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 1ttm_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 0.000 175.423 175.328 0.158 0.000 0.993 3 H CA 0.000 56.084 56.048 0.059 0.000 1.023 3 H CB 0.000 29.772 29.762 0.017 0.000 1.292 4 H N 2.940 122.125 119.070 0.192 0.000 3.034 4 H HA -0.045 4.511 4.556 -0.001 0.000 0.324 4 H C -0.192 175.151 175.328 0.024 0.000 1.015 4 H CA 0.294 56.358 56.048 0.027 0.000 1.429 4 H CB -0.114 29.516 29.762 -0.220 0.000 1.429 4 H HN 0.476 nan 8.280 nan 0.000 0.585 5 W N 4.616 126.155 121.300 0.398 0.000 2.187 5 W HA 0.436 5.095 4.660 -0.001 0.000 0.348 5 W C -0.410 176.341 176.519 0.387 0.000 1.282 5 W CA -0.103 57.432 57.345 0.316 0.000 1.271 5 W CB -0.287 29.080 29.460 -0.155 0.000 1.170 5 W HN 0.742 nan 8.180 nan 0.000 0.583 6 G N 1.370 110.483 108.800 0.521 0.000 2.694 6 G HA2 0.395 4.355 3.960 -0.001 0.000 0.246 6 G HA3 0.395 4.355 3.960 -0.001 0.000 0.246 6 G C -1.762 173.182 174.900 0.073 0.000 1.205 6 G CA -0.709 44.424 45.100 0.055 0.000 0.891 6 G HN 0.451 nan 8.290 nan 0.000 0.515 7 Y N 0.818 121.123 120.300 0.009 0.000 2.641 7 Y HA 0.451 5.001 4.550 0.000 0.000 0.248 7 Y C 1.498 177.340 175.900 -0.097 0.000 1.170 7 Y CA -0.225 57.871 58.100 -0.007 0.000 1.201 7 Y CB 1.024 39.483 38.460 -0.003 0.000 1.232 7 Y HN 0.642 nan 8.280 nan 0.000 0.537 8 G N 0.004 108.808 108.800 0.007 0.000 2.580 8 G HA2 0.155 4.114 3.960 -0.001 0.000 0.278 8 G HA3 0.155 4.114 3.960 -0.001 0.000 0.278 8 G C 0.865 175.755 174.900 -0.018 0.000 1.212 8 G CA -0.325 44.774 45.100 -0.002 0.000 0.939 8 G HN 0.079 nan 8.290 nan 0.000 0.513 9 K N -0.808 119.556 120.400 -0.060 0.000 2.147 9 K HA -0.096 4.223 4.320 -0.001 0.000 0.205 9 K C 1.701 178.148 176.600 -0.255 0.000 1.049 9 K CA 1.656 57.834 56.287 -0.182 0.000 0.936 9 K CB -0.356 31.964 32.500 -0.300 0.000 0.722 9 K HN 0.637 nan 8.250 nan 0.000 0.446 10 H N -1.058 117.994 119.070 -0.031 0.000 2.586 10 H HA 0.216 4.772 4.556 -0.000 0.000 0.273 10 H C 0.007 175.085 175.328 -0.416 0.000 0.997 10 H CA 0.511 56.420 56.048 -0.233 0.000 1.177 10 H CB 0.255 29.932 29.762 -0.141 0.000 1.471 10 H HN 0.375 nan 8.280 nan 0.000 0.538 11 N N -0.811 117.853 118.700 -0.061 0.000 2.110 11 N HA 0.082 4.821 4.740 -0.001 0.000 0.230 11 N C 0.634 176.301 175.510 0.261 0.000 1.353 11 N CA 0.216 53.317 53.050 0.084 0.000 0.807 11 N CB -0.134 38.423 38.487 0.116 0.000 1.244 11 N HN 0.159 nan 8.380 nan 0.000 0.504 12 G N 1.424 110.307 108.800 0.138 0.000 2.516 12 G HA2 0.313 4.273 3.960 -0.001 0.000 0.276 12 G HA3 0.313 4.273 3.960 -0.001 0.000 0.276 12 G C -1.490 172.966 174.900 -0.740 0.000 1.390 12 G CA -1.049 43.975 45.100 -0.127 0.000 1.050 12 G HN -0.075 nan 8.290 nan 0.000 0.519 13 P HA -0.108 nan 4.420 nan 0.000 0.217 13 P C 1.502 178.358 177.300 -0.740 0.000 1.151 13 P CA 1.091 63.208 63.100 -1.637 0.000 0.849 13 P CB 0.237 31.306 31.700 -1.052 0.000 0.787 14 E N -1.991 117.932 120.200 -0.462 0.000 2.478 14 E HA -0.113 4.236 4.350 -0.001 0.000 0.198 14 E C 1.436 177.877 176.600 -0.266 0.000 1.046 14 E CA 0.859 57.070 56.400 -0.314 0.000 0.870 14 E CB -0.557 28.928 29.700 -0.358 0.000 0.818 14 E HN 0.540 nan 8.360 nan 0.000 0.527 15 H N -2.228 116.803 119.070 -0.065 0.000 2.750 15 H HA 0.028 4.584 4.556 -0.001 0.000 0.263 15 H C 1.263 176.659 175.328 0.113 0.000 0.964 15 H CA -0.102 55.958 56.048 0.019 0.000 1.205 15 H CB 0.139 29.939 29.762 0.063 0.000 1.454 15 H HN 0.180 nan 8.280 nan 0.000 0.503 16 W N 2.154 123.529 121.300 0.124 0.000 2.325 16 W HA -0.195 4.465 4.660 -0.001 0.000 0.299 16 W C 2.511 179.104 176.519 0.122 0.000 1.215 16 W CA 1.653 59.076 57.345 0.130 0.000 1.244 16 W CB -1.341 28.138 29.460 0.033 0.000 1.140 16 W HN 0.576 nan 8.180 nan 0.000 0.523 17 H N -0.701 118.557 119.070 0.314 0.000 2.457 17 H HA -0.083 4.473 4.556 -0.001 0.000 0.297 17 H C 1.843 177.253 175.328 0.136 0.000 1.092 17 H CA 1.988 58.153 56.048 0.196 0.000 1.309 17 H CB -0.771 29.057 29.762 0.111 0.000 1.382 17 H HN 0.058 nan 8.280 nan 0.000 0.535 18 K N -0.014 120.103 120.400 -0.471 0.000 2.097 18 K HA -0.118 4.202 4.320 -0.001 0.000 0.206 18 K C 1.239 177.754 176.600 -0.142 0.000 1.049 18 K CA 1.530 57.654 56.287 -0.273 0.000 0.933 18 K CB 0.126 32.479 32.500 -0.244 0.000 0.717 18 K HN 0.462 nan 8.250 nan 0.000 0.442 19 D N -0.920 119.389 120.400 -0.152 0.000 2.338 19 D HA 0.031 4.671 4.640 -0.001 0.000 0.208 19 D C -0.303 175.516 176.300 -0.802 0.000 0.997 19 D CA 0.700 54.426 54.000 -0.457 0.000 0.880 19 D CB 0.484 40.964 40.800 -0.533 0.000 0.980 19 D HN 0.029 nan 8.370 nan 0.000 0.509 20 F N 0.067 120.005 119.950 -0.021 0.000 2.691 20 F HA 0.302 4.829 4.527 -0.000 0.000 0.371 20 F C -1.887 173.935 175.800 0.037 0.000 1.159 20 F CA -1.954 56.028 58.000 -0.030 0.000 1.174 20 F CB 1.941 40.874 39.000 -0.112 0.000 1.419 20 F HN -0.260 nan 8.300 nan 0.000 0.514 21 P HA -0.222 nan 4.420 nan 0.000 0.218 21 P C 1.997 179.379 177.300 0.137 0.000 1.146 21 P CA 1.343 64.525 63.100 0.138 0.000 0.820 21 P CB 0.371 32.117 31.700 0.077 0.000 0.778 22 I N -1.216 119.434 120.570 0.132 0.000 2.850 22 I HA -0.202 3.968 4.170 -0.001 0.000 0.266 22 I C 1.762 177.944 176.117 0.109 0.000 1.257 22 I CA 0.597 61.958 61.300 0.101 0.000 1.465 22 I CB -0.181 37.867 38.000 0.081 0.000 1.091 22 I HN -0.097 nan 8.210 nan 0.000 0.467 23 A N 0.395 123.310 122.820 0.158 0.000 2.076 23 A HA -0.170 4.149 4.320 -0.001 0.000 0.220 23 A C 1.781 179.435 177.584 0.116 0.000 1.160 23 A CA 1.296 53.434 52.037 0.168 0.000 0.653 23 A CB -0.211 18.954 19.000 0.276 0.000 0.801 23 A HN 0.319 nan 8.150 nan 0.000 0.455 24 K N 0.252 120.707 120.400 0.092 0.000 2.576 24 K HA 0.203 4.522 4.320 -0.001 0.000 0.209 24 K C 0.850 177.473 176.600 0.037 0.000 1.049 24 K CA 0.411 56.721 56.287 0.038 0.000 1.140 24 K CB 0.017 32.518 32.500 0.000 0.000 0.871 24 K HN 0.349 nan 8.250 nan 0.000 0.479 25 G N 0.956 109.788 108.800 0.054 0.000 2.570 25 G HA2 -0.004 3.956 3.960 -0.001 0.000 0.276 25 G HA3 -0.004 3.956 3.960 -0.001 0.000 0.276 25 G C 0.681 175.609 174.900 0.047 0.000 1.346 25 G CA -0.277 44.853 45.100 0.050 0.000 1.034 25 G HN 0.049 nan 8.290 nan 0.000 0.512 26 E N -0.463 119.767 120.200 0.050 0.000 2.299 26 E HA -0.029 4.320 4.350 -0.001 0.000 0.193 26 E C 1.209 177.853 176.600 0.073 0.000 0.998 26 E CA 0.465 56.896 56.400 0.052 0.000 0.851 26 E CB 0.249 29.976 29.700 0.046 0.000 0.795 26 E HN 0.629 nan 8.360 nan 0.000 0.492 27 R N 0.720 121.275 120.500 0.092 0.000 2.701 27 R HA 0.278 4.618 4.340 -0.001 0.000 0.281 27 R C -0.165 176.231 176.300 0.160 0.000 1.367 27 R CA -0.399 55.783 56.100 0.137 0.000 1.510 27 R CB 0.406 30.792 30.300 0.144 0.000 1.306 27 R HN -0.225 nan 8.270 nan 0.000 0.682 28 Q N 0.906 120.785 119.800 0.132 0.000 2.260 28 Q HA 0.407 4.747 4.340 -0.001 0.000 0.242 28 Q C -0.413 175.676 176.000 0.147 0.000 0.932 28 Q CA -0.184 55.697 55.803 0.130 0.000 0.891 28 Q CB 2.145 30.936 28.738 0.089 0.000 1.222 28 Q HN 0.368 nan 8.270 nan 0.000 0.453 29 S N 2.015 117.797 115.700 0.136 0.000 2.600 29 S HA 0.659 5.129 4.470 -0.001 0.000 0.300 29 S C -2.325 172.240 174.600 -0.058 0.000 1.087 29 S CA -1.126 57.092 58.200 0.031 0.000 0.965 29 S CB 2.041 65.245 63.200 0.006 0.000 1.089 29 S HN 0.455 nan 8.310 nan 0.000 0.496 30 P HA 0.516 nan 4.420 nan 0.000 0.293 30 P C -0.974 176.127 177.300 -0.331 0.000 1.304 30 P CA -0.420 62.315 63.100 -0.608 0.000 0.767 30 P CB 0.637 31.785 31.700 -0.921 0.000 1.247 31 V N -4.370 115.335 119.914 -0.349 0.000 3.181 31 V HA 0.577 4.696 4.120 -0.001 0.000 0.308 31 V C -1.020 174.982 176.094 -0.154 0.000 1.214 31 V CA -1.063 61.099 62.300 -0.230 0.000 1.053 31 V CB 1.504 33.105 31.823 -0.368 0.000 1.069 31 V HN 0.445 nan 8.190 nan 0.000 0.441 32 D N 0.713 121.028 120.400 -0.142 0.000 2.225 32 D HA 0.492 5.131 4.640 -0.001 0.000 0.248 32 D C -0.408 175.785 176.300 -0.178 0.000 1.096 32 D CA -0.272 53.658 54.000 -0.117 0.000 0.863 32 D CB 1.084 41.829 40.800 -0.092 0.000 1.156 32 D HN 0.661 nan 8.370 nan 0.000 0.450 33 I N 3.530 123.967 120.570 -0.221 0.000 2.291 33 I HA 0.124 4.294 4.170 -0.001 0.000 0.292 33 I C 0.158 176.094 176.117 -0.302 0.000 1.064 33 I CA -0.489 60.588 61.300 -0.373 0.000 1.269 33 I CB 0.809 38.384 38.000 -0.707 0.000 1.418 33 I HN 0.347 nan 8.210 nan 0.000 0.485 34 D N 5.312 125.590 120.400 -0.203 0.000 2.316 34 D HA 0.033 4.673 4.640 -0.001 0.000 0.245 34 D C 1.367 177.600 176.300 -0.111 0.000 1.171 34 D CA -0.107 53.831 54.000 -0.104 0.000 0.856 34 D CB 1.412 42.195 40.800 -0.029 0.000 1.090 34 D HN 0.637 nan 8.370 nan 0.000 0.476 35 T N 1.055 115.526 114.554 -0.138 0.000 3.072 35 T HA -0.109 4.240 4.350 -0.001 0.000 0.266 35 T C 1.417 176.024 174.700 -0.155 0.000 1.127 35 T CA 0.830 62.863 62.100 -0.113 0.000 1.107 35 T CB -0.146 68.665 68.868 -0.096 0.000 0.910 35 T HN 0.454 nan 8.240 nan 0.000 0.513 36 H N 1.602 120.679 119.070 0.012 0.000 2.482 36 H HA 0.086 4.642 4.556 -0.001 0.000 0.286 36 H C 2.470 177.803 175.328 0.008 0.000 1.017 36 H CA 1.823 57.878 56.048 0.012 0.000 1.322 36 H CB 0.019 29.781 29.762 0.000 0.000 1.426 36 H HN 0.680 nan 8.280 nan 0.000 0.546 37 T N -2.194 112.416 114.554 0.095 0.000 3.023 37 T HA 0.438 4.788 4.350 -0.001 0.000 0.253 37 T C 1.061 175.779 174.700 0.030 0.000 1.038 37 T CA 0.089 62.220 62.100 0.052 0.000 0.962 37 T CB 0.098 68.985 68.868 0.032 0.000 1.018 37 T HN 0.265 nan 8.240 nan 0.000 0.521 38 A N 1.601 124.435 122.820 0.022 0.000 2.531 38 A HA 0.420 4.739 4.320 -0.001 0.000 0.236 38 A C 0.240 177.859 177.584 0.059 0.000 1.062 38 A CA -0.095 51.970 52.037 0.046 0.000 0.760 38 A CB 0.044 19.106 19.000 0.103 0.000 0.995 38 A HN 0.475 nan 8.150 nan 0.000 0.501 39 K N 1.689 122.128 120.400 0.064 0.000 2.265 39 K HA 0.301 4.620 4.320 -0.001 0.000 0.267 39 K C -1.236 175.392 176.600 0.046 0.000 0.994 39 K CA -0.534 55.783 56.287 0.050 0.000 0.860 39 K CB 0.761 33.280 32.500 0.032 0.000 1.099 39 K HN 0.682 nan 8.250 nan 0.000 0.448 40 Y N 3.677 123.923 120.300 -0.090 0.000 2.465 40 Y HA 0.069 4.620 4.550 0.001 0.000 0.331 40 Y C -0.515 175.337 175.900 -0.081 0.000 1.102 40 Y CA -0.278 57.737 58.100 -0.142 0.000 1.358 40 Y CB 0.570 38.939 38.460 -0.152 0.000 1.213 40 Y HN 0.496 nan 8.280 nan 0.000 0.525 41 D N 9.366 129.410 120.400 -0.594 0.000 2.460 41 D HA 0.244 4.883 4.640 -0.001 0.000 0.232 41 D C -1.991 173.845 176.300 -0.773 0.000 1.079 41 D CA -2.335 51.337 54.000 -0.545 0.000 0.864 41 D CB 1.690 42.360 40.800 -0.217 0.000 1.048 41 D HN 0.408 nan 8.370 nan 0.000 0.523 42 P HA -0.074 nan 4.420 nan 0.000 0.228 42 P C 0.827 177.997 177.300 -0.217 0.000 1.151 42 P CA 0.454 63.231 63.100 -0.537 0.000 0.770 42 P CB 0.502 32.016 31.700 -0.311 0.000 0.786 43 S N -0.450 115.135 115.700 -0.191 0.000 2.496 43 S HA 0.083 4.553 4.470 -0.001 0.000 0.224 43 S C 1.064 175.635 174.600 -0.049 0.000 0.996 43 S CA -0.061 58.085 58.200 -0.090 0.000 0.927 43 S CB -0.473 62.684 63.200 -0.072 0.000 0.774 43 S HN 0.165 nan 8.310 nan 0.000 0.524 44 L N 2.647 123.835 121.223 -0.058 0.000 2.462 44 L HA 0.110 4.449 4.340 -0.001 0.000 0.272 44 L C 0.416 177.317 176.870 0.052 0.000 1.166 44 L CA 0.200 55.056 54.840 0.026 0.000 0.880 44 L CB 0.306 42.386 42.059 0.036 0.000 1.142 44 L HN 0.058 nan 8.230 nan 0.000 0.473 45 K N 4.315 124.768 120.400 0.088 0.000 2.098 45 K HA 0.365 4.684 4.320 -0.001 0.000 0.257 45 K C -2.259 174.423 176.600 0.138 0.000 0.999 45 K CA -1.676 54.656 56.287 0.075 0.000 0.924 45 K CB 0.622 33.146 32.500 0.041 0.000 1.028 45 K HN 0.266 nan 8.250 nan 0.000 0.466 46 P HA 0.024 nan 4.420 nan 0.000 0.269 46 P C -0.566 176.791 177.300 0.094 0.000 1.215 46 P CA -0.086 63.087 63.100 0.122 0.000 0.780 46 P CB 0.467 32.197 31.700 0.048 0.000 0.898 47 L N 1.191 122.475 121.223 0.102 0.000 2.439 47 L HA 0.203 4.542 4.340 -0.001 0.000 0.269 47 L C 0.845 177.661 176.870 -0.089 0.000 1.179 47 L CA 0.401 55.205 54.840 -0.060 0.000 0.828 47 L CB 0.468 42.454 42.059 -0.122 0.000 1.106 47 L HN 0.357 nan 8.230 nan 0.000 0.467 48 S N 2.421 118.038 115.700 -0.138 0.000 2.669 48 S HA 0.514 4.983 4.470 -0.001 0.000 0.315 48 S C -0.751 173.723 174.600 -0.209 0.000 1.106 48 S CA -0.617 57.500 58.200 -0.138 0.000 1.107 48 S CB 0.740 63.879 63.200 -0.102 0.000 0.990 48 S HN 0.276 nan 8.310 nan 0.000 0.471 49 V N 4.779 124.535 119.914 -0.262 0.000 2.384 49 V HA 0.523 4.642 4.120 -0.001 0.000 0.287 49 V C -0.182 175.678 176.094 -0.390 0.000 1.020 49 V CA -0.621 61.408 62.300 -0.452 0.000 0.850 49 V CB 1.688 33.144 31.823 -0.612 0.000 0.987 49 V HN 0.845 nan 8.190 nan 0.000 0.436 50 S N 4.733 120.239 115.700 -0.324 0.000 2.406 50 S HA 0.435 4.905 4.470 -0.001 0.000 0.224 50 S C -0.334 174.305 174.600 0.064 0.000 1.426 50 S CA -0.380 57.749 58.200 -0.119 0.000 1.179 50 S CB 0.168 63.340 63.200 -0.046 0.000 1.042 50 S HN 0.665 nan 8.310 nan 0.000 0.479 51 Y N 1.590 121.884 120.300 -0.011 0.000 2.467 51 Y HA 0.099 4.648 4.550 -0.001 0.000 0.250 51 Y C 1.894 177.802 175.900 0.014 0.000 1.155 51 Y CA -1.288 56.810 58.100 -0.003 0.000 1.249 51 Y CB -0.286 38.166 38.460 -0.013 0.000 1.146 51 Y HN 0.554 nan 8.280 nan 0.000 0.524 52 D N -0.290 120.199 120.400 0.149 0.000 2.265 52 D HA -0.212 4.428 4.640 -0.001 0.000 0.208 52 D C 1.022 177.374 176.300 0.088 0.000 0.977 52 D CA 1.053 55.107 54.000 0.091 0.000 0.871 52 D CB 0.081 40.910 40.800 0.050 0.000 0.925 52 D HN 0.252 nan 8.370 nan 0.000 0.485 53 Q N -0.070 119.792 119.800 0.103 0.000 2.188 53 Q HA 0.417 4.756 4.340 -0.001 0.000 0.212 53 Q C -0.277 175.797 176.000 0.123 0.000 0.846 53 Q CA -0.223 55.636 55.803 0.093 0.000 0.989 53 Q CB 0.931 29.714 28.738 0.075 0.000 1.114 53 Q HN 0.361 nan 8.270 nan 0.000 0.488 54 A N 0.206 123.116 122.820 0.151 0.000 2.511 54 A HA 0.330 4.649 4.320 -0.001 0.000 0.242 54 A C -0.114 177.641 177.584 0.284 0.000 1.069 54 A CA 0.363 52.524 52.037 0.207 0.000 0.763 54 A CB 0.272 19.359 19.000 0.145 0.000 1.001 54 A HN 0.176 nan 8.150 nan 0.000 0.498 55 T N 2.670 117.442 114.554 0.364 0.000 2.977 55 T HA 0.410 4.759 4.350 -0.001 0.000 0.346 55 T C 0.237 174.998 174.700 0.101 0.000 1.140 55 T CA -0.080 62.147 62.100 0.211 0.000 1.040 55 T CB 0.344 69.291 68.868 0.133 0.000 1.046 55 T HN 0.925 nan 8.240 nan 0.000 0.494 56 S N 3.297 118.909 115.700 -0.148 0.000 2.576 56 S HA 0.448 4.918 4.470 -0.001 0.000 0.276 56 S C 0.918 175.353 174.600 -0.274 0.000 1.339 56 S CA -0.737 57.073 58.200 -0.649 0.000 1.039 56 S CB 0.827 63.749 63.200 -0.464 0.000 0.902 56 S HN 0.569 nan 8.310 nan 0.000 0.516 57 L N 1.175 122.240 121.223 -0.263 0.000 2.541 57 L HA 0.398 4.738 4.340 -0.001 0.000 0.187 57 L C 1.050 177.891 176.870 -0.049 0.000 1.098 57 L CA -0.053 54.723 54.840 -0.107 0.000 0.846 57 L CB -0.027 41.987 42.059 -0.075 0.000 1.151 57 L HN 0.870 nan 8.230 nan 0.000 0.492 58 R N -0.466 119.997 120.500 -0.061 0.000 2.747 58 R HA 0.595 4.935 4.340 -0.001 0.000 0.272 58 R C -1.483 174.754 176.300 -0.104 0.000 1.032 58 R CA -0.744 55.348 56.100 -0.013 0.000 0.896 58 R CB 2.047 32.327 30.300 -0.034 0.000 1.253 58 R HN -0.029 nan 8.270 nan 0.000 0.461 59 I N 1.523 121.996 120.570 -0.162 0.000 2.509 59 I HA 0.606 4.776 4.170 -0.001 0.000 0.293 59 I C -1.766 174.245 176.117 -0.177 0.000 1.020 59 I CA -1.402 59.715 61.300 -0.304 0.000 1.088 59 I CB 2.019 39.620 38.000 -0.666 0.000 1.267 59 I HN 0.699 nan 8.210 nan 0.000 0.430 60 L N 7.438 128.596 121.223 -0.108 0.000 2.434 60 L HA 0.555 4.894 4.340 -0.001 0.000 0.260 60 L C -1.695 175.184 176.870 0.015 0.000 0.983 60 L CA -0.368 54.439 54.840 -0.054 0.000 0.820 60 L CB 1.976 44.009 42.059 -0.043 0.000 1.361 60 L HN 0.623 nan 8.230 nan 0.000 0.410 61 N N 2.692 121.397 118.700 0.008 0.000 2.439 61 N HA 0.222 4.961 4.740 -0.001 0.000 0.249 61 N C -0.416 175.107 175.510 0.021 0.000 1.003 61 N CA -0.185 52.897 53.050 0.052 0.000 0.942 61 N CB 0.691 39.192 38.487 0.022 0.000 1.115 61 N HN 0.820 nan 8.380 nan 0.000 0.505 62 N N 3.235 121.953 118.700 0.030 0.000 2.235 62 N HA 0.123 4.862 4.740 -0.001 0.000 0.209 62 N C 0.923 176.332 175.510 -0.168 0.000 1.122 62 N CA 0.398 53.430 53.050 -0.029 0.000 0.845 62 N CB -0.055 38.446 38.487 0.022 0.000 1.004 62 N HN 0.669 nan 8.380 nan 0.000 0.499 63 G N 0.090 108.832 108.800 -0.098 0.000 2.176 63 G HA2 -0.282 3.678 3.960 -0.001 0.000 0.253 63 G HA3 -0.282 3.678 3.960 -0.001 0.000 0.253 63 G C 0.494 175.334 174.900 -0.101 0.000 0.979 63 G CA 0.564 45.574 45.100 -0.149 0.000 0.641 63 G HN 0.556 nan 8.290 nan 0.000 0.530 64 H N -0.713 118.526 119.070 0.281 0.000 3.205 64 H HA 0.659 5.215 4.556 -0.001 0.000 0.252 64 H C 1.225 176.737 175.328 0.305 0.000 1.015 64 H CA 1.334 57.627 56.048 0.407 0.000 1.192 64 H CB 1.001 30.982 29.762 0.366 0.000 1.474 64 H HN 1.342 nan 8.280 nan 0.000 0.484 65 A N 0.590 123.577 122.820 0.278 0.000 2.462 65 A HA 0.411 4.731 4.320 -0.001 0.000 0.299 65 A C -1.871 175.859 177.584 0.244 0.000 1.047 65 A CA -0.629 51.525 52.037 0.195 0.000 0.581 65 A CB -0.060 18.957 19.000 0.028 0.000 1.466 65 A HN 0.089 nan 8.150 nan 0.000 0.616 66 F N 0.996 121.074 119.950 0.213 0.000 2.532 66 F HA 0.822 5.348 4.527 -0.002 0.000 0.321 66 F C -0.302 175.536 175.800 0.063 0.000 1.089 66 F CA -0.815 57.217 58.000 0.054 0.000 0.926 66 F CB 1.640 40.599 39.000 -0.069 0.000 1.168 66 F HN 0.738 nan 8.300 nan 0.000 0.459 67 N N 1.385 120.169 118.700 0.140 0.000 2.284 67 N HA 0.610 5.349 4.740 -0.001 0.000 0.289 67 N C -2.116 173.301 175.510 -0.154 0.000 1.179 67 N CA -0.963 52.083 53.050 -0.007 0.000 0.774 67 N CB 2.667 41.164 38.487 0.018 0.000 1.548 67 N HN 0.509 nan 8.380 nan 0.000 0.473 68 V N 0.891 120.545 119.914 -0.433 0.000 2.370 68 V HA 0.242 4.362 4.120 -0.001 0.000 0.283 68 V C 0.040 175.954 176.094 -0.300 0.000 1.023 68 V CA -0.573 61.409 62.300 -0.531 0.000 0.857 68 V CB 1.004 32.244 31.823 -0.972 0.000 0.985 68 V HN 0.650 nan 8.190 nan 0.000 0.443 69 E N 3.826 123.899 120.200 -0.212 0.000 2.277 69 E HA 0.583 4.932 4.350 -0.001 0.000 0.274 69 E C -1.375 175.130 176.600 -0.158 0.000 1.022 69 E CA -0.352 56.012 56.400 -0.061 0.000 0.853 69 E CB 1.676 31.341 29.700 -0.058 0.000 1.086 69 E HN 0.474 nan 8.360 nan 0.000 0.397 70 F N 0.464 120.411 119.950 -0.005 0.000 2.579 70 F HA 0.154 4.680 4.527 -0.001 0.000 0.324 70 F C 0.417 176.245 175.800 0.047 0.000 1.058 70 F CA -1.013 57.008 58.000 0.034 0.000 0.944 70 F CB 1.224 40.245 39.000 0.035 0.000 1.245 70 F HN 0.270 nan 8.300 nan 0.000 0.477 71 D N 2.056 122.592 120.400 0.226 0.000 2.344 71 D HA 0.029 4.669 4.640 -0.001 0.000 0.253 71 D C -0.119 176.303 176.300 0.204 0.000 1.255 71 D CA 0.062 54.161 54.000 0.164 0.000 0.894 71 D CB 0.435 41.306 40.800 0.119 0.000 1.067 71 D HN 0.578 nan 8.370 nan 0.000 0.492 72 D N 1.667 122.202 120.400 0.225 0.000 2.587 72 D HA -0.060 4.580 4.640 -0.001 0.000 0.233 72 D C 1.092 177.553 176.300 0.269 0.000 1.213 72 D CA -0.245 53.918 54.000 0.271 0.000 0.827 72 D CB 0.072 41.142 40.800 0.450 0.000 1.006 72 D HN 0.236 nan 8.370 nan 0.000 0.490 73 S N -0.086 115.726 115.700 0.187 0.000 2.329 73 S HA -0.103 4.366 4.470 -0.001 0.000 0.215 73 S C 1.103 175.780 174.600 0.129 0.000 1.031 73 S CA 0.267 58.562 58.200 0.159 0.000 0.985 73 S CB -0.424 62.843 63.200 0.112 0.000 0.917 73 S HN 0.242 nan 8.310 nan 0.000 0.441 74 Q N 1.068 120.926 119.800 0.097 0.000 2.396 74 Q HA 0.232 4.571 4.340 -0.001 0.000 0.221 74 Q C -0.736 175.293 176.000 0.049 0.000 1.025 74 Q CA -0.153 55.691 55.803 0.067 0.000 0.946 74 Q CB 0.282 29.055 28.738 0.058 0.000 1.224 74 Q HN 0.365 nan 8.270 nan 0.000 0.539 75 D N 0.446 120.861 120.400 0.024 0.000 2.841 75 D HA 0.012 4.652 4.640 -0.001 0.000 0.244 75 D C 0.305 176.614 176.300 0.015 0.000 1.228 75 D CA 0.338 54.335 54.000 -0.005 0.000 0.872 75 D CB 0.087 40.877 40.800 -0.018 0.000 1.082 75 D HN 0.304 nan 8.370 nan 0.000 0.457 76 K N 0.126 120.550 120.400 0.041 0.000 1.986 76 K HA 0.074 4.394 4.320 -0.001 0.000 0.216 76 K C 0.787 177.432 176.600 0.076 0.000 1.012 76 K CA 0.644 56.968 56.287 0.063 0.000 1.025 76 K CB -0.214 32.338 32.500 0.087 0.000 0.975 76 K HN 0.114 nan 8.250 nan 0.000 0.453 77 A N 1.812 124.693 122.820 0.101 0.000 2.444 77 A HA 0.343 4.662 4.320 -0.001 0.000 0.273 77 A C -0.154 177.531 177.584 0.169 0.000 1.136 77 A CA -0.371 51.769 52.037 0.173 0.000 0.799 77 A CB -0.520 18.535 19.000 0.093 0.000 1.081 77 A HN 0.303 nan 8.150 nan 0.000 0.509 78 V N 1.115 121.135 119.914 0.176 0.000 3.102 78 V HA 0.876 4.995 4.120 -0.001 0.000 0.312 78 V C -0.845 175.292 176.094 0.072 0.000 1.135 78 V CA -1.094 61.276 62.300 0.116 0.000 1.022 78 V CB 1.713 33.542 31.823 0.010 0.000 1.056 78 V HN 0.988 nan 8.190 nan 0.000 0.436 79 L N 2.887 124.115 121.223 0.007 0.000 2.362 79 L HA 0.920 5.260 4.340 -0.001 0.000 0.275 79 L C -0.404 176.380 176.870 -0.143 0.000 0.998 79 L CA -0.020 54.705 54.840 -0.191 0.000 0.820 79 L CB 1.482 43.219 42.059 -0.536 0.000 1.270 79 L HN 1.127 nan 8.230 nan 0.000 0.415 80 K N 3.007 123.309 120.400 -0.163 0.000 2.507 80 K HA 0.929 5.249 4.320 -0.001 0.000 0.284 80 K C -0.130 176.391 176.600 -0.133 0.000 1.038 80 K CA -0.604 55.619 56.287 -0.106 0.000 0.903 80 K CB 0.832 33.302 32.500 -0.051 0.000 1.531 80 K HN 1.102 nan 8.250 nan 0.000 0.430 81 G N -0.554 108.193 108.800 -0.089 0.000 2.593 81 G HA2 0.180 4.140 3.960 -0.001 0.000 0.237 81 G HA3 0.180 4.140 3.960 -0.001 0.000 0.237 81 G C 0.584 175.425 174.900 -0.099 0.000 1.312 81 G CA 0.413 45.470 45.100 -0.072 0.000 0.896 81 G HN 1.856 nan 8.290 nan 0.000 0.574 82 G N -0.770 108.002 108.800 -0.045 0.000 2.596 82 G HA2 -0.021 3.939 3.960 -0.001 0.000 0.295 82 G HA3 -0.021 3.939 3.960 -0.001 0.000 0.295 82 G C -0.395 174.499 174.900 -0.010 0.000 1.240 82 G CA 1.547 46.629 45.100 -0.030 0.000 0.985 82 G HN 1.604 nan 8.290 nan 0.000 0.555 83 P HA 0.245 nan 4.420 nan 0.000 0.257 83 P C 0.606 177.869 177.300 -0.061 0.000 1.281 83 P CA 0.256 63.343 63.100 -0.021 0.000 0.826 83 P CB -0.029 31.671 31.700 -0.001 0.000 1.237 84 L N 0.432 121.588 121.223 -0.111 0.000 2.375 84 L HA 0.379 4.718 4.340 -0.001 0.000 0.271 84 L C 0.341 177.221 176.870 0.017 0.000 1.107 84 L CA -0.373 54.419 54.840 -0.080 0.000 0.806 84 L CB 0.557 42.486 42.059 -0.218 0.000 1.146 84 L HN -0.228 nan 8.230 nan 0.000 0.447 85 D N 2.164 122.619 120.400 0.091 0.000 2.344 85 D HA 0.544 5.183 4.640 -0.001 0.000 0.239 85 D C 0.373 176.715 176.300 0.070 0.000 1.064 85 D CA 0.347 54.380 54.000 0.056 0.000 0.829 85 D CB 2.005 42.824 40.800 0.032 0.000 1.129 85 D HN 0.771 nan 8.370 nan 0.000 0.506 86 G N 2.042 110.852 108.800 0.017 0.000 2.660 86 G HA2 -0.162 3.797 3.960 -0.001 0.000 0.247 86 G HA3 -0.162 3.797 3.960 -0.001 0.000 0.247 86 G C -0.487 174.411 174.900 -0.002 0.000 1.328 86 G CA -0.816 44.259 45.100 -0.042 0.000 0.884 86 G HN 0.446 nan 8.290 nan 0.000 0.531 87 T N 0.577 115.065 114.554 -0.110 0.000 2.859 87 T HA 0.637 4.986 4.350 -0.001 0.000 0.281 87 T C -1.082 173.487 174.700 -0.219 0.000 1.005 87 T CA 0.019 62.070 62.100 -0.081 0.000 1.025 87 T CB 1.293 70.089 68.868 -0.119 0.000 0.977 87 T HN 0.506 nan 8.240 nan 0.000 0.458 88 Y N 1.868 122.049 120.300 -0.199 0.000 2.350 88 Y HA 0.458 5.008 4.550 -0.000 0.000 0.338 88 Y C 0.625 176.391 175.900 -0.223 0.000 0.961 88 Y CA -1.209 56.756 58.100 -0.224 0.000 1.100 88 Y CB 1.146 39.518 38.460 -0.146 0.000 1.179 88 Y HN 0.269 nan 8.280 nan 0.000 0.454 89 R N 2.778 123.033 120.500 -0.408 0.000 2.357 89 R HA 0.296 4.636 4.340 -0.001 0.000 0.296 89 R C -0.765 175.467 176.300 -0.113 0.000 1.052 89 R CA -1.077 54.811 56.100 -0.355 0.000 0.988 89 R CB 1.455 31.318 30.300 -0.728 0.000 1.025 89 R HN 0.621 nan 8.270 nan 0.000 0.469 90 L N 3.691 124.899 121.223 -0.025 0.000 2.410 90 L HA 0.145 4.485 4.340 -0.001 0.000 0.273 90 L C 0.887 177.702 176.870 -0.092 0.000 1.152 90 L CA 0.663 55.332 54.840 -0.285 0.000 0.855 90 L CB 0.410 42.178 42.059 -0.485 0.000 1.129 90 L HN 0.787 nan 8.230 nan 0.000 0.463 91 I N 2.312 122.876 120.570 -0.011 0.000 3.718 91 I HA 0.192 4.362 4.170 -0.001 0.000 0.297 91 I C -0.375 175.840 176.117 0.163 0.000 1.220 91 I CA 0.111 61.513 61.300 0.171 0.000 1.381 91 I CB 0.295 38.455 38.000 0.266 0.000 1.238 91 I HN 0.911 nan 8.210 nan 0.000 0.448 92 Q N 0.472 120.330 119.800 0.097 0.000 2.829 92 Q HA 0.364 4.703 4.340 -0.001 0.000 0.296 92 Q C -1.370 174.742 176.000 0.187 0.000 0.893 92 Q CA -0.804 55.111 55.803 0.186 0.000 0.772 92 Q CB 1.248 30.050 28.738 0.106 0.000 1.489 92 Q HN 0.145 nan 8.270 nan 0.000 0.420 93 F N -1.088 118.958 119.950 0.160 0.000 2.613 93 F HA 0.929 5.456 4.527 0.000 0.000 0.310 93 F C -1.097 174.709 175.800 0.010 0.000 1.085 93 F CA -0.547 57.455 58.000 0.002 0.000 0.945 93 F CB 1.899 40.854 39.000 -0.076 0.000 1.298 93 F HN 0.909 nan 8.300 nan 0.000 0.455 94 H N -0.343 118.815 119.070 0.148 0.000 2.933 94 H HA 0.658 5.214 4.556 -0.000 0.000 0.310 94 H C -2.232 172.931 175.328 -0.275 0.000 1.351 94 H CA -1.111 54.888 56.048 -0.082 0.000 1.137 94 H CB 1.789 31.499 29.762 -0.087 0.000 1.853 94 H HN 0.651 nan 8.280 nan 0.000 0.539 95 F N -0.382 119.488 119.950 -0.134 0.000 2.631 95 F HA 0.514 5.040 4.527 -0.001 0.000 0.328 95 F C 0.135 175.972 175.800 0.062 0.000 1.067 95 F CA -0.645 57.382 58.000 0.044 0.000 0.969 95 F CB 1.806 40.958 39.000 0.254 0.000 1.332 95 F HN 0.420 nan 8.300 nan 0.000 0.490 96 H N -0.200 119.216 119.070 0.576 0.000 2.679 96 H HA 0.354 4.909 4.556 -0.001 0.000 0.360 96 H C -1.526 174.125 175.328 0.537 0.000 1.105 96 H CA -0.909 55.336 56.048 0.327 0.000 1.196 96 H CB 2.171 32.075 29.762 0.236 0.000 1.636 96 H HN 0.802 nan 8.280 nan 0.000 0.531 97 W N 1.549 123.093 121.300 0.406 0.000 3.018 97 W HA 0.706 5.365 4.660 -0.001 0.000 0.352 97 W C -0.747 175.962 176.519 0.316 0.000 1.230 97 W CA -1.288 56.244 57.345 0.312 0.000 1.162 97 W CB 0.495 30.154 29.460 0.332 0.000 1.483 97 W HN 0.692 nan 8.180 nan 0.000 0.584 98 G N -0.328 108.731 108.800 0.431 0.000 2.820 98 G HA2 0.428 4.387 3.960 -0.001 0.000 0.291 98 G HA3 0.428 4.387 3.960 -0.001 0.000 0.291 98 G C 0.140 175.253 174.900 0.354 0.000 1.323 98 G CA -0.441 44.874 45.100 0.357 0.000 1.055 98 G HN 0.906 nan 8.290 nan 0.000 0.520 99 S N -1.448 114.423 115.700 0.284 0.000 2.562 99 S HA 0.244 4.714 4.470 -0.001 0.000 0.221 99 S C 0.437 175.137 174.600 0.166 0.000 0.975 99 S CA 0.598 58.930 58.200 0.221 0.000 0.918 99 S CB -0.788 62.524 63.200 0.187 0.000 0.772 99 S HN 0.985 nan 8.310 nan 0.000 0.531 100 L N -3.416 117.898 121.223 0.152 0.000 2.671 100 L HA 0.674 5.013 4.340 -0.001 0.000 0.259 100 L C -0.377 176.536 176.870 0.072 0.000 1.021 100 L CA -0.801 54.096 54.840 0.095 0.000 0.871 100 L CB 0.263 42.366 42.059 0.073 0.000 1.472 100 L HN -0.298 nan 8.230 nan 0.000 0.410 101 D N 1.156 121.578 120.400 0.037 0.000 2.221 101 D HA -0.051 4.589 4.640 -0.001 0.000 0.204 101 D C 1.908 178.203 176.300 -0.008 0.000 0.982 101 D CA 1.914 55.923 54.000 0.015 0.000 0.857 101 D CB -0.059 40.740 40.800 -0.002 0.000 0.934 101 D HN 0.952 nan 8.370 nan 0.000 0.475 102 G N -0.120 108.672 108.800 -0.015 0.000 2.625 102 G HA2 -0.117 3.842 3.960 -0.001 0.000 0.214 102 G HA3 -0.117 3.842 3.960 -0.001 0.000 0.214 102 G C 0.563 175.409 174.900 -0.091 0.000 1.132 102 G CA 0.413 45.482 45.100 -0.052 0.000 0.782 102 G HN 0.422 nan 8.290 nan 0.000 0.538 103 Q N -3.833 115.917 119.800 -0.083 0.000 2.590 103 Q HA 0.597 4.937 4.340 -0.001 0.000 0.295 103 Q C 0.096 175.961 176.000 -0.225 0.000 0.973 103 Q CA -0.511 55.158 55.803 -0.223 0.000 0.768 103 Q CB 1.451 30.061 28.738 -0.213 0.000 1.479 103 Q HN 0.370 nan 8.270 nan 0.000 0.419 104 G N 0.400 108.857 108.800 -0.572 0.000 3.382 104 G HA2 -0.151 3.808 3.960 -0.001 0.000 0.214 104 G HA3 -0.151 3.808 3.960 -0.001 0.000 0.214 104 G C 0.075 174.824 174.900 -0.252 0.000 1.025 104 G CA 0.102 44.992 45.100 -0.349 0.000 0.869 104 G HN 1.090 nan 8.290 nan 0.000 0.458 105 S N 0.442 116.047 115.700 -0.157 0.000 2.614 105 S HA 0.593 5.062 4.470 -0.001 0.000 0.265 105 S C 0.827 175.422 174.600 -0.007 0.000 1.303 105 S CA 0.587 58.847 58.200 0.099 0.000 1.000 105 S CB 2.029 65.436 63.200 0.346 0.000 0.935 105 S HN 0.358 nan 8.310 nan 0.000 0.551 106 E N 0.417 120.708 120.200 0.151 0.000 2.110 106 E HA 0.048 4.397 4.350 -0.001 0.000 0.193 106 E C -0.102 176.494 176.600 -0.007 0.000 0.950 106 E CA 0.443 56.888 56.400 0.075 0.000 0.840 106 E CB -0.139 29.557 29.700 -0.006 0.000 0.809 106 E HN 0.757 nan 8.360 nan 0.000 0.465 107 H N 0.607 119.790 119.070 0.188 0.000 2.551 107 H HA 0.171 4.726 4.556 -0.001 0.000 0.358 107 H C 0.076 175.546 175.328 0.237 0.000 1.151 107 H CA 0.415 56.574 56.048 0.185 0.000 1.374 107 H CB 1.059 30.966 29.762 0.242 0.000 1.473 107 H HN 0.010 nan 8.280 nan 0.000 0.574 108 T N -1.112 113.554 114.554 0.187 0.000 2.906 108 T HA 0.611 4.961 4.350 -0.001 0.000 0.295 108 T C -0.957 173.722 174.700 -0.034 0.000 1.075 108 T CA -0.998 61.116 62.100 0.024 0.000 1.005 108 T CB 1.193 70.031 68.868 -0.051 0.000 1.136 108 T HN 0.275 nan 8.240 nan 0.000 0.498 109 V N 2.375 122.227 119.914 -0.103 0.000 2.378 109 V HA 0.364 4.483 4.120 -0.001 0.000 0.288 109 V C -0.447 175.581 176.094 -0.111 0.000 1.016 109 V CA -0.604 61.615 62.300 -0.134 0.000 0.840 109 V CB 0.923 32.712 31.823 -0.056 0.000 0.994 109 V HN 1.130 nan 8.190 nan 0.000 0.431 110 D N 4.409 124.743 120.400 -0.110 0.000 2.686 110 D HA -0.207 4.433 4.640 -0.001 0.000 0.235 110 D C 1.034 177.296 176.300 -0.065 0.000 1.160 110 D CA 1.211 55.173 54.000 -0.063 0.000 0.645 110 D CB -0.580 40.194 40.800 -0.043 0.000 1.039 110 D HN 0.958 nan 8.370 nan 0.000 0.423 111 K N -2.558 117.796 120.400 -0.077 0.000 3.529 111 K HA -0.291 4.029 4.320 -0.001 0.000 0.313 111 K C 0.631 177.163 176.600 -0.114 0.000 1.316 111 K CA 1.575 57.816 56.287 -0.078 0.000 0.988 111 K CB -0.704 31.763 32.500 -0.054 0.000 1.252 111 K HN 0.434 nan 8.250 nan 0.000 0.438 112 K N 2.416 122.725 120.400 -0.152 0.000 2.276 112 K HA 0.154 4.474 4.320 -0.001 0.000 0.283 112 K C -0.689 175.728 176.600 -0.306 0.000 1.044 112 K CA -0.118 56.023 56.287 -0.244 0.000 0.944 112 K CB 0.626 32.941 32.500 -0.308 0.000 1.012 112 K HN -0.022 nan 8.250 nan 0.000 0.472 113 K N 3.147 123.355 120.400 -0.320 0.000 2.159 113 K HA 0.228 4.547 4.320 -0.001 0.000 0.266 113 K C -1.026 175.352 176.600 -0.370 0.000 0.975 113 K CA -0.640 55.473 56.287 -0.290 0.000 0.865 113 K CB 0.985 33.316 32.500 -0.281 0.000 1.087 113 K HN 0.372 nan 8.250 nan 0.000 0.446 114 Y N -0.105 120.077 120.300 -0.197 0.000 2.519 114 Y HA 0.245 4.794 4.550 -0.002 0.000 0.324 114 Y C 1.335 177.208 175.900 -0.045 0.000 1.214 114 Y CA -0.355 57.681 58.100 -0.107 0.000 1.260 114 Y CB 1.285 39.711 38.460 -0.057 0.000 1.311 114 Y HN 0.743 nan 8.280 nan 0.000 0.505 115 A N 0.980 123.903 122.820 0.172 0.000 2.019 115 A HA 0.334 4.653 4.320 -0.001 0.000 0.219 115 A C 0.772 178.464 177.584 0.180 0.000 1.164 115 A CA 1.702 53.806 52.037 0.112 0.000 0.644 115 A CB -0.551 18.492 19.000 0.071 0.000 0.805 115 A HN 0.792 nan 8.150 nan 0.000 0.449 116 A N -1.853 121.127 122.820 0.268 0.000 2.566 116 A HA 0.649 4.969 4.320 -0.001 0.000 0.290 116 A C -1.061 176.769 177.584 0.410 0.000 1.071 116 A CA -0.230 52.031 52.037 0.373 0.000 0.658 116 A CB 0.615 19.853 19.000 0.395 0.000 1.285 116 A HN 0.215 nan 8.150 nan 0.000 0.427 117 E N -0.051 120.407 120.200 0.431 0.000 2.275 117 E HA 0.526 4.876 4.350 -0.001 0.000 0.270 117 E C -1.961 174.718 176.600 0.132 0.000 0.882 117 E CA -0.656 55.908 56.400 0.274 0.000 0.758 117 E CB 1.788 31.620 29.700 0.220 0.000 1.195 117 E HN 0.765 nan 8.360 nan 0.000 0.419 118 L N 4.687 125.911 121.223 0.002 0.000 2.289 118 L HA 0.425 4.765 4.340 -0.001 0.000 0.285 118 L C -1.504 175.263 176.870 -0.173 0.000 1.049 118 L CA -0.093 54.536 54.840 -0.352 0.000 0.804 118 L CB 0.935 42.781 42.059 -0.356 0.000 1.195 118 L HN 0.636 nan 8.230 nan 0.000 0.428 119 H N 5.582 124.455 119.070 -0.327 0.000 2.646 119 H HA 0.479 5.034 4.556 -0.001 0.000 0.328 119 H C -1.057 174.144 175.328 -0.211 0.000 0.998 119 H CA -0.856 55.073 56.048 -0.197 0.000 1.225 119 H CB 1.512 31.167 29.762 -0.177 0.000 1.457 119 H HN 0.504 nan 8.280 nan 0.000 0.505 120 L N 4.636 125.891 121.223 0.054 0.000 2.262 120 L HA 0.283 4.623 4.340 -0.001 0.000 0.288 120 L C -0.470 176.418 176.870 0.030 0.000 1.035 120 L CA -0.750 54.110 54.840 0.034 0.000 0.820 120 L CB 1.259 43.373 42.059 0.092 0.000 1.204 120 L HN 0.359 nan 8.230 nan 0.000 0.424 121 V N 2.758 122.652 119.914 -0.034 0.000 2.439 121 V HA 0.376 4.496 4.120 -0.001 0.000 0.282 121 V C -0.493 175.558 176.094 -0.073 0.000 1.039 121 V CA -0.615 61.717 62.300 0.053 0.000 0.913 121 V CB 0.909 32.841 31.823 0.183 0.000 0.983 121 V HN 0.629 nan 8.190 nan 0.000 0.460 122 H N 3.149 122.310 119.070 0.152 0.000 2.821 122 H HA 0.655 5.210 4.556 -0.001 0.000 0.373 122 H C -0.800 174.763 175.328 0.391 0.000 1.165 122 H CA -0.739 55.434 56.048 0.208 0.000 1.154 122 H CB 1.590 31.417 29.762 0.108 0.000 1.765 122 H HN 0.785 nan 8.280 nan 0.000 0.549 123 W N 0.913 122.445 121.300 0.385 0.000 2.761 123 W HA 0.438 5.097 4.660 -0.001 0.000 0.340 123 W C -0.681 175.839 176.519 0.003 0.000 1.072 123 W CA -0.916 56.584 57.345 0.257 0.000 1.215 123 W CB 0.938 30.532 29.460 0.223 0.000 1.420 123 W HN 0.450 nan 8.180 nan 0.000 0.519 124 N N 3.232 121.861 118.700 -0.118 0.000 2.427 124 N HA -0.015 4.725 4.740 -0.001 0.000 0.269 124 N C 0.710 176.055 175.510 -0.275 0.000 1.235 124 N CA 0.598 53.201 53.050 -0.744 0.000 0.934 124 N CB 0.814 38.962 38.487 -0.564 0.000 1.121 124 N HN 0.539 nan 8.380 nan 0.000 0.480 128 Y N 1.780 122.115 120.300 0.059 0.000 2.468 128 Y HA 0.353 4.903 4.550 -0.001 0.000 0.268 128 Y C 1.779 177.733 175.900 0.091 0.000 1.177 128 Y CA 0.535 58.671 58.100 0.060 0.000 1.265 128 Y CB 1.028 39.508 38.460 0.033 0.000 1.103 128 Y HN 0.480 nan 8.280 nan 0.000 0.522 129 G N 0.483 109.447 108.800 0.274 0.000 3.909 129 G HA2 -0.303 3.657 3.960 -0.001 0.000 0.218 129 G HA3 -0.303 3.657 3.960 -0.001 0.000 0.218 129 G C 0.104 175.140 174.900 0.227 0.000 1.404 129 G CA 0.476 45.712 45.100 0.227 0.000 0.905 129 G HN 0.406 nan 8.290 nan 0.000 0.589 130 D N -0.612 119.770 120.400 -0.030 0.000 2.559 130 D HA 0.515 5.155 4.640 -0.001 0.000 0.250 130 D C 0.927 176.763 176.300 -0.774 0.000 1.135 130 D CA -0.326 53.356 54.000 -0.531 0.000 0.955 130 D CB 0.980 41.623 40.800 -0.261 0.000 1.442 130 D HN 0.366 nan 8.370 nan 0.000 0.471 131 F N 1.316 120.465 119.950 -1.336 0.000 2.091 131 F HA -0.022 4.504 4.527 -0.001 0.000 0.299 131 F C 2.240 177.809 175.800 -0.386 0.000 1.103 131 F CA 2.596 60.029 58.000 -0.945 0.000 1.228 131 F CB -0.465 38.035 39.000 -0.835 0.000 0.984 131 F HN 0.533 nan 8.300 nan 0.000 0.477 132 G N 0.112 108.782 108.800 -0.217 0.000 2.469 132 G HA2 -0.306 3.654 3.960 -0.001 0.000 0.219 132 G HA3 -0.306 3.654 3.960 -0.001 0.000 0.219 132 G C 1.675 176.419 174.900 -0.261 0.000 1.150 132 G CA 1.104 46.093 45.100 -0.184 0.000 0.763 132 G HN 0.412 nan 8.290 nan 0.000 0.561 133 K N 0.379 120.643 120.400 -0.226 0.000 2.305 133 K HA 0.310 4.630 4.320 -0.001 0.000 0.199 133 K C 2.805 179.219 176.600 -0.310 0.000 1.047 133 K CA 0.544 56.711 56.287 -0.201 0.000 0.976 133 K CB 0.046 32.491 32.500 -0.092 0.000 0.765 133 K HN 0.260 nan 8.250 nan 0.000 0.474 134 A N 1.466 124.111 122.820 -0.291 0.000 1.930 134 A HA -0.107 4.212 4.320 -0.001 0.000 0.217 134 A C 2.290 179.664 177.584 -0.350 0.000 1.175 134 A CA 1.466 53.346 52.037 -0.262 0.000 0.627 134 A CB -0.736 18.281 19.000 0.028 0.000 0.815 134 A HN 0.182 nan 8.150 nan 0.000 0.443 135 V N -2.326 117.326 119.914 -0.436 0.000 3.026 135 V HA -0.203 3.917 4.120 -0.001 0.000 0.265 135 V C 1.539 177.485 176.094 -0.247 0.000 1.121 135 V CA 2.039 64.129 62.300 -0.349 0.000 1.142 135 V CB -1.150 30.427 31.823 -0.409 0.000 0.730 135 V HN 0.636 nan 8.190 nan 0.000 0.503 136 Q N 0.046 119.681 119.800 -0.275 0.000 2.360 136 Q HA 0.218 4.558 4.340 -0.001 0.000 0.202 136 Q C 0.118 175.973 176.000 -0.242 0.000 0.915 136 Q CA 0.120 55.792 55.803 -0.220 0.000 0.943 136 Q CB 0.287 28.902 28.738 -0.204 0.000 1.064 136 Q HN 0.676 nan 8.270 nan 0.000 0.511 137 Q N 0.264 119.877 119.800 -0.312 0.000 2.345 137 Q HA 0.217 4.556 4.340 -0.001 0.000 0.268 137 Q C -1.980 173.950 176.000 -0.118 0.000 1.054 137 Q CA -2.173 53.461 55.803 -0.282 0.000 0.835 137 Q CB 1.336 29.703 28.738 -0.618 0.000 1.339 137 Q HN -0.096 nan 8.270 nan 0.000 0.447 138 P HA -0.133 nan 4.420 nan 0.000 0.222 138 P C 0.143 177.470 177.300 0.045 0.000 1.147 138 P CA 1.302 64.407 63.100 0.008 0.000 0.790 138 P CB 0.383 32.098 31.700 0.024 0.000 0.780 139 D N -1.318 119.143 120.400 0.102 0.000 2.670 139 D HA 0.138 4.777 4.640 -0.001 0.000 0.255 139 D C 1.517 177.993 176.300 0.293 0.000 1.286 139 D CA -0.508 53.600 54.000 0.181 0.000 0.830 139 D CB -0.825 40.095 40.800 0.200 0.000 1.065 139 D HN 0.004 nan 8.370 nan 0.000 0.486 140 G N 0.282 109.189 108.800 0.178 0.000 2.408 140 G HA2 0.128 4.087 3.960 -0.001 0.000 0.215 140 G HA3 0.128 4.087 3.960 -0.001 0.000 0.215 140 G C 0.679 175.742 174.900 0.271 0.000 1.156 140 G CA 0.335 45.550 45.100 0.191 0.000 0.793 140 G HN 0.293 nan 8.290 nan 0.000 0.535 141 L N -0.480 120.868 121.223 0.208 0.000 2.323 141 L HA 0.770 5.109 4.340 -0.001 0.000 0.265 141 L C -0.607 176.296 176.870 0.055 0.000 1.012 141 L CA -1.193 53.780 54.840 0.221 0.000 0.820 141 L CB 2.472 44.573 42.059 0.070 0.000 1.334 141 L HN 0.034 nan 8.230 nan 0.000 0.427 142 A N 1.498 124.291 122.820 -0.045 0.000 2.375 142 A HA 0.738 5.057 4.320 -0.001 0.000 0.295 142 A C -1.195 176.215 177.584 -0.289 0.000 1.066 142 A CA -0.428 51.377 52.037 -0.386 0.000 0.722 142 A CB 1.548 20.064 19.000 -0.807 0.000 1.206 142 A HN 0.329 nan 8.150 nan 0.000 0.435 143 V N 3.226 122.807 119.914 -0.555 0.000 2.417 143 V HA 0.422 4.541 4.120 -0.001 0.000 0.291 143 V C -0.501 175.383 176.094 -0.351 0.000 1.024 143 V CA -0.569 61.425 62.300 -0.511 0.000 0.861 143 V CB 1.440 32.596 31.823 -1.113 0.000 0.985 143 V HN 0.817 nan 8.190 nan 0.000 0.436 144 L N 5.002 126.173 121.223 -0.087 0.000 2.265 144 L HA 0.796 5.136 4.340 -0.001 0.000 0.288 144 L C 0.550 177.473 176.870 0.088 0.000 1.058 144 L CA 0.393 55.218 54.840 -0.024 0.000 0.809 144 L CB 0.853 42.924 42.059 0.020 0.000 1.179 144 L HN 0.717 nan 8.230 nan 0.000 0.429 145 G N 6.280 115.159 108.800 0.131 0.000 2.372 145 G HA2 0.650 4.609 3.960 -0.001 0.000 0.323 145 G HA3 0.650 4.609 3.960 -0.001 0.000 0.323 145 G C -0.978 173.875 174.900 -0.078 0.000 1.152 145 G CA -0.428 44.782 45.100 0.184 0.000 0.906 145 G HN 0.595 nan 8.290 nan 0.000 0.460 146 I N 1.516 122.022 120.570 -0.106 0.000 2.499 146 I HA 0.315 4.485 4.170 -0.001 0.000 0.288 146 I C -0.866 175.149 176.117 -0.170 0.000 1.048 146 I CA -0.659 60.539 61.300 -0.170 0.000 1.062 146 I CB 2.122 40.096 38.000 -0.044 0.000 1.238 146 I HN 0.245 nan 8.210 nan 0.000 0.426 147 F N 5.903 125.825 119.950 -0.046 0.000 2.389 147 F HA 0.424 4.951 4.527 0.001 0.000 0.337 147 F C -0.080 175.672 175.800 -0.080 0.000 1.112 147 F CA -0.466 57.427 58.000 -0.178 0.000 1.192 147 F CB 0.647 39.191 39.000 -0.760 0.000 1.185 147 F HN 0.134 nan 8.300 nan 0.000 0.552 148 L N 3.190 124.564 121.223 0.252 0.000 2.333 148 L HA 0.437 4.777 4.340 -0.001 0.000 0.280 148 L C -0.296 176.719 176.870 0.242 0.000 1.004 148 L CA -0.731 54.236 54.840 0.211 0.000 0.820 148 L CB 1.665 43.848 42.059 0.207 0.000 1.247 148 L HN 0.598 nan 8.230 nan 0.000 0.416 149 K N 2.144 122.668 120.400 0.206 0.000 2.267 149 K HA 0.793 5.112 4.320 -0.001 0.000 0.246 149 K C -1.163 175.496 176.600 0.098 0.000 0.954 149 K CA -0.875 55.539 56.287 0.212 0.000 0.824 149 K CB 2.013 34.662 32.500 0.249 0.000 1.167 149 K HN 0.183 nan 8.250 nan 0.000 0.431 150 V N 1.962 121.910 119.914 0.057 0.000 2.488 150 V HA 0.484 4.603 4.120 -0.001 0.000 0.277 150 V C 0.651 176.755 176.094 0.018 0.000 1.046 150 V CA 0.770 63.080 62.300 0.016 0.000 0.986 150 V CB 0.316 32.136 31.823 -0.005 0.000 0.989 150 V HN 1.108 nan 8.190 nan 0.000 0.475 151 G N 3.502 112.309 108.800 0.011 0.000 2.825 151 G HA2 0.213 4.172 3.960 -0.001 0.000 0.100 151 G HA3 0.213 4.172 3.960 -0.001 0.000 0.100 151 G C -0.252 174.653 174.900 0.009 0.000 1.195 151 G CA -0.124 44.983 45.100 0.013 0.000 1.317 151 G HN 0.548 nan 8.290 nan 0.000 0.632 152 S N 0.487 116.196 115.700 0.015 0.000 2.589 152 S HA 0.581 5.051 4.470 -0.001 0.000 0.265 152 S C 0.711 175.321 174.600 0.015 0.000 1.342 152 S CA 0.280 58.488 58.200 0.014 0.000 1.005 152 S CB 1.096 64.306 63.200 0.017 0.000 0.909 152 S HN 1.204 nan 8.310 nan 0.000 0.555 153 A N 1.527 124.356 122.820 0.015 0.000 2.351 153 A HA 0.508 4.827 4.320 -0.001 0.000 0.257 153 A C 0.002 177.607 177.584 0.036 0.000 1.087 153 A CA -0.309 51.740 52.037 0.020 0.000 0.798 153 A CB 0.171 19.182 19.000 0.018 0.000 1.033 153 A HN 0.545 nan 8.150 nan 0.000 0.488 154 K N 2.498 122.928 120.400 0.050 0.000 2.292 154 K HA 0.452 4.772 4.320 -0.001 0.000 0.270 154 K C -2.285 174.367 176.600 0.088 0.000 1.062 154 K CA -2.237 54.094 56.287 0.073 0.000 0.916 154 K CB 1.018 33.576 32.500 0.098 0.000 1.166 154 K HN 0.283 nan 8.250 nan 0.000 0.458 155 P HA -0.164 nan 4.420 nan 0.000 0.216 155 P C 0.908 178.278 177.300 0.117 0.000 1.157 155 P CA 1.406 64.553 63.100 0.079 0.000 0.880 155 P CB 0.225 31.958 31.700 0.055 0.000 0.791 156 G N -0.869 108.006 108.800 0.126 0.000 2.535 156 G HA2 -0.196 3.764 3.960 -0.001 0.000 0.218 156 G HA3 -0.196 3.764 3.960 -0.001 0.000 0.218 156 G C 1.295 176.405 174.900 0.349 0.000 1.122 156 G CA 0.264 45.468 45.100 0.174 0.000 0.769 156 G HN 0.254 nan 8.290 nan 0.000 0.549 157 L N -0.481 120.920 121.223 0.296 0.000 2.477 157 L HA 0.320 4.660 4.340 -0.001 0.000 0.220 157 L C 2.452 179.483 176.870 0.268 0.000 1.106 157 L CA 0.958 56.001 54.840 0.339 0.000 0.851 157 L CB -0.004 42.208 42.059 0.255 0.000 0.994 157 L HN 0.138 nan 8.230 nan 0.000 0.462 158 Q N 0.631 120.556 119.800 0.208 0.000 2.112 158 Q HA -0.294 4.046 4.340 -0.001 0.000 0.206 158 Q C 2.256 178.359 176.000 0.172 0.000 0.987 158 Q CA 2.161 58.054 55.803 0.150 0.000 0.858 158 Q CB -0.258 28.548 28.738 0.113 0.000 0.905 158 Q HN 0.542 nan 8.270 nan 0.000 0.420 159 K N -1.065 119.495 120.400 0.267 0.000 2.147 159 K HA -0.109 4.210 4.320 -0.001 0.000 0.205 159 K C 1.752 178.545 176.600 0.321 0.000 1.049 159 K CA 1.312 57.778 56.287 0.299 0.000 0.936 159 K CB 0.066 32.808 32.500 0.403 0.000 0.722 159 K HN 0.139 nan 8.250 nan 0.000 0.446 160 V N 0.962 121.029 119.914 0.255 0.000 2.323 160 V HA -0.218 3.901 4.120 -0.001 0.000 0.244 160 V C 2.335 178.323 176.094 -0.177 0.000 1.041 160 V CA 1.730 64.016 62.300 -0.023 0.000 1.025 160 V CB -0.291 31.532 31.823 -0.001 0.000 0.656 160 V HN 0.364 nan 8.190 nan 0.000 0.451 161 V N -1.410 118.467 119.914 -0.061 0.000 2.427 161 V HA -0.198 3.921 4.120 -0.001 0.000 0.248 161 V C 2.013 178.044 176.094 -0.106 0.000 1.051 161 V CA 2.220 64.459 62.300 -0.102 0.000 1.048 161 V CB -0.939 30.897 31.823 0.022 0.000 0.666 161 V HN 0.445 nan 8.190 nan 0.000 0.456 162 D N 0.279 120.658 120.400 -0.035 0.000 2.264 162 D HA -0.061 4.578 4.640 -0.001 0.000 0.208 162 D C 2.021 178.290 176.300 -0.052 0.000 0.966 162 D CA 1.501 55.486 54.000 -0.025 0.000 0.864 162 D CB 0.305 41.118 40.800 0.022 0.000 0.933 162 D HN 0.478 nan 8.370 nan 0.000 0.499 163 V N 0.594 120.459 119.914 -0.081 0.000 3.608 163 V HA 0.021 4.140 4.120 -0.001 0.000 0.269 163 V C 2.012 177.974 176.094 -0.220 0.000 1.245 163 V CA 0.261 62.498 62.300 -0.105 0.000 1.138 163 V CB -0.167 31.632 31.823 -0.040 0.000 0.841 163 V HN 0.127 nan 8.190 nan 0.000 0.451 164 L N -0.412 120.626 121.223 -0.308 0.000 2.187 164 L HA -0.162 4.177 4.340 -0.001 0.000 0.213 164 L C 2.322 179.054 176.870 -0.230 0.000 1.100 164 L CA 1.690 56.303 54.840 -0.379 0.000 0.765 164 L CB -0.726 41.057 42.059 -0.460 0.000 0.904 164 L HN 0.363 nan 8.230 nan 0.000 0.437 165 D N 0.208 120.514 120.400 -0.157 0.000 2.133 165 D HA -0.162 4.477 4.640 -0.001 0.000 0.195 165 D C 2.214 178.457 176.300 -0.094 0.000 0.997 165 D CA 1.916 55.853 54.000 -0.104 0.000 0.840 165 D CB 0.135 40.891 40.800 -0.073 0.000 0.947 165 D HN 0.391 nan 8.370 nan 0.000 0.452 166 S N 0.079 115.720 115.700 -0.098 0.000 2.607 166 S HA -0.036 4.433 4.470 -0.001 0.000 0.224 166 S C 1.554 176.099 174.600 -0.091 0.000 0.969 166 S CA -0.043 58.109 58.200 -0.080 0.000 0.927 166 S CB -0.419 62.743 63.200 -0.063 0.000 0.772 166 S HN 0.469 nan 8.310 nan 0.000 0.533 167 I N -2.626 117.869 120.570 -0.124 0.000 3.083 167 I HA 0.490 4.659 4.170 -0.001 0.000 0.336 167 I C 0.989 177.045 176.117 -0.101 0.000 1.497 167 I CA -0.739 60.492 61.300 -0.115 0.000 0.936 167 I CB 0.451 38.359 38.000 -0.153 0.000 1.671 167 I HN -0.053 nan 8.210 nan 0.000 0.535 168 K N 1.796 122.146 120.400 -0.083 0.000 2.147 168 K HA -0.046 4.273 4.320 -0.001 0.000 0.205 168 K C 0.681 177.261 176.600 -0.033 0.000 1.049 168 K CA 1.807 58.057 56.287 -0.062 0.000 0.936 168 K CB 0.093 32.563 32.500 -0.050 0.000 0.722 168 K HN 0.690 nan 8.250 nan 0.000 0.446 169 T N -1.313 113.224 114.554 -0.029 0.000 2.918 169 T HA 0.239 4.589 4.350 -0.001 0.000 0.286 169 T C -0.579 174.112 174.700 -0.014 0.000 1.026 169 T CA -1.091 61.000 62.100 -0.014 0.000 1.031 169 T CB 1.933 70.792 68.868 -0.014 0.000 1.046 169 T HN 0.055 nan 8.240 nan 0.000 0.479 170 K N 0.435 120.832 120.400 -0.006 0.000 2.511 170 K HA 0.294 4.613 4.320 -0.001 0.000 0.280 170 K C 1.401 177.985 176.600 -0.027 0.000 1.008 170 K CA 1.384 57.660 56.287 -0.018 0.000 1.050 170 K CB -0.638 31.843 32.500 -0.032 0.000 0.889 170 K HN 1.094 nan 8.250 nan 0.000 0.484 171 G N 3.176 111.959 108.800 -0.029 0.000 2.254 171 G HA2 -0.189 3.771 3.960 -0.001 0.000 0.225 171 G HA3 -0.189 3.771 3.960 -0.001 0.000 0.225 171 G C -0.420 174.462 174.900 -0.029 0.000 1.003 171 G CA -0.321 44.762 45.100 -0.028 0.000 0.622 171 G HN 0.528 nan 8.290 nan 0.000 0.507 172 K N 1.657 122.038 120.400 -0.032 0.000 2.379 172 K HA 0.650 4.970 4.320 -0.001 0.000 0.284 172 K C -0.053 176.518 176.600 -0.048 0.000 1.044 172 K CA 0.238 56.501 56.287 -0.039 0.000 0.974 172 K CB 1.337 33.810 32.500 -0.046 0.000 0.962 172 K HN 0.252 nan 8.250 nan 0.000 0.474 173 S N 0.406 116.078 115.700 -0.047 0.000 2.599 173 S HA 0.839 5.309 4.470 -0.001 0.000 0.294 173 S C -1.176 173.395 174.600 -0.049 0.000 1.094 173 S CA -0.798 57.370 58.200 -0.053 0.000 0.931 173 S CB 2.071 65.246 63.200 -0.041 0.000 1.093 173 S HN 0.645 nan 8.310 nan 0.000 0.488 174 A N 1.402 124.191 122.820 -0.051 0.000 2.547 174 A HA 0.609 4.928 4.320 -0.001 0.000 0.297 174 A C -1.504 176.089 177.584 0.016 0.000 1.056 174 A CA -0.815 51.209 52.037 -0.021 0.000 0.688 174 A CB 0.835 19.818 19.000 -0.029 0.000 1.282 174 A HN 0.677 nan 8.150 nan 0.000 0.400 175 D N 0.662 121.081 120.400 0.031 0.000 2.455 175 D HA 0.249 4.888 4.640 -0.001 0.000 0.241 175 D C -1.174 175.208 176.300 0.136 0.000 1.138 175 D CA 1.385 55.413 54.000 0.047 0.000 0.877 175 D CB 0.587 41.398 40.800 0.017 0.000 1.187 175 D HN 0.338 nan 8.370 nan 0.000 0.451 176 F N 2.139 122.031 119.950 -0.095 0.000 2.710 176 F HA 0.086 4.612 4.527 -0.001 0.000 0.345 176 F C 0.022 175.772 175.800 -0.084 0.000 1.362 176 F CA -0.575 57.366 58.000 -0.098 0.000 1.175 176 F CB 0.509 39.412 39.000 -0.162 0.000 1.561 176 F HN 0.061 nan 8.300 nan 0.000 0.593 177 T N -1.004 113.448 114.554 -0.170 0.000 2.902 177 T HA 0.316 4.665 4.350 -0.001 0.000 0.280 177 T C 0.506 175.095 174.700 -0.186 0.000 0.992 177 T CA -0.479 61.535 62.100 -0.144 0.000 1.015 177 T CB 1.321 70.142 68.868 -0.079 0.000 1.044 177 T HN 0.439 nan 8.240 nan 0.000 0.520 178 N N -0.814 117.828 118.700 -0.097 0.000 2.776 178 N HA -0.175 4.564 4.740 -0.001 0.000 0.250 178 N C -0.887 174.589 175.510 -0.057 0.000 1.112 178 N CA 0.462 53.471 53.050 -0.068 0.000 0.733 178 N CB -1.557 36.884 38.487 -0.076 0.000 1.097 178 N HN 0.737 nan 8.380 nan 0.000 0.558 179 F N 2.019 121.866 119.950 -0.171 0.000 2.410 179 F HA 0.314 4.840 4.527 -0.002 0.000 0.349 179 F C 0.318 176.209 175.800 0.152 0.000 1.117 179 F CA -0.933 57.031 58.000 -0.060 0.000 1.104 179 F CB 0.772 39.749 39.000 -0.038 0.000 1.122 179 F HN -0.130 nan 8.300 nan 0.000 0.483 180 D N 8.794 128.802 120.400 -0.653 0.000 2.396 180 D HA 0.223 4.862 4.640 -0.001 0.000 0.225 180 D C -1.718 174.275 176.300 -0.511 0.000 1.121 180 D CA -2.163 51.619 54.000 -0.363 0.000 0.853 180 D CB 1.767 42.434 40.800 -0.222 0.000 1.043 180 D HN 0.336 nan 8.370 nan 0.000 0.500 181 P HA -0.074 nan 4.420 nan 0.000 0.228 181 P C 1.055 178.390 177.300 0.059 0.000 1.151 181 P CA 0.345 63.477 63.100 0.052 0.000 0.770 181 P CB 0.449 32.141 31.700 -0.013 0.000 0.786 182 R N -0.146 120.397 120.500 0.073 0.000 2.193 182 R HA -0.008 4.332 4.340 -0.001 0.000 0.229 182 R C 2.415 178.737 176.300 0.036 0.000 1.110 182 R CA 1.244 57.405 56.100 0.102 0.000 0.988 182 R CB -0.890 29.454 30.300 0.075 0.000 0.871 182 R HN 0.235 nan 8.270 nan 0.000 0.458 183 G N 0.061 108.850 108.800 -0.019 0.000 2.848 183 G HA2 -0.071 3.888 3.960 -0.001 0.000 0.208 183 G HA3 -0.071 3.888 3.960 -0.001 0.000 0.208 183 G C 1.078 176.023 174.900 0.074 0.000 1.152 183 G CA 0.086 45.191 45.100 0.009 0.000 0.789 183 G HN 0.175 nan 8.290 nan 0.000 0.531 184 L N -0.180 121.094 121.223 0.085 0.000 2.693 184 L HA 0.394 4.734 4.340 -0.001 0.000 0.235 184 L C 0.505 177.417 176.870 0.068 0.000 1.127 184 L CA -0.178 54.725 54.840 0.106 0.000 0.914 184 L CB 0.188 42.293 42.059 0.077 0.000 1.193 184 L HN 0.052 nan 8.230 nan 0.000 0.502 185 L N 1.686 122.943 121.223 0.057 0.000 2.375 185 L HA 0.353 4.693 4.340 -0.001 0.000 0.271 185 L C -1.828 175.056 176.870 0.024 0.000 1.107 185 L CA -1.728 53.134 54.840 0.036 0.000 0.806 185 L CB 0.629 42.706 42.059 0.029 0.000 1.146 185 L HN -0.149 nan 8.230 nan 0.000 0.447 186 P HA 0.083 nan 4.420 nan 0.000 0.279 186 P C 0.139 177.431 177.300 -0.014 0.000 1.282 186 P CA -0.453 62.649 63.100 0.002 0.000 0.788 186 P CB 1.106 32.802 31.700 -0.007 0.000 1.139 187 E N -0.157 120.031 120.200 -0.020 0.000 2.028 187 E HA -0.080 4.270 4.350 -0.001 0.000 0.191 187 E C 0.687 177.259 176.600 -0.046 0.000 0.988 187 E CA 0.737 57.119 56.400 -0.029 0.000 0.799 187 E CB -0.130 29.553 29.700 -0.029 0.000 0.755 187 E HN 0.389 nan 8.360 nan 0.000 0.447 188 S N -0.613 115.048 115.700 -0.064 0.000 2.585 188 S HA 0.251 4.721 4.470 -0.001 0.000 0.277 188 S C 0.397 174.947 174.600 -0.083 0.000 1.241 188 S CA -0.659 57.487 58.200 -0.089 0.000 1.041 188 S CB 0.972 64.088 63.200 -0.140 0.000 0.987 188 S HN 0.305 nan 8.310 nan 0.000 0.512 189 L N 2.650 123.832 121.223 -0.068 0.000 2.818 189 L HA 0.309 4.649 4.340 -0.001 0.000 0.243 189 L C -0.150 176.734 176.870 0.022 0.000 1.185 189 L CA -0.288 54.541 54.840 -0.019 0.000 0.988 189 L CB -0.004 42.054 42.059 -0.001 0.000 1.292 189 L HN 0.557 nan 8.230 nan 0.000 0.519 190 D N 1.158 121.480 120.400 -0.131 0.000 2.423 190 D HA 0.201 4.840 4.640 -0.001 0.000 0.238 190 D C -0.448 175.747 176.300 -0.174 0.000 1.142 190 D CA 0.779 54.630 54.000 -0.249 0.000 0.884 190 D CB 0.757 41.194 40.800 -0.604 0.000 1.199 190 D HN 0.102 nan 8.370 nan 0.000 0.438 191 Y N -1.708 118.556 120.300 -0.060 0.000 2.670 191 Y HA 0.603 5.153 4.550 -0.001 0.000 0.334 191 Y C -1.552 174.394 175.900 0.077 0.000 1.185 191 Y CA -1.467 56.609 58.100 -0.040 0.000 1.053 191 Y CB 0.988 39.455 38.460 0.011 0.000 1.298 191 Y HN 0.241 nan 8.280 nan 0.000 0.459 192 W N 0.743 122.350 121.300 0.512 0.000 2.639 192 W HA 0.656 5.314 4.660 -0.003 0.000 0.347 192 W C -0.763 176.019 176.519 0.439 0.000 1.067 192 W CA -0.724 56.850 57.345 0.382 0.000 1.218 192 W CB 2.350 31.986 29.460 0.294 0.000 1.393 192 W HN 0.731 nan 8.180 nan 0.000 0.557 193 T N 2.396 117.318 114.554 0.613 0.000 2.923 193 T HA 0.653 5.002 4.350 -0.001 0.000 0.311 193 T C -1.777 173.192 174.700 0.449 0.000 1.183 193 T CA -0.226 62.143 62.100 0.448 0.000 1.020 193 T CB 1.367 70.426 68.868 0.318 0.000 1.165 193 T HN 0.323 nan 8.240 nan 0.000 0.482 194 Y N 1.759 122.191 120.300 0.220 0.000 2.641 194 Y HA 0.755 5.304 4.550 -0.001 0.000 0.333 194 Y C -3.293 172.736 175.900 0.215 0.000 1.174 194 Y CA -2.455 55.755 58.100 0.184 0.000 1.057 194 Y CB 0.647 39.201 38.460 0.158 0.000 1.322 194 Y HN 0.399 nan 8.280 nan 0.000 0.457 195 P HA 0.506 nan 4.420 nan 0.000 0.286 195 P C -0.471 176.893 177.300 0.107 0.000 1.269 195 P CA 0.400 63.528 63.100 0.046 0.000 0.787 195 P CB 1.968 33.730 31.700 0.103 0.000 0.920 196 G N 1.736 110.597 108.800 0.102 0.000 3.003 196 G HA2 0.657 4.617 3.960 -0.001 0.000 0.243 196 G HA3 0.657 4.617 3.960 -0.001 0.000 0.243 196 G C -0.928 174.142 174.900 0.283 0.000 1.176 196 G CA -0.384 44.892 45.100 0.294 0.000 0.812 196 G HN 0.645 nan 8.290 nan 0.000 0.584 197 S N -1.564 114.382 115.700 0.409 0.000 2.732 197 S HA 0.732 5.201 4.470 -0.001 0.000 0.293 197 S C -0.574 174.254 174.600 0.379 0.000 1.159 197 S CA -0.773 57.593 58.200 0.277 0.000 0.847 197 S CB 1.015 64.317 63.200 0.171 0.000 1.169 197 S HN 0.593 nan 8.310 nan 0.000 0.501 198 L N 1.348 122.686 121.223 0.192 0.000 2.452 198 L HA 0.310 4.650 4.340 -0.001 0.000 0.267 198 L C 1.676 178.663 176.870 0.195 0.000 1.188 198 L CA -0.001 54.953 54.840 0.192 0.000 0.821 198 L CB 0.827 42.908 42.059 0.036 0.000 1.102 198 L HN 1.098 nan 8.230 nan 0.000 0.470 199 T N -3.768 110.943 114.554 0.261 0.000 3.086 199 T HA 0.078 4.428 4.350 -0.001 0.000 0.250 199 T C 0.507 175.299 174.700 0.155 0.000 1.074 199 T CA 0.148 62.386 62.100 0.230 0.000 0.988 199 T CB -0.216 68.814 68.868 0.269 0.000 0.988 199 T HN 0.736 nan 8.240 nan 0.000 0.530 200 T N -1.139 113.333 114.554 -0.135 0.000 2.901 200 T HA 0.660 5.009 4.350 -0.001 0.000 0.293 200 T C -3.379 170.646 174.700 -1.125 0.000 1.084 200 T CA -2.401 59.248 62.100 -0.751 0.000 1.008 200 T CB 1.776 70.297 68.868 -0.578 0.000 1.170 200 T HN -0.230 nan 8.240 nan 0.000 0.509 201 P HA 0.156 nan 4.420 nan 0.000 0.267 201 P C -1.643 174.964 177.300 -1.154 0.000 1.200 201 P CA -1.124 60.793 63.100 -1.972 0.000 0.772 201 P CB 0.115 30.013 31.700 -3.002 0.000 0.855 202 P HA 0.016 nan 4.420 nan 0.000 0.242 202 P C 0.201 177.188 177.300 -0.521 0.000 1.197 202 P CA 0.459 63.091 63.100 -0.780 0.000 0.765 202 P CB -0.085 31.471 31.700 -0.241 0.000 0.936 203 L N -2.794 118.153 121.223 -0.460 0.000 3.843 203 L HA -0.198 4.142 4.340 -0.001 0.000 0.411 203 L C 0.353 177.174 176.870 -0.083 0.000 1.205 203 L CA -0.003 54.703 54.840 -0.223 0.000 0.945 203 L CB -2.378 39.565 42.059 -0.194 0.000 1.929 203 L HN 0.074 nan 8.230 nan 0.000 0.934 204 L N 0.832 122.006 121.223 -0.083 0.000 2.490 204 L HA 0.020 4.359 4.340 -0.001 0.000 0.274 204 L C 1.255 178.125 176.870 -0.001 0.000 1.201 204 L CA 0.410 55.226 54.840 -0.039 0.000 0.869 204 L CB 0.222 42.242 42.059 -0.064 0.000 1.123 204 L HN 0.172 nan 8.230 nan 0.000 0.484 205 E N 2.644 122.852 120.200 0.013 0.000 2.110 205 E HA 0.075 4.425 4.350 -0.001 0.000 0.300 205 E C 0.154 176.763 176.600 0.016 0.000 1.278 205 E CA -0.242 56.183 56.400 0.041 0.000 1.365 205 E CB 0.049 29.781 29.700 0.053 0.000 1.283 205 E HN 0.703 nan 8.360 nan 0.000 0.490 206 C N -1.161 118.137 119.300 -0.004 0.000 3.098 206 C HA 0.433 4.892 4.460 -0.001 0.000 0.265 206 C C 0.326 175.293 174.990 -0.038 0.000 1.572 206 C CA -0.690 58.310 59.018 -0.029 0.000 1.788 206 C CB -1.089 26.608 27.740 -0.073 0.000 2.982 206 C HN 0.136 nan 8.230 nan 0.000 0.532 207 V N 1.562 121.440 119.914 -0.060 0.000 2.495 207 V HA 0.500 4.620 4.120 -0.001 0.000 0.298 207 V C 0.077 176.024 176.094 -0.244 0.000 1.031 207 V CA 0.221 62.395 62.300 -0.210 0.000 0.871 207 V CB 1.825 33.401 31.823 -0.412 0.000 0.988 207 V HN 0.428 nan 8.190 nan 0.000 0.432 208 T N 4.226 118.598 114.554 -0.304 0.000 2.733 208 T HA 0.333 4.682 4.350 -0.001 0.000 0.294 208 T C -0.605 173.842 174.700 -0.423 0.000 0.956 208 T CA -0.030 61.909 62.100 -0.268 0.000 0.987 208 T CB 0.180 68.908 68.868 -0.234 0.000 0.920 208 T HN 0.564 nan 8.240 nan 0.000 0.470 209 W N 3.597 124.661 121.300 -0.394 0.000 2.315 209 W HA 0.580 5.239 4.660 -0.001 0.000 0.316 209 W C -0.012 176.364 176.519 -0.238 0.000 1.211 209 W CA -0.749 56.368 57.345 -0.380 0.000 1.201 209 W CB 0.607 29.683 29.460 -0.639 0.000 1.184 209 W HN 0.443 nan 8.180 nan 0.000 0.544 210 I N 4.663 125.257 120.570 0.041 0.000 2.493 210 I HA 0.201 4.371 4.170 -0.001 0.000 0.279 210 I C -0.874 175.298 176.117 0.092 0.000 1.045 210 I CA -0.865 60.421 61.300 -0.022 0.000 1.106 210 I CB 0.891 38.712 38.000 -0.298 0.000 1.216 210 I HN -0.085 nan 8.210 nan 0.000 0.459 211 V N 6.869 126.916 119.914 0.221 0.000 2.370 211 V HA 0.380 4.500 4.120 -0.001 0.000 0.283 211 V C 0.364 176.608 176.094 0.251 0.000 1.023 211 V CA -0.593 61.807 62.300 0.166 0.000 0.857 211 V CB 1.688 33.592 31.823 0.135 0.000 0.985 211 V HN 0.495 nan 8.190 nan 0.000 0.443 212 L N 4.388 125.655 121.223 0.073 0.000 2.426 212 L HA 0.282 4.622 4.340 -0.001 0.000 0.271 212 L C 1.686 178.577 176.870 0.036 0.000 1.169 212 L CA -0.037 54.823 54.840 0.034 0.000 0.836 212 L CB 0.530 42.577 42.059 -0.021 0.000 1.112 212 L HN 0.707 nan 8.230 nan 0.000 0.465 213 K N 2.319 122.581 120.400 -0.231 0.000 2.103 213 K HA -0.077 4.242 4.320 -0.001 0.000 0.204 213 K C 0.649 177.204 176.600 -0.075 0.000 1.052 213 K CA 0.893 56.952 56.287 -0.380 0.000 0.945 213 K CB 0.265 32.156 32.500 -1.016 0.000 0.722 213 K HN 0.626 nan 8.250 nan 0.000 0.443 214 E N 2.530 122.665 120.200 -0.108 0.000 2.152 214 E HA 0.156 4.506 4.350 -0.001 0.000 0.285 214 E C -2.385 174.233 176.600 0.029 0.000 1.043 214 E CA -2.520 53.857 56.400 -0.038 0.000 0.839 214 E CB 1.044 30.698 29.700 -0.078 0.000 1.069 214 E HN 0.144 nan 8.360 nan 0.000 0.399 215 P HA 0.180 nan 4.420 nan 0.000 0.279 215 P C -0.247 177.093 177.300 0.067 0.000 1.252 215 P CA -0.374 62.766 63.100 0.066 0.000 0.811 215 P CB 0.941 32.654 31.700 0.020 0.000 1.035 216 I N -1.933 118.685 120.570 0.081 0.000 2.488 216 I HA 0.509 4.678 4.170 -0.001 0.000 0.299 216 I C 0.197 176.369 176.117 0.091 0.000 0.984 216 I CA -0.754 60.594 61.300 0.080 0.000 1.250 216 I CB 1.579 39.635 38.000 0.093 0.000 1.389 216 I HN 0.153 nan 8.210 nan 0.000 0.488 217 S N 4.562 120.306 115.700 0.073 0.000 2.480 217 S HA 0.691 5.160 4.470 -0.001 0.000 0.286 217 S C -0.428 174.203 174.600 0.051 0.000 1.180 217 S CA -0.537 57.701 58.200 0.064 0.000 1.075 217 S CB 0.915 64.145 63.200 0.049 0.000 0.996 217 S HN 0.721 nan 8.310 nan 0.000 0.487 218 V N 2.635 122.568 119.914 0.032 0.000 2.876 218 V HA 0.858 4.978 4.120 -0.001 0.000 0.312 218 V C 0.032 176.111 176.094 -0.025 0.000 1.085 218 V CA -0.903 61.396 62.300 -0.001 0.000 0.945 218 V CB 1.347 33.146 31.823 -0.040 0.000 1.017 218 V HN 0.935 nan 8.190 nan 0.000 0.428 219 S N 1.587 117.267 115.700 -0.034 0.000 2.603 219 S HA 0.277 4.747 4.470 -0.001 0.000 0.268 219 S C 1.417 175.977 174.600 -0.068 0.000 1.317 219 S CA 0.433 58.611 58.200 -0.037 0.000 1.012 219 S CB 1.308 64.494 63.200 -0.024 0.000 0.926 219 S HN 1.546 nan 8.310 nan 0.000 0.539 220 S N 0.484 116.152 115.700 -0.053 0.000 2.374 220 S HA -0.239 4.230 4.470 -0.001 0.000 0.227 220 S C 1.749 176.302 174.600 -0.078 0.000 1.037 220 S CA 1.883 60.045 58.200 -0.063 0.000 1.024 220 S CB -0.849 62.329 63.200 -0.038 0.000 0.861 220 S HN 0.892 nan 8.310 nan 0.000 0.456 221 E N 0.044 120.208 120.200 -0.059 0.000 2.118 221 E HA -0.218 4.131 4.350 -0.001 0.000 0.195 221 E C 2.229 178.782 176.600 -0.078 0.000 0.992 221 E CA 1.429 57.796 56.400 -0.054 0.000 0.804 221 E CB -0.177 29.503 29.700 -0.033 0.000 0.741 221 E HN 0.697 nan 8.360 nan 0.000 0.458 222 Q N -0.195 119.545 119.800 -0.100 0.000 2.020 222 Q HA -0.111 4.228 4.340 -0.001 0.000 0.198 222 Q C 2.405 178.229 176.000 -0.293 0.000 0.974 222 Q CA 1.600 57.324 55.803 -0.131 0.000 0.829 222 Q CB 0.097 28.770 28.738 -0.108 0.000 0.894 222 Q HN 0.230 nan 8.270 nan 0.000 0.433 223 V N 1.195 120.860 119.914 -0.416 0.000 2.407 223 V HA -0.239 3.881 4.120 -0.001 0.000 0.248 223 V C 2.190 178.027 176.094 -0.427 0.000 1.055 223 V CA 1.132 63.017 62.300 -0.691 0.000 1.049 223 V CB -0.519 31.039 31.823 -0.441 0.000 0.662 223 V HN 0.284 nan 8.190 nan 0.000 0.455 224 L N 0.146 121.244 121.223 -0.209 0.000 2.079 224 L HA -0.180 4.160 4.340 -0.001 0.000 0.210 224 L C 2.337 179.166 176.870 -0.069 0.000 1.081 224 L CA 1.861 56.640 54.840 -0.101 0.000 0.752 224 L CB -0.847 41.174 42.059 -0.063 0.000 0.896 224 L HN 0.293 nan 8.230 nan 0.000 0.433 225 K N -2.007 118.356 120.400 -0.062 0.000 2.283 225 K HA -0.134 4.185 4.320 -0.001 0.000 0.202 225 K C 1.920 178.516 176.600 -0.006 0.000 1.048 225 K CA 0.782 57.054 56.287 -0.026 0.000 0.948 225 K CB -0.155 32.329 32.500 -0.027 0.000 0.742 225 K HN 0.130 nan 8.250 nan 0.000 0.458 226 F N 1.323 121.024 119.950 -0.415 0.000 2.171 226 F HA -0.092 4.437 4.527 0.002 0.000 0.300 226 F C 1.790 177.330 175.800 -0.432 0.000 1.090 226 F CA 1.135 58.699 58.000 -0.726 0.000 1.293 226 F CB -0.375 37.798 39.000 -1.379 0.000 1.013 226 F HN -0.089 nan 8.300 nan 0.000 0.486 227 R N 0.231 120.734 120.500 0.004 0.000 2.339 227 R HA -0.051 4.289 4.340 -0.001 0.000 0.199 227 R C 1.325 177.692 176.300 0.111 0.000 1.018 227 R CA 0.452 56.660 56.100 0.179 0.000 1.036 227 R CB -0.265 30.132 30.300 0.161 0.000 0.899 227 R HN 0.286 nan 8.270 nan 0.000 0.473 228 K N 0.268 120.692 120.400 0.041 0.000 2.374 228 K HA 0.172 4.492 4.320 -0.001 0.000 0.196 228 K C 0.241 176.843 176.600 0.004 0.000 1.023 228 K CA -0.001 56.295 56.287 0.014 0.000 1.103 228 K CB 0.460 32.950 32.500 -0.017 0.000 0.848 228 K HN 0.065 nan 8.250 nan 0.000 0.528 229 L N 1.628 122.866 121.223 0.026 0.000 2.466 229 L HA 0.140 4.479 4.340 -0.001 0.000 0.257 229 L C 0.130 176.993 176.870 -0.012 0.000 1.189 229 L CA -0.484 54.365 54.840 0.015 0.000 0.813 229 L CB 0.327 42.440 42.059 0.090 0.000 1.118 229 L HN 0.092 nan 8.230 nan 0.000 0.471 230 N N -0.075 118.606 118.700 -0.032 0.000 2.292 230 N HA 0.297 5.037 4.740 -0.001 0.000 0.303 230 N C 0.180 175.672 175.510 -0.029 0.000 1.140 230 N CA -0.610 52.412 53.050 -0.046 0.000 0.788 230 N CB 1.729 40.221 38.487 0.009 0.000 1.361 230 N HN 0.339 nan 8.380 nan 0.000 0.489 231 F N 0.435 120.407 119.950 0.038 0.000 2.234 231 F HA 0.006 4.533 4.527 -0.001 0.000 0.296 231 F C 1.554 177.320 175.800 -0.058 0.000 1.089 231 F CA 0.308 58.305 58.000 -0.005 0.000 1.343 231 F CB -0.183 38.817 39.000 0.000 0.000 1.040 231 F HN 0.456 nan 8.300 nan 0.000 0.498 232 N N 0.841 119.633 118.700 0.154 0.000 2.444 232 N HA 0.163 4.902 4.740 -0.001 0.000 0.255 232 N C 0.388 175.907 175.510 0.015 0.000 1.255 232 N CA 0.315 53.393 53.050 0.046 0.000 0.933 232 N CB 0.741 39.250 38.487 0.037 0.000 1.143 232 N HN 0.105 nan 8.380 nan 0.000 0.453 233 G N -0.569 108.223 108.800 -0.012 0.000 2.504 233 G HA2 0.139 4.099 3.960 -0.001 0.000 0.288 233 G HA3 0.139 4.099 3.960 -0.001 0.000 0.288 233 G C -0.456 174.437 174.900 -0.012 0.000 1.182 233 G CA -0.602 44.487 45.100 -0.017 0.000 0.894 233 G HN 0.770 nan 8.290 nan 0.000 0.521 234 E N -0.411 119.781 120.200 -0.014 0.000 2.480 234 E HA 0.346 4.696 4.350 -0.001 0.000 0.258 234 E C 0.987 177.580 176.600 -0.011 0.000 0.984 234 E CA 0.896 57.289 56.400 -0.012 0.000 0.930 234 E CB -0.058 29.633 29.700 -0.014 0.000 0.936 234 E HN 1.179 nan 8.360 nan 0.000 0.466 235 G N 3.696 112.491 108.800 -0.008 0.000 2.370 235 G HA2 -0.240 3.719 3.960 -0.001 0.000 0.268 235 G HA3 -0.240 3.719 3.960 -0.001 0.000 0.268 235 G C -0.394 174.501 174.900 -0.008 0.000 1.122 235 G CA 0.325 45.421 45.100 -0.007 0.000 0.963 235 G HN 0.580 nan 8.290 nan 0.000 0.500 236 E N -1.035 119.162 120.200 -0.005 0.000 2.437 236 E HA 0.425 4.775 4.350 -0.001 0.000 0.280 236 E C -2.826 173.775 176.600 0.002 0.000 1.044 236 E CA -2.066 54.330 56.400 -0.006 0.000 0.826 236 E CB 1.509 31.201 29.700 -0.013 0.000 1.358 236 E HN 0.066 nan 8.360 nan 0.000 0.459 237 P HA -0.059 nan 4.420 nan 0.000 0.261 237 P C -0.922 176.393 177.300 0.024 0.000 1.183 237 P CA 0.376 63.483 63.100 0.011 0.000 0.761 237 P CB 0.313 32.018 31.700 0.007 0.000 0.785 238 E N 3.978 124.195 120.200 0.030 0.000 2.351 238 E HA 0.010 4.360 4.350 -0.001 0.000 0.266 238 E C -0.417 176.222 176.600 0.066 0.000 1.031 238 E CA -0.182 56.243 56.400 0.042 0.000 0.911 238 E CB 0.342 30.062 29.700 0.033 0.000 0.986 238 E HN 0.454 nan 8.360 nan 0.000 0.446 239 E N 4.883 125.141 120.200 0.097 0.000 2.325 239 E HA 0.208 4.558 4.350 -0.001 0.000 0.248 239 E C -0.777 175.923 176.600 0.168 0.000 0.912 239 E CA -0.925 55.571 56.400 0.161 0.000 0.782 239 E CB 0.828 30.655 29.700 0.211 0.000 1.264 239 E HN 0.293 nan 8.360 nan 0.000 0.417 240 L N 2.820 124.105 121.223 0.103 0.000 2.540 240 L HA 0.029 4.369 4.340 -0.001 0.000 0.276 240 L C 0.424 177.190 176.870 -0.174 0.000 1.212 240 L CA 0.828 55.677 54.840 0.015 0.000 0.893 240 L CB 0.397 42.492 42.059 0.059 0.000 1.138 240 L HN 0.800 nan 8.230 nan 0.000 0.491 241 M N 6.529 125.874 119.600 -0.425 0.000 2.618 241 M HA 0.383 4.862 4.480 -0.001 0.000 0.322 241 M C -0.953 175.168 176.300 -0.298 0.000 1.471 241 M CA -0.237 54.451 55.300 -1.020 0.000 1.450 241 M CB -0.245 31.958 32.600 -0.663 0.000 1.444 241 M HN 0.411 nan 8.290 nan 0.000 0.471 242 V N 0.975 120.751 119.914 -0.230 0.000 3.049 242 V HA 0.546 4.665 4.120 -0.001 0.000 0.309 242 V C -0.459 175.637 176.094 0.002 0.000 1.148 242 V CA -0.999 61.296 62.300 -0.008 0.000 0.990 242 V CB 1.935 33.863 31.823 0.176 0.000 1.039 242 V HN 0.731 nan 8.190 nan 0.000 0.430 243 D N 2.400 122.823 120.400 0.038 0.000 2.699 243 D HA -0.146 4.493 4.640 -0.001 0.000 0.239 243 D C 0.286 176.439 176.300 -0.245 0.000 1.136 243 D CA 1.354 55.436 54.000 0.137 0.000 0.668 243 D CB -0.797 40.072 40.800 0.115 0.000 1.060 243 D HN 1.075 nan 8.370 nan 0.000 0.429 244 N N 0.375 118.851 118.700 -0.374 0.000 2.802 244 N HA 0.054 4.794 4.740 -0.001 0.000 0.288 244 N C -0.044 175.145 175.510 -0.537 0.000 1.268 244 N CA -0.547 51.891 53.050 -1.019 0.000 1.035 244 N CB -0.408 37.609 38.487 -0.782 0.000 1.353 244 N HN 0.436 nan 8.380 nan 0.000 0.522 245 W N -0.454 120.707 121.300 -0.232 0.000 2.781 245 W HA 0.557 5.218 4.660 0.002 0.000 0.345 245 W C -0.499 176.119 176.519 0.165 0.000 1.085 245 W CA -1.108 56.258 57.345 0.035 0.000 1.198 245 W CB 0.735 30.209 29.460 0.023 0.000 1.423 245 W HN -0.149 nan 8.180 nan 0.000 0.532 246 R N 2.635 123.340 120.500 0.343 0.000 2.368 246 R HA 0.448 4.787 4.340 -0.001 0.000 0.302 246 R C -2.317 174.116 176.300 0.222 0.000 1.002 246 R CA -1.518 54.672 56.100 0.150 0.000 0.929 246 R CB 1.398 31.811 30.300 0.188 0.000 1.073 246 R HN 0.092 nan 8.270 nan 0.000 0.464 247 P HA 0.038 nan 4.420 nan 0.000 0.272 247 P C -1.116 176.230 177.300 0.077 0.000 1.240 247 P CA -0.148 63.069 63.100 0.194 0.000 0.791 247 P CB 0.684 32.420 31.700 0.060 0.000 0.978 248 A N 2.078 124.930 122.820 0.054 0.000 2.498 248 A HA 0.141 4.460 4.320 -0.001 0.000 0.239 248 A C 0.167 177.730 177.584 -0.035 0.000 1.068 248 A CA 0.241 52.260 52.037 -0.030 0.000 0.766 248 A CB -0.346 18.630 19.000 -0.041 0.000 1.003 248 A HN 0.403 nan 8.150 nan 0.000 0.497 249 Q N 0.809 120.578 119.800 -0.053 0.000 2.248 249 Q HA 0.451 4.791 4.340 -0.001 0.000 0.263 249 Q C -2.525 173.452 176.000 -0.039 0.000 1.007 249 Q CA -2.134 53.649 55.803 -0.033 0.000 0.877 249 Q CB 0.255 28.989 28.738 -0.007 0.000 1.315 249 Q HN 0.464 nan 8.270 nan 0.000 0.454 250 P HA -0.046 nan 4.420 nan 0.000 0.261 250 P C 0.545 177.831 177.300 -0.024 0.000 1.183 250 P CA 0.025 63.109 63.100 -0.027 0.000 0.761 250 P CB 0.419 32.109 31.700 -0.018 0.000 0.785 251 L N 3.890 125.089 121.223 -0.041 0.000 2.141 251 L HA -0.137 4.202 4.340 -0.001 0.000 0.209 251 L C 1.019 177.886 176.870 -0.004 0.000 1.094 251 L CA 1.682 56.496 54.840 -0.044 0.000 0.763 251 L CB -0.522 41.496 42.059 -0.069 0.000 0.908 251 L HN 0.335 nan 8.230 nan 0.000 0.437 252 K N -1.002 119.397 120.400 -0.002 0.000 1.909 252 K HA -0.314 4.006 4.320 -0.001 0.000 0.242 252 K C 0.707 177.315 176.600 0.013 0.000 1.617 252 K CA 1.784 58.077 56.287 0.010 0.000 0.522 252 K CB -1.739 30.776 32.500 0.025 0.000 0.770 252 K HN 0.280 nan 8.250 nan 0.000 0.792 253 N N 1.918 120.633 118.700 0.025 0.000 2.313 253 N HA 0.072 4.811 4.740 -0.001 0.000 0.207 253 N C -0.012 175.521 175.510 0.038 0.000 1.141 253 N CA 0.235 53.301 53.050 0.027 0.000 0.830 253 N CB 0.139 38.643 38.487 0.027 0.000 1.008 253 N HN 0.162 nan 8.380 nan 0.000 0.481 254 R N 0.763 121.291 120.500 0.046 0.000 2.531 254 R HA 0.242 4.582 4.340 -0.001 0.000 0.273 254 R C 0.138 176.468 176.300 0.050 0.000 1.070 254 R CA -0.380 55.763 56.100 0.070 0.000 1.112 254 R CB 0.620 30.988 30.300 0.113 0.000 1.049 254 R HN 0.290 nan 8.270 nan 0.000 0.508 255 Q N 1.714 121.559 119.800 0.074 0.000 2.340 255 Q HA 0.451 4.790 4.340 -0.001 0.000 0.268 255 Q C -0.897 175.161 176.000 0.096 0.000 1.031 255 Q CA -0.615 55.224 55.803 0.060 0.000 0.804 255 Q CB 1.598 30.369 28.738 0.055 0.000 1.286 255 Q HN 0.480 nan 8.270 nan 0.000 0.448 256 I N 2.794 123.403 120.570 0.065 0.000 2.342 256 I HA 0.286 4.456 4.170 -0.001 0.000 0.291 256 I C -0.088 176.119 176.117 0.150 0.000 1.010 256 I CA -0.563 60.805 61.300 0.114 0.000 1.308 256 I CB 0.983 38.978 38.000 -0.007 0.000 1.400 256 I HN 0.519 nan 8.210 nan 0.000 0.488 257 K N 5.079 125.607 120.400 0.215 0.000 2.156 257 K HA 0.793 5.113 4.320 -0.001 0.000 0.254 257 K C -0.664 176.076 176.600 0.233 0.000 0.950 257 K CA -0.715 55.675 56.287 0.171 0.000 0.849 257 K CB 2.239 34.811 32.500 0.120 0.000 1.100 257 K HN 0.662 nan 8.250 nan 0.000 0.434 258 A N 0.635 123.503 122.820 0.080 0.000 2.350 258 A HA 0.306 4.626 4.320 -0.001 0.000 0.324 258 A C 0.545 178.007 177.584 -0.203 0.000 1.118 258 A CA -0.650 51.294 52.037 -0.155 0.000 0.783 258 A CB 1.093 19.770 19.000 -0.538 0.000 1.236 258 A HN 0.757 nan 8.150 nan 0.000 0.457 259 S N 0.457 115.955 115.700 -0.337 0.000 2.575 259 S HA 0.328 4.798 4.470 -0.001 0.000 0.215 259 S C 0.039 174.683 174.600 0.073 0.000 0.966 259 S CA 0.043 58.076 58.200 -0.279 0.000 0.911 259 S CB -0.766 61.878 63.200 -0.927 0.000 0.780 259 S HN 1.073 nan 8.310 nan 0.000 0.514 260 F N -0.227 119.668 119.950 -0.093 0.000 2.577 260 F HA 0.791 5.318 4.527 0.000 0.000 0.318 260 F C -0.363 175.188 175.800 -0.414 0.000 1.065 260 F CA -1.793 56.072 58.000 -0.225 0.000 0.929 260 F CB 1.131 39.967 39.000 -0.275 0.000 1.237 260 F HN -0.155 nan 8.300 nan 0.000 0.468 261 K N 0.000 120.017 120.400 -0.639 0.000 2.780 261 K HA 0.000 4.320 4.320 -0.001 0.000 0.191 261 K CA 0.000 55.845 56.287 -0.737 0.000 0.838 261 K CB 0.000 32.035 32.500 -0.774 0.000 1.064 261 K HN 0.000 nan 8.250 nan 0.000 0.543