0.156 175.587 176.117 -0.624 0.000 1.019 147 I CA -0.350 60.601 61.300 -0.582 0.000 1.130 147 I CB 1.530 39.087 38.000 -0.738 0.000 1.262 147 I HN 0.662 nan 8.210 nan 0.000 0.454 148 E N 5.006 124.900 120.200 -0.510 0.000 2.336 148 E HA 0.543 4.898 4.350 0.009 0.000 0.267 148 E C -1.173 175.038 176.600 -0.648 0.000 0.906 148 E CA -0.664 55.420 56.400 -0.526 0.000 0.781 148 E CB 2.129 31.723 29.700 -0.177 0.000 1.261 148 E HN 0.346 nan 8.360 nan 0.000 0.436 149 F N 0.812 120.689 119.950 -0.123 0.000 2.805 149 F HA 0.209 4.742 4.527 0.010 0.000 0.317 149 F C 1.145 176.871 175.800 -0.122 0.000 1.146 149 F CA -0.637 57.135 58.000 -0.381 0.000 1.265 149 F CB 0.215 38.889 39.000 -0.543 0.000 0.992 149 F HN 0.302 nan 8.300 nan 0.000 0.511 150 N N 1.786 120.546 118.700 0.100 0.000 2.143 150 N HA -0.021 4.725 4.740 0.009 0.000 0.190 150 N C 0.841 176.451 175.510 0.167 0.000 1.058 150 N CA 0.596 53.717 53.050 0.119 0.000 0.860 150 N CB -0.489 38.036 38.487 0.065 0.000 1.044 150 N HN 0.174 nan 8.380 nan 0.000 0.445 151 I N 3.725 124.368 120.570 0.123 0.000 3.022 151 I HA -0.039 4.137 4.170 0.009 0.000 0.290 151 I C -1.986 174.201 176.117 0.117 0.000 1.212 151 I CA -0.826 60.526 61.300 0.086 0.000 1.377 151 I CB -0.653 37.366 38.000 0.032 0.000 1.417 151 I HN -0.027 nan 8.210 nan 0.000 0.540 152 P HA 0.003 nan 4.420 nan 0.000 0.267 152 P C -0.355 176.836 177.300 -0.182 0.000 1.200 152 P CA -0.106 62.989 63.100 -0.009 0.000 0.772 152 P CB 0.771 32.464 31.700 -0.011 0.000 0.855 153 V N 2.440 122.128 119.914 -0.376 0.000 2.612 153 V HA 0.386 4.512 4.120 0.009 0.000 0.301 153 V C -0.575 175.356 176.094 -0.271 0.000 1.046 153 V CA -0.421 61.614 62.300 -0.442 0.000 0.946 153 V CB 1.611 33.024 31.823 -0.683 0.000 1.003 153 V HN 0.441 nan 8.190 nan 0.000 0.459 154 D N 5.012 125.290 120.400 -0.204 0.000 2.453 154 D HA 0.279 4.925 4.640 0.009 0.000 0.238 154 D C 1.103 177.361 176.300 -0.069 0.000 1.088 154 D CA -0.332 53.602 54.000 -0.111 0.000 0.854 154 D CB 1.611 42.365 40.800 -0.077 0.000 1.076 154 D HN 0.612 nan 8.370 nan 0.000 0.533 155 L N 2.925 124.119 121.223 -0.048 0.000 1.997 155 L HA -0.230 4.116 4.340 0.009 0.000 0.216 155 L C 2.427 179.308 176.870 0.018 0.000 1.074 155 L CA 1.123 55.964 54.840 0.002 0.000 0.763 155 L CB -0.340 41.730 42.059 0.019 0.000 0.890 155 L HN 0.373 nan 8.230 nan 0.000 0.434 156 K N -0.164 120.243 120.400 0.010 0.000 2.074 156 K HA -0.204 4.121 4.320 0.009 0.000 0.209 156 K C 2.010 178.615 176.600 0.007 0.000 1.048 156 K CA 1.200 57.495 56.287 0.013 0.000 0.926 156 K CB -0.488 32.017 32.500 0.008 0.000 0.713 156 K HN 0.215 nan 8.250 nan 0.000 0.444 157 L N 0.973 122.196 121.223 -0.001 0.000 2.027 157 L HA -0.129 4.216 4.340 0.009 0.000 0.206 157 L C 2.297 179.182 176.870 0.025 0.000 1.074 157 L CA 1.291 56.133 54.840 0.004 0.000 0.745 157 L CB -0.847 41.206 42.059 -0.010 0.000 0.898 157 L HN -0.102 nan 8.230 nan 0.000 0.433 158 V N 0.694 120.634 119.914 0.042 0.000 2.324 158 V HA -0.315 3.810 4.120 0.009 0.000 0.250 158 V C 2.569 178.677 176.094 0.023 0.000 1.060 158 V CA 1.982 64.330 62.300 0.080 0.000 1.042 158 V CB -0.507 31.388 31.823 0.120 0.000 0.650 158 V HN 0.508 nan 8.190 nan 0.000 0.450 159 E N -0.273 119.935 120.200 0.013 0.000 2.058 159 E HA -0.335 4.021 4.350 0.009 0.000 0.194 159 E C 2.253 178.842 176.600 -0.019 0.000 0.997 159 E CA 1.594 57.986 56.400 -0.012 0.000 0.801 159 E CB -0.251 29.454 29.700 0.009 0.000 0.746 159 E HN 0.693 nan 8.360 nan 0.000 0.450 160 Q N 1.078 120.875 119.800 -0.005 0.000 2.096 160 Q HA -0.234 4.112 4.340 0.009 0.000 0.204 160 Q C 2.065 178.059 176.000 -0.009 0.000 0.982 160 Q CA 1.496 57.296 55.803 -0.005 0.000 0.850 160 Q CB 0.041 28.779 28.738 0.001 0.000 0.901 160 Q HN 0.327 nan 8.270 nan 0.000 0.422 161 Q N -0.352 119.446 119.800 -0.003 0.000 2.437 161 Q HA -0.022 4.324 4.340 0.009 0.000 0.210 161 Q C 0.108 176.088 176.000 -0.032 0.000 0.972 161 Q CA 0.469 56.267 55.803 -0.009 0.000 0.903 161 Q CB 0.284 29.027 28.738 0.008 0.000 0.967 161 Q HN 0.356 nan 8.270 nan 0.000 0.486 162 N N 0.490 119.162 118.700 -0.046 0.000 2.598 162 N HA 0.109 4.855 4.740 0.009 0.000 0.309 162 N C -2.110 173.364 175.510 -0.060 0.000 1.645 162 N CA -0.819 52.187 53.050 -0.074 0.000 0.936 162 N CB 0.971 39.375 38.487 -0.140 0.000 1.323 162 N HN 0.136 nan 8.380 nan 0.000 0.497 163 P HA -0.166 nan 4.420 nan 0.000 0.218 163 P C 1.077 178.379 177.300 0.004 0.000 1.146 163 P CA 1.150 64.241 63.100 -0.015 0.000 0.820 163 P CB 0.566 32.262 31.700 -0.007 0.000 0.778 164 K N -0.435 119.986 120.400 0.034 0.000 2.366 164 K HA 0.059 4.384 4.320 0.009 0.000 0.198 164 K C 0.468 177.147 176.600 0.132 0.000 1.044 164 K CA 0.143 56.499 56.287 0.115 0.000 0.973 164 K CB -0.466 32.188 32.500 0.256 0.000 0.767 164 K HN 0.009 nan 8.250 nan 0.000 0.475 165 V N 2.835 122.776 119.914 0.046 0.000 2.470 165 V HA 0.040 4.166 4.120 0.009 0.000 0.276 165 V C 0.436 176.509 176.094 -0.034 0.000 1.040 165 V CA -0.193 62.104 62.300 -0.005 0.000 1.008 165 V CB 0.763 32.491 31.823 -0.158 0.000 0.990 165 V HN 0.172 nan 8.190 nan 0.000 0.477 166 K N 3.649 124.022 120.400 -0.045 0.000 2.179 166 K HA 0.467 4.792 4.320 0.009 0.000 0.238 166 K C -0.071 176.497 176.600 -0.052 0.000 1.033 166 K CA -0.948 55.305 56.287 -0.057 0.000 0.926 166 K CB 0.869 33.319 32.500 -0.083 0.000 1.151 166 K HN 0.409 nan 8.250 nan 0.000 0.492 167 L N 1.851 123.039 121.223 -0.058 0.000 2.660 167 L HA -0.105 4.240 4.340 0.009 0.000 0.272 167 L C 0.798 177.625 176.870 -0.073 0.000 1.194 167 L CA 1.569 56.370 54.840 -0.063 0.000 0.945 167 L CB -0.593 41.422 42.059 -0.072 0.000 1.212 167 L HN 1.110 nan 8.230 nan 0.000 0.490 168 G N 2.720 111.478 108.800 -0.071 0.000 2.179 168 G HA2 -0.160 3.805 3.960 0.009 0.000 0.220 168 G HA3 -0.160 3.805 3.960 0.009 0.000 0.220 168 G C 0.749 175.617 174.900 -0.052 0.000 0.990 168 G CA -0.110 44.932 45.100 -0.096 0.000 0.646 168 G HN 1.572 nan 8.290 nan 0.000 0.517 169 G N -0.713 108.111 108.800 0.041 0.000 2.289 169 G HA2 -0.113 3.853 3.960 0.009 0.000 0.280 169 G HA3 -0.113 3.853 3.960 0.009 0.000 0.280 169 G C 0.017 174.951 174.900 0.056 0.000 1.089 169 G CA 0.681 45.885 45.100 0.172 0.000 0.939 169 G HN 0.825 nan 8.290 nan 0.000 0.499 170 R N -0.657 119.810 120.500 -0.055 0.000 2.494 170 R HA 0.630 4.976 4.340 0.009 0.000 0.305 170 R C -1.012 175.150 176.300 -0.229 0.000 0.959 170 R CA -0.831 55.173 56.100 -0.160 0.000 0.864 170 R CB 1.849 32.057 30.300 -0.153 0.000 1.159 170 R HN 0.436 nan 8.270 nan 0.000 0.446 171 Y N 0.305 120.277 120.300 -0.545 0.000 2.492 171 Y HA 0.464 5.020 4.550 0.009 0.000 0.346 171 Y C -1.275 174.470 175.900 -0.257 0.000 0.997 171 Y CA -0.360 57.480 58.100 -0.432 0.000 1.025 171 Y CB 2.407 40.527 38.460 -0.567 0.000 1.263 171 Y HN 0.484 nan 8.280 nan 0.000 0.454 172 T N 7.689 121.461 114.554 -1.303 0.000 2.991 172 T HA 0.390 4.746 4.350 0.009 0.000 0.303 172 T C -2.737 171.347 174.700 -1.026 0.000 1.015 172 T CA -1.101 60.486 62.100 -0.856 0.000 1.007 172 T CB 1.807 70.420 68.868 -0.424 0.000 1.034 172 T HN 0.423 nan 8.240 nan 0.000 0.446 176 c N 1.349 119.960 118.600 0.018 0.000 2.484 176 c HA 0.858 5.433 4.570 0.009 0.000 0.409 176 c C 0.464 174.554 174.090 0.000 0.000 1.434 176 c CA -0.872 55.462 56.329 0.009 0.000 1.913 176 c CB 0.414 42.933 42.510 0.016 0.000 2.028 176 c HN 0.332 nan 8.230 nan 0.000 0.516 177 I N 2.165 122.730 120.570 -0.008 0.000 2.354 177 I HA 0.250 4.425 4.170 0.009 0.000 0.286 177 I C 0.451 176.553 176.117 -0.026 0.000 1.007 177 I CA 0.357 61.648 61.300 -0.016 0.000 1.167 177 I CB 1.275 39.262 38.000 -0.022 0.000 1.320 177 I HN 0.802 nan 8.210 nan 0.000 0.458 178 S N 7.722 123.416 115.700 -0.010 0.000 2.565 178 S HA 0.341 4.816 4.470 0.009 0.000 0.276 178 S C -1.205 173.338 174.600 -0.095 0.000 1.326 178 S CA -1.049 57.127 58.200 -0.040 0.000 1.045 178 S CB 0.883 64.120 63.200 0.061 0.000 0.918 178 S HN 0.515 nan 8.310 nan 0.000 0.505 179 P HA 0.140 nan 4.420 nan 0.000 0.257 179 P C -0.628 176.581 177.300 -0.151 0.000 1.241 179 P CA 0.131 63.099 63.100 -0.220 0.000 0.816 179 P CB 0.068 31.596 31.700 -0.287 0.000 1.150 180 H N 1.462 120.554 119.070 0.037 0.000 2.872 180 H HA 0.296 4.857 4.556 0.009 0.000 0.273 180 H C 0.239 175.630 175.328 0.105 0.000 1.205 180 H CA -0.256 55.821 56.048 0.049 0.000 1.342 180 H CB 0.328 30.117 29.762 0.044 0.000 1.469 180 H HN 0.052 nan 8.280 nan 0.000 0.487 181 K N 3.325 123.841 120.400 0.194 0.000 2.244 181 K HA 0.294 4.620 4.320 0.009 0.000 0.263 181 K C -0.481 176.278 176.600 0.266 0.000 1.103 181 K CA -0.379 56.053 56.287 0.242 0.000 0.966 181 K CB 0.902 33.434 32.500 0.054 0.000 1.429 181 K HN 0.198 nan 8.250 nan 0.000 0.434 182 V N 2.041 122.136 119.914 0.302 0.000 2.435 182 V HA 0.441 4.566 4.120 0.009 0.000 0.290 182 V C -0.060 175.966 176.094 -0.114 0.000 1.030 182 V CA -1.021 61.319 62.300 0.065 0.000 0.881 182 V CB 1.551 33.432 31.823 0.097 0.000 0.983 182 V HN 0.700 nan 8.190 nan 0.000 0.445 183 A N 5.808 128.241 122.820 -0.644 0.000 2.256 183 A HA 0.793 5.119 4.320 0.009 0.000 0.317 183 A C -0.708 176.675 177.584 -0.336 0.000 1.318 183 A CA -0.387 51.154 52.037 -0.828 0.000 0.894 183 A CB 0.089 18.163 19.000 -1.542 0.000 1.165 183 A HN 0.666 nan 8.150 nan 0.000 0.525 184 I N 3.290 123.852 120.570 -0.013 0.000 2.325 184 I HA 0.264 4.439 4.170 0.009 0.000 0.291 184 I C -0.074 176.069 176.117 0.043 0.000 1.019 184 I CA 0.103 61.436 61.300 0.055 0.000 1.302 184 I CB 0.915 39.072 38.000 0.261 0.000 1.401 184 I HN 0.478 nan 8.210 nan 0.000 0.485 185 I N 7.576 128.121 120.570 -0.043 0.000 2.339 185 I HA 0.407 4.582 4.170 0.009 0.000 0.290 185 I C -0.414 175.741 176.117 0.064 0.000 0.994 185 I CA -0.334 60.990 61.300 0.040 0.000 1.191 185 I CB 0.855 38.899 38.000 0.072 0.000 1.343 185 I HN 0.345 nan 8.210 nan 0.000 0.458 186 I N 8.568 129.145 120.570 0.013 0.000 2.382 186 I HA 0.343 4.519 4.170 0.009 0.000 0.286 186 I C -2.281 173.909 176.117 0.122 0.000 1.002 186 I CA -2.091 59.193 61.300 -0.027 0.000 1.135 186 I CB 1.658 39.486 38.000 -0.285 0.000 1.288 186 I HN 0.274 nan 8.210 nan 0.000 0.448 187 P HA 0.176 nan 4.420 nan 0.000 0.276 187 P C -1.116 176.466 177.300 0.470 0.000 1.230 187 P CA 0.145 63.432 63.100 0.312 0.000 0.776 187 P CB 0.970 32.858 31.700 0.314 0.000 0.888 188 F N 2.933 123.070 119.950 0.312 0.000 2.631 188 F HA 0.653 5.184 4.527 0.007 0.000 0.308 188 F C -0.839 175.127 175.800 0.277 0.000 1.097 188 F CA -0.757 57.376 58.000 0.220 0.000 0.952 188 F CB 2.202 41.263 39.000 0.101 0.000 1.307 188 F HN 0.209 nan 8.300 nan 0.000 0.450 189 R N 3.978 124.063 120.500 -0.690 0.000 3.170 189 R HA 0.131 4.477 4.340 0.009 0.000 0.257 189 R C -1.388 174.471 176.300 -0.735 0.000 1.139 189 R CA -0.487 55.346 56.100 -0.446 0.000 1.158 189 R CB 1.031 31.306 30.300 -0.041 0.000 1.269 189 R HN 0.938 nan 8.270 nan 0.000 0.459 190 N N 2.957 121.335 118.700 -0.536 0.000 2.689 190 N HA -0.222 4.524 4.740 0.009 0.000 0.263 190 N C -0.516 174.700 175.510 -0.489 0.000 0.987 190 N CA 0.764 53.599 53.050 -0.360 0.000 0.782 190 N CB -0.351 38.019 38.487 -0.196 0.000 0.903 190 N HN 0.576 nan 8.380 nan 0.000 0.547 191 R N 0.285 120.338 120.500 -0.745 0.000 2.711 191 R HA 0.124 4.470 4.340 0.009 0.000 0.350 191 R C 1.112 177.432 176.300 0.033 0.000 1.146 191 R CA -0.392 55.430 56.100 -0.463 0.000 1.190 191 R CB 0.506 30.514 30.300 -0.486 0.000 1.312 191 R HN 0.252 nan 8.270 nan 0.000 0.635 192 Q N 0.828 120.704 119.800 0.128 0.000 2.119 192 Q HA -0.066 4.280 4.340 0.009 0.000 0.201 192 Q C 1.371 177.418 176.000 0.078 0.000 0.972 192 Q CA 1.668 57.598 55.803 0.211 0.000 0.847 192 Q CB 0.400 29.225 28.738 0.145 0.000 0.903 192 Q HN 0.146 nan 8.270 nan 0.000 0.433 193 E N -0.409 119.785 120.200 -0.009 0.000 2.058 193 E HA -0.197 4.159 4.350 0.009 0.000 0.194 193 E C 1.972 178.673 176.600 0.168 0.000 0.997 193 E CA 1.263 57.671 56.400 0.014 0.000 0.801 193 E CB -0.403 29.287 29.700 -0.017 0.000 0.746 193 E HN 0.528 nan 8.360 nan 0.000 0.450 194 H N 0.673 119.816 119.070 0.123 0.000 2.352 194 H HA -0.077 4.487 4.556 0.012 0.000 0.299 194 H C 2.293 177.761 175.328 0.233 0.000 1.097 194 H CA 0.773 56.919 56.048 0.163 0.000 1.311 194 H CB -0.676 29.133 29.762 0.078 0.000 1.377 194 H HN 0.104 nan 8.280 nan 0.000 0.504 195 L N 0.582 121.993 121.223 0.312 0.000 2.083 195 L HA -0.214 4.132 4.340 0.009 0.000 0.209 195 L C 2.213 179.176 176.870 0.155 0.000 1.083 195 L CA 1.371 56.321 54.840 0.184 0.000 0.752 195 L CB -0.154 41.882 42.059 -0.038 0.000 0.899 195 L HN 0.250 nan 8.230 nan 0.000 0.433 196 K N -0.934 119.507 120.400 0.070 0.000 2.032 196 K HA -0.234 4.092 4.320 0.009 0.000 0.209 196 K C 1.979 178.605 176.600 0.044 0.000 1.048 196 K CA 1.910 58.178 56.287 -0.031 0.000 0.927 196 K CB -0.381 32.004 32.500 -0.192 0.000 0.712 196 K HN 0.295 nan 8.250 nan 0.000 0.441 197 Y N -0.764 119.672 120.300 0.226 0.000 2.181 197 Y HA -0.273 4.283 4.550 0.010 0.000 0.288 197 Y C 2.390 178.533 175.900 0.406 0.000 1.146 197 Y CA 1.054 59.353 58.100 0.332 0.000 1.164 197 Y CB -0.268 38.434 38.460 0.402 0.000 0.982 197 Y HN 0.251 nan 8.280 nan 0.000 0.515 198 W N 0.832 122.354 121.300 0.370 0.000 2.317 198 W HA -0.291 4.374 4.660 0.009 0.000 0.318 198 W C 1.901 178.528 176.519 0.180 0.000 1.227 198 W CA 2.113 59.611 57.345 0.254 0.000 1.269 198 W CB -0.609 28.931 29.460 0.134 0.000 1.155 198 W HN -0.012 nan 8.180 nan 0.000 0.484 199 L N -0.893 120.572 121.223 0.403 0.000 2.017 199 L HA -0.275 4.071 4.340 0.009 0.000 0.208 199 L C 2.477 179.447 176.870 0.168 0.000 1.073 199 L CA 1.857 56.868 54.840 0.284 0.000 0.745 199 L CB -1.468 40.784 42.059 0.322 0.000 0.894 199 L HN 0.103 nan 8.230 nan 0.000 0.432 200 Y N -0.397 119.912 120.300 0.015 0.000 2.165 200 Y HA -0.334 4.222 4.550 0.011 0.000 0.286 200 Y C 2.266 178.062 175.900 -0.173 0.000 1.155 200 Y CA 1.599 59.631 58.100 -0.113 0.000 1.164 200 Y CB -0.476 37.841 38.460 -0.238 0.000 0.978 200 Y HN 0.085 nan 8.280 nan 0.000 0.513 201 Y N -1.558 118.637 120.300 -0.175 0.000 2.201 201 Y HA -0.146 4.409 4.550 0.009 0.000 0.292 201 Y C 2.408 178.037 175.900 -0.451 0.000 1.119 201 Y CA 0.434 58.323 58.100 -0.352 0.000 1.127 201 Y CB -0.239 38.116 38.460 -0.175 0.000 1.019 201 Y HN 0.029 nan 8.280 nan 0.000 0.514 202 L N -0.338 120.595 121.223 -0.483 0.000 2.083 202 L HA -0.254 4.092 4.340 0.009 0.000 0.209 202 L C 2.284 178.816 176.870 -0.563 0.000 1.083 202 L CA 1.840 56.213 54.840 -0.778 0.000 0.752 202 L CB -1.374 39.719 42.059 -1.610 0.000 0.899 202 L HN 0.426 nan 8.230 nan 0.000 0.433 203 H N -0.003 118.866 119.070 -0.335 0.000 2.289 203 H HA -0.124 4.437 4.556 0.009 0.000 0.296 203 H C -0.263 174.948 175.328 -0.195 0.000 1.091 203 H CA 1.938 57.898 56.048 -0.147 0.000 1.274 203 H CB -1.405 28.346 29.762 -0.019 0.000 1.364 203 H HN 0.254 nan 8.280 nan 0.000 0.490 204 P HA -0.090 nan 4.420 nan 0.000 0.217 204 P C 1.848 179.027 177.300 -0.202 0.000 1.150 204 P CA 1.050 64.055 63.100 -0.158 0.000 0.832 204 P CB -0.071 31.513 31.700 -0.193 0.000 0.787 205 I N -1.190 119.223 120.570 -0.262 0.000 2.142 205 I HA -0.220 3.956 4.170 0.009 0.000 0.240 205 I C 2.180 178.103 176.117 -0.324 0.000 1.078 205 I CA 1.401 62.522 61.300 -0.299 0.000 1.343 205 I CB -0.657 37.113 38.000 -0.384 0.000 1.046 205 I HN -0.126 nan 8.210 nan 0.000 0.405 206 L N -0.108 120.856 121.223 -0.431 0.000 2.191 206 L HA -0.226 4.120 4.340 0.009 0.000 0.212 206 L C 2.512 179.231 176.870 -0.252 0.000 1.103 206 L CA 1.227 55.776 54.840 -0.486 0.000 0.769 206 L CB -0.622 40.824 42.059 -1.022 0.000 0.908 206 L HN 0.356 nan 8.230 nan 0.000 0.438 207 Q N -0.198 119.472 119.800 -0.217 0.000 2.083 207 Q HA -0.127 4.219 4.340 0.009 0.000 0.198 207 Q C 2.359 178.272 176.000 -0.145 0.000 0.969 207 Q CA 1.073 56.704 55.803 -0.288 0.000 0.838 207 Q CB 0.024 28.479 28.738 -0.472 0.000 0.900 207 Q HN 0.405 nan 8.270 nan 0.000 0.436 208 R N 0.456 120.870 120.500 -0.142 0.000 2.152 208 R HA -0.141 4.205 4.340 0.009 0.000 0.232 208 R C 1.777 178.038 176.300 -0.066 0.000 1.117 208 R CA 1.090 57.130 56.100 -0.100 0.000 0.981 208 R CB -0.001 30.222 30.300 -0.129 0.000 0.870 208 R HN 0.364 nan 8.270 nan 0.000 0.451 209 Q N 0.434 120.193 119.800 -0.068 0.000 2.444 209 Q HA -0.019 4.327 4.340 0.009 0.000 0.206 209 Q C -0.397 175.650 176.000 0.079 0.000 0.948 209 Q CA 0.037 55.831 55.803 -0.015 0.000 0.946 209 Q CB 0.444 29.158 28.738 -0.041 0.000 1.027 209 Q HN 0.278 nan 8.270 nan 0.000 0.513 210 Q N 0.338 120.208 119.800 0.117 0.000 2.452 210 Q HA -0.196 4.149 4.340 0.009 0.000 0.318 210 Q C -0.970 175.197 176.000 0.278 0.000 1.386 210 Q CA 0.366 56.301 55.803 0.220 0.000 0.872 210 Q CB -2.119 26.710 28.738 0.151 0.000 1.151 210 Q HN 0.392 nan 8.270 nan 0.000 0.417 211 L N -0.015 121.422 121.223 0.357 0.000 2.344 211 L HA 0.476 4.822 4.340 0.009 0.000 0.272 211 L C 0.439 177.618 176.870 0.514 0.000 1.035 211 L CA -0.965 54.108 54.840 0.389 0.000 0.807 211 L CB 1.043 43.287 42.059 0.308 0.000 1.237 211 L HN -0.008 nan 8.230 nan 0.000 0.442 212 D N 1.843 122.469 120.400 0.378 0.000 2.441 212 D HA 0.245 4.890 4.640 0.009 0.000 0.221 212 D C -1.050 175.513 176.300 0.438 0.000 1.156 212 D CA -0.001 54.170 54.000 0.286 0.000 0.896 212 D CB 0.116 41.048 40.800 0.220 0.000 1.028 212 D HN 0.326 nan 8.370 nan 0.000 0.509 213 Y N 0.677 121.152 120.300 0.292 0.000 2.662 213 Y HA 0.857 5.412 4.550 0.009 0.000 0.335 213 Y C -0.220 175.882 175.900 0.336 0.000 1.066 213 Y CA -1.405 56.889 58.100 0.323 0.000 1.116 213 Y CB 1.368 39.979 38.460 0.252 0.000 1.308 213 Y HN 0.199 nan 8.280 nan 0.000 0.502 214 G N 1.667 110.783 108.800 0.526 0.000 2.682 214 G HA2 0.589 4.555 3.960 0.009 0.000 0.300 214 G HA3 0.589 4.555 3.960 0.009 0.000 0.300 214 G C -1.922 173.223 174.900 0.408 0.000 1.391 214 G CA -0.945 44.396 45.100 0.403 0.000 0.990 214 G HN 0.556 nan 8.290 nan 0.000 0.501 215 I N 1.151 121.834 120.570 0.188 0.000 2.353 215 I HA 0.393 4.569 4.170 0.009 0.000 0.293 215 I C -1.079 174.954 176.117 -0.140 0.000 0.992 215 I CA -1.095 60.316 61.300 0.185 0.000 1.268 215 I CB 1.110 39.279 38.000 0.281 0.000 1.387 215 I HN 0.375 nan 8.210 nan 0.000 0.478 216 Y N 4.559 124.888 120.300 0.047 0.000 2.349 216 Y HA 0.360 4.915 4.550 0.010 0.000 0.324 216 Y C -0.035 175.866 175.900 0.002 0.000 1.005 216 Y CA -0.825 57.303 58.100 0.047 0.000 1.240 216 Y CB 1.833 40.305 38.460 0.021 0.000 1.117 216 Y HN 0.179 nan 8.280 nan 0.000 0.463 217 V N 5.721 125.694 119.914 0.099 0.000 2.353 217 V HA 0.248 4.373 4.120 0.009 0.000 0.264 217 V C -0.010 176.135 176.094 0.085 0.000 1.049 217 V CA -0.524 61.774 62.300 -0.003 0.000 0.896 217 V CB 0.383 32.099 31.823 -0.178 0.000 1.025 217 V HN 0.484 nan 8.190 nan 0.000 0.475 218 I N 4.606 125.260 120.570 0.141 0.000 2.281 218 I HA 0.244 4.420 4.170 0.009 0.000 0.293 218 I C 0.340 176.597 176.117 0.234 0.000 1.085 218 I CA -0.092 61.304 61.300 0.160 0.000 1.257 218 I CB 0.380 38.453 38.000 0.122 0.000 1.430 218 I HN 0.587 nan 8.210 nan 0.000 0.489 219 N N 5.724 124.569 118.700 0.242 0.000 2.419 219 N HA 0.072 4.818 4.740 0.009 0.000 0.264 219 N C -0.229 175.442 175.510 0.269 0.000 1.031 219 N CA -0.241 53.026 53.050 0.363 0.000 0.951 219 N CB 0.988 39.686 38.487 0.352 0.000 1.101 219 N HN 0.518 nan 8.380 nan 0.000 0.488 220 Q N 2.911 122.884 119.800 0.288 0.000 2.307 220 Q HA 0.417 4.763 4.340 0.009 0.000 0.259 220 Q C -0.610 175.516 176.000 0.210 0.000 0.998 220 Q CA -0.727 55.202 55.803 0.210 0.000 0.923 220 Q CB 0.617 29.472 28.738 0.195 0.000 1.196 220 Q HN 0.760 nan 8.270 nan 0.000 0.416 221 A N 3.288 126.215 122.820 0.178 0.000 2.287 221 A HA 0.779 5.105 4.320 0.009 0.000 0.273 221 A C 0.525 178.197 177.584 0.147 0.000 1.091 221 A CA 0.521 52.653 52.037 0.157 0.000 0.817 221 A CB 0.207 19.291 19.000 0.141 0.000 1.069 221 A HN 1.117 nan 8.150 nan 0.000 0.492 222 G N -0.248 108.625 108.800 0.122 0.000 2.698 222 G HA2 -0.040 3.926 3.960 0.009 0.000 0.225 222 G HA3 -0.040 3.926 3.960 0.009 0.000 0.225 222 G C -0.120 174.844 174.900 0.107 0.000 1.345 222 G CA 0.207 45.371 45.100 0.107 0.000 0.871 222 G HN 0.800 nan 8.290 nan 0.000 0.540 223 E N -0.494 119.760 120.200 0.090 0.000 2.601 223 E HA 0.208 4.563 4.350 0.009 0.000 0.219 223 E C 1.671 178.324 176.600 0.088 0.000 0.964 223 E CA 0.674 57.124 56.400 0.083 0.000 1.050 223 E CB 0.559 30.291 29.700 0.054 0.000 1.068 223 E HN 0.942 nan 8.360 nan 0.000 0.496 227 N N 5.271 123.589 118.700 -0.637 0.000 2.904 227 N HA 0.230 4.976 4.740 0.009 0.000 0.257 227 N C 1.068 176.141 175.510 -0.727 0.000 1.363 227 N CA -0.209 52.451 53.050 -0.650 0.000 0.856 227 N CB 0.544 38.473 38.487 -0.930 0.000 1.166 227 N HN 0.918 nan 8.380 nan 0.000 0.499 228 R N 1.717 121.872 120.500 -0.575 0.000 2.136 228 R HA -0.222 4.124 4.340 0.009 0.000 0.242 228 R C 1.593 177.763 176.300 -0.217 0.000 1.131 228 R CA 2.403 58.324 56.100 -0.299 0.000 0.937 228 R CB -0.194 30.114 30.300 0.014 0.000 0.863 228 R HN 0.417 nan 8.270 nan 0.000 0.435 229 A N 0.611 123.300 122.820 -0.219 0.000 1.978 229 A HA -0.217 4.109 4.320 0.009 0.000 0.220 229 A C 2.111 179.647 177.584 -0.080 0.000 1.170 229 A CA 1.809 53.762 52.037 -0.141 0.000 0.636 229 A CB -0.484 18.395 19.000 -0.202 0.000 0.810 229 A HN 0.477 nan 8.150 nan 0.000 0.448 230 K N -0.414 119.859 120.400 -0.212 0.000 2.116 230 K HA 0.071 4.396 4.320 0.009 0.000 0.203 230 K C 1.769 178.272 176.600 -0.162 0.000 1.052 230 K CA 0.795 56.965 56.287 -0.194 0.000 0.952 230 K CB -0.233 32.074 32.500 -0.322 0.000 0.729 230 K HN 0.487 nan 8.250 nan 0.000 0.446 231 L N 0.966 122.074 121.223 -0.191 0.000 2.093 231 L HA -0.169 4.177 4.340 0.009 0.000 0.208 231 L C 2.240 179.109 176.870 -0.003 0.000 1.085 231 L CA 0.874 55.642 54.840 -0.119 0.000 0.755 231 L CB -0.386 41.598 42.059 -0.125 0.000 0.904 231 L HN 0.206 nan 8.230 nan 0.000 0.435 232 L N -0.500 120.763 121.223 0.066 0.000 2.056 232 L HA -0.196 4.150 4.340 0.009 0.000 0.207 232 L C 2.377 179.357 176.870 0.183 0.000 1.078 232 L CA 0.987 55.965 54.840 0.230 0.000 0.749 232 L CB -0.718 41.508 42.059 0.278 0.000 0.901 232 L HN 0.320 nan 8.230 nan 0.000 0.433 233 N N 0.052 118.804 118.700 0.087 0.000 2.061 233 N HA -0.167 4.578 4.740 0.009 0.000 0.193 233 N C 1.868 177.407 175.510 0.049 0.000 1.030 233 N CA 1.276 54.366 53.050 0.067 0.000 0.856 233 N CB -0.551 37.950 38.487 0.023 0.000 1.023 233 N HN 0.079 nan 8.380 nan 0.000 0.424 234 V N 0.578 120.433 119.914 -0.098 0.000 2.343 234 V HA -0.159 3.967 4.120 0.009 0.000 0.247 234 V C 2.398 178.440 176.094 -0.086 0.000 1.051 234 V CA 1.995 64.123 62.300 -0.287 0.000 1.036 234 V CB -1.256 30.248 31.823 -0.532 0.000 0.654 234 V HN 0.369 nan 8.190 nan 0.000 0.451 235 G N -0.646 108.161 108.800 0.011 0.000 2.476 235 G HA2 -0.353 3.612 3.960 0.009 0.000 0.218 235 G HA3 -0.353 3.612 3.960 0.009 0.000 0.218 235 G C 1.562 176.452 174.900 -0.016 0.000 1.164 235 G CA 1.187 46.312 45.100 0.041 0.000 0.768 235 G HN 0.509 nan 8.290 nan 0.000 0.560 236 F N 1.500 121.357 119.950 -0.153 0.000 2.069 236 F HA -0.039 4.494 4.527 0.009 0.000 0.298 236 F C 2.662 178.352 175.800 -0.183 0.000 1.113 236 F CA 2.063 59.844 58.000 -0.364 0.000 1.214 236 F CB -0.013 38.507 39.000 -0.800 0.000 0.978 236 F HN -0.068 nan 8.300 nan 0.000 0.474 237 K N 0.304 120.716 120.400 0.019 0.000 2.057 237 K HA -0.146 4.179 4.320 0.009 0.000 0.207 237 K C 1.954 178.550 176.600 -0.007 0.000 1.049 237 K CA 1.471 57.767 56.287 0.014 0.000 0.931 237 K CB -0.435 32.208 32.500 0.239 0.000 0.714 237 K HN 0.384 nan 8.250 nan 0.000 0.440 238 E N 0.167 120.383 120.200 0.027 0.000 2.208 238 E HA -0.070 4.286 4.350 0.009 0.000 0.193 238 E C 1.841 178.451 176.600 0.017 0.000 0.988 238 E CA 0.678 57.124 56.400 0.076 0.000 0.828 238 E CB -0.007 29.771 29.700 0.131 0.000 0.763 238 E HN 0.238 nan 8.360 nan 0.000 0.478 239 A N 0.991 123.692 122.820 -0.199 0.000 1.970 239 A HA -0.071 4.255 4.320 0.009 0.000 0.216 239 A C 2.027 179.645 177.584 0.057 0.000 1.170 239 A CA 0.505 52.302 52.037 -0.400 0.000 0.645 239 A CB -0.227 18.149 19.000 -1.040 0.000 0.816 239 A HN 0.120 nan 8.150 nan 0.000 0.447 240 L N 0.076 121.284 121.223 -0.026 0.000 2.353 240 L HA -0.081 4.264 4.340 0.009 0.000 0.220 240 L C 1.963 178.846 176.870 0.021 0.000 1.133 240 L CA 1.611 56.446 54.840 -0.009 0.000 0.798 240 L CB -0.957 40.983 42.059 -0.199 0.000 0.922 240 L HN 0.418 nan 8.230 nan 0.000 0.445 241 K N -0.880 119.552 120.400 0.053 0.000 2.296 241 K HA -0.083 4.242 4.320 0.009 0.000 0.200 241 K C 1.268 177.926 176.600 0.097 0.000 1.048 241 K CA 0.723 57.053 56.287 0.070 0.000 0.966 241 K CB 0.213 32.766 32.500 0.089 0.000 0.754 241 K HN 0.238 nan 8.250 nan 0.000 0.466 242 D N -1.082 119.413 120.400 0.159 0.000 2.262 242 D HA -0.003 4.643 4.640 0.009 0.000 0.212 242 D C -0.312 176.070 176.300 0.136 0.000 0.964 242 D CA 0.904 55.010 54.000 0.178 0.000 0.875 242 D CB 0.348 41.346 40.800 0.330 0.000 0.996 242 D HN -0.006 nan 8.370 nan 0.000 0.497 243 Y N 0.394 120.587 120.300 -0.178 0.000 2.641 243 Y HA 0.160 4.715 4.550 0.009 0.000 0.333 243 Y C -1.560 174.067 175.900 -0.455 0.000 1.174 243 Y CA -1.636 56.221 58.100 -0.405 0.000 1.057 243 Y CB 1.202 39.228 38.460 -0.724 0.000 1.322 243 Y HN -0.215 nan 8.280 nan 0.000 0.457 244 D N 3.093 123.060 120.400 -0.722 0.000 2.713 244 D HA 0.082 4.727 4.640 0.009 0.000 0.229 244 D C -0.690 175.271 176.300 -0.566 0.000 1.136 244 D CA 0.002 53.696 54.000 -0.509 0.000 1.010 244 D CB -1.096 39.502 40.800 -0.337 0.000 1.084 244 D HN 0.394 nan 8.370 nan 0.000 0.495 245 Y N 1.382 121.466 120.300 -0.360 0.000 2.702 245 Y HA -0.075 4.480 4.550 0.009 0.000 0.336 245 Y C 1.807 177.527 175.900 -0.301 0.000 1.235 245 Y CA 0.103 57.975 58.100 -0.379 0.000 1.492 245 Y CB 0.480 38.588 38.460 -0.585 0.000 1.308 245 Y HN 0.323 nan 8.280 nan 0.000 0.589 246 N N -0.105 118.554 118.700 -0.068 0.000 2.273 246 N HA 0.092 4.838 4.740 0.009 0.000 0.192 246 N C -0.625 174.926 175.510 0.068 0.000 1.132 246 N CA -0.090 52.981 53.050 0.034 0.000 0.887 246 N CB 0.432 38.940 38.487 0.035 0.000 1.048 246 N HN 0.399 nan 8.380 nan 0.000 0.490 247 c N 0.309 118.837 118.600 -0.121 0.000 2.563 247 c HA 0.747 5.322 4.570 0.009 0.000 0.314 247 c C -1.786 172.035 174.090 -0.449 0.000 1.199 247 c CA -1.024 55.264 56.329 -0.068 0.000 1.564 247 c CB -0.177 42.336 42.510 0.006 0.000 2.173 247 c HN 0.280 nan 8.230 nan 0.000 0.485 248 F N 4.397 124.292 119.950 -0.093 0.000 2.499 248 F HA 0.537 5.069 4.527 0.009 0.000 0.333 248 F C 0.045 175.548 175.800 -0.495 0.000 1.138 248 F CA -0.650 57.119 58.000 -0.385 0.000 0.945 248 F CB 1.881 40.578 39.000 -0.506 0.000 1.181 248 F HN 0.313 nan 8.300 nan 0.000 0.435 249 V N 4.418 124.109 119.914 -0.372 0.000 2.394 249 V HA 0.381 4.507 4.120 0.009 0.000 0.282 249 V C -0.676 175.193 176.094 -0.374 0.000 1.031 249 V CA -0.753 61.394 62.300 -0.256 0.000 0.881 249 V CB 1.244 33.009 31.823 -0.097 0.000 0.982 249 V HN 0.457 nan 8.190 nan 0.000 0.451 250 F N 3.251 123.255 119.950 0.090 0.000 2.402 250 F HA 0.620 5.153 4.527 0.009 0.000 0.355 250 F C 0.411 176.232 175.800 0.035 0.000 1.123 250 F CA -0.255 57.806 58.000 0.101 0.000 1.021 250 F CB 1.907 41.019 39.000 0.187 0.000 1.160 250 F HN 0.422 nan 8.300 nan 0.000 0.451 251 S N 2.318 118.128 115.700 0.182 0.000 2.526 251 S HA 0.480 4.956 4.470 0.009 0.000 0.293 251 S C -0.952 173.704 174.600 0.093 0.000 1.092 251 S CA -0.924 57.368 58.200 0.154 0.000 0.980 251 S CB 0.986 64.362 63.200 0.292 0.000 1.048 251 S HN 0.473 nan 8.310 nan 0.000 0.483 252 D N 2.130 122.599 120.400 0.116 0.000 2.344 252 D HA 0.153 4.799 4.640 0.009 0.000 0.244 252 D C 1.738 178.065 176.300 0.045 0.000 1.134 252 D CA -0.261 53.795 54.000 0.092 0.000 0.930 252 D CB 1.198 42.067 40.800 0.115 0.000 1.175 252 D HN 0.389 nan 8.370 nan 0.000 0.437 253 V N -0.661 119.259 119.914 0.010 0.000 2.667 253 V HA -0.168 3.958 4.120 0.009 0.000 0.252 253 V C 1.009 177.196 176.094 0.156 0.000 1.065 253 V CA 1.407 63.709 62.300 0.002 0.000 1.083 253 V CB -0.864 31.038 31.823 0.131 0.000 0.692 253 V HN 0.436 nan 8.190 nan 0.000 0.468 254 D N 0.018 120.441 120.400 0.038 0.000 2.325 254 D HA 0.211 4.857 4.640 0.009 0.000 0.225 254 D C 0.226 176.547 176.300 0.036 0.000 1.096 254 D CA 0.081 54.018 54.000 -0.105 0.000 0.844 254 D CB -0.374 40.246 40.800 -0.300 0.000 0.925 254 D HN 0.465 nan 8.370 nan 0.000 0.513 255 L N 0.989 122.336 121.223 0.206 0.000 2.325 255 L HA 0.423 4.769 4.340 0.009 0.000 0.281 255 L C -0.690 176.338 176.870 0.264 0.000 1.004 255 L CA -0.891 54.074 54.840 0.208 0.000 0.823 255 L CB 1.884 44.059 42.059 0.195 0.000 1.236 255 L HN -0.078 nan 8.230 nan 0.000 0.415 256 I N 4.884 125.558 120.570 0.172 0.000 2.406 256 I HA 0.441 4.617 4.170 0.009 0.000 0.290 256 I C -1.998 174.121 176.117 0.004 0.000 0.999 256 I CA -2.129 59.203 61.300 0.053 0.000 1.124 256 I CB 1.679 39.684 38.000 0.010 0.000 1.289 256 I HN 0.334 nan 8.210 nan 0.000 0.441 260 D N 1.572 121.923 120.400 -0.082 0.000 2.392 260 D HA -0.060 4.585 4.640 0.009 0.000 0.228 260 D C 0.727 176.940 176.300 -0.146 0.000 1.003 260 D CA 0.857 54.771 54.000 -0.142 0.000 0.917 260 D CB -0.222 40.459 40.800 -0.198 0.000 0.890 260 D HN 0.614 nan 8.370 nan 0.000 0.532 261 H N -0.514 118.553 119.070 -0.005 0.000 2.548 261 H HA 0.098 4.659 4.556 0.009 0.000 0.268 261 H C 0.494 175.859 175.328 0.060 0.000 0.975 261 H CA 0.299 56.363 56.048 0.026 0.000 1.195 261 H CB 0.030 29.802 29.762 0.017 0.000 1.397 261 H HN -0.025 nan 8.280 nan 0.000 0.572 262 N N 1.795 120.586 118.700 0.151 0.000 2.819 262 N HA -0.044 4.701 4.740 0.009 0.000 0.284 262 N C -0.816 174.832 175.510 0.230 0.000 1.196 262 N CA 0.044 53.188 53.050 0.156 0.000 1.114 262 N CB -0.344 38.221 38.487 0.130 0.000 1.437 262 N HN 0.112 nan 8.380 nan 0.000 0.518 263 T N 2.949 117.647 114.554 0.239 0.000 2.908 263 T HA -0.089 4.266 4.350 0.009 0.000 0.301 263 T C 0.290 175.192 174.700 0.337 0.000 1.019 263 T CA 0.419 62.672 62.100 0.253 0.000 1.152 263 T CB 0.123 69.113 68.868 0.202 0.000 0.966 263 T HN 0.202 nan 8.240 nan 0.000 0.540 264 Y N 4.987 125.290 120.300 0.005 0.000 2.667 264 Y HA 0.276 4.832 4.550 0.009 0.000 0.340 264 Y C 1.195 177.078 175.900 -0.028 0.000 1.303 264 Y CA -0.869 57.230 58.100 -0.001 0.000 1.769 264 Y CB -0.636 37.794 38.460 -0.051 0.000 1.804 264 Y HN 0.590 nan 8.280 nan 0.000 0.451 265 R N -1.395 119.141 120.500 0.060 0.000 2.929 265 R HA 0.762 5.108 4.340 0.009 0.000 0.259 265 R C -1.473 174.837 176.300 0.018 0.000 1.141 265 R CA -0.781 55.253 56.100 -0.110 0.000 0.991 265 R CB 0.473 30.435 30.300 -0.564 0.000 1.287 265 R HN 0.162 nan 8.270 nan 0.000 0.450 266 c N 0.582 119.126 118.600 -0.094 0.000 2.370 266 c HA 0.716 5.292 4.570 0.009 0.000 0.354 266 c C -0.623 173.430 174.090 -0.061 0.000 1.218 266 c CA -0.277 56.113 56.329 0.102 0.000 2.154 266 c CB -0.039 42.543 42.510 0.119 0.000 2.391 266 c HN 0.511 nan 8.230 nan 0.000 0.540 267 F N 0.324 120.319 119.950 0.074 0.000 2.712 267 F HA 0.383 4.916 4.527 0.009 0.000 0.367 267 F C 1.658 177.512 175.800 0.091 0.000 1.132 267 F CA -0.609 57.437 58.000 0.077 0.000 1.066 267 F CB 0.553 39.595 39.000 0.070 0.000 1.416 267 F HN 0.560 nan 8.300 nan 0.000 0.515 268 S N -0.887 114.981 115.700 0.280 0.000 2.465 268 S HA -0.038 4.437 4.470 0.009 0.000 0.241 268 S C 0.351 175.052 174.600 0.168 0.000 1.000 268 S CA 0.890 59.197 58.200 0.178 0.000 0.964 268 S CB -0.281 63.005 63.200 0.144 0.000 0.763 268 S HN 0.535 nan 8.310 nan 0.000 0.512 269 Q N 0.558 120.481 119.800 0.205 0.000 2.484 269 Q HA 0.545 4.891 4.340 0.009 0.000 0.285 269 Q C -3.129 172.989 176.000 0.197 0.000 1.097 269 Q CA -2.445 53.450 55.803 0.153 0.000 0.802 269 Q CB 1.398 30.196 28.738 0.101 0.000 1.444 269 Q HN 0.032 nan 8.270 nan 0.000 0.429 270 P HA 0.046 nan 4.420 nan 0.000 0.262 270 P C -0.604 176.885 177.300 0.315 0.000 1.182 270 P CA 0.205 63.464 63.100 0.265 0.000 0.761 270 P CB 0.446 32.237 31.700 0.152 0.000 0.795 271 R N 2.844 123.552 120.500 0.346 0.000 2.229 271 R HA 0.239 4.585 4.340 0.009 0.000 0.332 271 R C -0.524 175.859 176.300 0.139 0.000 0.989 271 R CA -0.323 55.886 56.100 0.181 0.000 0.842 271 R CB -0.042 30.331 30.300 0.122 0.000 1.119 271 R HN 0.523 nan 8.270 nan 0.000 0.456 272 H N 5.597 124.661 119.070 -0.010 0.000 2.552 272 H HA 0.226 4.787 4.556 0.009 0.000 0.311 272 H C 0.325 175.539 175.328 -0.189 0.000 1.071 272 H CA -0.254 55.665 56.048 -0.216 0.000 1.307 272 H CB 0.972 30.693 29.762 -0.068 0.000 1.416 272 H HN 0.672 nan 8.280 nan 0.000 0.464 273 I N 2.776 123.039 120.570 -0.512 0.000 2.685 273 I HA -0.110 4.066 4.170 0.009 0.000 0.251 273 I C 1.199 177.084 176.117 -0.386 0.000 1.102 273 I CA 0.268 61.328 61.300 -0.399 0.000 1.442 273 I CB 0.096 37.863 38.000 -0.388 0.000 1.194 273 I HN 0.482 nan 8.210 nan 0.000 0.448 274 S N 1.263 116.700 115.700 -0.439 0.000 4.120 274 S HA 0.160 4.636 4.470 0.009 0.000 0.215 274 S C 0.888 175.346 174.600 -0.236 0.000 1.347 274 S CA -0.356 57.727 58.200 -0.196 0.000 0.889 274 S CB 0.084 63.257 63.200 -0.045 0.000 1.585 274 S HN 0.091 nan 8.310 nan 0.000 0.447 275 V N 1.014 120.807 119.914 -0.201 0.000 2.951 275 V HA 0.292 4.418 4.120 0.009 0.000 0.255 275 V C 1.273 177.437 176.094 0.116 0.000 1.088 275 V CA 1.534 63.800 62.300 -0.056 0.000 1.109 275 V CB -0.548 31.236 31.823 -0.066 0.000 0.724 275 V HN 0.970 nan 8.190 nan 0.000 0.471 279 K N 0.442 120.564 120.400 -0.463 0.000 2.113 279 K HA -0.036 4.290 4.320 0.009 0.000 0.208 279 K C 0.293 176.590 176.600 -0.505 0.000 1.047 279 K CA 1.252 57.216 56.287 -0.538 0.000 0.928 279 K CB -0.297 31.756 32.500 -0.746 0.000 0.716 279 K HN 0.232 nan 8.250 nan 0.000 0.446 280 F N 0.654 120.508 119.950 -0.159 0.000 2.916 280 F HA 0.280 4.813 4.527 0.010 0.000 0.294 280 F C 0.906 176.631 175.800 -0.124 0.000 1.189 280 F CA -0.098 57.831 58.000 -0.119 0.000 1.369 280 F CB 0.771 39.715 39.000 -0.095 0.000 0.961 280 F HN 0.211 nan 8.300 nan 0.000 0.508 281 G N 0.059 108.795 108.800 -0.106 0.000 2.305 281 G HA2 -0.368 3.598 3.960 0.009 0.000 0.287 281 G HA3 -0.368 3.598 3.960 0.009 0.000 0.287 281 G C 0.417 175.329 174.900 0.019 0.000 1.036 281 G CA 0.241 45.272 45.100 -0.116 0.000 0.887 281 G HN 0.627 nan 8.290 nan 0.000 0.505 282 F N -2.025 117.965 119.950 0.067 0.000 3.069 282 F HA -0.256 4.277 4.527 0.009 0.000 0.285 282 F C 1.154 176.994 175.800 0.068 0.000 0.827 282 F CA 0.925 58.959 58.000 0.058 0.000 1.108 282 F CB -1.659 37.356 39.000 0.025 0.000 1.252 282 F HN 0.421 nan 8.300 nan 0.000 0.483 283 S N -0.091 115.742 115.700 0.222 0.000 2.648 283 S HA 0.701 5.176 4.470 0.009 0.000 0.305 283 S C -0.612 174.054 174.600 0.111 0.000 1.094 283 S CA -0.761 57.526 58.200 0.144 0.000 0.983 283 S CB 2.129 65.386 63.200 0.096 0.000 1.101 283 S HN 0.178 nan 8.310 nan 0.000 0.514 284 L N 4.880 126.134 121.223 0.050 0.000 2.313 284 L HA 0.378 4.724 4.340 0.009 0.000 0.282 284 L C -1.235 175.528 176.870 -0.178 0.000 1.092 284 L CA -1.525 53.306 54.840 -0.015 0.000 0.831 284 L CB 0.453 42.528 42.059 0.027 0.000 1.159 284 L HN 0.435 nan 8.230 nan 0.000 0.442 285 P HA -0.157 nan 4.420 nan 0.000 0.215 285 P C -0.899 176.321 177.300 -0.134 0.000 1.153 285 P CA 1.466 64.238 63.100 -0.547 0.000 0.853 285 P CB -0.087 30.838 31.700 -1.292 0.000 0.788 286 Y N -6.144 113.978 120.300 -0.297 0.000 2.558 286 Y HA 0.456 5.011 4.550 0.009 0.000 0.333 286 Y C 0.797 176.624 175.900 -0.122 0.000 1.125 286 Y CA -1.175 56.818 58.100 -0.177 0.000 1.039 286 Y CB 0.614 38.966 38.460 -0.180 0.000 1.331 286 Y HN -0.335 nan 8.280 nan 0.000 0.456 287 V N 1.880 121.792 119.914 -0.004 0.000 2.828 287 V HA -0.241 3.885 4.120 0.009 0.000 0.260 287 V C 1.053 177.020 176.094 -0.211 0.000 1.101 287 V CA 2.363 64.620 62.300 -0.072 0.000 1.123 287 V CB -0.393 31.424 31.823 -0.009 0.000 0.704 287 V HN 0.956 nan 8.190 nan 0.000 0.493 288 Q N -1.253 118.397 119.800 -0.250 0.000 2.320 288 Q HA 0.117 4.462 4.340 0.009 0.000 0.201 288 Q C 0.179 175.632 176.000 -0.911 0.000 0.910 288 Q CA -0.104 55.206 55.803 -0.823 0.000 0.946 288 Q CB -0.076 28.351 28.738 -0.519 0.000 1.062 288 Q HN 0.733 nan 8.270 nan 0.000 0.503 289 Y N 0.110 119.762 120.300 -1.080 0.000 2.465 289 Y HA 0.118 4.673 4.550 0.009 0.000 0.331 289 Y C -0.212 175.224 175.900 -0.774 0.000 1.102 289 Y CA -0.676 56.758 58.100 -1.110 0.000 1.358 289 Y CB 0.194 37.843 38.460 -1.352 0.000 1.213 289 Y HN 0.108 nan 8.280 nan 0.000 0.525 290 F N 4.749 123.990 119.950 -1.181 0.000 2.815 290 F HA 0.476 5.009 4.527 0.010 0.000 0.335 290 F C 0.527 175.868 175.800 -0.765 0.000 1.179 290 F CA -0.497 56.917 58.000 -0.976 0.000 1.204 290 F CB 0.011 38.740 39.000 -0.451 0.000 1.050 290 F HN 0.588 nan 8.300 nan 0.000 0.510 291 G N -0.505 107.572 108.800 -1.205 0.000 2.531 291 G HA2 0.494 4.459 3.960 0.009 0.000 0.313 291 G HA3 0.494 4.459 3.960 0.009 0.000 0.313 291 G C 0.673 175.395 174.900 -0.297 0.000 1.238 291 G CA 0.109 44.842 45.100 -0.612 0.000 0.994 291 G HN 0.820 nan 8.290 nan 0.000 0.493 292 G N -1.758 107.014 108.800 -0.047 0.000 3.127 292 G HA2 -0.144 3.822 3.960 0.009 0.000 0.280 292 G HA3 -0.144 3.822 3.960 0.009 0.000 0.280 292 G C -0.115 174.778 174.900 -0.012 0.000 1.491 292 G CA 0.525 45.657 45.100 0.052 0.000 1.029 292 G HN 1.669 nan 8.290 nan 0.000 0.582 293 V N 1.795 121.650 119.914 -0.099 0.000 2.531 293 V HA 0.767 4.893 4.120 0.009 0.000 0.301 293 V C 0.195 176.124 176.094 -0.275 0.000 1.034 293 V CA 0.342 62.562 62.300 -0.133 0.000 0.865 293 V CB 1.447 33.198 31.823 -0.120 0.000 0.995 293 V HN 1.734 nan 8.190 nan 0.000 0.424 294 S N 2.848 118.429 115.700 -0.198 0.000 2.638 294 S HA 0.987 5.462 4.470 0.009 0.000 0.274 294 S C -0.786 173.847 174.600 0.055 0.000 1.157 294 S CA -0.405 57.646 58.200 -0.249 0.000 0.826 294 S CB 2.332 65.078 63.200 -0.758 0.000 1.139 294 S HN 1.600 nan 8.310 nan 0.000 0.474 295 A N 0.525 123.438 122.820 0.154 0.000 2.486 295 A HA 0.848 5.173 4.320 0.009 0.000 0.300 295 A C -1.758 176.084 177.584 0.429 0.000 1.048 295 A CA -0.621 51.578 52.037 0.270 0.000 0.696 295 A CB 1.080 20.166 19.000 0.143 0.000 1.278 295 A HN 0.759 nan 8.150 nan 0.000 0.405 296 L N 1.136 122.659 121.223 0.500 0.000 2.409 296 L HA 0.619 4.965 4.340 0.009 0.000 0.262 296 L C 0.761 177.898 176.870 0.445 0.000 0.992 296 L CA -0.188 54.952 54.840 0.500 0.000 0.817 296 L CB 2.244 44.681 42.059 0.631 0.000 1.350 296 L HN 0.889 nan 8.230 nan 0.000 0.411 297 S N 0.693 116.612 115.700 0.366 0.000 2.634 297 S HA 0.273 4.748 4.470 0.009 0.000 0.261 297 S C 1.032 175.896 174.600 0.440 0.000 1.271 297 S CA -0.240 58.165 58.200 0.342 0.000 0.985 297 S CB 0.846 64.192 63.200 0.244 0.000 0.968 297 S HN 0.704 nan 8.310 nan 0.000 0.568 298 K N -0.171 120.514 120.400 0.475 0.000 2.057 298 K HA -0.167 4.159 4.320 0.009 0.000 0.207 298 K C 2.156 178.960 176.600 0.340 0.000 1.049 298 K CA 1.452 58.048 56.287 0.514 0.000 0.931 298 K CB -0.295 32.507 32.500 0.503 0.000 0.714 298 K HN 0.566 nan 8.250 nan 0.000 0.440 299 Q N 0.904 120.854 119.800 0.250 0.000 2.079 299 Q HA -0.127 4.218 4.340 0.009 0.000 0.200 299 Q C 1.936 178.023 176.000 0.144 0.000 0.974 299 Q CA 1.674 57.579 55.803 0.171 0.000 0.840 299 Q CB -0.017 28.801 28.738 0.132 0.000 0.898 299 Q HN 0.395 nan 8.270 nan 0.000 0.430 300 Q N -1.251 118.654 119.800 0.175 0.000 2.084 300 Q HA -0.147 4.199 4.340 0.009 0.000 0.202 300 Q C 1.818 177.887 176.000 0.114 0.000 0.978 300 Q CA 1.343 57.231 55.803 0.141 0.000 0.844 300 Q CB -0.260 28.591 28.738 0.187 0.000 0.898 300 Q HN 0.357 nan 8.270 nan 0.000 0.426 301 F N 0.925 120.869 119.950 -0.010 0.000 2.084 301 F HA -0.217 4.315 4.527 0.009 0.000 0.296 301 F C 1.758 177.383 175.800 -0.291 0.000 1.111 301 F CA 0.868 58.745 58.000 -0.206 0.000 1.224 301 F CB -0.090 38.690 39.000 -0.366 0.000 0.991 301 F HN 0.005 nan 8.300 nan 0.000 0.471 302 L N 0.666 121.874 121.223 -0.025 0.000 2.079 302 L HA -0.233 4.113 4.340 0.009 0.000 0.210 302 L C 2.884 179.669 176.870 -0.143 0.000 1.081 302 L CA 2.134 56.920 54.840 -0.090 0.000 0.752 302 L CB -1.737 40.365 42.059 0.072 0.000 0.896 302 L HN 0.435 nan 8.230 nan 0.000 0.433 303 S N -0.387 115.260 115.700 -0.089 0.000 2.442 303 S HA -0.134 4.342 4.470 0.009 0.000 0.236 303 S C 1.601 176.127 174.600 -0.122 0.000 1.007 303 S CA 1.123 59.277 58.200 -0.076 0.000 0.965 303 S CB -0.752 62.429 63.200 -0.031 0.000 0.773 303 S HN 0.599 nan 8.310 nan 0.000 0.504 304 I N -1.475 118.972 120.570 -0.206 0.000 3.891 304 I HA 0.378 4.553 4.170 0.009 0.000 0.331 304 I C 0.560 176.514 176.117 -0.273 0.000 1.406 304 I CA -0.132 61.046 61.300 -0.204 0.000 1.139 304 I CB -1.013 36.868 38.000 -0.197 0.000 1.056 304 I HN 0.369 nan 8.210 nan 0.000 0.399 305 N N 1.996 120.514 118.700 -0.303 0.000 2.747 305 N HA -0.185 4.560 4.740 0.009 0.000 0.249 305 N C 0.865 176.073 175.510 -0.505 0.000 1.107 305 N CA 0.262 53.133 53.050 -0.298 0.000 0.707 305 N CB -0.962 37.421 38.487 -0.174 0.000 1.054 305 N HN 0.937 nan 8.380 nan 0.000 0.555 306 G N -0.638 107.566 108.800 -0.993 0.000 2.564 306 G HA2 -0.328 3.638 3.960 0.009 0.000 0.273 306 G HA3 -0.328 3.638 3.960 0.009 0.000 0.273 306 G C -0.279 174.086 174.900 -0.892 0.000 1.242 306 G CA 0.452 44.450 45.100 -1.837 0.000 0.951 306 G HN 0.278 nan 8.290 nan 0.000 0.564 307 F N 2.403 122.008 119.950 -0.576 0.000 2.457 307 F HA 0.645 5.177 4.527 0.009 0.000 0.330 307 F C -1.425 174.241 175.800 -0.224 0.000 1.069 307 F CA -2.290 55.500 58.000 -0.350 0.000 1.009 307 F CB 0.931 39.754 39.000 -0.295 0.000 1.276 307 F HN 0.336 nan 8.300 nan 0.000 0.492 308 P HA 0.162 nan 4.420 nan 0.000 0.275 308 P C -0.466 176.846 177.300 0.020 0.000 1.228 308 P CA -0.128 63.004 63.100 0.053 0.000 0.786 308 P CB 1.132 32.922 31.700 0.150 0.000 0.927 309 N N 1.767 120.466 118.700 -0.002 0.000 2.282 309 N HA 0.026 4.772 4.740 0.009 0.000 0.185 309 N C 0.728 176.131 175.510 -0.179 0.000 1.099 309 N CA 0.322 53.312 53.050 -0.100 0.000 0.878 309 N CB -0.098 38.367 38.487 -0.038 0.000 0.993 309 N HN 0.511 nan 8.380 nan 0.000 0.481 310 N N -0.016 118.659 118.700 -0.042 0.000 2.383 310 N HA 0.016 4.761 4.740 0.009 0.000 0.192 310 N C -0.748 174.654 175.510 -0.181 0.000 1.141 310 N CA 0.004 53.021 53.050 -0.055 0.000 0.851 310 N CB 0.159 38.635 38.487 -0.018 0.000 0.976 310 N HN 0.118 nan 8.380 nan 0.000 0.465 311 Y N 0.167 120.298 120.300 -0.281 0.000 2.434 311 Y HA 0.239 4.795 4.550 0.009 0.000 0.341 311 Y C -0.650 175.056 175.900 -0.324 0.000 0.965 311 Y CA -0.908 57.071 58.100 -0.202 0.000 1.205 311 Y CB 0.047 38.390 38.460 -0.194 0.000 1.121 311 Y HN -0.014 nan 8.280 nan 0.000 0.507 312 W N 2.143 123.466 121.300 0.038 0.000 2.551 312 W HA 0.635 5.300 4.660 0.008 0.000 0.330 312 W C 0.427 176.992 176.519 0.076 0.000 1.063 312 W CA -0.354 57.016 57.345 0.043 0.000 1.222 312 W CB 1.654 31.126 29.460 0.021 0.000 1.349 312 W HN 0.848 nan 8.180 nan 0.000 0.536 313 G N 1.423 110.434 108.800 0.351 0.000 2.781 313 G HA2 -0.263 3.703 3.960 0.009 0.000 0.683 313 G HA3 -0.263 3.703 3.960 0.009 0.000 0.683 313 G C -1.208 173.861 174.900 0.280 0.000 1.390 313 G CA -1.113 44.174 45.100 0.312 0.000 0.850 313 G HN 0.746 nan 8.290 nan 0.000 0.557 314 W N 1.150 122.540 121.300 0.150 0.000 2.158 314 W HA 0.507 5.172 4.660 0.009 0.000 0.339 314 W C 0.941 177.512 176.519 0.087 0.000 1.294 314 W CA 2.207 59.627 57.345 0.125 0.000 1.231 314 W CB 0.568 30.091 29.460 0.104 0.000 1.143 314 W HN 2.432 nan 8.180 nan 0.000 0.571 315 G N 2.688 110.683 108.800 -1.342 0.000 2.722 315 G HA2 0.361 4.326 3.960 0.009 0.000 0.686 315 G HA3 0.361 4.326 3.960 0.009 0.000 0.686 315 G C 0.590 175.160 174.900 -0.551 0.000 1.282 315 G CA 0.144 44.424 45.100 -1.367 0.000 0.817 315 G HN 2.157 nan 8.290 nan 0.000 0.605 316 G N 0.539 109.053 108.800 -0.476 0.000 2.347 316 G HA2 -0.205 3.761 3.960 0.009 0.000 0.247 316 G HA3 -0.205 3.761 3.960 0.009 0.000 0.247 316 G C 1.433 176.014 174.900 -0.532 0.000 1.037 316 G CA 1.465 46.394 45.100 -0.284 0.000 0.622 316 G HN 2.274 nan 8.290 nan 0.000 0.521 317 E N 2.178 121.951 120.200 -0.712 0.000 2.153 317 E HA -0.157 4.199 4.350 0.009 0.000 0.194 317 E C 1.759 177.967 176.600 -0.653 0.000 0.988 317 E CA 2.127 57.910 56.400 -1.027 0.000 0.811 317 E CB -0.666 28.625 29.700 -0.682 0.000 0.746 317 E HN 0.595 nan 8.360 nan 0.000 0.466 318 D N 1.080 121.210 120.400 -0.450 0.000 2.224 318 D HA -0.154 4.492 4.640 0.009 0.000 0.205 318 D C 1.274 177.452 176.300 -0.204 0.000 0.965 318 D CA 0.830 54.636 54.000 -0.322 0.000 0.852 318 D CB -0.481 40.156 40.800 -0.273 0.000 0.947 318 D HN 0.165 nan 8.370 nan 0.000 0.494 319 D N 0.831 121.126 120.400 -0.175 0.000 2.183 319 D HA -0.145 4.500 4.640 0.009 0.000 0.203 319 D C 1.651 177.911 176.300 -0.067 0.000 0.969 319 D CA 0.767 54.739 54.000 -0.047 0.000 0.842 319 D CB -0.068 40.741 40.800 0.014 0.000 0.957 319 D HN 0.333 nan 8.370 nan 0.000 0.484 320 D N 1.108 121.376 120.400 -0.219 0.000 2.084 320 D HA -0.120 4.526 4.640 0.009 0.000 0.194 320 D C 2.376 178.567 176.300 -0.181 0.000 0.990 320 D CA 0.558 54.443 54.000 -0.192 0.000 0.826 320 D CB 0.063 40.630 40.800 -0.389 0.000 0.971 320 D HN 0.152 nan 8.370 nan 0.000 0.453 321 I N 0.248 120.647 120.570 -0.284 0.000 2.151 321 I HA -0.316 3.859 4.170 0.009 0.000 0.243 321 I C 2.538 178.467 176.117 -0.313 0.000 1.080 321 I CA 1.241 62.358 61.300 -0.304 0.000 1.339 321 I CB -0.543 37.169 38.000 -0.481 0.000 1.039 321 I HN 0.131 nan 8.210 nan 0.000 0.409 322 Y N 2.426 122.470 120.300 -0.428 0.000 2.081 322 Y HA -0.354 4.201 4.550 0.009 0.000 0.280 322 Y C 2.425 178.101 175.900 -0.373 0.000 1.163 322 Y CA 2.017 59.820 58.100 -0.494 0.000 1.135 322 Y CB -0.500 37.754 38.460 -0.344 0.000 0.970 322 Y HN 0.205 nan 8.280 nan 0.000 0.498 323 N N 0.433 118.980 118.700 -0.254 0.000 2.061 323 N HA -0.196 4.550 4.740 0.009 0.000 0.193 323 N C 1.917 177.205 175.510 -0.370 0.000 1.030 323 N CA 1.869 54.691 53.050 -0.381 0.000 0.856 323 N CB -0.492 37.917 38.487 -0.130 0.000 1.023 323 N HN 0.428 nan 8.380 nan 0.000 0.424 324 R N 0.475 120.877 120.500 -0.163 0.000 2.103 324 R HA -0.066 4.280 4.340 0.009 0.000 0.242 324 R C 2.284 178.490 176.300 -0.155 0.000 1.142 324 R CA 1.000 57.065 56.100 -0.060 0.000 0.960 324 R CB -0.520 29.733 30.300 -0.079 0.000 0.858 324 R HN 0.252 nan 8.270 nan 0.000 0.439 325 L N 0.014 121.047 121.223 -0.316 0.000 2.017 325 L HA -0.192 4.154 4.340 0.009 0.000 0.208 325 L C 2.765 179.440 176.870 -0.325 0.000 1.073 325 L CA 1.400 56.044 54.840 -0.328 0.000 0.745 325 L CB -0.745 41.025 42.059 -0.481 0.000 0.894 325 L HN 0.253 nan 8.230 nan 0.000 0.432 326 A N 0.193 122.707 122.820 -0.510 0.000 1.865 326 A HA -0.226 4.100 4.320 0.009 0.000 0.217 326 A C 2.100 179.522 177.584 -0.270 0.000 1.191 326 A CA 1.621 53.372 52.037 -0.477 0.000 0.623 326 A CB -1.130 17.454 19.000 -0.693 0.000 0.826 326 A HN 0.384 nan 8.150 nan 0.000 0.444 327 F N -1.329 118.519 119.950 -0.171 0.000 2.583 327 F HA -0.086 4.446 4.527 0.009 0.000 0.297 327 F C 1.958 177.697 175.800 -0.101 0.000 1.131 327 F CA 0.613 58.545 58.000 -0.114 0.000 1.467 327 F CB 0.126 39.067 39.000 -0.098 0.000 1.097 327 F HN 0.042 nan 8.300 nan 0.000 0.586 328 R N 0.258 120.781 120.500 0.039 0.000 2.546 328 R HA 0.291 4.636 4.340 0.009 0.000 0.320 328 R C 0.424 176.709 176.300 -0.025 0.000 1.021 328 R CA 0.082 56.182 56.100 0.001 0.000 1.088 328 R CB -0.038 30.246 30.300 -0.027 0.000 1.278 328 R HN 0.199 nan 8.270 nan 0.000 0.557 332 V N 2.007 121.921 119.914 -0.000 0.000 2.409 332 V HA 0.744 4.869 4.120 0.009 0.000 0.291 332 V C 0.400 176.543 176.094 0.081 0.000 1.020 332 V CA -0.205 62.140 62.300 0.075 0.000 0.848 332 V CB 1.340 33.253 31.823 0.151 0.000 0.990 332 V HN 1.012 nan 8.190 nan 0.000 0.430 333 S N 6.346 122.088 115.700 0.070 0.000 2.610 333 S HA 0.751 5.226 4.470 0.009 0.000 0.273 333 S C -0.353 174.214 174.600 -0.055 0.000 1.274 333 S CA -0.496 57.693 58.200 -0.018 0.000 1.023 333 S CB 0.670 63.824 63.200 -0.077 0.000 0.962 333 S HN 0.745 nan 8.310 nan 0.000 0.523 334 R N 2.065 122.503 120.500 -0.102 0.000 2.594 334 R HA 0.427 4.772 4.340 0.009 0.000 0.265 334 R C -2.772 173.457 176.300 -0.120 0.000 1.070 334 R CA -1.486 54.557 56.100 -0.094 0.000 0.909 334 R CB 1.895 32.206 30.300 0.019 0.000 1.243 334 R HN 0.570 nan 8.270 nan 0.000 0.455 335 P HA 0.033 nan 4.420 nan 0.000 0.274 335 P C -0.906 176.372 177.300 -0.037 0.000 1.237 335 P CA -0.447 62.605 63.100 -0.080 0.000 0.793 335 P CB 0.609 32.274 31.700 -0.058 0.000 0.977 336 N N -0.029 118.658 118.700 -0.022 0.000 2.371 336 N HA 0.032 4.778 4.740 0.009 0.000 0.243 336 N C 1.072 176.579 175.510 -0.005 0.000 1.287 336 N CA -0.361 52.683 53.050 -0.011 0.000 0.911 336 N CB 0.565 39.044 38.487 -0.013 0.000 1.142 336 N HN 0.370 nan 8.380 nan 0.000 0.451 337 A N 1.043 123.866 122.820 0.006 0.000 2.076 337 A HA -0.088 4.237 4.320 0.009 0.000 0.220 337 A C 2.028 179.605 177.584 -0.011 0.000 1.160 337 A CA 1.184 53.232 52.037 0.018 0.000 0.653 337 A CB -0.560 18.460 19.000 0.033 0.000 0.801 337 A HN 0.532 nan 8.150 nan 0.000 0.455 338 V N 0.126 120.021 119.914 -0.032 0.000 2.379 338 V HA -0.127 3.998 4.120 0.009 0.000 0.243 338 V C 2.279 178.338 176.094 -0.059 0.000 1.035 338 V CA 1.547 63.808 62.300 -0.064 0.000 1.035 338 V CB -0.504 31.280 31.823 -0.065 0.000 0.673 338 V HN 0.780 nan 8.190 nan 0.000 0.457 339 I N -0.488 120.062 120.570 -0.033 0.000 3.564 339 I HA 0.188 4.364 4.170 0.009 0.000 0.294 339 I C 1.564 177.686 176.117 0.008 0.000 1.289 339 I CA 1.141 62.438 61.300 -0.006 0.000 1.325 339 I CB -0.378 37.633 38.000 0.018 0.000 1.039 339 I HN 0.225 nan 8.210 nan 0.000 0.474 340 G N 1.593 110.392 108.800 -0.002 0.000 3.434 340 G HA2 0.147 4.112 3.960 0.009 0.000 0.258 340 G HA3 0.147 4.112 3.960 0.009 0.000 0.258 340 G C 0.287 175.209 174.900 0.037 0.000 1.128 340 G CA -0.460 44.646 45.100 0.010 0.000 0.792 340 G HN 0.150 nan 8.290 nan 0.000 0.539 341 K N 0.534 120.938 120.400 0.006 0.000 2.484 341 K HA 0.188 4.514 4.320 0.009 0.000 0.280 341 K C -0.580 176.082 176.600 0.105 0.000 1.013 341 K CA 0.234 56.537 56.287 0.027 0.000 1.029 341 K CB 0.870 33.248 32.500 -0.203 0.000 0.902 341 K HN 0.085 nan 8.250 nan 0.000 0.481 342 C N 3.114 122.554 119.300 0.233 0.000 2.609 342 C HA 0.430 4.896 4.460 0.009 0.000 0.313 342 C C 0.528 175.629 174.990 0.185 0.000 1.175 342 C CA -0.954 58.164 59.018 0.166 0.000 1.434 342 C CB 1.657 29.476 27.740 0.133 0.000 2.005 342 C HN 0.792 nan 8.230 nan 0.000 0.471 346 R N 3.986 124.391 120.500 -0.158 0.000 2.623 346 R HA 0.396 4.742 4.340 0.009 0.000 0.271 346 R C -0.496 175.787 176.300 -0.028 0.000 1.043 346 R CA 0.225 56.231 56.100 -0.155 0.000 1.083 346 R CB 0.265 30.495 30.300 -0.118 0.000 0.974 346 R HN 0.789 nan 8.270 nan 0.000 0.436 347 H N -3.250 115.805 119.070 -0.025 0.000 2.948 347 H HA 0.424 4.986 4.556 0.009 0.000 0.315 347 H C -1.136 174.175 175.328 -0.028 0.000 1.360 347 H CA -0.981 55.077 56.048 0.017 0.000 1.125 347 H CB 0.449 30.276 29.762 0.107 0.000 1.844 347 H HN 0.459 nan 8.280 nan 0.000 0.529 348 S N 0.469 116.276 115.700 0.178 0.000 2.541 348 S HA 0.372 4.847 4.470 0.009 0.000 0.283 348 S C 0.216 174.926 174.600 0.183 0.000 1.196 348 S CA -1.068 57.183 58.200 0.086 0.000 1.062 348 S CB 1.460 64.679 63.200 0.032 0.000 1.009 348 S HN 0.864 nan 8.310 nan 0.000 0.502 349 R N 2.218 122.762 120.500 0.073 0.000 2.501 349 R HA 0.010 4.355 4.340 0.009 0.000 0.319 349 R C -0.816 175.492 176.300 0.012 0.000 0.913 349 R CA 0.397 56.520 56.100 0.038 0.000 1.104 349 R CB -1.074 29.192 30.300 -0.057 0.000 0.901 349 R HN 0.638 nan 8.270 nan 0.000 0.407 350 D N 4.167 124.556 120.400 -0.019 0.000 2.443 350 D HA 0.006 4.652 4.640 0.009 0.000 0.239 350 D C -0.011 176.274 176.300 -0.025 0.000 1.136 350 D CA 0.371 54.332 54.000 -0.065 0.000 0.879 350 D CB 0.613 41.312 40.800 -0.168 0.000 1.195 350 D HN 0.448 nan 8.370 nan 0.000 0.443 351 K N 1.789 122.174 120.400 -0.025 0.000 2.258 351 K HA 0.059 4.385 4.320 0.009 0.000 0.264 351 K C 0.633 177.252 176.600 0.033 0.000 1.007 351 K CA -0.429 55.862 56.287 0.006 0.000 0.941 351 K CB 0.593 33.093 32.500 -0.000 0.000 0.966 351 K HN 0.175 nan 8.250 nan 0.000 0.480 352 K N 0.578 121.017 120.400 0.066 0.000 3.341 352 K HA -0.215 4.110 4.320 0.009 0.000 0.305 352 K C -0.560 176.149 176.600 0.182 0.000 1.270 352 K CA 1.047 57.402 56.287 0.114 0.000 0.897 352 K CB -1.975 30.593 32.500 0.113 0.000 1.264 352 K HN 0.816 nan 8.250 nan 0.000 0.468 353 N N 0.775 119.574 118.700 0.165 0.000 2.636 353 N HA 0.107 4.852 4.740 0.009 0.000 0.287 353 N C -0.981 174.670 175.510 0.236 0.000 1.817 353 N CA -0.191 53.006 53.050 0.245 0.000 0.842 353 N CB 0.677 39.290 38.487 0.210 0.000 1.353 353 N HN 0.056 nan 8.380 nan 0.000 0.500 354 E N 0.315 120.631 120.200 0.193 0.000 2.371 354 E HA 0.344 4.700 4.350 0.009 0.000 0.257 354 E C -2.326 174.423 176.600 0.250 0.000 1.134 354 E CA -1.748 54.750 56.400 0.163 0.000 0.919 354 E CB 0.277 30.042 29.700 0.108 0.000 1.025 354 E HN 0.254 nan 8.360 nan 0.000 0.438 355 P HA -0.069 nan 4.420 nan 0.000 0.261 355 P C -0.694 176.738 177.300 0.220 0.000 1.183 355 P CA 0.111 63.414 63.100 0.339 0.000 0.761 355 P CB 0.276 32.114 31.700 0.230 0.000 0.785 356 N N 5.416 124.237 118.700 0.202 0.000 2.431 356 N HA 0.045 4.791 4.740 0.009 0.000 0.265 356 N C -1.600 173.927 175.510 0.027 0.000 1.184 356 N CA -1.885 51.228 53.050 0.104 0.000 0.943 356 N CB 0.276 38.811 38.487 0.081 0.000 1.080 356 N HN 0.200 nan 8.380 nan 0.000 0.477 357 P HA -0.020 nan 4.420 nan 0.000 0.226 357 P C 0.244 177.553 177.300 0.015 0.000 1.153 357 P CA 1.120 64.241 63.100 0.035 0.000 0.777 357 P CB 0.339 32.071 31.700 0.053 0.000 0.794 358 Q N -0.724 119.068 119.800 -0.012 0.000 2.352 358 Q HA 0.090 4.436 4.340 0.009 0.000 0.212 358 Q C 2.060 178.025 176.000 -0.060 0.000 0.888 358 Q CA -0.150 55.643 55.803 -0.016 0.000 0.934 358 Q CB -0.193 28.528 28.738 -0.028 0.000 1.093 358 Q HN 0.335 nan 8.270 nan 0.000 0.523 359 R N 0.715 121.133 120.500 -0.137 0.000 2.140 359 R HA -0.205 4.140 4.340 0.009 0.000 0.250 359 R C 1.515 177.775 176.300 -0.066 0.000 1.150 359 R CA 1.915 57.938 56.100 -0.127 0.000 0.966 359 R CB -1.014 29.112 30.300 -0.290 0.000 0.869 359 R HN 0.198 nan 8.270 nan 0.000 0.445 360 F N 1.391 121.384 119.950 0.071 0.000 2.171 360 F HA -0.144 4.389 4.527 0.010 0.000 0.300 360 F C 2.350 178.156 175.800 0.011 0.000 1.090 360 F CA 1.255 59.278 58.000 0.038 0.000 1.293 360 F CB -0.256 38.761 39.000 0.028 0.000 1.013 360 F HN 0.237 nan 8.300 nan 0.000 0.486 361 D N 0.101 120.607 120.400 0.178 0.000 2.123 361 D HA -0.114 4.531 4.640 0.009 0.000 0.200 361 D C 2.205 178.539 176.300 0.057 0.000 0.976 361 D CA 1.016 55.080 54.000 0.106 0.000 0.831 361 D CB 0.048 40.924 40.800 0.127 0.000 0.974 361 D HN 0.055 nan 8.370 nan 0.000 0.469 362 R N 0.181 120.717 120.500 0.060 0.000 2.081 362 R HA -0.042 4.304 4.340 0.009 0.000 0.235 362 R C 2.499 178.886 176.300 0.146 0.000 1.131 362 R CA 1.054 57.186 56.100 0.053 0.000 0.960 362 R CB -0.530 29.632 30.300 -0.229 0.000 0.856 362 R HN 0.326 nan 8.270 nan 0.000 0.436 363 I N 1.019 121.701 120.570 0.187 0.000 2.657 363 I HA -0.226 3.950 4.170 0.009 0.000 0.261 363 I C 1.993 178.146 176.117 0.059 0.000 1.212 363 I CA 0.920 62.321 61.300 0.168 0.000 1.453 363 I CB -0.105 37.997 38.000 0.171 0.000 1.092 363 I HN 0.204 nan 8.210 nan 0.000 0.452 364 A N -1.239 121.523 122.820 -0.096 0.000 2.275 364 A HA 0.029 4.354 4.320 0.009 0.000 0.212 364 A C 1.089 178.416 177.584 -0.428 0.000 1.201 364 A CA 0.378 52.262 52.037 -0.255 0.000 0.843 364 A CB -0.659 18.135 19.000 -0.343 0.000 0.873 364 A HN 0.535 nan 8.150 nan 0.000 0.492 365 H N -2.252 116.886 119.070 0.114 0.000 2.767 365 H HA 0.117 4.678 4.556 0.009 0.000 0.260 365 H C 1.503 176.872 175.328 0.069 0.000 1.172 365 H CA 0.385 56.474 56.048 0.068 0.000 1.048 365 H CB 0.527 30.310 29.762 0.036 0.000 1.697 365 H HN 0.288 nan 8.280 nan 0.000 0.606 366 T N 0.936 115.608 114.554 0.196 0.000 2.624 366 T HA -0.292 4.064 4.350 0.009 0.000 0.268 366 T C 2.069 176.819 174.700 0.084 0.000 1.041 366 T CA 2.011 64.232 62.100 0.202 0.000 1.159 366 T CB -0.038 69.005 68.868 0.292 0.000 0.863 366 T HN 0.256 nan 8.240 nan 0.000 0.434 367 K N 1.571 121.921 120.400 -0.084 0.000 2.052 367 K HA -0.232 4.094 4.320 0.009 0.000 0.215 367 K C 2.289 178.705 176.600 -0.307 0.000 1.053 367 K CA 2.216 58.088 56.287 -0.692 0.000 0.934 367 K CB -0.251 31.649 32.500 -0.999 0.000 0.717 367 K HN 0.690 nan 8.250 nan 0.000 0.450 368 E N -0.174 119.945 120.200 -0.136 0.000 2.042 368 E HA -0.055 4.301 4.350 0.009 0.000 0.189 368 E C 0.865 177.441 176.600 -0.039 0.000 0.974 368 E CA 0.975 57.325 56.400 -0.084 0.000 0.806 368 E CB -1.081 28.588 29.700 -0.052 0.000 0.769 368 E HN 0.427 nan 8.360 nan 0.000 0.451 372 S N -1.921 113.765 115.700 -0.023 0.000 2.511 372 S HA 0.139 4.615 4.470 0.009 0.000 0.214 372 S C 0.242 174.840 174.600 -0.002 0.000 0.997 372 S CA 0.153 58.345 58.200 -0.013 0.000 0.908 372 S CB 0.324 63.518 63.200 -0.010 0.000 0.803 372 S HN 0.299 nan 8.310 nan 0.000 0.504 373 D N 0.238 120.637 120.400 -0.001 0.000 2.462 373 D HA 0.658 5.303 4.640 0.009 0.000 0.245 373 D C 0.195 176.489 176.300 -0.010 0.000 1.122 373 D CA 0.217 54.223 54.000 0.010 0.000 0.864 373 D CB 1.033 41.853 40.800 0.032 0.000 1.098 373 D HN 0.325 nan 8.370 nan 0.000 0.541 374 G N 2.399 111.185 108.800 -0.023 0.000 2.566 374 G HA2 -0.061 3.905 3.960 0.009 0.000 0.138 374 G HA3 -0.061 3.905 3.960 0.009 0.000 0.138 374 G C 0.424 175.286 174.900 -0.062 0.000 1.133 374 G CA -0.329 44.730 45.100 -0.068 0.000 1.037 374 G HN 0.422 nan 8.290 nan 0.000 0.491 375 L N 1.311 122.462 121.223 -0.121 0.000 2.042 375 L HA -0.099 4.247 4.340 0.009 0.000 0.210 375 L C 2.732 179.609 176.870 0.011 0.000 1.076 375 L CA 2.353 57.162 54.840 -0.050 0.000 0.749 375 L CB -0.373 41.630 42.059 -0.095 0.000 0.893 375 L HN 0.715 nan 8.230 nan 0.000 0.432 376 N N -1.237 117.456 118.700 -0.012 0.000 2.609 376 N HA -0.130 4.615 4.740 0.009 0.000 0.190 376 N C 0.942 176.466 175.510 0.022 0.000 1.157 376 N CA 1.095 54.150 53.050 0.009 0.000 0.918 376 N CB -0.267 38.216 38.487 -0.007 0.000 0.978 376 N HN 0.311 nan 8.380 nan 0.000 0.448 377 S N -1.713 114.004 115.700 0.028 0.000 2.937 377 S HA 0.254 4.730 4.470 0.009 0.000 0.252 377 S C -0.065 174.576 174.600 0.069 0.000 1.022 377 S CA -0.888 57.337 58.200 0.041 0.000 1.079 377 S CB -0.392 62.827 63.200 0.031 0.000 1.035 377 S HN 0.168 nan 8.310 nan 0.000 0.594 378 L N 3.934 125.211 121.223 0.091 0.000 2.367 378 L HA 0.645 4.991 4.340 0.009 0.000 0.275 378 L C -0.169 176.816 176.870 0.192 0.000 1.129 378 L CA 0.997 55.928 54.840 0.152 0.000 0.839 378 L CB 0.800 42.972 42.059 0.188 0.000 1.133 378 L HN 0.465 nan 8.230 nan 0.000 0.453 379 T N 2.523 117.218 114.554 0.234 0.000 2.933 379 T HA 0.768 5.123 4.350 0.009 0.000 0.305 379 T C -0.821 174.072 174.700 0.322 0.000 1.092 379 T CA -0.406 61.801 62.100 0.178 0.000 1.008 379 T CB 1.404 70.334 68.868 0.103 0.000 1.102 379 T HN 0.807 nan 8.240 nan 0.000 0.469 383 L N 1.963 123.263 121.223 0.128 0.000 2.375 383 L HA 0.449 4.795 4.340 0.009 0.000 0.215 383 L C 0.769 177.690 176.870 0.085 0.000 1.108 383 L CA 0.922 55.821 54.840 0.098 0.000 0.830 383 L CB 0.376 42.497 42.059 0.103 0.000 0.959 383 L HN 0.779 nan 8.230 nan 0.000 0.457 384 E N -0.123 120.133 120.200 0.093 0.000 2.748 384 E HA 0.190 4.546 4.350 0.009 0.000 0.320 384 E C -1.809 174.836 176.600 0.075 0.000 0.996 384 E CA -0.270 56.173 56.400 0.073 0.000 0.835 384 E CB 2.065 31.805 29.700 0.067 0.000 1.265 384 E HN -0.253 nan 8.360 nan 0.000 0.420 385 V N 4.476 124.421 119.914 0.051 0.000 2.328 385 V HA 0.318 4.444 4.120 0.009 0.000 0.278 385 V C -0.251 175.834 176.094 -0.014 0.000 1.021 385 V CA -0.470 61.855 62.300 0.042 0.000 0.838 385 V CB 1.330 33.183 31.823 0.050 0.000 0.999 385 V HN 0.576 nan 8.190 nan 0.000 0.447 386 Q N 4.790 124.572 119.800 -0.030 0.000 2.271 386 Q HA 0.558 4.904 4.340 0.009 0.000 0.258 386 Q C -0.636 175.238 176.000 -0.211 0.000 0.936 386 Q CA -0.780 54.935 55.803 -0.146 0.000 0.909 386 Q CB 2.089 30.766 28.738 -0.101 0.000 1.253 386 Q HN 0.501 nan 8.270 nan 0.000 0.440 387 R N 2.924 123.236 120.500 -0.314 0.000 2.272 387 R HA 0.319 4.664 4.340 0.009 0.000 0.323 387 R C -1.092 174.967 176.300 -0.401 0.000 1.002 387 R CA -0.364 55.570 56.100 -0.277 0.000 0.900 387 R CB 0.368 30.557 30.300 -0.184 0.000 1.151 387 R HN 0.591 nan 8.270 nan 0.000 0.507 388 Y N 2.959 123.023 120.300 -0.393 0.000 2.458 388 Y HA 0.228 4.782 4.550 0.007 0.000 0.322 388 Y C -0.857 174.909 175.900 -0.224 0.000 1.259 388 Y CA -1.838 56.044 58.100 -0.363 0.000 1.302 388 Y CB 0.724 38.791 38.460 -0.656 0.000 1.314 388 Y HN 0.314 nan 8.280 nan 0.000 0.509 389 P HA -0.140 nan 4.420 nan 0.000 0.216 389 P C 0.867 178.201 177.300 0.057 0.000 1.153 389 P CA 1.758 64.876 63.100 0.029 0.000 0.848 389 P CB 0.406 32.127 31.700 0.035 0.000 0.787 390 L N -2.108 119.212 121.223 0.162 0.000 2.592 390 L HA 0.156 4.501 4.340 0.009 0.000 0.227 390 L C 0.611 177.830 176.870 0.582 0.000 1.127 390 L CA -0.080 54.936 54.840 0.295 0.000 0.884 390 L CB -0.414 41.848 42.059 0.338 0.000 1.065 390 L HN 0.108 nan 8.230 nan 0.000 0.457 391 Y N -4.855 115.541 120.300 0.160 0.000 2.765 391 Y HA 0.359 4.913 4.550 0.007 0.000 0.350 391 Y C -1.038 174.882 175.900 0.034 0.000 1.196 391 Y CA -1.326 56.829 58.100 0.092 0.000 1.119 391 Y CB 0.605 39.115 38.460 0.084 0.000 1.368 391 Y HN -0.367 nan 8.280 nan 0.000 0.463 392 T N 2.943 117.467 114.554 -0.049 0.000 2.770 392 T HA 0.400 4.756 4.350 0.009 0.000 0.283 392 T C -1.113 173.596 174.700 0.014 0.000 0.988 392 T CA -0.769 61.239 62.100 -0.152 0.000 0.957 392 T CB 0.843 69.517 68.868 -0.324 0.000 0.930 392 T HN 0.638 nan 8.240 nan 0.000 0.443 393 K N 4.721 125.147 120.400 0.044 0.000 2.358 393 K HA 0.593 4.919 4.320 0.009 0.000 0.260 393 K C -1.062 175.602 176.600 0.107 0.000 0.956 393 K CA -0.655 55.708 56.287 0.127 0.000 0.834 393 K CB 0.766 33.383 32.500 0.196 0.000 1.102 393 K HN 0.538 nan 8.250 nan 0.000 0.431 394 I N 3.256 123.903 120.570 0.128 0.000 2.404 394 I HA 0.220 4.396 4.170 0.009 0.000 0.293 394 I C -0.275 175.929 176.117 0.144 0.000 0.992 394 I CA -0.839 60.543 61.300 0.136 0.000 1.149 394 I CB 2.212 40.307 38.000 0.158 0.000 1.315 394 I HN 0.565 nan 8.210 nan 0.000 0.446 395 T N 6.019 120.659 114.554 0.143 0.000 2.795 395 T HA 0.608 4.963 4.350 0.009 0.000 0.282 395 T C -0.243 174.551 174.700 0.156 0.000 0.980 395 T CA -0.503 61.690 62.100 0.156 0.000 1.012 395 T CB 1.535 70.492 68.868 0.147 0.000 0.936 395 T HN 0.442 nan 8.240 nan 0.000 0.457 396 V N 0.205 120.214 119.914 0.159 0.000 3.078 396 V HA 0.770 4.895 4.120 0.009 0.000 0.311 396 V C -1.290 174.908 176.094 0.174 0.000 1.138 396 V CA -1.312 61.097 62.300 0.181 0.000 1.007 396 V CB 2.354 34.276 31.823 0.165 0.000 1.045 396 V HN 0.716 nan 8.190 nan 0.000 0.432 397 D N 1.433 121.950 120.400 0.196 0.000 2.441 397 D HA 0.503 5.149 4.640 0.009 0.000 0.231 397 D C 0.556 176.985 176.300 0.215 0.000 1.073 397 D CA -0.469 53.638 54.000 0.178 0.000 0.850 397 D CB 1.212 42.099 40.800 0.145 0.000 1.062 397 D HN 0.728 nan 8.370 nan 0.000 0.524 398 I N 1.252 121.951 120.570 0.215 0.000 3.904 398 I HA 0.550 4.725 4.170 0.009 0.000 0.333 398 I C 1.081 177.393 176.117 0.324 0.000 1.361 398 I CA -0.373 61.072 61.300 0.242 0.000 1.116 398 I CB -0.289 37.793 38.000 0.136 0.000 1.028 398 I HN 0.482 nan 8.210 nan 0.000 0.398 399 G N 1.999 110.959 108.800 0.266 0.000 2.584 399 G HA2 -0.172 3.794 3.960 0.009 0.000 0.229 399 G HA3 -0.172 3.794 3.960 0.009 0.000 0.229 399 G C -0.123 174.864 174.900 0.145 0.000 1.320 399 G CA -0.092 45.136 45.100 0.213 0.000 0.891 399 G HN 0.699 nan 8.290 nan 0.000 0.573 400 T N -1.880 112.625 114.554 -0.081 0.000 2.901 400 T HA 0.707 5.063 4.350 0.009 0.000 0.293 400 T C -3.221 170.942 174.700 -0.895 0.000 1.084 400 T CA -1.295 60.474 62.100 -0.550 0.000 1.008 400 T CB 2.373 71.052 68.868 -0.316 0.000 1.170 400 T HN 0.520 nan 8.240 nan 0.000 0.509 401 P HA 0.170 nan 4.420 nan 0.000 0.257 401 P C 0.199 177.228 177.300 -0.452 0.000 1.269 401 P CA -0.001 62.315 63.100 -1.308 0.000 1.122 401 P CB -0.336 30.710 31.700 -1.090 0.000 1.285 402 S N 0.000 115.589 115.700 -0.185 0.000 2.498 402 S HA 0.000 4.476 4.470 0.009 0.000 0.327 402 S CA 0.000 58.158 58.200 -0.070 0.000 1.107 402 S CB 0.000 63.204 63.200 0.007 0.000 0.593 402 S HN 0.000 nan 8.310 nan 0.000 0.517