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 1g44_1_B DATA FIRST_RESID 1 DATA SEQUENCE CcTIPSRPIN MKFKNSXETD ANANYNIGDT IEYLcLPGYR KQKMGPIYAK DATA SEQUENCE cTGXGWTXFN QcIKRRcPSP RDIDXGQLDI GGVDFGSSIT YScNSGYHLI DATA SEQUENCE GESKSYcELG XTGSMVWNPE APIcEXVKcQ SPPSISNGRH NGYEDFYTDG DATA SEQUENCE SVVTYScNSG YSLIGNSGVL cSGGEWSDPP TcQIVKcPHP TISNGYLSSG DATA SEQUENCE FXRSYSYNDN VDFXcKXGXX LSXSSSSTcS PGNTWKPELP KcV 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 1 C HA 0.000 nan 4.460 nan 0.000 0.325 1 C C 0.000 174.841 174.990 -0.249 0.000 1.270 1 C CA 0.000 58.947 59.018 -0.119 0.000 1.963 1 C CB 0.000 27.687 27.740 -0.088 0.000 2.134 2 c N 2.008 120.409 118.600 -0.332 0.000 2.422 2 c HA 0.833 5.402 4.570 -0.001 0.000 0.364 2 c C 1.125 174.958 174.090 -0.429 0.000 1.251 2 c CA 0.299 56.342 56.329 -0.477 0.000 2.441 2 c CB 1.194 43.371 42.510 -0.554 0.000 2.393 2 c HN 0.987 nan 8.230 nan 0.000 0.606 3 T N 1.831 116.115 114.554 -0.451 0.000 2.892 3 T HA 0.504 4.854 4.350 -0.001 0.000 0.280 3 T C 0.114 174.778 174.700 -0.060 0.000 1.004 3 T CA -0.508 61.444 62.100 -0.246 0.000 0.950 3 T CB 0.455 69.190 68.868 -0.222 0.000 1.309 3 T HN 0.712 nan 8.240 nan 0.000 0.592 4 I N -0.367 120.219 120.570 0.027 0.000 3.112 4 I HA 0.353 4.523 4.170 -0.001 0.000 0.284 4 I C -2.191 174.066 176.117 0.233 0.000 1.227 4 I CA -1.748 59.613 61.300 0.101 0.000 1.369 4 I CB -0.787 37.249 38.000 0.059 0.000 1.376 4 I HN 0.325 nan 8.210 nan 0.000 0.608 5 P HA 0.075 nan 4.420 nan 0.000 0.271 5 P C -0.548 176.819 177.300 0.113 0.000 1.238 5 P CA -0.395 62.792 63.100 0.146 0.000 0.794 5 P CB 0.170 31.923 31.700 0.088 0.000 0.959 6 S N -0.384 115.327 115.700 0.018 0.000 2.600 6 S HA 0.269 4.739 4.470 -0.001 0.000 0.265 6 S C 0.963 175.548 174.600 -0.024 0.000 1.325 6 S CA -0.336 57.845 58.200 -0.032 0.000 1.002 6 S CB 1.426 64.546 63.200 -0.134 0.000 0.921 6 S HN 0.440 nan 8.310 nan 0.000 0.554 7 R N 0.276 120.756 120.500 -0.034 0.000 2.119 7 R HA 0.235 4.575 4.340 -0.001 0.000 0.202 7 R C -1.611 174.651 176.300 -0.063 0.000 1.114 7 R CA -0.467 55.617 56.100 -0.028 0.000 1.089 7 R CB -1.284 29.016 30.300 0.000 0.000 1.000 7 R HN 0.533 nan 8.270 nan 0.000 0.487 8 P HA -0.119 nan 4.420 nan 0.000 0.262 8 P C -0.814 176.403 177.300 -0.138 0.000 1.151 8 P CA 1.003 64.035 63.100 -0.112 0.000 0.757 8 P CB 0.230 31.843 31.700 -0.146 0.000 0.754 9 I N 2.550 123.067 120.570 -0.089 0.000 2.428 9 I HA 0.145 4.315 4.170 -0.001 0.000 0.289 9 I C 0.582 176.645 176.117 -0.090 0.000 1.019 9 I CA -0.547 60.714 61.300 -0.066 0.000 1.351 9 I CB 0.282 38.271 38.000 -0.019 0.000 1.412 9 I HN 0.372 nan 8.210 nan 0.000 0.513 10 N N 5.758 124.397 118.700 -0.101 0.000 2.610 10 N HA -0.156 4.583 4.740 -0.001 0.000 0.271 10 N C -0.900 174.431 175.510 -0.298 0.000 1.146 10 N CA 0.751 53.707 53.050 -0.157 0.000 0.711 10 N CB -0.393 38.093 38.487 -0.002 0.000 0.883 10 N HN 0.668 nan 8.380 nan 0.000 0.548 11 M N 0.063 119.409 119.600 -0.423 0.000 3.079 11 M HA 0.286 4.766 4.480 -0.001 0.000 0.277 11 M C -0.759 175.216 176.300 -0.541 0.000 1.317 11 M CA -0.799 54.221 55.300 -0.467 0.000 0.793 11 M CB 1.682 34.030 32.600 -0.419 0.000 1.690 11 M HN 0.137 nan 8.290 nan 0.000 0.451 12 K N 0.738 120.862 120.400 -0.460 0.000 2.270 12 K HA 0.484 4.803 4.320 -0.001 0.000 0.276 12 K C -1.626 174.796 176.600 -0.296 0.000 1.023 12 K CA -0.074 56.046 56.287 -0.278 0.000 0.955 12 K CB 0.550 32.918 32.500 -0.220 0.000 0.975 12 K HN 0.292 nan 8.250 nan 0.000 0.471 13 F N 0.875 120.850 119.950 0.041 0.000 2.523 13 F HA 0.339 4.865 4.527 -0.001 0.000 0.329 13 F C 0.066 175.928 175.800 0.104 0.000 1.061 13 F CA -0.974 57.068 58.000 0.070 0.000 0.967 13 F CB 2.010 41.008 39.000 -0.002 0.000 1.218 13 F HN 0.326 nan 8.300 nan 0.000 0.480 14 K N 1.667 122.216 120.400 0.247 0.000 2.292 14 K HA 0.344 4.664 4.320 -0.001 0.000 0.270 14 K C -1.027 175.599 176.600 0.043 0.000 1.062 14 K CA -0.465 55.842 56.287 0.033 0.000 0.916 14 K CB 0.698 33.124 32.500 -0.122 0.000 1.166 14 K HN 0.392 nan 8.250 nan 0.000 0.458 15 N N 2.177 120.888 118.700 0.019 0.000 2.710 15 N HA 0.109 4.848 4.740 -0.001 0.000 0.244 15 N C -1.855 173.641 175.510 -0.024 0.000 1.321 15 N CA -0.192 52.857 53.050 -0.001 0.000 0.758 15 N CB 0.808 39.297 38.487 0.004 0.000 1.284 15 N HN 0.611 nan 8.380 nan 0.000 0.530 19 T N 2.550 117.100 114.554 -0.008 0.000 3.250 19 T HA 0.388 4.738 4.350 -0.001 0.000 0.391 19 T C -0.758 173.947 174.700 0.009 0.000 1.502 19 T CA -0.812 61.287 62.100 -0.002 0.000 1.320 19 T CB 0.214 69.078 68.868 -0.006 0.000 1.102 19 T HN 0.179 nan 8.240 nan 0.000 0.610 20 D N 0.788 121.201 120.400 0.020 0.000 2.384 20 D HA 0.617 5.257 4.640 -0.001 0.000 0.250 20 D C 1.125 177.449 176.300 0.039 0.000 1.029 20 D CA -0.708 53.310 54.000 0.030 0.000 0.990 20 D CB 1.977 42.800 40.800 0.038 0.000 1.175 20 D HN 0.358 nan 8.370 nan 0.000 0.532 21 A N 0.965 123.810 122.820 0.042 0.000 1.843 21 A HA -0.033 4.287 4.320 -0.001 0.000 0.213 21 A C 0.844 178.467 177.584 0.064 0.000 1.202 21 A CA 0.890 52.954 52.037 0.046 0.000 0.607 21 A CB -0.034 18.989 19.000 0.039 0.000 0.847 21 A HN 0.441 nan 8.150 nan 0.000 0.445 22 N N -0.430 118.319 118.700 0.082 0.000 2.511 22 N HA 0.592 5.332 4.740 -0.001 0.000 0.249 22 N C 0.049 175.651 175.510 0.154 0.000 0.971 22 N CA 0.635 53.764 53.050 0.132 0.000 0.938 22 N CB 1.711 40.302 38.487 0.173 0.000 1.131 22 N HN 0.398 nan 8.380 nan 0.000 0.505 23 A N 2.784 125.697 122.820 0.154 0.000 2.039 23 A HA 0.250 4.570 4.320 -0.001 0.000 0.205 23 A C 0.266 177.968 177.584 0.197 0.000 2.297 23 A CA -0.200 51.926 52.037 0.148 0.000 1.472 23 A CB -0.119 18.936 19.000 0.093 0.000 1.030 23 A HN 0.515 nan 8.150 nan 0.000 0.511 24 N N 0.352 119.139 118.700 0.145 0.000 2.365 24 N HA 0.160 4.900 4.740 -0.001 0.000 0.265 24 N C -0.798 174.720 175.510 0.012 0.000 1.288 24 N CA 1.027 54.151 53.050 0.123 0.000 0.869 24 N CB 0.408 39.011 38.487 0.195 0.000 1.071 24 N HN 0.540 nan 8.380 nan 0.000 0.480 25 Y N 1.120 121.412 120.300 -0.014 0.000 2.794 25 Y HA 0.221 4.771 4.550 -0.000 0.000 0.215 25 Y C 0.360 176.226 175.900 -0.057 0.000 2.025 25 Y CA -0.571 57.506 58.100 -0.039 0.000 1.160 25 Y CB 0.536 38.983 38.460 -0.022 0.000 1.306 25 Y HN 0.557 nan 8.280 nan 0.000 0.472 26 N N -0.489 118.311 118.700 0.165 0.000 2.312 26 N HA 0.469 5.209 4.740 -0.001 0.000 0.296 26 N C -1.389 174.150 175.510 0.048 0.000 1.193 26 N CA -0.762 52.325 53.050 0.062 0.000 0.773 26 N CB 2.345 40.863 38.487 0.050 0.000 1.435 26 N HN 0.460 nan 8.380 nan 0.000 0.484 27 I N -0.111 120.473 120.570 0.023 0.000 6.399 27 I HA -0.221 3.949 4.170 -0.001 0.000 0.126 27 I C 0.253 176.384 176.117 0.024 0.000 1.513 27 I CA 1.159 62.470 61.300 0.018 0.000 2.479 27 I CB -1.583 36.423 38.000 0.011 0.000 2.875 27 I HN 1.060 nan 8.210 nan 0.000 0.285 28 G N 2.487 111.305 108.800 0.031 0.000 2.329 28 G HA2 0.126 4.086 3.960 -0.001 0.000 0.234 28 G HA3 0.126 4.086 3.960 -0.001 0.000 0.234 28 G C -0.989 173.940 174.900 0.047 0.000 2.693 28 G CA -0.722 44.398 45.100 0.034 0.000 1.036 28 G HN 0.433 nan 8.290 nan 0.000 0.602 29 D N 1.055 121.489 120.400 0.056 0.000 2.470 29 D HA 0.462 5.102 4.640 -0.001 0.000 0.233 29 D C -0.698 175.655 176.300 0.089 0.000 1.372 29 D CA 0.015 54.064 54.000 0.081 0.000 0.994 29 D CB 1.824 42.694 40.800 0.115 0.000 1.377 29 D HN 0.122 nan 8.370 nan 0.000 0.586 30 T N 2.836 117.421 114.554 0.052 0.000 2.930 30 T HA 0.489 4.839 4.350 -0.001 0.000 0.313 30 T C 0.300 174.975 174.700 -0.042 0.000 1.019 30 T CA -0.422 61.699 62.100 0.034 0.000 1.004 30 T CB 0.744 69.632 68.868 0.033 0.000 0.987 30 T HN 0.186 nan 8.240 nan 0.000 0.456 31 I N 2.147 122.659 120.570 -0.098 0.000 2.404 31 I HA 0.445 4.614 4.170 -0.001 0.000 0.293 31 I C 0.304 176.181 176.117 -0.399 0.000 0.992 31 I CA -0.882 60.264 61.300 -0.256 0.000 1.149 31 I CB 1.695 39.482 38.000 -0.356 0.000 1.315 31 I HN 0.429 nan 8.210 nan 0.000 0.446 32 E N 4.756 124.684 120.200 -0.453 0.000 2.242 32 E HA 0.461 4.811 4.350 -0.001 0.000 0.275 32 E C -1.553 174.813 176.600 -0.391 0.000 1.002 32 E CA -0.679 55.354 56.400 -0.612 0.000 0.841 32 E CB 1.659 30.855 29.700 -0.839 0.000 1.109 32 E HN 0.379 nan 8.360 nan 0.000 0.394 33 Y N 0.913 121.207 120.300 -0.010 0.000 2.446 33 Y HA 0.450 5.000 4.550 -0.000 0.000 0.338 33 Y C -0.159 175.778 175.900 0.061 0.000 1.055 33 Y CA -0.814 57.306 58.100 0.033 0.000 1.101 33 Y CB 1.229 39.717 38.460 0.047 0.000 1.221 33 Y HN 0.261 nan 8.280 nan 0.000 0.460 34 L N 2.506 123.864 121.223 0.225 0.000 2.376 34 L HA 0.487 4.827 4.340 -0.001 0.000 0.275 34 L C -0.861 176.092 176.870 0.137 0.000 0.987 34 L CA -0.458 54.474 54.840 0.153 0.000 0.828 34 L CB 1.355 43.476 42.059 0.103 0.000 1.249 34 L HN 0.724 nan 8.230 nan 0.000 0.409 35 c N 2.879 121.539 118.600 0.100 0.000 2.480 35 c HA 0.406 4.976 4.570 -0.001 0.000 0.358 35 c C 0.634 174.774 174.090 0.083 0.000 1.309 35 c CA -0.753 55.608 56.329 0.052 0.000 2.465 35 c CB 0.794 43.343 42.510 0.065 0.000 2.379 35 c HN 0.484 nan 8.230 nan 0.000 0.642 36 L N 2.107 123.358 121.223 0.046 0.000 2.475 36 L HA 0.208 4.548 4.340 -0.001 0.000 0.253 36 L C -0.814 176.179 176.870 0.206 0.000 1.198 36 L CA -0.871 54.036 54.840 0.113 0.000 0.814 36 L CB -0.711 41.385 42.059 0.063 0.000 1.134 36 L HN 0.462 nan 8.230 nan 0.000 0.478 37 P HA -0.204 nan 4.420 nan 0.000 0.216 37 P C 0.387 177.753 177.300 0.111 0.000 1.062 37 P CA 1.707 64.877 63.100 0.116 0.000 0.995 37 P CB 0.069 31.824 31.700 0.091 0.000 0.762 38 G N -2.140 106.720 108.800 0.101 0.000 3.818 38 G HA2 0.459 4.419 3.960 -0.001 0.000 0.338 38 G HA3 0.459 4.419 3.960 -0.001 0.000 0.338 38 G C -1.373 173.492 174.900 -0.058 0.000 1.318 38 G CA 0.084 45.191 45.100 0.011 0.000 1.242 38 G HN 0.094 nan 8.290 nan 0.000 0.493 39 Y N 0.930 121.225 120.300 -0.010 0.000 2.504 39 Y HA 0.577 5.126 4.550 -0.000 0.000 0.344 39 Y C 0.187 176.063 175.900 -0.040 0.000 1.023 39 Y CA -1.091 56.994 58.100 -0.025 0.000 1.020 39 Y CB 2.061 40.512 38.460 -0.015 0.000 1.282 39 Y HN 0.280 nan 8.280 nan 0.000 0.454 40 R N 1.846 122.404 120.500 0.097 0.000 2.856 40 R HA 0.556 4.895 4.340 -0.001 0.000 0.258 40 R C -1.014 175.265 176.300 -0.036 0.000 1.066 40 R CA -1.186 54.906 56.100 -0.014 0.000 1.045 40 R CB 1.331 31.572 30.300 -0.098 0.000 1.178 40 R HN 0.608 nan 8.270 nan 0.000 0.499 41 K N 1.453 121.777 120.400 -0.126 0.000 2.130 41 K HA 0.228 4.547 4.320 -0.001 0.000 0.268 41 K C 0.414 176.901 176.600 -0.188 0.000 0.983 41 K CA -0.758 55.442 56.287 -0.145 0.000 0.893 41 K CB 1.393 33.803 32.500 -0.149 0.000 1.066 41 K HN 0.281 nan 8.250 nan 0.000 0.450 42 Q N 1.859 121.566 119.800 -0.154 0.000 2.306 42 Q HA 0.155 4.495 4.340 -0.001 0.000 0.175 42 Q C 0.252 176.162 176.000 -0.149 0.000 1.107 42 Q CA 0.240 55.956 55.803 -0.146 0.000 1.170 42 Q CB 0.554 29.225 28.738 -0.112 0.000 1.376 42 Q HN 0.417 nan 8.270 nan 0.000 0.618 43 K N -0.056 120.273 120.400 -0.118 0.000 2.525 43 K HA 0.191 4.510 4.320 -0.001 0.000 0.262 43 K C -0.077 176.478 176.600 -0.075 0.000 1.049 43 K CA -0.469 55.764 56.287 -0.090 0.000 0.961 43 K CB 0.018 32.471 32.500 -0.078 0.000 1.258 43 K HN 0.374 nan 8.250 nan 0.000 0.501 44 M N 0.207 119.772 119.600 -0.059 0.000 3.874 44 M HA -0.220 4.260 4.480 -0.001 0.000 0.158 44 M C -0.112 176.202 176.300 0.023 0.000 1.507 44 M CA 1.429 56.703 55.300 -0.043 0.000 1.044 44 M CB -1.550 30.970 32.600 -0.134 0.000 1.334 44 M HN 0.802 nan 8.290 nan 0.000 0.347 45 G N 2.632 111.459 108.800 0.044 0.000 2.486 45 G HA2 0.273 4.233 3.960 -0.001 0.000 0.220 45 G HA3 0.273 4.233 3.960 -0.001 0.000 0.220 45 G C -2.064 172.841 174.900 0.009 0.000 1.313 45 G CA -0.530 44.611 45.100 0.067 0.000 1.187 45 G HN 0.391 nan 8.290 nan 0.000 0.599 46 P HA 0.096 nan 4.420 nan 0.000 0.215 46 P C 1.370 178.623 177.300 -0.080 0.000 1.157 46 P CA 0.974 64.064 63.100 -0.016 0.000 0.856 46 P CB 0.187 31.887 31.700 0.000 0.000 0.786 47 I N -5.106 115.426 120.570 -0.064 0.000 3.501 47 I HA 0.397 4.567 4.170 -0.001 0.000 0.297 47 I C 0.630 176.684 176.117 -0.106 0.000 1.199 47 I CA -1.452 59.777 61.300 -0.118 0.000 0.987 47 I CB 0.112 38.115 38.000 0.005 0.000 1.365 47 I HN -0.266 nan 8.210 nan 0.000 0.574 48 Y N 0.879 121.231 120.300 0.088 0.000 2.230 48 Y HA 0.492 5.042 4.550 -0.000 0.000 0.354 48 Y C 0.951 176.904 175.900 0.088 0.000 1.343 48 Y CA -0.235 57.927 58.100 0.104 0.000 1.693 48 Y CB 0.184 38.661 38.460 0.027 0.000 1.553 48 Y HN 0.653 nan 8.280 nan 0.000 0.599 49 A N 1.394 124.331 122.820 0.195 0.000 2.492 49 A HA 0.303 4.623 4.320 -0.001 0.000 0.254 49 A C -0.162 177.511 177.584 0.149 0.000 1.091 49 A CA -0.265 51.826 52.037 0.091 0.000 0.768 49 A CB -0.383 18.457 19.000 -0.267 0.000 1.028 49 A HN 0.643 nan 8.150 nan 0.000 0.498 50 K N 1.095 121.638 120.400 0.239 0.000 2.375 50 K HA 0.510 4.830 4.320 -0.001 0.000 0.249 50 K C -1.439 175.325 176.600 0.274 0.000 0.942 50 K CA -0.504 55.914 56.287 0.219 0.000 0.806 50 K CB 2.177 34.756 32.500 0.132 0.000 1.227 50 K HN 0.702 nan 8.250 nan 0.000 0.430 51 c N 2.313 121.003 118.600 0.149 0.000 2.345 51 c HA 0.672 5.241 4.570 -0.001 0.000 0.323 51 c C -0.434 173.614 174.090 -0.070 0.000 1.276 51 c CA 0.084 56.397 56.329 -0.026 0.000 1.543 51 c CB -0.016 42.429 42.510 -0.108 0.000 2.211 51 c HN 0.811 nan 8.230 nan 0.000 0.493 52 T N 3.791 118.272 114.554 -0.121 0.000 2.887 52 T HA 0.702 5.052 4.350 -0.001 0.000 0.292 52 T C 0.365 174.970 174.700 -0.158 0.000 1.087 52 T CA -0.342 61.695 62.100 -0.105 0.000 1.009 52 T CB 1.531 70.358 68.868 -0.068 0.000 1.203 52 T HN 0.946 nan 8.240 nan 0.000 0.518 56 W N 1.210 122.410 121.300 -0.167 0.000 2.266 56 W HA 0.524 5.184 4.660 -0.001 0.000 0.317 56 W C 0.671 177.024 176.519 -0.278 0.000 1.310 56 W CA 0.169 57.416 57.345 -0.164 0.000 1.207 56 W CB 1.448 30.841 29.460 -0.112 0.000 1.199 56 W HN 0.509 nan 8.180 nan 0.000 0.544 60 N N 1.080 119.853 118.700 0.122 0.000 2.521 60 N HA 0.432 5.172 4.740 -0.001 0.000 0.269 60 N C -2.150 173.247 175.510 -0.188 0.000 1.079 60 N CA -0.721 52.238 53.050 -0.152 0.000 0.980 60 N CB 3.004 41.276 38.487 -0.358 0.000 1.667 60 N HN 0.705 nan 8.380 nan 0.000 0.498 61 Q N 0.986 120.634 119.800 -0.253 0.000 2.503 61 Q HA 0.332 4.672 4.340 -0.001 0.000 0.268 61 Q C -2.051 173.821 176.000 -0.213 0.000 0.982 61 Q CA -0.688 54.988 55.803 -0.212 0.000 0.907 61 Q CB 2.579 31.237 28.738 -0.135 0.000 1.467 61 Q HN 0.820 nan 8.270 nan 0.000 0.394 62 c N 4.520 123.009 118.600 -0.185 0.000 2.482 62 c HA 0.935 5.505 4.570 -0.001 0.000 0.317 62 c C -0.611 173.494 174.090 0.026 0.000 1.197 62 c CA -0.219 56.043 56.329 -0.111 0.000 1.432 62 c CB -0.312 42.085 42.510 -0.189 0.000 2.062 62 c HN 0.815 nan 8.230 nan 0.000 0.471 63 I N 1.808 122.438 120.570 0.100 0.000 3.617 63 I HA 0.687 4.856 4.170 -0.001 0.000 0.302 63 I C -1.428 174.704 176.117 0.027 0.000 1.193 63 I CA -0.941 60.429 61.300 0.117 0.000 1.095 63 I CB 1.575 39.577 38.000 0.005 0.000 1.333 63 I HN 0.527 nan 8.210 nan 0.000 0.454 64 K N 1.024 121.368 120.400 -0.093 0.000 2.613 64 K HA 0.660 4.980 4.320 -0.001 0.000 0.248 64 K C -1.453 175.073 176.600 -0.123 0.000 0.959 64 K CA -0.536 55.655 56.287 -0.160 0.000 0.855 64 K CB 1.474 33.800 32.500 -0.290 0.000 1.143 64 K HN 0.693 nan 8.250 nan 0.000 0.437 65 R N 2.690 123.119 120.500 -0.118 0.000 2.633 65 R HA 0.302 4.642 4.340 -0.001 0.000 0.256 65 R C -1.388 174.846 176.300 -0.110 0.000 1.131 65 R CA -0.797 55.241 56.100 -0.104 0.000 0.994 65 R CB 1.491 31.732 30.300 -0.100 0.000 1.261 65 R HN 0.506 nan 8.270 nan 0.000 0.446 66 R N 0.709 121.161 120.500 -0.079 0.000 2.782 66 R HA 0.521 4.861 4.340 -0.001 0.000 0.258 66 R C -0.630 175.628 176.300 -0.070 0.000 1.055 66 R CA -0.416 55.645 56.100 -0.064 0.000 1.065 66 R CB 1.127 31.408 30.300 -0.033 0.000 1.172 66 R HN 0.440 nan 8.270 nan 0.000 0.510 67 c N 2.737 121.286 118.600 -0.084 0.000 2.463 67 c HA 0.538 5.107 4.570 -0.001 0.000 0.380 67 c C -1.764 172.314 174.090 -0.019 0.000 1.264 67 c CA -1.547 54.675 56.329 -0.179 0.000 2.161 67 c CB 0.032 42.242 42.510 -0.500 0.000 2.515 67 c HN 0.609 nan 8.230 nan 0.000 0.565 68 P HA 0.176 nan 4.420 nan 0.000 0.277 68 P C -0.612 176.872 177.300 0.306 0.000 1.276 68 P CA -0.091 63.115 63.100 0.178 0.000 0.788 68 P CB 0.165 31.974 31.700 0.181 0.000 1.114 69 S N -0.403 115.427 115.700 0.217 0.000 2.560 69 S HA 0.211 4.681 4.470 -0.001 0.000 0.284 69 S C -2.082 172.640 174.600 0.203 0.000 1.327 69 S CA -0.843 57.469 58.200 0.186 0.000 1.055 69 S CB -1.158 62.100 63.200 0.097 0.000 0.868 69 S HN 0.300 nan 8.310 nan 0.000 0.506 70 P HA 0.133 nan 4.420 nan 0.000 0.271 70 P C 0.026 177.232 177.300 -0.156 0.000 1.220 70 P CA -0.385 62.635 63.100 -0.133 0.000 0.768 70 P CB 0.336 31.937 31.700 -0.165 0.000 0.848 71 R N 2.252 122.602 120.500 -0.249 0.000 2.638 71 R HA 0.066 4.405 4.340 -0.001 0.000 0.268 71 R C -0.467 175.786 176.300 -0.077 0.000 1.006 71 R CA 0.580 56.601 56.100 -0.132 0.000 1.088 71 R CB -0.096 30.119 30.300 -0.141 0.000 0.950 71 R HN 0.461 nan 8.270 nan 0.000 0.419 72 D N 2.145 122.519 120.400 -0.042 0.000 3.010 72 D HA 0.147 4.787 4.640 -0.001 0.000 0.347 72 D C -0.065 176.225 176.300 -0.016 0.000 1.340 72 D CA -0.581 53.402 54.000 -0.028 0.000 0.858 72 D CB 0.356 41.141 40.800 -0.025 0.000 1.111 72 D HN 0.375 nan 8.370 nan 0.000 0.482 73 I N 1.041 121.602 120.570 -0.015 0.000 2.892 73 I HA -0.077 4.093 4.170 -0.001 0.000 0.287 73 I C 0.803 176.899 176.117 -0.035 0.000 1.205 73 I CA 0.363 61.647 61.300 -0.027 0.000 1.409 73 I CB 0.559 38.531 38.000 -0.046 0.000 1.367 73 I HN 0.043 nan 8.210 nan 0.000 0.597 77 Q N 1.132 120.883 119.800 -0.082 0.000 2.323 77 Q HA 0.554 4.894 4.340 -0.001 0.000 0.271 77 Q C -0.174 175.613 176.000 -0.356 0.000 1.048 77 Q CA -1.093 54.590 55.803 -0.200 0.000 0.792 77 Q CB 2.693 31.363 28.738 -0.114 0.000 1.280 77 Q HN 0.606 nan 8.270 nan 0.000 0.441 78 L N 0.031 120.970 121.223 -0.473 0.000 2.309 78 L HA 0.603 4.943 4.340 -0.001 0.000 0.282 78 L C -0.501 176.222 176.870 -0.246 0.000 1.036 78 L CA -0.364 54.193 54.840 -0.470 0.000 0.806 78 L CB 1.000 42.694 42.059 -0.609 0.000 1.220 78 L HN 0.619 nan 8.230 nan 0.000 0.429 79 D N 4.086 124.379 120.400 -0.178 0.000 2.736 79 D HA 0.468 5.108 4.640 -0.001 0.000 0.293 79 D C 0.286 176.535 176.300 -0.084 0.000 1.241 79 D CA 0.045 53.979 54.000 -0.110 0.000 0.965 79 D CB 1.212 41.962 40.800 -0.084 0.000 0.992 79 D HN 0.374 nan 8.370 nan 0.000 0.510 80 I N -1.504 119.018 120.570 -0.081 0.000 4.425 80 I HA 0.582 4.752 4.170 -0.001 0.000 0.215 80 I C 1.295 177.390 176.117 -0.037 0.000 0.887 80 I CA -0.813 60.458 61.300 -0.049 0.000 1.645 80 I CB 0.333 38.311 38.000 -0.036 0.000 1.175 80 I HN 0.210 nan 8.210 nan 0.000 0.375 81 G N -0.521 108.271 108.800 -0.013 0.000 3.535 81 G HA2 0.530 4.490 3.960 -0.001 0.000 0.169 81 G HA3 0.530 4.490 3.960 -0.001 0.000 0.169 81 G C -0.632 174.287 174.900 0.032 0.000 1.241 81 G CA 0.344 45.443 45.100 -0.001 0.000 1.334 81 G HN 0.811 nan 8.290 nan 0.000 0.717 82 G N -0.635 108.194 108.800 0.048 0.000 2.416 82 G HA2 0.650 4.610 3.960 -0.001 0.000 0.329 82 G HA3 0.650 4.610 3.960 -0.001 0.000 0.329 82 G C -1.618 173.333 174.900 0.085 0.000 1.173 82 G CA -0.303 44.844 45.100 0.080 0.000 0.929 82 G HN 1.016 nan 8.290 nan 0.000 0.475 83 V N 0.818 120.801 119.914 0.115 0.000 3.160 83 V HA 0.433 4.553 4.120 -0.001 0.000 0.310 83 V C -0.237 175.891 176.094 0.057 0.000 1.181 83 V CA -0.663 61.687 62.300 0.084 0.000 1.047 83 V CB 2.328 34.209 31.823 0.098 0.000 1.068 83 V HN 0.805 nan 8.190 nan 0.000 0.441 84 D N 1.370 121.802 120.400 0.053 0.000 2.188 84 D HA 0.047 4.687 4.640 -0.001 0.000 0.239 84 D C 0.517 176.872 176.300 0.091 0.000 1.059 84 D CA 1.854 55.888 54.000 0.056 0.000 0.931 84 D CB 0.339 41.179 40.800 0.067 0.000 1.011 84 D HN 0.518 nan 8.370 nan 0.000 0.424 85 F N -0.593 119.303 119.950 -0.091 0.000 3.083 85 F HA 0.362 4.888 4.527 -0.001 0.000 0.355 85 F C -0.372 175.397 175.800 -0.053 0.000 1.194 85 F CA -0.170 57.752 58.000 -0.130 0.000 1.027 85 F CB 1.034 39.958 39.000 -0.126 0.000 1.386 85 F HN -0.016 nan 8.300 nan 0.000 0.513 86 G N 1.768 110.577 108.800 0.016 0.000 3.302 86 G HA2 0.507 4.467 3.960 -0.001 0.000 0.338 86 G HA3 0.507 4.467 3.960 -0.001 0.000 0.338 86 G C -1.244 173.656 174.900 0.001 0.000 1.405 86 G CA -0.013 45.067 45.100 -0.033 0.000 1.090 86 G HN 0.713 nan 8.290 nan 0.000 0.482 87 S N -0.244 115.453 115.700 -0.005 0.000 2.606 87 S HA 0.592 5.062 4.470 -0.001 0.000 0.290 87 S C -0.713 173.883 174.600 -0.005 0.000 1.103 87 S CA -0.556 57.652 58.200 0.013 0.000 0.870 87 S CB 1.055 64.274 63.200 0.032 0.000 1.077 87 S HN 1.249 nan 8.310 nan 0.000 0.448 88 S N 2.885 118.531 115.700 -0.089 0.000 2.433 88 S HA 0.698 5.167 4.470 -0.001 0.000 0.310 88 S C 0.239 174.736 174.600 -0.172 0.000 1.097 88 S CA -0.924 57.092 58.200 -0.306 0.000 1.103 88 S CB 0.556 63.412 63.200 -0.574 0.000 0.992 88 S HN 1.174 nan 8.310 nan 0.000 0.469 89 I N 0.967 121.472 120.570 -0.108 0.000 2.331 89 I HA 0.440 4.610 4.170 -0.001 0.000 0.292 89 I C -0.319 175.741 176.117 -0.095 0.000 0.998 89 I CA -0.491 60.747 61.300 -0.103 0.000 1.267 89 I CB 0.129 38.042 38.000 -0.144 0.000 1.386 89 I HN 0.456 nan 8.210 nan 0.000 0.476 90 T N 6.051 120.537 114.554 -0.114 0.000 2.845 90 T HA 0.442 4.792 4.350 -0.001 0.000 0.288 90 T C -0.558 174.090 174.700 -0.087 0.000 0.980 90 T CA -0.020 62.052 62.100 -0.047 0.000 1.071 90 T CB 0.653 69.492 68.868 -0.049 0.000 0.941 90 T HN 0.353 nan 8.240 nan 0.000 0.487 91 Y N 2.086 122.331 120.300 -0.091 0.000 2.320 91 Y HA 0.408 4.958 4.550 -0.001 0.000 0.334 91 Y C 0.958 176.808 175.900 -0.084 0.000 1.055 91 Y CA -0.587 57.454 58.100 -0.097 0.000 1.143 91 Y CB 1.181 39.576 38.460 -0.107 0.000 1.193 91 Y HN 0.668 nan 8.280 nan 0.000 0.477 92 S N 2.823 118.519 115.700 -0.007 0.000 2.437 92 S HA 0.759 5.229 4.470 -0.001 0.000 0.305 92 S C -0.719 173.860 174.600 -0.035 0.000 1.109 92 S CA -0.666 57.520 58.200 -0.023 0.000 1.099 92 S CB 0.477 63.647 63.200 -0.049 0.000 1.004 92 S HN 0.615 nan 8.310 nan 0.000 0.475 93 c N 2.866 121.438 118.600 -0.046 0.000 2.719 93 c HA 0.641 5.210 4.570 -0.001 0.000 0.327 93 c C 0.062 174.112 174.090 -0.066 0.000 1.238 93 c CA -0.951 55.311 56.329 -0.111 0.000 1.727 93 c CB 1.237 43.678 42.510 -0.115 0.000 2.256 93 c HN 0.986 nan 8.230 nan 0.000 0.489 94 N N 0.479 119.130 118.700 -0.081 0.000 2.473 94 N HA 0.371 5.111 4.740 -0.001 0.000 0.291 94 N C -0.278 175.291 175.510 0.099 0.000 1.083 94 N CA -0.130 52.946 53.050 0.043 0.000 0.951 94 N CB 0.775 39.339 38.487 0.129 0.000 1.164 94 N HN 0.790 nan 8.380 nan 0.000 0.480 95 S N 0.212 115.958 115.700 0.077 0.000 3.106 95 S HA 0.281 4.750 4.470 -0.001 0.000 0.363 95 S C 1.005 175.638 174.600 0.056 0.000 1.191 95 S CA 0.322 58.551 58.200 0.048 0.000 1.191 95 S CB -0.677 62.548 63.200 0.041 0.000 0.884 95 S HN 0.864 nan 8.310 nan 0.000 0.526 96 G N 2.671 111.464 108.800 -0.012 0.000 1.927 96 G HA2 0.041 4.001 3.960 -0.001 0.000 0.076 96 G HA3 0.041 4.001 3.960 -0.001 0.000 0.076 96 G C -0.664 174.123 174.900 -0.188 0.000 0.850 96 G CA -0.597 44.450 45.100 -0.088 0.000 1.089 96 G HN 0.600 nan 8.290 nan 0.000 0.317 97 Y N 3.582 123.758 120.300 -0.207 0.000 2.903 97 Y HA 0.319 4.869 4.550 -0.000 0.000 0.338 97 Y C 1.136 176.885 175.900 -0.251 0.000 1.265 97 Y CA 0.631 58.622 58.100 -0.181 0.000 1.532 97 Y CB 0.123 38.488 38.460 -0.159 0.000 1.293 97 Y HN 0.276 nan 8.280 nan 0.000 0.609 98 H N 3.161 122.287 119.070 0.093 0.000 2.492 98 H HA 0.341 4.897 4.556 -0.001 0.000 0.345 98 H C -0.543 174.791 175.328 0.010 0.000 1.136 98 H CA -0.943 55.126 56.048 0.036 0.000 1.202 98 H CB 1.581 31.348 29.762 0.009 0.000 1.524 98 H HN 0.499 nan 8.280 nan 0.000 0.506 99 L N 3.907 125.193 121.223 0.105 0.000 2.410 99 L HA 0.129 4.468 4.340 -0.001 0.000 0.273 99 L C 0.308 177.184 176.870 0.010 0.000 1.144 99 L CA -0.070 54.778 54.840 0.013 0.000 0.863 99 L CB 0.255 42.300 42.059 -0.022 0.000 1.140 99 L HN 0.392 nan 8.230 nan 0.000 0.463 100 I N 3.861 124.415 120.570 -0.026 0.000 2.310 100 I HA 0.633 4.802 4.170 -0.001 0.000 0.287 100 I C 0.663 176.750 176.117 -0.050 0.000 1.073 100 I CA -0.047 61.237 61.300 -0.027 0.000 1.216 100 I CB 0.501 38.487 38.000 -0.024 0.000 1.415 100 I HN 0.738 nan 8.210 nan 0.000 0.480 101 G N 4.040 112.817 108.800 -0.038 0.000 2.369 101 G HA2 -0.025 3.934 3.960 -0.001 0.000 0.307 101 G HA3 -0.025 3.934 3.960 -0.001 0.000 0.307 101 G C -1.332 173.556 174.900 -0.021 0.000 1.327 101 G CA -0.909 44.169 45.100 -0.036 0.000 0.963 101 G HN 0.430 nan 8.290 nan 0.000 0.590 102 E N -0.051 120.147 120.200 -0.003 0.000 2.415 102 E HA 0.320 4.670 4.350 -0.001 0.000 0.262 102 E C -0.088 176.519 176.600 0.011 0.000 1.038 102 E CA 0.337 56.748 56.400 0.019 0.000 0.921 102 E CB 1.119 30.849 29.700 0.049 0.000 0.950 102 E HN 0.505 nan 8.360 nan 0.000 0.438 103 S N 4.486 120.199 115.700 0.022 0.000 2.695 103 S HA 0.325 4.795 4.470 -0.001 0.000 0.275 103 S C -0.896 173.720 174.600 0.027 0.000 1.203 103 S CA -0.383 57.828 58.200 0.018 0.000 1.061 103 S CB -0.359 62.854 63.200 0.023 0.000 1.152 103 S HN 0.437 nan 8.310 nan 0.000 0.495 104 K N 1.949 122.363 120.400 0.023 0.000 2.890 104 K HA 0.057 4.376 4.320 -0.001 0.000 0.327 104 K C -1.666 174.926 176.600 -0.014 0.000 1.257 104 K CA -0.221 56.050 56.287 -0.026 0.000 1.036 104 K CB 0.704 33.148 32.500 -0.094 0.000 1.344 104 K HN 0.415 nan 8.250 nan 0.000 0.425 105 S N 2.210 117.905 115.700 -0.008 0.000 2.482 105 S HA 0.691 5.161 4.470 -0.001 0.000 0.303 105 S C -1.389 173.262 174.600 0.084 0.000 1.091 105 S CA -0.550 57.712 58.200 0.102 0.000 1.057 105 S CB 0.606 63.921 63.200 0.192 0.000 1.031 105 S HN 0.356 nan 8.310 nan 0.000 0.485 106 Y N -0.099 120.349 120.300 0.247 0.000 2.570 106 Y HA 0.502 5.051 4.550 -0.001 0.000 0.345 106 Y C 0.303 176.370 175.900 0.279 0.000 1.014 106 Y CA -1.090 57.136 58.100 0.211 0.000 1.063 106 Y CB 0.938 39.419 38.460 0.035 0.000 1.272 106 Y HN 0.668 nan 8.280 nan 0.000 0.477 107 c N 2.988 121.682 118.600 0.156 0.000 2.514 107 c HA 0.262 4.832 4.570 -0.001 0.000 0.392 107 c C 0.298 174.343 174.090 -0.074 0.000 1.294 107 c CA -0.453 55.743 56.329 -0.220 0.000 1.957 107 c CB -0.721 41.338 42.510 -0.752 0.000 2.541 107 c HN 0.696 nan 8.230 nan 0.000 0.569 108 E N 3.734 123.947 120.200 0.021 0.000 2.585 108 E HA 0.045 4.395 4.350 -0.001 0.000 0.252 108 E C -0.400 176.261 176.600 0.101 0.000 0.981 108 E CA 0.307 56.731 56.400 0.041 0.000 0.943 108 E CB 0.394 30.130 29.700 0.060 0.000 0.923 108 E HN 0.622 nan 8.360 nan 0.000 0.486 109 L N 1.322 122.545 121.223 0.001 0.000 2.290 109 L HA 0.652 4.992 4.340 -0.001 0.000 0.284 109 L C 0.532 177.489 176.870 0.146 0.000 1.078 109 L CA -0.327 54.569 54.840 0.093 0.000 0.815 109 L CB 1.456 43.426 42.059 -0.148 0.000 1.162 109 L HN 0.339 nan 8.230 nan 0.000 0.435 113 G N 2.021 110.399 108.800 -0.704 0.000 2.935 113 G HA2 0.078 4.037 3.960 -0.001 0.000 0.222 113 G HA3 0.078 4.037 3.960 -0.001 0.000 0.222 113 G C 0.354 174.802 174.900 -0.754 0.000 1.258 113 G CA 1.581 46.322 45.100 -0.598 0.000 0.772 113 G HN 1.054 nan 8.290 nan 0.000 0.765 114 S N -3.008 112.295 115.700 -0.661 0.000 2.744 114 S HA 0.472 4.942 4.470 -0.001 0.000 0.284 114 S C -0.809 173.690 174.600 -0.169 0.000 0.979 114 S CA -0.513 57.495 58.200 -0.319 0.000 0.870 114 S CB 1.176 64.296 63.200 -0.134 0.000 1.094 114 S HN 0.560 nan 8.310 nan 0.000 0.458 115 M N 1.272 120.834 119.600 -0.064 0.000 3.572 115 M HA 0.588 5.068 4.480 -0.001 0.000 0.339 115 M C -1.231 175.026 176.300 -0.072 0.000 1.556 115 M CA -0.554 54.716 55.300 -0.051 0.000 0.778 115 M CB 1.286 33.878 32.600 -0.014 0.000 2.186 115 M HN 0.533 nan 8.290 nan 0.000 0.437 116 V N 0.377 120.280 119.914 -0.019 0.000 2.834 116 V HA 0.156 4.276 4.120 -0.001 0.000 0.301 116 V C -0.526 175.600 176.094 0.054 0.000 1.066 116 V CA -0.495 61.822 62.300 0.030 0.000 1.052 116 V CB 0.573 32.451 31.823 0.091 0.000 1.021 116 V HN 0.768 nan 8.190 nan 0.000 0.480 117 W N 1.701 123.043 121.300 0.069 0.000 2.034 117 W HA 0.212 4.872 4.660 -0.000 0.000 0.357 117 W C 1.470 178.026 176.519 0.061 0.000 1.326 117 W CA 0.134 57.524 57.345 0.076 0.000 1.318 117 W CB -0.016 29.488 29.460 0.074 0.000 1.193 117 W HN 0.599 nan 8.180 nan 0.000 0.620 118 N N 1.186 120.096 118.700 0.350 0.000 2.227 118 N HA 0.068 4.808 4.740 -0.001 0.000 0.203 118 N C -2.002 173.603 175.510 0.158 0.000 1.037 118 N CA 0.137 53.310 53.050 0.204 0.000 1.005 118 N CB -1.606 36.984 38.487 0.172 0.000 1.214 118 N HN 0.026 nan 8.380 nan 0.000 0.527 119 P HA 0.143 nan 4.420 nan 0.000 0.271 119 P C -0.114 177.171 177.300 -0.025 0.000 1.233 119 P CA 0.653 63.766 63.100 0.022 0.000 0.764 119 P CB 1.109 32.795 31.700 -0.024 0.000 0.825 120 E N 2.134 122.317 120.200 -0.028 0.000 2.641 120 E HA 0.072 4.422 4.350 -0.001 0.000 0.201 120 E C 1.374 177.940 176.600 -0.057 0.000 0.921 120 E CA 0.240 56.608 56.400 -0.053 0.000 1.551 120 E CB 0.351 30.063 29.700 0.019 0.000 1.640 120 E HN 0.323 nan 8.360 nan 0.000 0.906 121 A N 2.149 124.947 122.820 -0.037 0.000 1.929 121 A HA 0.098 4.418 4.320 -0.001 0.000 0.216 121 A C -1.249 176.303 177.584 -0.053 0.000 1.176 121 A CA 0.651 52.668 52.037 -0.033 0.000 0.628 121 A CB -1.216 17.773 19.000 -0.018 0.000 0.816 121 A HN 0.185 nan 8.150 nan 0.000 0.444 122 P HA 0.543 nan 4.420 nan 0.000 0.285 122 P C -0.925 176.295 177.300 -0.132 0.000 1.259 122 P CA -0.213 62.835 63.100 -0.086 0.000 0.794 122 P CB 1.243 32.894 31.700 -0.082 0.000 0.940 123 I N 1.285 121.792 120.570 -0.104 0.000 2.982 123 I HA 0.368 4.538 4.170 -0.001 0.000 0.312 123 I C 0.117 176.177 176.117 -0.095 0.000 1.041 123 I CA -1.056 60.173 61.300 -0.119 0.000 1.053 123 I CB 0.899 38.851 38.000 -0.080 0.000 1.248 123 I HN 0.307 nan 8.210 nan 0.000 0.471 124 c N 2.528 121.065 118.600 -0.105 0.000 2.256 124 c HA 0.659 5.228 4.570 -0.001 0.000 0.333 124 c C -0.022 174.100 174.090 0.053 0.000 1.183 124 c CA 0.362 56.657 56.329 -0.057 0.000 1.692 124 c CB -1.805 40.629 42.510 -0.128 0.000 2.274 124 c HN 0.881 nan 8.230 nan 0.000 0.509 128 K N 2.295 122.483 120.400 -0.354 0.000 2.575 128 K HA 0.902 5.221 4.320 -0.001 0.000 0.279 128 K C -1.353 174.984 176.600 -0.439 0.000 0.969 128 K CA -0.581 55.355 56.287 -0.585 0.000 0.868 128 K CB 1.872 33.697 32.500 -1.125 0.000 1.457 128 K HN 0.226 nan 8.250 nan 0.000 0.426 129 c N 1.194 119.569 118.600 -0.375 0.000 2.507 129 c HA 0.572 5.142 4.570 -0.001 0.000 0.319 129 c C -0.556 173.551 174.090 0.027 0.000 1.208 129 c CA -0.493 55.706 56.329 -0.218 0.000 1.619 129 c CB 1.347 43.805 42.510 -0.087 0.000 2.230 129 c HN 0.807 nan 8.230 nan 0.000 0.492 130 Q N 0.251 120.139 119.800 0.148 0.000 2.576 130 Q HA 0.438 4.777 4.340 -0.001 0.000 0.249 130 Q C -0.168 176.145 176.000 0.522 0.000 1.041 130 Q CA -0.414 55.669 55.803 0.466 0.000 0.928 130 Q CB 1.596 30.541 28.738 0.345 0.000 1.302 130 Q HN 0.741 nan 8.270 nan 0.000 0.504 131 S N 1.527 117.467 115.700 0.399 0.000 2.481 131 S HA 0.223 4.692 4.470 -0.001 0.000 0.276 131 S C -2.311 172.289 174.600 -0.001 0.000 1.247 131 S CA -1.254 56.953 58.200 0.012 0.000 1.053 131 S CB 0.133 63.198 63.200 -0.225 0.000 0.925 131 S HN 0.167 nan 8.310 nan 0.000 0.491 132 P HA 0.080 nan 4.420 nan 0.000 0.259 132 P C -2.423 174.553 177.300 -0.540 0.000 1.163 132 P CA -0.677 62.123 63.100 -0.499 0.000 0.760 132 P CB -0.320 30.933 31.700 -0.744 0.000 0.762 133 P HA 0.022 nan 4.420 nan 0.000 0.271 133 P C -0.291 176.984 177.300 -0.041 0.000 1.216 133 P CA -0.106 62.929 63.100 -0.108 0.000 0.776 133 P CB 0.430 32.120 31.700 -0.016 0.000 0.881 134 S N 3.041 118.759 115.700 0.029 0.000 2.531 134 S HA 0.321 4.791 4.470 -0.001 0.000 0.279 134 S C 0.802 175.422 174.600 0.034 0.000 1.305 134 S CA -0.638 57.628 58.200 0.109 0.000 1.058 134 S CB -0.455 62.806 63.200 0.103 0.000 0.899 134 S HN 0.428 nan 8.310 nan 0.000 0.493 135 I N 0.617 121.197 120.570 0.017 0.000 3.432 135 I HA 0.387 4.556 4.170 -0.001 0.000 0.291 135 I C 1.499 177.569 176.117 -0.079 0.000 1.127 135 I CA -0.954 60.291 61.300 -0.092 0.000 0.962 135 I CB -0.208 37.662 38.000 -0.217 0.000 1.550 135 I HN 0.563 nan 8.210 nan 0.000 0.736 136 S N 0.674 116.312 115.700 -0.103 0.000 2.398 136 S HA -0.211 4.258 4.470 -0.001 0.000 0.220 136 S C 0.693 175.225 174.600 -0.113 0.000 1.038 136 S CA 2.019 60.166 58.200 -0.089 0.000 1.080 136 S CB -0.684 62.466 63.200 -0.084 0.000 1.039 136 S HN 0.763 nan 8.310 nan 0.000 0.419 137 N N 0.796 119.375 118.700 -0.201 0.000 2.844 137 N HA 0.545 5.285 4.740 -0.001 0.000 0.268 137 N C -0.578 174.704 175.510 -0.381 0.000 1.574 137 N CA -0.081 52.793 53.050 -0.292 0.000 0.838 137 N CB 1.393 39.650 38.487 -0.382 0.000 1.177 137 N HN 0.410 nan 8.380 nan 0.000 0.495 138 G N 0.321 109.007 108.800 -0.190 0.000 2.698 138 G HA2 0.617 4.577 3.960 -0.001 0.000 0.293 138 G HA3 0.617 4.577 3.960 -0.001 0.000 0.293 138 G C -1.104 173.798 174.900 0.003 0.000 1.437 138 G CA -0.610 44.423 45.100 -0.111 0.000 0.852 138 G HN 0.156 nan 8.290 nan 0.000 0.499 139 R N -0.951 119.565 120.500 0.028 0.000 2.902 139 R HA 0.698 5.038 4.340 -0.001 0.000 0.258 139 R C -0.651 175.677 176.300 0.048 0.000 1.071 139 R CA -0.958 55.143 56.100 0.002 0.000 1.024 139 R CB 1.419 31.665 30.300 -0.090 0.000 1.184 139 R HN 0.868 nan 8.270 nan 0.000 0.492 140 H N -1.455 117.545 119.070 -0.117 0.000 2.505 140 H HA 0.553 5.109 4.556 -0.001 0.000 0.338 140 H C -0.980 174.224 175.328 -0.206 0.000 1.057 140 H CA -0.833 55.033 56.048 -0.303 0.000 1.202 140 H CB 1.100 30.569 29.762 -0.489 0.000 1.466 140 H HN 0.204 nan 8.280 nan 0.000 0.499 141 N N 2.385 120.999 118.700 -0.143 0.000 2.354 141 N HA 0.519 5.259 4.740 -0.001 0.000 0.287 141 N C -0.875 174.581 175.510 -0.090 0.000 1.016 141 N CA -0.516 52.456 53.050 -0.130 0.000 0.871 141 N CB 2.338 40.742 38.487 -0.139 0.000 1.299 141 N HN 0.946 nan 8.380 nan 0.000 0.482 142 G N 0.698 109.477 108.800 -0.035 0.000 2.692 142 G HA2 0.335 4.295 3.960 -0.001 0.000 0.291 142 G HA3 0.335 4.295 3.960 -0.001 0.000 0.291 142 G C -0.341 174.576 174.900 0.029 0.000 1.423 142 G CA -0.368 44.769 45.100 0.061 0.000 0.843 142 G HN 0.414 nan 8.290 nan 0.000 0.486 143 Y N 0.256 120.654 120.300 0.163 0.000 2.092 143 Y HA 0.010 4.560 4.550 -0.001 0.000 0.282 143 Y C 2.235 178.199 175.900 0.107 0.000 1.126 143 Y CA 1.758 59.920 58.100 0.104 0.000 1.111 143 Y CB 0.096 38.605 38.460 0.081 0.000 0.987 143 Y HN 0.630 nan 8.280 nan 0.000 0.489 144 E N 0.084 120.498 120.200 0.355 0.000 3.362 144 E HA 0.144 4.493 4.350 -0.001 0.000 0.253 144 E C -0.289 176.275 176.600 -0.060 0.000 0.962 144 E CA -0.310 56.179 56.400 0.147 0.000 1.399 144 E CB 0.324 30.125 29.700 0.168 0.000 1.668 144 E HN 0.130 nan 8.360 nan 0.000 0.563 145 D N -0.481 119.773 120.400 -0.243 0.000 3.213 145 D HA 0.216 4.856 4.640 -0.001 0.000 0.229 145 D C 0.098 175.956 176.300 -0.736 0.000 1.179 145 D CA -0.300 53.392 54.000 -0.513 0.000 1.218 145 D CB -0.309 40.179 40.800 -0.521 0.000 0.950 145 D HN 0.215 nan 8.370 nan 0.000 0.232 146 F N 1.304 121.089 119.950 -0.276 0.000 2.571 146 F HA 0.069 4.596 4.527 -0.001 0.000 0.384 146 F C -0.098 175.636 175.800 -0.110 0.000 1.058 146 F CA -0.223 57.675 58.000 -0.169 0.000 1.200 146 F CB -0.338 38.711 39.000 0.081 0.000 1.077 146 F HN 0.062 nan 8.300 nan 0.000 0.558 147 Y N 2.486 122.956 120.300 0.283 0.000 2.931 147 Y HA 0.424 4.974 4.550 -0.001 0.000 0.330 147 Y C 0.871 176.845 175.900 0.124 0.000 1.115 147 Y CA -0.758 57.455 58.100 0.187 0.000 1.283 147 Y CB -0.570 37.985 38.460 0.159 0.000 1.215 147 Y HN 0.953 nan 8.280 nan 0.000 0.534 148 T N -1.357 113.329 114.554 0.220 0.000 14.090 148 T HA -0.382 3.967 4.350 -0.001 0.000 0.418 148 T C 0.196 174.891 174.700 -0.008 0.000 1.441 148 T CA 1.688 63.842 62.100 0.089 0.000 2.331 148 T CB -1.054 67.862 68.868 0.080 0.000 2.757 148 T HN 0.572 nan 8.240 nan 0.000 0.287 149 D N 0.474 120.857 120.400 -0.027 0.000 3.107 149 D HA 0.535 5.174 4.640 -0.001 0.000 0.197 149 D C 1.026 177.318 176.300 -0.013 0.000 1.221 149 D CA 0.516 54.479 54.000 -0.062 0.000 1.209 149 D CB -0.016 40.739 40.800 -0.074 0.000 1.096 149 D HN 1.092 nan 8.370 nan 0.000 0.456 150 G N -0.210 108.584 108.800 -0.010 0.000 2.298 150 G HA2 0.434 4.394 3.960 -0.001 0.000 0.263 150 G HA3 0.434 4.394 3.960 -0.001 0.000 0.263 150 G C -0.393 174.524 174.900 0.028 0.000 1.229 150 G CA 0.587 45.693 45.100 0.010 0.000 0.976 150 G HN 0.437 nan 8.290 nan 0.000 0.459 151 S N 0.348 116.075 115.700 0.045 0.000 2.625 151 S HA 0.627 5.096 4.470 -0.001 0.000 0.271 151 S C -0.915 173.699 174.600 0.024 0.000 1.161 151 S CA -0.890 57.330 58.200 0.034 0.000 0.820 151 S CB 1.852 65.086 63.200 0.057 0.000 1.137 151 S HN 0.622 nan 8.310 nan 0.000 0.470 152 V N 1.734 121.633 119.914 -0.025 0.000 2.407 152 V HA 0.564 4.684 4.120 -0.001 0.000 0.278 152 V C -0.349 175.680 176.094 -0.109 0.000 1.037 152 V CA -0.578 61.708 62.300 -0.024 0.000 0.900 152 V CB 1.042 32.855 31.823 -0.017 0.000 0.983 152 V HN 0.772 nan 8.190 nan 0.000 0.459 153 V N 3.632 123.523 119.914 -0.038 0.000 2.483 153 V HA 0.586 4.706 4.120 -0.001 0.000 0.295 153 V C 0.207 176.286 176.094 -0.025 0.000 1.035 153 V CA -0.378 61.862 62.300 -0.099 0.000 0.896 153 V CB 1.795 33.653 31.823 0.060 0.000 0.986 153 V HN 0.932 nan 8.190 nan 0.000 0.447 154 T N 3.698 118.192 114.554 -0.099 0.000 2.829 154 T HA 0.697 5.047 4.350 -0.001 0.000 0.280 154 T C -1.107 173.565 174.700 -0.046 0.000 0.999 154 T CA -0.342 61.743 62.100 -0.025 0.000 0.983 154 T CB 1.230 70.050 68.868 -0.080 0.000 0.968 154 T HN 0.467 nan 8.240 nan 0.000 0.446 155 Y N 0.385 120.683 120.300 -0.002 0.000 2.562 155 Y HA 0.629 5.178 4.550 -0.000 0.000 0.343 155 Y C 0.562 176.472 175.900 0.018 0.000 1.025 155 Y CA -0.605 57.499 58.100 0.007 0.000 1.082 155 Y CB 2.290 40.743 38.460 -0.013 0.000 1.264 155 Y HN 0.613 nan 8.280 nan 0.000 0.478 156 S N 0.269 116.065 115.700 0.161 0.000 2.648 156 S HA 0.759 5.229 4.470 -0.001 0.000 0.305 156 S C -1.189 173.449 174.600 0.063 0.000 1.094 156 S CA -0.566 57.683 58.200 0.083 0.000 0.983 156 S CB 1.435 64.638 63.200 0.004 0.000 1.101 156 S HN 0.664 nan 8.310 nan 0.000 0.514 157 c N 1.354 119.976 118.600 0.036 0.000 2.913 157 c HA 0.554 5.124 4.570 -0.001 0.000 0.322 157 c C -0.158 173.936 174.090 0.008 0.000 1.292 157 c CA -1.159 55.158 56.329 -0.019 0.000 1.649 157 c CB 1.360 43.880 42.510 0.017 0.000 2.139 157 c HN 0.815 nan 8.230 nan 0.000 0.475 158 N N 0.881 119.582 118.700 0.001 0.000 2.518 158 N HA 0.149 4.889 4.740 -0.001 0.000 0.283 158 N C -0.444 175.174 175.510 0.181 0.000 1.119 158 N CA -0.012 53.087 53.050 0.081 0.000 0.983 158 N CB 1.018 39.555 38.487 0.083 0.000 1.139 158 N HN 0.616 nan 8.380 nan 0.000 0.465 159 S N 0.930 116.695 115.700 0.108 0.000 2.964 159 S HA 0.149 4.619 4.470 -0.001 0.000 0.356 159 S C 1.103 175.746 174.600 0.072 0.000 1.118 159 S CA 0.189 58.439 58.200 0.082 0.000 1.581 159 S CB -0.711 62.514 63.200 0.042 0.000 1.227 159 S HN 0.856 nan 8.310 nan 0.000 0.594 160 G N 2.167 111.007 108.800 0.067 0.000 2.414 160 G HA2 -0.068 3.892 3.960 -0.001 0.000 0.191 160 G HA3 -0.068 3.892 3.960 -0.001 0.000 0.191 160 G C -0.720 174.122 174.900 -0.097 0.000 1.082 160 G CA -0.851 44.233 45.100 -0.027 0.000 0.785 160 G HN 0.572 nan 8.290 nan 0.000 0.484 161 Y N -0.567 119.726 120.300 -0.011 0.000 2.581 161 Y HA 0.702 5.252 4.550 -0.000 0.000 0.337 161 Y C 0.159 176.047 175.900 -0.020 0.000 1.108 161 Y CA -0.643 57.444 58.100 -0.022 0.000 1.033 161 Y CB 2.383 40.830 38.460 -0.022 0.000 1.318 161 Y HN 0.243 nan 8.280 nan 0.000 0.459 162 S N 2.148 117.938 115.700 0.151 0.000 2.599 162 S HA 0.627 5.097 4.470 -0.001 0.000 0.287 162 S C -1.736 172.784 174.600 -0.134 0.000 1.105 162 S CA -0.732 57.481 58.200 0.021 0.000 0.899 162 S CB 1.379 64.560 63.200 -0.032 0.000 1.100 162 S HN 0.312 nan 8.310 nan 0.000 0.482 163 L N 2.829 123.798 121.223 -0.422 0.000 2.307 163 L HA 0.544 4.884 4.340 -0.001 0.000 0.282 163 L C -0.605 175.644 176.870 -1.036 0.000 1.051 163 L CA -0.377 54.012 54.840 -0.751 0.000 0.804 163 L CB 0.895 42.439 42.059 -0.858 0.000 1.197 163 L HN 0.538 nan 8.230 nan 0.000 0.431 164 I N 2.223 122.466 120.570 -0.544 0.000 2.362 164 I HA 0.763 4.932 4.170 -0.001 0.000 0.289 164 I C 0.532 176.497 176.117 -0.253 0.000 0.994 164 I CA -0.255 60.817 61.300 -0.380 0.000 1.158 164 I CB 0.863 38.724 38.000 -0.232 0.000 1.315 164 I HN 0.677 nan 8.210 nan 0.000 0.451 165 G N 4.637 113.340 108.800 -0.161 0.000 2.490 165 G HA2 0.204 4.163 3.960 -0.001 0.000 0.308 165 G HA3 0.204 4.163 3.960 -0.001 0.000 0.308 165 G C -0.289 174.624 174.900 0.021 0.000 1.286 165 G CA -0.331 44.749 45.100 -0.033 0.000 0.825 165 G HN 0.463 nan 8.290 nan 0.000 0.479 166 N N -0.839 117.889 118.700 0.047 0.000 2.297 166 N HA 0.167 4.907 4.740 -0.001 0.000 0.204 166 N C 1.232 176.785 175.510 0.071 0.000 1.036 166 N CA 1.766 54.842 53.050 0.043 0.000 0.991 166 N CB 0.358 38.865 38.487 0.033 0.000 1.198 166 N HN 0.911 nan 8.380 nan 0.000 0.515 167 S N -1.466 114.272 115.700 0.064 0.000 2.646 167 S HA 0.598 5.068 4.470 -0.001 0.000 0.217 167 S C -0.290 174.332 174.600 0.036 0.000 0.836 167 S CA -0.190 58.036 58.200 0.044 0.000 1.094 167 S CB -0.007 63.201 63.200 0.013 0.000 1.557 167 S HN 0.743 nan 8.310 nan 0.000 0.449 168 G N 0.364 109.205 108.800 0.068 0.000 2.321 168 G HA2 0.344 4.304 3.960 -0.001 0.000 0.339 168 G HA3 0.344 4.304 3.960 -0.001 0.000 0.339 168 G C -1.526 173.432 174.900 0.098 0.000 1.518 168 G CA -0.404 44.737 45.100 0.068 0.000 0.994 168 G HN 0.873 nan 8.290 nan 0.000 0.668 169 V N 0.926 120.918 119.914 0.130 0.000 2.427 169 V HA 0.720 4.840 4.120 -0.001 0.000 0.286 169 V C 0.175 176.395 176.094 0.211 0.000 1.034 169 V CA -0.692 61.718 62.300 0.183 0.000 0.893 169 V CB 1.339 33.306 31.823 0.239 0.000 0.982 169 V HN 0.858 nan 8.190 nan 0.000 0.452 170 L N 5.410 126.757 121.223 0.207 0.000 2.329 170 L HA 0.790 5.129 4.340 -0.001 0.000 0.279 170 L C -0.553 176.429 176.870 0.187 0.000 1.014 170 L CA 0.096 55.036 54.840 0.167 0.000 0.814 170 L CB 1.568 43.684 42.059 0.094 0.000 1.257 170 L HN 0.890 nan 8.230 nan 0.000 0.424 171 c N 2.767 121.436 118.600 0.115 0.000 2.482 171 c HA 0.784 5.354 4.570 -0.001 0.000 0.317 171 c C -0.071 173.974 174.090 -0.075 0.000 1.197 171 c CA -0.284 56.020 56.329 -0.043 0.000 1.432 171 c CB 1.230 43.613 42.510 -0.211 0.000 2.062 171 c HN 0.862 nan 8.230 nan 0.000 0.471 172 S N 2.973 118.608 115.700 -0.108 0.000 2.472 172 S HA 0.562 5.031 4.470 -0.001 0.000 0.191 172 S C 0.362 174.896 174.600 -0.109 0.000 1.244 172 S CA 0.622 58.769 58.200 -0.087 0.000 1.227 172 S CB -0.451 62.723 63.200 -0.044 0.000 1.381 172 S HN 2.318 nan 8.310 nan 0.000 0.394 173 G N 0.350 109.053 108.800 -0.161 0.000 2.200 173 G HA2 0.265 4.225 3.960 -0.001 0.000 0.145 173 G HA3 0.265 4.225 3.960 -0.001 0.000 0.145 173 G C 0.625 175.404 174.900 -0.201 0.000 1.021 173 G CA 0.008 45.010 45.100 -0.165 0.000 0.720 173 G HN 1.689 nan 8.290 nan 0.000 0.494 174 G N -0.741 107.893 108.800 -0.276 0.000 2.932 174 G HA2 0.315 4.275 3.960 -0.001 0.000 0.180 174 G HA3 0.315 4.275 3.960 -0.001 0.000 0.180 174 G C -0.605 174.109 174.900 -0.309 0.000 1.072 174 G CA 0.419 45.333 45.100 -0.310 0.000 0.997 174 G HN 1.054 nan 8.290 nan 0.000 0.541 175 E N -1.149 118.796 120.200 -0.425 0.000 2.537 175 E HA 0.351 4.701 4.350 -0.001 0.000 0.301 175 E C -1.167 175.246 176.600 -0.313 0.000 0.990 175 E CA -0.850 55.372 56.400 -0.297 0.000 0.828 175 E CB 1.476 31.098 29.700 -0.129 0.000 1.243 175 E HN 0.284 nan 8.360 nan 0.000 0.414 176 W N 2.204 123.520 121.300 0.027 0.000 2.391 176 W HA 0.378 5.037 4.660 -0.001 0.000 0.311 176 W C 0.194 176.726 176.519 0.021 0.000 1.087 176 W CA -0.665 56.703 57.345 0.038 0.000 1.209 176 W CB 1.628 31.121 29.460 0.055 0.000 1.273 176 W HN 0.375 nan 8.180 nan 0.000 0.482 177 S N 1.830 117.667 115.700 0.228 0.000 2.060 177 S HA 0.467 4.937 4.470 -0.001 0.000 0.156 177 S C -1.066 173.599 174.600 0.107 0.000 1.690 177 S CA -0.644 57.634 58.200 0.130 0.000 1.238 177 S CB 0.529 63.774 63.200 0.074 0.000 1.150 177 S HN 0.527 nan 8.310 nan 0.000 0.437 178 D N 1.594 122.055 120.400 0.101 0.000 2.969 178 D HA 0.134 4.774 4.640 -0.001 0.000 0.127 178 D C -3.144 173.163 176.300 0.012 0.000 0.974 178 D CA -0.118 53.915 54.000 0.054 0.000 1.703 178 D CB 0.930 41.767 40.800 0.062 0.000 1.540 178 D HN 0.295 nan 8.370 nan 0.000 0.821 179 P HA 0.327 nan 4.420 nan 0.000 0.281 179 P C -2.618 174.578 177.300 -0.174 0.000 1.286 179 P CA -1.318 61.716 63.100 -0.110 0.000 0.772 179 P CB 0.616 32.270 31.700 -0.078 0.000 0.862 180 P HA 0.202 nan 4.420 nan 0.000 0.287 180 P C -0.665 176.444 177.300 -0.318 0.000 1.281 180 P CA -0.007 62.884 63.100 -0.347 0.000 0.781 180 P CB 0.741 32.075 31.700 -0.611 0.000 0.903 181 T N 0.406 114.818 114.554 -0.237 0.000 2.841 181 T HA 0.374 4.723 4.350 -0.001 0.000 0.283 181 T C -0.445 174.150 174.700 -0.175 0.000 1.000 181 T CA -0.582 61.403 62.100 -0.193 0.000 0.977 181 T CB 0.510 69.293 68.868 -0.142 0.000 0.979 181 T HN 0.341 nan 8.240 nan 0.000 0.446 182 c N 4.109 122.613 118.600 -0.160 0.000 2.223 182 c HA 0.582 5.152 4.570 -0.001 0.000 0.324 182 c C 0.228 174.379 174.090 0.103 0.000 1.196 182 c CA -0.568 55.690 56.329 -0.120 0.000 1.628 182 c CB -0.797 41.483 42.510 -0.384 0.000 2.229 182 c HN 0.760 nan 8.230 nan 0.000 0.486 183 Q N 1.789 121.679 119.800 0.150 0.000 2.416 183 Q HA 0.564 4.904 4.340 -0.001 0.000 0.279 183 Q C -0.940 175.114 176.000 0.090 0.000 1.101 183 Q CA -0.711 55.176 55.803 0.140 0.000 0.830 183 Q CB 2.346 31.084 28.738 0.001 0.000 1.402 183 Q HN 0.607 nan 8.270 nan 0.000 0.445 184 I N 0.854 121.401 120.570 -0.038 0.000 2.310 184 I HA 0.361 4.530 4.170 -0.001 0.000 0.287 184 I C -0.376 175.697 176.117 -0.073 0.000 1.073 184 I CA -0.378 60.851 61.300 -0.120 0.000 1.216 184 I CB 1.128 38.999 38.000 -0.215 0.000 1.415 184 I HN 0.071 nan 8.210 nan 0.000 0.480 185 V N 6.016 125.893 119.914 -0.061 0.000 2.789 185 V HA 0.510 4.629 4.120 -0.001 0.000 0.300 185 V C -1.252 174.808 176.094 -0.056 0.000 1.184 185 V CA -0.538 61.727 62.300 -0.059 0.000 0.930 185 V CB 2.140 33.919 31.823 -0.073 0.000 1.041 185 V HN 0.579 nan 8.190 nan 0.000 0.430 186 K N 4.661 125.040 120.400 -0.035 0.000 2.270 186 K HA 0.649 4.969 4.320 -0.001 0.000 0.255 186 K C -0.811 175.786 176.600 -0.005 0.000 0.936 186 K CA -0.156 56.122 56.287 -0.015 0.000 0.809 186 K CB 1.818 34.317 32.500 -0.001 0.000 1.131 186 K HN 0.753 nan 8.250 nan 0.000 0.427 187 c N 5.615 124.211 118.600 -0.006 0.000 2.499 187 c HA 0.416 4.985 4.570 -0.001 0.000 0.386 187 c C -1.987 172.263 174.090 0.266 0.000 1.293 187 c CA -1.232 55.097 56.329 -0.001 0.000 1.884 187 c CB -0.263 42.052 42.510 -0.325 0.000 2.509 187 c HN 0.632 nan 8.230 nan 0.000 0.566 188 P HA 0.222 nan 4.420 nan 0.000 0.280 188 P C -0.941 176.648 177.300 0.482 0.000 1.272 188 P CA -0.365 62.938 63.100 0.338 0.000 0.819 188 P CB 0.417 32.284 31.700 0.278 0.000 1.122 189 H N 0.998 120.239 119.070 0.284 0.000 3.157 189 H HA 0.047 4.603 4.556 -0.001 0.000 0.299 189 H C -1.425 173.973 175.328 0.117 0.000 0.961 189 H CA -0.396 55.784 56.048 0.220 0.000 1.428 189 H CB -0.737 29.090 29.762 0.108 0.000 1.459 189 H HN 0.282 nan 8.280 nan 0.000 0.566 190 P HA -0.028 nan 4.420 nan 0.000 0.268 190 P C -0.437 176.806 177.300 -0.095 0.000 1.204 190 P CA -0.237 62.711 63.100 -0.255 0.000 0.768 190 P CB 0.571 32.123 31.700 -0.246 0.000 0.842 191 T N 1.803 116.242 114.554 -0.192 0.000 2.738 191 T HA 0.669 5.019 4.350 -0.001 0.000 0.298 191 T C -0.065 174.530 174.700 -0.175 0.000 0.962 191 T CA -0.619 61.409 62.100 -0.119 0.000 0.972 191 T CB 0.020 68.834 68.868 -0.091 0.000 0.928 191 T HN 0.400 nan 8.240 nan 0.000 0.474 192 I N 1.781 122.264 120.570 -0.145 0.000 2.752 192 I HA 0.415 4.584 4.170 -0.001 0.000 0.295 192 I C 0.465 176.510 176.117 -0.120 0.000 1.219 192 I CA -0.405 60.768 61.300 -0.212 0.000 1.030 192 I CB 2.241 40.008 38.000 -0.387 0.000 1.259 192 I HN 0.636 nan 8.210 nan 0.000 0.423 193 S N 4.103 119.731 115.700 -0.119 0.000 2.339 193 S HA 0.240 4.710 4.470 -0.001 0.000 0.213 193 S C 0.423 174.993 174.600 -0.050 0.000 1.033 193 S CA 0.342 58.501 58.200 -0.070 0.000 0.950 193 S CB 0.022 63.183 63.200 -0.065 0.000 0.893 193 S HN 0.635 nan 8.310 nan 0.000 0.492 194 N N 1.428 120.088 118.700 -0.067 0.000 2.776 194 N HA 0.534 5.274 4.740 -0.001 0.000 0.245 194 N C -0.637 174.831 175.510 -0.070 0.000 1.121 194 N CA 0.080 53.108 53.050 -0.037 0.000 0.852 194 N CB 1.430 39.899 38.487 -0.030 0.000 1.142 194 N HN 0.446 nan 8.380 nan 0.000 0.514 195 G N 1.463 110.238 108.800 -0.041 0.000 2.429 195 G HA2 0.336 4.295 3.960 -0.001 0.000 0.300 195 G HA3 0.336 4.295 3.960 -0.001 0.000 0.300 195 G C -2.095 172.847 174.900 0.069 0.000 1.598 195 G CA -0.817 44.230 45.100 -0.089 0.000 0.863 195 G HN 0.284 nan 8.290 nan 0.000 0.614 196 Y N 0.842 121.214 120.300 0.119 0.000 2.442 196 Y HA 0.788 5.337 4.550 -0.001 0.000 0.344 196 Y C -0.323 175.696 175.900 0.199 0.000 0.976 196 Y CA -2.085 56.092 58.100 0.127 0.000 1.040 196 Y CB 1.765 40.230 38.460 0.008 0.000 1.228 196 Y HN 0.620 nan 8.280 nan 0.000 0.451 197 L N 1.420 122.871 121.223 0.379 0.000 2.275 197 L HA 0.720 5.060 4.340 -0.001 0.000 0.288 197 L C -0.441 176.544 176.870 0.192 0.000 1.046 197 L CA -0.543 54.418 54.840 0.203 0.000 0.805 197 L CB 1.103 43.209 42.059 0.079 0.000 1.193 197 L HN 0.831 nan 8.230 nan 0.000 0.426 198 S N 2.828 118.607 115.700 0.133 0.000 2.395 198 S HA 0.580 5.050 4.470 -0.001 0.000 0.207 198 S C -0.525 174.137 174.600 0.103 0.000 1.454 198 S CA -0.149 58.128 58.200 0.128 0.000 1.211 198 S CB -0.070 63.208 63.200 0.130 0.000 1.093 198 S HN 0.938 nan 8.310 nan 0.000 0.472 199 S N 3.250 119.032 115.700 0.137 0.000 2.277 199 S HA 0.483 4.953 4.470 -0.001 0.000 0.230 199 S C 0.048 174.743 174.600 0.160 0.000 0.893 199 S CA 0.252 58.516 58.200 0.106 0.000 1.044 199 S CB -0.109 63.120 63.200 0.047 0.000 1.252 199 S HN 1.964 nan 8.310 nan 0.000 0.393 200 G N 4.043 112.946 108.800 0.171 0.000 2.374 200 G HA2 -0.239 3.720 3.960 -0.001 0.000 0.289 200 G HA3 -0.239 3.720 3.960 -0.001 0.000 0.289 200 G C -0.290 174.803 174.900 0.321 0.000 1.004 200 G CA 0.406 45.625 45.100 0.198 0.000 1.292 200 G HN 0.911 nan 8.290 nan 0.000 0.502 204 S N 0.788 116.151 115.700 -0.561 0.000 2.478 204 S HA 0.648 5.118 4.470 -0.001 0.000 0.312 204 S C -1.221 173.155 174.600 -0.373 0.000 1.094 204 S CA -0.599 57.339 58.200 -0.437 0.000 1.081 204 S CB 0.533 63.605 63.200 -0.214 0.000 1.007 204 S HN 0.160 nan 8.310 nan 0.000 0.475 205 Y N 2.032 122.261 120.300 -0.118 0.000 2.458 205 Y HA 0.488 5.037 4.550 -0.001 0.000 0.322 205 Y C 1.648 177.517 175.900 -0.051 0.000 1.259 205 Y CA -0.401 57.657 58.100 -0.070 0.000 1.302 205 Y CB 1.279 39.710 38.460 -0.049 0.000 1.314 205 Y HN 0.760 nan 8.280 nan 0.000 0.509 206 S N -0.394 115.400 115.700 0.157 0.000 3.064 206 S HA 0.182 4.652 4.470 -0.001 0.000 0.170 206 S C 0.096 174.745 174.600 0.082 0.000 0.713 206 S CA -0.240 58.018 58.200 0.096 0.000 0.891 206 S CB -0.557 62.704 63.200 0.101 0.000 0.772 206 S HN 0.522 nan 8.310 nan 0.000 0.701 207 Y N 4.210 124.484 120.300 -0.042 0.000 2.245 207 Y HA 0.234 4.784 4.550 -0.001 0.000 0.355 207 Y C 1.071 176.874 175.900 -0.162 0.000 1.278 207 Y CA 0.307 58.358 58.100 -0.083 0.000 1.593 207 Y CB 0.154 38.583 38.460 -0.052 0.000 1.393 207 Y HN 0.740 nan 8.280 nan 0.000 0.662 208 N N 0.355 119.094 118.700 0.065 0.000 2.371 208 N HA 0.071 4.811 4.740 -0.001 0.000 0.243 208 N C -1.086 174.356 175.510 -0.113 0.000 1.287 208 N CA -0.190 52.784 53.050 -0.128 0.000 0.911 208 N CB 0.703 39.117 38.487 -0.121 0.000 1.142 208 N HN 0.541 nan 8.380 nan 0.000 0.451 209 D N -1.601 118.645 120.400 -0.257 0.000 2.443 209 D HA 0.393 5.033 4.640 -0.001 0.000 0.249 209 D C 0.159 176.403 176.300 -0.092 0.000 1.218 209 D CA -0.560 53.315 54.000 -0.209 0.000 1.108 209 D CB 0.394 40.984 40.800 -0.351 0.000 1.197 209 D HN 0.741 nan 8.370 nan 0.000 0.600 210 N N -0.754 117.918 118.700 -0.048 0.000 2.226 210 N HA -0.063 4.677 4.740 -0.001 0.000 0.244 210 N C -0.935 174.547 175.510 -0.046 0.000 1.449 210 N CA 0.198 53.235 53.050 -0.021 0.000 1.568 210 N CB 0.228 38.703 38.487 -0.019 0.000 1.272 210 N HN 0.155 nan 8.380 nan 0.000 0.782 211 V N 0.962 120.831 119.914 -0.076 0.000 2.681 211 V HA 0.144 4.264 4.120 -0.001 0.000 0.306 211 V C -0.108 175.751 176.094 -0.391 0.000 1.077 211 V CA 0.364 62.556 62.300 -0.180 0.000 1.224 211 V CB 0.246 31.968 31.823 -0.168 0.000 0.879 211 V HN 0.060 nan 8.190 nan 0.000 0.494 212 D N 4.461 124.673 120.400 -0.314 0.000 2.193 212 D HA 0.680 5.319 4.640 -0.001 0.000 0.249 212 D C -0.360 175.715 176.300 -0.375 0.000 1.034 212 D CA -0.141 53.684 54.000 -0.290 0.000 0.902 212 D CB 1.232 41.970 40.800 -0.102 0.000 1.182 212 D HN 0.525 nan 8.370 nan 0.000 0.436 225 S N 2.904 118.659 115.700 0.092 0.000 2.567 225 S HA 0.716 5.186 4.470 -0.001 0.000 0.262 225 S C -1.008 173.635 174.600 0.071 0.000 1.237 225 S CA -0.202 58.068 58.200 0.116 0.000 1.093 225 S CB 0.155 63.408 63.200 0.088 0.000 1.095 225 S HN 1.351 nan 8.310 nan 0.000 0.489 226 S N 0.869 116.616 115.700 0.078 0.000 2.709 226 S HA 0.404 4.874 4.470 -0.001 0.000 0.305 226 S C -1.161 173.491 174.600 0.086 0.000 0.974 226 S CA -0.804 57.416 58.200 0.032 0.000 0.837 226 S CB 0.720 63.940 63.200 0.033 0.000 1.032 226 S HN 0.199 nan 8.310 nan 0.000 0.461 227 S N 1.976 117.715 115.700 0.065 0.000 2.707 227 S HA 0.800 5.270 4.470 -0.001 0.000 0.303 227 S C -0.434 174.329 174.600 0.272 0.000 1.132 227 S CA -0.489 57.861 58.200 0.250 0.000 1.046 227 S CB 1.593 64.984 63.200 0.318 0.000 1.004 227 S HN 0.882 nan 8.310 nan 0.000 0.483 228 T N 1.117 115.788 114.554 0.194 0.000 2.952 228 T HA 0.494 4.843 4.350 -0.001 0.000 0.286 228 T C -0.171 174.411 174.700 -0.196 0.000 1.024 228 T CA -0.585 61.504 62.100 -0.018 0.000 1.029 228 T CB 1.259 70.116 68.868 -0.018 0.000 1.094 228 T HN 0.591 nan 8.240 nan 0.000 0.515 229 c N 1.485 119.830 118.600 -0.425 0.000 2.370 229 c HA 0.778 5.348 4.570 -0.001 0.000 0.354 229 c C 0.295 174.193 174.090 -0.320 0.000 1.218 229 c CA -0.010 55.957 56.329 -0.604 0.000 2.154 229 c CB 0.186 42.298 42.510 -0.662 0.000 2.391 229 c HN 0.929 nan 8.230 nan 0.000 0.540 230 S N 3.769 119.299 115.700 -0.282 0.000 2.632 230 S HA 0.699 5.168 4.470 -0.001 0.000 0.289 230 S C -2.811 171.702 174.600 -0.145 0.000 1.115 230 S CA -0.502 57.603 58.200 -0.159 0.000 0.889 230 S CB 2.204 65.359 63.200 -0.074 0.000 1.116 230 S HN 0.762 nan 8.310 nan 0.000 0.486 231 P HA 0.481 nan 4.420 nan 0.000 0.279 231 P C 0.639 177.909 177.300 -0.049 0.000 1.239 231 P CA 0.392 63.442 63.100 -0.084 0.000 0.789 231 P CB 0.818 32.474 31.700 -0.075 0.000 0.933 232 G N 3.171 111.946 108.800 -0.041 0.000 3.355 232 G HA2 -0.209 3.750 3.960 -0.001 0.000 0.247 232 G HA3 -0.209 3.750 3.960 -0.001 0.000 0.247 232 G C -0.227 174.670 174.900 -0.006 0.000 1.818 232 G CA 0.235 45.325 45.100 -0.018 0.000 1.309 232 G HN 0.693 nan 8.290 nan 0.000 0.546 233 N N 0.896 119.606 118.700 0.017 0.000 2.926 233 N HA 0.490 5.229 4.740 -0.001 0.000 0.201 233 N C -0.838 174.729 175.510 0.096 0.000 1.419 233 N CA 0.766 53.849 53.050 0.054 0.000 0.838 233 N CB 0.670 39.191 38.487 0.056 0.000 1.534 233 N HN 0.987 nan 8.380 nan 0.000 0.569 234 T N -2.476 112.135 114.554 0.095 0.000 2.889 234 T HA 0.539 4.888 4.350 -0.001 0.000 0.315 234 T C -1.308 173.490 174.700 0.164 0.000 1.291 234 T CA -0.604 61.587 62.100 0.152 0.000 1.028 234 T CB 1.033 69.957 68.868 0.093 0.000 1.235 234 T HN 0.108 nan 8.240 nan 0.000 0.491 235 W N 1.027 122.341 121.300 0.022 0.000 2.632 235 W HA 0.712 5.372 4.660 -0.000 0.000 0.328 235 W C -0.006 176.527 176.519 0.023 0.000 1.044 235 W CA -0.647 56.713 57.345 0.025 0.000 1.225 235 W CB 1.873 31.361 29.460 0.048 0.000 1.396 235 W HN 0.492 nan 8.180 nan 0.000 0.499 236 K N 3.984 124.506 120.400 0.203 0.000 2.541 236 K HA 0.356 4.676 4.320 -0.001 0.000 0.250 236 K C -2.599 174.078 176.600 0.128 0.000 0.950 236 K CA -1.711 54.657 56.287 0.135 0.000 0.805 236 K CB 2.511 35.048 32.500 0.062 0.000 1.166 236 K HN 0.072 nan 8.250 nan 0.000 0.430 237 P HA 0.094 nan 4.420 nan 0.000 0.278 237 P C -0.537 176.860 177.300 0.163 0.000 1.238 237 P CA -0.415 62.759 63.100 0.124 0.000 0.794 237 P CB 0.737 32.493 31.700 0.093 0.000 0.955 238 E N 1.842 122.121 120.200 0.132 0.000 2.760 238 E HA -0.082 4.267 4.350 -0.001 0.000 0.268 238 E C -0.078 176.568 176.600 0.076 0.000 0.935 238 E CA 0.122 56.593 56.400 0.118 0.000 0.960 238 E CB -0.007 29.735 29.700 0.071 0.000 0.931 238 E HN 0.220 nan 8.360 nan 0.000 0.483 239 L N 6.889 128.127 121.223 0.024 0.000 2.771 239 L HA 0.000 4.340 4.340 -0.001 0.000 0.278 239 L C -1.669 175.131 176.870 -0.116 0.000 1.175 239 L CA -0.259 54.527 54.840 -0.090 0.000 0.973 239 L CB -1.241 40.693 42.059 -0.208 0.000 1.286 239 L HN 0.603 nan 8.230 nan 0.000 0.481 240 P HA 0.331 nan 4.420 nan 0.000 0.278 240 P C -0.659 176.483 177.300 -0.264 0.000 1.258 240 P CA -0.703 62.301 63.100 -0.159 0.000 0.811 240 P CB 1.675 33.322 31.700 -0.089 0.000 1.063 241 K N 0.220 120.514 120.400 -0.177 0.000 2.259 241 K HA 0.472 4.791 4.320 -0.001 0.000 0.249 241 K C -1.351 175.165 176.600 -0.140 0.000 0.942 241 K CA -0.717 55.466 56.287 -0.173 0.000 0.816 241 K CB 1.546 33.977 32.500 -0.115 0.000 1.155 241 K HN 0.513 nan 8.250 nan 0.000 0.428 242 c N 5.269 123.785 118.600 -0.140 0.000 2.281 242 c HA 0.687 5.256 4.570 -0.001 0.000 0.325 242 c C -0.205 173.844 174.090 -0.068 0.000 1.282 242 c CA -0.343 55.927 56.329 -0.098 0.000 1.640 242 c CB -0.698 41.747 42.510 -0.108 0.000 2.288 242 c HN 0.544 nan 8.230 nan 0.000 0.507 243 V N 0.000 119.884 119.914 -0.050 0.000 2.409 243 V HA 0.000 4.120 4.120 -0.001 0.000 0.244 243 V CA 0.000 62.278 62.300 -0.037 0.000 1.235 243 V CB 0.000 31.804 31.823 -0.031 0.000 1.184 243 V HN 0.000 nan 8.190 nan 0.000 0.556