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 1zsa_1_A DATA FIRST_RESID 4 DATA SEQUENCE HWGYGKHNGP EHWHKDFPIA KGERQSPVDI DTHTAKYDPS LKPLSVSYDQ DATA SEQUENCE ATSLRILNNG HAFNVEFDDS QDKAVLKGGP LDGTYRLIQF HFHWGSLDGQ DATA SEQUENCE GSEHTVDKKK YAAQLHLVHW NTXKYGDFGK AVQQPDGLAV LGIFLKVGSA DATA SEQUENCE KPGLQKVVDV LDSIKTKGKS ADFTNFDPRG LLPESLDYWT YPGSLTTPPL DATA SEQUENCE LECVTWIVLK EPISVSSEQV LKFRKLNFNG EGEPEELMVD NWRPAQPLKN DATA SEQUENCE RQIKASFK 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 4 H HA 0.000 nan 4.556 nan 0.000 0.296 4 H C 0.000 175.296 175.328 -0.054 0.000 0.993 4 H CA 0.000 56.026 56.048 -0.036 0.000 1.023 4 H CB 0.000 29.705 29.762 -0.095 0.000 1.292 5 W N 4.583 125.882 121.300 -0.002 0.000 2.187 5 W HA 0.504 5.162 4.660 -0.004 0.000 0.348 5 W C -0.408 175.870 176.519 -0.402 0.000 1.282 5 W CA 0.528 57.735 57.345 -0.229 0.000 1.271 5 W CB -0.238 28.878 29.460 -0.574 0.000 1.170 5 W HN 0.842 nan 8.180 nan 0.000 0.583 6 G N 1.555 110.336 108.800 -0.033 0.000 2.510 6 G HA2 0.343 4.281 3.960 -0.038 0.000 0.277 6 G HA3 0.343 4.281 3.960 -0.038 0.000 0.277 6 G C -1.903 172.861 174.900 -0.227 0.000 1.223 6 G CA -0.779 44.072 45.100 -0.414 0.000 0.887 6 G HN 0.463 nan 8.290 nan 0.000 0.485 7 Y N 0.859 121.113 120.300 -0.076 0.000 2.696 7 Y HA 0.504 5.024 4.550 -0.050 0.000 0.260 7 Y C 1.373 177.202 175.900 -0.118 0.000 1.165 7 Y CA -0.158 57.904 58.100 -0.063 0.000 1.189 7 Y CB 1.042 39.458 38.460 -0.072 0.000 1.180 7 Y HN 0.642 nan 8.280 nan 0.000 0.538 8 G N -0.074 108.710 108.800 -0.028 0.000 2.462 8 G HA2 0.234 4.171 3.960 -0.038 0.000 0.319 8 G HA3 0.234 4.171 3.960 -0.038 0.000 0.319 8 G C 0.645 175.510 174.900 -0.058 0.000 1.171 8 G CA -0.551 44.533 45.100 -0.027 0.000 0.920 8 G HN 0.114 nan 8.290 nan 0.000 0.499 9 K N -0.623 119.714 120.400 -0.105 0.000 2.286 9 K HA -0.151 4.147 4.320 -0.038 0.000 0.203 9 K C 1.639 178.064 176.600 -0.293 0.000 1.045 9 K CA 1.833 58.002 56.287 -0.196 0.000 0.935 9 K CB -0.298 32.022 32.500 -0.300 0.000 0.737 9 K HN 0.708 nan 8.250 nan 0.000 0.460 10 H N -1.556 117.470 119.070 -0.073 0.000 2.582 10 H HA 0.146 4.678 4.556 -0.040 0.000 0.269 10 H C 0.315 175.307 175.328 -0.558 0.000 0.962 10 H CA 0.831 56.725 56.048 -0.257 0.000 1.230 10 H CB 0.336 30.014 29.762 -0.140 0.000 1.445 10 H HN 0.366 nan 8.280 nan 0.000 0.528 11 N N -0.180 118.399 118.700 -0.201 0.000 2.240 11 N HA 0.104 4.822 4.740 -0.038 0.000 0.240 11 N C 0.635 176.229 175.510 0.140 0.000 1.277 11 N CA 0.155 53.152 53.050 -0.088 0.000 0.873 11 N CB -0.062 38.416 38.487 -0.016 0.000 1.222 11 N HN 0.130 nan 8.380 nan 0.000 0.507 12 G N 1.510 110.353 108.800 0.070 0.000 2.712 12 G HA2 0.196 4.134 3.960 -0.038 0.000 0.258 12 G HA3 0.196 4.134 3.960 -0.038 0.000 0.258 12 G C -1.463 173.168 174.900 -0.449 0.000 1.241 12 G CA -0.863 44.213 45.100 -0.040 0.000 0.923 12 G HN -0.027 nan 8.290 nan 0.000 0.548 13 P HA -0.113 nan 4.420 nan 0.000 0.220 13 P C 1.607 178.399 177.300 -0.847 0.000 1.144 13 P CA 1.374 63.365 63.100 -1.849 0.000 0.800 13 P CB 0.203 31.163 31.700 -1.235 0.000 0.772 14 E N -1.581 118.372 120.200 -0.413 0.000 2.502 14 E HA -0.155 4.172 4.350 -0.038 0.000 0.194 14 E C 0.948 177.469 176.600 -0.132 0.000 1.062 14 E CA 1.025 57.285 56.400 -0.234 0.000 0.867 14 E CB -0.856 28.695 29.700 -0.248 0.000 0.888 14 E HN 0.470 nan 8.360 nan 0.000 0.510 15 H N -1.576 117.480 119.070 -0.023 0.000 3.046 15 H HA 0.075 4.609 4.556 -0.036 0.000 0.262 15 H C 0.793 176.228 175.328 0.179 0.000 1.044 15 H CA -0.147 55.952 56.048 0.085 0.000 1.209 15 H CB 0.091 29.910 29.762 0.096 0.000 1.507 15 H HN 0.151 nan 8.280 nan 0.000 0.507 16 W N 2.122 123.516 121.300 0.157 0.000 2.331 16 W HA -0.181 4.457 4.660 -0.036 0.000 0.291 16 W C 2.416 179.008 176.519 0.121 0.000 1.214 16 W CA 1.516 58.949 57.345 0.146 0.000 1.228 16 W CB -1.298 28.213 29.460 0.086 0.000 1.135 16 W HN 0.581 nan 8.180 nan 0.000 0.537 17 H N -0.494 118.744 119.070 0.280 0.000 2.387 17 H HA -0.092 4.442 4.556 -0.037 0.000 0.299 17 H C 1.879 177.269 175.328 0.102 0.000 1.099 17 H CA 2.059 58.206 56.048 0.165 0.000 1.315 17 H CB -0.829 28.987 29.762 0.091 0.000 1.380 17 H HN 0.036 nan 8.280 nan 0.000 0.513 18 K N -0.111 119.938 120.400 -0.585 0.000 2.152 18 K HA -0.133 4.165 4.320 -0.038 0.000 0.206 18 K C 1.069 177.545 176.600 -0.207 0.000 1.048 18 K CA 1.592 57.652 56.287 -0.377 0.000 0.933 18 K CB 0.120 32.413 32.500 -0.344 0.000 0.721 18 K HN 0.526 nan 8.250 nan 0.000 0.447 19 D N -1.159 119.101 120.400 -0.232 0.000 2.431 19 D HA 0.051 4.669 4.640 -0.038 0.000 0.227 19 D C -0.306 175.517 176.300 -0.795 0.000 1.030 19 D CA 0.597 54.289 54.000 -0.514 0.000 0.897 19 D CB 0.541 40.958 40.800 -0.640 0.000 1.058 19 D HN 0.006 nan 8.370 nan 0.000 0.500 20 F N 0.459 120.406 119.950 -0.005 0.000 2.691 20 F HA 0.316 4.818 4.527 -0.041 0.000 0.371 20 F C -1.898 173.932 175.800 0.049 0.000 1.159 20 F CA -2.090 55.904 58.000 -0.010 0.000 1.174 20 F CB 1.879 40.834 39.000 -0.074 0.000 1.419 20 F HN -0.249 nan 8.300 nan 0.000 0.514 21 P HA -0.223 nan 4.420 nan 0.000 0.217 21 P C 2.034 179.421 177.300 0.146 0.000 1.148 21 P CA 1.328 64.512 63.100 0.140 0.000 0.834 21 P CB 0.384 32.133 31.700 0.081 0.000 0.783 22 I N -1.243 119.414 120.570 0.146 0.000 3.010 22 I HA -0.204 3.944 4.170 -0.038 0.000 0.271 22 I C 1.754 177.944 176.117 0.122 0.000 1.293 22 I CA 0.581 61.949 61.300 0.114 0.000 1.452 22 I CB -0.199 37.856 38.000 0.093 0.000 1.082 22 I HN -0.100 nan 8.210 nan 0.000 0.484 23 A N 0.503 123.426 122.820 0.173 0.000 2.024 23 A HA -0.203 4.094 4.320 -0.038 0.000 0.220 23 A C 1.879 179.531 177.584 0.113 0.000 1.164 23 A CA 1.382 53.526 52.037 0.178 0.000 0.643 23 A CB -0.313 18.852 19.000 0.277 0.000 0.806 23 A HN 0.479 nan 8.150 nan 0.000 0.451 24 K N 0.064 120.519 120.400 0.092 0.000 2.814 24 K HA 0.274 4.571 4.320 -0.038 0.000 0.213 24 K C 0.783 177.408 176.600 0.042 0.000 1.113 24 K CA 0.017 56.329 56.287 0.041 0.000 1.145 24 K CB 0.556 33.063 32.500 0.011 0.000 0.948 24 K HN 0.390 nan 8.250 nan 0.000 0.464 25 G N 0.662 109.496 108.800 0.057 0.000 2.553 25 G HA2 -0.009 3.928 3.960 -0.038 0.000 0.278 25 G HA3 -0.009 3.928 3.960 -0.038 0.000 0.278 25 G C 0.600 175.528 174.900 0.047 0.000 1.349 25 G CA -0.322 44.810 45.100 0.053 0.000 1.037 25 G HN 0.111 nan 8.290 nan 0.000 0.508 26 E N -0.377 119.853 120.200 0.049 0.000 2.140 26 E HA -0.043 4.285 4.350 -0.038 0.000 0.191 26 E C 1.572 178.213 176.600 0.068 0.000 0.973 26 E CA 0.544 56.974 56.400 0.049 0.000 0.829 26 E CB 0.170 29.897 29.700 0.045 0.000 0.781 26 E HN 0.637 nan 8.360 nan 0.000 0.466 27 R N 1.271 121.822 120.500 0.085 0.000 3.220 27 R HA 0.254 4.571 4.340 -0.038 0.000 0.324 27 R C -0.059 176.331 176.300 0.150 0.000 1.283 27 R CA -0.330 55.845 56.100 0.125 0.000 1.387 27 R CB 0.367 30.743 30.300 0.126 0.000 1.413 27 R HN -0.200 nan 8.270 nan 0.000 0.610 28 Q N 0.911 120.788 119.800 0.129 0.000 2.259 28 Q HA 0.350 4.668 4.340 -0.038 0.000 0.246 28 Q C -0.482 175.604 176.000 0.144 0.000 0.920 28 Q CA -0.173 55.706 55.803 0.128 0.000 0.895 28 Q CB 2.158 30.948 28.738 0.087 0.000 1.220 28 Q HN 0.385 nan 8.270 nan 0.000 0.439 29 S N 2.335 118.117 115.700 0.136 0.000 2.607 29 S HA 0.655 5.103 4.470 -0.038 0.000 0.303 29 S C -2.284 172.286 174.600 -0.050 0.000 1.086 29 S CA -1.148 57.075 58.200 0.037 0.000 0.995 29 S CB 1.890 65.100 63.200 0.016 0.000 1.084 29 S HN 0.460 nan 8.310 nan 0.000 0.507 30 P HA 0.516 nan 4.420 nan 0.000 0.293 30 P C -0.959 176.132 177.300 -0.348 0.000 1.304 30 P CA -0.407 62.329 63.100 -0.608 0.000 0.767 30 P CB 0.570 31.765 31.700 -0.842 0.000 1.247 31 V N -4.690 114.990 119.914 -0.389 0.000 3.206 31 V HA 0.535 4.633 4.120 -0.038 0.000 0.305 31 V C -1.165 174.812 176.094 -0.195 0.000 1.257 31 V CA -1.085 61.066 62.300 -0.249 0.000 1.057 31 V CB 1.486 33.105 31.823 -0.339 0.000 1.075 31 V HN 0.450 nan 8.190 nan 0.000 0.443 32 D N 1.020 121.322 120.400 -0.163 0.000 2.295 32 D HA 0.441 5.059 4.640 -0.038 0.000 0.248 32 D C -0.354 175.835 176.300 -0.185 0.000 1.154 32 D CA -0.099 53.821 54.000 -0.134 0.000 0.857 32 D CB 0.900 41.635 40.800 -0.108 0.000 1.117 32 D HN 0.642 nan 8.370 nan 0.000 0.468 33 I N 3.724 124.161 120.570 -0.222 0.000 2.308 33 I HA 0.077 4.225 4.170 -0.038 0.000 0.293 33 I C 0.297 176.226 176.117 -0.313 0.000 1.078 33 I CA -0.331 60.751 61.300 -0.364 0.000 1.292 33 I CB 0.657 38.252 38.000 -0.674 0.000 1.423 33 I HN 0.355 nan 8.210 nan 0.000 0.493 34 D N 5.344 125.615 120.400 -0.216 0.000 2.352 34 D HA 0.013 4.630 4.640 -0.038 0.000 0.245 34 D C 1.449 177.668 176.300 -0.136 0.000 1.224 34 D CA -0.147 53.779 54.000 -0.124 0.000 0.879 34 D CB 1.173 41.942 40.800 -0.051 0.000 1.057 34 D HN 0.643 nan 8.370 nan 0.000 0.491 35 T N 1.205 115.653 114.554 -0.176 0.000 2.977 35 T HA -0.161 4.167 4.350 -0.038 0.000 0.271 35 T C 1.410 175.999 174.700 -0.184 0.000 1.105 35 T CA 1.016 63.029 62.100 -0.145 0.000 1.116 35 T CB -0.190 68.591 68.868 -0.145 0.000 0.878 35 T HN 0.471 nan 8.240 nan 0.000 0.509 36 H N 1.584 120.670 119.070 0.026 0.000 2.431 36 H HA 0.099 4.633 4.556 -0.037 0.000 0.295 36 H C 2.566 177.902 175.328 0.014 0.000 1.038 36 H CA 1.823 57.885 56.048 0.022 0.000 1.360 36 H CB -0.285 29.484 29.762 0.011 0.000 1.433 36 H HN 0.641 nan 8.280 nan 0.000 0.536 37 T N -1.311 113.307 114.554 0.107 0.000 3.144 37 T HA 0.438 4.765 4.350 -0.038 0.000 0.249 37 T C 0.868 175.588 174.700 0.034 0.000 1.089 37 T CA -0.098 62.037 62.100 0.059 0.000 0.989 37 T CB -0.233 68.657 68.868 0.037 0.000 0.992 37 T HN 0.274 nan 8.240 nan 0.000 0.540 38 A N 1.715 124.554 122.820 0.031 0.000 2.404 38 A HA 0.532 4.830 4.320 -0.038 0.000 0.273 38 A C 0.371 177.988 177.584 0.056 0.000 1.144 38 A CA -0.614 51.449 52.037 0.044 0.000 0.806 38 A CB 0.148 19.196 19.000 0.081 0.000 1.080 38 A HN 0.369 nan 8.150 nan 0.000 0.509 39 K N 3.164 123.593 120.400 0.048 0.000 2.315 39 K HA 0.122 4.419 4.320 -0.038 0.000 0.291 39 K C -0.591 176.019 176.600 0.015 0.000 1.074 39 K CA -0.150 56.158 56.287 0.034 0.000 0.936 39 K CB -0.383 32.127 32.500 0.016 0.000 1.049 39 K HN 0.545 nan 8.250 nan 0.000 0.471 40 Y N 3.966 124.212 120.300 -0.090 0.000 2.713 40 Y HA 0.074 4.602 4.550 -0.038 0.000 0.341 40 Y C -0.506 175.336 175.900 -0.097 0.000 1.167 40 Y CA -0.109 57.901 58.100 -0.150 0.000 1.503 40 Y CB 0.037 38.400 38.460 -0.161 0.000 1.199 40 Y HN 0.646 nan 8.280 nan 0.000 0.525 41 D N 8.940 128.934 120.400 -0.677 0.000 2.256 41 D HA 0.285 4.902 4.640 -0.038 0.000 0.240 41 D C -2.208 173.601 176.300 -0.818 0.000 1.062 41 D CA -2.499 51.150 54.000 -0.586 0.000 0.832 41 D CB 2.014 42.660 40.800 -0.257 0.000 1.135 41 D HN 0.392 nan 8.370 nan 0.000 0.484 42 P HA 0.035 nan 4.420 nan 0.000 0.257 42 P C 0.581 177.776 177.300 -0.174 0.000 1.241 42 P CA 0.111 62.958 63.100 -0.421 0.000 0.816 42 P CB 0.277 31.818 31.700 -0.265 0.000 1.150 43 S N -0.709 114.898 115.700 -0.155 0.000 2.631 43 S HA 0.140 4.588 4.470 -0.038 0.000 0.217 43 S C 0.710 175.281 174.600 -0.048 0.000 0.958 43 S CA -0.342 57.812 58.200 -0.076 0.000 0.920 43 S CB -1.020 62.143 63.200 -0.062 0.000 0.776 43 S HN 0.043 nan 8.310 nan 0.000 0.517 44 L N 2.747 123.934 121.223 -0.061 0.000 2.283 44 L HA 0.335 4.652 4.340 -0.038 0.000 0.287 44 L C 0.568 177.462 176.870 0.040 0.000 1.073 44 L CA -0.466 54.377 54.840 0.005 0.000 0.822 44 L CB 0.794 42.855 42.059 0.004 0.000 1.186 44 L HN 0.233 nan 8.230 nan 0.000 0.436 45 K N 6.142 126.571 120.400 0.049 0.000 2.380 45 K HA 0.189 4.487 4.320 -0.038 0.000 0.267 45 K C -2.257 174.399 176.600 0.093 0.000 0.990 45 K CA -1.125 55.189 56.287 0.046 0.000 0.946 45 K CB 0.698 33.211 32.500 0.021 0.000 0.937 45 K HN 0.228 nan 8.250 nan 0.000 0.491 46 P HA 0.109 nan 4.420 nan 0.000 0.282 46 P C -0.280 177.040 177.300 0.034 0.000 1.249 46 P CA -0.351 62.812 63.100 0.104 0.000 0.806 46 P CB 0.623 32.362 31.700 0.064 0.000 0.984 47 L N 1.481 122.712 121.223 0.013 0.000 2.573 47 L HA -0.010 4.307 4.340 -0.038 0.000 0.290 47 L C 0.690 177.489 176.870 -0.118 0.000 1.247 47 L CA 0.943 55.706 54.840 -0.128 0.000 0.876 47 L CB -0.269 41.672 42.059 -0.197 0.000 1.123 47 L HN 0.427 nan 8.230 nan 0.000 0.505 48 S N 2.574 118.184 115.700 -0.150 0.000 2.667 48 S HA 0.427 4.875 4.470 -0.038 0.000 0.304 48 S C -0.382 174.097 174.600 -0.202 0.000 1.135 48 S CA -0.570 57.546 58.200 -0.140 0.000 1.125 48 S CB 1.445 64.583 63.200 -0.103 0.000 0.996 48 S HN 0.276 nan 8.310 nan 0.000 0.474 49 V N 3.510 123.268 119.914 -0.260 0.000 2.384 49 V HA 0.508 4.605 4.120 -0.038 0.000 0.287 49 V C -0.289 175.557 176.094 -0.413 0.000 1.020 49 V CA -0.588 61.448 62.300 -0.440 0.000 0.850 49 V CB 1.643 33.111 31.823 -0.590 0.000 0.987 49 V HN 0.863 nan 8.190 nan 0.000 0.436 50 S N 5.221 120.712 115.700 -0.349 0.000 2.542 50 S HA 0.468 4.915 4.470 -0.038 0.000 0.245 50 S C -0.612 174.020 174.600 0.054 0.000 1.325 50 S CA -0.518 57.599 58.200 -0.139 0.000 1.176 50 S CB 0.274 63.446 63.200 -0.047 0.000 1.045 50 S HN 0.598 nan 8.310 nan 0.000 0.481 51 Y N 2.022 122.315 120.300 -0.012 0.000 2.658 51 Y HA 0.168 4.697 4.550 -0.035 0.000 0.276 51 Y C 1.608 177.516 175.900 0.013 0.000 1.167 51 Y CA -1.800 56.298 58.100 -0.002 0.000 1.230 51 Y CB -0.413 38.042 38.460 -0.009 0.000 1.144 51 Y HN 0.639 nan 8.280 nan 0.000 0.529 52 D N -0.506 119.979 120.400 0.141 0.000 2.219 52 D HA -0.198 4.420 4.640 -0.038 0.000 0.205 52 D C 1.151 177.503 176.300 0.086 0.000 0.970 52 D CA 0.948 55.000 54.000 0.087 0.000 0.851 52 D CB 0.213 41.040 40.800 0.045 0.000 0.943 52 D HN 0.309 nan 8.370 nan 0.000 0.488 53 Q N 0.072 119.933 119.800 0.101 0.000 2.179 53 Q HA 0.377 4.695 4.340 -0.038 0.000 0.213 53 Q C -0.199 175.872 176.000 0.118 0.000 0.833 53 Q CA -0.237 55.621 55.803 0.091 0.000 0.990 53 Q CB 0.927 29.709 28.738 0.074 0.000 1.132 53 Q HN 0.326 nan 8.270 nan 0.000 0.493 54 A N 0.194 123.103 122.820 0.149 0.000 2.540 54 A HA 0.268 4.565 4.320 -0.038 0.000 0.239 54 A C -0.151 177.589 177.584 0.260 0.000 1.061 54 A CA 0.379 52.539 52.037 0.205 0.000 0.758 54 A CB 0.272 19.375 19.000 0.173 0.000 0.991 54 A HN 0.235 nan 8.150 nan 0.000 0.502 55 T N 2.758 117.505 114.554 0.321 0.000 2.963 55 T HA 0.442 4.770 4.350 -0.038 0.000 0.343 55 T C 0.340 175.105 174.700 0.110 0.000 1.146 55 T CA -0.087 62.129 62.100 0.194 0.000 1.016 55 T CB 0.366 69.308 68.868 0.124 0.000 1.046 55 T HN 0.897 nan 8.240 nan 0.000 0.496 56 S N 3.132 118.755 115.700 -0.128 0.000 2.603 56 S HA 0.609 5.056 4.470 -0.038 0.000 0.268 56 S C 0.702 175.145 174.600 -0.261 0.000 1.317 56 S CA -0.814 56.997 58.200 -0.649 0.000 1.012 56 S CB 1.020 63.917 63.200 -0.506 0.000 0.926 56 S HN 0.580 nan 8.310 nan 0.000 0.539 57 L N -0.258 120.821 121.223 -0.241 0.000 2.769 57 L HA 0.425 4.743 4.340 -0.038 0.000 0.175 57 L C 1.014 177.864 176.870 -0.034 0.000 1.099 57 L CA -0.173 54.611 54.840 -0.094 0.000 0.876 57 L CB 0.125 42.144 42.059 -0.067 0.000 1.498 57 L HN 0.516 nan 8.230 nan 0.000 0.499 58 R N 0.012 120.473 120.500 -0.064 0.000 2.912 58 R HA 0.674 4.992 4.340 -0.038 0.000 0.262 58 R C -1.472 174.753 176.300 -0.125 0.000 1.057 58 R CA -0.708 55.365 56.100 -0.045 0.000 0.981 58 R CB 3.249 33.514 30.300 -0.059 0.000 1.201 58 R HN -0.008 nan 8.270 nan 0.000 0.484 59 I N 2.491 122.968 120.570 -0.155 0.000 2.582 59 I HA 0.492 4.640 4.170 -0.038 0.000 0.292 59 I C -1.644 174.386 176.117 -0.145 0.000 1.066 59 I CA -0.886 60.254 61.300 -0.267 0.000 1.053 59 I CB 1.741 39.404 38.000 -0.561 0.000 1.241 59 I HN 0.588 nan 8.210 nan 0.000 0.421 60 L N 5.100 126.273 121.223 -0.084 0.000 2.466 60 L HA 0.646 4.964 4.340 -0.038 0.000 0.258 60 L C -1.762 175.120 176.870 0.020 0.000 0.973 60 L CA -0.776 54.039 54.840 -0.041 0.000 0.826 60 L CB 1.967 44.003 42.059 -0.038 0.000 1.372 60 L HN 0.554 nan 8.230 nan 0.000 0.409 61 N N 2.059 120.766 118.700 0.013 0.000 2.414 61 N HA 0.197 4.915 4.740 -0.038 0.000 0.256 61 N C -0.304 175.213 175.510 0.012 0.000 1.029 61 N CA -0.332 52.749 53.050 0.051 0.000 0.948 61 N CB 1.047 39.549 38.487 0.025 0.000 1.102 61 N HN 0.892 nan 8.380 nan 0.000 0.496 62 N N 2.888 121.596 118.700 0.014 0.000 2.268 62 N HA 0.160 4.877 4.740 -0.038 0.000 0.204 62 N C 1.015 176.394 175.510 -0.218 0.000 1.124 62 N CA 0.244 53.266 53.050 -0.046 0.000 0.838 62 N CB 0.065 38.561 38.487 0.016 0.000 0.994 62 N HN 0.661 nan 8.380 nan 0.000 0.489 63 G N -0.544 108.155 108.800 -0.168 0.000 2.179 63 G HA2 -0.336 3.601 3.960 -0.038 0.000 0.260 63 G HA3 -0.336 3.601 3.960 -0.038 0.000 0.260 63 G C 0.482 175.144 174.900 -0.397 0.000 0.977 63 G CA 0.751 45.681 45.100 -0.283 0.000 0.641 63 G HN 0.645 nan 8.290 nan 0.000 0.533 64 H N -0.867 118.287 119.070 0.140 0.000 3.207 64 H HA 0.639 5.215 4.556 0.034 0.000 0.237 64 H C 1.005 176.479 175.328 0.242 0.000 0.959 64 H CA 0.673 56.846 56.048 0.209 0.000 1.091 64 H CB 1.054 30.880 29.762 0.106 0.000 1.447 64 H HN 1.078 nan 8.280 nan 0.000 0.477 65 A N 0.585 123.541 122.820 0.227 0.000 2.483 65 A HA 0.459 4.756 4.320 -0.038 0.000 0.294 65 A C -1.871 175.830 177.584 0.196 0.000 1.077 65 A CA -0.838 51.291 52.037 0.153 0.000 0.633 65 A CB 0.288 19.289 19.000 0.002 0.000 1.318 65 A HN 0.184 nan 8.150 nan 0.000 0.455 66 F N 0.042 120.097 119.950 0.175 0.000 2.458 66 F HA 0.883 5.375 4.527 -0.058 0.000 0.330 66 F C -0.440 175.379 175.800 0.031 0.000 1.082 66 F CA -1.079 56.941 58.000 0.033 0.000 0.995 66 F CB 1.227 40.179 39.000 -0.079 0.000 1.170 66 F HN 0.354 nan 8.300 nan 0.000 0.478 67 N N 1.318 120.063 118.700 0.075 0.000 2.258 67 N HA 0.579 5.296 4.740 -0.038 0.000 0.299 67 N C -1.548 173.849 175.510 -0.188 0.000 1.047 67 N CA -0.693 52.324 53.050 -0.055 0.000 0.814 67 N CB 2.435 40.894 38.487 -0.047 0.000 1.413 67 N HN 0.548 nan 8.380 nan 0.000 0.478 68 V N 1.504 121.141 119.914 -0.463 0.000 2.394 68 V HA 0.363 4.461 4.120 -0.038 0.000 0.282 68 V C 0.082 175.937 176.094 -0.399 0.000 1.031 68 V CA -0.535 61.382 62.300 -0.638 0.000 0.881 68 V CB 1.178 32.283 31.823 -1.198 0.000 0.982 68 V HN 0.579 nan 8.190 nan 0.000 0.451 69 E N 3.291 123.312 120.200 -0.299 0.000 2.202 69 E HA 0.660 4.988 4.350 -0.038 0.000 0.272 69 E C -1.487 174.970 176.600 -0.239 0.000 0.951 69 E CA -0.414 55.916 56.400 -0.117 0.000 0.813 69 E CB 2.054 31.705 29.700 -0.082 0.000 1.151 69 E HN 0.501 nan 8.360 nan 0.000 0.398 70 F N 0.449 120.388 119.950 -0.018 0.000 2.579 70 F HA 0.208 4.712 4.527 -0.038 0.000 0.324 70 F C 0.058 175.883 175.800 0.042 0.000 1.058 70 F CA -1.102 56.913 58.000 0.025 0.000 0.944 70 F CB 1.320 40.333 39.000 0.023 0.000 1.245 70 F HN 0.295 nan 8.300 nan 0.000 0.477 71 D N 1.242 121.777 120.400 0.225 0.000 2.338 71 D HA 0.132 4.749 4.640 -0.038 0.000 0.255 71 D C -0.327 176.092 176.300 0.199 0.000 1.237 71 D CA -0.182 53.917 54.000 0.165 0.000 0.883 71 D CB 0.391 41.262 40.800 0.117 0.000 1.087 71 D HN 0.485 nan 8.370 nan 0.000 0.485 72 D N 1.185 121.720 120.400 0.224 0.000 2.755 72 D HA 0.004 4.621 4.640 -0.038 0.000 0.257 72 D C 0.414 176.889 176.300 0.292 0.000 1.291 72 D CA -0.371 53.797 54.000 0.281 0.000 0.836 72 D CB -0.302 40.784 40.800 0.476 0.000 1.059 72 D HN 0.161 nan 8.370 nan 0.000 0.486 73 S N -1.260 114.556 115.700 0.193 0.000 2.593 73 S HA 0.145 4.593 4.470 -0.038 0.000 0.217 73 S C 0.582 175.260 174.600 0.131 0.000 0.966 73 S CA -0.219 58.080 58.200 0.165 0.000 0.914 73 S CB 0.004 63.271 63.200 0.113 0.000 0.776 73 S HN 0.312 nan 8.310 nan 0.000 0.523 74 Q N -0.019 119.849 119.800 0.114 0.000 2.578 74 Q HA 0.244 4.562 4.340 -0.038 0.000 0.284 74 Q C -2.104 173.921 176.000 0.042 0.000 0.960 74 Q CA -0.862 54.981 55.803 0.068 0.000 0.809 74 Q CB 1.046 29.819 28.738 0.059 0.000 1.462 74 Q HN 0.033 nan 8.270 nan 0.000 0.392 75 D N 2.150 122.554 120.400 0.008 0.000 2.429 75 D HA 0.034 4.651 4.640 -0.038 0.000 0.253 75 D C 0.242 176.556 176.300 0.022 0.000 1.294 75 D CA 0.619 54.612 54.000 -0.013 0.000 1.063 75 D CB 0.529 41.312 40.800 -0.029 0.000 1.096 75 D HN 0.292 nan 8.370 nan 0.000 0.516 76 K N 0.645 121.072 120.400 0.045 0.000 2.161 76 K HA 0.220 4.518 4.320 -0.038 0.000 0.205 76 K C 0.587 177.240 176.600 0.090 0.000 1.035 76 K CA 0.219 56.548 56.287 0.071 0.000 0.970 76 K CB 0.561 33.119 32.500 0.097 0.000 0.866 76 K HN 0.183 nan 8.250 nan 0.000 0.461 77 A N 2.412 125.287 122.820 0.091 0.000 2.323 77 A HA 0.457 4.754 4.320 -0.038 0.000 0.305 77 A C -0.362 177.337 177.584 0.192 0.000 1.275 77 A CA -0.664 51.479 52.037 0.176 0.000 0.804 77 A CB 0.574 19.586 19.000 0.020 0.000 1.152 77 A HN 0.080 nan 8.150 nan 0.000 0.487 78 V N 1.009 121.033 119.914 0.183 0.000 2.919 78 V HA 0.792 4.889 4.120 -0.038 0.000 0.316 78 V C -0.494 175.651 176.094 0.085 0.000 1.077 78 V CA -1.062 61.315 62.300 0.127 0.000 0.977 78 V CB 1.824 33.656 31.823 0.015 0.000 1.039 78 V HN 0.740 nan 8.190 nan 0.000 0.441 79 L N 2.487 123.728 121.223 0.031 0.000 2.341 79 L HA 0.742 5.059 4.340 -0.038 0.000 0.278 79 L C -0.420 176.375 176.870 -0.124 0.000 1.005 79 L CA -0.457 54.284 54.840 -0.165 0.000 0.818 79 L CB 1.857 43.626 42.059 -0.484 0.000 1.259 79 L HN 0.953 nan 8.230 nan 0.000 0.418 80 K N 1.858 122.168 120.400 -0.150 0.000 2.466 80 K HA 0.832 5.129 4.320 -0.038 0.000 0.277 80 K C -0.338 176.180 176.600 -0.136 0.000 1.039 80 K CA -0.201 56.025 56.287 -0.102 0.000 0.904 80 K CB 1.772 34.235 32.500 -0.062 0.000 1.506 80 K HN 0.773 nan 8.250 nan 0.000 0.441 81 G N -0.220 108.523 108.800 -0.095 0.000 2.681 81 G HA2 0.210 4.147 3.960 -0.038 0.000 0.220 81 G HA3 0.210 4.147 3.960 -0.038 0.000 0.220 81 G C 0.438 175.275 174.900 -0.105 0.000 1.353 81 G CA -0.129 44.923 45.100 -0.081 0.000 0.872 81 G HN 1.408 nan 8.290 nan 0.000 0.557 82 G N -0.899 107.872 108.800 -0.048 0.000 2.566 82 G HA2 0.010 3.948 3.960 -0.038 0.000 0.280 82 G HA3 0.010 3.948 3.960 -0.038 0.000 0.280 82 G C -0.396 174.514 174.900 0.017 0.000 1.225 82 G CA 1.404 46.495 45.100 -0.015 0.000 0.966 82 G HN 1.571 nan 8.290 nan 0.000 0.560 83 P HA 0.211 nan 4.420 nan 0.000 0.249 83 P C 0.879 178.156 177.300 -0.039 0.000 1.229 83 P CA 0.297 63.402 63.100 0.008 0.000 0.788 83 P CB 0.034 31.756 31.700 0.036 0.000 1.072 84 L N 0.479 121.643 121.223 -0.099 0.000 2.436 84 L HA 0.303 4.620 4.340 -0.038 0.000 0.265 84 L C 0.452 177.331 176.870 0.016 0.000 1.168 84 L CA 0.085 54.878 54.840 -0.077 0.000 0.815 84 L CB 0.190 42.119 42.059 -0.216 0.000 1.109 84 L HN -0.216 nan 8.230 nan 0.000 0.462 85 D N 1.897 122.355 120.400 0.095 0.000 2.469 85 D HA 0.554 5.172 4.640 -0.038 0.000 0.251 85 D C 0.170 176.521 176.300 0.085 0.000 1.173 85 D CA 0.320 54.359 54.000 0.065 0.000 0.882 85 D CB 1.848 42.671 40.800 0.037 0.000 1.129 85 D HN 0.770 nan 8.370 nan 0.000 0.549 86 G N 1.591 110.416 108.800 0.041 0.000 2.462 86 G HA2 -0.113 3.825 3.960 -0.038 0.000 0.685 86 G HA3 -0.113 3.825 3.960 -0.038 0.000 0.685 86 G C -0.514 174.399 174.900 0.022 0.000 1.295 86 G CA -1.008 44.077 45.100 -0.025 0.000 0.941 86 G HN 0.316 nan 8.290 nan 0.000 0.554 87 T N 0.583 115.085 114.554 -0.088 0.000 2.882 87 T HA 0.616 4.943 4.350 -0.038 0.000 0.287 87 T C -0.946 173.651 174.700 -0.172 0.000 0.992 87 T CA 0.266 62.323 62.100 -0.071 0.000 1.076 87 T CB 1.106 69.899 68.868 -0.125 0.000 0.961 87 T HN 0.475 nan 8.240 nan 0.000 0.490 88 Y N 2.171 122.364 120.300 -0.178 0.000 2.350 88 Y HA 0.459 4.986 4.550 -0.039 0.000 0.338 88 Y C 0.506 176.298 175.900 -0.181 0.000 0.961 88 Y CA -1.272 56.714 58.100 -0.189 0.000 1.100 88 Y CB 1.440 39.826 38.460 -0.124 0.000 1.179 88 Y HN 0.552 nan 8.280 nan 0.000 0.454 89 R N 2.586 122.892 120.500 -0.322 0.000 2.460 89 R HA 0.644 4.962 4.340 -0.038 0.000 0.303 89 R C -1.312 174.913 176.300 -0.126 0.000 0.968 89 R CA -1.085 54.867 56.100 -0.248 0.000 0.889 89 R CB 1.309 31.363 30.300 -0.409 0.000 1.123 89 R HN 0.576 nan 8.270 nan 0.000 0.455 90 L N 4.043 125.227 121.223 -0.066 0.000 2.513 90 L HA 0.095 4.412 4.340 -0.038 0.000 0.272 90 L C 0.421 177.250 176.870 -0.068 0.000 1.187 90 L CA 0.517 55.171 54.840 -0.310 0.000 0.895 90 L CB 0.529 42.248 42.059 -0.567 0.000 1.147 90 L HN 0.991 nan 8.230 nan 0.000 0.483 91 I N 2.660 123.253 120.570 0.039 0.000 3.883 91 I HA 0.184 4.332 4.170 -0.038 0.000 0.305 91 I C -0.335 175.860 176.117 0.130 0.000 1.247 91 I CA 0.068 61.478 61.300 0.183 0.000 1.350 91 I CB 0.289 38.439 38.000 0.250 0.000 1.194 91 I HN 0.889 nan 8.210 nan 0.000 0.441 92 Q N 0.676 120.520 119.800 0.073 0.000 2.647 92 Q HA 0.367 4.684 4.340 -0.038 0.000 0.283 92 Q C -1.364 174.740 176.000 0.173 0.000 0.943 92 Q CA -0.795 55.096 55.803 0.146 0.000 0.813 92 Q CB 1.260 30.034 28.738 0.061 0.000 1.477 92 Q HN 0.164 nan 8.270 nan 0.000 0.393 93 F N -0.596 119.429 119.950 0.125 0.000 2.565 93 F HA 0.905 5.412 4.527 -0.032 0.000 0.313 93 F C -1.089 174.677 175.800 -0.056 0.000 1.091 93 F CA -0.607 57.367 58.000 -0.043 0.000 0.915 93 F CB 1.851 40.798 39.000 -0.089 0.000 1.208 93 F HN 0.839 nan 8.300 nan 0.000 0.453 94 H N 0.287 119.428 119.070 0.117 0.000 2.960 94 H HA 0.664 5.202 4.556 -0.030 0.000 0.338 94 H C -2.137 172.977 175.328 -0.356 0.000 1.261 94 H CA -1.163 54.807 56.048 -0.130 0.000 1.136 94 H CB 1.955 31.648 29.762 -0.114 0.000 1.875 94 H HN 0.656 nan 8.280 nan 0.000 0.550 95 F N -0.293 119.537 119.950 -0.199 0.000 2.618 95 F HA 0.485 4.985 4.527 -0.045 0.000 0.332 95 F C 0.139 175.810 175.800 -0.214 0.000 1.061 95 F CA -0.633 57.313 58.000 -0.089 0.000 0.974 95 F CB 1.877 40.930 39.000 0.088 0.000 1.310 95 F HN 0.429 nan 8.300 nan 0.000 0.491 96 H N 0.098 119.449 119.070 0.468 0.000 2.759 96 H HA 0.299 4.835 4.556 -0.033 0.000 0.354 96 H C -1.637 173.946 175.328 0.425 0.000 1.074 96 H CA -0.929 55.254 56.048 0.226 0.000 1.226 96 H CB 1.960 31.848 29.762 0.210 0.000 1.648 96 H HN 0.790 nan 8.280 nan 0.000 0.529 97 W N 1.826 123.366 121.300 0.400 0.000 3.062 97 W HA 0.719 5.344 4.660 -0.059 0.000 0.336 97 W C -0.748 175.995 176.519 0.372 0.000 1.224 97 W CA -1.350 56.203 57.345 0.347 0.000 1.159 97 W CB 0.618 30.302 29.460 0.374 0.000 1.454 97 W HN 0.688 nan 8.180 nan 0.000 0.569 98 G N -0.212 108.862 108.800 0.456 0.000 2.667 98 G HA2 0.441 4.378 3.960 -0.038 0.000 0.310 98 G HA3 0.441 4.378 3.960 -0.038 0.000 0.310 98 G C 0.063 175.193 174.900 0.383 0.000 1.259 98 G CA -0.521 44.825 45.100 0.410 0.000 1.019 98 G HN 0.839 nan 8.290 nan 0.000 0.496 99 S N -1.262 114.622 115.700 0.307 0.000 2.558 99 S HA 0.293 4.741 4.470 -0.038 0.000 0.217 99 S C 0.582 175.291 174.600 0.182 0.000 0.975 99 S CA 0.053 58.395 58.200 0.237 0.000 0.912 99 S CB -0.337 62.977 63.200 0.191 0.000 0.776 99 S HN 0.309 nan 8.310 nan 0.000 0.526 100 L N 0.303 121.631 121.223 0.174 0.000 2.341 100 L HA 0.501 4.818 4.340 -0.038 0.000 0.254 100 L C 0.031 176.964 176.870 0.104 0.000 1.040 100 L CA -0.859 54.052 54.840 0.117 0.000 0.837 100 L CB 1.211 43.328 42.059 0.097 0.000 1.425 100 L HN -0.209 nan 8.230 nan 0.000 0.414 101 D N 0.795 121.236 120.400 0.068 0.000 2.312 101 D HA -0.038 4.579 4.640 -0.038 0.000 0.211 101 D C 1.550 177.867 176.300 0.028 0.000 0.964 101 D CA 1.036 55.068 54.000 0.053 0.000 0.877 101 D CB 0.212 41.031 40.800 0.032 0.000 0.924 101 D HN 0.794 nan 8.370 nan 0.000 0.515 102 G N 0.237 109.045 108.800 0.012 0.000 3.233 102 G HA2 0.061 3.998 3.960 -0.038 0.000 0.227 102 G HA3 0.061 3.998 3.960 -0.038 0.000 0.227 102 G C 0.291 175.149 174.900 -0.069 0.000 1.175 102 G CA -0.138 44.942 45.100 -0.033 0.000 0.781 102 G HN 0.315 nan 8.290 nan 0.000 0.542 103 Q N -3.164 116.601 119.800 -0.058 0.000 2.472 103 Q HA 0.603 4.920 4.340 -0.038 0.000 0.281 103 Q C -0.012 175.864 176.000 -0.207 0.000 0.997 103 Q CA -0.575 55.105 55.803 -0.205 0.000 0.828 103 Q CB 1.564 30.236 28.738 -0.110 0.000 1.443 103 Q HN 0.300 nan 8.270 nan 0.000 0.390 104 G N 0.648 109.106 108.800 -0.570 0.000 3.465 104 G HA2 -0.115 3.822 3.960 -0.038 0.000 0.219 104 G HA3 -0.115 3.822 3.960 -0.038 0.000 0.219 104 G C 0.061 174.828 174.900 -0.223 0.000 0.984 104 G CA 0.112 45.016 45.100 -0.326 0.000 0.864 104 G HN 1.081 nan 8.290 nan 0.000 0.485 105 S N 0.342 115.955 115.700 -0.145 0.000 2.603 105 S HA 0.605 5.053 4.470 -0.038 0.000 0.268 105 S C 0.795 175.368 174.600 -0.045 0.000 1.317 105 S CA 0.456 58.724 58.200 0.113 0.000 1.012 105 S CB 2.087 65.522 63.200 0.393 0.000 0.926 105 S HN 0.297 nan 8.310 nan 0.000 0.539 106 E N 0.458 120.728 120.200 0.116 0.000 2.132 106 E HA 0.044 4.371 4.350 -0.038 0.000 0.193 106 E C -0.122 176.441 176.600 -0.062 0.000 0.951 106 E CA 0.479 56.899 56.400 0.034 0.000 0.843 106 E CB -0.152 29.533 29.700 -0.025 0.000 0.807 106 E HN 0.758 nan 8.360 nan 0.000 0.467 107 H N 0.739 119.887 119.070 0.130 0.000 2.562 107 H HA 0.162 4.695 4.556 -0.038 0.000 0.352 107 H C -0.038 175.429 175.328 0.230 0.000 1.125 107 H CA 0.378 56.511 56.048 0.142 0.000 1.379 107 H CB 1.038 30.911 29.762 0.185 0.000 1.464 107 H HN -0.005 nan 8.280 nan 0.000 0.563 108 T N -0.693 113.960 114.554 0.166 0.000 2.916 108 T HA 0.599 4.926 4.350 -0.038 0.000 0.292 108 T C -0.828 173.848 174.700 -0.039 0.000 1.055 108 T CA -1.033 61.083 62.100 0.026 0.000 1.009 108 T CB 1.298 70.130 68.868 -0.059 0.000 1.118 108 T HN 0.263 nan 8.240 nan 0.000 0.497 109 V N 2.185 122.030 119.914 -0.115 0.000 2.378 109 V HA 0.354 4.451 4.120 -0.038 0.000 0.288 109 V C -0.370 175.644 176.094 -0.134 0.000 1.016 109 V CA -0.674 61.526 62.300 -0.166 0.000 0.840 109 V CB 0.733 32.483 31.823 -0.123 0.000 0.994 109 V HN 1.107 nan 8.190 nan 0.000 0.431 110 D N 4.590 124.911 120.400 -0.132 0.000 2.708 110 D HA -0.183 4.435 4.640 -0.038 0.000 0.236 110 D C 1.010 177.264 176.300 -0.076 0.000 1.146 110 D CA 0.996 54.949 54.000 -0.078 0.000 0.662 110 D CB -0.459 40.319 40.800 -0.038 0.000 1.059 110 D HN 0.891 nan 8.370 nan 0.000 0.428 111 K N -2.729 117.616 120.400 -0.091 0.000 3.547 111 K HA -0.259 4.038 4.320 -0.038 0.000 0.309 111 K C 0.532 177.061 176.600 -0.118 0.000 1.324 111 K CA 1.211 57.446 56.287 -0.087 0.000 0.988 111 K CB -1.241 31.221 32.500 -0.064 0.000 1.261 111 K HN 0.538 nan 8.250 nan 0.000 0.444 112 K N 2.352 122.657 120.400 -0.158 0.000 2.276 112 K HA 0.189 4.486 4.320 -0.038 0.000 0.285 112 K C -0.462 175.950 176.600 -0.312 0.000 1.062 112 K CA -0.195 55.943 56.287 -0.248 0.000 0.918 112 K CB 0.649 32.968 32.500 -0.302 0.000 1.055 112 K HN -0.031 nan 8.250 nan 0.000 0.477 113 K N 3.288 123.505 120.400 -0.305 0.000 2.156 113 K HA 0.202 4.500 4.320 -0.038 0.000 0.271 113 K C -0.934 175.466 176.600 -0.333 0.000 0.995 113 K CA -0.584 55.546 56.287 -0.262 0.000 0.890 113 K CB 0.889 33.234 32.500 -0.258 0.000 1.073 113 K HN 0.394 nan 8.250 nan 0.000 0.454 114 Y N -0.156 120.056 120.300 -0.147 0.000 2.488 114 Y HA 0.219 4.746 4.550 -0.039 0.000 0.325 114 Y C 1.316 177.216 175.900 0.000 0.000 1.204 114 Y CA -0.314 57.752 58.100 -0.056 0.000 1.229 114 Y CB 1.359 39.828 38.460 0.015 0.000 1.274 114 Y HN 0.741 nan 8.280 nan 0.000 0.493 115 A N 1.180 124.139 122.820 0.232 0.000 1.972 115 A HA 0.291 4.588 4.320 -0.038 0.000 0.219 115 A C 0.829 178.569 177.584 0.261 0.000 1.169 115 A CA 1.839 53.985 52.037 0.182 0.000 0.635 115 A CB -0.546 18.546 19.000 0.152 0.000 0.810 115 A HN 0.801 nan 8.150 nan 0.000 0.446 116 A N -2.474 120.549 122.820 0.339 0.000 2.511 116 A HA 0.676 4.974 4.320 -0.038 0.000 0.293 116 A C -1.033 176.813 177.584 0.436 0.000 1.098 116 A CA -0.161 52.140 52.037 0.440 0.000 0.643 116 A CB 0.711 20.043 19.000 0.554 0.000 1.302 116 A HN 0.346 nan 8.150 nan 0.000 0.446 117 Q N -0.089 119.978 119.800 0.445 0.000 2.295 117 Q HA 0.551 4.868 4.340 -0.038 0.000 0.268 117 Q C -2.322 173.748 176.000 0.117 0.000 1.010 117 Q CA -0.659 55.303 55.803 0.266 0.000 0.856 117 Q CB 2.052 30.929 28.738 0.232 0.000 1.349 117 Q HN 1.009 nan 8.270 nan 0.000 0.412 118 L N 3.464 124.651 121.223 -0.060 0.000 2.322 118 L HA 0.530 4.848 4.340 -0.038 0.000 0.279 118 L C -1.609 175.131 176.870 -0.216 0.000 1.036 118 L CA 0.032 54.636 54.840 -0.393 0.000 0.807 118 L CB 1.391 43.165 42.059 -0.474 0.000 1.226 118 L HN 0.743 nan 8.230 nan 0.000 0.433 119 H N 5.109 124.013 119.070 -0.277 0.000 2.727 119 H HA 0.489 5.022 4.556 -0.039 0.000 0.330 119 H C -1.163 174.019 175.328 -0.244 0.000 0.986 119 H CA -0.846 55.092 56.048 -0.184 0.000 1.251 119 H CB 1.473 31.120 29.762 -0.192 0.000 1.493 119 H HN 0.432 nan 8.280 nan 0.000 0.515 120 L N 4.570 125.799 121.223 0.009 0.000 2.264 120 L HA 0.222 4.540 4.340 -0.038 0.000 0.287 120 L C -0.386 176.455 176.870 -0.047 0.000 1.039 120 L CA -0.499 54.329 54.840 -0.020 0.000 0.829 120 L CB 1.043 43.119 42.059 0.028 0.000 1.211 120 L HN 0.391 nan 8.230 nan 0.000 0.427 121 V N 2.807 122.667 119.914 -0.091 0.000 2.498 121 V HA 0.351 4.448 4.120 -0.038 0.000 0.279 121 V C -0.404 175.613 176.094 -0.127 0.000 1.048 121 V CA -0.605 61.698 62.300 0.004 0.000 0.967 121 V CB 0.739 32.654 31.823 0.152 0.000 0.988 121 V HN 0.645 nan 8.190 nan 0.000 0.473 122 H N 3.227 122.395 119.070 0.163 0.000 2.717 122 H HA 0.598 5.133 4.556 -0.035 0.000 0.366 122 H C -0.764 174.810 175.328 0.410 0.000 1.132 122 H CA -0.681 55.498 56.048 0.219 0.000 1.180 122 H CB 1.443 31.279 29.762 0.124 0.000 1.678 122 H HN 0.809 nan 8.280 nan 0.000 0.537 123 W N 1.516 123.049 121.300 0.388 0.000 2.689 123 W HA 0.438 5.076 4.660 -0.037 0.000 0.340 123 W C -0.636 175.871 176.519 -0.020 0.000 1.060 123 W CA -0.914 56.589 57.345 0.264 0.000 1.218 123 W CB 0.923 30.558 29.460 0.291 0.000 1.410 123 W HN 0.463 nan 8.180 nan 0.000 0.528 124 N N 3.306 121.935 118.700 -0.119 0.000 2.406 124 N HA -0.017 4.701 4.740 -0.038 0.000 0.265 124 N C 0.641 176.014 175.510 -0.229 0.000 1.203 124 N CA 0.551 53.212 53.050 -0.647 0.000 0.945 124 N CB 0.801 39.021 38.487 -0.446 0.000 1.165 124 N HN 0.545 nan 8.380 nan 0.000 0.485 128 Y N 1.686 122.026 120.300 0.067 0.000 2.466 128 Y HA 0.331 4.859 4.550 -0.038 0.000 0.272 128 Y C 1.859 177.834 175.900 0.124 0.000 1.169 128 Y CA 0.725 58.876 58.100 0.085 0.000 1.285 128 Y CB 0.848 39.346 38.460 0.064 0.000 1.078 128 Y HN 0.480 nan 8.280 nan 0.000 0.523 129 G N 0.734 109.736 108.800 0.338 0.000 3.444 129 G HA2 -0.368 3.569 3.960 -0.038 0.000 0.222 129 G HA3 -0.368 3.569 3.960 -0.038 0.000 0.222 129 G C -0.040 174.956 174.900 0.160 0.000 1.358 129 G CA 0.741 45.998 45.100 0.262 0.000 0.880 129 G HN 0.501 nan 8.290 nan 0.000 0.555 130 D N -1.607 118.739 120.400 -0.090 0.000 2.579 130 D HA 0.602 5.219 4.640 -0.038 0.000 0.257 130 D C 0.606 176.524 176.300 -0.636 0.000 1.176 130 D CA -0.423 53.256 54.000 -0.535 0.000 0.914 130 D CB 0.222 40.861 40.800 -0.269 0.000 1.431 130 D HN 0.256 nan 8.370 nan 0.000 0.454 131 F N 0.797 120.127 119.950 -1.035 0.000 2.161 131 F HA 0.068 4.575 4.527 -0.034 0.000 0.300 131 F C 2.102 177.719 175.800 -0.305 0.000 1.089 131 F CA 2.249 59.830 58.000 -0.697 0.000 1.282 131 F CB -0.258 38.352 39.000 -0.651 0.000 1.010 131 F HN 0.523 nan 8.300 nan 0.000 0.485 132 G N 0.163 108.856 108.800 -0.178 0.000 2.422 132 G HA2 -0.196 3.742 3.960 -0.038 0.000 0.218 132 G HA3 -0.196 3.742 3.960 -0.038 0.000 0.218 132 G C 1.708 176.481 174.900 -0.212 0.000 1.140 132 G CA 0.593 45.599 45.100 -0.157 0.000 0.775 132 G HN 0.204 nan 8.290 nan 0.000 0.545 133 K N 0.862 121.142 120.400 -0.198 0.000 2.098 133 K HA 0.242 4.539 4.320 -0.038 0.000 0.203 133 K C 2.847 179.271 176.600 -0.293 0.000 1.051 133 K CA 0.918 57.095 56.287 -0.183 0.000 0.957 133 K CB -0.859 31.591 32.500 -0.083 0.000 0.738 133 K HN 0.202 nan 8.250 nan 0.000 0.447 134 A N 2.036 124.701 122.820 -0.259 0.000 1.917 134 A HA -0.163 4.134 4.320 -0.038 0.000 0.219 134 A C 2.320 179.678 177.584 -0.376 0.000 1.182 134 A CA 2.290 54.171 52.037 -0.261 0.000 0.633 134 A CB -1.020 17.995 19.000 0.026 0.000 0.819 134 A HN 0.172 nan 8.150 nan 0.000 0.448 135 V N -2.600 117.026 119.914 -0.479 0.000 3.078 135 V HA -0.154 3.944 4.120 -0.038 0.000 0.265 135 V C 1.585 177.520 176.094 -0.265 0.000 1.122 135 V CA 1.760 63.823 62.300 -0.394 0.000 1.141 135 V CB -0.843 30.711 31.823 -0.449 0.000 0.735 135 V HN 0.569 nan 8.190 nan 0.000 0.498 136 Q N 0.264 119.895 119.800 -0.282 0.000 2.444 136 Q HA 0.188 4.506 4.340 -0.038 0.000 0.206 136 Q C 0.276 176.131 176.000 -0.242 0.000 0.948 136 Q CA 0.460 56.129 55.803 -0.223 0.000 0.946 136 Q CB 0.042 28.653 28.738 -0.211 0.000 1.027 136 Q HN 0.717 nan 8.270 nan 0.000 0.513 137 Q N 0.761 120.369 119.800 -0.320 0.000 2.345 137 Q HA 0.247 4.564 4.340 -0.038 0.000 0.268 137 Q C -1.814 174.114 176.000 -0.121 0.000 1.054 137 Q CA -2.094 53.537 55.803 -0.287 0.000 0.835 137 Q CB 1.571 29.923 28.738 -0.644 0.000 1.339 137 Q HN -0.107 nan 8.270 nan 0.000 0.447 138 P HA -0.152 nan 4.420 nan 0.000 0.221 138 P C -0.007 177.323 177.300 0.050 0.000 1.145 138 P CA 1.365 64.472 63.100 0.012 0.000 0.795 138 P CB 0.374 32.092 31.700 0.029 0.000 0.775 139 D N -1.462 119.000 120.400 0.104 0.000 2.891 139 D HA 0.181 4.798 4.640 -0.038 0.000 0.312 139 D C 1.396 177.885 176.300 0.314 0.000 1.354 139 D CA -0.659 53.461 54.000 0.198 0.000 0.838 139 D CB -0.634 40.305 40.800 0.231 0.000 1.117 139 D HN -0.007 nan 8.370 nan 0.000 0.473 140 G N 0.331 109.234 108.800 0.170 0.000 2.404 140 G HA2 0.134 4.071 3.960 -0.038 0.000 0.213 140 G HA3 0.134 4.071 3.960 -0.038 0.000 0.213 140 G C 0.679 175.768 174.900 0.314 0.000 1.189 140 G CA 0.216 45.422 45.100 0.176 0.000 0.796 140 G HN 0.290 nan 8.290 nan 0.000 0.532 141 L N 0.129 121.486 121.223 0.223 0.000 2.330 141 L HA 0.740 5.057 4.340 -0.038 0.000 0.271 141 L C -0.472 176.446 176.870 0.079 0.000 1.013 141 L CA -1.079 53.917 54.840 0.260 0.000 0.816 141 L CB 2.238 44.359 42.059 0.103 0.000 1.287 141 L HN 0.099 nan 8.230 nan 0.000 0.435 142 A N 2.050 124.859 122.820 -0.019 0.000 2.363 142 A HA 0.671 4.968 4.320 -0.038 0.000 0.296 142 A C -0.758 176.668 177.584 -0.264 0.000 1.237 142 A CA -0.442 51.351 52.037 -0.407 0.000 0.773 142 A CB 1.056 19.528 19.000 -0.879 0.000 1.153 142 A HN 0.370 nan 8.150 nan 0.000 0.473 143 V N 2.982 122.595 119.914 -0.501 0.000 2.427 143 V HA 0.402 4.500 4.120 -0.038 0.000 0.286 143 V C -0.364 175.519 176.094 -0.351 0.000 1.034 143 V CA -0.619 61.371 62.300 -0.517 0.000 0.893 143 V CB 1.341 32.425 31.823 -1.233 0.000 0.982 143 V HN 0.749 nan 8.190 nan 0.000 0.452 144 L N 5.068 126.241 121.223 -0.083 0.000 2.262 144 L HA 0.778 5.095 4.340 -0.038 0.000 0.288 144 L C 0.533 177.459 176.870 0.095 0.000 1.035 144 L CA 0.183 55.015 54.840 -0.013 0.000 0.820 144 L CB 0.684 42.756 42.059 0.022 0.000 1.204 144 L HN 0.747 nan 8.230 nan 0.000 0.424 145 G N 5.753 114.646 108.800 0.155 0.000 2.367 145 G HA2 0.652 4.590 3.960 -0.038 0.000 0.314 145 G HA3 0.652 4.590 3.960 -0.038 0.000 0.314 145 G C -0.932 173.907 174.900 -0.102 0.000 1.130 145 G CA -0.356 44.846 45.100 0.170 0.000 0.864 145 G HN 0.558 nan 8.290 nan 0.000 0.486 146 I N 0.952 121.424 120.570 -0.162 0.000 2.569 146 I HA 0.326 4.474 4.170 -0.038 0.000 0.290 146 I C -0.934 175.062 176.117 -0.202 0.000 1.088 146 I CA -0.599 60.591 61.300 -0.184 0.000 1.047 146 I CB 2.241 40.207 38.000 -0.057 0.000 1.237 146 I HN 0.277 nan 8.210 nan 0.000 0.421 147 F N 5.906 125.813 119.950 -0.072 0.000 2.375 147 F HA 0.500 5.004 4.527 -0.038 0.000 0.333 147 F C -0.194 175.562 175.800 -0.072 0.000 1.104 147 F CA -0.528 57.352 58.000 -0.199 0.000 1.149 147 F CB 0.758 39.255 39.000 -0.838 0.000 1.190 147 F HN 0.110 nan 8.300 nan 0.000 0.533 148 L N 3.131 124.515 121.223 0.268 0.000 2.356 148 L HA 0.433 4.750 4.340 -0.038 0.000 0.277 148 L C -0.361 176.675 176.870 0.277 0.000 0.996 148 L CA -0.729 54.257 54.840 0.243 0.000 0.822 148 L CB 1.743 43.964 42.059 0.270 0.000 1.256 148 L HN 0.595 nan 8.230 nan 0.000 0.413 149 K N 2.123 122.663 120.400 0.234 0.000 2.221 149 K HA 0.794 5.091 4.320 -0.038 0.000 0.243 149 K C -1.183 175.489 176.600 0.120 0.000 0.968 149 K CA -0.888 55.536 56.287 0.228 0.000 0.846 149 K CB 2.077 34.727 32.500 0.251 0.000 1.141 149 K HN 0.179 nan 8.250 nan 0.000 0.434 150 V N 1.836 121.799 119.914 0.082 0.000 2.385 150 V HA 0.459 4.557 4.120 -0.038 0.000 0.269 150 V C 0.427 176.538 176.094 0.029 0.000 1.043 150 V CA 0.533 62.855 62.300 0.036 0.000 0.906 150 V CB 0.361 32.195 31.823 0.019 0.000 0.995 150 V HN 1.106 nan 8.190 nan 0.000 0.467 151 G N 3.831 112.643 108.800 0.020 0.000 3.349 151 G HA2 0.293 4.230 3.960 -0.038 0.000 0.155 151 G HA3 0.293 4.230 3.960 -0.038 0.000 0.155 151 G C 0.060 174.965 174.900 0.009 0.000 1.219 151 G CA 0.394 45.504 45.100 0.017 0.000 1.356 151 G HN 0.767 nan 8.290 nan 0.000 0.687 152 S N 0.211 115.919 115.700 0.013 0.000 2.634 152 S HA 0.686 5.134 4.470 -0.038 0.000 0.261 152 S C 0.346 174.949 174.600 0.006 0.000 1.271 152 S CA 0.456 58.661 58.200 0.009 0.000 0.985 152 S CB 1.299 64.507 63.200 0.013 0.000 0.968 152 S HN 1.696 nan 8.310 nan 0.000 0.568 153 A N 0.540 123.362 122.820 0.003 0.000 2.310 153 A HA 0.613 4.910 4.320 -0.038 0.000 0.299 153 A C -0.069 177.526 177.584 0.018 0.000 1.147 153 A CA -0.744 51.294 52.037 0.001 0.000 0.818 153 A CB 0.354 19.351 19.000 -0.006 0.000 1.096 153 A HN 0.715 nan 8.150 nan 0.000 0.495 154 K N 3.349 123.765 120.400 0.027 0.000 2.263 154 K HA 0.411 4.708 4.320 -0.038 0.000 0.282 154 K C -2.251 174.389 176.600 0.065 0.000 1.089 154 K CA -2.163 54.156 56.287 0.054 0.000 0.907 154 K CB 0.815 33.362 32.500 0.078 0.000 1.148 154 K HN 0.310 nan 8.250 nan 0.000 0.470 155 P HA -0.124 nan 4.420 nan 0.000 0.214 155 P C 0.878 178.239 177.300 0.102 0.000 1.163 155 P CA 1.312 64.450 63.100 0.064 0.000 0.889 155 P CB 0.152 31.880 31.700 0.046 0.000 0.790 156 G N -0.859 108.006 108.800 0.108 0.000 2.564 156 G HA2 -0.198 3.739 3.960 -0.038 0.000 0.216 156 G HA3 -0.198 3.739 3.960 -0.038 0.000 0.216 156 G C 1.256 176.337 174.900 0.301 0.000 1.124 156 G CA 0.291 45.480 45.100 0.149 0.000 0.764 156 G HN 0.240 nan 8.290 nan 0.000 0.550 157 L N -0.773 120.617 121.223 0.277 0.000 2.556 157 L HA 0.355 4.672 4.340 -0.038 0.000 0.226 157 L C 2.425 179.462 176.870 0.278 0.000 1.089 157 L CA 0.798 55.849 54.840 0.353 0.000 0.864 157 L CB 0.168 42.379 42.059 0.253 0.000 1.067 157 L HN 0.162 nan 8.230 nan 0.000 0.477 158 Q N 0.615 120.530 119.800 0.192 0.000 2.135 158 Q HA -0.287 4.030 4.340 -0.038 0.000 0.204 158 Q C 2.198 178.301 176.000 0.173 0.000 0.981 158 Q CA 2.210 58.091 55.803 0.131 0.000 0.856 158 Q CB -0.225 28.565 28.738 0.086 0.000 0.902 158 Q HN 0.529 nan 8.270 nan 0.000 0.425 159 K N -1.058 119.505 120.400 0.272 0.000 2.113 159 K HA -0.151 4.146 4.320 -0.038 0.000 0.208 159 K C 1.671 178.477 176.600 0.343 0.000 1.047 159 K CA 1.620 58.098 56.287 0.318 0.000 0.928 159 K CB -0.057 32.716 32.500 0.456 0.000 0.716 159 K HN 0.166 nan 8.250 nan 0.000 0.446 160 V N 0.349 120.455 119.914 0.319 0.000 2.453 160 V HA -0.177 3.921 4.120 -0.038 0.000 0.247 160 V C 2.248 178.316 176.094 -0.043 0.000 1.048 160 V CA 1.287 63.638 62.300 0.085 0.000 1.049 160 V CB -0.009 31.885 31.823 0.119 0.000 0.672 160 V HN 0.160 nan 8.190 nan 0.000 0.457 161 V N 0.448 120.385 119.914 0.039 0.000 2.392 161 V HA -0.261 3.836 4.120 -0.038 0.000 0.249 161 V C 2.271 178.327 176.094 -0.063 0.000 1.059 161 V CA 2.145 64.429 62.300 -0.026 0.000 1.051 161 V CB -0.654 31.154 31.823 -0.025 0.000 0.658 161 V HN 0.581 nan 8.190 nan 0.000 0.455 162 D N -0.452 119.941 120.400 -0.011 0.000 2.117 162 D HA -0.118 4.500 4.640 -0.038 0.000 0.198 162 D C 2.065 178.342 176.300 -0.037 0.000 0.982 162 D CA 1.288 55.282 54.000 -0.010 0.000 0.828 162 D CB -0.321 40.501 40.800 0.036 0.000 0.967 162 D HN 0.349 nan 8.370 nan 0.000 0.464 163 V N 1.224 121.116 119.914 -0.037 0.000 3.141 163 V HA -0.097 4.000 4.120 -0.038 0.000 0.265 163 V C 2.189 178.174 176.094 -0.182 0.000 1.126 163 V CA 0.548 62.805 62.300 -0.072 0.000 1.141 163 V CB -0.421 31.384 31.823 -0.030 0.000 0.743 163 V HN 0.182 nan 8.190 nan 0.000 0.492 164 L N -0.331 120.737 121.223 -0.258 0.000 2.189 164 L HA -0.199 4.118 4.340 -0.038 0.000 0.214 164 L C 2.240 178.985 176.870 -0.209 0.000 1.097 164 L CA 1.702 56.343 54.840 -0.332 0.000 0.764 164 L CB -0.734 41.090 42.059 -0.392 0.000 0.900 164 L HN 0.374 nan 8.230 nan 0.000 0.436 165 D N -0.363 119.954 120.400 -0.139 0.000 2.144 165 D HA -0.118 4.499 4.640 -0.038 0.000 0.200 165 D C 2.292 178.542 176.300 -0.084 0.000 0.978 165 D CA 1.196 55.140 54.000 -0.095 0.000 0.833 165 D CB 0.078 40.839 40.800 -0.066 0.000 0.961 165 D HN 0.193 nan 8.370 nan 0.000 0.470 166 S N 0.304 115.952 115.700 -0.087 0.000 2.474 166 S HA -0.051 4.396 4.470 -0.038 0.000 0.235 166 S C 1.688 176.241 174.600 -0.079 0.000 0.997 166 S CA 0.396 58.554 58.200 -0.070 0.000 0.949 166 S CB -0.017 63.146 63.200 -0.061 0.000 0.766 166 S HN 0.485 nan 8.310 nan 0.000 0.517 167 I N -2.240 118.265 120.570 -0.109 0.000 3.426 167 I HA 0.414 4.562 4.170 -0.038 0.000 0.329 167 I C 1.058 177.123 176.117 -0.087 0.000 1.553 167 I CA -0.380 60.860 61.300 -0.099 0.000 1.019 167 I CB 0.186 38.108 38.000 -0.131 0.000 1.376 167 I HN -0.078 nan 8.210 nan 0.000 0.525 168 K N 2.283 122.636 120.400 -0.077 0.000 2.113 168 K HA -0.100 4.197 4.320 -0.038 0.000 0.208 168 K C 0.738 177.320 176.600 -0.030 0.000 1.047 168 K CA 2.038 58.289 56.287 -0.059 0.000 0.928 168 K CB 0.025 32.496 32.500 -0.050 0.000 0.716 168 K HN 0.677 nan 8.250 nan 0.000 0.446 169 T N -1.223 113.317 114.554 -0.023 0.000 2.918 169 T HA 0.210 4.537 4.350 -0.038 0.000 0.286 169 T C -0.521 174.175 174.700 -0.008 0.000 1.026 169 T CA -1.113 60.983 62.100 -0.008 0.000 1.031 169 T CB 1.941 70.806 68.868 -0.006 0.000 1.046 169 T HN 0.096 nan 8.240 nan 0.000 0.479 170 K N 0.545 120.944 120.400 -0.000 0.000 2.530 170 K HA 0.207 4.504 4.320 -0.038 0.000 0.280 170 K C 1.364 177.950 176.600 -0.024 0.000 1.004 170 K CA 1.405 57.682 56.287 -0.018 0.000 1.071 170 K CB -0.673 31.807 32.500 -0.033 0.000 0.876 170 K HN 1.148 nan 8.250 nan 0.000 0.487 171 G N 3.373 112.156 108.800 -0.028 0.000 2.308 171 G HA2 -0.210 3.727 3.960 -0.038 0.000 0.221 171 G HA3 -0.210 3.727 3.960 -0.038 0.000 0.221 171 G C -0.438 174.448 174.900 -0.024 0.000 1.032 171 G CA -0.105 44.980 45.100 -0.025 0.000 0.623 171 G HN 0.600 nan 8.290 nan 0.000 0.506 172 K N 1.667 122.052 120.400 -0.026 0.000 2.319 172 K HA 0.560 4.858 4.320 -0.038 0.000 0.265 172 K C 0.547 177.124 176.600 -0.038 0.000 1.000 172 K CA 0.785 57.053 56.287 -0.031 0.000 0.943 172 K CB 1.303 33.781 32.500 -0.036 0.000 0.950 172 K HN 1.073 nan 8.250 nan 0.000 0.485 173 S N -1.160 114.516 115.700 -0.040 0.000 2.618 173 S HA 0.860 5.307 4.470 -0.038 0.000 0.277 173 S C -1.346 173.228 174.600 -0.045 0.000 1.138 173 S CA -0.837 57.334 58.200 -0.048 0.000 0.844 173 S CB 2.227 65.403 63.200 -0.039 0.000 1.127 173 S HN 0.765 nan 8.310 nan 0.000 0.474 174 A N 0.813 123.606 122.820 -0.046 0.000 2.566 174 A HA 0.622 4.920 4.320 -0.038 0.000 0.297 174 A C -1.272 176.321 177.584 0.016 0.000 1.059 174 A CA -0.820 51.206 52.037 -0.019 0.000 0.691 174 A CB 0.842 19.828 19.000 -0.024 0.000 1.282 174 A HN 0.823 nan 8.150 nan 0.000 0.401 175 D N 0.200 120.619 120.400 0.032 0.000 2.478 175 D HA 0.226 4.843 4.640 -0.038 0.000 0.234 175 D C -1.012 175.380 176.300 0.152 0.000 1.154 175 D CA 1.588 55.620 54.000 0.053 0.000 0.874 175 D CB 0.604 41.418 40.800 0.024 0.000 1.198 175 D HN 0.417 nan 8.370 nan 0.000 0.455 176 F N 1.420 121.316 119.950 -0.089 0.000 2.883 176 F HA 0.036 4.547 4.527 -0.027 0.000 0.383 176 F C 0.044 175.798 175.800 -0.078 0.000 1.342 176 F CA -0.457 57.486 58.000 -0.094 0.000 1.150 176 F CB 0.296 39.199 39.000 -0.162 0.000 2.189 176 F HN 0.130 nan 8.300 nan 0.000 0.593 177 T N -1.434 113.013 114.554 -0.180 0.000 2.816 177 T HA 0.261 4.588 4.350 -0.038 0.000 0.282 177 T C 0.690 175.268 174.700 -0.203 0.000 0.993 177 T CA -0.202 61.807 62.100 -0.151 0.000 0.994 177 T CB 0.936 69.757 68.868 -0.079 0.000 1.025 177 T HN 0.423 nan 8.240 nan 0.000 0.529 178 N N -0.825 117.812 118.700 -0.104 0.000 2.693 178 N HA -0.184 4.533 4.740 -0.038 0.000 0.249 178 N C -0.821 174.648 175.510 -0.068 0.000 1.119 178 N CA 0.506 53.513 53.050 -0.072 0.000 0.717 178 N CB -1.559 36.886 38.487 -0.069 0.000 1.071 178 N HN 0.711 nan 8.380 nan 0.000 0.555 179 F N 1.857 121.687 119.950 -0.200 0.000 2.411 179 F HA 0.323 4.833 4.527 -0.029 0.000 0.350 179 F C 0.390 176.272 175.800 0.136 0.000 1.114 179 F CA -0.996 56.949 58.000 -0.091 0.000 1.135 179 F CB 0.784 39.730 39.000 -0.091 0.000 1.120 179 F HN -0.146 nan 8.300 nan 0.000 0.495 180 D N 8.412 128.419 120.400 -0.655 0.000 2.359 180 D HA 0.297 4.914 4.640 -0.038 0.000 0.230 180 D C -1.662 174.363 176.300 -0.459 0.000 1.118 180 D CA -2.254 51.535 54.000 -0.351 0.000 0.844 180 D CB 1.468 42.145 40.800 -0.204 0.000 1.059 180 D HN 0.291 nan 8.370 nan 0.000 0.493 181 P HA -0.064 nan 4.420 nan 0.000 0.234 181 P C 0.934 178.298 177.300 0.107 0.000 1.167 181 P CA 0.350 63.506 63.100 0.093 0.000 0.763 181 P CB 0.406 32.105 31.700 -0.001 0.000 0.835 182 R N -0.236 120.330 120.500 0.109 0.000 2.235 182 R HA 0.038 4.355 4.340 -0.038 0.000 0.213 182 R C 2.376 178.705 176.300 0.049 0.000 1.059 182 R CA 1.035 57.208 56.100 0.122 0.000 0.997 182 R CB -0.704 29.649 30.300 0.088 0.000 0.884 182 R HN 0.235 nan 8.270 nan 0.000 0.462 183 G N -0.014 108.788 108.800 0.003 0.000 2.712 183 G HA2 -0.080 3.857 3.960 -0.038 0.000 0.212 183 G HA3 -0.080 3.857 3.960 -0.038 0.000 0.212 183 G C 1.182 176.126 174.900 0.074 0.000 1.142 183 G CA 0.014 45.126 45.100 0.021 0.000 0.789 183 G HN 0.162 nan 8.290 nan 0.000 0.535 184 L N 0.204 121.481 121.223 0.089 0.000 2.529 184 L HA 0.338 4.655 4.340 -0.038 0.000 0.223 184 L C 0.700 177.607 176.870 0.062 0.000 1.113 184 L CA -0.167 54.733 54.840 0.099 0.000 0.861 184 L CB -0.074 42.021 42.059 0.060 0.000 1.012 184 L HN 0.071 nan 8.230 nan 0.000 0.461 185 L N 1.958 123.213 121.223 0.055 0.000 2.397 185 L HA 0.263 4.581 4.340 -0.038 0.000 0.271 185 L C -1.824 175.059 176.870 0.020 0.000 1.148 185 L CA -1.566 53.293 54.840 0.032 0.000 0.825 185 L CB 0.223 42.294 42.059 0.020 0.000 1.117 185 L HN -0.115 nan 8.230 nan 0.000 0.456 186 P HA 0.107 nan 4.420 nan 0.000 0.279 186 P C 0.190 177.482 177.300 -0.014 0.000 1.276 186 P CA -0.555 62.548 63.100 0.004 0.000 0.801 186 P CB 1.160 32.861 31.700 0.003 0.000 1.127 187 E N -0.088 120.101 120.200 -0.017 0.000 2.077 187 E HA -0.097 4.231 4.350 -0.038 0.000 0.193 187 E C 0.539 177.113 176.600 -0.042 0.000 0.989 187 E CA 0.806 57.190 56.400 -0.027 0.000 0.800 187 E CB -0.023 29.663 29.700 -0.024 0.000 0.746 187 E HN 0.376 nan 8.360 nan 0.000 0.452 188 S N -0.622 115.044 115.700 -0.058 0.000 2.565 188 S HA 0.313 4.760 4.470 -0.038 0.000 0.290 188 S C 0.241 174.794 174.600 -0.078 0.000 1.150 188 S CA -0.761 57.390 58.200 -0.081 0.000 1.058 188 S CB 1.088 64.213 63.200 -0.125 0.000 1.032 188 S HN 0.291 nan 8.310 nan 0.000 0.510 189 L N 2.748 123.933 121.223 -0.063 0.000 2.965 189 L HA 0.338 4.655 4.340 -0.038 0.000 0.254 189 L C -0.353 176.549 176.870 0.055 0.000 1.220 189 L CA -0.302 54.526 54.840 -0.021 0.000 1.023 189 L CB -0.061 41.986 42.059 -0.020 0.000 1.355 189 L HN 0.539 nan 8.230 nan 0.000 0.545 190 D N 1.086 121.426 120.400 -0.099 0.000 2.414 190 D HA 0.284 4.902 4.640 -0.038 0.000 0.242 190 D C -0.338 175.873 176.300 -0.148 0.000 1.129 190 D CA 0.686 54.554 54.000 -0.220 0.000 0.885 190 D CB 0.718 41.102 40.800 -0.693 0.000 1.198 190 D HN 0.138 nan 8.370 nan 0.000 0.437 191 Y N -1.617 118.621 120.300 -0.103 0.000 2.744 191 Y HA 0.679 5.206 4.550 -0.037 0.000 0.330 191 Y C -1.466 174.431 175.900 -0.005 0.000 1.263 191 Y CA -1.420 56.625 58.100 -0.091 0.000 1.065 191 Y CB 1.180 39.644 38.460 0.007 0.000 1.306 191 Y HN 0.238 nan 8.280 nan 0.000 0.459 192 W N 0.405 121.989 121.300 0.473 0.000 2.844 192 W HA 0.619 5.256 4.660 -0.039 0.000 0.340 192 W C -0.970 175.800 176.519 0.418 0.000 1.093 192 W CA -0.755 56.787 57.345 0.328 0.000 1.212 192 W CB 2.370 31.993 29.460 0.272 0.000 1.422 192 W HN 0.718 nan 8.180 nan 0.000 0.515 193 T N 2.218 117.125 114.554 0.587 0.000 2.900 193 T HA 0.716 5.044 4.350 -0.038 0.000 0.303 193 T C -1.729 173.240 174.700 0.448 0.000 1.142 193 T CA -0.182 62.192 62.100 0.457 0.000 1.007 193 T CB 1.669 70.755 68.868 0.363 0.000 1.156 193 T HN 0.362 nan 8.240 nan 0.000 0.490 194 Y N 1.395 121.828 120.300 0.222 0.000 2.702 194 Y HA 0.739 5.267 4.550 -0.038 0.000 0.336 194 Y C -3.346 172.678 175.900 0.207 0.000 1.203 194 Y CA -2.272 55.935 58.100 0.178 0.000 1.072 194 Y CB 0.591 39.142 38.460 0.151 0.000 1.327 194 Y HN 0.431 nan 8.280 nan 0.000 0.456 195 P HA 0.577 nan 4.420 nan 0.000 0.290 195 P C -0.519 176.828 177.300 0.078 0.000 1.276 195 P CA 0.291 63.411 63.100 0.033 0.000 0.808 195 P CB 2.125 33.886 31.700 0.101 0.000 0.966 196 G N 1.276 110.126 108.800 0.082 0.000 2.772 196 G HA2 0.607 4.545 3.960 -0.038 0.000 0.284 196 G HA3 0.607 4.545 3.960 -0.038 0.000 0.284 196 G C -0.995 174.052 174.900 0.246 0.000 1.217 196 G CA -0.342 44.905 45.100 0.245 0.000 0.831 196 G HN 0.649 nan 8.290 nan 0.000 0.523 197 S N -1.489 114.411 115.700 0.333 0.000 2.811 197 S HA 0.759 5.207 4.470 -0.038 0.000 0.311 197 S C -0.403 174.405 174.600 0.348 0.000 1.152 197 S CA -0.766 57.580 58.200 0.244 0.000 0.864 197 S CB 1.041 64.335 63.200 0.156 0.000 1.226 197 S HN 0.631 nan 8.310 nan 0.000 0.541 198 L N 1.472 122.808 121.223 0.188 0.000 2.439 198 L HA 0.277 4.594 4.340 -0.038 0.000 0.269 198 L C 1.504 178.501 176.870 0.212 0.000 1.179 198 L CA -0.166 54.792 54.840 0.197 0.000 0.828 198 L CB 0.744 42.839 42.059 0.061 0.000 1.106 198 L HN 1.056 nan 8.230 nan 0.000 0.467 199 T N -3.182 111.551 114.554 0.299 0.000 3.169 199 T HA 0.093 4.420 4.350 -0.038 0.000 0.250 199 T C 0.456 175.283 174.700 0.212 0.000 1.111 199 T CA 0.003 62.264 62.100 0.268 0.000 1.010 199 T CB -0.516 68.535 68.868 0.304 0.000 0.984 199 T HN 0.751 nan 8.240 nan 0.000 0.537 200 T N -1.778 112.742 114.554 -0.057 0.000 2.864 200 T HA 0.589 4.917 4.350 -0.038 0.000 0.299 200 T C -3.439 170.712 174.700 -0.916 0.000 1.166 200 T CA -2.336 59.383 62.100 -0.635 0.000 1.007 200 T CB 1.629 70.180 68.868 -0.528 0.000 1.219 200 T HN -0.282 nan 8.240 nan 0.000 0.506 201 P HA 0.146 nan 4.420 nan 0.000 0.266 201 P C -1.612 175.111 177.300 -0.962 0.000 1.193 201 P CA -0.984 61.101 63.100 -1.692 0.000 0.770 201 P CB 0.123 30.321 31.700 -2.504 0.000 0.836 202 P HA 0.055 nan 4.420 nan 0.000 0.253 202 P C 0.183 177.191 177.300 -0.486 0.000 1.281 202 P CA 0.276 62.921 63.100 -0.758 0.000 0.792 202 P CB -0.164 31.365 31.700 -0.285 0.000 1.193 203 L N -2.481 118.489 121.223 -0.421 0.000 3.858 203 L HA -0.218 4.099 4.340 -0.038 0.000 0.425 203 L C 0.534 177.365 176.870 -0.065 0.000 1.177 203 L CA 0.098 54.827 54.840 -0.185 0.000 0.943 203 L CB -2.137 39.836 42.059 -0.143 0.000 1.861 203 L HN 0.116 nan 8.230 nan 0.000 0.985 204 L N 0.587 121.765 121.223 -0.075 0.000 2.506 204 L HA -0.007 4.311 4.340 -0.038 0.000 0.281 204 L C 1.189 178.058 176.870 -0.001 0.000 1.228 204 L CA 0.489 55.305 54.840 -0.039 0.000 0.850 204 L CB 0.179 42.195 42.059 -0.071 0.000 1.110 204 L HN 0.170 nan 8.230 nan 0.000 0.496 205 E N 2.174 122.379 120.200 0.009 0.000 2.069 205 E HA 0.125 4.453 4.350 -0.038 0.000 0.254 205 E C -0.017 176.588 176.600 0.008 0.000 1.088 205 E CA -0.262 56.159 56.400 0.035 0.000 1.017 205 E CB 0.232 29.962 29.700 0.049 0.000 1.226 205 E HN 0.702 nan 8.360 nan 0.000 0.458 206 C N -0.750 118.545 119.300 -0.009 0.000 3.365 206 C HA 0.436 4.874 4.460 -0.038 0.000 0.266 206 C C 0.359 175.328 174.990 -0.036 0.000 1.631 206 C CA -0.630 58.368 59.018 -0.034 0.000 1.789 206 C CB -1.013 26.674 27.740 -0.088 0.000 3.088 206 C HN 0.198 nan 8.230 nan 0.000 0.547 207 V N 1.449 121.332 119.914 -0.051 0.000 2.667 207 V HA 0.585 4.683 4.120 -0.038 0.000 0.308 207 V C 0.021 176.008 176.094 -0.178 0.000 1.048 207 V CA 0.269 62.462 62.300 -0.180 0.000 0.928 207 V CB 1.998 33.583 31.823 -0.396 0.000 1.004 207 V HN 0.427 nan 8.190 nan 0.000 0.444 208 T N 3.440 117.834 114.554 -0.266 0.000 2.821 208 T HA 0.337 4.665 4.350 -0.038 0.000 0.307 208 T C -0.767 173.733 174.700 -0.332 0.000 1.034 208 T CA -0.113 61.856 62.100 -0.218 0.000 0.953 208 T CB 0.189 68.936 68.868 -0.202 0.000 0.968 208 T HN 0.556 nan 8.240 nan 0.000 0.462 209 W N 3.994 125.070 121.300 -0.373 0.000 2.316 209 W HA 0.542 5.177 4.660 -0.042 0.000 0.311 209 W C 0.003 176.402 176.519 -0.200 0.000 1.217 209 W CA -0.767 56.369 57.345 -0.347 0.000 1.199 209 W CB 0.557 29.673 29.460 -0.574 0.000 1.202 209 W HN 0.450 nan 8.180 nan 0.000 0.528 210 I N 5.186 125.809 120.570 0.088 0.000 2.420 210 I HA 0.208 4.356 4.170 -0.038 0.000 0.282 210 I C -0.759 175.441 176.117 0.138 0.000 1.019 210 I CA -0.986 60.340 61.300 0.042 0.000 1.130 210 I CB 0.768 38.618 38.000 -0.250 0.000 1.262 210 I HN -0.091 nan 8.210 nan 0.000 0.454 211 V N 6.954 127.026 119.914 0.264 0.000 2.333 211 V HA 0.325 4.423 4.120 -0.038 0.000 0.274 211 V C 0.489 176.769 176.094 0.310 0.000 1.028 211 V CA -0.587 61.838 62.300 0.207 0.000 0.851 211 V CB 1.358 33.279 31.823 0.163 0.000 1.000 211 V HN 0.522 nan 8.190 nan 0.000 0.456 212 L N 4.390 125.687 121.223 0.123 0.000 2.485 212 L HA 0.161 4.478 4.340 -0.038 0.000 0.275 212 L C 1.785 178.734 176.870 0.132 0.000 1.207 212 L CA 0.129 55.019 54.840 0.083 0.000 0.855 212 L CB 0.340 42.404 42.059 0.008 0.000 1.114 212 L HN 0.717 nan 8.230 nan 0.000 0.485 213 K N 2.670 122.978 120.400 -0.153 0.000 2.097 213 K HA -0.090 4.207 4.320 -0.038 0.000 0.205 213 K C 0.681 177.292 176.600 0.018 0.000 1.050 213 K CA 0.936 57.034 56.287 -0.314 0.000 0.938 213 K CB 0.238 32.166 32.500 -0.954 0.000 0.718 213 K HN 0.659 nan 8.250 nan 0.000 0.442 214 E N 2.493 122.661 120.200 -0.053 0.000 2.194 214 E HA 0.173 4.501 4.350 -0.038 0.000 0.284 214 E C -2.378 174.259 176.600 0.062 0.000 1.035 214 E CA -2.520 53.880 56.400 -0.000 0.000 0.836 214 E CB 1.097 30.761 29.700 -0.059 0.000 1.070 214 E HN 0.147 nan 8.360 nan 0.000 0.401 215 P HA 0.229 nan 4.420 nan 0.000 0.281 215 P C -0.291 177.058 177.300 0.081 0.000 1.264 215 P CA -0.454 62.699 63.100 0.087 0.000 0.824 215 P CB 1.044 32.772 31.700 0.046 0.000 1.092 216 I N -2.558 118.067 120.570 0.093 0.000 2.607 216 I HA 0.560 4.707 4.170 -0.038 0.000 0.305 216 I C -0.217 175.960 176.117 0.100 0.000 0.995 216 I CA -0.816 60.537 61.300 0.087 0.000 1.148 216 I CB 1.863 39.918 38.000 0.093 0.000 1.323 216 I HN 0.078 nan 8.210 nan 0.000 0.461 217 S N 3.141 118.888 115.700 0.079 0.000 2.541 217 S HA 0.716 5.163 4.470 -0.038 0.000 0.283 217 S C -0.364 174.266 174.600 0.050 0.000 1.196 217 S CA -0.599 57.642 58.200 0.068 0.000 1.062 217 S CB 1.585 64.817 63.200 0.052 0.000 1.009 217 S HN 0.595 nan 8.310 nan 0.000 0.502 218 V N 1.158 121.089 119.914 0.028 0.000 2.876 218 V HA 0.820 4.917 4.120 -0.038 0.000 0.312 218 V C 0.049 176.121 176.094 -0.037 0.000 1.085 218 V CA -1.167 61.121 62.300 -0.019 0.000 0.945 218 V CB 1.439 33.217 31.823 -0.076 0.000 1.017 218 V HN 0.850 nan 8.190 nan 0.000 0.428 219 S N 1.385 117.052 115.700 -0.055 0.000 2.600 219 S HA 0.265 4.712 4.470 -0.038 0.000 0.265 219 S C 1.455 176.007 174.600 -0.079 0.000 1.325 219 S CA 0.452 58.622 58.200 -0.052 0.000 1.002 219 S CB 1.282 64.454 63.200 -0.047 0.000 0.921 219 S HN 1.523 nan 8.310 nan 0.000 0.554 220 S N 1.117 116.783 115.700 -0.057 0.000 2.359 220 S HA -0.199 4.248 4.470 -0.038 0.000 0.224 220 S C 1.954 176.498 174.600 -0.092 0.000 1.035 220 S CA 1.662 59.825 58.200 -0.062 0.000 1.018 220 S CB -0.935 62.245 63.200 -0.035 0.000 0.876 220 S HN 0.872 nan 8.310 nan 0.000 0.448 221 E N 0.700 120.851 120.200 -0.081 0.000 2.204 221 E HA -0.215 4.112 4.350 -0.038 0.000 0.195 221 E C 2.090 178.608 176.600 -0.137 0.000 0.990 221 E CA 1.014 57.361 56.400 -0.088 0.000 0.821 221 E CB -0.592 29.072 29.700 -0.061 0.000 0.750 221 E HN 0.692 nan 8.360 nan 0.000 0.477 222 Q N 0.611 120.309 119.800 -0.169 0.000 1.994 222 Q HA -0.052 4.265 4.340 -0.038 0.000 0.198 222 Q C 2.356 178.073 176.000 -0.471 0.000 0.976 222 Q CA 1.339 56.990 55.803 -0.254 0.000 0.828 222 Q CB 0.089 28.698 28.738 -0.216 0.000 0.894 222 Q HN 0.188 nan 8.270 nan 0.000 0.432 223 V N 0.798 120.427 119.914 -0.476 0.000 2.759 223 V HA -0.197 3.900 4.120 -0.038 0.000 0.256 223 V C 2.055 177.919 176.094 -0.384 0.000 1.080 223 V CA 0.951 62.868 62.300 -0.638 0.000 1.101 223 V CB -0.192 31.420 31.823 -0.352 0.000 0.698 223 V HN 0.345 nan 8.190 nan 0.000 0.477 224 L N -0.044 121.043 121.223 -0.225 0.000 2.191 224 L HA -0.130 4.187 4.340 -0.038 0.000 0.212 224 L C 2.282 179.086 176.870 -0.112 0.000 1.103 224 L CA 1.869 56.638 54.840 -0.118 0.000 0.769 224 L CB -0.514 41.497 42.059 -0.081 0.000 0.908 224 L HN 0.241 nan 8.230 nan 0.000 0.438 225 K N -1.897 118.408 120.400 -0.157 0.000 2.365 225 K HA -0.037 4.260 4.320 -0.038 0.000 0.197 225 K C 1.760 178.318 176.600 -0.070 0.000 1.042 225 K CA 0.413 56.636 56.287 -0.107 0.000 0.987 225 K CB -0.038 32.396 32.500 -0.110 0.000 0.779 225 K HN 0.169 nan 8.250 nan 0.000 0.484 226 F N 1.605 121.272 119.950 -0.471 0.000 2.206 226 F HA -0.010 4.502 4.527 -0.024 0.000 0.298 226 F C 1.883 177.311 175.800 -0.621 0.000 1.090 226 F CA 0.887 58.367 58.000 -0.866 0.000 1.323 226 F CB -0.333 37.828 39.000 -1.398 0.000 1.028 226 F HN -0.090 nan 8.300 nan 0.000 0.492 227 R N 0.005 120.459 120.500 -0.077 0.000 2.316 227 R HA -0.034 4.283 4.340 -0.038 0.000 0.202 227 R C 1.561 177.910 176.300 0.081 0.000 1.029 227 R CA 0.406 56.592 56.100 0.143 0.000 1.018 227 R CB -0.071 30.318 30.300 0.148 0.000 0.888 227 R HN 0.075 nan 8.270 nan 0.000 0.471 228 K N 0.168 120.572 120.400 0.007 0.000 2.444 228 K HA 0.082 4.379 4.320 -0.038 0.000 0.193 228 K C 0.421 177.010 176.600 -0.018 0.000 1.024 228 K CA 0.042 56.323 56.287 -0.010 0.000 1.077 228 K CB 0.173 32.651 32.500 -0.036 0.000 0.833 228 K HN 0.009 nan 8.250 nan 0.000 0.517 229 L N 1.323 122.542 121.223 -0.006 0.000 2.476 229 L HA 0.088 4.405 4.340 -0.038 0.000 0.255 229 L C 0.212 177.067 176.870 -0.024 0.000 1.218 229 L CA 0.338 55.175 54.840 -0.005 0.000 0.819 229 L CB 0.076 42.177 42.059 0.070 0.000 1.119 229 L HN 0.093 nan 8.230 nan 0.000 0.485 230 N N 0.373 119.057 118.700 -0.027 0.000 2.258 230 N HA 0.226 4.944 4.740 -0.038 0.000 0.299 230 N C 0.088 175.610 175.510 0.019 0.000 1.047 230 N CA -0.609 52.424 53.050 -0.028 0.000 0.814 230 N CB 1.582 40.075 38.487 0.011 0.000 1.413 230 N HN 0.314 nan 8.380 nan 0.000 0.478 231 F N 0.896 120.865 119.950 0.032 0.000 2.163 231 F HA -0.050 4.430 4.527 -0.077 0.000 0.297 231 F C 1.714 177.483 175.800 -0.051 0.000 1.094 231 F CA 0.416 58.407 58.000 -0.015 0.000 1.290 231 F CB -0.320 38.681 39.000 0.000 0.000 1.017 231 F HN 0.503 nan 8.300 nan 0.000 0.483 232 N N 0.882 119.691 118.700 0.182 0.000 2.415 232 N HA 0.106 4.824 4.740 -0.038 0.000 0.248 232 N C 0.446 175.979 175.510 0.039 0.000 1.271 232 N CA 0.494 53.594 53.050 0.083 0.000 0.913 232 N CB 0.752 39.282 38.487 0.073 0.000 1.129 232 N HN 0.133 nan 8.380 nan 0.000 0.444 233 G N -0.413 108.397 108.800 0.017 0.000 2.528 233 G HA2 0.117 4.054 3.960 -0.038 0.000 0.289 233 G HA3 0.117 4.054 3.960 -0.038 0.000 0.289 233 G C -0.424 174.480 174.900 0.006 0.000 1.192 233 G CA -0.602 44.500 45.100 0.003 0.000 0.921 233 G HN 0.755 nan 8.290 nan 0.000 0.512 234 E N -0.629 119.571 120.200 -0.001 0.000 2.452 234 E HA 0.326 4.653 4.350 -0.038 0.000 0.261 234 E C 1.180 177.780 176.600 0.001 0.000 0.987 234 E CA 0.949 57.348 56.400 -0.001 0.000 0.926 234 E CB 0.130 29.826 29.700 -0.006 0.000 0.934 234 E HN 1.059 nan 8.360 nan 0.000 0.452 235 G N 3.453 112.254 108.800 0.002 0.000 2.198 235 G HA2 -0.272 3.665 3.960 -0.038 0.000 0.257 235 G HA3 -0.272 3.665 3.960 -0.038 0.000 0.257 235 G C -0.306 174.597 174.900 0.006 0.000 1.042 235 G CA 0.530 45.632 45.100 0.003 0.000 0.791 235 G HN 0.568 nan 8.290 nan 0.000 0.502 236 E N -0.644 119.562 120.200 0.010 0.000 2.392 236 E HA 0.497 4.825 4.350 -0.038 0.000 0.269 236 E C -2.704 173.909 176.600 0.021 0.000 0.924 236 E CA -2.315 54.094 56.400 0.014 0.000 0.784 236 E CB 1.672 31.382 29.700 0.016 0.000 1.292 236 E HN 0.070 nan 8.360 nan 0.000 0.447 237 P HA -0.032 nan 4.420 nan 0.000 0.265 237 P C -0.897 176.429 177.300 0.042 0.000 1.193 237 P CA 0.154 63.272 63.100 0.030 0.000 0.765 237 P CB 0.405 32.124 31.700 0.031 0.000 0.823 238 E N 2.695 122.920 120.200 0.041 0.000 2.265 238 E HA 0.016 4.343 4.350 -0.038 0.000 0.272 238 E C -0.618 176.023 176.600 0.068 0.000 1.067 238 E CA -0.042 56.386 56.400 0.047 0.000 0.900 238 E CB 0.176 29.896 29.700 0.033 0.000 1.017 238 E HN 0.356 nan 8.360 nan 0.000 0.431 239 E N 4.934 125.192 120.200 0.097 0.000 2.141 239 E HA 0.230 4.557 4.350 -0.038 0.000 0.259 239 E C -0.576 176.091 176.600 0.112 0.000 0.883 239 E CA -0.464 56.029 56.400 0.155 0.000 0.744 239 E CB 1.306 31.150 29.700 0.240 0.000 1.150 239 E HN 0.468 nan 8.360 nan 0.000 0.420 240 L N 2.989 124.246 121.223 0.056 0.000 2.416 240 L HA 0.191 4.509 4.340 -0.038 0.000 0.272 240 L C 0.561 177.258 176.870 -0.288 0.000 1.161 240 L CA 0.051 54.865 54.840 -0.044 0.000 0.845 240 L CB 0.445 42.514 42.059 0.017 0.000 1.119 240 L HN 0.529 nan 8.230 nan 0.000 0.464 241 M N 5.939 125.255 119.600 -0.474 0.000 2.557 241 M HA 0.305 4.763 4.480 -0.038 0.000 0.328 241 M C -0.848 175.272 176.300 -0.299 0.000 1.423 241 M CA -0.372 54.303 55.300 -1.042 0.000 1.418 241 M CB -0.065 32.168 32.600 -0.611 0.000 1.381 241 M HN 0.448 nan 8.290 nan 0.000 0.467 242 V N 1.041 120.779 119.914 -0.292 0.000 3.007 242 V HA 0.585 4.683 4.120 -0.038 0.000 0.311 242 V C -0.447 175.625 176.094 -0.038 0.000 1.120 242 V CA -0.865 61.429 62.300 -0.010 0.000 0.980 242 V CB 1.974 33.895 31.823 0.163 0.000 1.033 242 V HN 0.753 nan 8.190 nan 0.000 0.429 243 D N 2.199 122.610 120.400 0.019 0.000 2.746 243 D HA -0.147 4.470 4.640 -0.038 0.000 0.236 243 D C 0.159 176.229 176.300 -0.384 0.000 1.129 243 D CA 1.398 55.432 54.000 0.057 0.000 0.691 243 D CB -1.015 39.810 40.800 0.042 0.000 1.077 243 D HN 1.082 nan 8.370 nan 0.000 0.432 244 N N 0.643 119.076 118.700 -0.445 0.000 3.250 244 N HA 0.119 4.836 4.740 -0.038 0.000 0.307 244 N C -0.200 174.981 175.510 -0.547 0.000 1.355 244 N CA -0.532 51.917 53.050 -1.001 0.000 1.192 244 N CB -0.490 37.618 38.487 -0.631 0.000 1.478 244 N HN 0.449 nan 8.380 nan 0.000 0.543 245 W N -0.522 120.568 121.300 -0.349 0.000 2.915 245 W HA 0.505 5.142 4.660 -0.038 0.000 0.337 245 W C -0.653 175.965 176.519 0.166 0.000 1.102 245 W CA -0.989 56.365 57.345 0.015 0.000 1.224 245 W CB 0.837 30.305 29.460 0.014 0.000 1.416 245 W HN -0.098 nan 8.180 nan 0.000 0.503 246 R N 2.985 123.722 120.500 0.396 0.000 2.357 246 R HA 0.435 4.752 4.340 -0.038 0.000 0.296 246 R C -2.240 174.214 176.300 0.257 0.000 1.052 246 R CA -1.361 54.854 56.100 0.192 0.000 0.988 246 R CB 1.189 31.597 30.300 0.179 0.000 1.025 246 R HN 0.105 nan 8.270 nan 0.000 0.469 247 P HA 0.060 nan 4.420 nan 0.000 0.272 247 P C -1.188 176.146 177.300 0.056 0.000 1.240 247 P CA -0.203 63.015 63.100 0.196 0.000 0.791 247 P CB 0.730 32.480 31.700 0.084 0.000 0.978 248 A N 2.038 124.872 122.820 0.024 0.000 2.498 248 A HA 0.166 4.464 4.320 -0.038 0.000 0.239 248 A C 0.119 177.671 177.584 -0.054 0.000 1.068 248 A CA 0.225 52.227 52.037 -0.059 0.000 0.766 248 A CB -0.365 18.593 19.000 -0.069 0.000 1.003 248 A HN 0.398 nan 8.150 nan 0.000 0.497 249 Q N 0.920 120.677 119.800 -0.070 0.000 2.248 249 Q HA 0.463 4.780 4.340 -0.038 0.000 0.263 249 Q C -2.542 173.426 176.000 -0.053 0.000 1.007 249 Q CA -2.171 53.604 55.803 -0.046 0.000 0.877 249 Q CB 0.462 29.188 28.738 -0.020 0.000 1.315 249 Q HN 0.454 nan 8.270 nan 0.000 0.454 250 P HA -0.034 nan 4.420 nan 0.000 0.264 250 P C 0.539 177.817 177.300 -0.035 0.000 1.193 250 P CA -0.067 63.011 63.100 -0.038 0.000 0.763 250 P CB 0.506 32.191 31.700 -0.026 0.000 0.810 251 L N 4.387 125.578 121.223 -0.052 0.000 2.093 251 L HA -0.111 4.206 4.340 -0.038 0.000 0.208 251 L C 1.058 177.922 176.870 -0.010 0.000 1.085 251 L CA 1.639 56.446 54.840 -0.055 0.000 0.755 251 L CB -0.813 41.194 42.059 -0.088 0.000 0.904 251 L HN 0.438 nan 8.230 nan 0.000 0.435 252 K N -0.790 119.606 120.400 -0.007 0.000 1.941 252 K HA -0.366 3.931 4.320 -0.038 0.000 0.187 252 K C 0.646 177.255 176.600 0.015 0.000 1.490 252 K CA 1.761 58.053 56.287 0.007 0.000 0.446 252 K CB -1.516 30.995 32.500 0.019 0.000 0.688 252 K HN 0.601 nan 8.250 nan 0.000 0.803 253 N N 1.967 120.683 118.700 0.027 0.000 2.441 253 N HA 0.047 4.764 4.740 -0.038 0.000 0.225 253 N C -0.266 175.271 175.510 0.045 0.000 1.208 253 N CA -0.004 53.064 53.050 0.031 0.000 0.847 253 N CB 0.163 38.669 38.487 0.032 0.000 1.121 253 N HN 0.186 nan 8.380 nan 0.000 0.479 254 R N -0.360 120.168 120.500 0.047 0.000 2.787 254 R HA 0.364 4.681 4.340 -0.038 0.000 0.271 254 R C -1.010 175.320 176.300 0.050 0.000 0.993 254 R CA -0.939 55.204 56.100 0.072 0.000 0.993 254 R CB 1.339 31.711 30.300 0.120 0.000 1.155 254 R HN 0.210 nan 8.270 nan 0.000 0.486 255 Q N 1.793 121.638 119.800 0.075 0.000 2.323 255 Q HA 0.384 4.702 4.340 -0.038 0.000 0.271 255 Q C -1.494 174.566 176.000 0.099 0.000 1.048 255 Q CA -0.376 55.462 55.803 0.059 0.000 0.792 255 Q CB 1.491 30.261 28.738 0.053 0.000 1.280 255 Q HN 0.573 nan 8.270 nan 0.000 0.441 256 I N 4.550 125.162 120.570 0.071 0.000 2.304 256 I HA 0.327 4.474 4.170 -0.038 0.000 0.291 256 I C 0.057 176.259 176.117 0.142 0.000 1.018 256 I CA -0.819 60.557 61.300 0.128 0.000 1.260 256 I CB 0.795 38.811 38.000 0.026 0.000 1.390 256 I HN 0.424 nan 8.210 nan 0.000 0.475 257 K N 4.916 125.420 120.400 0.174 0.000 2.087 257 K HA 0.780 5.078 4.320 -0.038 0.000 0.255 257 K C -0.440 176.247 176.600 0.145 0.000 0.988 257 K CA -0.535 55.817 56.287 0.108 0.000 0.915 257 K CB 2.163 34.701 32.500 0.064 0.000 1.043 257 K HN 0.662 nan 8.250 nan 0.000 0.457 258 A N 0.295 123.117 122.820 0.004 0.000 2.401 258 A HA 0.383 4.681 4.320 -0.038 0.000 0.310 258 A C 0.354 177.777 177.584 -0.268 0.000 1.075 258 A CA -0.539 51.401 52.037 -0.162 0.000 0.746 258 A CB 1.085 19.864 19.000 -0.369 0.000 1.277 258 A HN 0.662 nan 8.150 nan 0.000 0.425 259 S N 0.052 115.507 115.700 -0.407 0.000 2.597 259 S HA 0.501 4.948 4.470 -0.038 0.000 0.224 259 S C -0.068 174.601 174.600 0.114 0.000 0.955 259 S CA 0.011 58.022 58.200 -0.315 0.000 0.933 259 S CB -1.000 61.657 63.200 -0.904 0.000 0.788 259 S HN 1.365 nan 8.310 nan 0.000 0.488 260 F N -1.326 118.650 119.950 0.042 0.000 2.662 260 F HA 0.854 5.358 4.527 -0.038 0.000 0.312 260 F C -0.863 174.714 175.800 -0.372 0.000 1.113 260 F CA -1.319 56.616 58.000 -0.109 0.000 0.951 260 F CB 1.094 39.964 39.000 -0.217 0.000 1.344 260 F HN -0.041 nan 8.300 nan 0.000 0.462 261 K N 0.000 120.170 120.400 -0.384 0.000 2.780 261 K HA 0.000 4.297 4.320 -0.038 0.000 0.191 261 K CA 0.000 56.007 56.287 -0.467 0.000 0.838 261 K CB 0.000 32.014 32.500 -0.809 0.000 1.064 261 K HN 0.000 nan 8.250 nan 0.000 0.543