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 3b2y_1_A DATA FIRST_RESID 2 DATA SEQUENCE TSRSPFESFV WQSEIFNCQS NDIDAFYAQL AEEVNRLGLK KNTLGSVDSF DATA SEQUENCE AINLYQSASQ RSDLPSLLIS SGFHGEEAAG PWGXLHFLRG LQPALFERVN DATA SEQUENCE LSLLPLVNPT GFKAGHRFNR FGENPNRGFT LXXXXXXXXX HTSLEGKLLL DATA SEQUENCE EHAQLLCAAS RDGILTCHED VLXNETYVYS FEPTQTPGRF SLGLRDALGQ DATA SEQUENCE YFKLAKXXFI DECPVTDGVI FNHFDTSFEA FLVRSGAKLA ACSETPGQED DATA SEQUENCE FDRRVQANSA AXGQFIAHCA PI 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 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.728 174.700 0.047 0.000 1.109 2 T CA 0.000 62.125 62.100 0.042 0.000 1.349 2 T CB 0.000 68.895 68.868 0.044 0.000 0.612 3 S N 2.291 118.017 115.700 0.044 0.000 2.558 3 S HA 0.197 4.668 4.470 0.002 0.000 0.217 3 S C 0.720 175.352 174.600 0.055 0.000 0.975 3 S CA -0.320 57.907 58.200 0.046 0.000 0.912 3 S CB -0.003 63.218 63.200 0.036 0.000 0.776 3 S HN 0.561 nan 8.310 nan 0.000 0.526 4 R N 2.780 123.315 120.500 0.059 0.000 2.296 4 R HA 0.361 4.702 4.340 0.002 0.000 0.323 4 R C -0.060 176.285 176.300 0.075 0.000 1.067 4 R CA -0.032 56.111 56.100 0.071 0.000 0.946 4 R CB 0.353 30.698 30.300 0.075 0.000 0.991 4 R HN 0.282 nan 8.270 nan 0.000 0.448 5 S N 4.051 119.802 115.700 0.085 0.000 2.528 5 S HA 0.221 4.692 4.470 0.002 0.000 0.277 5 S C -1.145 173.477 174.600 0.037 0.000 1.297 5 S CA -1.344 56.919 58.200 0.106 0.000 1.052 5 S CB 0.735 64.022 63.200 0.144 0.000 0.917 5 S HN 0.390 nan 8.310 nan 0.000 0.492 6 P HA 0.052 nan 4.420 nan 0.000 0.237 6 P C 0.440 177.349 177.300 -0.652 0.000 1.178 6 P CA 0.706 63.547 63.100 -0.431 0.000 0.766 6 P CB -0.047 31.267 31.700 -0.644 0.000 0.876 7 F N 0.237 120.069 119.950 -0.197 0.000 2.765 7 F HA 0.179 4.707 4.527 0.002 0.000 0.302 7 F C 1.299 177.026 175.800 -0.121 0.000 1.111 7 F CA -0.347 57.534 58.000 -0.198 0.000 1.359 7 F CB -0.273 38.673 39.000 -0.089 0.000 1.097 7 F HN -0.080 nan 8.300 nan 0.000 0.577 8 E N 0.727 120.952 120.200 0.041 0.000 2.384 8 E HA 0.133 4.485 4.350 0.002 0.000 0.266 8 E C -0.280 176.254 176.600 -0.110 0.000 1.012 8 E CA -0.091 56.263 56.400 -0.077 0.000 0.901 8 E CB 0.629 30.234 29.700 -0.159 0.000 0.967 8 E HN -0.022 nan 8.360 nan 0.000 0.435 9 S N 3.195 118.744 115.700 -0.251 0.000 2.554 9 S HA 0.491 4.963 4.470 0.002 0.000 0.278 9 S C -1.063 173.170 174.600 -0.612 0.000 1.242 9 S CA -0.496 57.569 58.200 -0.225 0.000 1.051 9 S CB 0.363 63.477 63.200 -0.143 0.000 0.986 9 S HN 0.364 nan 8.310 nan 0.000 0.502 10 F N 1.189 120.988 119.950 -0.252 0.000 2.556 10 F HA 0.647 5.175 4.527 0.002 0.000 0.314 10 F C -0.243 175.085 175.800 -0.787 0.000 1.106 10 F CA -0.774 56.901 58.000 -0.541 0.000 0.911 10 F CB 1.705 40.424 39.000 -0.468 0.000 1.190 10 F HN 0.200 nan 8.300 nan 0.000 0.448 11 V N 2.001 121.370 119.914 -0.908 0.000 2.971 11 V HA 0.482 4.604 4.120 0.002 0.000 0.309 11 V C -1.264 174.237 176.094 -0.989 0.000 1.130 11 V CA -1.047 60.800 62.300 -0.755 0.000 0.964 11 V CB 2.825 34.395 31.823 -0.421 0.000 1.029 11 V HN 0.720 nan 8.190 nan 0.000 0.427 12 W N 1.212 122.304 121.300 -0.346 0.000 3.031 12 W HA 0.601 5.263 4.660 0.002 0.000 0.337 12 W C -0.609 175.627 176.519 -0.472 0.000 1.187 12 W CA -0.723 56.378 57.345 -0.407 0.000 1.166 12 W CB 2.270 31.387 29.460 -0.572 0.000 1.437 12 W HN 0.490 nan 8.180 nan 0.000 0.551 13 Q N 1.178 120.927 119.800 -0.085 0.000 2.256 13 Q HA 0.362 4.703 4.340 0.002 0.000 0.257 13 Q C -0.552 175.410 176.000 -0.062 0.000 0.936 13 Q CA 0.058 55.794 55.803 -0.111 0.000 0.903 13 Q CB 1.783 30.494 28.738 -0.045 0.000 1.263 13 Q HN 0.311 nan 8.270 nan 0.000 0.440 14 S N 1.976 117.627 115.700 -0.082 0.000 2.442 14 S HA 0.157 4.628 4.470 0.002 0.000 0.297 14 S C 0.449 175.078 174.600 0.048 0.000 1.131 14 S CA -0.246 58.008 58.200 0.089 0.000 1.092 14 S CB 1.454 64.720 63.200 0.110 0.000 0.998 14 S HN 0.708 nan 8.310 nan 0.000 0.478 15 E N 4.297 124.531 120.200 0.056 0.000 2.158 15 E HA 0.007 4.358 4.350 0.002 0.000 0.191 15 E C 1.738 178.316 176.600 -0.037 0.000 0.982 15 E CA 1.119 57.526 56.400 0.013 0.000 0.823 15 E CB -0.357 29.352 29.700 0.014 0.000 0.766 15 E HN 0.867 nan 8.360 nan 0.000 0.468 16 I N -0.694 119.825 120.570 -0.085 0.000 2.208 16 I HA -0.168 4.003 4.170 0.002 0.000 0.245 16 I C 1.833 177.689 176.117 -0.435 0.000 1.097 16 I CA 1.593 62.714 61.300 -0.298 0.000 1.363 16 I CB -0.223 37.501 38.000 -0.459 0.000 1.051 16 I HN 0.281 nan 8.210 nan 0.000 0.413 17 F N -0.242 119.708 119.950 -0.000 0.000 2.721 17 F HA 0.185 4.713 4.527 0.002 0.000 0.301 17 F C 1.012 176.791 175.800 -0.035 0.000 1.096 17 F CA -0.192 57.796 58.000 -0.021 0.000 1.308 17 F CB -0.443 38.452 39.000 -0.175 0.000 1.086 17 F HN 0.041 nan 8.300 nan 0.000 0.587 18 N N 0.762 119.502 118.700 0.066 0.000 2.727 18 N HA -0.232 4.509 4.740 0.002 0.000 0.249 18 N C -0.748 174.782 175.510 0.033 0.000 1.048 18 N CA 0.753 53.827 53.050 0.040 0.000 0.714 18 N CB -1.287 37.228 38.487 0.046 0.000 0.959 18 N HN 0.451 nan 8.380 nan 0.000 0.544 19 C N -2.835 116.455 119.300 -0.017 0.000 3.320 19 C HA 0.685 5.146 4.460 0.002 0.000 0.335 19 C C 0.224 175.132 174.990 -0.136 0.000 1.430 19 C CA -1.217 57.775 59.018 -0.043 0.000 1.271 19 C CB 1.081 28.826 27.740 0.009 0.000 1.609 19 C HN 0.517 nan 8.230 nan 0.000 0.457 20 Q N 0.900 120.631 119.800 -0.115 0.000 2.354 20 Q HA 0.391 4.732 4.340 0.002 0.000 0.244 20 Q C 1.452 177.312 176.000 -0.233 0.000 0.969 20 Q CA 0.596 56.293 55.803 -0.178 0.000 0.885 20 Q CB 1.479 30.144 28.738 -0.123 0.000 1.241 20 Q HN 1.006 nan 8.270 nan 0.000 0.461 21 S N 1.630 117.123 115.700 -0.344 0.000 2.442 21 S HA -0.156 4.315 4.470 0.002 0.000 0.236 21 S C 0.893 175.421 174.600 -0.120 0.000 1.007 21 S CA 1.302 59.318 58.200 -0.307 0.000 0.965 21 S CB -0.186 62.746 63.200 -0.446 0.000 0.773 21 S HN 0.818 nan 8.310 nan 0.000 0.504 22 N N 0.795 119.350 118.700 -0.243 0.000 2.251 22 N HA 0.063 4.804 4.740 0.002 0.000 0.217 22 N C -0.664 174.774 175.510 -0.119 0.000 1.124 22 N CA -0.121 52.681 53.050 -0.412 0.000 0.843 22 N CB -0.322 37.953 38.487 -0.354 0.000 1.024 22 N HN 0.233 nan 8.380 nan 0.000 0.501 23 D N 1.251 121.724 120.400 0.122 0.000 2.508 23 D HA 0.076 4.717 4.640 0.002 0.000 0.224 23 D C 0.964 177.512 176.300 0.414 0.000 1.171 23 D CA -0.332 53.811 54.000 0.238 0.000 1.006 23 D CB -0.070 40.869 40.800 0.231 0.000 1.073 23 D HN 0.278 nan 8.370 nan 0.000 0.513 24 I N 2.131 122.895 120.570 0.322 0.000 2.439 24 I HA -0.194 3.977 4.170 0.002 0.000 0.251 24 I C 1.118 177.485 176.117 0.417 0.000 1.139 24 I CA 0.819 62.342 61.300 0.372 0.000 1.438 24 I CB 0.397 38.490 38.000 0.155 0.000 1.085 24 I HN 0.150 nan 8.210 nan 0.000 0.427 25 D N 1.197 121.816 120.400 0.365 0.000 2.117 25 D HA -0.128 4.513 4.640 0.002 0.000 0.198 25 D C 2.250 178.737 176.300 0.312 0.000 0.982 25 D CA 1.441 55.650 54.000 0.348 0.000 0.828 25 D CB -0.166 40.786 40.800 0.253 0.000 0.967 25 D HN 0.468 nan 8.370 nan 0.000 0.464 26 A N 0.680 123.693 122.820 0.321 0.000 1.902 26 A HA -0.187 4.135 4.320 0.002 0.000 0.217 26 A C 2.111 179.890 177.584 0.324 0.000 1.181 26 A CA 1.045 53.283 52.037 0.334 0.000 0.623 26 A CB -1.035 18.208 19.000 0.405 0.000 0.818 26 A HN 0.224 nan 8.150 nan 0.000 0.443 27 F N -0.555 119.481 119.950 0.143 0.000 2.065 27 F HA -0.237 4.291 4.527 0.003 0.000 0.298 27 F C 2.155 177.791 175.800 -0.272 0.000 1.112 27 F CA 1.974 59.748 58.000 -0.376 0.000 1.212 27 F CB -0.629 37.905 39.000 -0.776 0.000 0.975 27 F HN 0.309 nan 8.300 nan 0.000 0.476 28 Y N 0.215 120.452 120.300 -0.105 0.000 2.181 28 Y HA -0.151 4.400 4.550 0.002 0.000 0.288 28 Y C 2.633 178.438 175.900 -0.157 0.000 1.146 28 Y CA 1.455 59.454 58.100 -0.169 0.000 1.164 28 Y CB -1.325 37.152 38.460 0.028 0.000 0.982 28 Y HN 0.175 nan 8.280 nan 0.000 0.515 29 A N -0.356 122.529 122.820 0.108 0.000 1.883 29 A HA -0.269 4.052 4.320 0.002 0.000 0.217 29 A C 2.155 179.739 177.584 0.000 0.000 1.186 29 A CA 2.225 54.302 52.037 0.066 0.000 0.624 29 A CB -1.052 18.014 19.000 0.109 0.000 0.822 29 A HN 0.422 nan 8.150 nan 0.000 0.444 30 Q N -1.309 118.474 119.800 -0.028 0.000 2.079 30 Q HA -0.102 4.239 4.340 0.002 0.000 0.200 30 Q C 2.315 178.219 176.000 -0.159 0.000 0.974 30 Q CA 1.304 57.092 55.803 -0.026 0.000 0.840 30 Q CB -0.959 27.836 28.738 0.095 0.000 0.898 30 Q HN 0.747 nan 8.270 nan 0.000 0.430 31 L N 0.915 121.904 121.223 -0.390 0.000 2.012 31 L HA -0.093 4.248 4.340 0.002 0.000 0.210 31 L C 2.297 178.990 176.870 -0.294 0.000 1.073 31 L CA 2.451 57.005 54.840 -0.476 0.000 0.748 31 L CB -1.098 40.498 42.059 -0.772 0.000 0.891 31 L HN 0.275 nan 8.230 nan 0.000 0.431 32 A N -0.971 121.742 122.820 -0.178 0.000 1.933 32 A HA -0.207 4.114 4.320 0.002 0.000 0.218 32 A C 2.149 179.690 177.584 -0.073 0.000 1.175 32 A CA 1.682 53.664 52.037 -0.092 0.000 0.628 32 A CB -0.607 18.387 19.000 -0.010 0.000 0.814 32 A HN 0.639 nan 8.150 nan 0.000 0.444 33 E N -0.385 119.781 120.200 -0.058 0.000 2.077 33 E HA -0.186 4.165 4.350 0.002 0.000 0.193 33 E C 1.969 178.541 176.600 -0.046 0.000 0.989 33 E CA 1.221 57.602 56.400 -0.031 0.000 0.800 33 E CB -0.107 29.591 29.700 -0.004 0.000 0.746 33 E HN 0.531 nan 8.360 nan 0.000 0.452 34 E N 0.283 120.436 120.200 -0.078 0.000 2.072 34 E HA -0.134 4.218 4.350 0.002 0.000 0.191 34 E C 2.462 179.005 176.600 -0.095 0.000 0.985 34 E CA 1.217 57.571 56.400 -0.077 0.000 0.801 34 E CB -0.529 29.119 29.700 -0.088 0.000 0.750 34 E HN 0.316 nan 8.360 nan 0.000 0.452 35 V N 1.128 120.941 119.914 -0.168 0.000 2.515 35 V HA -0.177 3.945 4.120 0.002 0.000 0.250 35 V C 2.081 178.134 176.094 -0.068 0.000 1.058 35 V CA 2.115 64.310 62.300 -0.175 0.000 1.064 35 V CB -0.629 30.976 31.823 -0.365 0.000 0.675 35 V HN 0.149 nan 8.190 nan 0.000 0.461 36 N N 1.505 120.177 118.700 -0.047 0.000 2.069 36 N HA -0.293 4.448 4.740 0.002 0.000 0.191 36 N C 2.245 177.751 175.510 -0.006 0.000 1.031 36 N CA 2.407 55.448 53.050 -0.014 0.000 0.852 36 N CB -0.419 38.063 38.487 -0.008 0.000 1.018 36 N HN 0.653 nan 8.380 nan 0.000 0.423 37 R N 0.344 120.839 120.500 -0.009 0.000 2.090 37 R HA 0.043 4.384 4.340 0.002 0.000 0.228 37 R C 2.152 178.468 176.300 0.027 0.000 1.110 37 R CA 0.684 56.786 56.100 0.005 0.000 0.973 37 R CB -0.070 30.228 30.300 -0.003 0.000 0.869 37 R HN 0.267 nan 8.270 nan 0.000 0.440 38 L N -0.219 121.027 121.223 0.038 0.000 2.554 38 L HA 0.194 4.536 4.340 0.002 0.000 0.226 38 L C 0.955 177.876 176.870 0.085 0.000 1.137 38 L CA 0.529 55.441 54.840 0.119 0.000 0.863 38 L CB 0.283 42.455 42.059 0.188 0.000 0.985 38 L HN 0.560 nan 8.230 nan 0.000 0.451 39 G N 0.947 109.758 108.800 0.017 0.000 2.198 39 G HA2 -0.272 3.690 3.960 0.002 0.000 0.257 39 G HA3 -0.272 3.690 3.960 0.002 0.000 0.257 39 G C 0.026 174.886 174.900 -0.066 0.000 1.042 39 G CA -0.145 44.950 45.100 -0.008 0.000 0.791 39 G HN 0.213 nan 8.290 nan 0.000 0.502 40 L N -0.332 120.845 121.223 -0.076 0.000 2.375 40 L HA 0.705 5.046 4.340 0.002 0.000 0.271 40 L C 0.911 177.794 176.870 0.022 0.000 1.107 40 L CA -0.142 54.641 54.840 -0.094 0.000 0.806 40 L CB 1.059 43.060 42.059 -0.097 0.000 1.146 40 L HN 0.312 nan 8.230 nan 0.000 0.447 41 K N 2.848 123.261 120.400 0.020 0.000 2.213 41 K HA 0.383 4.704 4.320 0.002 0.000 0.270 41 K C -0.523 176.092 176.600 0.025 0.000 1.002 41 K CA -0.778 55.523 56.287 0.024 0.000 0.868 41 K CB 1.306 33.796 32.500 -0.016 0.000 1.093 41 K HN 0.607 nan 8.250 nan 0.000 0.454 42 K N 2.119 122.519 120.400 0.001 0.000 2.234 42 K HA 0.190 4.511 4.320 0.002 0.000 0.282 42 K C -0.670 175.805 176.600 -0.209 0.000 1.039 42 K CA -0.461 55.694 56.287 -0.220 0.000 0.928 42 K CB 0.577 33.017 32.500 -0.099 0.000 1.039 42 K HN 0.664 nan 8.250 nan 0.000 0.470 43 N N 2.881 121.402 118.700 -0.298 0.000 2.479 43 N HA 0.166 4.907 4.740 0.002 0.000 0.261 43 N C -1.602 173.753 175.510 -0.258 0.000 0.979 43 N CA -0.397 52.523 53.050 -0.217 0.000 0.930 43 N CB 1.573 39.953 38.487 -0.177 0.000 1.172 43 N HN 0.485 nan 8.380 nan 0.000 0.499 44 T N 4.986 119.426 114.554 -0.189 0.000 2.727 44 T HA 0.202 4.554 4.350 0.002 0.000 0.295 44 T C 1.750 176.332 174.700 -0.197 0.000 0.915 44 T CA -0.255 61.744 62.100 -0.168 0.000 1.066 44 T CB 0.429 69.238 68.868 -0.099 0.000 0.891 44 T HN 0.401 nan 8.240 nan 0.000 0.516 45 L N 2.362 123.428 121.223 -0.262 0.000 2.418 45 L HA 0.335 4.676 4.340 0.002 0.000 0.218 45 L C 1.407 178.223 176.870 -0.089 0.000 1.125 45 L CA -0.003 54.593 54.840 -0.406 0.000 0.835 45 L CB -0.334 41.482 42.059 -0.406 0.000 0.953 45 L HN 0.825 nan 8.230 nan 0.000 0.454 46 G N -0.652 108.121 108.800 -0.045 0.000 2.320 46 G HA2 0.323 4.284 3.960 0.002 0.000 0.297 46 G HA3 0.323 4.284 3.960 0.002 0.000 0.297 46 G C -1.555 173.354 174.900 0.015 0.000 1.344 46 G CA 0.058 45.168 45.100 0.017 0.000 0.851 46 G HN 0.011 nan 8.290 nan 0.000 0.567 47 S N -2.040 113.681 115.700 0.035 0.000 2.533 47 S HA 0.812 5.283 4.470 0.002 0.000 0.271 47 S C -1.589 173.056 174.600 0.076 0.000 1.143 47 S CA -0.230 58.000 58.200 0.050 0.000 0.891 47 S CB 1.869 65.075 63.200 0.010 0.000 1.105 47 S HN 2.203 nan 8.310 nan 0.000 0.468 48 V N 1.898 121.886 119.914 0.124 0.000 2.808 48 V HA 0.565 4.687 4.120 0.002 0.000 0.308 48 V C -1.147 175.028 176.094 0.135 0.000 1.099 48 V CA -0.259 62.141 62.300 0.166 0.000 0.920 48 V CB 1.561 33.542 31.823 0.263 0.000 1.014 48 V HN 1.125 nan 8.190 nan 0.000 0.425 49 D N 3.888 124.324 120.400 0.060 0.000 2.772 49 D HA -0.167 4.474 4.640 0.002 0.000 0.233 49 D C 0.913 176.932 176.300 -0.468 0.000 1.143 49 D CA 1.558 55.506 54.000 -0.087 0.000 0.700 49 D CB -1.284 39.549 40.800 0.055 0.000 1.076 49 D HN 1.072 nan 8.370 nan 0.000 0.430 50 S N -2.890 112.609 115.700 -0.335 0.000 2.929 50 S HA -0.275 4.196 4.470 0.002 0.000 0.271 50 S C 0.206 174.529 174.600 -0.462 0.000 1.295 50 S CA 1.019 58.971 58.200 -0.412 0.000 1.277 50 S CB -1.081 61.840 63.200 -0.464 0.000 1.557 50 S HN 0.397 nan 8.310 nan 0.000 0.666 51 F N 1.777 121.700 119.950 -0.044 0.000 2.404 51 F HA 0.722 5.250 4.527 0.002 0.000 0.354 51 F C 0.596 176.368 175.800 -0.046 0.000 1.122 51 F CA -0.690 57.256 58.000 -0.089 0.000 1.080 51 F CB 0.746 39.781 39.000 0.058 0.000 1.131 51 F HN 0.159 nan 8.300 nan 0.000 0.471 52 A N 4.441 127.303 122.820 0.070 0.000 2.388 52 A HA 0.605 4.926 4.320 0.002 0.000 0.257 52 A C -0.220 177.446 177.584 0.138 0.000 1.095 52 A CA -0.381 51.694 52.037 0.063 0.000 0.791 52 A CB 0.020 19.018 19.000 -0.003 0.000 1.029 52 A HN 0.759 nan 8.150 nan 0.000 0.489 53 I N 3.348 123.946 120.570 0.047 0.000 2.337 53 I HA 0.182 4.353 4.170 0.002 0.000 0.285 53 I C -0.471 175.595 176.117 -0.084 0.000 1.041 53 I CA -0.341 60.953 61.300 -0.010 0.000 1.199 53 I CB 0.608 38.579 38.000 -0.048 0.000 1.370 53 I HN 0.512 nan 8.210 nan 0.000 0.470 54 N N 5.860 124.505 118.700 -0.092 0.000 2.405 54 N HA 0.478 5.219 4.740 0.002 0.000 0.299 54 N C -1.013 174.308 175.510 -0.316 0.000 1.075 54 N CA -0.601 52.289 53.050 -0.266 0.000 0.884 54 N CB 2.665 40.948 38.487 -0.340 0.000 1.194 54 N HN 0.307 nan 8.380 nan 0.000 0.491 55 L N 2.834 123.826 121.223 -0.385 0.000 2.282 55 L HA 0.457 4.798 4.340 0.002 0.000 0.288 55 L C -1.416 175.184 176.870 -0.449 0.000 1.033 55 L CA -0.485 54.194 54.840 -0.268 0.000 0.807 55 L CB 0.294 42.260 42.059 -0.156 0.000 1.209 55 L HN 0.385 nan 8.230 nan 0.000 0.423 56 Y N 3.818 124.102 120.300 -0.026 0.000 2.341 56 Y HA 0.676 5.227 4.550 0.002 0.000 0.337 56 Y C 0.118 175.988 175.900 -0.049 0.000 1.014 56 Y CA -0.461 57.614 58.100 -0.042 0.000 1.111 56 Y CB 1.474 39.907 38.460 -0.046 0.000 1.194 56 Y HN 0.561 nan 8.280 nan 0.000 0.462 57 Q N 0.595 120.420 119.800 0.042 0.000 2.553 57 Q HA 0.502 4.843 4.340 0.002 0.000 0.293 57 Q C -0.943 174.986 176.000 -0.118 0.000 1.038 57 Q CA -1.273 54.514 55.803 -0.027 0.000 0.777 57 Q CB 2.302 31.033 28.738 -0.012 0.000 1.487 57 Q HN 0.640 nan 8.270 nan 0.000 0.426 58 S N 0.469 116.069 115.700 -0.167 0.000 2.573 58 S HA 0.079 4.550 4.470 0.002 0.000 0.277 58 S C 1.003 175.548 174.600 -0.091 0.000 1.346 58 S CA 0.199 58.280 58.200 -0.198 0.000 1.034 58 S CB 0.857 63.986 63.200 -0.118 0.000 0.879 58 S HN 0.762 nan 8.310 nan 0.000 0.528 59 A N 2.196 124.970 122.820 -0.075 0.000 2.019 59 A HA 0.076 4.397 4.320 0.002 0.000 0.219 59 A C 0.821 178.396 177.584 -0.016 0.000 1.164 59 A CA 0.826 52.842 52.037 -0.035 0.000 0.644 59 A CB -0.183 18.804 19.000 -0.022 0.000 0.805 59 A HN 0.609 nan 8.150 nan 0.000 0.449 60 S N 0.094 115.789 115.700 -0.010 0.000 2.575 60 S HA 0.447 4.919 4.470 0.002 0.000 0.278 60 S C -1.335 173.273 174.600 0.012 0.000 1.139 60 S CA -0.893 57.309 58.200 0.004 0.000 0.954 60 S CB 1.562 64.768 63.200 0.011 0.000 1.054 60 S HN 0.322 nan 8.310 nan 0.000 0.483 61 Q N 2.511 122.321 119.800 0.016 0.000 2.288 61 Q HA 0.356 4.698 4.340 0.002 0.000 0.258 61 Q C -0.302 175.715 176.000 0.027 0.000 0.957 61 Q CA -0.130 55.688 55.803 0.026 0.000 0.919 61 Q CB 0.482 29.236 28.738 0.027 0.000 1.185 61 Q HN 0.391 nan 8.270 nan 0.000 0.408 62 R N 1.297 121.817 120.500 0.033 0.000 2.294 62 R HA 0.195 4.536 4.340 0.002 0.000 0.319 62 R C 1.099 177.415 176.300 0.026 0.000 0.984 62 R CA -0.219 55.898 56.100 0.029 0.000 0.861 62 R CB 0.940 31.260 30.300 0.034 0.000 1.104 62 R HN 0.761 nan 8.270 nan 0.000 0.451 63 S N 1.025 116.737 115.700 0.020 0.000 2.399 63 S HA -0.167 4.304 4.470 0.002 0.000 0.231 63 S C 1.021 175.629 174.600 0.014 0.000 1.022 63 S CA 1.305 59.514 58.200 0.016 0.000 0.983 63 S CB -0.101 63.106 63.200 0.012 0.000 0.803 63 S HN 0.669 nan 8.310 nan 0.000 0.480 64 D N 1.125 121.533 120.400 0.014 0.000 2.363 64 D HA 0.070 4.711 4.640 0.002 0.000 0.226 64 D C 0.497 176.805 176.300 0.013 0.000 1.020 64 D CA 0.115 54.122 54.000 0.012 0.000 0.892 64 D CB -0.230 40.576 40.800 0.011 0.000 0.900 64 D HN 0.410 nan 8.370 nan 0.000 0.531 65 L N 1.183 122.419 121.223 0.021 0.000 2.334 65 L HA 0.410 4.751 4.340 0.002 0.000 0.273 65 L C -2.262 174.623 176.870 0.025 0.000 1.013 65 L CA -2.313 52.543 54.840 0.025 0.000 0.816 65 L CB 1.906 43.991 42.059 0.042 0.000 1.278 65 L HN -0.259 nan 8.230 nan 0.000 0.431 66 P HA 0.093 nan 4.420 nan 0.000 0.272 66 P C -0.941 176.382 177.300 0.038 0.000 1.223 66 P CA -0.339 62.770 63.100 0.015 0.000 0.784 66 P CB 0.991 32.687 31.700 -0.007 0.000 0.923 67 S N 1.497 117.221 115.700 0.040 0.000 2.456 67 S HA 0.549 5.021 4.470 0.002 0.000 0.316 67 S C -0.129 174.525 174.600 0.089 0.000 1.089 67 S CA -0.554 57.686 58.200 0.067 0.000 1.101 67 S CB 0.144 63.377 63.200 0.055 0.000 0.995 67 S HN 0.264 nan 8.310 nan 0.000 0.468 68 L N 3.273 124.580 121.223 0.140 0.000 2.381 68 L HA 0.671 5.012 4.340 0.002 0.000 0.268 68 L C -1.151 175.885 176.870 0.277 0.000 0.997 68 L CA -1.041 53.939 54.840 0.233 0.000 0.818 68 L CB 1.748 43.941 42.059 0.223 0.000 1.310 68 L HN 0.407 nan 8.230 nan 0.000 0.416 69 L N 3.430 124.840 121.223 0.311 0.000 2.365 69 L HA 0.671 5.012 4.340 0.002 0.000 0.273 69 L C -1.023 175.975 176.870 0.212 0.000 1.000 69 L CA -0.039 54.946 54.840 0.242 0.000 0.819 69 L CB 1.715 43.883 42.059 0.183 0.000 1.284 69 L HN 0.394 nan 8.230 nan 0.000 0.418 70 I N 3.913 124.588 120.570 0.175 0.000 2.436 70 I HA 0.568 4.739 4.170 0.002 0.000 0.289 70 I C -0.476 175.702 176.117 0.100 0.000 1.010 70 I CA -0.353 60.982 61.300 0.058 0.000 1.098 70 I CB 2.081 40.104 38.000 0.038 0.000 1.266 70 I HN 0.733 nan 8.210 nan 0.000 0.434 71 S N 3.816 119.577 115.700 0.102 0.000 2.568 71 S HA 0.921 5.392 4.470 0.002 0.000 0.293 71 S C -0.511 174.139 174.600 0.084 0.000 1.089 71 S CA -0.577 57.704 58.200 0.135 0.000 0.945 71 S CB 2.145 65.538 63.200 0.322 0.000 1.077 71 S HN 0.730 nan 8.310 nan 0.000 0.485 72 S N -0.248 115.446 115.700 -0.009 0.000 2.656 72 S HA 0.803 5.274 4.470 0.002 0.000 0.273 72 S C 0.492 174.955 174.600 -0.227 0.000 1.168 72 S CA -0.298 57.850 58.200 -0.086 0.000 0.817 72 S CB 0.622 63.758 63.200 -0.108 0.000 1.146 72 S HN 2.589 nan 8.310 nan 0.000 0.475 73 G N -0.026 108.628 108.800 -0.243 0.000 2.198 73 G HA2 -0.230 3.731 3.960 0.002 0.000 0.257 73 G HA3 -0.230 3.731 3.960 0.002 0.000 0.257 73 G C 0.137 174.841 174.900 -0.328 0.000 1.042 73 G CA 0.417 45.343 45.100 -0.290 0.000 0.791 73 G HN 0.713 nan 8.290 nan 0.000 0.502 74 F N -0.128 119.607 119.950 -0.359 0.000 2.293 74 F HA 0.191 4.720 4.527 0.002 0.000 0.297 74 F C 1.793 177.446 175.800 -0.245 0.000 1.089 74 F CA 1.267 59.058 58.000 -0.350 0.000 1.377 74 F CB 0.126 38.825 39.000 -0.500 0.000 1.051 74 F HN 0.414 nan 8.300 nan 0.000 0.511 75 H N -1.588 117.564 119.070 0.138 0.000 2.539 75 H HA 0.328 4.885 4.556 0.002 0.000 0.332 75 H C 1.145 176.542 175.328 0.115 0.000 1.031 75 H CA -0.258 55.877 56.048 0.147 0.000 1.206 75 H CB 1.440 31.292 29.762 0.151 0.000 1.446 75 H HN 0.086 nan 8.280 nan 0.000 0.496 76 G N 2.181 111.137 108.800 0.259 0.000 2.471 76 G HA2 -0.228 3.734 3.960 0.002 0.000 0.219 76 G HA3 -0.228 3.734 3.960 0.002 0.000 0.219 76 G C 1.442 176.441 174.900 0.164 0.000 1.125 76 G CA 0.360 45.572 45.100 0.185 0.000 0.775 76 G HN 0.710 nan 8.290 nan 0.000 0.548 77 E N 1.410 121.733 120.200 0.205 0.000 2.427 77 E HA -0.059 4.292 4.350 0.002 0.000 0.196 77 E C 0.599 177.369 176.600 0.284 0.000 1.028 77 E CA 0.364 56.919 56.400 0.259 0.000 0.864 77 E CB -0.230 29.609 29.700 0.230 0.000 0.813 77 E HN 0.474 nan 8.360 nan 0.000 0.514 78 E N 0.797 121.121 120.200 0.207 0.000 2.368 78 E HA 0.302 4.653 4.350 0.002 0.000 0.283 78 E C 0.630 177.324 176.600 0.156 0.000 1.476 78 E CA 0.074 56.554 56.400 0.133 0.000 1.786 78 E CB 0.593 30.355 29.700 0.105 0.000 1.518 78 E HN 0.328 nan 8.360 nan 0.000 0.456 79 A N 0.959 123.951 122.820 0.286 0.000 2.067 79 A HA -0.054 4.268 4.320 0.002 0.000 0.219 79 A C 2.271 180.156 177.584 0.501 0.000 1.158 79 A CA 1.227 53.529 52.037 0.442 0.000 0.661 79 A CB -0.094 19.183 19.000 0.462 0.000 0.801 79 A HN 0.454 nan 8.150 nan 0.000 0.452 80 A N -0.280 122.663 122.820 0.205 0.000 2.070 80 A HA 0.159 4.480 4.320 0.002 0.000 0.220 80 A C 2.225 179.791 177.584 -0.031 0.000 1.159 80 A CA 1.675 53.635 52.037 -0.128 0.000 0.656 80 A CB -1.065 17.674 19.000 -0.434 0.000 0.800 80 A HN 0.610 nan 8.150 nan 0.000 0.453 81 G N 0.484 109.281 108.800 -0.006 0.000 2.484 81 G HA2 -0.123 3.838 3.960 0.002 0.000 0.215 81 G HA3 -0.123 3.838 3.960 0.002 0.000 0.215 81 G C -0.262 174.618 174.900 -0.033 0.000 1.219 81 G CA 1.238 46.314 45.100 -0.041 0.000 0.791 81 G HN 0.493 nan 8.290 nan 0.000 0.550 82 P HA -0.086 nan 4.420 nan 0.000 0.217 82 P C 1.131 178.377 177.300 -0.091 0.000 1.150 82 P CA 1.039 63.972 63.100 -0.279 0.000 0.832 82 P CB -0.114 31.052 31.700 -0.890 0.000 0.787 83 W N 0.430 121.759 121.300 0.049 0.000 2.402 83 W HA 0.070 4.732 4.660 0.002 0.000 0.286 83 W C 1.798 178.395 176.519 0.131 0.000 1.221 83 W CA 0.909 58.276 57.345 0.036 0.000 1.257 83 W CB -1.303 28.185 29.460 0.048 0.000 1.120 83 W HN -0.118 nan 8.180 nan 0.000 0.551 87 H N -0.658 118.704 119.070 0.487 0.000 2.353 87 H HA -0.152 4.406 4.556 0.003 0.000 0.300 87 H C 1.903 177.391 175.328 0.266 0.000 1.090 87 H CA 2.364 58.655 56.048 0.405 0.000 1.327 87 H CB 0.060 30.044 29.762 0.370 0.000 1.383 87 H HN 0.386 nan 8.280 nan 0.000 0.508 88 F N 1.497 121.564 119.950 0.194 0.000 2.102 88 F HA -0.182 4.347 4.527 0.003 0.000 0.298 88 F C 2.446 178.273 175.800 0.044 0.000 1.105 88 F CA 1.195 59.257 58.000 0.104 0.000 1.239 88 F CB -0.761 38.318 39.000 0.132 0.000 0.991 88 F HN 0.066 nan 8.300 nan 0.000 0.474 89 L N 0.061 121.263 121.223 -0.036 0.000 2.079 89 L HA -0.223 4.118 4.340 0.002 0.000 0.210 89 L C 2.664 179.454 176.870 -0.133 0.000 1.081 89 L CA 1.393 56.154 54.840 -0.133 0.000 0.752 89 L CB -0.712 41.338 42.059 -0.015 0.000 0.896 89 L HN 0.097 nan 8.230 nan 0.000 0.433 90 R N -0.109 120.348 120.500 -0.070 0.000 2.127 90 R HA -0.123 4.218 4.340 0.002 0.000 0.238 90 R C 2.174 178.384 176.300 -0.150 0.000 1.134 90 R CA 1.284 57.333 56.100 -0.084 0.000 0.975 90 R CB -0.531 29.739 30.300 -0.051 0.000 0.865 90 R HN 0.437 nan 8.270 nan 0.000 0.447 91 G N 0.431 109.101 108.800 -0.217 0.000 2.712 91 G HA2 0.054 4.016 3.960 0.002 0.000 0.212 91 G HA3 0.054 4.016 3.960 0.002 0.000 0.212 91 G C 0.673 175.440 174.900 -0.222 0.000 1.142 91 G CA -0.157 44.817 45.100 -0.210 0.000 0.789 91 G HN 0.013 nan 8.290 nan 0.000 0.535 92 L N 0.479 121.531 121.223 -0.285 0.000 2.399 92 L HA 0.413 4.754 4.340 0.002 0.000 0.266 92 L C -0.008 176.743 176.870 -0.199 0.000 1.114 92 L CA -0.703 53.955 54.840 -0.303 0.000 0.804 92 L CB 1.336 43.161 42.059 -0.390 0.000 1.146 92 L HN 0.067 nan 8.230 nan 0.000 0.451 93 Q N 1.288 120.963 119.800 -0.208 0.000 2.351 93 Q HA 0.326 4.667 4.340 0.002 0.000 0.273 93 Q C -1.823 174.064 176.000 -0.189 0.000 1.077 93 Q CA -1.949 53.768 55.803 -0.143 0.000 0.843 93 Q CB 1.529 30.202 28.738 -0.108 0.000 1.367 93 Q HN 0.242 nan 8.270 nan 0.000 0.449 94 P HA -0.153 nan 4.420 nan 0.000 0.218 94 P C 0.763 178.026 177.300 -0.063 0.000 1.146 94 P CA 1.745 64.876 63.100 0.053 0.000 0.813 94 P CB 0.198 31.973 31.700 0.126 0.000 0.778 95 A N -0.317 122.443 122.820 -0.101 0.000 2.032 95 A HA -0.221 4.101 4.320 0.002 0.000 0.221 95 A C 2.055 179.535 177.584 -0.173 0.000 1.165 95 A CA 1.530 53.510 52.037 -0.096 0.000 0.645 95 A CB -1.599 17.355 19.000 -0.077 0.000 0.807 95 A HN 0.207 nan 8.150 nan 0.000 0.453 96 L N -1.048 119.955 121.223 -0.367 0.000 2.043 96 L HA -0.148 4.193 4.340 0.002 0.000 0.212 96 L C 1.900 178.564 176.870 -0.343 0.000 1.075 96 L CA 2.079 56.658 54.840 -0.435 0.000 0.752 96 L CB -0.886 40.776 42.059 -0.663 0.000 0.891 96 L HN 0.352 nan 8.230 nan 0.000 0.432 97 F N 0.157 120.114 119.950 0.012 0.000 2.699 97 F HA -0.023 4.505 4.527 0.001 0.000 0.298 97 F C 2.257 178.068 175.800 0.018 0.000 1.154 97 F CA 0.635 58.648 58.000 0.022 0.000 1.457 97 F CB -0.968 38.045 39.000 0.023 0.000 1.106 97 F HN 0.271 nan 8.300 nan 0.000 0.585 98 E N 0.467 120.728 120.200 0.100 0.000 2.347 98 E HA -0.136 4.216 4.350 0.002 0.000 0.196 98 E C 1.943 178.571 176.600 0.047 0.000 1.008 98 E CA 0.702 57.142 56.400 0.067 0.000 0.852 98 E CB -0.102 29.616 29.700 0.031 0.000 0.783 98 E HN 0.531 nan 8.360 nan 0.000 0.505 99 R N -0.129 120.392 120.500 0.035 0.000 2.476 99 R HA 0.259 4.601 4.340 0.002 0.000 0.276 99 R C 0.038 176.362 176.300 0.041 0.000 0.941 99 R CA -0.099 56.016 56.100 0.024 0.000 1.088 99 R CB 1.034 31.332 30.300 -0.002 0.000 1.216 99 R HN -0.033 nan 8.270 nan 0.000 0.533 100 V N 1.363 121.328 119.914 0.084 0.000 2.969 100 V HA 0.327 4.448 4.120 0.002 0.000 0.304 100 V C -1.796 174.402 176.094 0.174 0.000 1.192 100 V CA -1.047 61.317 62.300 0.107 0.000 0.962 100 V CB 2.405 34.285 31.823 0.095 0.000 1.045 100 V HN 0.271 nan 8.190 nan 0.000 0.428 101 N N 5.160 123.940 118.700 0.134 0.000 2.555 101 N HA 0.275 5.016 4.740 0.002 0.000 0.244 101 N C -0.705 174.904 175.510 0.166 0.000 1.114 101 N CA -0.129 53.001 53.050 0.134 0.000 0.963 101 N CB 1.080 39.618 38.487 0.084 0.000 1.276 101 N HN 0.509 nan 8.380 nan 0.000 0.510 102 L N 1.744 123.112 121.223 0.241 0.000 2.275 102 L HA 0.349 4.691 4.340 0.002 0.000 0.288 102 L C -0.056 176.931 176.870 0.195 0.000 1.046 102 L CA -0.083 54.925 54.840 0.281 0.000 0.805 102 L CB 0.971 43.299 42.059 0.449 0.000 1.193 102 L HN 0.184 nan 8.230 nan 0.000 0.426 103 S N 5.654 121.471 115.700 0.194 0.000 2.501 103 S HA 0.783 5.254 4.470 0.002 0.000 0.301 103 S C -0.738 173.979 174.600 0.195 0.000 1.096 103 S CA -0.551 57.743 58.200 0.158 0.000 1.063 103 S CB 1.300 64.578 63.200 0.130 0.000 1.042 103 S HN 0.529 nan 8.310 nan 0.000 0.494 104 L N 2.755 124.093 121.223 0.192 0.000 2.409 104 L HA 0.572 4.913 4.340 0.002 0.000 0.272 104 L C -1.261 175.719 176.870 0.183 0.000 0.980 104 L CA -0.684 54.278 54.840 0.204 0.000 0.826 104 L CB 1.681 43.875 42.059 0.225 0.000 1.268 104 L HN 0.421 nan 8.230 nan 0.000 0.407 105 L N 6.168 127.462 121.223 0.119 0.000 2.495 105 L HA 0.487 4.829 4.340 0.002 0.000 0.248 105 L C -2.066 174.786 176.870 -0.030 0.000 1.229 105 L CA -1.380 53.478 54.840 0.030 0.000 0.942 105 L CB 1.029 43.089 42.059 0.002 0.000 1.242 105 L HN 0.218 nan 8.230 nan 0.000 0.484 106 P HA -0.001 nan 4.420 nan 0.000 0.221 106 P C -0.390 176.787 177.300 -0.206 0.000 1.150 106 P CA 0.648 63.729 63.100 -0.031 0.000 0.800 106 P CB 0.275 32.008 31.700 0.056 0.000 0.787 107 L N -1.198 119.863 121.223 -0.269 0.000 2.595 107 L HA 0.192 4.533 4.340 0.002 0.000 0.259 107 L C 0.422 177.054 176.870 -0.396 0.000 1.033 107 L CA -0.315 54.254 54.840 -0.450 0.000 0.901 107 L CB 0.754 42.441 42.059 -0.620 0.000 1.151 107 L HN -0.370 nan 8.230 nan 0.000 0.453 108 V N 2.265 121.856 119.914 -0.538 0.000 2.788 108 V HA 0.133 4.254 4.120 0.002 0.000 0.251 108 V C 0.866 176.752 176.094 -0.346 0.000 1.068 108 V CA 1.126 63.073 62.300 -0.589 0.000 1.090 108 V CB -0.364 30.699 31.823 -1.268 0.000 0.710 108 V HN 0.801 nan 8.190 nan 0.000 0.467 109 N N 0.461 118.992 118.700 -0.282 0.000 2.886 109 N HA 0.205 4.946 4.740 0.002 0.000 0.285 109 N C -1.574 173.893 175.510 -0.071 0.000 1.706 109 N CA -2.027 50.965 53.050 -0.097 0.000 0.904 109 N CB 1.254 39.731 38.487 -0.016 0.000 1.224 109 N HN 0.125 nan 8.380 nan 0.000 0.488 110 P HA -0.116 nan 4.420 nan 0.000 0.219 110 P C 1.181 178.422 177.300 -0.099 0.000 1.150 110 P CA 1.227 64.237 63.100 -0.150 0.000 0.814 110 P CB 0.061 31.711 31.700 -0.084 0.000 0.787 111 T N -2.833 111.747 114.554 0.044 0.000 2.821 111 T HA -0.048 4.303 4.350 0.002 0.000 0.267 111 T C 2.267 176.961 174.700 -0.010 0.000 1.046 111 T CA 1.548 63.683 62.100 0.058 0.000 1.139 111 T CB -1.615 67.289 68.868 0.060 0.000 0.871 111 T HN 0.089 nan 8.240 nan 0.000 0.454 112 G N 0.162 108.987 108.800 0.042 0.000 2.402 112 G HA2 -0.060 3.902 3.960 0.002 0.000 0.216 112 G HA3 -0.060 3.902 3.960 0.002 0.000 0.216 112 G C 1.270 176.123 174.900 -0.078 0.000 1.162 112 G CA 0.558 45.661 45.100 0.006 0.000 0.777 112 G HN 0.491 nan 8.290 nan 0.000 0.539 113 F N 1.550 121.397 119.950 -0.172 0.000 2.095 113 F HA -0.041 4.487 4.527 0.002 0.000 0.298 113 F C 2.613 178.292 175.800 -0.202 0.000 1.104 113 F CA 2.173 60.054 58.000 -0.198 0.000 1.232 113 F CB -0.074 38.742 39.000 -0.306 0.000 0.987 113 F HN 0.130 nan 8.300 nan 0.000 0.475 114 K N 0.161 120.513 120.400 -0.080 0.000 2.103 114 K HA -0.137 4.184 4.320 0.002 0.000 0.207 114 K C 1.690 178.168 176.600 -0.203 0.000 1.048 114 K CA 1.371 57.573 56.287 -0.142 0.000 0.930 114 K CB -0.342 32.102 32.500 -0.094 0.000 0.716 114 K HN 0.329 nan 8.250 nan 0.000 0.444 115 A N -0.106 122.540 122.820 -0.289 0.000 2.345 115 A HA 0.276 4.597 4.320 0.002 0.000 0.225 115 A C 1.048 178.404 177.584 -0.379 0.000 1.243 115 A CA 0.494 52.316 52.037 -0.358 0.000 0.875 115 A CB -0.052 18.645 19.000 -0.506 0.000 0.929 115 A HN 0.484 nan 8.150 nan 0.000 0.502 116 G N 0.594 109.201 108.800 -0.322 0.000 2.283 116 G HA2 -0.263 3.698 3.960 0.002 0.000 0.280 116 G HA3 -0.263 3.698 3.960 0.002 0.000 0.280 116 G C -0.048 174.847 174.900 -0.009 0.000 1.029 116 G CA 1.015 46.008 45.100 -0.178 0.000 0.840 116 G HN 1.516 nan 8.290 nan 0.000 0.505 117 H N -4.121 114.975 119.070 0.045 0.000 2.834 117 H HA 0.746 5.304 4.556 0.002 0.000 0.369 117 H C 0.968 176.315 175.328 0.031 0.000 1.174 117 H CA -0.951 55.126 56.048 0.048 0.000 1.165 117 H CB 0.689 30.455 29.762 0.007 0.000 1.820 117 H HN -0.018 nan 8.280 nan 0.000 0.558 118 R N 0.068 120.639 120.500 0.119 0.000 2.073 118 R HA -0.012 4.330 4.340 0.002 0.000 0.234 118 R C -0.168 176.264 176.300 0.219 0.000 1.134 118 R CA 1.013 57.121 56.100 0.013 0.000 0.952 118 R CB -0.049 30.000 30.300 -0.418 0.000 0.850 118 R HN 0.331 nan 8.270 nan 0.000 0.433 119 F N 1.381 121.414 119.950 0.138 0.000 2.375 119 F HA 0.129 4.657 4.527 0.002 0.000 0.313 119 F C 0.849 176.797 175.800 0.248 0.000 1.176 119 F CA -1.657 56.407 58.000 0.107 0.000 1.142 119 F CB -0.128 38.806 39.000 -0.111 0.000 1.275 119 F HN 0.184 nan 8.300 nan 0.000 0.544 120 N N 0.562 119.510 118.700 0.414 0.000 2.327 120 N HA 0.104 4.845 4.740 0.002 0.000 0.257 120 N C 0.622 176.266 175.510 0.224 0.000 1.281 120 N CA -0.508 52.711 53.050 0.280 0.000 0.942 120 N CB 0.053 38.687 38.487 0.246 0.000 1.199 120 N HN 0.593 nan 8.380 nan 0.000 0.532 121 R N -1.553 118.917 120.500 -0.050 0.000 2.316 121 R HA 0.097 4.439 4.340 0.002 0.000 0.202 121 R C 0.108 176.271 176.300 -0.228 0.000 1.029 121 R CA 0.928 56.947 56.100 -0.135 0.000 1.018 121 R CB -0.599 29.532 30.300 -0.280 0.000 0.888 121 R HN 0.494 nan 8.270 nan 0.000 0.471 122 F N 0.452 120.498 119.950 0.159 0.000 2.732 122 F HA 0.446 4.974 4.527 0.002 0.000 0.303 122 F C 1.496 177.346 175.800 0.084 0.000 1.110 122 F CA -0.028 58.033 58.000 0.101 0.000 1.355 122 F CB 0.475 39.510 39.000 0.059 0.000 1.081 122 F HN 0.241 nan 8.300 nan 0.000 0.565 123 G N 0.456 109.392 108.800 0.226 0.000 2.136 123 G HA2 -0.263 3.698 3.960 0.002 0.000 0.242 123 G HA3 -0.263 3.698 3.960 0.002 0.000 0.242 123 G C -0.061 174.606 174.900 -0.388 0.000 0.989 123 G CA -0.226 44.953 45.100 0.132 0.000 0.682 123 G HN 0.428 nan 8.290 nan 0.000 0.522 124 E N -0.002 120.069 120.200 -0.215 0.000 2.202 124 E HA 0.405 4.756 4.350 0.002 0.000 0.272 124 E C -0.288 176.175 176.600 -0.227 0.000 0.951 124 E CA -1.026 55.200 56.400 -0.290 0.000 0.813 124 E CB 0.980 30.670 29.700 -0.017 0.000 1.151 124 E HN 0.096 nan 8.360 nan 0.000 0.398 125 N N 3.071 121.656 118.700 -0.192 0.000 2.415 125 N HA 0.108 4.850 4.740 0.002 0.000 0.246 125 N C -2.074 173.598 175.510 0.270 0.000 1.078 125 N CA -2.102 51.100 53.050 0.252 0.000 0.942 125 N CB 0.960 39.619 38.487 0.286 0.000 1.140 125 N HN 0.188 nan 8.380 nan 0.000 0.501 126 P HA -0.018 nan 4.420 nan 0.000 0.228 126 P C 0.225 177.837 177.300 0.520 0.000 1.151 126 P CA 0.832 64.135 63.100 0.338 0.000 0.770 126 P CB 0.283 32.162 31.700 0.300 0.000 0.786 127 N N -0.201 118.775 118.700 0.461 0.000 2.320 127 N HA 0.081 4.822 4.740 0.002 0.000 0.237 127 N C -0.140 175.599 175.510 0.381 0.000 1.129 127 N CA -0.087 53.183 53.050 0.367 0.000 0.854 127 N CB -0.077 38.436 38.487 0.042 0.000 1.083 127 N HN -0.030 nan 8.380 nan 0.000 0.504 128 R N -1.925 118.753 120.500 0.296 0.000 2.888 128 R HA 0.550 4.892 4.340 0.002 0.000 0.266 128 R C 0.321 176.586 176.300 -0.059 0.000 1.020 128 R CA -0.366 55.832 56.100 0.163 0.000 0.963 128 R CB 1.497 31.868 30.300 0.119 0.000 1.197 128 R HN 0.043 nan 8.270 nan 0.000 0.481 129 G N 0.757 109.535 108.800 -0.037 0.000 2.157 129 G HA2 -0.246 3.715 3.960 0.002 0.000 0.248 129 G HA3 -0.246 3.715 3.960 0.002 0.000 0.248 129 G C -0.396 174.369 174.900 -0.224 0.000 0.979 129 G CA -0.292 44.708 45.100 -0.167 0.000 0.650 129 G HN 0.394 nan 8.290 nan 0.000 0.529 130 F N 1.552 121.486 119.950 -0.027 0.000 2.421 130 F HA 0.553 5.081 4.527 0.002 0.000 0.358 130 F C 1.414 177.213 175.800 -0.000 0.000 1.115 130 F CA 0.720 58.637 58.000 -0.138 0.000 1.160 130 F CB 1.830 40.711 39.000 -0.199 0.000 1.123 130 F HN 0.188 nan 8.300 nan 0.000 0.508 131 T N -0.430 114.205 114.554 0.136 0.000 3.207 131 T HA 0.326 4.678 4.350 0.002 0.000 0.277 131 T C -0.176 174.687 174.700 0.271 0.000 0.865 131 T CA -0.039 62.207 62.100 0.244 0.000 0.857 131 T CB -0.277 68.661 68.868 0.117 0.000 1.240 131 T HN 0.138 nan 8.240 nan 0.000 0.618 143 T N -0.462 114.042 114.554 -0.083 0.000 2.860 143 T HA 0.421 4.772 4.350 0.002 0.000 0.299 143 T C 0.835 175.469 174.700 -0.110 0.000 1.045 143 T CA -0.415 61.553 62.100 -0.220 0.000 1.071 143 T CB 1.092 69.751 68.868 -0.349 0.000 0.985 143 T HN 0.663 nan 8.240 nan 0.000 0.537 144 S N 1.774 117.415 115.700 -0.097 0.000 2.634 144 S HA 0.198 4.670 4.470 0.002 0.000 0.261 144 S C 1.293 175.876 174.600 -0.029 0.000 1.271 144 S CA -0.807 57.381 58.200 -0.020 0.000 0.985 144 S CB 0.346 63.583 63.200 0.061 0.000 0.968 144 S HN 0.705 nan 8.310 nan 0.000 0.568 145 L N 1.142 122.364 121.223 -0.001 0.000 2.013 145 L HA -0.086 4.255 4.340 0.002 0.000 0.212 145 L C 2.326 179.211 176.870 0.025 0.000 1.073 145 L CA 2.184 57.014 54.840 -0.018 0.000 0.753 145 L CB -1.515 40.521 42.059 -0.037 0.000 0.890 145 L HN 0.855 nan 8.230 nan 0.000 0.432 146 E N -0.247 119.994 120.200 0.068 0.000 2.085 146 E HA -0.122 4.230 4.350 0.002 0.000 0.194 146 E C 2.164 178.808 176.600 0.073 0.000 0.994 146 E CA 1.262 57.698 56.400 0.059 0.000 0.801 146 E CB -1.053 28.671 29.700 0.040 0.000 0.743 146 E HN 0.596 nan 8.360 nan 0.000 0.453 147 G N 1.192 110.031 108.800 0.066 0.000 2.446 147 G HA2 -0.342 3.619 3.960 0.002 0.000 0.217 147 G HA3 -0.342 3.619 3.960 0.002 0.000 0.217 147 G C 1.363 176.254 174.900 -0.014 0.000 1.168 147 G CA 1.114 46.221 45.100 0.012 0.000 0.771 147 G HN 0.200 nan 8.290 nan 0.000 0.551 148 K N -0.112 120.255 120.400 -0.054 0.000 2.103 148 K HA 0.040 4.362 4.320 0.002 0.000 0.207 148 K C 2.498 179.120 176.600 0.037 0.000 1.048 148 K CA 0.852 57.120 56.287 -0.031 0.000 0.930 148 K CB -0.274 32.199 32.500 -0.045 0.000 0.716 148 K HN 0.289 nan 8.250 nan 0.000 0.444 149 L N 0.776 122.039 121.223 0.067 0.000 2.093 149 L HA -0.151 4.190 4.340 0.002 0.000 0.208 149 L C 2.277 179.280 176.870 0.222 0.000 1.085 149 L CA 0.883 55.796 54.840 0.122 0.000 0.755 149 L CB -0.426 41.691 42.059 0.097 0.000 0.904 149 L HN 0.165 nan 8.230 nan 0.000 0.435 150 L N -0.428 120.912 121.223 0.196 0.000 2.046 150 L HA -0.234 4.107 4.340 0.002 0.000 0.208 150 L C 2.491 179.535 176.870 0.291 0.000 1.077 150 L CA 1.244 56.241 54.840 0.261 0.000 0.747 150 L CB -0.450 41.775 42.059 0.277 0.000 0.896 150 L HN 0.297 nan 8.230 nan 0.000 0.432 151 L N -0.501 120.851 121.223 0.215 0.000 2.201 151 L HA -0.173 4.168 4.340 0.002 0.000 0.212 151 L C 2.367 179.285 176.870 0.079 0.000 1.105 151 L CA 0.933 55.850 54.840 0.128 0.000 0.775 151 L CB -0.399 41.677 42.059 0.029 0.000 0.913 151 L HN 0.310 nan 8.230 nan 0.000 0.440 152 E N -0.668 119.552 120.200 0.033 0.000 2.333 152 E HA -0.182 4.169 4.350 0.002 0.000 0.198 152 E C 0.496 176.887 176.600 -0.347 0.000 1.007 152 E CA 0.854 57.165 56.400 -0.148 0.000 0.845 152 E CB 0.043 29.619 29.700 -0.205 0.000 0.766 152 E HN 0.643 nan 8.360 nan 0.000 0.507 153 H N -1.565 117.557 119.070 0.087 0.000 2.492 153 H HA 0.325 4.882 4.556 0.002 0.000 0.264 153 H C 1.106 176.515 175.328 0.135 0.000 1.150 153 H CA 0.175 56.278 56.048 0.092 0.000 0.962 153 H CB 0.787 30.595 29.762 0.077 0.000 1.766 153 H HN 0.102 nan 8.280 nan 0.000 0.589 154 A N 0.539 123.486 122.820 0.212 0.000 1.883 154 A HA -0.288 4.033 4.320 0.002 0.000 0.217 154 A C 2.144 179.858 177.584 0.216 0.000 1.186 154 A CA 1.943 54.147 52.037 0.279 0.000 0.624 154 A CB -0.284 18.898 19.000 0.305 0.000 0.822 154 A HN 0.493 nan 8.150 nan 0.000 0.444 155 Q N -1.082 118.807 119.800 0.149 0.000 2.084 155 Q HA -0.162 4.180 4.340 0.002 0.000 0.202 155 Q C 1.948 178.008 176.000 0.099 0.000 0.978 155 Q CA 1.678 57.541 55.803 0.100 0.000 0.844 155 Q CB -0.279 28.501 28.738 0.070 0.000 0.898 155 Q HN 0.587 nan 8.270 nan 0.000 0.426 156 L N -0.140 121.159 121.223 0.127 0.000 2.046 156 L HA -0.133 4.208 4.340 0.002 0.000 0.208 156 L C 1.808 178.751 176.870 0.121 0.000 1.077 156 L CA 1.633 56.544 54.840 0.119 0.000 0.747 156 L CB -0.284 41.863 42.059 0.147 0.000 0.896 156 L HN 0.304 nan 8.230 nan 0.000 0.432 157 L N -1.812 119.511 121.223 0.166 0.000 2.109 157 L HA -0.215 4.126 4.340 0.002 0.000 0.207 157 L C 2.565 179.489 176.870 0.091 0.000 1.086 157 L CA 1.014 55.959 54.840 0.174 0.000 0.760 157 L CB -0.661 41.572 42.059 0.290 0.000 0.910 157 L HN 0.369 nan 8.230 nan 0.000 0.437 158 C N -0.203 119.137 119.300 0.067 0.000 2.432 158 C HA -0.150 4.311 4.460 0.002 0.000 0.277 158 C C 3.160 178.148 174.990 -0.003 0.000 1.249 158 C CA 0.709 59.718 59.018 -0.015 0.000 1.725 158 C CB -1.040 26.677 27.740 -0.038 0.000 2.028 158 C HN 0.621 nan 8.230 nan 0.000 0.477 159 A N 0.659 123.494 122.820 0.025 0.000 1.917 159 A HA -0.071 4.250 4.320 0.002 0.000 0.219 159 A C 2.324 179.931 177.584 0.037 0.000 1.182 159 A CA 2.328 54.381 52.037 0.027 0.000 0.633 159 A CB -0.933 18.089 19.000 0.037 0.000 0.819 159 A HN 0.639 nan 8.150 nan 0.000 0.448 160 A N -0.395 122.459 122.820 0.056 0.000 2.121 160 A HA 0.073 4.394 4.320 0.002 0.000 0.218 160 A C 2.020 179.653 177.584 0.082 0.000 1.154 160 A CA 1.885 53.968 52.037 0.077 0.000 0.679 160 A CB -0.483 18.576 19.000 0.098 0.000 0.795 160 A HN 1.064 nan 8.150 nan 0.000 0.458 161 S N -2.253 113.476 115.700 0.048 0.000 2.650 161 S HA 0.124 4.595 4.470 0.002 0.000 0.240 161 S C 1.317 175.923 174.600 0.011 0.000 1.007 161 S CA 0.416 58.641 58.200 0.042 0.000 0.984 161 S CB 0.056 63.241 63.200 -0.025 0.000 0.910 161 S HN 0.379 nan 8.310 nan 0.000 0.509 162 R N 2.480 122.984 120.500 0.007 0.000 2.091 162 R HA -0.079 4.263 4.340 0.002 0.000 0.238 162 R C 1.062 177.353 176.300 -0.015 0.000 1.136 162 R CA 2.246 58.336 56.100 -0.017 0.000 0.959 162 R CB -1.467 28.827 30.300 -0.009 0.000 0.856 162 R HN 0.704 nan 8.270 nan 0.000 0.437 163 D N -1.468 118.935 120.400 0.006 0.000 2.350 163 D HA 0.236 4.877 4.640 0.002 0.000 0.213 163 D C 0.805 177.104 176.300 -0.001 0.000 1.031 163 D CA 1.154 55.149 54.000 -0.008 0.000 0.861 163 D CB 0.840 41.635 40.800 -0.008 0.000 0.926 163 D HN 0.586 nan 8.370 nan 0.000 0.520 164 G N 0.556 109.399 108.800 0.071 0.000 2.376 164 G HA2 0.307 4.268 3.960 0.002 0.000 0.302 164 G HA3 0.307 4.268 3.960 0.002 0.000 0.302 164 G C -1.937 173.190 174.900 0.378 0.000 1.586 164 G CA -0.688 44.533 45.100 0.201 0.000 0.907 164 G HN 0.008 nan 8.290 nan 0.000 0.655 165 I N 0.769 121.530 120.570 0.319 0.000 2.730 165 I HA 0.860 5.031 4.170 0.002 0.000 0.298 165 I C -1.745 174.281 176.117 -0.152 0.000 1.089 165 I CA -1.246 60.123 61.300 0.115 0.000 1.041 165 I CB 1.972 39.955 38.000 -0.029 0.000 1.235 165 I HN 0.681 nan 8.210 nan 0.000 0.423 166 L N 6.222 127.147 121.223 -0.496 0.000 2.436 166 L HA 0.591 4.933 4.340 0.002 0.000 0.268 166 L C -1.124 175.621 176.870 -0.208 0.000 0.974 166 L CA 0.080 54.602 54.840 -0.531 0.000 0.826 166 L CB 1.951 43.332 42.059 -1.129 0.000 1.291 166 L HN 0.656 nan 8.230 nan 0.000 0.406 167 T N 4.564 119.084 114.554 -0.057 0.000 2.841 167 T HA 0.456 4.807 4.350 0.002 0.000 0.285 167 T C -1.074 173.708 174.700 0.137 0.000 0.991 167 T CA -0.245 61.906 62.100 0.085 0.000 0.966 167 T CB 0.313 69.288 68.868 0.179 0.000 0.962 167 T HN 0.741 nan 8.240 nan 0.000 0.438 168 C N 6.872 126.213 119.300 0.069 0.000 2.200 168 C HA 0.500 4.961 4.460 0.002 0.000 0.328 168 C C 0.646 175.633 174.990 -0.005 0.000 1.148 168 C CA -0.764 58.263 59.018 0.015 0.000 1.624 168 C CB -1.698 26.007 27.740 -0.058 0.000 2.167 168 C HN 0.843 nan 8.230 nan 0.000 0.484 169 H N 1.139 120.189 119.070 -0.033 0.000 2.649 169 H HA 0.557 5.115 4.556 0.002 0.000 0.337 169 H C -0.350 174.942 175.328 -0.060 0.000 1.282 169 H CA -0.495 55.550 56.048 -0.005 0.000 1.333 169 H CB 1.641 31.421 29.762 0.030 0.000 1.787 169 H HN 0.596 nan 8.280 nan 0.000 0.632 170 E N 0.585 120.840 120.200 0.093 0.000 2.367 170 E HA 0.115 4.466 4.350 0.002 0.000 0.273 170 E C -1.290 175.303 176.600 -0.011 0.000 0.903 170 E CA -0.801 55.575 56.400 -0.039 0.000 0.764 170 E CB 2.657 32.296 29.700 -0.103 0.000 1.252 170 E HN 0.413 nan 8.360 nan 0.000 0.446 171 D N 2.256 122.610 120.400 -0.076 0.000 2.460 171 D HA 0.098 4.739 4.640 0.002 0.000 0.232 171 D C 0.366 176.618 176.300 -0.079 0.000 1.079 171 D CA -0.337 53.651 54.000 -0.020 0.000 0.864 171 D CB 1.842 42.688 40.800 0.075 0.000 1.048 171 D HN 0.250 nan 8.370 nan 0.000 0.523 172 V N 4.912 124.755 119.914 -0.119 0.000 2.515 172 V HA -0.040 4.081 4.120 0.002 0.000 0.250 172 V C 1.087 177.087 176.094 -0.157 0.000 1.058 172 V CA 1.263 63.434 62.300 -0.214 0.000 1.064 172 V CB -0.117 31.407 31.823 -0.498 0.000 0.675 172 V HN 0.463 nan 8.190 nan 0.000 0.461 176 E N 0.678 120.854 120.200 -0.040 0.000 2.235 176 E HA 0.446 4.797 4.350 0.002 0.000 0.265 176 E C -0.720 175.892 176.600 0.021 0.000 0.940 176 E CA -0.357 56.051 56.400 0.013 0.000 0.819 176 E CB 2.451 32.170 29.700 0.033 0.000 1.206 176 E HN -0.161 nan 8.360 nan 0.000 0.409 177 T N 0.645 115.244 114.554 0.076 0.000 2.952 177 T HA 0.616 4.967 4.350 0.002 0.000 0.286 177 T C -1.580 173.225 174.700 0.175 0.000 1.024 177 T CA -0.363 61.774 62.100 0.062 0.000 1.029 177 T CB 0.445 69.377 68.868 0.108 0.000 1.094 177 T HN 0.463 nan 8.240 nan 0.000 0.515 178 Y N -0.357 119.898 120.300 -0.074 0.000 2.750 178 Y HA 0.748 5.299 4.550 0.002 0.000 0.335 178 Y C -1.783 174.050 175.900 -0.112 0.000 1.252 178 Y CA -1.354 56.675 58.100 -0.118 0.000 1.064 178 Y CB 0.731 39.076 38.460 -0.193 0.000 1.321 178 Y HN 0.484 nan 8.280 nan 0.000 0.451 179 V N 1.600 121.497 119.914 -0.028 0.000 2.686 179 V HA 0.550 4.671 4.120 0.002 0.000 0.306 179 V C -1.833 174.240 176.094 -0.036 0.000 1.065 179 V CA -0.858 61.403 62.300 -0.064 0.000 0.894 179 V CB 1.575 33.368 31.823 -0.050 0.000 1.004 179 V HN 0.736 nan 8.190 nan 0.000 0.424 180 Y N 4.563 124.865 120.300 0.003 0.000 2.304 180 Y HA 0.647 5.199 4.550 0.002 0.000 0.328 180 Y C 0.856 176.728 175.900 -0.046 0.000 1.123 180 Y CA 0.556 58.634 58.100 -0.037 0.000 1.218 180 Y CB 1.736 40.182 38.460 -0.023 0.000 1.207 180 Y HN 0.796 nan 8.280 nan 0.000 0.495 181 S N 2.375 118.068 115.700 -0.012 0.000 2.564 181 S HA 0.827 5.298 4.470 0.002 0.000 0.274 181 S C -1.573 172.826 174.600 -0.335 0.000 1.124 181 S CA -0.863 57.398 58.200 0.101 0.000 0.869 181 S CB 1.236 64.617 63.200 0.302 0.000 1.105 181 S HN 0.335 nan 8.310 nan 0.000 0.472 182 F N 0.499 120.497 119.950 0.081 0.000 2.562 182 F HA 0.601 5.130 4.527 0.002 0.000 0.319 182 F C 0.158 175.962 175.800 0.008 0.000 1.154 182 F CA -0.437 57.473 58.000 -0.150 0.000 0.931 182 F CB 2.066 40.927 39.000 -0.232 0.000 1.198 182 F HN 0.682 nan 8.300 nan 0.000 0.444 183 E N 3.446 123.737 120.200 0.151 0.000 2.367 183 E HA 0.351 4.702 4.350 0.002 0.000 0.273 183 E C -2.570 174.131 176.600 0.168 0.000 0.903 183 E CA -2.254 54.273 56.400 0.212 0.000 0.764 183 E CB 2.827 32.756 29.700 0.382 0.000 1.252 183 E HN 0.179 nan 8.360 nan 0.000 0.446 184 P HA 0.032 nan 4.420 nan 0.000 0.218 184 P C -0.824 176.556 177.300 0.132 0.000 1.793 184 P CA 0.159 63.323 63.100 0.107 0.000 0.941 184 P CB -0.379 31.358 31.700 0.062 0.000 1.919 185 T N -3.178 111.500 114.554 0.208 0.000 2.843 185 T HA 0.265 4.617 4.350 0.002 0.000 0.302 185 T C 0.975 175.852 174.700 0.296 0.000 1.232 185 T CA -0.629 61.599 62.100 0.212 0.000 1.009 185 T CB 1.482 70.469 68.868 0.198 0.000 1.254 185 T HN -0.195 nan 8.240 nan 0.000 0.504 186 Q N 0.610 120.538 119.800 0.212 0.000 2.079 186 Q HA 0.167 4.508 4.340 0.002 0.000 0.200 186 Q C 0.771 176.934 176.000 0.273 0.000 0.974 186 Q CA 1.381 57.315 55.803 0.219 0.000 0.840 186 Q CB -0.421 28.384 28.738 0.112 0.000 0.898 186 Q HN 0.799 nan 8.270 nan 0.000 0.430 187 T N 1.686 116.283 114.554 0.071 0.000 2.908 187 T HA 0.443 4.794 4.350 0.002 0.000 0.290 187 T C -2.632 171.728 174.700 -0.566 0.000 1.034 187 T CA -1.623 60.332 62.100 -0.241 0.000 1.010 187 T CB 2.044 70.835 68.868 -0.128 0.000 1.068 187 T HN -0.167 nan 8.240 nan 0.000 0.481 188 P HA 0.312 nan 4.420 nan 0.000 0.268 188 P C -0.041 177.103 177.300 -0.261 0.000 1.205 188 P CA 0.017 62.640 63.100 -0.795 0.000 0.771 188 P CB 0.510 31.813 31.700 -0.662 0.000 0.858 189 G N 1.148 109.911 108.800 -0.062 0.000 2.990 189 G HA2 0.166 4.127 3.960 0.002 0.000 0.208 189 G HA3 0.166 4.127 3.960 0.002 0.000 0.208 189 G C 1.049 175.969 174.900 0.034 0.000 1.334 189 G CA -0.424 44.685 45.100 0.016 0.000 1.024 189 G HN 0.182 nan 8.290 nan 0.000 0.574 190 R N -1.193 119.360 120.500 0.088 0.000 2.127 190 R HA -0.065 4.277 4.340 0.002 0.000 0.238 190 R C 2.337 178.606 176.300 -0.052 0.000 1.134 190 R CA 1.753 57.906 56.100 0.088 0.000 0.975 190 R CB -1.320 29.108 30.300 0.212 0.000 0.865 190 R HN 0.538 nan 8.270 nan 0.000 0.447 191 F N 1.313 121.064 119.950 -0.331 0.000 2.043 191 F HA -0.263 4.265 4.527 0.002 0.000 0.297 191 F C 2.412 178.081 175.800 -0.218 0.000 1.121 191 F CA 2.190 59.816 58.000 -0.623 0.000 1.199 191 F CB -0.727 38.051 39.000 -0.370 0.000 0.968 191 F HN 0.111 nan 8.300 nan 0.000 0.478 192 S N 0.945 116.564 115.700 -0.135 0.000 2.368 192 S HA -0.122 4.349 4.470 0.002 0.000 0.224 192 S C 2.110 176.603 174.600 -0.177 0.000 1.029 192 S CA 1.552 59.656 58.200 -0.161 0.000 0.988 192 S CB -0.582 62.633 63.200 0.024 0.000 0.838 192 S HN 0.396 nan 8.310 nan 0.000 0.462 193 L N 0.985 122.134 121.223 -0.124 0.000 2.156 193 L HA 0.034 4.375 4.340 0.002 0.000 0.208 193 L C 2.768 179.586 176.870 -0.088 0.000 1.095 193 L CA 0.977 55.761 54.840 -0.093 0.000 0.770 193 L CB -1.152 40.867 42.059 -0.066 0.000 0.914 193 L HN 0.410 nan 8.230 nan 0.000 0.439 194 G N 0.538 109.276 108.800 -0.103 0.000 2.440 194 G HA2 -0.217 3.745 3.960 0.002 0.000 0.218 194 G HA3 -0.217 3.745 3.960 0.002 0.000 0.218 194 G C 1.647 176.489 174.900 -0.097 0.000 1.154 194 G CA 0.579 45.635 45.100 -0.074 0.000 0.767 194 G HN 0.198 nan 8.290 nan 0.000 0.552 195 L N -0.230 120.879 121.223 -0.191 0.000 2.027 195 L HA -0.027 4.314 4.340 0.002 0.000 0.206 195 L C 2.938 179.752 176.870 -0.094 0.000 1.074 195 L CA 1.350 56.090 54.840 -0.166 0.000 0.745 195 L CB -0.404 41.482 42.059 -0.289 0.000 0.898 195 L HN 0.194 nan 8.230 nan 0.000 0.433 196 R N 0.379 120.822 120.500 -0.095 0.000 2.080 196 R HA -0.213 4.128 4.340 0.002 0.000 0.236 196 R C 1.887 178.173 176.300 -0.023 0.000 1.137 196 R CA 2.250 58.320 56.100 -0.050 0.000 0.943 196 R CB -0.321 29.946 30.300 -0.054 0.000 0.846 196 R HN 0.313 nan 8.270 nan 0.000 0.431 197 D N 0.382 120.763 120.400 -0.031 0.000 2.133 197 D HA -0.173 4.468 4.640 0.002 0.000 0.195 197 D C 1.771 178.071 176.300 0.001 0.000 0.997 197 D CA 1.628 55.618 54.000 -0.018 0.000 0.840 197 D CB -0.375 40.412 40.800 -0.022 0.000 0.947 197 D HN 0.443 nan 8.370 nan 0.000 0.452 198 A N 0.616 123.444 122.820 0.012 0.000 1.883 198 A HA -0.146 4.176 4.320 0.002 0.000 0.217 198 A C 2.420 180.076 177.584 0.121 0.000 1.186 198 A CA 1.055 53.127 52.037 0.058 0.000 0.624 198 A CB -0.823 18.209 19.000 0.053 0.000 0.822 198 A HN 0.222 nan 8.150 nan 0.000 0.444 199 L N -0.769 120.507 121.223 0.088 0.000 2.056 199 L HA -0.106 4.235 4.340 0.002 0.000 0.207 199 L C 2.772 179.733 176.870 0.152 0.000 1.078 199 L CA 1.014 55.935 54.840 0.136 0.000 0.749 199 L CB -0.749 41.357 42.059 0.079 0.000 0.901 199 L HN 0.494 nan 8.230 nan 0.000 0.433 200 G N -0.776 108.070 108.800 0.076 0.000 2.498 200 G HA2 -0.234 3.727 3.960 0.002 0.000 0.219 200 G HA3 -0.234 3.727 3.960 0.002 0.000 0.219 200 G C 1.432 176.312 174.900 -0.034 0.000 1.119 200 G CA 0.272 45.393 45.100 0.036 0.000 0.766 200 G HN 0.445 nan 8.290 nan 0.000 0.552 201 Q N -1.104 118.650 119.800 -0.076 0.000 2.224 201 Q HA -0.049 4.292 4.340 0.002 0.000 0.203 201 Q C 1.747 177.458 176.000 -0.483 0.000 0.970 201 Q CA 1.057 56.701 55.803 -0.265 0.000 0.865 201 Q CB -0.103 28.430 28.738 -0.342 0.000 0.922 201 Q HN 0.704 nan 8.270 nan 0.000 0.445 202 Y N -1.746 118.369 120.300 -0.309 0.000 2.500 202 Y HA 0.165 4.717 4.550 0.002 0.000 0.284 202 Y C 0.260 175.626 175.900 -0.890 0.000 1.118 202 Y CA 0.012 57.708 58.100 -0.674 0.000 1.241 202 Y CB 0.801 38.703 38.460 -0.930 0.000 1.171 202 Y HN -0.093 nan 8.280 nan 0.000 0.540 203 F N -1.477 118.532 119.950 0.099 0.000 2.629 203 F HA 0.429 4.957 4.527 0.002 0.000 0.316 203 F C -0.074 175.736 175.800 0.018 0.000 1.081 203 F CA -1.883 56.143 58.000 0.043 0.000 0.954 203 F CB 1.045 40.063 39.000 0.031 0.000 1.337 203 F HN -0.651 nan 8.300 nan 0.000 0.474 204 K N 1.621 122.150 120.400 0.215 0.000 2.401 204 K HA 0.398 4.719 4.320 0.002 0.000 0.278 204 K C -0.110 176.556 176.600 0.110 0.000 1.018 204 K CA -0.478 55.876 56.287 0.112 0.000 0.981 204 K CB 0.373 32.919 32.500 0.075 0.000 0.933 204 K HN 0.520 nan 8.250 nan 0.000 0.477 205 L N 2.033 123.295 121.223 0.066 0.000 2.426 205 L HA 0.278 4.619 4.340 0.002 0.000 0.271 205 L C 0.930 177.812 176.870 0.020 0.000 1.169 205 L CA -0.448 54.420 54.840 0.048 0.000 0.836 205 L CB 0.629 42.696 42.059 0.014 0.000 1.112 205 L HN 0.770 nan 8.230 nan 0.000 0.465 206 A N 4.895 127.726 122.820 0.018 0.000 2.454 206 A HA 0.356 4.677 4.320 0.002 0.000 0.260 206 A C -0.041 177.477 177.584 -0.110 0.000 1.106 206 A CA -0.064 51.940 52.037 -0.056 0.000 0.780 206 A CB 0.067 18.997 19.000 -0.117 0.000 1.044 206 A HN 0.787 nan 8.150 nan 0.000 0.498 211 I N 0.395 120.938 120.570 -0.046 0.000 2.355 211 I HA 0.617 4.788 4.170 0.002 0.000 0.288 211 I C 0.507 176.633 176.117 0.014 0.000 0.999 211 I CA -0.268 61.011 61.300 -0.035 0.000 1.163 211 I CB 0.237 38.185 38.000 -0.087 0.000 1.316 211 I HN 1.233 nan 8.210 nan 0.000 0.454 212 D N 3.484 123.923 120.400 0.065 0.000 2.697 212 D HA -0.134 4.507 4.640 0.002 0.000 0.235 212 D C 0.604 176.962 176.300 0.096 0.000 1.167 212 D CA 1.448 55.499 54.000 0.085 0.000 0.656 212 D CB -2.030 38.846 40.800 0.126 0.000 1.025 212 D HN 1.834 nan 8.370 nan 0.000 0.419 213 E N -3.798 116.454 120.200 0.088 0.000 3.916 213 E HA -0.247 4.104 4.350 0.002 0.000 0.331 213 E C 0.842 177.572 176.600 0.217 0.000 0.729 213 E CA 1.004 57.440 56.400 0.060 0.000 1.222 213 E CB -2.349 27.367 29.700 0.027 0.000 1.633 213 E HN 1.411 nan 8.360 nan 0.000 0.437 214 C N 2.371 121.802 119.300 0.217 0.000 2.307 214 C HA 0.443 4.904 4.460 0.002 0.000 0.340 214 C C -2.110 172.942 174.990 0.102 0.000 1.275 214 C CA -1.885 57.224 59.018 0.151 0.000 1.811 214 C CB 0.252 27.961 27.740 -0.053 0.000 2.372 214 C HN 0.123 nan 8.230 nan 0.000 0.531 215 P HA 0.161 nan 4.420 nan 0.000 0.278 215 P C -0.621 176.447 177.300 -0.388 0.000 1.238 215 P CA 0.058 62.889 63.100 -0.448 0.000 0.794 215 P CB 1.224 32.752 31.700 -0.288 0.000 0.955 216 V N 3.185 122.783 119.914 -0.528 0.000 2.432 216 V HA 0.298 4.419 4.120 0.002 0.000 0.275 216 V C -0.385 175.525 176.094 -0.307 0.000 1.043 216 V CA 0.247 62.307 62.300 -0.400 0.000 0.925 216 V CB 0.701 32.230 31.823 -0.490 0.000 0.985 216 V HN 0.575 nan 8.190 nan 0.000 0.466 217 T N 5.547 119.977 114.554 -0.206 0.000 2.833 217 T HA 0.360 4.711 4.350 0.002 0.000 0.297 217 T C -0.451 174.175 174.700 -0.123 0.000 1.015 217 T CA -0.218 61.790 62.100 -0.154 0.000 0.963 217 T CB 0.413 69.212 68.868 -0.115 0.000 0.955 217 T HN 0.855 nan 8.240 nan 0.000 0.449 218 D N 2.529 122.862 120.400 -0.112 0.000 2.800 218 D HA -0.166 4.475 4.640 0.002 0.000 0.232 218 D C 1.267 177.522 176.300 -0.076 0.000 1.137 218 D CA 1.858 55.807 54.000 -0.085 0.000 0.718 218 D CB -1.390 39.364 40.800 -0.077 0.000 1.084 218 D HN 1.188 nan 8.370 nan 0.000 0.432 219 G N -2.188 106.561 108.800 -0.086 0.000 2.155 219 G HA2 -0.259 3.702 3.960 0.002 0.000 0.257 219 G HA3 -0.259 3.702 3.960 0.002 0.000 0.257 219 G C 0.277 175.156 174.900 -0.034 0.000 0.983 219 G CA 0.390 45.464 45.100 -0.043 0.000 0.676 219 G HN 0.706 nan 8.290 nan 0.000 0.528 220 V N 0.728 120.594 119.914 -0.079 0.000 2.540 220 V HA 0.675 4.797 4.120 0.002 0.000 0.302 220 V C 0.168 176.200 176.094 -0.103 0.000 1.035 220 V CA -0.841 61.418 62.300 -0.068 0.000 0.873 220 V CB 1.965 33.751 31.823 -0.060 0.000 0.992 220 V HN 0.267 nan 8.190 nan 0.000 0.428 221 I N 5.033 125.525 120.570 -0.130 0.000 2.330 221 I HA 0.405 4.576 4.170 0.002 0.000 0.289 221 I C -0.938 175.173 176.117 -0.009 0.000 1.001 221 I CA -0.221 60.994 61.300 -0.141 0.000 1.193 221 I CB 1.242 39.023 38.000 -0.364 0.000 1.345 221 I HN 0.506 nan 8.210 nan 0.000 0.461 222 F N 6.956 126.820 119.950 -0.144 0.000 2.426 222 F HA 0.426 4.954 4.527 0.002 0.000 0.348 222 F C 0.691 176.389 175.800 -0.170 0.000 1.124 222 F CA -0.677 57.227 58.000 -0.161 0.000 1.008 222 F CB 0.591 39.544 39.000 -0.078 0.000 1.139 222 F HN 0.497 nan 8.300 nan 0.000 0.452 223 N N 3.274 121.397 118.700 -0.960 0.000 2.740 223 N HA -0.312 4.429 4.740 0.002 0.000 0.248 223 N C -0.928 174.417 175.510 -0.274 0.000 1.062 223 N CA 0.950 53.541 53.050 -0.765 0.000 0.704 223 N CB -1.999 36.117 38.487 -0.618 0.000 0.968 223 N HN 0.793 nan 8.380 nan 0.000 0.547 224 H N -0.119 118.692 119.070 -0.431 0.000 2.820 224 H HA 0.382 4.940 4.556 0.002 0.000 0.278 224 H C -0.396 174.949 175.328 0.028 0.000 1.142 224 H CA -0.318 55.692 56.048 -0.063 0.000 1.346 224 H CB -0.147 29.625 29.762 0.017 0.000 1.438 224 H HN 0.024 nan 8.280 nan 0.000 0.473 225 F N 4.584 124.473 119.950 -0.102 0.000 2.396 225 F HA 0.216 4.744 4.527 0.002 0.000 0.343 225 F C 0.517 176.213 175.800 -0.173 0.000 1.104 225 F CA -0.014 57.984 58.000 -0.003 0.000 1.161 225 F CB 0.889 39.899 39.000 0.016 0.000 1.146 225 F HN 0.725 nan 8.300 nan 0.000 0.522 226 D N -1.192 119.272 120.400 0.107 0.000 3.225 226 D HA 0.199 4.840 4.640 0.002 0.000 0.294 226 D C 0.111 176.486 176.300 0.125 0.000 1.306 226 D CA -0.371 53.675 54.000 0.077 0.000 1.019 226 D CB 0.236 41.092 40.800 0.093 0.000 1.344 226 D HN 0.291 nan 8.370 nan 0.000 0.615 227 T N -2.176 112.455 114.554 0.127 0.000 3.243 227 T HA 0.348 4.700 4.350 0.002 0.000 0.264 227 T C 0.465 175.324 174.700 0.265 0.000 1.000 227 T CA -0.064 62.140 62.100 0.173 0.000 0.901 227 T CB -1.080 67.862 68.868 0.122 0.000 1.083 227 T HN 0.522 nan 8.240 nan 0.000 0.559 228 S N 0.249 116.053 115.700 0.174 0.000 2.614 228 S HA 0.391 4.862 4.470 0.002 0.000 0.265 228 S C 0.801 175.420 174.600 0.032 0.000 1.303 228 S CA -0.829 57.442 58.200 0.119 0.000 1.000 228 S CB 0.383 63.542 63.200 -0.069 0.000 0.935 228 S HN 0.202 nan 8.310 nan 0.000 0.551 229 F N 2.358 122.006 119.950 -0.502 0.000 2.095 229 F HA -0.111 4.418 4.527 0.002 0.000 0.298 229 F C 2.593 178.156 175.800 -0.395 0.000 1.104 229 F CA 2.190 59.649 58.000 -0.902 0.000 1.232 229 F CB -0.538 37.827 39.000 -1.057 0.000 0.987 229 F HN 0.855 nan 8.300 nan 0.000 0.475 230 E N 0.886 120.863 120.200 -0.371 0.000 2.077 230 E HA -0.202 4.149 4.350 0.002 0.000 0.193 230 E C 2.246 178.484 176.600 -0.602 0.000 0.989 230 E CA 1.374 57.488 56.400 -0.476 0.000 0.800 230 E CB -1.299 28.201 29.700 -0.332 0.000 0.746 230 E HN 0.433 nan 8.360 nan 0.000 0.452 231 A N 1.172 123.680 122.820 -0.520 0.000 1.898 231 A HA -0.101 4.220 4.320 0.002 0.000 0.216 231 A C 2.069 179.548 177.584 -0.176 0.000 1.181 231 A CA 1.284 53.025 52.037 -0.494 0.000 0.620 231 A CB -1.000 17.896 19.000 -0.174 0.000 0.819 231 A HN 0.324 nan 8.150 nan 0.000 0.442 232 F N 0.985 120.804 119.950 -0.219 0.000 2.065 232 F HA -0.227 4.301 4.527 0.002 0.000 0.298 232 F C 1.854 177.511 175.800 -0.239 0.000 1.112 232 F CA 2.080 59.987 58.000 -0.156 0.000 1.212 232 F CB -0.394 38.536 39.000 -0.116 0.000 0.975 232 F HN 0.156 nan 8.300 nan 0.000 0.476 233 L N -0.738 120.184 121.223 -0.502 0.000 2.141 233 L HA -0.191 4.151 4.340 0.002 0.000 0.209 233 L C 2.330 178.943 176.870 -0.428 0.000 1.094 233 L CA 0.791 55.293 54.840 -0.562 0.000 0.763 233 L CB -0.896 40.847 42.059 -0.527 0.000 0.908 233 L HN 0.063 nan 8.230 nan 0.000 0.437 234 V N -0.133 119.555 119.914 -0.376 0.000 2.307 234 V HA -0.240 3.882 4.120 0.002 0.000 0.245 234 V C 2.604 178.602 176.094 -0.159 0.000 1.045 234 V CA 1.645 63.802 62.300 -0.238 0.000 1.024 234 V CB -0.603 31.053 31.823 -0.277 0.000 0.651 234 V HN 0.407 nan 8.190 nan 0.000 0.449 235 R N 0.082 120.486 120.500 -0.160 0.000 2.152 235 R HA -0.100 4.241 4.340 0.002 0.000 0.232 235 R C 2.214 178.361 176.300 -0.254 0.000 1.117 235 R CA 1.539 57.535 56.100 -0.174 0.000 0.981 235 R CB -0.356 29.853 30.300 -0.152 0.000 0.870 235 R HN 0.434 nan 8.270 nan 0.000 0.451 236 S N -1.082 114.380 115.700 -0.396 0.000 2.593 236 S HA 0.125 4.596 4.470 0.002 0.000 0.217 236 S C 1.131 175.583 174.600 -0.246 0.000 0.966 236 S CA 0.687 58.648 58.200 -0.400 0.000 0.914 236 S CB 1.046 63.843 63.200 -0.673 0.000 0.776 236 S HN 0.675 nan 8.310 nan 0.000 0.523 237 G N 0.907 109.587 108.800 -0.199 0.000 2.229 237 G HA2 -0.090 3.871 3.960 0.002 0.000 0.189 237 G HA3 -0.090 3.871 3.960 0.002 0.000 0.189 237 G C 0.181 175.012 174.900 -0.115 0.000 1.000 237 G CA -0.354 44.667 45.100 -0.132 0.000 0.663 237 G HN 0.744 nan 8.290 nan 0.000 0.493 238 A N 0.675 123.407 122.820 -0.146 0.000 2.567 238 A HA 0.508 4.830 4.320 0.002 0.000 0.240 238 A C 1.378 178.907 177.584 -0.093 0.000 1.053 238 A CA 1.378 53.345 52.037 -0.116 0.000 0.755 238 A CB 0.196 19.109 19.000 -0.145 0.000 0.978 238 A HN 0.451 nan 8.150 nan 0.000 0.507 239 K N 1.123 121.477 120.400 -0.077 0.000 2.155 239 K HA 0.108 4.429 4.320 0.002 0.000 0.203 239 K C -0.197 176.333 176.600 -0.116 0.000 1.052 239 K CA 0.938 57.181 56.287 -0.075 0.000 0.948 239 K CB -0.180 32.282 32.500 -0.063 0.000 0.728 239 K HN 0.679 nan 8.250 nan 0.000 0.448 240 L N -0.560 120.555 121.223 -0.180 0.000 2.472 240 L HA 0.526 4.867 4.340 0.002 0.000 0.260 240 L C -1.476 175.286 176.870 -0.180 0.000 0.963 240 L CA -0.938 53.677 54.840 -0.374 0.000 0.829 240 L CB 2.334 43.826 42.059 -0.945 0.000 1.348 240 L HN -0.121 nan 8.230 nan 0.000 0.408 241 A N 1.889 124.722 122.820 0.021 0.000 2.539 241 A HA 1.015 5.336 4.320 0.002 0.000 0.296 241 A C -1.433 176.484 177.584 0.554 0.000 1.073 241 A CA -0.172 51.998 52.037 0.222 0.000 0.700 241 A CB 2.143 21.102 19.000 -0.068 0.000 1.296 241 A HN 0.887 nan 8.150 nan 0.000 0.405 242 A N -0.351 122.711 122.820 0.403 0.000 2.572 242 A HA 0.710 5.032 4.320 0.002 0.000 0.295 242 A C -0.993 176.679 177.584 0.147 0.000 1.072 242 A CA -0.119 52.107 52.037 0.314 0.000 0.691 242 A CB 1.176 20.276 19.000 0.166 0.000 1.291 242 A HN 2.221 nan 8.150 nan 0.000 0.404 243 C N 2.588 121.986 119.300 0.163 0.000 2.344 243 C HA 0.736 5.197 4.460 0.002 0.000 0.326 243 C C 0.483 175.527 174.990 0.089 0.000 1.201 243 C CA -0.095 58.976 59.018 0.088 0.000 1.410 243 C CB -0.547 27.180 27.740 -0.020 0.000 2.070 243 C HN 1.160 nan 8.230 nan 0.000 0.445 244 S N 4.894 120.602 115.700 0.014 0.000 2.601 244 S HA 0.595 5.066 4.470 0.002 0.000 0.271 244 S C -0.594 173.950 174.600 -0.093 0.000 1.305 244 S CA -0.261 57.904 58.200 -0.059 0.000 1.022 244 S CB 1.072 64.227 63.200 -0.076 0.000 0.940 244 S HN 0.800 nan 8.310 nan 0.000 0.525 245 E N 2.213 122.246 120.200 -0.278 0.000 2.402 245 E HA 0.245 4.596 4.350 0.002 0.000 0.244 245 E C -0.500 175.886 176.600 -0.356 0.000 0.945 245 E CA -0.414 55.750 56.400 -0.393 0.000 0.774 245 E CB 1.589 30.702 29.700 -0.979 0.000 1.296 245 E HN 0.852 nan 8.360 nan 0.000 0.414 246 T N 0.170 114.580 114.554 -0.240 0.000 2.910 246 T HA 0.403 4.754 4.350 0.002 0.000 0.293 246 T C -2.328 172.141 174.700 -0.385 0.000 1.015 246 T CA -1.892 60.027 62.100 -0.302 0.000 1.094 246 T CB 1.133 69.864 68.868 -0.229 0.000 0.968 246 T HN 0.038 nan 8.240 nan 0.000 0.521 247 P HA 0.246 nan 4.420 nan 0.000 0.282 247 P C 0.954 178.012 177.300 -0.403 0.000 1.274 247 P CA -0.268 62.568 63.100 -0.441 0.000 0.770 247 P CB 0.846 32.231 31.700 -0.525 0.000 0.867 248 G N 3.242 111.886 108.800 -0.259 0.000 2.598 248 G HA2 -0.168 3.794 3.960 0.002 0.000 0.215 248 G HA3 -0.168 3.794 3.960 0.002 0.000 0.215 248 G C 1.072 175.920 174.900 -0.087 0.000 1.131 248 G CA 0.280 45.238 45.100 -0.237 0.000 0.785 248 G HN 0.392 nan 8.290 nan 0.000 0.539 249 Q N 0.281 120.046 119.800 -0.058 0.000 2.403 249 Q HA 0.178 4.520 4.340 0.002 0.000 0.203 249 Q C 0.588 176.600 176.000 0.020 0.000 0.932 249 Q CA 0.326 56.155 55.803 0.044 0.000 0.945 249 Q CB 0.411 29.171 28.738 0.037 0.000 1.045 249 Q HN 0.436 nan 8.270 nan 0.000 0.511 250 E N 0.539 120.690 120.200 -0.083 0.000 2.284 250 E HA 0.122 4.473 4.350 0.002 0.000 0.255 250 E C -0.809 175.791 176.600 0.000 0.000 1.052 250 E CA -0.632 55.752 56.400 -0.027 0.000 0.904 250 E CB 0.834 30.473 29.700 -0.102 0.000 1.217 250 E HN 0.042 nan 8.360 nan 0.000 0.438 251 D N 0.013 120.469 120.400 0.094 0.000 2.450 251 D HA -0.086 4.556 4.640 0.002 0.000 0.247 251 D C 0.775 177.088 176.300 0.022 0.000 1.162 251 D CA 0.104 54.160 54.000 0.093 0.000 0.879 251 D CB 0.261 41.127 40.800 0.111 0.000 1.163 251 D HN 0.264 nan 8.370 nan 0.000 0.472 252 F N 3.309 123.170 119.950 -0.149 0.000 2.095 252 F HA -0.171 4.357 4.527 0.002 0.000 0.298 252 F C 1.726 177.451 175.800 -0.125 0.000 1.104 252 F CA 1.580 59.425 58.000 -0.258 0.000 1.232 252 F CB -0.025 38.850 39.000 -0.207 0.000 0.987 252 F HN 0.460 nan 8.300 nan 0.000 0.475 253 D N -0.278 120.111 120.400 -0.018 0.000 2.178 253 D HA -0.150 4.491 4.640 0.002 0.000 0.202 253 D C 2.359 178.552 176.300 -0.178 0.000 0.974 253 D CA 0.863 54.798 54.000 -0.108 0.000 0.841 253 D CB -0.380 40.423 40.800 0.005 0.000 0.953 253 D HN 0.284 nan 8.370 nan 0.000 0.478 254 R N 0.461 120.908 120.500 -0.089 0.000 2.115 254 R HA -0.016 4.325 4.340 0.002 0.000 0.230 254 R C 2.140 178.365 176.300 -0.125 0.000 1.111 254 R CA 0.902 56.958 56.100 -0.074 0.000 0.976 254 R CB 0.172 30.508 30.300 0.061 0.000 0.870 254 R HN 0.021 nan 8.270 nan 0.000 0.445 255 R N -0.759 119.672 120.500 -0.115 0.000 2.090 255 R HA -0.038 4.304 4.340 0.002 0.000 0.228 255 R C 2.153 178.249 176.300 -0.339 0.000 1.110 255 R CA 1.121 57.118 56.100 -0.171 0.000 0.973 255 R CB -0.109 29.971 30.300 -0.365 0.000 0.869 255 R HN 0.053 nan 8.270 nan 0.000 0.440 256 V N 1.078 120.715 119.914 -0.461 0.000 2.295 256 V HA -0.283 3.838 4.120 0.002 0.000 0.246 256 V C 2.151 178.018 176.094 -0.378 0.000 1.049 256 V CA 1.809 63.890 62.300 -0.365 0.000 1.024 256 V CB -0.453 31.191 31.823 -0.299 0.000 0.648 256 V HN 0.364 nan 8.190 nan 0.000 0.447 257 Q N -0.242 119.265 119.800 -0.489 0.000 2.084 257 Q HA -0.170 4.171 4.340 0.002 0.000 0.202 257 Q C 2.422 177.993 176.000 -0.715 0.000 0.978 257 Q CA 1.845 57.314 55.803 -0.556 0.000 0.844 257 Q CB -0.442 28.050 28.738 -0.409 0.000 0.898 257 Q HN 0.676 nan 8.270 nan 0.000 0.426 258 A N 1.403 123.652 122.820 -0.951 0.000 1.877 258 A HA -0.220 4.101 4.320 0.002 0.000 0.216 258 A C 1.835 179.210 177.584 -0.349 0.000 1.186 258 A CA 1.478 52.967 52.037 -0.914 0.000 0.620 258 A CB -0.625 18.081 19.000 -0.490 0.000 0.822 258 A HN 0.327 nan 8.150 nan 0.000 0.443 259 N N -0.109 118.447 118.700 -0.241 0.000 2.069 259 N HA -0.164 4.578 4.740 0.002 0.000 0.191 259 N C 2.112 177.555 175.510 -0.113 0.000 1.031 259 N CA 1.701 54.664 53.050 -0.145 0.000 0.852 259 N CB -0.305 38.110 38.487 -0.120 0.000 1.018 259 N HN 0.489 nan 8.380 nan 0.000 0.423 260 S N 0.541 116.211 115.700 -0.051 0.000 2.382 260 S HA -0.064 4.407 4.470 0.002 0.000 0.228 260 S C 2.004 176.653 174.600 0.082 0.000 1.027 260 S CA 1.293 59.563 58.200 0.116 0.000 0.991 260 S CB -0.132 63.312 63.200 0.406 0.000 0.823 260 S HN 0.416 nan 8.310 nan 0.000 0.469 261 A N 1.678 124.508 122.820 0.017 0.000 1.898 261 A HA 0.436 4.757 4.320 0.002 0.000 0.216 261 A C 1.500 179.109 177.584 0.042 0.000 1.181 261 A CA 1.186 53.270 52.037 0.079 0.000 0.620 261 A CB -1.404 17.686 19.000 0.150 0.000 0.819 261 A HN 0.770 nan 8.150 nan 0.000 0.442 265 Q N 0.498 120.378 119.800 0.133 0.000 2.119 265 Q HA 0.100 4.442 4.340 0.002 0.000 0.201 265 Q C 1.970 178.075 176.000 0.176 0.000 0.972 265 Q CA 1.876 57.753 55.803 0.124 0.000 0.847 265 Q CB -0.506 28.277 28.738 0.075 0.000 0.903 265 Q HN 0.459 nan 8.270 nan 0.000 0.433 266 F N 0.069 120.040 119.950 0.035 0.000 2.102 266 F HA -0.109 4.419 4.527 0.002 0.000 0.298 266 F C 1.710 177.622 175.800 0.185 0.000 1.105 266 F CA 1.437 59.498 58.000 0.103 0.000 1.239 266 F CB -0.287 38.748 39.000 0.058 0.000 0.991 266 F HN 0.111 nan 8.300 nan 0.000 0.474 267 I N 0.378 120.986 120.570 0.064 0.000 2.226 267 I HA -0.282 3.889 4.170 0.002 0.000 0.245 267 I C 2.694 178.822 176.117 0.019 0.000 1.100 267 I CA 1.206 62.507 61.300 0.002 0.000 1.374 267 I CB -1.107 37.006 38.000 0.188 0.000 1.057 267 I HN 0.273 nan 8.210 nan 0.000 0.413 268 A N -0.108 122.760 122.820 0.080 0.000 1.940 268 A HA -0.286 4.036 4.320 0.002 0.000 0.219 268 A C 2.324 179.941 177.584 0.055 0.000 1.176 268 A CA 1.769 53.845 52.037 0.065 0.000 0.631 268 A CB -0.958 18.093 19.000 0.085 0.000 0.814 268 A HN 0.507 nan 8.150 nan 0.000 0.446 269 H N -1.293 117.786 119.070 0.015 0.000 2.384 269 H HA -0.050 4.508 4.556 0.002 0.000 0.300 269 H C 1.705 177.037 175.328 0.008 0.000 1.057 269 H CA 1.854 57.930 56.048 0.047 0.000 1.370 269 H CB 0.087 29.933 29.762 0.140 0.000 1.417 269 H HN 0.477 nan 8.280 nan 0.000 0.527 270 C N 0.333 119.636 119.300 0.004 0.000 2.590 270 C HA 0.485 4.946 4.460 0.002 0.000 0.272 270 C C 1.435 176.356 174.990 -0.115 0.000 1.338 270 C CA 0.408 59.370 59.018 -0.094 0.000 1.746 270 C CB -0.011 27.545 27.740 -0.306 0.000 2.020 270 C HN 0.589 nan 8.230 nan 0.000 0.531 271 A N 1.680 124.443 122.820 -0.094 0.000 3.258 271 A HA 0.501 4.822 4.320 0.002 0.000 0.318 271 A C -2.733 174.825 177.584 -0.042 0.000 0.990 271 A CA -0.748 51.255 52.037 -0.056 0.000 0.885 271 A CB -0.030 18.951 19.000 -0.031 0.000 1.090 271 A HN 0.276 nan 8.150 nan 0.000 0.479 272 P HA 0.270 nan 4.420 nan 0.000 0.269 272 P C 0.296 177.578 177.300 -0.030 0.000 1.215 272 P CA 0.110 63.183 63.100 -0.045 0.000 0.780 272 P CB 0.865 32.524 31.700 -0.068 0.000 0.898 273 I N 0.000 120.557 120.570 -0.022 0.000 2.984 273 I HA 0.000 4.171 4.170 0.002 0.000 0.288 273 I CA 0.000 61.289 61.300 -0.019 0.000 1.566 273 I CB 0.000 37.991 38.000 -0.015 0.000 1.214 273 I HN 0.000 nan 8.210 nan 0.000 0.494