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 1cay_1_A DATA FIRST_RESID 3 DATA SEQUENCE HHWGYGKHNG PEHWHKDFPI AKGERQSPVD IDTHTAKYDP SLKPLSVSYD DATA SEQUENCE QATSLRILNN GHAFNVEFDD SQDKAVLKGG PLDGTYRLIQ FHFHWGSLDG DATA SEQUENCE QGSEHTVDKK KYAAELHLVH WNTXKYGDFG KAVQQPDGLA VLGIFLKVGS DATA SEQUENCE AKPGLQKVVD VLDSIKTKGK SADFTNFDPR GLLPESLDYW TYPGSLTTPP DATA SEQUENCE LLECVTWIVL KEPISVSSEQ VLKFRKLNFN GEGEPEELMV DNWRPAQPLK DATA SEQUENCE NRQIKASFK 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 3 H HA 0.000 nan 4.556 nan 0.000 0.296 3 H C 0.000 175.401 175.328 0.121 0.000 0.993 3 H CA 0.000 56.054 56.048 0.010 0.000 1.023 3 H CB 0.000 29.755 29.762 -0.012 0.000 1.292 4 H N 1.773 120.610 119.070 -0.388 0.000 2.562 4 H HA 0.147 4.670 4.556 -0.054 0.000 0.352 4 H C -0.061 175.202 175.328 -0.109 0.000 1.125 4 H CA -0.040 55.861 56.048 -0.245 0.000 1.379 4 H CB 0.092 29.706 29.762 -0.246 0.000 1.464 4 H HN 0.487 nan 8.280 nan 0.000 0.563 5 W N 2.840 124.077 121.300 -0.105 0.000 2.148 5 W HA 0.442 5.093 4.660 -0.015 0.000 0.347 5 W C -0.360 176.045 176.519 -0.191 0.000 1.288 5 W CA -0.043 57.185 57.345 -0.195 0.000 1.252 5 W CB -0.132 28.926 29.460 -0.669 0.000 1.156 5 W HN 0.648 nan 8.180 nan 0.000 0.580 6 G N 1.400 110.269 108.800 0.114 0.000 2.510 6 G HA2 0.345 4.275 3.960 -0.051 0.000 0.277 6 G HA3 0.345 4.275 3.960 -0.051 0.000 0.277 6 G C -1.832 172.976 174.900 -0.154 0.000 1.223 6 G CA -0.732 44.225 45.100 -0.238 0.000 0.887 6 G HN 0.467 nan 8.290 nan 0.000 0.485 7 Y N 0.947 121.201 120.300 -0.077 0.000 2.682 7 Y HA 0.481 4.993 4.550 -0.064 0.000 0.251 7 Y C 1.505 177.334 175.900 -0.118 0.000 1.172 7 Y CA -0.213 57.851 58.100 -0.060 0.000 1.186 7 Y CB 0.918 39.331 38.460 -0.079 0.000 1.216 7 Y HN 0.660 nan 8.280 nan 0.000 0.540 8 G N 0.141 108.929 108.800 -0.020 0.000 2.563 8 G HA2 0.140 4.069 3.960 -0.051 0.000 0.283 8 G HA3 0.140 4.069 3.960 -0.051 0.000 0.283 8 G C 0.846 175.727 174.900 -0.031 0.000 1.309 8 G CA -0.347 44.746 45.100 -0.011 0.000 1.022 8 G HN 0.127 nan 8.290 nan 0.000 0.501 9 K N -1.094 119.256 120.400 -0.084 0.000 2.148 9 K HA -0.063 4.226 4.320 -0.051 0.000 0.204 9 K C 1.909 178.339 176.600 -0.283 0.000 1.050 9 K CA 1.666 57.830 56.287 -0.204 0.000 0.942 9 K CB -0.331 31.961 32.500 -0.346 0.000 0.724 9 K HN 0.653 nan 8.250 nan 0.000 0.446 10 H N -1.211 117.834 119.070 -0.041 0.000 2.563 10 H HA 0.147 4.670 4.556 -0.054 0.000 0.264 10 H C 0.235 175.285 175.328 -0.463 0.000 0.957 10 H CA 0.803 56.722 56.048 -0.214 0.000 1.173 10 H CB 0.290 29.981 29.762 -0.117 0.000 1.420 10 H HN 0.367 nan 8.280 nan 0.000 0.551 11 N N -0.402 118.234 118.700 -0.106 0.000 2.232 11 N HA 0.092 4.801 4.740 -0.051 0.000 0.240 11 N C 0.581 176.233 175.510 0.237 0.000 1.307 11 N CA 0.147 53.214 53.050 0.028 0.000 0.859 11 N CB -0.094 38.445 38.487 0.088 0.000 1.260 11 N HN 0.133 nan 8.380 nan 0.000 0.501 12 G N 1.356 110.242 108.800 0.143 0.000 2.683 12 G HA2 0.274 4.203 3.960 -0.051 0.000 0.260 12 G HA3 0.274 4.203 3.960 -0.051 0.000 0.260 12 G C -1.431 173.164 174.900 -0.508 0.000 1.238 12 G CA -0.960 44.114 45.100 -0.045 0.000 0.934 12 G HN -0.041 nan 8.290 nan 0.000 0.534 13 P HA -0.104 nan 4.420 nan 0.000 0.217 13 P C 1.482 178.292 177.300 -0.816 0.000 1.148 13 P CA 0.982 63.052 63.100 -1.717 0.000 0.828 13 P CB 0.239 31.163 31.700 -1.293 0.000 0.783 14 E N -1.647 118.295 120.200 -0.429 0.000 2.338 14 E HA -0.150 4.169 4.350 -0.051 0.000 0.197 14 E C 1.583 178.086 176.600 -0.162 0.000 1.007 14 E CA 0.928 57.168 56.400 -0.266 0.000 0.849 14 E CB -0.664 28.866 29.700 -0.283 0.000 0.774 14 E HN 0.533 nan 8.360 nan 0.000 0.506 15 H N -2.126 116.937 119.070 -0.011 0.000 2.648 15 H HA 0.015 4.541 4.556 -0.050 0.000 0.265 15 H C 1.204 176.645 175.328 0.188 0.000 0.961 15 H CA -0.053 56.059 56.048 0.106 0.000 1.185 15 H CB 0.179 30.014 29.762 0.123 0.000 1.449 15 H HN 0.204 nan 8.280 nan 0.000 0.523 16 W N 1.830 123.234 121.300 0.173 0.000 2.342 16 W HA -0.167 4.462 4.660 -0.050 0.000 0.297 16 W C 2.419 179.019 176.519 0.134 0.000 1.213 16 W CA 1.439 58.876 57.345 0.153 0.000 1.251 16 W CB -1.303 28.186 29.460 0.047 0.000 1.136 16 W HN 0.582 nan 8.180 nan 0.000 0.526 17 H N -0.724 118.521 119.070 0.292 0.000 2.457 17 H HA -0.080 4.446 4.556 -0.051 0.000 0.297 17 H C 1.834 177.233 175.328 0.118 0.000 1.092 17 H CA 1.957 58.110 56.048 0.174 0.000 1.309 17 H CB -0.712 29.106 29.762 0.093 0.000 1.382 17 H HN 0.051 nan 8.280 nan 0.000 0.535 18 K N -0.016 120.078 120.400 -0.509 0.000 2.097 18 K HA -0.098 4.191 4.320 -0.051 0.000 0.205 18 K C 1.233 177.722 176.600 -0.185 0.000 1.050 18 K CA 1.446 57.536 56.287 -0.329 0.000 0.938 18 K CB 0.190 32.521 32.500 -0.281 0.000 0.718 18 K HN 0.425 nan 8.250 nan 0.000 0.442 19 D N -0.844 119.437 120.400 -0.197 0.000 2.338 19 D HA 0.037 4.646 4.640 -0.051 0.000 0.208 19 D C -0.321 175.452 176.300 -0.877 0.000 0.997 19 D CA 0.677 54.366 54.000 -0.519 0.000 0.880 19 D CB 0.506 40.951 40.800 -0.592 0.000 0.980 19 D HN 0.032 nan 8.370 nan 0.000 0.509 20 F N 0.442 120.397 119.950 0.009 0.000 2.564 20 F HA 0.303 4.798 4.527 -0.053 0.000 0.361 20 F C -1.824 174.001 175.800 0.043 0.000 1.161 20 F CA -2.009 55.985 58.000 -0.010 0.000 1.198 20 F CB 1.765 40.710 39.000 -0.092 0.000 1.424 20 F HN -0.244 nan 8.300 nan 0.000 0.517 21 P HA -0.191 nan 4.420 nan 0.000 0.218 21 P C 1.961 179.341 177.300 0.134 0.000 1.146 21 P CA 1.249 64.425 63.100 0.127 0.000 0.813 21 P CB 0.469 32.212 31.700 0.070 0.000 0.778 22 I N -0.934 119.716 120.570 0.133 0.000 2.850 22 I HA -0.206 3.934 4.170 -0.051 0.000 0.266 22 I C 1.833 178.020 176.117 0.118 0.000 1.257 22 I CA 0.561 61.925 61.300 0.106 0.000 1.465 22 I CB -0.196 37.855 38.000 0.085 0.000 1.091 22 I HN -0.100 nan 8.210 nan 0.000 0.467 23 A N 0.344 123.264 122.820 0.167 0.000 2.076 23 A HA -0.213 4.077 4.320 -0.051 0.000 0.220 23 A C 2.021 179.674 177.584 0.115 0.000 1.160 23 A CA 1.437 53.579 52.037 0.176 0.000 0.653 23 A CB -0.298 18.868 19.000 0.276 0.000 0.801 23 A HN 0.452 nan 8.150 nan 0.000 0.455 24 K N -0.212 120.245 120.400 0.094 0.000 2.498 24 K HA 0.215 4.505 4.320 -0.051 0.000 0.207 24 K C 0.935 177.562 176.600 0.044 0.000 1.033 24 K CA 0.093 56.406 56.287 0.044 0.000 1.138 24 K CB 0.510 33.024 32.500 0.023 0.000 0.860 24 K HN 0.405 nan 8.250 nan 0.000 0.490 25 G N 0.991 109.827 108.800 0.059 0.000 2.712 25 G HA2 -0.075 3.854 3.960 -0.051 0.000 0.258 25 G HA3 -0.075 3.854 3.960 -0.051 0.000 0.258 25 G C 0.561 175.492 174.900 0.050 0.000 1.241 25 G CA -0.276 44.856 45.100 0.054 0.000 0.923 25 G HN 0.120 nan 8.290 nan 0.000 0.548 26 E N -0.686 119.544 120.200 0.051 0.000 2.442 26 E HA -0.007 4.312 4.350 -0.051 0.000 0.195 26 E C 1.475 178.120 176.600 0.075 0.000 1.030 26 E CA 0.286 56.718 56.400 0.053 0.000 0.869 26 E CB 0.339 30.068 29.700 0.047 0.000 0.857 26 E HN 0.663 nan 8.360 nan 0.000 0.505 27 R N 0.389 120.942 120.500 0.089 0.000 2.718 27 R HA 0.235 4.544 4.340 -0.051 0.000 0.307 27 R C -0.179 176.216 176.300 0.158 0.000 1.244 27 R CA -0.411 55.767 56.100 0.130 0.000 1.348 27 R CB 0.275 30.651 30.300 0.128 0.000 1.304 27 R HN -0.254 nan 8.270 nan 0.000 0.663 28 Q N 0.902 120.784 119.800 0.137 0.000 2.299 28 Q HA 0.345 4.654 4.340 -0.051 0.000 0.246 28 Q C -0.450 175.648 176.000 0.163 0.000 0.935 28 Q CA 0.025 55.909 55.803 0.136 0.000 0.887 28 Q CB 1.990 30.783 28.738 0.091 0.000 1.223 28 Q HN 0.364 nan 8.270 nan 0.000 0.439 29 S N 2.386 118.180 115.700 0.158 0.000 2.638 29 S HA 0.657 5.096 4.470 -0.051 0.000 0.302 29 S C -2.315 172.267 174.600 -0.030 0.000 1.096 29 S CA -1.153 57.092 58.200 0.076 0.000 0.953 29 S CB 1.989 65.252 63.200 0.105 0.000 1.107 29 S HN 0.456 nan 8.310 nan 0.000 0.503 30 P HA 0.443 nan 4.420 nan 0.000 0.279 30 P C -0.886 176.242 177.300 -0.288 0.000 1.282 30 P CA -0.393 62.360 63.100 -0.578 0.000 0.788 30 P CB 0.507 31.701 31.700 -0.844 0.000 1.139 31 V N -4.164 115.580 119.914 -0.283 0.000 3.102 31 V HA 0.564 4.654 4.120 -0.051 0.000 0.312 31 V C -0.753 175.256 176.094 -0.143 0.000 1.135 31 V CA -1.098 61.077 62.300 -0.208 0.000 1.022 31 V CB 1.476 33.089 31.823 -0.350 0.000 1.056 31 V HN 0.426 nan 8.190 nan 0.000 0.436 32 D N 0.934 121.249 120.400 -0.142 0.000 2.308 32 D HA 0.433 5.043 4.640 -0.051 0.000 0.251 32 D C -0.404 175.782 176.300 -0.191 0.000 1.127 32 D CA -0.104 53.821 54.000 -0.124 0.000 0.876 32 D CB 0.910 41.649 40.800 -0.103 0.000 1.176 32 D HN 0.646 nan 8.370 nan 0.000 0.446 33 I N 3.311 123.739 120.570 -0.238 0.000 2.297 33 I HA 0.128 4.267 4.170 -0.051 0.000 0.291 33 I C -0.065 175.848 176.117 -0.340 0.000 1.033 33 I CA -0.651 60.407 61.300 -0.402 0.000 1.253 33 I CB 1.048 38.620 38.000 -0.714 0.000 1.396 33 I HN 0.373 nan 8.210 nan 0.000 0.476 34 D N 5.005 125.257 120.400 -0.248 0.000 2.365 34 D HA 0.028 4.637 4.640 -0.051 0.000 0.237 34 D C 1.414 177.615 176.300 -0.164 0.000 1.190 34 D CA -0.243 53.671 54.000 -0.144 0.000 0.867 34 D CB 1.218 41.976 40.800 -0.070 0.000 1.050 34 D HN 0.656 nan 8.370 nan 0.000 0.491 35 T N 1.191 115.625 114.554 -0.201 0.000 2.915 35 T HA -0.166 4.154 4.350 -0.051 0.000 0.269 35 T C 1.370 175.951 174.700 -0.198 0.000 1.071 35 T CA 0.973 62.966 62.100 -0.179 0.000 1.132 35 T CB -0.262 68.525 68.868 -0.136 0.000 0.878 35 T HN 0.492 nan 8.240 nan 0.000 0.479 36 H N 0.083 119.176 119.070 0.038 0.000 2.551 36 H HA 0.215 4.740 4.556 -0.051 0.000 0.266 36 H C 1.651 176.990 175.328 0.018 0.000 0.964 36 H CA 1.046 57.113 56.048 0.032 0.000 1.180 36 H CB 0.159 29.932 29.762 0.018 0.000 1.408 36 H HN 0.402 nan 8.280 nan 0.000 0.563 37 T N 0.154 114.758 114.554 0.082 0.000 3.001 37 T HA 0.278 4.598 4.350 -0.051 0.000 0.251 37 T C 0.974 175.690 174.700 0.027 0.000 1.040 37 T CA 0.049 62.176 62.100 0.046 0.000 0.985 37 T CB 0.142 69.025 68.868 0.026 0.000 1.011 37 T HN 0.313 nan 8.240 nan 0.000 0.509 38 A N 2.069 124.902 122.820 0.022 0.000 2.477 38 A HA 0.424 4.714 4.320 -0.051 0.000 0.246 38 A C 0.388 178.005 177.584 0.054 0.000 1.078 38 A CA 0.024 52.091 52.037 0.050 0.000 0.770 38 A CB 0.211 19.290 19.000 0.132 0.000 1.011 38 A HN 0.004 nan 8.150 nan 0.000 0.494 39 K N 2.071 122.501 120.400 0.050 0.000 2.248 39 K HA 0.208 4.497 4.320 -0.051 0.000 0.281 39 K C -0.999 175.612 176.600 0.019 0.000 1.054 39 K CA -0.500 55.808 56.287 0.036 0.000 0.903 39 K CB 0.422 32.932 32.500 0.017 0.000 1.077 39 K HN 0.611 nan 8.250 nan 0.000 0.474 40 Y N 3.291 123.529 120.300 -0.102 0.000 2.544 40 Y HA 0.088 4.607 4.550 -0.052 0.000 0.330 40 Y C -0.339 175.503 175.900 -0.098 0.000 1.136 40 Y CA -0.278 57.727 58.100 -0.159 0.000 1.417 40 Y CB 0.430 38.797 38.460 -0.155 0.000 1.229 40 Y HN 0.498 nan 8.280 nan 0.000 0.532 41 D N 8.995 128.984 120.400 -0.685 0.000 2.462 41 D HA 0.284 4.893 4.640 -0.051 0.000 0.245 41 D C -2.297 173.548 176.300 -0.758 0.000 1.122 41 D CA -2.498 51.167 54.000 -0.560 0.000 0.864 41 D CB 1.826 42.478 40.800 -0.245 0.000 1.098 41 D HN 0.387 nan 8.370 nan 0.000 0.541 42 P HA -0.034 nan 4.420 nan 0.000 0.245 42 P C 0.832 178.005 177.300 -0.212 0.000 1.212 42 P CA 0.329 63.132 63.100 -0.495 0.000 0.774 42 P CB 0.229 31.745 31.700 -0.307 0.000 0.999 43 S N -1.217 114.369 115.700 -0.190 0.000 2.558 43 S HA 0.092 4.531 4.470 -0.051 0.000 0.217 43 S C 0.813 175.375 174.600 -0.062 0.000 0.975 43 S CA -0.355 57.789 58.200 -0.094 0.000 0.912 43 S CB -0.852 62.304 63.200 -0.074 0.000 0.776 43 S HN 0.032 nan 8.310 nan 0.000 0.526 44 L N 2.273 123.444 121.223 -0.087 0.000 2.380 44 L HA 0.354 4.663 4.340 -0.051 0.000 0.273 44 L C 0.274 177.159 176.870 0.025 0.000 1.138 44 L CA -0.372 54.465 54.840 -0.004 0.000 0.832 44 L CB 0.872 42.925 42.059 -0.011 0.000 1.124 44 L HN 0.161 nan 8.230 nan 0.000 0.454 45 K N 3.648 124.088 120.400 0.067 0.000 2.090 45 K HA 0.402 4.692 4.320 -0.051 0.000 0.250 45 K C -2.344 174.334 176.600 0.131 0.000 1.004 45 K CA -1.627 54.697 56.287 0.063 0.000 0.919 45 K CB 0.396 32.915 32.500 0.032 0.000 1.045 45 K HN 0.281 nan 8.250 nan 0.000 0.471 46 P HA 0.054 nan 4.420 nan 0.000 0.271 46 P C -0.611 176.726 177.300 0.060 0.000 1.218 46 P CA -0.147 63.022 63.100 0.116 0.000 0.780 46 P CB 0.465 32.193 31.700 0.047 0.000 0.901 47 L N 1.108 122.355 121.223 0.041 0.000 2.464 47 L HA 0.292 4.601 4.340 -0.051 0.000 0.264 47 L C 0.859 177.662 176.870 -0.111 0.000 1.199 47 L CA 0.303 55.075 54.840 -0.113 0.000 0.818 47 L CB 0.500 42.437 42.059 -0.203 0.000 1.102 47 L HN 0.361 nan 8.230 nan 0.000 0.473 48 S N 1.285 116.893 115.700 -0.152 0.000 2.707 48 S HA 0.497 4.936 4.470 -0.051 0.000 0.312 48 S C -0.894 173.578 174.600 -0.214 0.000 1.116 48 S CA -0.608 57.504 58.200 -0.146 0.000 1.078 48 S CB 0.969 64.105 63.200 -0.106 0.000 0.997 48 S HN 0.249 nan 8.310 nan 0.000 0.477 49 V N 5.119 124.872 119.914 -0.267 0.000 2.328 49 V HA 0.477 4.566 4.120 -0.051 0.000 0.278 49 V C -0.275 175.593 176.094 -0.378 0.000 1.021 49 V CA -0.554 61.473 62.300 -0.454 0.000 0.838 49 V CB 1.372 32.847 31.823 -0.581 0.000 0.999 49 V HN 0.887 nan 8.190 nan 0.000 0.447 50 S N 5.404 120.950 115.700 -0.257 0.000 2.516 50 S HA 0.474 4.913 4.470 -0.051 0.000 0.268 50 S C -0.350 174.321 174.600 0.118 0.000 1.251 50 S CA -0.455 57.698 58.200 -0.079 0.000 1.153 50 S CB 0.308 63.494 63.200 -0.024 0.000 1.009 50 S HN 0.634 nan 8.310 nan 0.000 0.479 51 Y N 1.849 122.131 120.300 -0.030 0.000 2.584 51 Y HA 0.134 4.655 4.550 -0.049 0.000 0.254 51 Y C 1.658 177.552 175.900 -0.011 0.000 1.177 51 Y CA -1.527 56.556 58.100 -0.029 0.000 1.216 51 Y CB -0.228 38.207 38.460 -0.042 0.000 1.172 51 Y HN 0.600 nan 8.280 nan 0.000 0.529 52 D N -0.725 119.754 120.400 0.133 0.000 2.219 52 D HA -0.157 4.453 4.640 -0.051 0.000 0.205 52 D C 0.876 177.218 176.300 0.070 0.000 0.970 52 D CA 1.002 55.048 54.000 0.076 0.000 0.851 52 D CB 0.044 40.867 40.800 0.040 0.000 0.943 52 D HN 0.302 nan 8.370 nan 0.000 0.488 53 Q N 0.304 120.151 119.800 0.077 0.000 2.220 53 Q HA 0.333 4.642 4.340 -0.051 0.000 0.205 53 Q C 0.328 176.381 176.000 0.089 0.000 0.865 53 Q CA -0.230 55.614 55.803 0.068 0.000 0.960 53 Q CB 1.003 29.774 28.738 0.055 0.000 1.097 53 Q HN 0.283 nan 8.270 nan 0.000 0.493 54 A N 1.344 124.227 122.820 0.104 0.000 2.565 54 A HA 0.156 4.445 4.320 -0.051 0.000 0.237 54 A C 0.098 177.816 177.584 0.225 0.000 1.053 54 A CA 0.650 52.777 52.037 0.149 0.000 0.755 54 A CB 0.207 19.255 19.000 0.080 0.000 0.980 54 A HN 0.088 nan 8.150 nan 0.000 0.506 55 T N 2.637 117.382 114.554 0.318 0.000 2.934 55 T HA 0.446 4.765 4.350 -0.051 0.000 0.328 55 T C 0.213 175.001 174.700 0.147 0.000 1.068 55 T CA -0.040 62.179 62.100 0.199 0.000 1.018 55 T CB 0.504 69.443 68.868 0.119 0.000 1.009 55 T HN 0.937 nan 8.240 nan 0.000 0.471 56 S N 3.078 118.741 115.700 -0.061 0.000 2.601 56 S HA 0.563 5.002 4.470 -0.051 0.000 0.271 56 S C 0.815 175.272 174.600 -0.239 0.000 1.305 56 S CA -0.825 57.052 58.200 -0.539 0.000 1.022 56 S CB 0.998 63.892 63.200 -0.510 0.000 0.940 56 S HN 0.581 nan 8.310 nan 0.000 0.525 57 L N 0.017 121.097 121.223 -0.238 0.000 2.663 57 L HA 0.493 4.802 4.340 -0.051 0.000 0.218 57 L C 1.089 177.932 176.870 -0.046 0.000 1.043 57 L CA -0.006 54.773 54.840 -0.102 0.000 0.876 57 L CB 0.246 42.263 42.059 -0.070 0.000 1.263 57 L HN 0.708 nan 8.230 nan 0.000 0.486 58 R N -0.152 120.313 120.500 -0.059 0.000 2.692 58 R HA 0.556 4.865 4.340 -0.051 0.000 0.269 58 R C -2.043 174.205 176.300 -0.086 0.000 1.030 58 R CA -0.578 55.511 56.100 -0.019 0.000 0.882 58 R CB 2.777 33.046 30.300 -0.051 0.000 1.250 58 R HN -0.022 nan 8.270 nan 0.000 0.465 59 I N 3.351 123.845 120.570 -0.127 0.000 2.509 59 I HA 0.536 4.676 4.170 -0.051 0.000 0.293 59 I C -1.782 174.242 176.117 -0.156 0.000 1.020 59 I CA -1.082 60.057 61.300 -0.269 0.000 1.088 59 I CB 1.794 39.436 38.000 -0.596 0.000 1.267 59 I HN 0.605 nan 8.210 nan 0.000 0.430 60 L N 7.480 128.645 121.223 -0.096 0.000 2.422 60 L HA 0.553 4.862 4.340 -0.051 0.000 0.264 60 L C -1.499 175.375 176.870 0.006 0.000 0.984 60 L CA -0.341 54.469 54.840 -0.051 0.000 0.819 60 L CB 1.888 43.920 42.059 -0.044 0.000 1.330 60 L HN 0.629 nan 8.230 nan 0.000 0.410 61 N N 2.399 121.098 118.700 -0.002 0.000 2.426 61 N HA 0.217 4.926 4.740 -0.051 0.000 0.257 61 N C -0.304 175.203 175.510 -0.005 0.000 1.002 61 N CA -0.238 52.831 53.050 0.032 0.000 0.942 61 N CB 0.822 39.310 38.487 0.003 0.000 1.112 61 N HN 0.796 nan 8.380 nan 0.000 0.499 62 N N 3.026 121.724 118.700 -0.003 0.000 2.230 62 N HA 0.168 4.877 4.740 -0.051 0.000 0.202 62 N C 1.023 176.385 175.510 -0.247 0.000 1.119 62 N CA 0.347 53.367 53.050 -0.049 0.000 0.851 62 N CB 0.134 38.645 38.487 0.039 0.000 0.990 62 N HN 0.665 nan 8.380 nan 0.000 0.497 63 G N -0.223 108.438 108.800 -0.232 0.000 2.195 63 G HA2 -0.312 3.617 3.960 -0.051 0.000 0.246 63 G HA3 -0.312 3.617 3.960 -0.051 0.000 0.246 63 G C 0.487 175.117 174.900 -0.451 0.000 0.984 63 G CA 0.555 45.428 45.100 -0.379 0.000 0.633 63 G HN 0.627 nan 8.290 nan 0.000 0.525 64 H N -0.371 118.797 119.070 0.164 0.000 3.457 64 H HA 0.708 5.275 4.556 0.019 0.000 0.255 64 H C 1.027 176.486 175.328 0.218 0.000 1.082 64 H CA 0.877 57.098 56.048 0.288 0.000 1.189 64 H CB 0.875 30.780 29.762 0.239 0.000 1.511 64 H HN 1.094 nan 8.280 nan 0.000 0.527 65 A N 0.587 123.524 122.820 0.195 0.000 2.483 65 A HA 0.517 4.807 4.320 -0.051 0.000 0.306 65 A C -1.868 175.828 177.584 0.188 0.000 1.137 65 A CA -0.827 51.292 52.037 0.136 0.000 0.626 65 A CB 0.387 19.372 19.000 -0.025 0.000 1.352 65 A HN 0.194 nan 8.150 nan 0.000 0.508 66 F N 0.189 120.230 119.950 0.153 0.000 2.507 66 F HA 0.748 5.231 4.527 -0.073 0.000 0.325 66 F C -0.565 175.241 175.800 0.009 0.000 1.116 66 F CA -0.851 57.153 58.000 0.006 0.000 0.930 66 F CB 1.211 40.145 39.000 -0.109 0.000 1.146 66 F HN 0.489 nan 8.300 nan 0.000 0.447 67 N N 2.259 120.981 118.700 0.037 0.000 2.399 67 N HA 0.564 5.273 4.740 -0.051 0.000 0.295 67 N C -1.513 173.884 175.510 -0.188 0.000 1.048 67 N CA -0.996 52.011 53.050 -0.070 0.000 0.886 67 N CB 2.577 41.036 38.487 -0.046 0.000 1.185 67 N HN 0.428 nan 8.380 nan 0.000 0.487 68 V N 2.236 121.878 119.914 -0.453 0.000 2.383 68 V HA 0.194 4.283 4.120 -0.051 0.000 0.275 68 V C -0.016 175.842 176.094 -0.393 0.000 1.036 68 V CA -0.388 61.560 62.300 -0.586 0.000 0.889 68 V CB 1.036 32.205 31.823 -1.091 0.000 0.985 68 V HN 0.661 nan 8.190 nan 0.000 0.459 69 E N 3.788 123.809 120.200 -0.298 0.000 2.214 69 E HA 0.620 4.940 4.350 -0.051 0.000 0.274 69 E C -1.393 175.015 176.600 -0.321 0.000 0.977 69 E CA -0.394 55.914 56.400 -0.153 0.000 0.827 69 E CB 1.941 31.580 29.700 -0.102 0.000 1.130 69 E HN 0.494 nan 8.360 nan 0.000 0.394 70 F N 0.542 120.485 119.950 -0.011 0.000 2.579 70 F HA 0.177 4.674 4.527 -0.050 0.000 0.324 70 F C 0.216 176.039 175.800 0.038 0.000 1.058 70 F CA -1.038 56.975 58.000 0.021 0.000 0.944 70 F CB 1.328 40.334 39.000 0.009 0.000 1.245 70 F HN 0.299 nan 8.300 nan 0.000 0.477 71 D N 1.570 122.104 120.400 0.223 0.000 2.338 71 D HA 0.073 4.682 4.640 -0.051 0.000 0.255 71 D C -0.060 176.354 176.300 0.191 0.000 1.237 71 D CA -0.122 53.974 54.000 0.161 0.000 0.883 71 D CB 0.421 41.291 40.800 0.116 0.000 1.087 71 D HN 0.521 nan 8.370 nan 0.000 0.485 72 D N 1.114 121.643 120.400 0.215 0.000 2.525 72 D HA -0.047 4.562 4.640 -0.051 0.000 0.229 72 D C 0.776 177.237 176.300 0.268 0.000 1.202 72 D CA -0.224 53.931 54.000 0.257 0.000 0.828 72 D CB -0.341 40.724 40.800 0.442 0.000 1.008 72 D HN 0.186 nan 8.370 nan 0.000 0.493 73 S N -1.148 114.662 115.700 0.185 0.000 2.562 73 S HA 0.062 4.501 4.470 -0.051 0.000 0.221 73 S C 0.644 175.318 174.600 0.123 0.000 0.975 73 S CA -0.044 58.253 58.200 0.163 0.000 0.918 73 S CB -0.078 63.192 63.200 0.116 0.000 0.772 73 S HN 0.324 nan 8.310 nan 0.000 0.531 74 Q N -0.244 119.611 119.800 0.093 0.000 2.590 74 Q HA 0.317 4.626 4.340 -0.051 0.000 0.295 74 Q C -1.930 174.079 176.000 0.015 0.000 0.973 74 Q CA -0.966 54.867 55.803 0.049 0.000 0.768 74 Q CB 0.781 29.546 28.738 0.044 0.000 1.479 74 Q HN -0.002 nan 8.270 nan 0.000 0.419 75 D N 1.396 121.791 120.400 -0.010 0.000 2.662 75 D HA 0.069 4.678 4.640 -0.051 0.000 0.228 75 D C 0.174 176.475 176.300 0.002 0.000 1.093 75 D CA 0.544 54.526 54.000 -0.030 0.000 1.075 75 D CB 0.284 41.057 40.800 -0.044 0.000 1.122 75 D HN 0.294 nan 8.370 nan 0.000 0.475 76 K N 0.201 120.614 120.400 0.022 0.000 2.121 76 K HA 0.204 4.493 4.320 -0.051 0.000 0.203 76 K C 0.692 177.327 176.600 0.059 0.000 1.041 76 K CA 0.424 56.739 56.287 0.046 0.000 0.969 76 K CB 0.550 33.091 32.500 0.067 0.000 0.799 76 K HN 0.127 nan 8.250 nan 0.000 0.456 77 A N 1.745 124.594 122.820 0.049 0.000 2.323 77 A HA 0.490 4.779 4.320 -0.051 0.000 0.305 77 A C -0.627 177.052 177.584 0.159 0.000 1.275 77 A CA -0.664 51.437 52.037 0.107 0.000 0.804 77 A CB 0.624 19.538 19.000 -0.143 0.000 1.152 77 A HN 0.050 nan 8.150 nan 0.000 0.487 78 V N 0.835 120.867 119.914 0.197 0.000 3.001 78 V HA 0.914 5.003 4.120 -0.051 0.000 0.314 78 V C -1.028 175.105 176.094 0.064 0.000 1.099 78 V CA -1.014 61.363 62.300 0.128 0.000 0.989 78 V CB 1.695 33.527 31.823 0.015 0.000 1.040 78 V HN 0.961 nan 8.190 nan 0.000 0.434 79 L N 3.284 124.490 121.223 -0.029 0.000 2.346 79 L HA 0.917 5.226 4.340 -0.051 0.000 0.276 79 L C -0.350 176.430 176.870 -0.149 0.000 1.006 79 L CA -0.034 54.664 54.840 -0.237 0.000 0.817 79 L CB 1.549 43.227 42.059 -0.634 0.000 1.272 79 L HN 1.131 nan 8.230 nan 0.000 0.421 80 K N 2.823 123.125 120.400 -0.163 0.000 2.556 80 K HA 0.909 5.198 4.320 -0.051 0.000 0.289 80 K C -0.170 176.353 176.600 -0.129 0.000 1.040 80 K CA -0.557 55.673 56.287 -0.096 0.000 0.894 80 K CB 0.871 33.347 32.500 -0.040 0.000 1.547 80 K HN 1.090 nan 8.250 nan 0.000 0.417 81 G N -0.465 108.284 108.800 -0.086 0.000 2.584 81 G HA2 0.179 4.108 3.960 -0.051 0.000 0.229 81 G HA3 0.179 4.108 3.960 -0.051 0.000 0.229 81 G C 0.593 175.433 174.900 -0.101 0.000 1.320 81 G CA 0.462 45.517 45.100 -0.075 0.000 0.891 81 G HN 1.884 nan 8.290 nan 0.000 0.573 82 G N -0.794 107.975 108.800 -0.053 0.000 2.574 82 G HA2 -0.018 3.911 3.960 -0.051 0.000 0.286 82 G HA3 -0.018 3.911 3.960 -0.051 0.000 0.286 82 G C -0.502 174.404 174.900 0.011 0.000 1.212 82 G CA 1.581 46.662 45.100 -0.031 0.000 0.979 82 G HN 1.583 nan 8.290 nan 0.000 0.557 83 P HA 0.283 nan 4.420 nan 0.000 0.257 83 P C 0.666 177.938 177.300 -0.047 0.000 1.281 83 P CA 0.192 63.291 63.100 -0.002 0.000 0.826 83 P CB -0.005 31.705 31.700 0.017 0.000 1.237 84 L N 0.498 121.664 121.223 -0.095 0.000 2.399 84 L HA 0.353 4.662 4.340 -0.051 0.000 0.266 84 L C 0.273 177.159 176.870 0.027 0.000 1.114 84 L CA -0.399 54.402 54.840 -0.065 0.000 0.804 84 L CB 0.471 42.410 42.059 -0.200 0.000 1.146 84 L HN -0.202 nan 8.230 nan 0.000 0.451 85 D N 1.933 122.396 120.400 0.105 0.000 2.391 85 D HA 0.558 5.167 4.640 -0.051 0.000 0.245 85 D C 0.289 176.648 176.300 0.097 0.000 1.069 85 D CA 0.161 54.205 54.000 0.073 0.000 0.831 85 D CB 1.965 42.793 40.800 0.047 0.000 1.204 85 D HN 0.775 nan 8.370 nan 0.000 0.503 86 G N 1.733 110.554 108.800 0.035 0.000 2.712 86 G HA2 -0.128 3.801 3.960 -0.051 0.000 0.683 86 G HA3 -0.128 3.801 3.960 -0.051 0.000 0.683 86 G C -0.545 174.375 174.900 0.034 0.000 1.320 86 G CA -0.932 44.150 45.100 -0.030 0.000 0.847 86 G HN 0.448 nan 8.290 nan 0.000 0.553 87 T N 0.825 115.325 114.554 -0.089 0.000 2.829 87 T HA 0.627 4.946 4.350 -0.051 0.000 0.282 87 T C -0.943 173.629 174.700 -0.214 0.000 0.990 87 T CA 0.058 62.117 62.100 -0.067 0.000 1.028 87 T CB 1.197 69.995 68.868 -0.117 0.000 0.951 87 T HN 0.501 nan 8.240 nan 0.000 0.460 88 Y N 1.595 121.792 120.300 -0.172 0.000 2.350 88 Y HA 0.447 4.966 4.550 -0.053 0.000 0.338 88 Y C 0.718 176.514 175.900 -0.172 0.000 0.961 88 Y CA -1.092 56.900 58.100 -0.181 0.000 1.100 88 Y CB 1.336 39.721 38.460 -0.124 0.000 1.179 88 Y HN 0.368 nan 8.280 nan 0.000 0.454 89 R N 2.672 122.997 120.500 -0.293 0.000 2.357 89 R HA 0.367 4.676 4.340 -0.051 0.000 0.296 89 R C -0.884 175.345 176.300 -0.118 0.000 1.052 89 R CA -1.090 54.836 56.100 -0.290 0.000 0.988 89 R CB 1.163 31.094 30.300 -0.615 0.000 1.025 89 R HN 0.539 nan 8.270 nan 0.000 0.469 90 L N 4.122 125.316 121.223 -0.047 0.000 2.462 90 L HA 0.074 4.384 4.340 -0.051 0.000 0.272 90 L C 0.625 177.443 176.870 -0.086 0.000 1.166 90 L CA 0.793 55.455 54.840 -0.296 0.000 0.880 90 L CB 0.489 42.217 42.059 -0.551 0.000 1.142 90 L HN 0.794 nan 8.230 nan 0.000 0.473 91 I N 2.507 123.092 120.570 0.024 0.000 3.300 91 I HA 0.172 4.311 4.170 -0.051 0.000 0.279 91 I C -0.267 175.950 176.117 0.167 0.000 1.172 91 I CA 0.096 61.502 61.300 0.178 0.000 1.431 91 I CB 0.274 38.417 38.000 0.238 0.000 1.240 91 I HN 0.902 nan 8.210 nan 0.000 0.453 92 Q N 0.365 120.230 119.800 0.109 0.000 2.702 92 Q HA 0.384 4.693 4.340 -0.051 0.000 0.289 92 Q C -1.262 174.839 176.000 0.168 0.000 0.923 92 Q CA -0.804 55.098 55.803 0.165 0.000 0.787 92 Q CB 1.261 30.028 28.738 0.049 0.000 1.476 92 Q HN 0.171 nan 8.270 nan 0.000 0.402 93 F N -1.116 118.901 119.950 0.112 0.000 2.588 93 F HA 0.937 5.438 4.527 -0.044 0.000 0.314 93 F C -0.823 174.902 175.800 -0.126 0.000 1.069 93 F CA -0.596 57.352 58.000 -0.086 0.000 0.931 93 F CB 1.998 40.919 39.000 -0.132 0.000 1.260 93 F HN 0.873 nan 8.300 nan 0.000 0.465 94 H N -0.369 118.729 119.070 0.048 0.000 2.948 94 H HA 0.610 5.138 4.556 -0.046 0.000 0.315 94 H C -2.300 172.821 175.328 -0.345 0.000 1.360 94 H CA -1.152 54.773 56.048 -0.206 0.000 1.125 94 H CB 1.688 31.347 29.762 -0.173 0.000 1.844 94 H HN 0.662 nan 8.280 nan 0.000 0.529 95 F N -0.091 119.776 119.950 -0.140 0.000 2.598 95 F HA 0.479 4.971 4.527 -0.059 0.000 0.327 95 F C 0.224 176.030 175.800 0.010 0.000 1.057 95 F CA -0.651 57.367 58.000 0.031 0.000 0.957 95 F CB 1.841 40.955 39.000 0.189 0.000 1.278 95 F HN 0.405 nan 8.300 nan 0.000 0.484 96 H N 0.209 119.612 119.070 0.555 0.000 2.589 96 H HA 0.356 4.884 4.556 -0.046 0.000 0.351 96 H C -1.417 174.229 175.328 0.531 0.000 1.074 96 H CA -0.847 55.409 56.048 0.346 0.000 1.203 96 H CB 2.074 31.995 29.762 0.265 0.000 1.558 96 H HN 0.813 nan 8.280 nan 0.000 0.522 97 W N 1.672 123.221 121.300 0.414 0.000 3.018 97 W HA 0.688 5.305 4.660 -0.071 0.000 0.352 97 W C -0.875 175.871 176.519 0.379 0.000 1.230 97 W CA -1.302 56.256 57.345 0.356 0.000 1.162 97 W CB 0.495 30.187 29.460 0.387 0.000 1.483 97 W HN 0.687 nan 8.180 nan 0.000 0.584 98 G N -0.326 108.777 108.800 0.506 0.000 2.667 98 G HA2 0.439 4.368 3.960 -0.051 0.000 0.310 98 G HA3 0.439 4.368 3.960 -0.051 0.000 0.310 98 G C 0.092 175.229 174.900 0.395 0.000 1.259 98 G CA -0.450 44.899 45.100 0.415 0.000 1.019 98 G HN 0.935 nan 8.290 nan 0.000 0.496 99 S N -1.449 114.438 115.700 0.312 0.000 2.528 99 S HA 0.307 4.746 4.470 -0.051 0.000 0.219 99 S C 0.615 175.324 174.600 0.182 0.000 0.985 99 S CA 0.057 58.401 58.200 0.239 0.000 0.914 99 S CB -0.307 63.011 63.200 0.196 0.000 0.776 99 S HN 0.308 nan 8.310 nan 0.000 0.526 100 L N 0.571 121.895 121.223 0.167 0.000 2.376 100 L HA 0.493 4.803 4.340 -0.051 0.000 0.258 100 L C -0.128 176.797 176.870 0.091 0.000 1.013 100 L CA -0.906 53.999 54.840 0.110 0.000 0.822 100 L CB 1.505 43.619 42.059 0.091 0.000 1.388 100 L HN -0.190 nan 8.230 nan 0.000 0.413 101 D N 1.024 121.456 120.400 0.054 0.000 2.310 101 D HA -0.060 4.550 4.640 -0.051 0.000 0.212 101 D C 1.642 177.949 176.300 0.011 0.000 0.965 101 D CA 1.080 55.102 54.000 0.036 0.000 0.879 101 D CB 0.130 40.941 40.800 0.017 0.000 0.921 101 D HN 0.806 nan 8.370 nan 0.000 0.510 102 G N 0.053 108.853 108.800 -0.000 0.000 2.985 102 G HA2 0.002 3.931 3.960 -0.051 0.000 0.209 102 G HA3 0.002 3.931 3.960 -0.051 0.000 0.209 102 G C 0.475 175.325 174.900 -0.084 0.000 1.165 102 G CA -0.054 45.019 45.100 -0.046 0.000 0.776 102 G HN 0.348 nan 8.290 nan 0.000 0.541 103 Q N -3.264 116.495 119.800 -0.068 0.000 2.534 103 Q HA 0.600 4.909 4.340 -0.051 0.000 0.290 103 Q C 0.080 175.957 176.000 -0.204 0.000 0.991 103 Q CA -0.470 55.204 55.803 -0.215 0.000 0.783 103 Q CB 1.468 30.123 28.738 -0.138 0.000 1.470 103 Q HN 0.374 nan 8.270 nan 0.000 0.406 104 G N 0.568 109.010 108.800 -0.596 0.000 3.382 104 G HA2 -0.154 3.775 3.960 -0.051 0.000 0.214 104 G HA3 -0.154 3.775 3.960 -0.051 0.000 0.214 104 G C 0.063 174.836 174.900 -0.210 0.000 1.025 104 G CA 0.105 45.036 45.100 -0.280 0.000 0.869 104 G HN 1.153 nan 8.290 nan 0.000 0.458 105 S N 0.415 116.026 115.700 -0.149 0.000 2.603 105 S HA 0.614 5.053 4.470 -0.051 0.000 0.268 105 S C 0.802 175.395 174.600 -0.012 0.000 1.317 105 S CA 0.622 58.898 58.200 0.126 0.000 1.012 105 S CB 2.142 65.565 63.200 0.371 0.000 0.926 105 S HN 0.357 nan 8.310 nan 0.000 0.539 106 E N 0.475 120.766 120.200 0.151 0.000 2.110 106 E HA 0.050 4.369 4.350 -0.051 0.000 0.193 106 E C -0.142 176.429 176.600 -0.048 0.000 0.950 106 E CA 0.375 56.807 56.400 0.052 0.000 0.840 106 E CB -0.165 29.524 29.700 -0.019 0.000 0.809 106 E HN 0.772 nan 8.360 nan 0.000 0.465 107 H N 0.700 119.873 119.070 0.173 0.000 2.690 107 H HA 0.132 4.657 4.556 -0.052 0.000 0.365 107 H C 0.112 175.595 175.328 0.258 0.000 1.142 107 H CA 0.488 56.644 56.048 0.180 0.000 1.417 107 H CB 0.917 30.816 29.762 0.228 0.000 1.446 107 H HN 0.030 nan 8.280 nan 0.000 0.599 108 T N -1.069 113.597 114.554 0.186 0.000 2.916 108 T HA 0.609 4.928 4.350 -0.051 0.000 0.292 108 T C -0.895 173.769 174.700 -0.060 0.000 1.055 108 T CA -1.022 61.078 62.100 0.000 0.000 1.009 108 T CB 1.228 70.050 68.868 -0.077 0.000 1.118 108 T HN 0.276 nan 8.240 nan 0.000 0.497 109 V N 2.491 122.318 119.914 -0.145 0.000 2.349 109 V HA 0.370 4.459 4.120 -0.051 0.000 0.284 109 V C -0.464 175.547 176.094 -0.138 0.000 1.014 109 V CA -0.584 61.615 62.300 -0.168 0.000 0.826 109 V CB 0.650 32.415 31.823 -0.096 0.000 1.009 109 V HN 1.117 nan 8.190 nan 0.000 0.431 110 D N 4.422 124.741 120.400 -0.135 0.000 2.772 110 D HA -0.175 4.434 4.640 -0.051 0.000 0.233 110 D C 1.069 177.321 176.300 -0.080 0.000 1.143 110 D CA 1.005 54.959 54.000 -0.078 0.000 0.700 110 D CB -0.470 40.309 40.800 -0.036 0.000 1.076 110 D HN 0.831 nan 8.370 nan 0.000 0.430 111 K N -2.668 117.673 120.400 -0.098 0.000 3.547 111 K HA -0.252 4.038 4.320 -0.051 0.000 0.309 111 K C 0.546 177.064 176.600 -0.137 0.000 1.324 111 K CA 1.197 57.425 56.287 -0.099 0.000 0.988 111 K CB -1.214 31.243 32.500 -0.071 0.000 1.261 111 K HN 0.524 nan 8.250 nan 0.000 0.444 112 K N 2.376 122.668 120.400 -0.181 0.000 2.322 112 K HA 0.136 4.425 4.320 -0.051 0.000 0.283 112 K C -0.268 176.122 176.600 -0.349 0.000 1.042 112 K CA 0.131 56.249 56.287 -0.281 0.000 0.958 112 K CB 0.544 32.832 32.500 -0.353 0.000 0.984 112 K HN -0.003 nan 8.250 nan 0.000 0.473 113 K N 3.084 123.275 120.400 -0.347 0.000 2.138 113 K HA 0.219 4.508 4.320 -0.051 0.000 0.263 113 K C -0.826 175.535 176.600 -0.398 0.000 0.965 113 K CA -0.631 55.470 56.287 -0.310 0.000 0.868 113 K CB 0.960 33.285 32.500 -0.292 0.000 1.083 113 K HN 0.386 nan 8.250 nan 0.000 0.443 114 Y N -0.378 119.810 120.300 -0.185 0.000 2.545 114 Y HA 0.233 4.751 4.550 -0.052 0.000 0.324 114 Y C 1.268 177.154 175.900 -0.023 0.000 1.220 114 Y CA -0.234 57.814 58.100 -0.086 0.000 1.290 114 Y CB 1.206 39.655 38.460 -0.018 0.000 1.355 114 Y HN 0.734 nan 8.280 nan 0.000 0.516 115 A N 0.576 123.523 122.820 0.211 0.000 2.014 115 A HA 0.436 4.725 4.320 -0.051 0.000 0.218 115 A C 0.681 178.403 177.584 0.230 0.000 1.163 115 A CA 1.447 53.574 52.037 0.150 0.000 0.652 115 A CB -0.485 18.581 19.000 0.110 0.000 0.808 115 A HN 0.718 nan 8.150 nan 0.000 0.449 116 A N -1.553 121.454 122.820 0.312 0.000 2.586 116 A HA 0.668 4.957 4.320 -0.051 0.000 0.290 116 A C -1.090 176.760 177.584 0.445 0.000 1.086 116 A CA -0.320 51.969 52.037 0.420 0.000 0.665 116 A CB 0.752 20.041 19.000 0.482 0.000 1.279 116 A HN 0.185 nan 8.150 nan 0.000 0.423 117 E N 0.145 120.624 120.200 0.464 0.000 2.274 117 E HA 0.480 4.800 4.350 -0.051 0.000 0.269 117 E C -1.943 174.759 176.600 0.170 0.000 0.891 117 E CA -0.655 55.926 56.400 0.302 0.000 0.784 117 E CB 1.668 31.512 29.700 0.240 0.000 1.225 117 E HN 0.719 nan 8.360 nan 0.000 0.412 118 L N 4.856 126.113 121.223 0.057 0.000 2.305 118 L HA 0.375 4.684 4.340 -0.051 0.000 0.281 118 L C -1.370 175.407 176.870 -0.156 0.000 1.085 118 L CA 0.066 54.740 54.840 -0.277 0.000 0.813 118 L CB 0.657 42.555 42.059 -0.268 0.000 1.157 118 L HN 0.613 nan 8.230 nan 0.000 0.436 119 H N 5.560 124.483 119.070 -0.246 0.000 2.587 119 H HA 0.452 4.976 4.556 -0.052 0.000 0.325 119 H C -0.955 174.253 175.328 -0.201 0.000 1.012 119 H CA -0.885 55.084 56.048 -0.132 0.000 1.213 119 H CB 1.288 31.029 29.762 -0.035 0.000 1.431 119 H HN 0.510 nan 8.280 nan 0.000 0.492 120 L N 4.605 125.858 121.223 0.050 0.000 2.255 120 L HA 0.258 4.567 4.340 -0.051 0.000 0.289 120 L C -0.407 176.448 176.870 -0.025 0.000 1.046 120 L CA -0.709 54.135 54.840 0.005 0.000 0.816 120 L CB 0.972 43.066 42.059 0.058 0.000 1.197 120 L HN 0.361 nan 8.230 nan 0.000 0.427 121 V N 2.964 122.833 119.914 -0.075 0.000 2.407 121 V HA 0.331 4.420 4.120 -0.051 0.000 0.278 121 V C -0.416 175.642 176.094 -0.059 0.000 1.037 121 V CA -0.591 61.726 62.300 0.029 0.000 0.900 121 V CB 0.763 32.683 31.823 0.162 0.000 0.983 121 V HN 0.623 nan 8.190 nan 0.000 0.459 122 H N 3.482 122.648 119.070 0.160 0.000 2.690 122 H HA 0.645 5.172 4.556 -0.049 0.000 0.368 122 H C -0.693 174.880 175.328 0.407 0.000 1.150 122 H CA -0.747 55.426 56.048 0.208 0.000 1.174 122 H CB 1.547 31.378 29.762 0.116 0.000 1.684 122 H HN 0.780 nan 8.280 nan 0.000 0.538 123 W N 1.154 122.699 121.300 0.408 0.000 2.736 123 W HA 0.424 5.053 4.660 -0.052 0.000 0.335 123 W C -0.676 175.883 176.519 0.066 0.000 1.059 123 W CA -0.928 56.596 57.345 0.298 0.000 1.226 123 W CB 0.944 30.584 29.460 0.300 0.000 1.416 123 W HN 0.460 nan 8.180 nan 0.000 0.505 124 N N 3.183 121.906 118.700 0.038 0.000 2.438 124 N HA -0.004 4.705 4.740 -0.051 0.000 0.267 124 N C 0.612 176.020 175.510 -0.171 0.000 1.222 124 N CA 0.555 53.253 53.050 -0.586 0.000 0.930 124 N CB 0.837 39.042 38.487 -0.470 0.000 1.083 124 N HN 0.538 nan 8.380 nan 0.000 0.476 128 Y N 2.047 122.401 120.300 0.089 0.000 2.490 128 Y HA 0.317 4.836 4.550 -0.051 0.000 0.281 128 Y C 1.899 177.858 175.900 0.098 0.000 1.174 128 Y CA 0.761 58.908 58.100 0.078 0.000 1.295 128 Y CB 0.619 39.101 38.460 0.036 0.000 1.062 128 Y HN 0.482 nan 8.280 nan 0.000 0.522 129 G N 0.615 109.605 108.800 0.317 0.000 2.562 129 G HA2 -0.381 3.549 3.960 -0.051 0.000 0.241 129 G HA3 -0.381 3.549 3.960 -0.051 0.000 0.241 129 G C -0.015 174.937 174.900 0.087 0.000 1.120 129 G CA 0.953 46.203 45.100 0.250 0.000 0.673 129 G HN 0.545 nan 8.290 nan 0.000 0.519 130 D N -2.361 117.900 120.400 -0.232 0.000 2.615 130 D HA 0.559 5.168 4.640 -0.051 0.000 0.267 130 D C 0.551 176.294 176.300 -0.928 0.000 1.236 130 D CA -0.337 53.211 54.000 -0.754 0.000 0.839 130 D CB -0.053 40.547 40.800 -0.333 0.000 1.380 130 D HN 0.211 nan 8.370 nan 0.000 0.433 131 F N 0.919 120.128 119.950 -1.235 0.000 2.134 131 F HA 0.094 4.592 4.527 -0.048 0.000 0.299 131 F C 2.147 177.722 175.800 -0.376 0.000 1.097 131 F CA 2.372 59.858 58.000 -0.857 0.000 1.264 131 F CB -0.392 38.203 39.000 -0.675 0.000 1.001 131 F HN 0.522 nan 8.300 nan 0.000 0.479 132 G N 0.131 108.768 108.800 -0.271 0.000 2.448 132 G HA2 -0.196 3.733 3.960 -0.051 0.000 0.219 132 G HA3 -0.196 3.733 3.960 -0.051 0.000 0.219 132 G C 1.727 176.472 174.900 -0.259 0.000 1.127 132 G CA 0.589 45.558 45.100 -0.218 0.000 0.766 132 G HN 0.184 nan 8.290 nan 0.000 0.552 133 K N 0.717 120.970 120.400 -0.245 0.000 2.098 133 K HA 0.251 4.540 4.320 -0.051 0.000 0.203 133 K C 2.868 179.280 176.600 -0.313 0.000 1.051 133 K CA 0.919 57.084 56.287 -0.203 0.000 0.957 133 K CB -0.741 31.706 32.500 -0.088 0.000 0.738 133 K HN 0.204 nan 8.250 nan 0.000 0.447 134 A N 1.742 124.392 122.820 -0.284 0.000 1.908 134 A HA -0.150 4.139 4.320 -0.051 0.000 0.218 134 A C 2.263 179.615 177.584 -0.388 0.000 1.181 134 A CA 2.161 54.035 52.037 -0.273 0.000 0.627 134 A CB -0.968 18.063 19.000 0.051 0.000 0.818 134 A HN 0.157 nan 8.150 nan 0.000 0.445 135 V N -3.030 116.590 119.914 -0.490 0.000 3.026 135 V HA -0.155 3.934 4.120 -0.051 0.000 0.265 135 V C 1.566 177.491 176.094 -0.281 0.000 1.121 135 V CA 1.966 64.022 62.300 -0.406 0.000 1.142 135 V CB -0.752 30.785 31.823 -0.477 0.000 0.730 135 V HN 0.500 nan 8.190 nan 0.000 0.503 136 Q N 0.146 119.769 119.800 -0.296 0.000 2.360 136 Q HA 0.258 4.567 4.340 -0.051 0.000 0.202 136 Q C 0.194 176.041 176.000 -0.255 0.000 0.915 136 Q CA 0.359 56.023 55.803 -0.232 0.000 0.943 136 Q CB 0.353 28.968 28.738 -0.205 0.000 1.064 136 Q HN 0.721 nan 8.270 nan 0.000 0.511 137 Q N -0.026 119.575 119.800 -0.332 0.000 2.345 137 Q HA 0.279 4.588 4.340 -0.051 0.000 0.268 137 Q C -1.821 174.089 176.000 -0.150 0.000 1.054 137 Q CA -1.994 53.617 55.803 -0.320 0.000 0.835 137 Q CB 1.618 29.910 28.738 -0.742 0.000 1.339 137 Q HN -0.107 nan 8.270 nan 0.000 0.447 138 P HA -0.116 nan 4.420 nan 0.000 0.221 138 P C 0.225 177.545 177.300 0.034 0.000 1.150 138 P CA 1.278 64.374 63.100 -0.007 0.000 0.800 138 P CB 0.365 32.073 31.700 0.013 0.000 0.787 139 D N -1.524 118.929 120.400 0.088 0.000 2.593 139 D HA 0.133 4.743 4.640 -0.051 0.000 0.241 139 D C 1.580 178.056 176.300 0.293 0.000 1.257 139 D CA -0.397 53.714 54.000 0.185 0.000 0.828 139 D CB -0.926 40.002 40.800 0.214 0.000 1.049 139 D HN 0.018 nan 8.370 nan 0.000 0.490 140 G N 0.340 109.230 108.800 0.150 0.000 2.421 140 G HA2 0.086 4.015 3.960 -0.051 0.000 0.217 140 G HA3 0.086 4.015 3.960 -0.051 0.000 0.217 140 G C 0.693 175.771 174.900 0.297 0.000 1.143 140 G CA 0.342 45.541 45.100 0.165 0.000 0.784 140 G HN 0.283 nan 8.290 nan 0.000 0.541 141 L N -0.373 120.990 121.223 0.233 0.000 2.323 141 L HA 0.743 5.053 4.340 -0.051 0.000 0.265 141 L C -0.662 176.248 176.870 0.066 0.000 1.012 141 L CA -1.144 53.847 54.840 0.251 0.000 0.820 141 L CB 2.433 44.532 42.059 0.068 0.000 1.334 141 L HN 0.042 nan 8.230 nan 0.000 0.427 142 A N 1.861 124.663 122.820 -0.029 0.000 2.353 142 A HA 0.741 5.030 4.320 -0.051 0.000 0.299 142 A C -1.107 176.343 177.584 -0.225 0.000 1.089 142 A CA -0.433 51.370 52.037 -0.390 0.000 0.736 142 A CB 1.522 19.992 19.000 -0.884 0.000 1.195 142 A HN 0.335 nan 8.150 nan 0.000 0.447 143 V N 3.179 122.832 119.914 -0.435 0.000 2.495 143 V HA 0.409 4.498 4.120 -0.051 0.000 0.298 143 V C -0.617 175.338 176.094 -0.231 0.000 1.031 143 V CA -0.605 61.450 62.300 -0.407 0.000 0.871 143 V CB 1.490 32.701 31.823 -1.021 0.000 0.988 143 V HN 0.787 nan 8.190 nan 0.000 0.432 144 L N 4.433 125.651 121.223 -0.008 0.000 2.265 144 L HA 0.749 5.058 4.340 -0.051 0.000 0.288 144 L C 0.650 177.611 176.870 0.152 0.000 1.058 144 L CA 0.429 55.291 54.840 0.038 0.000 0.809 144 L CB 0.977 43.080 42.059 0.073 0.000 1.179 144 L HN 0.772 nan 8.230 nan 0.000 0.429 145 G N 6.036 114.961 108.800 0.208 0.000 2.343 145 G HA2 0.649 4.578 3.960 -0.051 0.000 0.319 145 G HA3 0.649 4.578 3.960 -0.051 0.000 0.319 145 G C -0.872 173.988 174.900 -0.067 0.000 1.126 145 G CA -0.361 44.890 45.100 0.252 0.000 0.889 145 G HN 0.533 nan 8.290 nan 0.000 0.457 146 I N 1.611 122.117 120.570 -0.106 0.000 2.499 146 I HA 0.323 4.462 4.170 -0.051 0.000 0.288 146 I C -0.855 175.170 176.117 -0.154 0.000 1.048 146 I CA -0.656 60.553 61.300 -0.152 0.000 1.062 146 I CB 2.063 40.044 38.000 -0.031 0.000 1.238 146 I HN 0.234 nan 8.210 nan 0.000 0.426 147 F N 5.787 125.716 119.950 -0.035 0.000 2.382 147 F HA 0.457 4.953 4.527 -0.052 0.000 0.331 147 F C -0.048 175.699 175.800 -0.089 0.000 1.121 147 F CA -0.494 57.407 58.000 -0.164 0.000 1.183 147 F CB 0.756 39.300 39.000 -0.759 0.000 1.207 147 F HN 0.157 nan 8.300 nan 0.000 0.555 148 L N 2.952 124.323 121.223 0.247 0.000 2.341 148 L HA 0.445 4.754 4.340 -0.051 0.000 0.278 148 L C -0.355 176.660 176.870 0.242 0.000 1.005 148 L CA -0.638 54.326 54.840 0.207 0.000 0.818 148 L CB 1.704 43.900 42.059 0.227 0.000 1.259 148 L HN 0.596 nan 8.230 nan 0.000 0.418 149 K N 1.940 122.463 120.400 0.204 0.000 2.281 149 K HA 0.801 5.090 4.320 -0.051 0.000 0.242 149 K C -1.112 175.549 176.600 0.103 0.000 0.971 149 K CA -0.944 55.476 56.287 0.223 0.000 0.834 149 K CB 1.934 34.592 32.500 0.264 0.000 1.181 149 K HN 0.159 nan 8.250 nan 0.000 0.435 150 V N 1.559 121.513 119.914 0.066 0.000 2.461 150 V HA 0.467 4.556 4.120 -0.051 0.000 0.275 150 V C 0.558 176.664 176.094 0.020 0.000 1.047 150 V CA 0.653 62.964 62.300 0.018 0.000 0.955 150 V CB 0.353 32.176 31.823 0.000 0.000 0.988 150 V HN 1.093 nan 8.190 nan 0.000 0.471 151 G N 3.485 112.291 108.800 0.010 0.000 3.078 151 G HA2 0.259 4.188 3.960 -0.051 0.000 0.131 151 G HA3 0.259 4.188 3.960 -0.051 0.000 0.131 151 G C -0.305 174.597 174.900 0.003 0.000 1.219 151 G CA -0.159 44.948 45.100 0.012 0.000 1.319 151 G HN 0.550 nan 8.290 nan 0.000 0.653 152 S N 0.656 116.361 115.700 0.009 0.000 2.593 152 S HA 0.576 5.015 4.470 -0.051 0.000 0.269 152 S C 0.707 175.309 174.600 0.003 0.000 1.334 152 S CA 0.209 58.413 58.200 0.006 0.000 1.015 152 S CB 1.229 64.436 63.200 0.012 0.000 0.912 152 S HN 1.186 nan 8.310 nan 0.000 0.541 153 A N 1.561 124.381 122.820 0.001 0.000 2.425 153 A HA 0.414 4.704 4.320 -0.051 0.000 0.242 153 A C 0.170 177.766 177.584 0.019 0.000 1.077 153 A CA -0.161 51.876 52.037 0.000 0.000 0.781 153 A CB 0.029 19.030 19.000 0.002 0.000 1.020 153 A HN 0.599 nan 8.150 nan 0.000 0.494 154 K N 2.685 123.102 120.400 0.029 0.000 2.334 154 K HA 0.462 4.751 4.320 -0.051 0.000 0.265 154 K C -2.314 174.332 176.600 0.076 0.000 1.039 154 K CA -2.071 54.250 56.287 0.057 0.000 0.920 154 K CB 1.158 33.704 32.500 0.078 0.000 1.160 154 K HN 0.284 nan 8.250 nan 0.000 0.451 155 P HA -0.146 nan 4.420 nan 0.000 0.215 155 P C 0.908 178.277 177.300 0.115 0.000 1.157 155 P CA 1.321 64.466 63.100 0.074 0.000 0.874 155 P CB 0.234 31.965 31.700 0.051 0.000 0.790 156 G N -0.869 108.006 108.800 0.125 0.000 2.559 156 G HA2 -0.183 3.746 3.960 -0.051 0.000 0.216 156 G HA3 -0.183 3.746 3.960 -0.051 0.000 0.216 156 G C 1.273 176.387 174.900 0.356 0.000 1.126 156 G CA 0.199 45.404 45.100 0.175 0.000 0.778 156 G HN 0.247 nan 8.290 nan 0.000 0.543 157 L N -0.491 120.910 121.223 0.298 0.000 2.477 157 L HA 0.334 4.643 4.340 -0.051 0.000 0.220 157 L C 2.442 179.479 176.870 0.278 0.000 1.106 157 L CA 0.894 55.944 54.840 0.350 0.000 0.851 157 L CB 0.079 42.290 42.059 0.252 0.000 0.994 157 L HN 0.139 nan 8.230 nan 0.000 0.462 158 Q N 0.334 120.260 119.800 0.210 0.000 2.135 158 Q HA -0.246 4.063 4.340 -0.051 0.000 0.204 158 Q C 2.144 178.253 176.000 0.182 0.000 0.981 158 Q CA 1.904 57.797 55.803 0.150 0.000 0.856 158 Q CB -0.085 28.716 28.738 0.104 0.000 0.902 158 Q HN 0.446 nan 8.270 nan 0.000 0.425 159 K N -1.192 119.378 120.400 0.283 0.000 2.103 159 K HA -0.122 4.167 4.320 -0.051 0.000 0.207 159 K C 1.882 178.673 176.600 0.318 0.000 1.048 159 K CA 1.344 57.824 56.287 0.323 0.000 0.930 159 K CB -0.054 32.709 32.500 0.438 0.000 0.716 159 K HN 0.071 nan 8.250 nan 0.000 0.444 160 V N 0.332 120.390 119.914 0.241 0.000 2.307 160 V HA -0.218 3.871 4.120 -0.051 0.000 0.245 160 V C 2.159 178.174 176.094 -0.132 0.000 1.045 160 V CA 1.416 63.695 62.300 -0.036 0.000 1.024 160 V CB -0.247 31.597 31.823 0.034 0.000 0.651 160 V HN 0.084 nan 8.190 nan 0.000 0.449 161 V N 0.400 120.308 119.914 -0.009 0.000 2.282 161 V HA -0.321 3.768 4.120 -0.051 0.000 0.249 161 V C 2.265 178.309 176.094 -0.084 0.000 1.057 161 V CA 2.397 64.673 62.300 -0.041 0.000 1.032 161 V CB -0.732 31.099 31.823 0.014 0.000 0.645 161 V HN 0.571 nan 8.190 nan 0.000 0.447 162 D N -0.762 119.624 120.400 -0.024 0.000 2.263 162 D HA -0.102 4.507 4.640 -0.051 0.000 0.208 162 D C 1.859 178.128 176.300 -0.053 0.000 0.971 162 D CA 1.022 55.010 54.000 -0.021 0.000 0.867 162 D CB -0.015 40.802 40.800 0.029 0.000 0.929 162 D HN 0.371 nan 8.370 nan 0.000 0.492 163 V N 0.556 120.414 119.914 -0.095 0.000 3.608 163 V HA 0.014 4.104 4.120 -0.051 0.000 0.269 163 V C 2.009 177.959 176.094 -0.239 0.000 1.245 163 V CA 0.280 62.500 62.300 -0.133 0.000 1.138 163 V CB -0.162 31.590 31.823 -0.118 0.000 0.841 163 V HN 0.141 nan 8.190 nan 0.000 0.451 164 L N -0.477 120.561 121.223 -0.308 0.000 2.131 164 L HA -0.149 4.160 4.340 -0.051 0.000 0.210 164 L C 2.224 178.958 176.870 -0.227 0.000 1.092 164 L CA 1.576 56.194 54.840 -0.370 0.000 0.759 164 L CB -0.668 41.120 42.059 -0.450 0.000 0.903 164 L HN 0.314 nan 8.230 nan 0.000 0.435 165 D N -0.271 120.036 120.400 -0.155 0.000 2.218 165 D HA -0.139 4.470 4.640 -0.051 0.000 0.204 165 D C 2.253 178.496 176.300 -0.094 0.000 0.976 165 D CA 1.591 55.529 54.000 -0.104 0.000 0.853 165 D CB 0.128 40.884 40.800 -0.073 0.000 0.939 165 D HN 0.339 nan 8.370 nan 0.000 0.481 166 S N -0.044 115.592 115.700 -0.106 0.000 2.593 166 S HA 0.018 4.457 4.470 -0.051 0.000 0.217 166 S C 1.238 175.780 174.600 -0.098 0.000 0.966 166 S CA -0.353 57.796 58.200 -0.085 0.000 0.914 166 S CB -0.428 62.731 63.200 -0.068 0.000 0.776 166 S HN 0.377 nan 8.310 nan 0.000 0.523 167 I N -2.657 117.833 120.570 -0.132 0.000 3.241 167 I HA 0.509 4.648 4.170 -0.051 0.000 0.333 167 I C 0.951 177.006 176.117 -0.105 0.000 1.534 167 I CA -0.755 60.473 61.300 -0.120 0.000 0.979 167 I CB 0.383 38.288 38.000 -0.158 0.000 1.497 167 I HN -0.055 nan 8.210 nan 0.000 0.530 168 K N 1.724 122.072 120.400 -0.087 0.000 2.103 168 K HA -0.075 4.214 4.320 -0.051 0.000 0.207 168 K C 0.753 177.327 176.600 -0.043 0.000 1.048 168 K CA 1.992 58.237 56.287 -0.069 0.000 0.930 168 K CB 0.083 32.552 32.500 -0.053 0.000 0.716 168 K HN 0.724 nan 8.250 nan 0.000 0.444 169 T N -2.016 112.516 114.554 -0.036 0.000 2.930 169 T HA 0.239 4.558 4.350 -0.051 0.000 0.290 169 T C -0.722 173.964 174.700 -0.023 0.000 1.052 169 T CA -1.132 60.956 62.100 -0.020 0.000 1.017 169 T CB 1.830 70.690 68.868 -0.013 0.000 1.137 169 T HN 0.064 nan 8.240 nan 0.000 0.511 170 K N 0.157 120.546 120.400 -0.020 0.000 2.511 170 K HA 0.278 4.567 4.320 -0.051 0.000 0.280 170 K C 1.408 177.986 176.600 -0.037 0.000 1.008 170 K CA 1.418 57.682 56.287 -0.038 0.000 1.050 170 K CB -0.672 31.798 32.500 -0.050 0.000 0.889 170 K HN 1.156 nan 8.250 nan 0.000 0.484 171 G N 3.253 112.030 108.800 -0.039 0.000 2.234 171 G HA2 -0.263 3.666 3.960 -0.051 0.000 0.235 171 G HA3 -0.263 3.666 3.960 -0.051 0.000 0.235 171 G C -0.212 174.670 174.900 -0.030 0.000 0.997 171 G CA 0.098 45.179 45.100 -0.031 0.000 0.623 171 G HN 0.613 nan 8.290 nan 0.000 0.514 172 K N 1.330 121.710 120.400 -0.034 0.000 2.295 172 K HA 0.521 4.810 4.320 -0.051 0.000 0.270 172 K C 0.418 176.989 176.600 -0.048 0.000 1.011 172 K CA 0.699 56.962 56.287 -0.040 0.000 0.953 172 K CB 1.073 33.546 32.500 -0.046 0.000 0.956 172 K HN 0.586 nan 8.250 nan 0.000 0.477 173 S N 0.017 115.687 115.700 -0.049 0.000 2.588 173 S HA 0.820 5.259 4.470 -0.051 0.000 0.275 173 S C -1.365 173.204 174.600 -0.052 0.000 1.130 173 S CA -1.037 57.130 58.200 -0.056 0.000 0.855 173 S CB 2.171 65.344 63.200 -0.045 0.000 1.116 173 S HN 0.657 nan 8.310 nan 0.000 0.472 174 A N 1.118 123.905 122.820 -0.056 0.000 2.549 174 A HA 0.691 4.980 4.320 -0.051 0.000 0.297 174 A C -1.277 176.316 177.584 0.014 0.000 1.061 174 A CA -0.798 51.224 52.037 -0.027 0.000 0.690 174 A CB 0.993 19.967 19.000 -0.043 0.000 1.287 174 A HN 0.793 nan 8.150 nan 0.000 0.402 175 D N 0.350 120.770 120.400 0.034 0.000 2.443 175 D HA 0.313 4.922 4.640 -0.051 0.000 0.239 175 D C -1.115 175.277 176.300 0.153 0.000 1.136 175 D CA 1.414 55.445 54.000 0.051 0.000 0.879 175 D CB 0.544 41.357 40.800 0.022 0.000 1.195 175 D HN 0.353 nan 8.370 nan 0.000 0.443 176 F N 1.667 121.563 119.950 -0.090 0.000 2.946 176 F HA 0.074 4.577 4.527 -0.040 0.000 0.375 176 F C -0.272 175.480 175.800 -0.081 0.000 1.320 176 F CA -0.510 57.433 58.000 -0.095 0.000 1.181 176 F CB 0.458 39.364 39.000 -0.157 0.000 2.051 176 F HN 0.109 nan 8.300 nan 0.000 0.622 177 T N -1.123 113.287 114.554 -0.239 0.000 2.934 177 T HA 0.402 4.721 4.350 -0.051 0.000 0.283 177 T C 0.360 174.933 174.700 -0.213 0.000 1.005 177 T CA -0.193 61.798 62.100 -0.180 0.000 1.041 177 T CB 1.403 70.218 68.868 -0.090 0.000 1.042 177 T HN 0.490 nan 8.240 nan 0.000 0.505 178 N N -1.284 117.349 118.700 -0.113 0.000 2.747 178 N HA -0.181 4.528 4.740 -0.051 0.000 0.249 178 N C -1.014 174.457 175.510 -0.065 0.000 1.107 178 N CA 0.534 53.540 53.050 -0.073 0.000 0.707 178 N CB -1.886 36.560 38.487 -0.069 0.000 1.054 178 N HN 0.656 nan 8.380 nan 0.000 0.555 179 F N 1.463 121.297 119.950 -0.194 0.000 2.408 179 F HA 0.401 4.902 4.527 -0.043 0.000 0.344 179 F C 0.105 175.989 175.800 0.140 0.000 1.112 179 F CA -1.028 56.923 58.000 -0.081 0.000 1.096 179 F CB 0.894 39.830 39.000 -0.108 0.000 1.129 179 F HN -0.042 nan 8.300 nan 0.000 0.486 180 D N 8.236 128.218 120.400 -0.698 0.000 2.373 180 D HA 0.300 4.909 4.640 -0.051 0.000 0.227 180 D C -1.882 174.132 176.300 -0.477 0.000 1.091 180 D CA -2.513 51.266 54.000 -0.369 0.000 0.840 180 D CB 1.808 42.465 40.800 -0.240 0.000 1.060 180 D HN 0.288 nan 8.370 nan 0.000 0.502 181 P HA -0.010 nan 4.420 nan 0.000 0.237 181 P C 0.976 178.322 177.300 0.076 0.000 1.178 181 P CA 0.253 63.392 63.100 0.066 0.000 0.766 181 P CB 0.431 32.132 31.700 0.003 0.000 0.876 182 R N -0.097 120.448 120.500 0.074 0.000 2.148 182 R HA -0.002 4.307 4.340 -0.051 0.000 0.227 182 R C 2.413 178.727 176.300 0.023 0.000 1.103 182 R CA 1.286 57.439 56.100 0.087 0.000 0.983 182 R CB -0.945 29.388 30.300 0.054 0.000 0.874 182 R HN 0.228 nan 8.270 nan 0.000 0.451 183 G N 0.345 109.126 108.800 -0.032 0.000 2.776 183 G HA2 -0.088 3.841 3.960 -0.051 0.000 0.209 183 G HA3 -0.088 3.841 3.960 -0.051 0.000 0.209 183 G C 1.100 176.039 174.900 0.065 0.000 1.145 183 G CA 0.142 45.241 45.100 -0.002 0.000 0.791 183 G HN 0.177 nan 8.290 nan 0.000 0.530 184 L N -0.108 121.158 121.223 0.072 0.000 2.640 184 L HA 0.396 4.705 4.340 -0.051 0.000 0.230 184 L C 0.454 177.354 176.870 0.050 0.000 1.123 184 L CA -0.216 54.673 54.840 0.083 0.000 0.900 184 L CB 0.105 42.186 42.059 0.038 0.000 1.146 184 L HN 0.032 nan 8.230 nan 0.000 0.484 185 L N 1.586 122.832 121.223 0.038 0.000 2.350 185 L HA 0.384 4.693 4.340 -0.051 0.000 0.275 185 L C -1.821 175.055 176.870 0.011 0.000 1.099 185 L CA -1.884 52.966 54.840 0.016 0.000 0.808 185 L CB 0.503 42.560 42.059 -0.003 0.000 1.149 185 L HN -0.140 nan 8.230 nan 0.000 0.442 186 P HA 0.034 nan 4.420 nan 0.000 0.277 186 P C 0.214 177.504 177.300 -0.017 0.000 1.276 186 P CA -0.413 62.686 63.100 -0.002 0.000 0.788 186 P CB 0.896 32.591 31.700 -0.008 0.000 1.114 187 E N -0.201 119.987 120.200 -0.021 0.000 2.072 187 E HA -0.087 4.232 4.350 -0.051 0.000 0.191 187 E C 0.505 177.080 176.600 -0.042 0.000 0.985 187 E CA 0.677 57.060 56.400 -0.029 0.000 0.801 187 E CB -0.017 29.667 29.700 -0.027 0.000 0.750 187 E HN 0.370 nan 8.360 nan 0.000 0.452 188 S N -0.464 115.202 115.700 -0.057 0.000 2.578 188 S HA 0.287 4.726 4.470 -0.051 0.000 0.283 188 S C 0.417 174.976 174.600 -0.068 0.000 1.195 188 S CA -0.686 57.468 58.200 -0.076 0.000 1.050 188 S CB 1.060 64.189 63.200 -0.120 0.000 1.012 188 S HN 0.304 nan 8.310 nan 0.000 0.511 189 L N 2.650 123.843 121.223 -0.051 0.000 2.818 189 L HA 0.329 4.638 4.340 -0.051 0.000 0.243 189 L C -0.198 176.713 176.870 0.067 0.000 1.185 189 L CA -0.325 54.511 54.840 -0.007 0.000 0.988 189 L CB -0.030 42.023 42.059 -0.011 0.000 1.292 189 L HN 0.526 nan 8.230 nan 0.000 0.519 190 D N 1.342 121.703 120.400 -0.066 0.000 2.443 190 D HA 0.208 4.817 4.640 -0.051 0.000 0.239 190 D C -0.419 175.832 176.300 -0.082 0.000 1.136 190 D CA 0.788 54.697 54.000 -0.152 0.000 0.879 190 D CB 0.673 41.154 40.800 -0.531 0.000 1.195 190 D HN 0.138 nan 8.370 nan 0.000 0.443 191 Y N -1.259 119.008 120.300 -0.055 0.000 2.705 191 Y HA 0.625 5.144 4.550 -0.051 0.000 0.332 191 Y C -1.380 174.515 175.900 -0.008 0.000 1.221 191 Y CA -1.463 56.596 58.100 -0.068 0.000 1.059 191 Y CB 1.024 39.490 38.460 0.009 0.000 1.298 191 Y HN 0.229 nan 8.280 nan 0.000 0.459 192 W N 0.576 122.143 121.300 0.444 0.000 2.627 192 W HA 0.636 5.265 4.660 -0.052 0.000 0.339 192 W C -0.818 175.956 176.519 0.425 0.000 1.058 192 W CA -0.786 56.752 57.345 0.321 0.000 1.223 192 W CB 2.284 31.891 29.460 0.244 0.000 1.389 192 W HN 0.690 nan 8.180 nan 0.000 0.541 193 T N 2.364 117.285 114.554 0.612 0.000 2.933 193 T HA 0.627 4.947 4.350 -0.051 0.000 0.305 193 T C -1.680 173.288 174.700 0.445 0.000 1.092 193 T CA -0.223 62.153 62.100 0.460 0.000 1.008 193 T CB 1.279 70.369 68.868 0.370 0.000 1.102 193 T HN 0.335 nan 8.240 nan 0.000 0.469 194 Y N 2.044 122.476 120.300 0.221 0.000 2.656 194 Y HA 0.787 5.305 4.550 -0.052 0.000 0.334 194 Y C -3.305 172.723 175.900 0.213 0.000 1.179 194 Y CA -2.638 55.570 58.100 0.180 0.000 1.050 194 Y CB 0.589 39.136 38.460 0.146 0.000 1.308 194 Y HN 0.379 nan 8.280 nan 0.000 0.456 195 P HA 0.558 nan 4.420 nan 0.000 0.293 195 P C -0.444 176.900 177.300 0.073 0.000 1.300 195 P CA 0.301 63.415 63.100 0.022 0.000 0.792 195 P CB 1.797 33.553 31.700 0.093 0.000 0.925 196 G N 1.489 110.331 108.800 0.070 0.000 2.871 196 G HA2 0.650 4.579 3.960 -0.051 0.000 0.282 196 G HA3 0.650 4.579 3.960 -0.051 0.000 0.282 196 G C -1.024 174.024 174.900 0.248 0.000 1.212 196 G CA -0.389 44.869 45.100 0.263 0.000 0.812 196 G HN 0.617 nan 8.290 nan 0.000 0.547 197 S N -1.519 114.403 115.700 0.370 0.000 2.732 197 S HA 0.743 5.182 4.470 -0.051 0.000 0.293 197 S C -0.430 174.365 174.600 0.325 0.000 1.159 197 S CA -0.778 57.568 58.200 0.243 0.000 0.847 197 S CB 1.000 64.303 63.200 0.172 0.000 1.169 197 S HN 0.623 nan 8.310 nan 0.000 0.501 198 L N 1.368 122.686 121.223 0.159 0.000 2.467 198 L HA 0.274 4.583 4.340 -0.051 0.000 0.270 198 L C 1.754 178.742 176.870 0.196 0.000 1.205 198 L CA 0.132 55.070 54.840 0.163 0.000 0.828 198 L CB 0.763 42.837 42.059 0.026 0.000 1.101 198 L HN 1.107 nan 8.230 nan 0.000 0.479 199 T N -3.599 111.113 114.554 0.263 0.000 3.086 199 T HA 0.082 4.401 4.350 -0.051 0.000 0.250 199 T C 0.520 175.327 174.700 0.178 0.000 1.074 199 T CA 0.110 62.357 62.100 0.244 0.000 0.988 199 T CB -0.191 68.831 68.868 0.256 0.000 0.988 199 T HN 0.721 nan 8.240 nan 0.000 0.530 200 T N -0.693 113.820 114.554 -0.068 0.000 2.924 200 T HA 0.659 4.978 4.350 -0.051 0.000 0.291 200 T C -3.324 170.797 174.700 -0.964 0.000 1.045 200 T CA -2.482 59.248 62.100 -0.617 0.000 1.015 200 T CB 1.602 70.201 68.868 -0.448 0.000 1.103 200 T HN -0.222 nan 8.240 nan 0.000 0.496 201 P HA 0.126 nan 4.420 nan 0.000 0.266 201 P C -1.667 174.972 177.300 -1.102 0.000 1.193 201 P CA -1.025 60.991 63.100 -1.807 0.000 0.770 201 P CB 0.025 29.968 31.700 -2.930 0.000 0.836 202 P HA 0.068 nan 4.420 nan 0.000 0.253 202 P C 0.159 177.200 177.300 -0.431 0.000 1.281 202 P CA 0.215 62.893 63.100 -0.702 0.000 0.792 202 P CB -0.210 31.324 31.700 -0.278 0.000 1.193 203 L N -2.848 118.138 121.223 -0.394 0.000 3.976 203 L HA -0.222 4.087 4.340 -0.051 0.000 0.418 203 L C 0.459 177.290 176.870 -0.065 0.000 1.177 203 L CA 0.176 54.913 54.840 -0.172 0.000 0.968 203 L CB -2.347 39.633 42.059 -0.132 0.000 1.933 203 L HN 0.100 nan 8.230 nan 0.000 0.976 204 L N 0.620 121.797 121.223 -0.076 0.000 2.485 204 L HA 0.025 4.335 4.340 -0.051 0.000 0.275 204 L C 1.231 178.094 176.870 -0.012 0.000 1.207 204 L CA 0.357 55.170 54.840 -0.045 0.000 0.855 204 L CB 0.162 42.171 42.059 -0.083 0.000 1.114 204 L HN 0.152 nan 8.230 nan 0.000 0.485 205 E N 2.280 122.481 120.200 0.001 0.000 2.122 205 E HA 0.077 4.397 4.350 -0.051 0.000 0.288 205 E C 0.204 176.804 176.600 -0.001 0.000 1.260 205 E CA -0.243 56.173 56.400 0.026 0.000 1.344 205 E CB 0.072 29.798 29.700 0.042 0.000 1.337 205 E HN 0.723 nan 8.360 nan 0.000 0.484 206 C N -1.296 117.990 119.300 -0.024 0.000 3.386 206 C HA 0.415 4.844 4.460 -0.051 0.000 0.279 206 C C 0.402 175.358 174.990 -0.056 0.000 1.508 206 C CA -0.646 58.341 59.018 -0.052 0.000 1.801 206 C CB -0.979 26.700 27.740 -0.101 0.000 2.798 206 C HN 0.134 nan 8.230 nan 0.000 0.605 207 V N 1.741 121.608 119.914 -0.079 0.000 2.513 207 V HA 0.504 4.594 4.120 -0.051 0.000 0.299 207 V C 0.062 176.020 176.094 -0.227 0.000 1.035 207 V CA 0.247 62.416 62.300 -0.217 0.000 0.889 207 V CB 1.836 33.395 31.823 -0.441 0.000 0.988 207 V HN 0.418 nan 8.190 nan 0.000 0.440 208 T N 4.054 118.438 114.554 -0.284 0.000 2.781 208 T HA 0.313 4.632 4.350 -0.051 0.000 0.305 208 T C -0.569 173.910 174.700 -0.368 0.000 1.001 208 T CA -0.064 61.887 62.100 -0.249 0.000 0.950 208 T CB 0.067 68.806 68.868 -0.216 0.000 0.955 208 T HN 0.569 nan 8.240 nan 0.000 0.471 209 W N 3.503 124.584 121.300 -0.364 0.000 2.272 209 W HA 0.540 5.167 4.660 -0.055 0.000 0.318 209 W C 0.013 176.410 176.519 -0.204 0.000 1.255 209 W CA -0.746 56.402 57.345 -0.327 0.000 1.200 209 W CB 0.545 29.669 29.460 -0.560 0.000 1.170 209 W HN 0.463 nan 8.180 nan 0.000 0.549 210 I N 4.671 125.289 120.570 0.081 0.000 2.420 210 I HA 0.199 4.338 4.170 -0.051 0.000 0.282 210 I C -0.766 175.428 176.117 0.129 0.000 1.019 210 I CA -0.822 60.483 61.300 0.008 0.000 1.130 210 I CB 0.859 38.686 38.000 -0.288 0.000 1.262 210 I HN -0.078 nan 8.210 nan 0.000 0.454 211 V N 7.042 127.108 119.914 0.253 0.000 2.370 211 V HA 0.382 4.471 4.120 -0.051 0.000 0.283 211 V C 0.310 176.572 176.094 0.280 0.000 1.023 211 V CA -0.629 61.790 62.300 0.198 0.000 0.857 211 V CB 1.519 33.430 31.823 0.146 0.000 0.985 211 V HN 0.478 nan 8.190 nan 0.000 0.443 212 L N 4.407 125.696 121.223 0.111 0.000 2.380 212 L HA 0.342 4.651 4.340 -0.051 0.000 0.273 212 L C 1.639 178.572 176.870 0.106 0.000 1.138 212 L CA -0.176 54.705 54.840 0.068 0.000 0.832 212 L CB 0.528 42.590 42.059 0.003 0.000 1.124 212 L HN 0.695 nan 8.230 nan 0.000 0.454 213 K N 2.256 122.569 120.400 -0.146 0.000 2.057 213 K HA -0.089 4.201 4.320 -0.051 0.000 0.206 213 K C 0.646 177.248 176.600 0.003 0.000 1.050 213 K CA 1.046 57.174 56.287 -0.265 0.000 0.935 213 K CB 0.259 32.257 32.500 -0.837 0.000 0.715 213 K HN 0.637 nan 8.250 nan 0.000 0.439 214 E N 1.960 122.128 120.200 -0.053 0.000 2.194 214 E HA 0.166 4.485 4.350 -0.051 0.000 0.284 214 E C -2.415 174.209 176.600 0.039 0.000 1.035 214 E CA -2.730 53.663 56.400 -0.011 0.000 0.836 214 E CB 1.138 30.803 29.700 -0.059 0.000 1.070 214 E HN 0.112 nan 8.360 nan 0.000 0.401 215 P HA 0.170 nan 4.420 nan 0.000 0.276 215 P C -0.432 176.897 177.300 0.049 0.000 1.252 215 P CA -0.216 62.903 63.100 0.032 0.000 0.802 215 P CB 0.538 32.213 31.700 -0.043 0.000 1.035 216 I N -2.881 117.729 120.570 0.066 0.000 2.707 216 I HA 0.598 4.737 4.170 -0.051 0.000 0.309 216 I C -0.234 175.931 176.117 0.080 0.000 1.001 216 I CA -0.715 60.627 61.300 0.070 0.000 1.129 216 I CB 1.827 39.877 38.000 0.083 0.000 1.308 216 I HN 0.026 nan 8.210 nan 0.000 0.466 217 S N 2.853 118.592 115.700 0.065 0.000 2.541 217 S HA 0.688 5.127 4.470 -0.051 0.000 0.283 217 S C -0.286 174.336 174.600 0.038 0.000 1.196 217 S CA -0.646 57.588 58.200 0.056 0.000 1.062 217 S CB 1.673 64.898 63.200 0.042 0.000 1.009 217 S HN 0.624 nan 8.310 nan 0.000 0.502 218 V N 0.959 120.880 119.914 0.012 0.000 3.001 218 V HA 0.896 4.985 4.120 -0.051 0.000 0.314 218 V C -0.000 176.063 176.094 -0.051 0.000 1.099 218 V CA -1.057 61.221 62.300 -0.036 0.000 0.989 218 V CB 1.609 33.366 31.823 -0.110 0.000 1.040 218 V HN 0.849 nan 8.190 nan 0.000 0.434 219 S N 1.152 116.811 115.700 -0.068 0.000 2.652 219 S HA 0.342 4.781 4.470 -0.051 0.000 0.270 219 S C 1.342 175.885 174.600 -0.096 0.000 1.243 219 S CA 0.361 58.525 58.200 -0.060 0.000 0.999 219 S CB 1.284 64.457 63.200 -0.045 0.000 0.973 219 S HN 1.371 nan 8.310 nan 0.000 0.544 220 S N 0.818 116.477 115.700 -0.069 0.000 2.374 220 S HA -0.196 4.243 4.470 -0.051 0.000 0.227 220 S C 1.538 176.081 174.600 -0.095 0.000 1.037 220 S CA 2.063 60.220 58.200 -0.072 0.000 1.024 220 S CB -0.845 62.330 63.200 -0.041 0.000 0.861 220 S HN 0.816 nan 8.310 nan 0.000 0.456 221 E N 0.932 121.082 120.200 -0.082 0.000 2.150 221 E HA -0.057 4.263 4.350 -0.051 0.000 0.193 221 E C 2.345 178.870 176.600 -0.125 0.000 0.985 221 E CA 0.926 57.277 56.400 -0.082 0.000 0.814 221 E CB -0.226 29.441 29.700 -0.056 0.000 0.752 221 E HN 0.619 nan 8.360 nan 0.000 0.466 222 Q N 0.047 119.752 119.800 -0.159 0.000 2.020 222 Q HA -0.112 4.197 4.340 -0.051 0.000 0.202 222 Q C 2.217 177.948 176.000 -0.448 0.000 0.982 222 Q CA 1.630 57.290 55.803 -0.239 0.000 0.838 222 Q CB -0.059 28.548 28.738 -0.218 0.000 0.899 222 Q HN 0.210 nan 8.270 nan 0.000 0.423 223 V N 1.147 120.761 119.914 -0.500 0.000 2.515 223 V HA -0.222 3.867 4.120 -0.051 0.000 0.250 223 V C 2.203 178.076 176.094 -0.368 0.000 1.058 223 V CA 1.179 63.070 62.300 -0.681 0.000 1.064 223 V CB -0.529 31.045 31.823 -0.414 0.000 0.675 223 V HN 0.314 nan 8.190 nan 0.000 0.461 224 L N -0.273 120.828 121.223 -0.204 0.000 2.042 224 L HA -0.220 4.089 4.340 -0.051 0.000 0.210 224 L C 2.610 179.430 176.870 -0.084 0.000 1.076 224 L CA 1.765 56.546 54.840 -0.099 0.000 0.749 224 L CB -0.520 41.500 42.059 -0.065 0.000 0.893 224 L HN 0.279 nan 8.230 nan 0.000 0.432 225 K N -0.951 119.386 120.400 -0.106 0.000 2.209 225 K HA -0.151 4.139 4.320 -0.051 0.000 0.204 225 K C 2.000 178.586 176.600 -0.023 0.000 1.048 225 K CA 1.042 57.293 56.287 -0.059 0.000 0.940 225 K CB -0.120 32.344 32.500 -0.060 0.000 0.729 225 K HN 0.114 nan 8.250 nan 0.000 0.451 226 F N 1.380 121.093 119.950 -0.396 0.000 2.186 226 F HA -0.074 4.430 4.527 -0.039 0.000 0.299 226 F C 1.955 177.529 175.800 -0.377 0.000 1.090 226 F CA 1.047 58.641 58.000 -0.677 0.000 1.307 226 F CB -0.519 37.677 39.000 -1.340 0.000 1.019 226 F HN -0.071 nan 8.300 nan 0.000 0.489 227 R N 0.248 120.770 120.500 0.036 0.000 2.328 227 R HA -0.072 4.237 4.340 -0.051 0.000 0.207 227 R C 1.567 177.941 176.300 0.122 0.000 1.056 227 R CA 0.520 56.747 56.100 0.211 0.000 1.016 227 R CB -0.211 30.188 30.300 0.165 0.000 0.872 227 R HN 0.295 nan 8.270 nan 0.000 0.471 228 K N 0.244 120.672 120.400 0.047 0.000 2.393 228 K HA 0.138 4.427 4.320 -0.051 0.000 0.193 228 K C 0.514 177.113 176.600 -0.002 0.000 1.026 228 K CA 0.085 56.379 56.287 0.012 0.000 1.064 228 K CB 0.345 32.834 32.500 -0.018 0.000 0.833 228 K HN 0.083 nan 8.250 nan 0.000 0.521 229 L N 1.256 122.487 121.223 0.013 0.000 2.472 229 L HA 0.070 4.379 4.340 -0.051 0.000 0.260 229 L C 0.040 176.888 176.870 -0.037 0.000 1.209 229 L CA -0.062 54.776 54.840 -0.004 0.000 0.817 229 L CB 0.411 42.507 42.059 0.062 0.000 1.106 229 L HN 0.123 nan 8.230 nan 0.000 0.479 230 N N -0.546 118.125 118.700 -0.048 0.000 2.272 230 N HA 0.280 4.989 4.740 -0.051 0.000 0.305 230 N C -0.081 175.400 175.510 -0.049 0.000 1.103 230 N CA -0.726 52.289 53.050 -0.058 0.000 0.791 230 N CB 1.769 40.254 38.487 -0.004 0.000 1.356 230 N HN 0.335 nan 8.380 nan 0.000 0.486 231 F N 0.605 120.573 119.950 0.029 0.000 2.163 231 F HA -0.051 4.423 4.527 -0.088 0.000 0.297 231 F C 1.690 177.458 175.800 -0.053 0.000 1.094 231 F CA 0.409 58.398 58.000 -0.019 0.000 1.290 231 F CB -0.325 38.678 39.000 0.004 0.000 1.017 231 F HN 0.507 nan 8.300 nan 0.000 0.483 232 N N 0.879 119.678 118.700 0.165 0.000 2.399 232 N HA 0.134 4.843 4.740 -0.051 0.000 0.250 232 N C 0.449 175.979 175.510 0.032 0.000 1.272 232 N CA 0.342 53.438 53.050 0.077 0.000 0.928 232 N CB 0.678 39.209 38.487 0.074 0.000 1.158 232 N HN 0.122 nan 8.380 nan 0.000 0.463 233 G N -0.547 108.262 108.800 0.015 0.000 2.537 233 G HA2 0.106 4.035 3.960 -0.051 0.000 0.273 233 G HA3 0.106 4.035 3.960 -0.051 0.000 0.273 233 G C -0.352 174.550 174.900 0.004 0.000 1.189 233 G CA -0.553 44.547 45.100 0.001 0.000 0.881 233 G HN 0.759 nan 8.290 nan 0.000 0.535 234 E N -0.541 119.658 120.200 -0.003 0.000 2.452 234 E HA 0.306 4.626 4.350 -0.051 0.000 0.261 234 E C 1.391 177.991 176.600 0.001 0.000 0.987 234 E CA 1.003 57.401 56.400 -0.003 0.000 0.926 234 E CB 0.088 29.783 29.700 -0.008 0.000 0.934 234 E HN 1.027 nan 8.360 nan 0.000 0.452 235 G N 3.301 112.102 108.800 0.003 0.000 2.155 235 G HA2 -0.307 3.622 3.960 -0.051 0.000 0.257 235 G HA3 -0.307 3.622 3.960 -0.051 0.000 0.257 235 G C -0.162 174.743 174.900 0.008 0.000 0.983 235 G CA 0.675 45.778 45.100 0.004 0.000 0.676 235 G HN 0.584 nan 8.290 nan 0.000 0.528 236 E N 0.452 120.659 120.200 0.012 0.000 2.232 236 E HA 0.540 4.859 4.350 -0.051 0.000 0.264 236 E C -2.419 174.195 176.600 0.023 0.000 0.973 236 E CA -2.245 54.165 56.400 0.017 0.000 0.849 236 E CB 1.228 30.941 29.700 0.021 0.000 1.198 236 E HN 0.124 nan 8.360 nan 0.000 0.407 237 P HA -0.032 nan 4.420 nan 0.000 0.268 237 P C -0.797 176.531 177.300 0.046 0.000 1.204 237 P CA 0.091 63.210 63.100 0.032 0.000 0.768 237 P CB 0.423 32.142 31.700 0.031 0.000 0.842 238 E N 2.294 122.521 120.200 0.045 0.000 2.299 238 E HA 0.039 4.358 4.350 -0.051 0.000 0.272 238 E C -0.623 176.022 176.600 0.076 0.000 1.043 238 E CA -0.091 56.340 56.400 0.052 0.000 0.895 238 E CB 0.232 29.954 29.700 0.038 0.000 1.011 238 E HN 0.375 nan 8.360 nan 0.000 0.432 239 E N 4.853 125.116 120.200 0.104 0.000 2.220 239 E HA 0.263 4.582 4.350 -0.051 0.000 0.256 239 E C -0.615 176.060 176.600 0.124 0.000 0.881 239 E CA -0.494 56.005 56.400 0.164 0.000 0.766 239 E CB 1.419 31.278 29.700 0.266 0.000 1.187 239 E HN 0.423 nan 8.360 nan 0.000 0.419 240 L N 2.798 124.067 121.223 0.076 0.000 2.456 240 L HA 0.189 4.498 4.340 -0.051 0.000 0.272 240 L C 0.545 177.253 176.870 -0.271 0.000 1.189 240 L CA -0.032 54.793 54.840 -0.026 0.000 0.846 240 L CB 0.395 42.478 42.059 0.040 0.000 1.111 240 L HN 0.568 nan 8.230 nan 0.000 0.475 241 M N 5.661 124.979 119.600 -0.470 0.000 2.383 241 M HA 0.323 4.772 4.480 -0.051 0.000 0.337 241 M C -0.842 175.257 176.300 -0.335 0.000 1.422 241 M CA -0.272 54.401 55.300 -1.046 0.000 1.333 241 M CB -0.118 32.148 32.600 -0.558 0.000 1.488 241 M HN 0.458 nan 8.290 nan 0.000 0.454 242 V N 1.022 120.754 119.914 -0.304 0.000 3.087 242 V HA 0.539 4.628 4.120 -0.051 0.000 0.306 242 V C -0.490 175.591 176.094 -0.022 0.000 1.187 242 V CA -0.988 61.291 62.300 -0.035 0.000 0.999 242 V CB 1.967 33.893 31.823 0.171 0.000 1.049 242 V HN 0.741 nan 8.190 nan 0.000 0.431 243 D N 2.176 122.582 120.400 0.009 0.000 2.723 243 D HA -0.151 4.458 4.640 -0.051 0.000 0.236 243 D C 0.261 176.331 176.300 -0.383 0.000 1.138 243 D CA 1.418 55.434 54.000 0.027 0.000 0.676 243 D CB -0.909 39.909 40.800 0.030 0.000 1.069 243 D HN 1.080 nan 8.370 nan 0.000 0.430 244 N N 0.507 118.912 118.700 -0.493 0.000 3.052 244 N HA 0.076 4.786 4.740 -0.051 0.000 0.302 244 N C -0.171 175.003 175.510 -0.561 0.000 1.332 244 N CA -0.538 51.803 53.050 -1.181 0.000 1.129 244 N CB -0.521 37.489 38.487 -0.794 0.000 1.436 244 N HN 0.458 nan 8.380 nan 0.000 0.536 245 W N -0.501 120.648 121.300 -0.252 0.000 2.883 245 W HA 0.512 5.141 4.660 -0.052 0.000 0.335 245 W C -0.688 175.947 176.519 0.194 0.000 1.083 245 W CA -1.041 56.352 57.345 0.079 0.000 1.233 245 W CB 0.814 30.315 29.460 0.069 0.000 1.412 245 W HN -0.108 nan 8.180 nan 0.000 0.490 246 R N 4.084 124.837 120.500 0.422 0.000 2.349 246 R HA 0.408 4.718 4.340 -0.051 0.000 0.299 246 R C -2.140 174.330 176.300 0.284 0.000 1.027 246 R CA -1.425 54.798 56.100 0.204 0.000 0.958 246 R CB 1.232 31.650 30.300 0.197 0.000 1.047 246 R HN 0.133 nan 8.270 nan 0.000 0.468 247 P HA 0.056 nan 4.420 nan 0.000 0.272 247 P C -1.041 176.305 177.300 0.077 0.000 1.240 247 P CA -0.308 62.936 63.100 0.240 0.000 0.791 247 P CB 0.587 32.369 31.700 0.137 0.000 0.978 248 A N 2.163 125.010 122.820 0.045 0.000 2.540 248 A HA 0.123 4.412 4.320 -0.051 0.000 0.239 248 A C 0.374 177.936 177.584 -0.037 0.000 1.061 248 A CA 0.216 52.231 52.037 -0.036 0.000 0.758 248 A CB -0.486 18.486 19.000 -0.048 0.000 0.991 248 A HN 0.418 nan 8.150 nan 0.000 0.502 249 Q N 1.160 120.930 119.800 -0.050 0.000 2.248 249 Q HA 0.464 4.773 4.340 -0.051 0.000 0.263 249 Q C -2.511 173.465 176.000 -0.039 0.000 1.007 249 Q CA -2.121 53.662 55.803 -0.033 0.000 0.877 249 Q CB 0.315 29.048 28.738 -0.007 0.000 1.315 249 Q HN 0.475 nan 8.270 nan 0.000 0.454 250 P HA -0.014 nan 4.420 nan 0.000 0.264 250 P C 0.531 177.817 177.300 -0.023 0.000 1.193 250 P CA -0.082 63.001 63.100 -0.028 0.000 0.763 250 P CB 0.492 32.182 31.700 -0.017 0.000 0.810 251 L N 3.805 125.004 121.223 -0.040 0.000 2.141 251 L HA -0.107 4.203 4.340 -0.051 0.000 0.209 251 L C 1.107 177.978 176.870 0.001 0.000 1.094 251 L CA 1.648 56.465 54.840 -0.039 0.000 0.763 251 L CB -0.756 41.260 42.059 -0.072 0.000 0.908 251 L HN 0.444 nan 8.230 nan 0.000 0.437 252 K N -1.198 119.202 120.400 0.000 0.000 1.882 252 K HA -0.384 3.905 4.320 -0.051 0.000 0.199 252 K C 0.494 177.106 176.600 0.020 0.000 1.562 252 K CA 1.650 57.945 56.287 0.013 0.000 0.515 252 K CB -1.228 31.287 32.500 0.024 0.000 0.682 252 K HN 0.294 nan 8.250 nan 0.000 0.843 253 N N 1.606 120.325 118.700 0.031 0.000 2.878 253 N HA 0.044 4.754 4.740 -0.051 0.000 0.282 253 N C -0.899 174.639 175.510 0.046 0.000 1.284 253 N CA 0.036 53.105 53.050 0.033 0.000 1.053 253 N CB 0.127 38.634 38.487 0.032 0.000 1.382 253 N HN 0.127 nan 8.380 nan 0.000 0.529 254 R N 0.189 120.717 120.500 0.047 0.000 2.807 254 R HA 0.283 4.592 4.340 -0.051 0.000 0.276 254 R C -0.830 175.505 176.300 0.058 0.000 0.979 254 R CA -0.810 55.335 56.100 0.076 0.000 0.928 254 R CB 1.901 32.278 30.300 0.127 0.000 1.191 254 R HN 0.232 nan 8.270 nan 0.000 0.471 255 Q N 2.817 122.665 119.800 0.081 0.000 2.312 255 Q HA 0.430 4.739 4.340 -0.051 0.000 0.263 255 Q C -1.131 174.929 176.000 0.100 0.000 0.995 255 Q CA -0.590 55.252 55.803 0.065 0.000 0.853 255 Q CB 1.416 30.188 28.738 0.056 0.000 1.300 255 Q HN 0.555 nan 8.270 nan 0.000 0.448 256 I N 3.621 124.231 120.570 0.067 0.000 2.342 256 I HA 0.295 4.435 4.170 -0.051 0.000 0.291 256 I C -0.116 176.089 176.117 0.146 0.000 1.010 256 I CA -0.493 60.877 61.300 0.118 0.000 1.308 256 I CB 1.192 39.190 38.000 -0.003 0.000 1.400 256 I HN 0.548 nan 8.210 nan 0.000 0.488 257 K N 5.010 125.528 120.400 0.196 0.000 2.123 257 K HA 0.785 5.074 4.320 -0.051 0.000 0.259 257 K C -0.665 176.031 176.600 0.161 0.000 0.960 257 K CA -0.716 55.649 56.287 0.130 0.000 0.872 257 K CB 2.099 34.652 32.500 0.088 0.000 1.079 257 K HN 0.657 nan 8.250 nan 0.000 0.440 258 A N 0.637 123.461 122.820 0.006 0.000 2.340 258 A HA 0.299 4.589 4.320 -0.051 0.000 0.331 258 A C 0.602 177.988 177.584 -0.331 0.000 1.140 258 A CA -0.641 51.250 52.037 -0.243 0.000 0.801 258 A CB 1.054 19.712 19.000 -0.571 0.000 1.234 258 A HN 0.765 nan 8.150 nan 0.000 0.469 259 S N 0.379 115.778 115.700 -0.503 0.000 2.593 259 S HA 0.349 4.788 4.470 -0.051 0.000 0.217 259 S C 0.133 174.742 174.600 0.015 0.000 0.966 259 S CA 0.262 58.199 58.200 -0.439 0.000 0.914 259 S CB -0.762 61.834 63.200 -1.008 0.000 0.776 259 S HN 1.155 nan 8.310 nan 0.000 0.523 260 F N 0.405 120.328 119.950 -0.045 0.000 2.650 260 F HA 0.867 5.363 4.527 -0.052 0.000 0.320 260 F C -0.739 174.935 175.800 -0.212 0.000 1.091 260 F CA -1.531 56.404 58.000 -0.108 0.000 0.962 260 F CB 1.073 39.941 39.000 -0.221 0.000 1.363 260 F HN 0.048 nan 8.300 nan 0.000 0.482 261 K N 0.000 120.182 120.400 -0.363 0.000 2.780 261 K HA 0.000 4.289 4.320 -0.051 0.000 0.191 261 K CA 0.000 56.037 56.287 -0.417 0.000 0.838 261 K CB 0.000 32.090 32.500 -0.684 0.000 1.064 261 K HN 0.000 nan 8.250 nan 0.000 0.543