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 1nkq_1_A DATA FIRST_RESID 2 DATA SEQUENCE SYNYLKAARK IICIGRNYAA HIKELNNXXX XQPFFFLKPT SSIVTPLSSS DATA SEQUENCE XXXXXXPANS TFNGLNEDGT NPGPIFIPRG VKVHHEIELA LIVSKHLSNV DATA SEQUENCE TKXKPEEVYD SISGVALALD LTARNVQDEA KKKGLPWTIS KGFDTFXPIS DATA SEQUENCE AIVSREKFSS YKSNLQDIFR VKCSVNGQLR QDGGTNLXLH PLHKILQHIS DATA SEQUENCE TXISLEPGDI ILTGTPAGVG ELKPGDRVHC ELLQNNDNIV DXNFECENRP DATA SEQUENCE GPYEFRE 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 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.620 174.600 0.034 0.000 1.055 2 S CA 0.000 58.247 58.200 0.078 0.000 1.107 2 S CB 0.000 63.240 63.200 0.066 0.000 0.593 3 Y N 3.109 123.512 120.300 0.172 0.000 2.588 3 Y HA 0.376 4.932 4.550 0.010 0.000 0.247 3 Y C 1.879 177.811 175.900 0.053 0.000 1.157 3 Y CA -0.485 57.718 58.100 0.172 0.000 1.215 3 Y CB 0.265 38.769 38.460 0.074 0.000 1.245 3 Y HN 0.612 nan 8.280 nan 0.000 0.534 4 N N 0.354 119.191 118.700 0.228 0.000 2.272 4 N HA -0.244 4.501 4.740 0.010 0.000 0.185 4 N C 1.715 177.287 175.510 0.102 0.000 1.014 4 N CA 1.905 55.034 53.050 0.132 0.000 0.870 4 N CB -0.427 38.132 38.487 0.120 0.000 0.975 4 N HN 0.675 nan 8.380 nan 0.000 0.433 5 Y N 0.243 120.573 120.300 0.049 0.000 2.256 5 Y HA -0.098 4.459 4.550 0.011 0.000 0.288 5 Y C 2.102 178.031 175.900 0.048 0.000 1.155 5 Y CA 0.544 58.663 58.100 0.030 0.000 1.203 5 Y CB -0.645 37.818 38.460 0.005 0.000 0.980 5 Y HN -0.172 nan 8.280 nan 0.000 0.530 6 L N 1.172 121.955 121.223 -0.734 0.000 2.081 6 L HA -0.198 4.148 4.340 0.010 0.000 0.212 6 L C 2.404 179.179 176.870 -0.158 0.000 1.080 6 L CA 1.703 56.233 54.840 -0.518 0.000 0.754 6 L CB -1.366 40.442 42.059 -0.418 0.000 0.893 6 L HN 0.308 nan 8.230 nan 0.000 0.433 7 K N -0.339 120.014 120.400 -0.079 0.000 2.365 7 K HA 0.029 4.355 4.320 0.010 0.000 0.199 7 K C 1.722 178.325 176.600 0.004 0.000 1.045 7 K CA 1.091 57.370 56.287 -0.012 0.000 0.962 7 K CB -0.097 32.408 32.500 0.008 0.000 0.759 7 K HN 0.242 nan 8.250 nan 0.000 0.469 8 A N -0.518 122.307 122.820 0.008 0.000 2.308 8 A HA 0.448 4.774 4.320 0.010 0.000 0.217 8 A C 0.619 178.216 177.584 0.023 0.000 1.216 8 A CA 0.251 52.303 52.037 0.025 0.000 0.864 8 A CB -0.076 18.950 19.000 0.044 0.000 0.902 8 A HN 0.212 nan 8.150 nan 0.000 0.499 9 A N 0.563 123.392 122.820 0.015 0.000 2.410 9 A HA 0.416 4.742 4.320 0.010 0.000 0.292 9 A C 1.138 178.729 177.584 0.012 0.000 1.232 9 A CA -0.467 51.581 52.037 0.019 0.000 0.893 9 A CB -0.088 18.922 19.000 0.017 0.000 1.131 9 A HN 0.462 nan 8.150 nan 0.000 0.530 10 R N 1.271 121.776 120.500 0.008 0.000 2.153 10 R HA 0.003 4.349 4.340 0.010 0.000 0.218 10 R C 0.336 176.638 176.300 0.003 0.000 1.072 10 R CA 1.433 57.537 56.100 0.007 0.000 0.990 10 R CB -0.061 30.242 30.300 0.005 0.000 0.889 10 R HN 0.880 nan 8.270 nan 0.000 0.452 11 K N -0.325 120.075 120.400 0.000 0.000 2.555 11 K HA 0.438 4.764 4.320 0.010 0.000 0.279 11 K C -1.242 175.358 176.600 0.000 0.000 0.986 11 K CA -0.744 55.541 56.287 -0.002 0.000 0.880 11 K CB 1.576 34.069 32.500 -0.011 0.000 1.474 11 K HN -0.164 nan 8.250 nan 0.000 0.433 12 I N 2.602 123.173 120.570 0.003 0.000 2.439 12 I HA 0.395 4.571 4.170 0.010 0.000 0.285 12 I C -0.758 175.352 176.117 -0.013 0.000 1.021 12 I CA -0.916 60.387 61.300 0.005 0.000 1.091 12 I CB 1.455 39.471 38.000 0.026 0.000 1.242 12 I HN 0.522 nan 8.210 nan 0.000 0.439 13 I N 4.258 124.801 120.570 -0.045 0.000 2.603 13 I HA 0.703 4.879 4.170 0.010 0.000 0.300 13 I C -0.635 175.391 176.117 -0.152 0.000 1.017 13 I CA -0.587 60.661 61.300 -0.087 0.000 1.098 13 I CB 1.886 39.836 38.000 -0.084 0.000 1.279 13 I HN 0.438 nan 8.210 nan 0.000 0.437 14 C N 5.027 124.110 119.300 -0.361 0.000 2.712 14 C HA 0.651 5.117 4.460 0.010 0.000 0.308 14 C C -0.135 174.465 174.990 -0.650 0.000 1.201 14 C CA -0.740 57.936 59.018 -0.571 0.000 1.554 14 C CB 1.743 28.912 27.740 -0.952 0.000 2.117 14 C HN 0.782 nan 8.230 nan 0.000 0.480 15 I N 1.671 121.958 120.570 -0.470 0.000 2.460 15 I HA 0.681 4.856 4.170 0.010 0.000 0.298 15 I C 0.515 176.295 176.117 -0.562 0.000 0.989 15 I CA 0.338 61.233 61.300 -0.675 0.000 1.173 15 I CB 1.540 39.236 38.000 -0.506 0.000 1.338 15 I HN 0.878 nan 8.210 nan 0.000 0.456 16 G N 4.342 112.598 108.800 -0.906 0.000 2.552 16 G HA2 0.402 4.368 3.960 0.010 0.000 0.318 16 G HA3 0.402 4.368 3.960 0.010 0.000 0.318 16 G C -0.679 173.925 174.900 -0.494 0.000 1.240 16 G CA -0.980 43.729 45.100 -0.651 0.000 1.002 16 G HN 0.740 nan 8.290 nan 0.000 0.493 17 R N -0.290 120.155 120.500 -0.091 0.000 2.181 17 R HA -0.218 4.128 4.340 0.010 0.000 0.216 17 R C 0.287 176.583 176.300 -0.006 0.000 0.717 17 R CA 0.861 56.985 56.100 0.040 0.000 0.506 17 R CB -1.049 29.345 30.300 0.156 0.000 1.447 17 R HN 0.654 nan 8.270 nan 0.000 0.546 18 N N 0.542 119.280 118.700 0.063 0.000 2.291 18 N HA 0.069 4.815 4.740 0.010 0.000 0.244 18 N C -1.158 174.387 175.510 0.057 0.000 1.216 18 N CA -0.124 52.959 53.050 0.056 0.000 0.879 18 N CB 0.574 39.062 38.487 0.002 0.000 1.167 18 N HN 0.206 nan 8.380 nan 0.000 0.515 19 Y N 0.412 120.697 120.300 -0.026 0.000 2.442 19 Y HA 0.502 5.057 4.550 0.009 0.000 0.344 19 Y C -0.040 175.838 175.900 -0.037 0.000 0.976 19 Y CA -0.959 57.123 58.100 -0.030 0.000 1.040 19 Y CB 1.759 40.200 38.460 -0.031 0.000 1.228 19 Y HN -0.047 nan 8.280 nan 0.000 0.451 20 A N 1.576 124.425 122.820 0.049 0.000 2.462 20 A HA 0.538 4.864 4.320 0.010 0.000 0.243 20 A C 0.696 178.280 177.584 -0.000 0.000 1.076 20 A CA 0.492 52.538 52.037 0.014 0.000 0.773 20 A CB 0.143 19.137 19.000 -0.010 0.000 1.010 20 A HN 1.022 nan 8.150 nan 0.000 0.493 21 A N 1.861 124.624 122.820 -0.095 0.000 2.324 21 A HA 0.388 4.714 4.320 0.010 0.000 0.220 21 A C 0.465 177.702 177.584 -0.578 0.000 1.209 21 A CA 0.276 52.133 52.037 -0.300 0.000 0.918 21 A CB 0.159 18.940 19.000 -0.365 0.000 0.959 21 A HN 0.818 nan 8.150 nan 0.000 0.507 22 H N -1.467 117.619 119.070 0.027 0.000 2.865 22 H HA 0.264 4.826 4.556 0.010 0.000 0.362 22 H C 0.783 176.118 175.328 0.012 0.000 1.114 22 H CA -0.719 55.339 56.048 0.018 0.000 1.208 22 H CB 1.459 31.230 29.762 0.015 0.000 1.727 22 H HN 0.086 nan 8.280 nan 0.000 0.534 23 I N 1.596 122.246 120.570 0.134 0.000 2.147 23 I HA -0.420 3.756 4.170 0.010 0.000 0.245 23 I C 2.179 178.329 176.117 0.054 0.000 1.059 23 I CA 1.707 63.048 61.300 0.069 0.000 1.320 23 I CB 0.103 38.136 38.000 0.054 0.000 1.021 23 I HN 0.409 nan 8.210 nan 0.000 0.415 24 K N 1.316 121.756 120.400 0.066 0.000 2.107 24 K HA -0.267 4.059 4.320 0.010 0.000 0.211 24 K C 1.726 178.343 176.600 0.029 0.000 1.049 24 K CA 2.389 58.701 56.287 0.041 0.000 0.927 24 K CB -0.325 32.199 32.500 0.041 0.000 0.714 24 K HN 0.676 nan 8.250 nan 0.000 0.452 25 E N -0.134 120.088 120.200 0.036 0.000 2.427 25 E HA -0.095 4.261 4.350 0.010 0.000 0.196 25 E C 1.605 178.196 176.600 -0.014 0.000 1.028 25 E CA 0.459 56.866 56.400 0.011 0.000 0.864 25 E CB -0.163 29.546 29.700 0.015 0.000 0.813 25 E HN 0.279 nan 8.360 nan 0.000 0.514 26 L N 1.907 123.126 121.223 -0.008 0.000 2.456 26 L HA -0.101 4.245 4.340 0.010 0.000 0.224 26 L C 1.359 178.214 176.870 -0.025 0.000 1.148 26 L CA 0.849 55.675 54.840 -0.023 0.000 0.825 26 L CB -0.774 41.278 42.059 -0.012 0.000 0.937 26 L HN 0.330 nan 8.230 nan 0.000 0.450 27 N N -0.844 117.846 118.700 -0.018 0.000 2.671 27 N HA 0.236 4.982 4.740 0.010 0.000 0.303 27 N C -0.178 175.317 175.510 -0.024 0.000 1.351 27 N CA 0.213 53.252 53.050 -0.018 0.000 0.991 27 N CB 0.083 38.564 38.487 -0.010 0.000 1.307 27 N HN 0.258 nan 8.380 nan 0.000 0.512 34 P HA 0.804 nan 4.420 nan 0.000 0.293 34 P C -0.898 176.214 177.300 -0.313 0.000 1.291 34 P CA -0.468 62.375 63.100 -0.428 0.000 0.867 34 P CB 0.893 32.044 31.700 -0.915 0.000 1.074 35 F N 0.160 119.809 119.950 -0.503 0.000 2.579 35 F HA 0.800 5.333 4.527 0.011 0.000 0.324 35 F C -1.257 174.112 175.800 -0.718 0.000 1.058 35 F CA -1.337 56.433 58.000 -0.382 0.000 0.944 35 F CB 1.187 40.070 39.000 -0.194 0.000 1.245 35 F HN 0.053 nan 8.300 nan 0.000 0.477 36 F N 1.436 121.447 119.950 0.101 0.000 2.603 36 F HA 0.777 5.309 4.527 0.009 0.000 0.317 36 F C -0.814 175.019 175.800 0.054 0.000 1.066 36 F CA -1.273 56.681 58.000 -0.078 0.000 0.941 36 F CB 2.243 41.159 39.000 -0.140 0.000 1.291 36 F HN 0.607 nan 8.300 nan 0.000 0.472 37 F N -0.498 119.547 119.950 0.158 0.000 2.645 37 F HA 0.835 5.368 4.527 0.010 0.000 0.310 37 F C -2.041 173.814 175.800 0.092 0.000 1.102 37 F CA -1.486 56.558 58.000 0.073 0.000 0.952 37 F CB 0.954 39.981 39.000 0.045 0.000 1.326 37 F HN 0.282 nan 8.300 nan 0.000 0.456 38 L N 1.768 123.158 121.223 0.278 0.000 2.358 38 L HA 0.650 4.996 4.340 0.010 0.000 0.268 38 L C -0.372 176.649 176.870 0.251 0.000 1.032 38 L CA -1.061 53.879 54.840 0.168 0.000 0.805 38 L CB 1.826 43.939 42.059 0.090 0.000 1.253 38 L HN 0.664 nan 8.230 nan 0.000 0.452 39 K N 1.664 122.156 120.400 0.153 0.000 2.468 39 K HA 0.447 4.773 4.320 0.010 0.000 0.252 39 K C -2.610 174.020 176.600 0.050 0.000 0.932 39 K CA -1.603 54.768 56.287 0.139 0.000 0.794 39 K CB 2.705 35.303 32.500 0.163 0.000 1.241 39 K HN 0.288 nan 8.250 nan 0.000 0.428 40 P HA 0.022 nan 4.420 nan 0.000 0.279 40 P C 0.555 177.805 177.300 -0.084 0.000 1.239 40 P CA -0.176 62.894 63.100 -0.050 0.000 0.789 40 P CB 0.964 32.608 31.700 -0.094 0.000 0.933 41 T N -1.694 112.813 114.554 -0.077 0.000 2.977 41 T HA -0.131 4.224 4.350 0.010 0.000 0.271 41 T C 1.547 176.107 174.700 -0.233 0.000 1.105 41 T CA 1.340 63.390 62.100 -0.083 0.000 1.116 41 T CB -1.050 67.805 68.868 -0.022 0.000 0.878 41 T HN 0.480 nan 8.240 nan 0.000 0.509 42 S N 1.818 117.279 115.700 -0.398 0.000 2.555 42 S HA -0.021 4.455 4.470 0.010 0.000 0.230 42 S C 1.945 175.946 174.600 -0.998 0.000 0.978 42 S CA 0.515 58.070 58.200 -1.075 0.000 0.934 42 S CB -0.668 62.103 63.200 -0.716 0.000 0.766 42 S HN 0.719 nan 8.310 nan 0.000 0.533 43 S N 0.523 115.972 115.700 -0.418 0.000 2.575 43 S HA 0.354 4.830 4.470 0.010 0.000 0.215 43 S C 0.462 175.014 174.600 -0.080 0.000 0.966 43 S CA -0.681 57.408 58.200 -0.186 0.000 0.911 43 S CB -0.666 62.519 63.200 -0.026 0.000 0.780 43 S HN 0.517 nan 8.310 nan 0.000 0.514 44 I N 1.786 122.291 120.570 -0.108 0.000 2.634 44 I HA 0.371 4.547 4.170 0.010 0.000 0.284 44 I C -0.155 176.027 176.117 0.109 0.000 1.124 44 I CA -0.367 60.947 61.300 0.023 0.000 1.417 44 I CB 1.355 39.386 38.000 0.052 0.000 1.396 44 I HN 0.098 nan 8.210 nan 0.000 0.571 45 V N 5.135 125.118 119.914 0.116 0.000 2.924 45 V HA 0.510 4.636 4.120 0.010 0.000 0.300 45 V C -0.336 175.910 176.094 0.254 0.000 1.227 45 V CA -0.201 62.196 62.300 0.162 0.000 0.954 45 V CB 2.545 34.435 31.823 0.111 0.000 1.055 45 V HN 0.943 nan 8.190 nan 0.000 0.429 46 T N 4.166 118.875 114.554 0.257 0.000 2.940 46 T HA 0.765 5.121 4.350 0.010 0.000 0.288 46 T C -2.986 171.831 174.700 0.195 0.000 1.045 46 T CA -2.401 59.877 62.100 0.297 0.000 1.018 46 T CB 1.826 70.671 68.868 -0.038 0.000 1.151 46 T HN 0.512 nan 8.240 nan 0.000 0.529 47 P HA 0.141 nan 4.420 nan 0.000 0.266 47 P C 1.001 178.173 177.300 -0.214 0.000 1.193 47 P CA -0.181 62.653 63.100 -0.443 0.000 0.770 47 P CB 0.311 31.767 31.700 -0.406 0.000 0.836 48 L N 1.456 122.563 121.223 -0.193 0.000 2.261 48 L HA -0.186 4.160 4.340 0.010 0.000 0.216 48 L C 1.525 178.337 176.870 -0.097 0.000 1.114 48 L CA 1.936 56.711 54.840 -0.109 0.000 0.777 48 L CB -0.639 41.368 42.059 -0.086 0.000 0.910 48 L HN 0.450 nan 8.230 nan 0.000 0.440 49 S N -2.673 112.962 115.700 -0.108 0.000 2.574 49 S HA 0.079 4.555 4.470 0.010 0.000 0.242 49 S C 1.526 176.081 174.600 -0.074 0.000 0.982 49 S CA 0.014 58.169 58.200 -0.074 0.000 0.977 49 S CB 0.267 63.434 63.200 -0.055 0.000 0.814 49 S HN 0.367 nan 8.310 nan 0.000 0.464 50 S N 0.662 116.280 115.700 -0.137 0.000 2.414 50 S HA 0.101 4.576 4.470 0.010 0.000 0.227 50 S C 1.005 175.484 174.600 -0.201 0.000 1.022 50 S CA 0.366 58.431 58.200 -0.225 0.000 0.958 50 S CB -0.310 62.546 63.200 -0.573 0.000 0.797 50 S HN 0.472 nan 8.310 nan 0.000 0.493 59 A N 0.037 122.854 122.820 -0.004 0.000 2.304 59 A HA 0.654 4.980 4.320 0.010 0.000 0.314 59 A C 0.180 177.756 177.584 -0.013 0.000 1.187 59 A CA 0.596 52.630 52.037 -0.005 0.000 0.810 59 A CB 0.585 19.583 19.000 -0.004 0.000 1.183 59 A HN 0.613 nan 8.150 nan 0.000 0.487 60 N N -0.129 118.557 118.700 -0.023 0.000 2.863 60 N HA -0.175 4.571 4.740 0.010 0.000 0.245 60 N C 0.153 175.627 175.510 -0.061 0.000 1.001 60 N CA 1.473 54.493 53.050 -0.050 0.000 0.901 60 N CB -1.057 37.410 38.487 -0.034 0.000 1.124 60 N HN 0.825 nan 8.380 nan 0.000 0.582 61 S N -0.661 115.020 115.700 -0.032 0.000 2.499 61 S HA 0.373 4.849 4.470 0.010 0.000 0.275 61 S C 1.363 175.968 174.600 0.009 0.000 1.257 61 S CA 0.345 58.541 58.200 -0.008 0.000 1.050 61 S CB 0.758 63.959 63.200 0.002 0.000 0.937 61 S HN 0.306 nan 8.310 nan 0.000 0.490 62 T N 2.493 117.061 114.554 0.023 0.000 3.086 62 T HA 0.309 4.665 4.350 0.010 0.000 0.250 62 T C -0.217 174.709 174.700 0.377 0.000 1.074 62 T CA -0.234 61.937 62.100 0.117 0.000 0.988 62 T CB -0.470 68.376 68.868 -0.037 0.000 0.988 62 T HN 0.544 nan 8.240 nan 0.000 0.530 63 F N 1.274 121.280 119.950 0.093 0.000 2.683 63 F HA 0.391 4.924 4.527 0.009 0.000 0.333 63 F C -0.850 174.977 175.800 0.045 0.000 1.160 63 F CA -1.348 56.701 58.000 0.081 0.000 1.099 63 F CB 1.038 40.076 39.000 0.063 0.000 1.344 63 F HN -0.050 nan 8.300 nan 0.000 0.534 64 N N 3.815 122.118 118.700 -0.662 0.000 2.299 64 N HA 0.437 5.183 4.740 0.010 0.000 0.246 64 N C 0.157 175.278 175.510 -0.649 0.000 1.254 64 N CA 0.556 53.314 53.050 -0.486 0.000 0.879 64 N CB 0.709 39.062 38.487 -0.224 0.000 1.214 64 N HN 1.119 nan 8.380 nan 0.000 0.510 65 G N 0.993 108.978 108.800 -1.358 0.000 2.663 65 G HA2 -0.147 3.819 3.960 0.010 0.000 0.686 65 G HA3 -0.147 3.819 3.960 0.010 0.000 0.686 65 G C -0.914 173.736 174.900 -0.416 0.000 1.288 65 G CA -0.785 43.880 45.100 -0.725 0.000 0.836 65 G HN 0.118 nan 8.290 nan 0.000 0.584 66 L N 0.908 122.062 121.223 -0.115 0.000 2.421 66 L HA 0.417 4.763 4.340 0.010 0.000 0.263 66 L C 0.843 177.683 176.870 -0.049 0.000 1.122 66 L CA -1.248 53.572 54.840 -0.034 0.000 0.804 66 L CB 0.751 42.834 42.059 0.040 0.000 1.150 66 L HN 0.606 nan 8.230 nan 0.000 0.457 67 N N 0.449 119.126 118.700 -0.037 0.000 2.379 67 N HA 0.018 4.764 4.740 0.010 0.000 0.260 67 N C 0.615 176.119 175.510 -0.011 0.000 1.254 67 N CA -0.355 52.676 53.050 -0.031 0.000 0.958 67 N CB 0.730 39.197 38.487 -0.033 0.000 1.208 67 N HN 0.582 nan 8.380 nan 0.000 0.532 68 E N -0.192 120.004 120.200 -0.006 0.000 2.401 68 E HA -0.195 4.160 4.350 0.010 0.000 0.199 68 E C 0.148 176.760 176.600 0.020 0.000 1.023 68 E CA 0.797 57.201 56.400 0.007 0.000 0.859 68 E CB 0.196 29.900 29.700 0.007 0.000 0.780 68 E HN 0.359 nan 8.360 nan 0.000 0.523 69 D N -1.075 119.335 120.400 0.017 0.000 2.149 69 D HA -0.061 4.585 4.640 0.010 0.000 0.201 69 D C 1.371 177.708 176.300 0.062 0.000 0.972 69 D CA 1.487 55.508 54.000 0.036 0.000 0.835 69 D CB 0.138 40.941 40.800 0.006 0.000 0.966 69 D HN 0.381 nan 8.370 nan 0.000 0.476 70 G N -0.534 108.286 108.800 0.032 0.000 2.195 70 G HA2 -0.235 3.731 3.960 0.010 0.000 0.224 70 G HA3 -0.235 3.731 3.960 0.010 0.000 0.224 70 G C 0.624 175.539 174.900 0.025 0.000 0.990 70 G CA 0.702 45.822 45.100 0.033 0.000 0.639 70 G HN 0.566 nan 8.290 nan 0.000 0.514 71 T N -1.771 112.766 114.554 -0.028 0.000 2.874 71 T HA 0.593 4.949 4.350 0.010 0.000 0.281 71 T C 0.039 174.702 174.700 -0.063 0.000 0.994 71 T CA 0.209 62.227 62.100 -0.138 0.000 1.015 71 T CB 1.986 70.684 68.868 -0.284 0.000 1.028 71 T HN 0.749 nan 8.240 nan 0.000 0.523 72 N N 1.044 119.713 118.700 -0.052 0.000 2.732 72 N HA 0.319 5.065 4.740 0.010 0.000 0.230 72 N C -3.260 172.262 175.510 0.020 0.000 1.487 72 N CA -1.345 51.717 53.050 0.019 0.000 0.765 72 N CB 0.785 39.354 38.487 0.136 0.000 1.384 72 N HN 0.311 nan 8.380 nan 0.000 0.530 73 P HA 0.339 nan 4.420 nan 0.000 0.264 73 P C 0.190 177.494 177.300 0.006 0.000 1.193 73 P CA 0.463 63.541 63.100 -0.037 0.000 0.763 73 P CB 0.884 32.543 31.700 -0.067 0.000 0.810 74 G N 3.255 112.066 108.800 0.018 0.000 2.322 74 G HA2 0.396 4.362 3.960 0.010 0.000 0.295 74 G HA3 0.396 4.362 3.960 0.010 0.000 0.295 74 G C -3.387 171.487 174.900 -0.044 0.000 1.369 74 G CA -0.815 44.272 45.100 -0.022 0.000 0.821 74 G HN 0.267 nan 8.290 nan 0.000 0.536 75 P HA 0.560 nan 4.420 nan 0.000 0.284 75 P C -0.441 176.644 177.300 -0.358 0.000 1.292 75 P CA -0.624 62.326 63.100 -0.250 0.000 0.800 75 P CB 1.591 33.080 31.700 -0.352 0.000 1.188 76 I N 0.662 121.120 120.570 -0.187 0.000 2.312 76 I HA 0.213 4.389 4.170 0.010 0.000 0.291 76 I C 0.166 176.239 176.117 -0.073 0.000 1.031 76 I CA -0.501 60.735 61.300 -0.106 0.000 1.293 76 I CB -0.132 37.842 38.000 -0.044 0.000 1.403 76 I HN 0.148 nan 8.210 nan 0.000 0.484 77 F N 7.131 127.168 119.950 0.145 0.000 2.413 77 F HA 0.370 4.904 4.527 0.011 0.000 0.359 77 F C 0.506 176.384 175.800 0.129 0.000 1.122 77 F CA -0.568 57.501 58.000 0.114 0.000 1.160 77 F CB 0.612 39.665 39.000 0.088 0.000 1.146 77 F HN 0.261 nan 8.300 nan 0.000 0.514 78 I N 6.408 127.155 120.570 0.295 0.000 2.312 78 I HA 0.223 4.399 4.170 0.010 0.000 0.291 78 I C -2.196 173.976 176.117 0.093 0.000 1.031 78 I CA -2.153 59.256 61.300 0.181 0.000 1.293 78 I CB 0.943 39.017 38.000 0.123 0.000 1.403 78 I HN 0.248 nan 8.210 nan 0.000 0.484 79 P HA 0.059 nan 4.420 nan 0.000 0.269 79 P C -0.471 176.879 177.300 0.084 0.000 1.209 79 P CA -0.371 62.722 63.100 -0.013 0.000 0.776 79 P CB 0.409 31.920 31.700 -0.315 0.000 0.876 80 R N 2.008 122.591 120.500 0.138 0.000 2.570 80 R HA 0.207 4.553 4.340 0.010 0.000 0.277 80 R C 1.668 178.027 176.300 0.099 0.000 1.039 80 R CA 1.137 57.288 56.100 0.085 0.000 1.065 80 R CB -1.082 29.245 30.300 0.044 0.000 0.964 80 R HN 0.916 nan 8.270 nan 0.000 0.428 81 G N 1.048 109.900 108.800 0.087 0.000 2.189 81 G HA2 -0.289 3.677 3.960 0.010 0.000 0.267 81 G HA3 -0.289 3.677 3.960 0.010 0.000 0.267 81 G C 0.164 175.193 174.900 0.215 0.000 0.975 81 G CA 0.413 45.596 45.100 0.139 0.000 0.644 81 G HN 0.439 nan 8.290 nan 0.000 0.537 82 V N 0.842 120.827 119.914 0.119 0.000 2.539 82 V HA 0.497 4.623 4.120 0.010 0.000 0.292 82 V C 0.445 176.520 176.094 -0.032 0.000 1.045 82 V CA -0.419 61.880 62.300 -0.003 0.000 0.945 82 V CB 1.725 33.479 31.823 -0.115 0.000 0.993 82 V HN 0.268 nan 8.190 nan 0.000 0.464 83 K N 3.455 123.798 120.400 -0.095 0.000 2.293 83 K HA 0.585 4.911 4.320 0.010 0.000 0.267 83 K C -1.214 175.288 176.600 -0.163 0.000 1.010 83 K CA -0.496 55.736 56.287 -0.092 0.000 0.875 83 K CB 1.900 34.339 32.500 -0.103 0.000 1.106 83 K HN 0.417 nan 8.250 nan 0.000 0.450 84 V N 3.648 123.507 119.914 -0.091 0.000 2.427 84 V HA 0.222 4.348 4.120 0.010 0.000 0.286 84 V C -0.220 175.872 176.094 -0.004 0.000 1.034 84 V CA -0.680 61.534 62.300 -0.143 0.000 0.893 84 V CB 0.940 32.655 31.823 -0.180 0.000 0.982 84 V HN 0.737 nan 8.190 nan 0.000 0.452 85 H N 3.013 121.933 119.070 -0.250 0.000 2.466 85 H HA 0.480 5.042 4.556 0.010 0.000 0.338 85 H C -0.585 174.571 175.328 -0.287 0.000 1.091 85 H CA -0.859 55.017 56.048 -0.287 0.000 1.207 85 H CB 1.528 31.126 29.762 -0.273 0.000 1.466 85 H HN 0.919 nan 8.280 nan 0.000 0.493 86 H N 0.247 119.277 119.070 -0.068 0.000 2.511 86 H HA 0.358 4.920 4.556 0.011 0.000 0.346 86 H C -0.789 174.482 175.328 -0.095 0.000 1.128 86 H CA -0.796 55.184 56.048 -0.113 0.000 1.342 86 H CB 0.995 30.690 29.762 -0.112 0.000 1.470 86 H HN 0.555 nan 8.280 nan 0.000 0.546 87 E N 2.825 123.056 120.200 0.052 0.000 2.409 87 E HA 0.179 4.535 4.350 0.010 0.000 0.259 87 E C -1.004 175.596 176.600 -0.001 0.000 0.932 87 E CA -0.793 55.615 56.400 0.013 0.000 0.809 87 E CB 1.900 31.598 29.700 -0.004 0.000 1.341 87 E HN 0.519 nan 8.360 nan 0.000 0.405 88 I N 2.453 123.014 120.570 -0.014 0.000 2.496 88 I HA 0.088 4.264 4.170 0.010 0.000 0.285 88 I C -0.374 175.690 176.117 -0.088 0.000 1.080 88 I CA 0.611 61.879 61.300 -0.054 0.000 1.404 88 I CB 0.272 38.229 38.000 -0.072 0.000 1.403 88 I HN 0.449 nan 8.210 nan 0.000 0.539 89 E N 5.651 125.815 120.200 -0.060 0.000 2.413 89 E HA 0.361 4.717 4.350 0.010 0.000 0.277 89 E C -1.706 174.865 176.600 -0.048 0.000 0.958 89 E CA -1.095 55.273 56.400 -0.053 0.000 0.779 89 E CB 2.132 31.820 29.700 -0.020 0.000 1.278 89 E HN 0.483 nan 8.360 nan 0.000 0.456 90 L N 1.681 122.875 121.223 -0.049 0.000 2.290 90 L HA 0.585 4.930 4.340 0.010 0.000 0.284 90 L C -0.951 175.852 176.870 -0.111 0.000 1.078 90 L CA 0.026 54.791 54.840 -0.124 0.000 0.815 90 L CB 0.825 42.772 42.059 -0.185 0.000 1.162 90 L HN 0.644 nan 8.230 nan 0.000 0.435 91 A N 6.427 129.174 122.820 -0.122 0.000 2.330 91 A HA 0.721 5.047 4.320 0.010 0.000 0.327 91 A C -0.972 176.542 177.584 -0.117 0.000 1.155 91 A CA -0.657 51.332 52.037 -0.080 0.000 0.803 91 A CB 0.620 19.610 19.000 -0.017 0.000 1.208 91 A HN 0.728 nan 8.150 nan 0.000 0.477 92 L N 2.178 123.351 121.223 -0.084 0.000 2.309 92 L HA 0.472 4.818 4.340 0.010 0.000 0.282 92 L C -0.983 175.860 176.870 -0.046 0.000 1.036 92 L CA -0.690 54.102 54.840 -0.079 0.000 0.806 92 L CB 1.497 43.522 42.059 -0.057 0.000 1.220 92 L HN 0.525 nan 8.230 nan 0.000 0.429 93 I N 3.181 123.717 120.570 -0.056 0.000 2.347 93 I HA 0.182 4.358 4.170 0.010 0.000 0.283 93 I C 0.182 176.278 176.117 -0.033 0.000 1.058 93 I CA -0.244 61.035 61.300 -0.034 0.000 1.202 93 I CB 1.299 39.245 38.000 -0.090 0.000 1.386 93 I HN 0.177 nan 8.210 nan 0.000 0.475 94 V N 5.070 124.968 119.914 -0.026 0.000 2.788 94 V HA 0.053 4.179 4.120 0.010 0.000 0.307 94 V C 1.240 177.301 176.094 -0.055 0.000 1.069 94 V CA 0.762 63.037 62.300 -0.042 0.000 1.173 94 V CB 1.062 32.855 31.823 -0.051 0.000 0.925 94 V HN 0.928 nan 8.190 nan 0.000 0.492 95 S N 2.056 117.718 115.700 -0.064 0.000 2.666 95 S HA 0.294 4.770 4.470 0.010 0.000 0.239 95 S C 0.111 174.659 174.600 -0.085 0.000 1.031 95 S CA -0.431 57.727 58.200 -0.070 0.000 1.015 95 S CB 0.082 63.241 63.200 -0.068 0.000 0.981 95 S HN 0.876 nan 8.310 nan 0.000 0.547 96 K N -0.004 120.333 120.400 -0.105 0.000 2.533 96 K HA 0.386 4.712 4.320 0.010 0.000 0.284 96 K C -1.524 174.970 176.600 -0.177 0.000 1.025 96 K CA -0.940 55.276 56.287 -0.118 0.000 0.900 96 K CB 0.427 32.918 32.500 -0.015 0.000 1.519 96 K HN 0.088 nan 8.250 nan 0.000 0.432 97 H N 1.188 120.255 119.070 -0.005 0.000 2.819 97 H HA 0.235 4.797 4.556 0.010 0.000 0.303 97 H C -0.587 174.734 175.328 -0.011 0.000 1.058 97 H CA 0.072 56.114 56.048 -0.009 0.000 1.471 97 H CB 0.456 30.213 29.762 -0.009 0.000 1.480 97 H HN 0.265 nan 8.280 nan 0.000 0.517 98 L N 3.050 124.308 121.223 0.059 0.000 2.342 98 L HA 0.254 4.600 4.340 0.010 0.000 0.276 98 L C 0.081 176.959 176.870 0.014 0.000 0.997 98 L CA -0.358 54.499 54.840 0.028 0.000 0.838 98 L CB 1.658 43.715 42.059 -0.003 0.000 1.224 98 L HN 0.393 nan 8.230 nan 0.000 0.416 99 S N 3.509 119.217 115.700 0.014 0.000 2.733 99 S HA 0.395 4.871 4.470 0.010 0.000 0.294 99 S C -0.156 174.434 174.600 -0.017 0.000 1.149 99 S CA -0.548 57.648 58.200 -0.007 0.000 1.034 99 S CB 0.594 63.796 63.200 0.005 0.000 1.015 99 S HN 0.720 nan 8.310 nan 0.000 0.486 100 N N 1.630 120.308 118.700 -0.037 0.000 2.740 100 N HA -0.125 4.621 4.740 0.010 0.000 0.248 100 N C -0.348 175.151 175.510 -0.018 0.000 1.062 100 N CA 0.713 53.741 53.050 -0.035 0.000 0.704 100 N CB -1.563 36.907 38.487 -0.028 0.000 0.968 100 N HN 0.439 nan 8.380 nan 0.000 0.547 101 V N 1.046 120.952 119.914 -0.014 0.000 2.572 101 V HA 0.039 4.165 4.120 0.010 0.000 0.291 101 V C 2.111 178.213 176.094 0.013 0.000 1.039 101 V CA 0.812 63.115 62.300 0.006 0.000 1.055 101 V CB 1.311 33.143 31.823 0.014 0.000 0.969 101 V HN 0.560 nan 8.190 nan 0.000 0.482 102 T N 1.944 116.511 114.554 0.021 0.000 2.978 102 T HA 0.101 4.457 4.350 0.010 0.000 0.262 102 T C 0.448 175.174 174.700 0.043 0.000 1.063 102 T CA 0.594 62.711 62.100 0.028 0.000 1.140 102 T CB 0.061 68.942 68.868 0.023 0.000 0.886 102 T HN 0.769 nan 8.240 nan 0.000 0.470 106 P HA -0.172 nan 4.420 nan 0.000 0.218 106 P C 0.240 177.501 177.300 -0.065 0.000 1.148 106 P CA 1.414 64.301 63.100 -0.354 0.000 0.822 106 P CB 0.268 31.759 31.700 -0.349 0.000 0.784 107 E N -0.246 119.924 120.200 -0.049 0.000 2.268 107 E HA -0.158 4.198 4.350 0.010 0.000 0.195 107 E C 1.560 178.207 176.600 0.077 0.000 0.995 107 E CA 0.898 57.310 56.400 0.020 0.000 0.836 107 E CB -0.674 29.026 29.700 -0.001 0.000 0.763 107 E HN 0.477 nan 8.360 nan 0.000 0.491 108 E N 0.054 120.294 120.200 0.067 0.000 2.442 108 E HA -0.022 4.334 4.350 0.010 0.000 0.195 108 E C 1.677 178.354 176.600 0.129 0.000 1.030 108 E CA 0.167 56.625 56.400 0.096 0.000 0.869 108 E CB 0.282 30.025 29.700 0.073 0.000 0.857 108 E HN 0.076 nan 8.360 nan 0.000 0.505 109 V N 0.916 120.919 119.914 0.148 0.000 2.295 109 V HA -0.303 3.823 4.120 0.010 0.000 0.246 109 V C 2.037 178.253 176.094 0.202 0.000 1.049 109 V CA 1.878 64.276 62.300 0.163 0.000 1.024 109 V CB -0.588 31.341 31.823 0.176 0.000 0.648 109 V HN 0.337 nan 8.190 nan 0.000 0.447 110 Y N 1.502 121.888 120.300 0.144 0.000 2.151 110 Y HA -0.260 4.296 4.550 0.009 0.000 0.284 110 Y C 2.236 178.205 175.900 0.115 0.000 1.166 110 Y CA 2.097 60.309 58.100 0.187 0.000 1.163 110 Y CB -0.203 38.366 38.460 0.182 0.000 0.974 110 Y HN 0.353 nan 8.280 nan 0.000 0.511 111 D N -1.225 119.286 120.400 0.185 0.000 2.349 111 D HA -0.020 4.626 4.640 0.010 0.000 0.224 111 D C 1.481 177.792 176.300 0.017 0.000 1.029 111 D CA 0.842 54.888 54.000 0.076 0.000 0.879 111 D CB 0.210 41.085 40.800 0.126 0.000 0.906 111 D HN 0.312 nan 8.370 nan 0.000 0.528 112 S N 0.199 115.913 115.700 0.023 0.000 2.524 112 S HA 0.165 4.640 4.470 0.010 0.000 0.215 112 S C 1.045 175.632 174.600 -0.022 0.000 0.986 112 S CA -0.333 57.872 58.200 0.008 0.000 0.911 112 S CB 0.714 63.934 63.200 0.033 0.000 0.805 112 S HN 0.350 nan 8.310 nan 0.000 0.501 113 I N -1.401 119.141 120.570 -0.046 0.000 3.002 113 I HA 0.604 4.780 4.170 0.010 0.000 0.310 113 I C 0.641 176.679 176.117 -0.130 0.000 1.087 113 I CA -0.911 60.353 61.300 -0.059 0.000 1.017 113 I CB 2.100 40.096 38.000 -0.006 0.000 1.226 113 I HN -0.032 nan 8.210 nan 0.000 0.443 114 S N 1.330 116.962 115.700 -0.112 0.000 2.511 114 S HA 0.692 5.168 4.470 0.010 0.000 0.214 114 S C 0.648 175.157 174.600 -0.153 0.000 0.997 114 S CA 0.192 58.304 58.200 -0.148 0.000 0.908 114 S CB 0.157 63.296 63.200 -0.102 0.000 0.803 114 S HN 1.466 nan 8.310 nan 0.000 0.504 115 G N 0.510 109.267 108.800 -0.072 0.000 2.333 115 G HA2 0.418 4.384 3.960 0.010 0.000 0.288 115 G HA3 0.418 4.384 3.960 0.010 0.000 0.288 115 G C -1.349 173.574 174.900 0.037 0.000 1.286 115 G CA -0.162 44.955 45.100 0.030 0.000 0.865 115 G HN 1.117 nan 8.290 nan 0.000 0.506 116 V N -3.186 116.743 119.914 0.024 0.000 3.141 116 V HA 1.059 5.185 4.120 0.010 0.000 0.312 116 V C 0.075 176.057 176.094 -0.186 0.000 1.157 116 V CA -0.201 62.018 62.300 -0.135 0.000 1.041 116 V CB 1.227 32.867 31.823 -0.304 0.000 1.071 116 V HN 2.673 nan 8.190 nan 0.000 0.441 117 A N 1.650 124.358 122.820 -0.187 0.000 2.566 117 A HA 0.884 5.210 4.320 0.010 0.000 0.292 117 A C -1.560 175.977 177.584 -0.079 0.000 1.112 117 A CA -0.706 51.253 52.037 -0.129 0.000 0.707 117 A CB 1.834 20.776 19.000 -0.097 0.000 1.302 117 A HN 1.669 nan 8.150 nan 0.000 0.409 118 L N 1.283 122.494 121.223 -0.019 0.000 2.265 118 L HA 0.789 5.135 4.340 0.010 0.000 0.289 118 L C 0.118 177.016 176.870 0.047 0.000 1.033 118 L CA 0.190 55.029 54.840 -0.002 0.000 0.814 118 L CB 0.717 42.785 42.059 0.014 0.000 1.203 118 L HN 1.131 nan 8.230 nan 0.000 0.423 119 A N 5.460 128.292 122.820 0.020 0.000 2.454 119 A HA 0.788 5.114 4.320 0.010 0.000 0.302 119 A C -1.470 176.107 177.584 -0.012 0.000 1.079 119 A CA -0.649 51.403 52.037 0.025 0.000 0.731 119 A CB 1.258 20.282 19.000 0.039 0.000 1.299 119 A HN 0.659 nan 8.150 nan 0.000 0.413 120 L N 1.321 122.515 121.223 -0.049 0.000 2.296 120 L HA 0.361 4.707 4.340 0.010 0.000 0.286 120 L C -0.787 176.053 176.870 -0.049 0.000 1.023 120 L CA -0.571 54.226 54.840 -0.073 0.000 0.812 120 L CB 1.723 43.687 42.059 -0.158 0.000 1.223 120 L HN 0.786 nan 8.230 nan 0.000 0.421 121 D N 4.892 125.286 120.400 -0.011 0.000 2.500 121 D HA 0.271 4.917 4.640 0.010 0.000 0.219 121 D C -0.371 175.904 176.300 -0.041 0.000 1.137 121 D CA -0.233 53.789 54.000 0.037 0.000 0.946 121 D CB 0.303 41.178 40.800 0.124 0.000 1.022 121 D HN 0.244 nan 8.370 nan 0.000 0.518 122 L N 2.560 123.690 121.223 -0.156 0.000 2.380 122 L HA 0.359 4.705 4.340 0.010 0.000 0.273 122 L C 0.438 177.055 176.870 -0.422 0.000 1.138 122 L CA -0.080 54.512 54.840 -0.413 0.000 0.832 122 L CB 1.130 42.712 42.059 -0.796 0.000 1.124 122 L HN 0.254 nan 8.230 nan 0.000 0.454 123 T N 1.324 115.648 114.554 -0.384 0.000 2.893 123 T HA 0.481 4.837 4.350 0.010 0.000 0.293 123 T C -0.147 174.433 174.700 -0.200 0.000 1.027 123 T CA -0.580 61.399 62.100 -0.201 0.000 0.988 123 T CB 1.915 70.673 68.868 -0.183 0.000 1.043 123 T HN 0.629 nan 8.240 nan 0.000 0.461 124 A N 2.260 125.085 122.820 0.007 0.000 2.666 124 A HA 0.566 4.892 4.320 0.010 0.000 0.312 124 A C 1.782 179.205 177.584 -0.269 0.000 1.471 124 A CA -0.154 51.838 52.037 -0.075 0.000 1.134 124 A CB -0.448 18.591 19.000 0.065 0.000 1.129 124 A HN 1.042 nan 8.150 nan 0.000 0.539 125 R N 2.808 123.067 120.500 -0.400 0.000 2.096 125 R HA -0.255 4.091 4.340 0.010 0.000 0.240 125 R C 1.556 177.628 176.300 -0.379 0.000 1.139 125 R CA 2.353 58.158 56.100 -0.493 0.000 0.952 125 R CB -1.440 28.342 30.300 -0.862 0.000 0.854 125 R HN 0.937 nan 8.270 nan 0.000 0.436 126 N N 0.632 119.128 118.700 -0.339 0.000 2.331 126 N HA -0.065 4.681 4.740 0.010 0.000 0.180 126 N C 1.650 176.926 175.510 -0.391 0.000 1.019 126 N CA 1.769 54.664 53.050 -0.258 0.000 0.881 126 N CB -0.631 37.791 38.487 -0.108 0.000 0.972 126 N HN 0.312 nan 8.380 nan 0.000 0.435 127 V N 0.798 120.344 119.914 -0.614 0.000 2.453 127 V HA -0.126 4.000 4.120 0.010 0.000 0.247 127 V C 2.698 178.612 176.094 -0.300 0.000 1.048 127 V CA 1.558 63.496 62.300 -0.603 0.000 1.049 127 V CB -0.753 30.799 31.823 -0.450 0.000 0.672 127 V HN 0.383 nan 8.190 nan 0.000 0.457 128 Q N -0.294 119.300 119.800 -0.342 0.000 2.137 128 Q HA -0.200 4.146 4.340 0.010 0.000 0.198 128 Q C 1.867 177.634 176.000 -0.387 0.000 0.960 128 Q CA 1.494 57.028 55.803 -0.448 0.000 0.847 128 Q CB -0.009 28.361 28.738 -0.613 0.000 0.915 128 Q HN 0.592 nan 8.270 nan 0.000 0.448 129 D N 0.786 121.015 120.400 -0.285 0.000 2.104 129 D HA -0.215 4.431 4.640 0.010 0.000 0.194 129 D C 1.616 177.849 176.300 -0.111 0.000 0.994 129 D CA 1.364 55.252 54.000 -0.188 0.000 0.830 129 D CB -0.172 40.551 40.800 -0.128 0.000 0.959 129 D HN 0.451 nan 8.370 nan 0.000 0.452 130 E N 0.512 120.675 120.200 -0.060 0.000 2.077 130 E HA -0.177 4.179 4.350 0.010 0.000 0.193 130 E C 1.987 178.586 176.600 -0.001 0.000 0.989 130 E CA 1.139 57.550 56.400 0.018 0.000 0.800 130 E CB -0.002 29.779 29.700 0.134 0.000 0.746 130 E HN 0.170 nan 8.360 nan 0.000 0.452 131 A N 1.261 124.054 122.820 -0.045 0.000 1.902 131 A HA -0.218 4.108 4.320 0.010 0.000 0.217 131 A C 2.046 179.637 177.584 0.011 0.000 1.181 131 A CA 1.743 53.773 52.037 -0.011 0.000 0.623 131 A CB -0.398 18.577 19.000 -0.041 0.000 0.818 131 A HN 0.167 nan 8.150 nan 0.000 0.443 132 K N -0.082 120.283 120.400 -0.058 0.000 2.009 132 K HA -0.184 4.141 4.320 0.010 0.000 0.210 132 K C 2.132 178.741 176.600 0.016 0.000 1.049 132 K CA 1.871 58.158 56.287 -0.001 0.000 0.929 132 K CB -0.235 32.219 32.500 -0.077 0.000 0.714 132 K HN 0.439 nan 8.250 nan 0.000 0.440 133 K N 1.009 121.407 120.400 -0.004 0.000 2.032 133 K HA -0.161 4.165 4.320 0.010 0.000 0.209 133 K C 1.838 178.450 176.600 0.020 0.000 1.048 133 K CA 1.470 57.762 56.287 0.008 0.000 0.927 133 K CB -0.068 32.435 32.500 0.005 0.000 0.712 133 K HN 0.117 nan 8.250 nan 0.000 0.441 134 K N -0.204 120.212 120.400 0.027 0.000 2.487 134 K HA 0.029 4.355 4.320 0.010 0.000 0.192 134 K C 0.691 177.315 176.600 0.040 0.000 1.027 134 K CA 0.489 56.795 56.287 0.032 0.000 1.054 134 K CB 0.360 32.882 32.500 0.038 0.000 0.824 134 K HN 0.366 nan 8.250 nan 0.000 0.510 135 G N 2.074 110.905 108.800 0.050 0.000 2.273 135 G HA2 -0.266 3.700 3.960 0.010 0.000 0.280 135 G HA3 -0.266 3.700 3.960 0.010 0.000 0.280 135 G C -0.113 174.829 174.900 0.070 0.000 1.047 135 G CA 0.146 45.282 45.100 0.060 0.000 0.869 135 G HN 0.164 nan 8.290 nan 0.000 0.502 136 L N 0.210 121.488 121.223 0.091 0.000 2.331 136 L HA 0.592 4.938 4.340 0.010 0.000 0.268 136 L C -1.283 175.683 176.870 0.161 0.000 1.015 136 L CA -2.537 52.360 54.840 0.095 0.000 0.807 136 L CB 1.293 43.397 42.059 0.074 0.000 1.293 136 L HN -0.024 nan 8.230 nan 0.000 0.451 137 P HA -0.099 nan 4.420 nan 0.000 0.267 137 P C -0.538 176.936 177.300 0.291 0.000 1.200 137 P CA 0.002 63.203 63.100 0.167 0.000 0.772 137 P CB 0.468 32.218 31.700 0.083 0.000 0.855 138 W N 0.743 122.014 121.300 -0.048 0.000 3.139 138 W HA 0.037 4.702 4.660 0.009 0.000 0.260 138 W C 2.134 178.607 176.519 -0.077 0.000 1.312 138 W CA 0.284 57.577 57.345 -0.086 0.000 1.606 138 W CB -1.743 27.626 29.460 -0.151 0.000 1.118 138 W HN 0.278 nan 8.180 nan 0.000 0.675 139 T N 1.826 116.479 114.554 0.165 0.000 2.594 139 T HA -0.293 4.063 4.350 0.010 0.000 0.266 139 T C 1.718 176.395 174.700 -0.038 0.000 1.070 139 T CA 2.495 64.634 62.100 0.064 0.000 1.166 139 T CB -0.449 68.430 68.868 0.019 0.000 0.862 139 T HN -0.109 nan 8.240 nan 0.000 0.436 140 I N 1.585 122.085 120.570 -0.117 0.000 2.179 140 I HA -0.162 4.014 4.170 0.010 0.000 0.242 140 I C 2.731 178.693 176.117 -0.259 0.000 1.088 140 I CA 1.655 62.750 61.300 -0.342 0.000 1.357 140 I CB -0.853 36.944 38.000 -0.338 0.000 1.051 140 I HN 0.338 nan 8.210 nan 0.000 0.409 141 S N -0.229 115.457 115.700 -0.023 0.000 2.469 141 S HA -0.115 4.361 4.470 0.010 0.000 0.238 141 S C 1.727 176.461 174.600 0.224 0.000 0.998 141 S CA 0.917 59.191 58.200 0.124 0.000 0.957 141 S CB -0.198 62.954 63.200 -0.079 0.000 0.764 141 S HN 0.364 nan 8.310 nan 0.000 0.514 142 K N -0.081 120.414 120.400 0.159 0.000 2.402 142 K HA 0.279 4.605 4.320 0.010 0.000 0.203 142 K C 1.433 178.183 176.600 0.251 0.000 1.077 142 K CA 0.704 57.125 56.287 0.223 0.000 1.051 142 K CB 0.678 33.254 32.500 0.126 0.000 0.907 142 K HN 0.445 nan 8.250 nan 0.000 0.554 143 G N 0.244 109.089 108.800 0.076 0.000 3.192 143 G HA2 0.122 4.088 3.960 0.010 0.000 0.239 143 G HA3 0.122 4.088 3.960 0.010 0.000 0.239 143 G C 0.134 174.904 174.900 -0.216 0.000 1.084 143 G CA -0.364 44.708 45.100 -0.046 0.000 0.784 143 G HN -0.031 nan 8.290 nan 0.000 0.540 144 F N 2.305 121.949 119.950 -0.510 0.000 2.628 144 F HA 0.046 4.579 4.527 0.010 0.000 0.362 144 F C 0.885 176.351 175.800 -0.557 0.000 1.148 144 F CA -0.359 57.155 58.000 -0.810 0.000 1.352 144 F CB 0.503 38.500 39.000 -1.672 0.000 1.081 144 F HN 0.036 nan 8.300 nan 0.000 0.605 145 D N 1.286 121.601 120.400 -0.141 0.000 2.515 145 D HA -0.035 4.611 4.640 0.010 0.000 0.232 145 D C 1.276 177.640 176.300 0.107 0.000 1.157 145 D CA 1.636 55.619 54.000 -0.029 0.000 0.871 145 D CB 0.304 41.167 40.800 0.105 0.000 1.200 145 D HN 0.844 nan 8.370 nan 0.000 0.466 146 T N -2.102 112.536 114.554 0.140 0.000 6.885 146 T HA -0.272 4.084 4.350 0.010 0.000 0.286 146 T C 0.467 175.340 174.700 0.289 0.000 2.119 146 T CA 0.687 62.898 62.100 0.184 0.000 3.358 146 T CB -1.971 67.001 68.868 0.173 0.000 1.764 146 T HN 0.224 nan 8.240 nan 0.000 1.202 150 I N 0.708 121.366 120.570 0.147 0.000 2.827 150 I HA 0.603 4.779 4.170 0.010 0.000 0.298 150 I C -0.092 176.279 176.117 0.424 0.000 1.235 150 I CA -0.323 61.129 61.300 0.253 0.000 1.021 150 I CB 2.170 40.295 38.000 0.209 0.000 1.259 150 I HN 0.617 nan 8.210 nan 0.000 0.427 151 S N 5.398 121.293 115.700 0.326 0.000 2.652 151 S HA 0.780 5.256 4.470 0.010 0.000 0.267 151 S C 0.292 174.953 174.600 0.101 0.000 1.201 151 S CA -0.185 58.178 58.200 0.271 0.000 0.996 151 S CB 1.285 64.562 63.200 0.128 0.000 1.054 151 S HN 0.867 nan 8.310 nan 0.000 0.561 152 A N 0.129 122.760 122.820 -0.316 0.000 2.296 152 A HA 0.534 4.860 4.320 0.010 0.000 0.264 152 A C 0.206 177.600 177.584 -0.316 0.000 1.097 152 A CA -0.768 50.765 52.037 -0.839 0.000 0.811 152 A CB -0.233 18.228 19.000 -0.898 0.000 1.072 152 A HN 0.915 nan 8.150 nan 0.000 0.495 153 I N 0.488 120.857 120.570 -0.336 0.000 2.581 153 I HA 0.351 4.527 4.170 0.010 0.000 0.288 153 I C -0.750 175.226 176.117 -0.235 0.000 1.047 153 I CA -0.263 60.761 61.300 -0.461 0.000 1.374 153 I CB 1.114 38.696 38.000 -0.697 0.000 1.423 153 I HN 0.260 nan 8.210 nan 0.000 0.549 154 V N 7.163 126.976 119.914 -0.169 0.000 2.294 154 V HA 0.224 4.350 4.120 0.010 0.000 0.272 154 V C 0.272 176.354 176.094 -0.020 0.000 1.027 154 V CA -0.434 61.848 62.300 -0.030 0.000 0.823 154 V CB 0.791 32.666 31.823 0.086 0.000 1.030 154 V HN 0.817 nan 8.190 nan 0.000 0.457 155 S N 4.343 119.996 115.700 -0.078 0.000 2.568 155 S HA 0.059 4.535 4.470 0.010 0.000 0.282 155 S C 1.553 175.982 174.600 -0.285 0.000 1.338 155 S CA -0.344 57.770 58.200 -0.143 0.000 1.045 155 S CB 0.484 63.610 63.200 -0.123 0.000 0.873 155 S HN 0.905 nan 8.310 nan 0.000 0.516 156 R N 2.158 122.379 120.500 -0.465 0.000 2.193 156 R HA -0.121 4.225 4.340 0.010 0.000 0.229 156 R C 1.202 177.045 176.300 -0.760 0.000 1.110 156 R CA 1.391 56.842 56.100 -1.083 0.000 0.988 156 R CB -0.441 29.311 30.300 -0.913 0.000 0.871 156 R HN 0.648 nan 8.270 nan 0.000 0.458 157 E N 2.082 122.092 120.200 -0.317 0.000 2.118 157 E HA -0.244 4.112 4.350 0.010 0.000 0.195 157 E C 1.604 178.130 176.600 -0.124 0.000 0.992 157 E CA 1.322 57.650 56.400 -0.121 0.000 0.804 157 E CB -0.295 29.366 29.700 -0.066 0.000 0.741 157 E HN 0.289 nan 8.360 nan 0.000 0.458 158 K N 1.321 121.625 120.400 -0.161 0.000 2.127 158 K HA -0.189 4.137 4.320 0.010 0.000 0.208 158 K C 1.434 178.124 176.600 0.150 0.000 1.047 158 K CA 1.634 57.926 56.287 0.008 0.000 0.927 158 K CB -0.377 32.178 32.500 0.093 0.000 0.716 158 K HN 0.373 nan 8.250 nan 0.000 0.450 159 F N -1.483 118.608 119.950 0.235 0.000 2.764 159 F HA 0.405 4.936 4.527 0.006 0.000 0.310 159 F C 1.059 177.049 175.800 0.318 0.000 1.124 159 F CA -0.146 58.037 58.000 0.305 0.000 1.252 159 F CB -0.648 38.487 39.000 0.224 0.000 1.010 159 F HN -0.064 nan 8.300 nan 0.000 0.518 160 S N -0.652 115.118 115.700 0.116 0.000 2.402 160 S HA -0.311 4.165 4.470 0.010 0.000 0.233 160 S C 2.155 176.661 174.600 -0.156 0.000 1.030 160 S CA 1.563 59.714 58.200 -0.081 0.000 1.003 160 S CB -0.996 62.178 63.200 -0.044 0.000 0.813 160 S HN 0.531 nan 8.310 nan 0.000 0.477 161 S N 0.384 116.038 115.700 -0.078 0.000 2.469 161 S HA -0.036 4.440 4.470 0.010 0.000 0.238 161 S C 0.495 174.809 174.600 -0.477 0.000 0.998 161 S CA 0.509 58.519 58.200 -0.317 0.000 0.957 161 S CB -0.450 62.476 63.200 -0.457 0.000 0.764 161 S HN 0.741 nan 8.310 nan 0.000 0.514 162 Y N 1.090 121.374 120.300 -0.026 0.000 2.696 162 Y HA 0.348 4.900 4.550 0.004 0.000 0.260 162 Y C 1.434 177.315 175.900 -0.032 0.000 1.165 162 Y CA -0.691 57.391 58.100 -0.029 0.000 1.189 162 Y CB -0.256 38.187 38.460 -0.028 0.000 1.180 162 Y HN 0.313 nan 8.280 nan 0.000 0.538 163 K N -0.183 120.186 120.400 -0.051 0.000 2.442 163 K HA -0.198 4.128 4.320 0.010 0.000 0.200 163 K C 1.609 178.191 176.600 -0.031 0.000 1.045 163 K CA 1.766 57.943 56.287 -0.183 0.000 0.937 163 K CB -0.385 31.693 32.500 -0.704 0.000 0.757 163 K HN 0.284 nan 8.250 nan 0.000 0.474 164 S N -0.213 115.474 115.700 -0.021 0.000 2.496 164 S HA -0.022 4.454 4.470 0.010 0.000 0.224 164 S C 0.292 174.899 174.600 0.011 0.000 0.996 164 S CA 0.023 58.216 58.200 -0.011 0.000 0.927 164 S CB -0.171 63.011 63.200 -0.030 0.000 0.774 164 S HN 0.450 nan 8.310 nan 0.000 0.524 165 N N -0.138 118.591 118.700 0.049 0.000 3.429 165 N HA 0.157 4.903 4.740 0.010 0.000 0.221 165 N C -0.557 174.990 175.510 0.060 0.000 1.195 165 N CA -0.203 52.871 53.050 0.040 0.000 0.938 165 N CB 0.263 38.753 38.487 0.005 0.000 1.609 165 N HN 0.163 nan 8.380 nan 0.000 0.704 166 L N 1.647 122.914 121.223 0.074 0.000 2.585 166 L HA 0.193 4.539 4.340 0.010 0.000 0.226 166 L C 1.988 178.865 176.870 0.013 0.000 1.113 166 L CA 0.016 54.863 54.840 0.012 0.000 0.876 166 L CB 0.051 42.171 42.059 0.102 0.000 1.072 166 L HN 0.494 nan 8.230 nan 0.000 0.468 167 Q N 1.237 121.068 119.800 0.052 0.000 2.173 167 Q HA -0.234 4.112 4.340 0.010 0.000 0.208 167 Q C 1.131 177.140 176.000 0.014 0.000 0.989 167 Q CA 1.853 57.692 55.803 0.059 0.000 0.872 167 Q CB -0.018 28.762 28.738 0.069 0.000 0.909 167 Q HN 0.437 nan 8.270 nan 0.000 0.420 168 D N -1.088 119.285 120.400 -0.046 0.000 2.395 168 D HA 0.096 4.742 4.640 0.010 0.000 0.213 168 D C 1.255 177.453 176.300 -0.170 0.000 1.110 168 D CA 0.185 54.142 54.000 -0.072 0.000 0.835 168 D CB 0.296 41.065 40.800 -0.052 0.000 0.965 168 D HN 0.561 nan 8.370 nan 0.000 0.505 169 I N -3.319 117.033 120.570 -0.363 0.000 3.603 169 I HA 0.187 4.363 4.170 0.010 0.000 0.297 169 I C 0.017 175.747 176.117 -0.644 0.000 1.269 169 I CA 0.068 60.992 61.300 -0.626 0.000 1.361 169 I CB -0.022 37.336 38.000 -1.070 0.000 1.063 169 I HN -0.346 nan 8.210 nan 0.000 0.448 170 F N 1.829 121.679 119.950 -0.167 0.000 2.440 170 F HA 0.655 5.189 4.527 0.011 0.000 0.328 170 F C 0.443 176.208 175.800 -0.058 0.000 1.070 170 F CA -0.774 57.153 58.000 -0.123 0.000 1.011 170 F CB 1.033 39.957 39.000 -0.128 0.000 1.226 170 F HN -0.105 nan 8.300 nan 0.000 0.491 171 R N 1.141 121.745 120.500 0.174 0.000 2.584 171 R HA 0.729 5.074 4.340 0.010 0.000 0.276 171 R C -2.103 174.238 176.300 0.069 0.000 1.046 171 R CA -0.782 55.377 56.100 0.099 0.000 0.906 171 R CB 2.080 32.409 30.300 0.047 0.000 1.215 171 R HN 0.630 nan 8.270 nan 0.000 0.449 172 V N 0.469 120.403 119.914 0.034 0.000 2.769 172 V HA 0.776 4.902 4.120 0.010 0.000 0.312 172 V C -1.228 174.837 176.094 -0.047 0.000 1.061 172 V CA -0.853 61.437 62.300 -0.017 0.000 0.931 172 V CB 1.745 33.541 31.823 -0.046 0.000 1.010 172 V HN 0.926 nan 8.190 nan 0.000 0.433 173 K N 2.427 122.785 120.400 -0.070 0.000 2.523 173 K HA 0.806 5.132 4.320 0.010 0.000 0.257 173 K C -1.554 174.969 176.600 -0.130 0.000 0.932 173 K CA -0.540 55.695 56.287 -0.087 0.000 0.812 173 K CB 1.872 34.330 32.500 -0.070 0.000 1.326 173 K HN 0.845 nan 8.250 nan 0.000 0.433 174 C N 1.843 121.066 119.300 -0.127 0.000 2.547 174 C HA 0.792 5.258 4.460 0.010 0.000 0.313 174 C C -1.023 173.865 174.990 -0.171 0.000 1.191 174 C CA -0.049 58.863 59.018 -0.177 0.000 1.474 174 C CB 1.064 28.691 27.740 -0.189 0.000 2.081 174 C HN 0.934 nan 8.230 nan 0.000 0.476 175 S N 4.157 119.760 115.700 -0.162 0.000 2.541 175 S HA 0.851 5.327 4.470 0.010 0.000 0.280 175 S C -1.375 173.170 174.600 -0.090 0.000 1.112 175 S CA -0.610 57.538 58.200 -0.087 0.000 0.925 175 S CB 1.476 64.690 63.200 0.023 0.000 1.067 175 S HN 0.823 nan 8.310 nan 0.000 0.479 176 V N 2.760 122.624 119.914 -0.084 0.000 2.540 176 V HA 0.508 4.634 4.120 0.010 0.000 0.302 176 V C -0.245 175.844 176.094 -0.009 0.000 1.035 176 V CA -0.925 61.339 62.300 -0.059 0.000 0.873 176 V CB 1.163 32.938 31.823 -0.079 0.000 0.992 176 V HN 1.052 nan 8.190 nan 0.000 0.428 177 N N 3.722 122.425 118.700 0.004 0.000 2.721 177 N HA -0.226 4.520 4.740 0.010 0.000 0.249 177 N C 1.176 176.690 175.510 0.006 0.000 1.072 177 N CA 1.599 54.654 53.050 0.007 0.000 0.710 177 N CB -1.063 37.429 38.487 0.009 0.000 0.993 177 N HN 1.566 nan 8.380 nan 0.000 0.547 178 G N -1.306 107.501 108.800 0.010 0.000 2.225 178 G HA2 -0.333 3.633 3.960 0.010 0.000 0.254 178 G HA3 -0.333 3.633 3.960 0.010 0.000 0.254 178 G C -0.153 174.756 174.900 0.016 0.000 0.988 178 G CA 0.546 45.652 45.100 0.009 0.000 0.625 178 G HN 0.527 nan 8.290 nan 0.000 0.527 179 Q N 0.016 119.822 119.800 0.011 0.000 2.290 179 Q HA 0.631 4.977 4.340 0.010 0.000 0.259 179 Q C -0.201 175.801 176.000 0.004 0.000 0.941 179 Q CA -0.957 54.852 55.803 0.009 0.000 0.912 179 Q CB 2.396 31.138 28.738 0.006 0.000 1.244 179 Q HN 0.315 nan 8.270 nan 0.000 0.441 180 L N 2.918 124.145 121.223 0.007 0.000 2.455 180 L HA 0.005 4.351 4.340 0.010 0.000 0.272 180 L C 0.606 177.471 176.870 -0.008 0.000 1.174 180 L CA 1.144 55.982 54.840 -0.003 0.000 0.869 180 L CB 0.251 42.311 42.059 0.003 0.000 1.130 180 L HN 0.647 nan 8.230 nan 0.000 0.474 181 R N 2.202 122.691 120.500 -0.019 0.000 2.243 181 R HA 0.251 4.596 4.340 0.010 0.000 0.193 181 R C -0.296 176.011 176.300 0.011 0.000 0.933 181 R CA -0.017 56.091 56.100 0.013 0.000 1.105 181 R CB 0.412 30.756 30.300 0.073 0.000 1.169 181 R HN 0.653 nan 8.270 nan 0.000 0.599 182 Q N 0.701 120.495 119.800 -0.011 0.000 2.365 182 Q HA 0.338 4.684 4.340 0.010 0.000 0.269 182 Q C -1.679 174.291 176.000 -0.050 0.000 1.061 182 Q CA -0.619 55.165 55.803 -0.032 0.000 0.816 182 Q CB 2.674 31.392 28.738 -0.033 0.000 1.325 182 Q HN -0.142 nan 8.270 nan 0.000 0.446 183 D N 0.583 120.954 120.400 -0.050 0.000 2.419 183 D HA 0.473 5.119 4.640 0.010 0.000 0.219 183 D C -1.521 174.767 176.300 -0.019 0.000 1.349 183 D CA -0.046 53.934 54.000 -0.035 0.000 0.964 183 D CB 1.193 41.982 40.800 -0.019 0.000 1.463 183 D HN 0.676 nan 8.370 nan 0.000 0.573 184 G N 0.944 109.739 108.800 -0.008 0.000 2.742 184 G HA2 0.622 4.588 3.960 0.010 0.000 0.296 184 G HA3 0.622 4.588 3.960 0.010 0.000 0.296 184 G C -0.318 174.654 174.900 0.119 0.000 1.436 184 G CA -0.476 44.657 45.100 0.055 0.000 0.928 184 G HN 0.478 nan 8.290 nan 0.000 0.520 185 G N -0.641 108.238 108.800 0.132 0.000 2.448 185 G HA2 0.463 4.429 3.960 0.010 0.000 0.285 185 G HA3 0.463 4.429 3.960 0.010 0.000 0.285 185 G C 1.145 176.151 174.900 0.176 0.000 1.176 185 G CA 0.483 45.657 45.100 0.123 0.000 0.852 185 G HN 1.184 nan 8.290 nan 0.000 0.530 186 T N -0.909 113.735 114.554 0.150 0.000 3.155 186 T HA -0.130 4.226 4.350 0.010 0.000 0.264 186 T C 1.623 176.297 174.700 -0.042 0.000 1.160 186 T CA 0.936 63.085 62.100 0.082 0.000 1.075 186 T CB -0.252 68.705 68.868 0.149 0.000 0.921 186 T HN 0.589 nan 8.240 nan 0.000 0.533 187 N N 1.131 119.821 118.700 -0.018 0.000 2.467 187 N HA 0.052 4.798 4.740 0.010 0.000 0.184 187 N C 0.607 176.070 175.510 -0.079 0.000 1.106 187 N CA 0.011 53.035 53.050 -0.044 0.000 0.892 187 N CB -0.246 38.228 38.487 -0.022 0.000 0.969 187 N HN 0.433 nan 8.380 nan 0.000 0.454 191 H N 3.001 121.966 119.070 -0.175 0.000 2.551 191 H HA 0.375 4.936 4.556 0.010 0.000 0.321 191 H C -2.349 172.873 175.328 -0.176 0.000 1.028 191 H CA -1.554 54.395 56.048 -0.165 0.000 1.215 191 H CB 1.335 31.005 29.762 -0.154 0.000 1.414 191 H HN -0.059 nan 8.280 nan 0.000 0.480 192 P HA -0.059 nan 4.420 nan 0.000 0.272 192 P C 0.621 177.838 177.300 -0.138 0.000 1.230 192 P CA -0.499 62.522 63.100 -0.133 0.000 0.788 192 P CB 1.408 33.028 31.700 -0.133 0.000 0.949 193 L N 1.787 123.004 121.223 -0.009 0.000 2.034 193 L HA -0.243 4.103 4.340 0.010 0.000 0.217 193 L C 2.749 179.647 176.870 0.047 0.000 1.077 193 L CA 2.137 56.999 54.840 0.037 0.000 0.769 193 L CB -1.997 40.117 42.059 0.093 0.000 0.890 193 L HN 0.615 nan 8.230 nan 0.000 0.435 194 H N -1.164 117.931 119.070 0.041 0.000 2.457 194 H HA -0.072 4.490 4.556 0.010 0.000 0.294 194 H C 1.880 177.241 175.328 0.055 0.000 1.064 194 H CA 1.236 57.312 56.048 0.047 0.000 1.330 194 H CB -0.324 29.465 29.762 0.046 0.000 1.395 194 H HN 0.368 nan 8.280 nan 0.000 0.541 195 K N 0.516 120.657 120.400 -0.432 0.000 2.116 195 K HA 0.076 4.402 4.320 0.010 0.000 0.203 195 K C 2.503 179.095 176.600 -0.012 0.000 1.052 195 K CA 0.827 56.997 56.287 -0.195 0.000 0.952 195 K CB 0.240 32.601 32.500 -0.231 0.000 0.729 195 K HN 0.191 nan 8.250 nan 0.000 0.446 196 I N 1.437 122.003 120.570 -0.007 0.000 2.099 196 I HA -0.342 3.834 4.170 0.010 0.000 0.239 196 I C 2.279 178.422 176.117 0.042 0.000 1.066 196 I CA 1.450 62.794 61.300 0.073 0.000 1.324 196 I CB -0.396 37.639 38.000 0.057 0.000 1.037 196 I HN 0.119 nan 8.210 nan 0.000 0.401 197 L N 0.065 121.300 121.223 0.020 0.000 2.013 197 L HA -0.278 4.068 4.340 0.010 0.000 0.212 197 L C 2.778 179.645 176.870 -0.006 0.000 1.073 197 L CA 1.478 56.319 54.840 0.002 0.000 0.753 197 L CB -0.765 41.310 42.059 0.026 0.000 0.890 197 L HN 0.421 nan 8.230 nan 0.000 0.432 198 Q N -0.102 119.716 119.800 0.029 0.000 1.993 198 Q HA -0.298 4.047 4.340 0.010 0.000 0.202 198 Q C 2.245 178.254 176.000 0.016 0.000 0.984 198 Q CA 2.278 58.101 55.803 0.034 0.000 0.837 198 Q CB -0.341 28.439 28.738 0.069 0.000 0.902 198 Q HN 0.516 nan 8.270 nan 0.000 0.423 199 H N 0.472 119.511 119.070 -0.052 0.000 2.319 199 H HA -0.085 4.477 4.556 0.010 0.000 0.297 199 H C 2.170 177.387 175.328 -0.186 0.000 1.097 199 H CA 2.283 58.283 56.048 -0.079 0.000 1.285 199 H CB -0.412 29.333 29.762 -0.028 0.000 1.368 199 H HN 0.268 nan 8.280 nan 0.000 0.495 200 I N -0.117 120.277 120.570 -0.293 0.000 2.163 200 I HA -0.332 3.844 4.170 0.010 0.000 0.243 200 I C 2.581 178.501 176.117 -0.328 0.000 1.085 200 I CA 1.662 62.676 61.300 -0.476 0.000 1.347 200 I CB -0.541 37.213 38.000 -0.410 0.000 1.044 200 I HN 0.442 nan 8.210 nan 0.000 0.408 201 S N 0.031 115.610 115.700 -0.201 0.000 2.465 201 S HA -0.132 4.344 4.470 0.010 0.000 0.241 201 S C 1.222 175.735 174.600 -0.144 0.000 1.000 201 S CA 1.033 59.151 58.200 -0.137 0.000 0.964 201 S CB -1.280 61.875 63.200 -0.075 0.000 0.763 201 S HN 0.612 nan 8.310 nan 0.000 0.512 205 S N 5.685 121.338 115.700 -0.079 0.000 2.566 205 S HA 0.462 4.938 4.470 0.010 0.000 0.280 205 S C -0.046 174.529 174.600 -0.043 0.000 1.343 205 S CA -0.107 58.063 58.200 -0.050 0.000 1.036 205 S CB 0.568 63.760 63.200 -0.013 0.000 0.866 205 S HN 0.318 nan 8.310 nan 0.000 0.526 206 L N 2.266 123.467 121.223 -0.036 0.000 2.330 206 L HA 0.605 4.951 4.340 0.010 0.000 0.271 206 L C 0.153 176.989 176.870 -0.057 0.000 1.013 206 L CA -0.634 54.176 54.840 -0.049 0.000 0.816 206 L CB 1.365 43.386 42.059 -0.063 0.000 1.287 206 L HN 0.716 nan 8.230 nan 0.000 0.435 207 E N 0.871 121.004 120.200 -0.112 0.000 2.367 207 E HA 0.507 4.863 4.350 0.010 0.000 0.273 207 E C -2.823 173.622 176.600 -0.258 0.000 0.903 207 E CA -2.568 53.659 56.400 -0.288 0.000 0.764 207 E CB 1.556 31.165 29.700 -0.152 0.000 1.252 207 E HN 0.183 nan 8.360 nan 0.000 0.446 208 P HA -0.052 nan 4.420 nan 0.000 0.261 208 P C 0.674 177.920 177.300 -0.090 0.000 1.165 208 P CA 2.053 65.043 63.100 -0.184 0.000 0.759 208 P CB 0.327 31.922 31.700 -0.175 0.000 0.772 209 G N 1.966 110.743 108.800 -0.038 0.000 2.232 209 G HA2 -0.183 3.783 3.960 0.010 0.000 0.226 209 G HA3 -0.183 3.783 3.960 0.010 0.000 0.226 209 G C -0.031 174.883 174.900 0.023 0.000 0.996 209 G CA -0.351 44.757 45.100 0.013 0.000 0.626 209 G HN 0.501 nan 8.290 nan 0.000 0.509 210 D N 0.707 121.101 120.400 -0.011 0.000 2.443 210 D HA 0.439 5.085 4.640 0.010 0.000 0.239 210 D C 0.770 177.079 176.300 0.015 0.000 1.136 210 D CA 0.416 54.412 54.000 -0.006 0.000 0.879 210 D CB 0.826 41.606 40.800 -0.034 0.000 1.195 210 D HN 0.370 nan 8.370 nan 0.000 0.443 211 I N 2.755 123.341 120.570 0.026 0.000 2.354 211 I HA 0.240 4.416 4.170 0.010 0.000 0.292 211 I C -0.370 175.750 176.117 0.005 0.000 0.989 211 I CA -0.789 60.536 61.300 0.041 0.000 1.188 211 I CB 1.147 39.198 38.000 0.084 0.000 1.342 211 I HN 0.053 nan 8.210 nan 0.000 0.457 212 I N 7.288 127.852 120.570 -0.009 0.000 2.382 212 I HA 0.312 4.488 4.170 0.010 0.000 0.286 212 I C -0.157 175.942 176.117 -0.031 0.000 1.002 212 I CA -0.187 61.097 61.300 -0.027 0.000 1.135 212 I CB 1.350 39.334 38.000 -0.028 0.000 1.288 212 I HN 0.308 nan 8.210 nan 0.000 0.448 213 L N 5.609 126.806 121.223 -0.043 0.000 2.305 213 L HA 0.328 4.674 4.340 0.010 0.000 0.281 213 L C 1.080 177.921 176.870 -0.047 0.000 1.085 213 L CA -0.227 54.590 54.840 -0.039 0.000 0.813 213 L CB 1.065 43.105 42.059 -0.031 0.000 1.157 213 L HN 0.739 nan 8.230 nan 0.000 0.436 214 T N -1.477 113.067 114.554 -0.017 0.000 3.145 214 T HA 0.463 4.819 4.350 0.010 0.000 0.255 214 T C 0.580 175.327 174.700 0.079 0.000 1.039 214 T CA 0.040 62.143 62.100 0.006 0.000 0.928 214 T CB 0.188 69.059 68.868 0.004 0.000 1.029 214 T HN 0.953 nan 8.240 nan 0.000 0.554 215 G N -0.014 108.833 108.800 0.080 0.000 2.570 215 G HA2 0.215 4.181 3.960 0.010 0.000 0.686 215 G HA3 0.215 4.181 3.960 0.010 0.000 0.686 215 G C -0.719 174.224 174.900 0.072 0.000 1.257 215 G CA -0.479 44.713 45.100 0.153 0.000 0.846 215 G HN 0.552 nan 8.290 nan 0.000 0.627 216 T N 1.445 115.937 114.554 -0.104 0.000 2.908 216 T HA 0.820 5.176 4.350 0.010 0.000 0.290 216 T C -2.503 171.761 174.700 -0.726 0.000 1.034 216 T CA -1.180 60.672 62.100 -0.414 0.000 1.010 216 T CB 1.997 70.765 68.868 -0.168 0.000 1.068 216 T HN 0.456 nan 8.240 nan 0.000 0.481 217 P HA 0.462 nan 4.420 nan 0.000 0.276 217 P C -0.994 176.168 177.300 -0.230 0.000 1.261 217 P CA -0.500 62.250 63.100 -0.584 0.000 0.800 217 P CB 0.331 31.765 31.700 -0.442 0.000 1.066 218 A N 0.464 123.214 122.820 -0.117 0.000 2.409 218 A HA 0.449 4.775 4.320 0.010 0.000 0.246 218 A C 1.192 178.726 177.584 -0.083 0.000 1.099 218 A CA 0.708 52.694 52.037 -0.086 0.000 0.789 218 A CB -1.456 17.496 19.000 -0.080 0.000 1.053 218 A HN 0.861 nan 8.150 nan 0.000 0.503 219 G N -1.357 107.397 108.800 -0.076 0.000 2.135 219 G HA2 -0.042 3.924 3.960 0.010 0.000 0.183 219 G HA3 -0.042 3.924 3.960 0.010 0.000 0.183 219 G C 0.068 174.915 174.900 -0.087 0.000 1.004 219 G CA -0.154 44.909 45.100 -0.062 0.000 0.677 219 G HN 1.308 nan 8.290 nan 0.000 0.512 220 V N 0.204 120.020 119.914 -0.163 0.000 2.901 220 V HA 0.500 4.626 4.120 0.010 0.000 0.307 220 V C 1.313 177.101 176.094 -0.509 0.000 1.084 220 V CA 1.322 63.417 62.300 -0.341 0.000 1.184 220 V CB 1.230 32.884 31.823 -0.282 0.000 0.941 220 V HN 1.105 nan 8.190 nan 0.000 0.493 221 G N 2.800 111.031 108.800 -0.949 0.000 2.788 221 G HA2 0.591 4.557 3.960 0.010 0.000 0.293 221 G HA3 0.591 4.557 3.960 0.010 0.000 0.293 221 G C -1.315 173.159 174.900 -0.711 0.000 1.392 221 G CA -0.508 44.186 45.100 -0.677 0.000 0.810 221 G HN 0.673 nan 8.290 nan 0.000 0.508 222 E N -0.897 119.147 120.200 -0.260 0.000 2.222 222 E HA 0.646 5.002 4.350 0.010 0.000 0.272 222 E C -1.009 175.643 176.600 0.086 0.000 0.982 222 E CA -0.639 55.744 56.400 -0.029 0.000 0.842 222 E CB 1.462 31.184 29.700 0.037 0.000 1.144 222 E HN 0.295 nan 8.360 nan 0.000 0.397 223 L N 3.235 124.508 121.223 0.083 0.000 2.385 223 L HA 0.546 4.892 4.340 0.010 0.000 0.273 223 L C -0.283 176.614 176.870 0.045 0.000 0.990 223 L CA -0.750 54.131 54.840 0.069 0.000 0.821 223 L CB 1.809 43.897 42.059 0.049 0.000 1.279 223 L HN 0.469 nan 8.230 nan 0.000 0.412 224 K N 2.700 123.127 120.400 0.045 0.000 2.395 224 K HA 0.548 4.873 4.320 0.010 0.000 0.247 224 K C -2.645 173.985 176.600 0.049 0.000 0.973 224 K CA -2.018 54.296 56.287 0.045 0.000 0.828 224 K CB 2.392 34.916 32.500 0.041 0.000 1.272 224 K HN 0.168 nan 8.250 nan 0.000 0.439 225 P HA -0.081 nan 4.420 nan 0.000 0.264 225 P C 0.424 177.755 177.300 0.052 0.000 1.183 225 P CA 1.288 64.427 63.100 0.066 0.000 0.763 225 P CB 0.363 32.108 31.700 0.074 0.000 0.807 226 G N 1.617 110.448 108.800 0.051 0.000 2.194 226 G HA2 -0.180 3.786 3.960 0.010 0.000 0.236 226 G HA3 -0.180 3.786 3.960 0.010 0.000 0.236 226 G C -0.000 174.920 174.900 0.034 0.000 0.987 226 G CA -0.326 44.798 45.100 0.040 0.000 0.635 226 G HN 0.490 nan 8.290 nan 0.000 0.520 227 D N 0.777 121.199 120.400 0.037 0.000 2.339 227 D HA 0.632 5.278 4.640 0.010 0.000 0.245 227 D C 0.846 177.168 176.300 0.035 0.000 1.115 227 D CA 0.790 54.809 54.000 0.033 0.000 0.917 227 D CB 0.782 41.602 40.800 0.034 0.000 1.192 227 D HN 0.802 nan 8.370 nan 0.000 0.428 228 R N 0.792 121.310 120.500 0.030 0.000 2.343 228 R HA 0.583 4.929 4.340 0.010 0.000 0.320 228 R C -0.786 175.540 176.300 0.044 0.000 0.956 228 R CA -0.790 55.332 56.100 0.037 0.000 0.836 228 R CB 0.584 30.896 30.300 0.020 0.000 1.151 228 R HN 0.336 nan 8.270 nan 0.000 0.450 229 V N 3.121 123.082 119.914 0.078 0.000 2.398 229 V HA 0.443 4.569 4.120 0.010 0.000 0.286 229 V C -0.764 175.422 176.094 0.154 0.000 1.026 229 V CA -0.861 61.485 62.300 0.076 0.000 0.868 229 V CB 1.241 33.108 31.823 0.073 0.000 0.982 229 V HN 0.977 nan 8.190 nan 0.000 0.443 230 H N 3.950 123.017 119.070 -0.004 0.000 2.589 230 H HA 0.696 5.256 4.556 0.008 0.000 0.335 230 H C -0.882 174.445 175.328 -0.001 0.000 1.019 230 H CA -0.594 55.457 56.048 0.005 0.000 1.213 230 H CB 1.210 30.963 29.762 -0.015 0.000 1.472 230 H HN 0.781 nan 8.280 nan 0.000 0.508 231 C N 4.738 123.858 119.300 -0.300 0.000 2.779 231 C HA 0.772 5.238 4.460 0.010 0.000 0.314 231 C C -0.830 173.980 174.990 -0.300 0.000 1.231 231 C CA -0.862 57.982 59.018 -0.291 0.000 1.652 231 C CB 1.577 29.272 27.740 -0.075 0.000 2.198 231 C HN 0.963 nan 8.230 nan 0.000 0.483 232 E N 0.789 120.863 120.200 -0.211 0.000 2.407 232 E HA 0.637 4.993 4.350 0.010 0.000 0.279 232 E C -2.093 174.476 176.600 -0.051 0.000 1.012 232 E CA -0.788 55.545 56.400 -0.112 0.000 0.800 232 E CB 1.891 31.519 29.700 -0.121 0.000 1.276 232 E HN 0.606 nan 8.360 nan 0.000 0.452 233 L N 2.043 123.262 121.223 -0.006 0.000 2.385 233 L HA 0.481 4.827 4.340 0.010 0.000 0.273 233 L C -1.785 175.122 176.870 0.061 0.000 0.990 233 L CA -1.062 53.793 54.840 0.026 0.000 0.821 233 L CB 1.372 43.443 42.059 0.020 0.000 1.279 233 L HN 0.529 nan 8.230 nan 0.000 0.412 234 L N 3.947 125.216 121.223 0.076 0.000 2.330 234 L HA 0.518 4.864 4.340 0.010 0.000 0.271 234 L C -0.255 176.657 176.870 0.069 0.000 1.013 234 L CA -0.120 54.756 54.840 0.061 0.000 0.816 234 L CB 1.623 43.698 42.059 0.028 0.000 1.287 234 L HN 0.541 nan 8.230 nan 0.000 0.435 235 Q N 1.852 121.654 119.800 0.003 0.000 2.327 235 Q HA 0.297 4.643 4.340 0.010 0.000 0.270 235 Q C -0.291 175.607 176.000 -0.170 0.000 1.022 235 Q CA -0.342 55.368 55.803 -0.155 0.000 0.773 235 Q CB 0.636 29.318 28.738 -0.094 0.000 1.251 235 Q HN 0.646 nan 8.270 nan 0.000 0.457 236 N N 4.014 122.563 118.700 -0.251 0.000 2.735 236 N HA -0.235 4.511 4.740 0.010 0.000 0.248 236 N C -1.035 174.438 175.510 -0.062 0.000 1.083 236 N CA 1.312 54.269 53.050 -0.154 0.000 0.703 236 N CB -0.991 37.435 38.487 -0.102 0.000 1.005 236 N HN 0.943 nan 8.380 nan 0.000 0.550 237 N N -1.797 116.872 118.700 -0.053 0.000 2.782 237 N HA -0.180 4.565 4.740 0.010 0.000 0.251 237 N C -1.513 173.998 175.510 0.000 0.000 1.101 237 N CA 1.514 54.554 53.050 -0.017 0.000 0.764 237 N CB -0.955 37.526 38.487 -0.010 0.000 1.122 237 N HN 0.593 nan 8.380 nan 0.000 0.561 238 D N 0.727 121.128 120.400 0.002 0.000 2.375 238 D HA 0.143 4.789 4.640 0.010 0.000 0.247 238 D C 0.093 176.413 176.300 0.032 0.000 1.061 238 D CA -0.370 53.642 54.000 0.020 0.000 0.834 238 D CB 0.975 41.791 40.800 0.027 0.000 1.247 238 D HN 0.019 nan 8.370 nan 0.000 0.489 239 N N 2.528 121.251 118.700 0.038 0.000 2.438 239 N HA 0.026 4.772 4.740 0.010 0.000 0.267 239 N C 0.883 176.426 175.510 0.055 0.000 1.222 239 N CA 0.084 53.161 53.050 0.046 0.000 0.930 239 N CB 0.635 39.151 38.487 0.048 0.000 1.083 239 N HN 0.489 nan 8.380 nan 0.000 0.476 240 I N 1.342 121.951 120.570 0.066 0.000 4.181 240 I HA 0.280 4.456 4.170 0.010 0.000 0.331 240 I C 0.172 176.326 176.117 0.062 0.000 1.312 240 I CA -0.263 61.083 61.300 0.076 0.000 1.146 240 I CB 0.561 38.629 38.000 0.114 0.000 1.074 240 I HN 0.164 nan 8.210 nan 0.000 0.402 241 V N 1.648 121.594 119.914 0.054 0.000 2.891 241 V HA 0.563 4.689 4.120 0.010 0.000 0.304 241 V C -2.247 173.874 176.094 0.045 0.000 1.171 241 V CA -0.325 62.001 62.300 0.045 0.000 0.943 241 V CB 2.428 34.270 31.823 0.033 0.000 1.037 241 V HN 0.355 nan 8.190 nan 0.000 0.427 245 F N 0.769 120.730 119.950 0.018 0.000 2.599 245 F HA 0.416 4.949 4.527 0.010 0.000 0.311 245 F C 0.055 175.844 175.800 -0.019 0.000 1.076 245 F CA -0.559 57.436 58.000 -0.008 0.000 0.937 245 F CB 2.029 41.020 39.000 -0.015 0.000 1.282 245 F HN 0.190 nan 8.300 nan 0.000 0.460 246 E N 0.821 121.116 120.200 0.159 0.000 2.195 246 E HA 0.533 4.889 4.350 0.010 0.000 0.271 246 E C -1.457 175.176 176.600 0.055 0.000 0.923 246 E CA -0.754 55.690 56.400 0.074 0.000 0.790 246 E CB 1.803 31.520 29.700 0.028 0.000 1.155 246 E HN 0.473 nan 8.360 nan 0.000 0.402 247 C N 2.469 121.797 119.300 0.046 0.000 2.341 247 C HA 0.476 4.942 4.460 0.010 0.000 0.338 247 C C 0.262 175.287 174.990 0.059 0.000 1.257 247 C CA -0.476 58.567 59.018 0.042 0.000 1.883 247 C CB -0.014 27.755 27.740 0.048 0.000 2.334 247 C HN 0.780 nan 8.230 nan 0.000 0.524 248 E N 0.751 121.008 120.200 0.094 0.000 2.456 248 E HA 0.295 4.651 4.350 0.010 0.000 0.276 248 E C -1.074 175.674 176.600 0.247 0.000 0.981 248 E CA -0.826 55.676 56.400 0.170 0.000 0.814 248 E CB 1.175 31.007 29.700 0.220 0.000 1.382 248 E HN 0.611 nan 8.360 nan 0.000 0.459 249 N N 1.841 120.675 118.700 0.223 0.000 2.488 249 N HA 0.099 4.845 4.740 0.010 0.000 0.274 249 N C -0.473 175.146 175.510 0.181 0.000 1.111 249 N CA -0.083 53.070 53.050 0.172 0.000 0.974 249 N CB 0.976 39.524 38.487 0.103 0.000 1.089 249 N HN 0.286 nan 8.380 nan 0.000 0.465 250 R N 3.151 123.722 120.500 0.119 0.000 2.449 250 R HA 0.083 4.429 4.340 0.010 0.000 0.296 250 R C -2.033 174.194 176.300 -0.120 0.000 1.047 250 R CA -0.798 55.269 56.100 -0.057 0.000 1.018 250 R CB 0.342 30.646 30.300 0.006 0.000 0.962 250 R HN 0.373 nan 8.270 nan 0.000 0.428 251 P HA 0.270 nan 4.420 nan 0.000 0.226 251 P C -0.881 176.348 177.300 -0.118 0.000 1.832 251 P CA -0.197 62.800 63.100 -0.172 0.000 1.092 251 P CB 1.127 32.696 31.700 -0.219 0.000 1.873 252 G N 2.964 111.739 108.800 -0.043 0.000 2.619 252 G HA2 0.453 4.419 3.960 0.010 0.000 0.305 252 G HA3 0.453 4.419 3.960 0.010 0.000 0.305 252 G C -2.225 172.699 174.900 0.040 0.000 1.330 252 G CA -0.718 44.381 45.100 -0.001 0.000 0.789 252 G HN 0.029 nan 8.290 nan 0.000 0.487 253 P HA 0.090 nan 4.420 nan 0.000 0.240 253 P C 0.058 177.405 177.300 0.078 0.000 1.190 253 P CA 0.070 63.201 63.100 0.052 0.000 0.781 253 P CB 0.111 31.836 31.700 0.041 0.000 0.931 254 Y N 2.363 122.681 120.300 0.031 0.000 2.578 254 Y HA 0.147 4.703 4.550 0.010 0.000 0.339 254 Y C 0.406 176.346 175.900 0.067 0.000 1.231 254 Y CA 0.231 58.372 58.100 0.068 0.000 1.461 254 Y CB 0.423 38.954 38.460 0.119 0.000 1.323 254 Y HN -0.036 nan 8.280 nan 0.000 0.590 255 E N 6.241 125.905 120.200 -0.894 0.000 2.397 255 E HA 0.171 4.527 4.350 0.010 0.000 0.293 255 E C -2.259 173.964 176.600 -0.627 0.000 0.930 255 E CA -0.703 55.369 56.400 -0.546 0.000 0.793 255 E CB 0.700 30.256 29.700 -0.241 0.000 1.259 255 E HN 0.524 nan 8.360 nan 0.000 0.406 256 F N 4.518 124.202 119.950 -0.444 0.000 2.404 256 F HA 0.601 5.134 4.527 0.010 0.000 0.345 256 F C -0.688 175.042 175.800 -0.116 0.000 1.110 256 F CA -0.298 57.578 58.000 -0.207 0.000 1.130 256 F CB 0.741 39.758 39.000 0.029 0.000 1.129 256 F HN 0.340 nan 8.300 nan 0.000 0.500 257 R N 4.582 124.524 120.500 -0.931 0.000 2.533 257 R HA 0.185 4.531 4.340 0.010 0.000 0.288 257 R C -0.607 175.092 176.300 -1.001 0.000 1.039 257 R CA -0.960 54.725 56.100 -0.692 0.000 0.909 257 R CB 1.721 31.808 30.300 -0.355 0.000 1.195 257 R HN 0.815 nan 8.270 nan 0.000 0.438 258 E N 0.000 119.763 120.200 -0.729 0.000 2.725 258 E HA 0.000 4.356 4.350 0.010 0.000 0.291 258 E CA 0.000 56.137 56.400 -0.439 0.000 0.976 258 E CB 0.000 29.631 29.700 -0.114 0.000 0.812 258 E HN 0.000 nan 8.360 nan 0.000 0.440