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 3ncb_1_A DATA FIRST_RESID 14 DATA SEQUENCE MLRDLFDRAV VLSHYIHNLS SEMFSEFDKR YTHGRGFITK AINScHTSSL DATA SEQUENCE ATPEDKEQAQ QMNQKDFLSL IVSILRSWNE PLYHLVTEVR GMQEAPEAIL DATA SEQUENCE SKAVEIEEQT KRLLERMELI VSQVHPETKE NEIYPVWSGL PSLQMADEES DATA SEQUENCE RLSAYYNLLH cLRRDSAKID NYLKLLKcRI IHNNNc 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 14 M HA 0.000 nan 4.480 nan 0.000 0.227 14 M C 0.000 176.312 176.300 0.019 0.000 1.140 14 M CA 0.000 55.303 55.300 0.006 0.000 0.988 14 M CB 0.000 32.602 32.600 0.003 0.000 1.302 15 L N 1.113 122.357 121.223 0.036 0.000 2.051 15 L HA -0.265 4.076 4.340 0.001 0.000 0.214 15 L C 1.850 178.814 176.870 0.156 0.000 1.076 15 L CA 1.984 56.884 54.840 0.100 0.000 0.758 15 L CB -0.161 41.974 42.059 0.126 0.000 0.890 15 L HN 0.672 nan 8.230 nan 0.000 0.433 16 R N -0.526 120.027 120.500 0.089 0.000 2.081 16 R HA -0.160 4.181 4.340 0.001 0.000 0.235 16 R C 1.914 178.271 176.300 0.095 0.000 1.131 16 R CA 1.519 57.668 56.100 0.082 0.000 0.960 16 R CB -0.286 30.027 30.300 0.023 0.000 0.856 16 R HN 0.338 nan 8.270 nan 0.000 0.436 17 D N 0.495 120.930 120.400 0.058 0.000 2.149 17 D HA -0.084 4.557 4.640 0.001 0.000 0.201 17 D C 1.904 178.226 176.300 0.037 0.000 0.972 17 D CA 0.852 54.876 54.000 0.040 0.000 0.835 17 D CB -0.034 40.776 40.800 0.016 0.000 0.966 17 D HN 0.131 nan 8.370 nan 0.000 0.476 18 L N -0.457 120.780 121.223 0.024 0.000 2.046 18 L HA -0.174 4.167 4.340 0.001 0.000 0.208 18 L C 2.261 179.103 176.870 -0.048 0.000 1.077 18 L CA 0.855 55.670 54.840 -0.042 0.000 0.747 18 L CB -0.221 41.772 42.059 -0.110 0.000 0.896 18 L HN -0.007 nan 8.230 nan 0.000 0.432 19 F N 0.336 120.280 119.950 -0.010 0.000 2.146 19 F HA -0.212 4.315 4.527 0.001 0.000 0.298 19 F C 2.302 178.103 175.800 0.001 0.000 1.096 19 F CA 1.354 59.351 58.000 -0.006 0.000 1.275 19 F CB -0.329 38.665 39.000 -0.010 0.000 1.008 19 F HN 0.116 nan 8.300 nan 0.000 0.480 20 D N -0.422 120.097 120.400 0.199 0.000 2.104 20 D HA -0.184 4.457 4.640 0.001 0.000 0.194 20 D C 2.329 178.668 176.300 0.065 0.000 0.994 20 D CA 1.053 55.119 54.000 0.111 0.000 0.830 20 D CB -0.244 40.597 40.800 0.069 0.000 0.959 20 D HN -0.017 nan 8.370 nan 0.000 0.452 21 R N 1.042 121.564 120.500 0.036 0.000 2.090 21 R HA 0.086 4.427 4.340 0.001 0.000 0.228 21 R C 1.864 178.168 176.300 0.008 0.000 1.110 21 R CA 1.519 57.622 56.100 0.005 0.000 0.973 21 R CB -0.825 29.466 30.300 -0.015 0.000 0.869 21 R HN 0.065 nan 8.270 nan 0.000 0.440 22 A N -0.223 122.599 122.820 0.003 0.000 1.902 22 A HA -0.094 4.227 4.320 0.001 0.000 0.217 22 A C 2.309 179.924 177.584 0.051 0.000 1.181 22 A CA 1.785 53.819 52.037 -0.005 0.000 0.623 22 A CB -0.696 18.258 19.000 -0.076 0.000 0.818 22 A HN 0.176 nan 8.150 nan 0.000 0.443 23 V N -0.513 119.456 119.914 0.092 0.000 2.453 23 V HA -0.183 3.938 4.120 0.001 0.000 0.247 23 V C 2.566 178.721 176.094 0.101 0.000 1.048 23 V CA 1.699 64.064 62.300 0.108 0.000 1.049 23 V CB -0.455 31.441 31.823 0.121 0.000 0.672 23 V HN 0.370 nan 8.190 nan 0.000 0.457 24 V N -0.129 119.824 119.914 0.064 0.000 2.332 24 V HA -0.288 3.833 4.120 0.001 0.000 0.248 24 V C 2.270 178.430 176.094 0.110 0.000 1.055 24 V CA 2.088 64.420 62.300 0.052 0.000 1.038 24 V CB -0.484 31.336 31.823 -0.006 0.000 0.651 24 V HN 0.441 nan 8.190 nan 0.000 0.450 25 L N 0.427 121.699 121.223 0.082 0.000 2.044 25 L HA -0.128 4.213 4.340 0.001 0.000 0.205 25 L C 2.773 179.738 176.870 0.158 0.000 1.075 25 L CA 1.800 56.708 54.840 0.114 0.000 0.747 25 L CB -0.677 41.413 42.059 0.053 0.000 0.903 25 L HN 0.559 nan 8.230 nan 0.000 0.435 26 S N -1.445 114.322 115.700 0.112 0.000 2.382 26 S HA -0.301 4.170 4.470 0.001 0.000 0.228 26 S C 1.883 176.554 174.600 0.118 0.000 1.027 26 S CA 1.456 59.704 58.200 0.080 0.000 0.991 26 S CB -0.693 62.535 63.200 0.045 0.000 0.823 26 S HN 0.562 nan 8.310 nan 0.000 0.469 27 H N -0.088 119.029 119.070 0.078 0.000 2.326 27 H HA -0.084 4.472 4.556 0.002 0.000 0.301 27 H C 2.030 177.422 175.328 0.107 0.000 1.081 27 H CA 1.816 57.917 56.048 0.090 0.000 1.334 27 H CB -0.565 29.245 29.762 0.081 0.000 1.385 27 H HN 0.487 nan 8.280 nan 0.000 0.504 28 Y N 0.627 121.037 120.300 0.182 0.000 2.181 28 Y HA -0.205 4.346 4.550 0.002 0.000 0.288 28 Y C 2.172 178.063 175.900 -0.016 0.000 1.146 28 Y CA 1.931 60.083 58.100 0.088 0.000 1.164 28 Y CB -0.395 38.105 38.460 0.067 0.000 0.982 28 Y HN 0.261 nan 8.280 nan 0.000 0.515 29 I N -0.676 119.893 120.570 -0.001 0.000 2.179 29 I HA -0.355 3.816 4.170 0.001 0.000 0.242 29 I C 2.441 178.433 176.117 -0.209 0.000 1.088 29 I CA 1.910 63.129 61.300 -0.136 0.000 1.357 29 I CB -0.602 37.371 38.000 -0.045 0.000 1.051 29 I HN 0.285 nan 8.210 nan 0.000 0.409 30 H N 1.111 120.048 119.070 -0.222 0.000 2.321 30 H HA -0.208 4.349 4.556 0.001 0.000 0.300 30 H C 1.979 177.146 175.328 -0.268 0.000 1.087 30 H CA 2.317 58.209 56.048 -0.259 0.000 1.319 30 H CB -0.323 29.281 29.762 -0.263 0.000 1.379 30 H HN 0.248 nan 8.280 nan 0.000 0.501 31 N N -0.210 118.202 118.700 -0.481 0.000 2.069 31 N HA -0.134 4.607 4.740 0.001 0.000 0.191 31 N C 2.051 177.317 175.510 -0.407 0.000 1.031 31 N CA 1.615 54.388 53.050 -0.462 0.000 0.852 31 N CB -0.329 37.986 38.487 -0.287 0.000 1.018 31 N HN 0.403 nan 8.380 nan 0.000 0.423 32 L N -0.342 120.625 121.223 -0.426 0.000 2.042 32 L HA -0.162 4.179 4.340 0.001 0.000 0.210 32 L C 2.245 178.946 176.870 -0.282 0.000 1.076 32 L CA 1.126 55.748 54.840 -0.363 0.000 0.749 32 L CB -0.531 41.265 42.059 -0.439 0.000 0.893 32 L HN 0.243 nan 8.230 nan 0.000 0.432 33 S N -0.975 114.534 115.700 -0.317 0.000 2.382 33 S HA -0.194 4.277 4.470 0.001 0.000 0.228 33 S C 2.199 176.667 174.600 -0.220 0.000 1.027 33 S CA 1.568 59.611 58.200 -0.263 0.000 0.991 33 S CB -0.125 62.896 63.200 -0.297 0.000 0.823 33 S HN 0.347 nan 8.310 nan 0.000 0.469 34 S N 0.966 116.454 115.700 -0.354 0.000 2.356 34 S HA -0.114 4.357 4.470 0.001 0.000 0.223 34 S C 1.889 176.444 174.600 -0.076 0.000 1.032 34 S CA 1.124 59.177 58.200 -0.245 0.000 1.005 34 S CB -0.269 62.684 63.200 -0.412 0.000 0.867 34 S HN 0.535 nan 8.310 nan 0.000 0.449 35 E N 0.395 120.519 120.200 -0.127 0.000 2.051 35 E HA -0.179 4.172 4.350 0.001 0.000 0.192 35 E C 2.133 178.721 176.600 -0.021 0.000 0.991 35 E CA 1.303 57.663 56.400 -0.068 0.000 0.799 35 E CB -0.236 29.407 29.700 -0.095 0.000 0.748 35 E HN 0.519 nan 8.360 nan 0.000 0.449 36 M N 0.357 119.940 119.600 -0.028 0.000 2.080 36 M HA -0.208 4.273 4.480 0.001 0.000 0.260 36 M C 2.159 178.512 176.300 0.089 0.000 1.068 36 M CA 1.525 56.836 55.300 0.020 0.000 1.109 36 M CB -0.158 32.435 32.600 -0.010 0.000 1.342 36 M HN 0.132 nan 8.290 nan 0.000 0.405 37 F N 0.228 120.145 119.950 -0.054 0.000 2.126 37 F HA -0.216 4.312 4.527 0.001 0.000 0.299 37 F C 2.149 177.990 175.800 0.068 0.000 1.096 37 F CA 2.119 60.102 58.000 -0.027 0.000 1.255 37 F CB -0.508 38.425 39.000 -0.112 0.000 0.997 37 F HN 0.124 nan 8.300 nan 0.000 0.479 38 S N -0.248 115.423 115.700 -0.049 0.000 2.387 38 S HA -0.134 4.337 4.470 0.001 0.000 0.226 38 S C 1.792 176.332 174.600 -0.100 0.000 1.026 38 S CA 1.150 59.272 58.200 -0.129 0.000 0.972 38 S CB -0.265 62.932 63.200 -0.005 0.000 0.814 38 S HN 0.459 nan 8.310 nan 0.000 0.477 39 E N 0.446 120.630 120.200 -0.026 0.000 2.051 39 E HA -0.122 4.228 4.350 0.001 0.000 0.192 39 E C 1.687 178.295 176.600 0.014 0.000 0.991 39 E CA 1.116 57.510 56.400 -0.010 0.000 0.799 39 E CB -0.199 29.513 29.700 0.019 0.000 0.748 39 E HN 0.537 nan 8.360 nan 0.000 0.449 40 F N 1.603 121.511 119.950 -0.070 0.000 2.095 40 F HA -0.248 4.279 4.527 0.001 0.000 0.298 40 F C 1.960 177.742 175.800 -0.030 0.000 1.104 40 F CA 1.840 59.857 58.000 0.028 0.000 1.232 40 F CB -0.112 38.884 39.000 -0.006 0.000 0.987 40 F HN -0.026 nan 8.300 nan 0.000 0.475 41 D N 0.283 120.605 120.400 -0.130 0.000 2.084 41 D HA -0.188 4.453 4.640 0.001 0.000 0.194 41 D C 2.161 178.357 176.300 -0.172 0.000 0.990 41 D CA 1.605 55.475 54.000 -0.217 0.000 0.826 41 D CB -0.169 40.365 40.800 -0.445 0.000 0.971 41 D HN 0.263 nan 8.370 nan 0.000 0.453 42 K N -0.210 120.117 120.400 -0.123 0.000 2.001 42 K HA -0.201 4.120 4.320 0.001 0.000 0.214 42 K C 2.402 178.934 176.600 -0.114 0.000 1.050 42 K CA 1.437 57.721 56.287 -0.005 0.000 0.934 42 K CB -0.211 32.279 32.500 -0.017 0.000 0.718 42 K HN 0.088 nan 8.250 nan 0.000 0.443 43 R N -0.462 119.881 120.500 -0.261 0.000 2.148 43 R HA -0.114 4.227 4.340 0.001 0.000 0.223 43 R C 1.142 177.047 176.300 -0.657 0.000 1.088 43 R CA 1.409 57.223 56.100 -0.476 0.000 0.985 43 R CB 0.176 30.114 30.300 -0.604 0.000 0.880 43 R HN 0.264 nan 8.270 nan 0.000 0.451 44 Y N -1.892 118.109 120.300 -0.500 0.000 2.423 44 Y HA 0.171 4.722 4.550 0.001 0.000 0.257 44 Y C 1.115 176.713 175.900 -0.503 0.000 1.087 44 Y CA 0.500 58.256 58.100 -0.573 0.000 1.258 44 Y CB 1.441 39.333 38.460 -0.947 0.000 1.237 44 Y HN 0.157 nan 8.280 nan 0.000 0.517 45 T N -5.222 109.155 114.554 -0.295 0.000 3.253 45 T HA 0.111 4.462 4.350 0.001 0.000 0.299 45 T C 0.984 175.684 174.700 0.001 0.000 0.927 45 T CA -0.017 61.911 62.100 -0.287 0.000 0.926 45 T CB -0.691 67.848 68.868 -0.549 0.000 1.183 45 T HN 0.337 nan 8.240 nan 0.000 0.557 46 H N 2.068 121.095 119.070 -0.072 0.000 2.319 46 H HA 0.092 4.648 4.556 0.001 0.000 0.297 46 H C 1.739 177.091 175.328 0.039 0.000 1.097 46 H CA 1.586 57.627 56.048 -0.010 0.000 1.285 46 H CB -0.375 29.361 29.762 -0.044 0.000 1.368 46 H HN 0.478 nan 8.280 nan 0.000 0.495 47 G N 0.781 109.733 108.800 0.252 0.000 3.213 47 G HA2 0.268 4.229 3.960 0.001 0.000 0.263 47 G HA3 0.268 4.229 3.960 0.001 0.000 0.263 47 G C -0.458 174.553 174.900 0.185 0.000 0.829 47 G CA -0.287 44.925 45.100 0.187 0.000 1.983 47 G HN 0.187 nan 8.290 nan 0.000 0.616 48 R N -0.493 120.130 120.500 0.205 0.000 2.728 48 R HA 0.232 4.573 4.340 0.001 0.000 0.274 48 R C 0.397 176.750 176.300 0.089 0.000 1.032 48 R CA -0.371 55.841 56.100 0.187 0.000 0.866 48 R CB 0.779 31.347 30.300 0.445 0.000 1.263 48 R HN 0.230 nan 8.270 nan 0.000 0.475 49 G N 0.730 109.497 108.800 -0.055 0.000 3.374 49 G HA2 0.065 4.025 3.960 0.001 0.000 0.252 49 G HA3 0.065 4.025 3.960 0.001 0.000 0.252 49 G C 0.693 175.439 174.900 -0.257 0.000 1.326 49 G CA -0.060 44.967 45.100 -0.122 0.000 1.133 49 G HN 0.369 nan 8.290 nan 0.000 0.528 50 F N 0.153 119.967 119.950 -0.226 0.000 2.171 50 F HA -0.024 4.505 4.527 0.002 0.000 0.300 50 F C 2.377 177.829 175.800 -0.580 0.000 1.090 50 F CA 0.630 58.339 58.000 -0.486 0.000 1.293 50 F CB -0.136 38.430 39.000 -0.723 0.000 1.013 50 F HN 0.294 nan 8.300 nan 0.000 0.486 51 I N 0.604 121.080 120.570 -0.156 0.000 2.163 51 I HA -0.287 3.884 4.170 0.001 0.000 0.243 51 I C 2.646 178.791 176.117 0.048 0.000 1.085 51 I CA 2.314 63.684 61.300 0.117 0.000 1.347 51 I CB -1.151 36.989 38.000 0.233 0.000 1.044 51 I HN 0.284 nan 8.210 nan 0.000 0.408 52 T N -2.036 112.515 114.554 -0.004 0.000 2.897 52 T HA -0.202 4.149 4.350 0.001 0.000 0.271 52 T C 1.782 176.464 174.700 -0.029 0.000 1.084 52 T CA 1.729 63.820 62.100 -0.015 0.000 1.123 52 T CB -0.459 68.388 68.868 -0.034 0.000 0.865 52 T HN 0.448 nan 8.240 nan 0.000 0.496 53 K N 0.479 120.849 120.400 -0.049 0.000 2.352 53 K HA 0.522 4.843 4.320 0.001 0.000 0.194 53 K C 2.459 179.079 176.600 0.034 0.000 1.038 53 K CA 0.487 56.758 56.287 -0.026 0.000 1.023 53 K CB 0.014 32.474 32.500 -0.067 0.000 0.840 53 K HN 0.358 nan 8.250 nan 0.000 0.519 54 A N 1.483 124.333 122.820 0.050 0.000 2.178 54 A HA -0.054 4.267 4.320 0.001 0.000 0.218 54 A C 0.693 178.243 177.584 -0.056 0.000 1.157 54 A CA 0.562 52.598 52.037 -0.003 0.000 0.689 54 A CB -0.485 18.409 19.000 -0.176 0.000 0.787 54 A HN 0.077 nan 8.150 nan 0.000 0.465 55 I N 0.788 121.355 120.570 -0.005 0.000 2.668 55 I HA -0.029 4.142 4.170 0.001 0.000 0.285 55 I C 0.817 176.964 176.117 0.049 0.000 1.168 55 I CA 0.197 61.513 61.300 0.027 0.000 1.424 55 I CB -1.160 36.855 38.000 0.025 0.000 1.377 55 I HN 0.429 nan 8.210 nan 0.000 0.560 56 N N 4.227 122.969 118.700 0.069 0.000 2.714 56 N HA -0.216 4.525 4.740 0.001 0.000 0.252 56 N C 0.079 175.634 175.510 0.074 0.000 1.014 56 N CA 1.053 54.145 53.050 0.070 0.000 0.735 56 N CB -0.614 37.903 38.487 0.049 0.000 0.924 56 N HN 0.754 nan 8.380 nan 0.000 0.540 57 S N -2.613 113.148 115.700 0.102 0.000 2.902 57 S HA 0.390 4.861 4.470 0.001 0.000 0.250 57 S C 0.194 174.884 174.600 0.150 0.000 1.046 57 S CA -0.547 57.717 58.200 0.107 0.000 1.069 57 S CB -0.475 62.791 63.200 0.110 0.000 0.967 57 S HN 0.314 nan 8.310 nan 0.000 0.530 58 c N 3.827 122.516 118.600 0.148 0.000 2.365 58 c HA 0.474 5.045 4.570 0.001 0.000 0.351 58 c C 2.102 176.264 174.090 0.120 0.000 1.240 58 c CA -0.640 55.788 56.329 0.165 0.000 2.062 58 c CB 0.168 42.767 42.510 0.147 0.000 2.387 58 c HN 0.779 nan 8.230 nan 0.000 0.537 59 H N 1.040 120.165 119.070 0.092 0.000 2.491 59 H HA -0.094 4.463 4.556 0.001 0.000 0.290 59 H C 1.413 176.769 175.328 0.046 0.000 1.050 59 H CA 1.859 57.937 56.048 0.051 0.000 1.309 59 H CB -0.415 29.391 29.762 0.074 0.000 1.392 59 H HN 0.725 nan 8.280 nan 0.000 0.554 60 T N -0.896 113.426 114.554 -0.388 0.000 3.107 60 T HA 0.025 4.376 4.350 0.001 0.000 0.249 60 T C 1.962 176.647 174.700 -0.025 0.000 1.096 60 T CA 0.379 62.362 62.100 -0.195 0.000 1.012 60 T CB -0.286 68.477 68.868 -0.174 0.000 0.977 60 T HN 0.448 nan 8.240 nan 0.000 0.527 61 S N 2.180 117.882 115.700 0.004 0.000 2.474 61 S HA -0.131 4.340 4.470 0.001 0.000 0.235 61 S C 2.177 176.797 174.600 0.034 0.000 0.997 61 S CA 0.936 59.156 58.200 0.034 0.000 0.949 61 S CB -0.869 62.360 63.200 0.048 0.000 0.766 61 S HN 0.712 nan 8.310 nan 0.000 0.517 62 S N 1.327 117.046 115.700 0.032 0.000 2.453 62 S HA 0.185 4.656 4.470 0.001 0.000 0.231 62 S C 0.731 175.349 174.600 0.030 0.000 1.005 62 S CA -0.203 58.014 58.200 0.030 0.000 0.949 62 S CB -0.831 62.386 63.200 0.030 0.000 0.774 62 S HN 0.524 nan 8.310 nan 0.000 0.510 63 L N 2.109 123.355 121.223 0.039 0.000 2.456 63 L HA 0.315 4.655 4.340 0.001 0.000 0.272 63 L C 0.721 177.612 176.870 0.034 0.000 1.189 63 L CA -0.414 54.453 54.840 0.044 0.000 0.846 63 L CB 0.322 42.422 42.059 0.069 0.000 1.111 63 L HN 0.294 nan 8.230 nan 0.000 0.475 64 A N 2.716 125.544 122.820 0.013 0.000 2.545 64 A HA 0.347 4.668 4.320 0.001 0.000 0.297 64 A C 0.385 177.957 177.584 -0.019 0.000 1.340 64 A CA -0.297 51.734 52.037 -0.011 0.000 1.016 64 A CB -0.744 18.233 19.000 -0.038 0.000 1.122 64 A HN 0.692 nan 8.150 nan 0.000 0.537 65 T N 1.230 115.798 114.554 0.023 0.000 2.797 65 T HA 0.642 4.993 4.350 0.001 0.000 0.279 65 T C -2.868 171.855 174.700 0.039 0.000 0.991 65 T CA -2.161 59.980 62.100 0.068 0.000 0.979 65 T CB 1.380 70.382 68.868 0.223 0.000 0.943 65 T HN 0.280 nan 8.240 nan 0.000 0.444 66 P HA 0.282 nan 4.420 nan 0.000 0.268 66 P C 0.167 177.544 177.300 0.129 0.000 1.205 66 P CA -0.119 62.948 63.100 -0.054 0.000 0.771 66 P CB 0.660 32.229 31.700 -0.219 0.000 0.858 67 E N 0.737 120.984 120.200 0.078 0.000 2.526 67 E HA 0.044 4.395 4.350 0.001 0.000 0.208 67 E C -0.385 176.263 176.600 0.080 0.000 0.997 67 E CA 0.027 56.483 56.400 0.093 0.000 0.961 67 E CB 0.387 30.121 29.700 0.057 0.000 1.030 67 E HN 0.597 nan 8.360 nan 0.000 0.483 68 D N -2.537 117.907 120.400 0.073 0.000 2.677 68 D HA 0.056 4.697 4.640 0.001 0.000 0.298 68 D C 0.395 176.738 176.300 0.072 0.000 1.250 68 D CA -0.784 53.256 54.000 0.066 0.000 0.888 68 D CB 0.497 41.321 40.800 0.040 0.000 1.397 68 D HN -0.156 nan 8.370 nan 0.000 0.461 69 K N -0.507 119.932 120.400 0.065 0.000 2.063 69 K HA -0.205 4.116 4.320 0.001 0.000 0.208 69 K C 1.240 177.870 176.600 0.051 0.000 1.048 69 K CA 1.692 58.021 56.287 0.069 0.000 0.928 69 K CB -0.020 32.511 32.500 0.052 0.000 0.713 69 K HN 0.403 nan 8.250 nan 0.000 0.442 70 E N 0.612 120.830 120.200 0.030 0.000 2.072 70 E HA -0.159 4.192 4.350 0.001 0.000 0.191 70 E C 2.144 178.741 176.600 -0.006 0.000 0.985 70 E CA 1.355 57.763 56.400 0.014 0.000 0.801 70 E CB 0.019 29.724 29.700 0.008 0.000 0.750 70 E HN 0.359 nan 8.360 nan 0.000 0.452 71 Q N -0.083 119.709 119.800 -0.014 0.000 2.084 71 Q HA -0.150 4.191 4.340 0.001 0.000 0.202 71 Q C 2.278 178.214 176.000 -0.106 0.000 0.978 71 Q CA 1.347 57.114 55.803 -0.060 0.000 0.844 71 Q CB -0.248 28.456 28.738 -0.058 0.000 0.898 71 Q HN 0.305 nan 8.270 nan 0.000 0.426 72 A N 1.342 124.138 122.820 -0.039 0.000 1.883 72 A HA -0.269 4.052 4.320 0.001 0.000 0.217 72 A C 1.997 179.613 177.584 0.052 0.000 1.186 72 A CA 1.659 53.700 52.037 0.007 0.000 0.624 72 A CB -0.583 18.556 19.000 0.232 0.000 0.822 72 A HN 0.383 nan 8.150 nan 0.000 0.444 73 Q N -0.996 118.837 119.800 0.056 0.000 2.170 73 Q HA -0.185 4.156 4.340 0.001 0.000 0.203 73 Q C 2.112 178.116 176.000 0.006 0.000 0.976 73 Q CA 1.288 57.122 55.803 0.051 0.000 0.858 73 Q CB -0.177 28.584 28.738 0.039 0.000 0.907 73 Q HN 0.592 nan 8.270 nan 0.000 0.433 74 Q N 0.019 119.796 119.800 -0.039 0.000 2.297 74 Q HA 0.013 4.354 4.340 0.001 0.000 0.204 74 Q C 0.788 176.727 176.000 -0.100 0.000 0.962 74 Q CA 0.487 56.255 55.803 -0.059 0.000 0.879 74 Q CB 0.002 28.701 28.738 -0.066 0.000 0.947 74 Q HN 0.396 nan 8.270 nan 0.000 0.462 75 M N 2.738 122.227 119.600 -0.185 0.000 2.146 75 M HA 0.065 4.546 4.480 0.001 0.000 0.352 75 M C -0.106 176.115 176.300 -0.131 0.000 1.343 75 M CA -0.429 54.699 55.300 -0.288 0.000 1.115 75 M CB 0.472 32.634 32.600 -0.730 0.000 1.657 75 M HN 0.024 nan 8.290 nan 0.000 0.471 76 N N 3.347 122.003 118.700 -0.073 0.000 2.354 76 N HA 0.006 4.746 4.740 0.001 0.000 0.246 76 N C 0.441 175.997 175.510 0.078 0.000 1.285 76 N CA -0.054 53.004 53.050 0.013 0.000 0.925 76 N CB 0.380 38.864 38.487 -0.006 0.000 1.174 76 N HN 0.791 nan 8.380 nan 0.000 0.478 77 Q N -0.308 119.560 119.800 0.114 0.000 2.172 77 Q HA -0.159 4.182 4.340 0.001 0.000 0.200 77 Q C 1.508 177.561 176.000 0.089 0.000 0.964 77 Q CA 0.944 56.857 55.803 0.183 0.000 0.855 77 Q CB -0.183 28.684 28.738 0.215 0.000 0.918 77 Q HN 0.734 nan 8.270 nan 0.000 0.444 78 K N 0.992 121.318 120.400 -0.124 0.000 1.985 78 K HA -0.186 4.135 4.320 0.001 0.000 0.210 78 K C 1.535 178.061 176.600 -0.123 0.000 1.047 78 K CA 1.997 58.055 56.287 -0.383 0.000 0.932 78 K CB -0.017 32.196 32.500 -0.478 0.000 0.716 78 K HN 0.157 nan 8.250 nan 0.000 0.439 79 D N -0.078 120.281 120.400 -0.069 0.000 2.158 79 D HA -0.184 4.457 4.640 0.001 0.000 0.197 79 D C 1.671 177.995 176.300 0.040 0.000 0.995 79 D CA 0.921 54.901 54.000 -0.034 0.000 0.846 79 D CB -0.221 40.533 40.800 -0.078 0.000 0.941 79 D HN 0.144 nan 8.370 nan 0.000 0.456 80 F N 0.794 120.702 119.950 -0.069 0.000 2.113 80 F HA -0.032 4.496 4.527 0.001 0.000 0.297 80 F C 2.204 177.999 175.800 -0.009 0.000 1.103 80 F CA 0.695 58.653 58.000 -0.071 0.000 1.248 80 F CB -0.660 38.298 39.000 -0.071 0.000 0.999 80 F HN -0.065 nan 8.300 nan 0.000 0.475 81 L N -1.165 120.195 121.223 0.229 0.000 2.046 81 L HA -0.236 4.105 4.340 0.001 0.000 0.208 81 L C 2.697 179.641 176.870 0.123 0.000 1.077 81 L CA 1.598 56.526 54.840 0.148 0.000 0.747 81 L CB -0.962 41.176 42.059 0.132 0.000 0.896 81 L HN 0.149 nan 8.230 nan 0.000 0.432 82 S N 0.171 115.928 115.700 0.096 0.000 2.368 82 S HA -0.196 4.275 4.470 0.001 0.000 0.225 82 S C 1.996 176.658 174.600 0.104 0.000 1.030 82 S CA 1.231 59.477 58.200 0.077 0.000 0.999 82 S CB -0.263 62.961 63.200 0.039 0.000 0.844 82 S HN 0.282 nan 8.310 nan 0.000 0.459 83 L N 1.796 123.094 121.223 0.124 0.000 1.990 83 L HA -0.049 4.292 4.340 0.001 0.000 0.213 83 L C 2.143 179.134 176.870 0.201 0.000 1.072 83 L CA 1.950 56.881 54.840 0.153 0.000 0.755 83 L CB -0.778 41.370 42.059 0.148 0.000 0.889 83 L HN 0.456 nan 8.230 nan 0.000 0.432 84 I N -1.716 118.994 120.570 0.234 0.000 2.208 84 I HA -0.304 3.867 4.170 0.001 0.000 0.245 84 I C 2.345 178.541 176.117 0.131 0.000 1.097 84 I CA 1.263 62.689 61.300 0.211 0.000 1.363 84 I CB -0.368 37.739 38.000 0.178 0.000 1.051 84 I HN 0.115 nan 8.210 nan 0.000 0.413 85 V N -0.006 119.970 119.914 0.102 0.000 2.295 85 V HA -0.285 3.836 4.120 0.001 0.000 0.246 85 V C 2.537 178.666 176.094 0.058 0.000 1.049 85 V CA 2.160 64.497 62.300 0.063 0.000 1.024 85 V CB -0.530 31.325 31.823 0.053 0.000 0.648 85 V HN 0.380 nan 8.190 nan 0.000 0.447 86 S N -0.099 115.660 115.700 0.098 0.000 2.374 86 S HA -0.195 4.275 4.470 0.001 0.000 0.227 86 S C 1.846 176.515 174.600 0.114 0.000 1.037 86 S CA 1.943 60.218 58.200 0.125 0.000 1.024 86 S CB -0.395 62.904 63.200 0.164 0.000 0.861 86 S HN 0.513 nan 8.310 nan 0.000 0.456 87 I N 1.033 121.692 120.570 0.149 0.000 2.179 87 I HA -0.189 3.982 4.170 0.001 0.000 0.242 87 I C 2.122 178.382 176.117 0.239 0.000 1.088 87 I CA 1.103 62.525 61.300 0.203 0.000 1.357 87 I CB -0.356 37.772 38.000 0.213 0.000 1.051 87 I HN 0.224 nan 8.210 nan 0.000 0.409 88 L N 0.088 121.394 121.223 0.139 0.000 2.046 88 L HA -0.196 4.145 4.340 0.001 0.000 0.208 88 L C 2.781 179.668 176.870 0.028 0.000 1.077 88 L CA 1.404 56.308 54.840 0.106 0.000 0.747 88 L CB -0.490 41.593 42.059 0.040 0.000 0.896 88 L HN 0.149 nan 8.230 nan 0.000 0.432 89 R N -0.344 120.085 120.500 -0.118 0.000 2.096 89 R HA -0.144 4.197 4.340 0.001 0.000 0.235 89 R C 2.547 178.494 176.300 -0.589 0.000 1.127 89 R CA 1.600 57.458 56.100 -0.403 0.000 0.968 89 R CB -0.387 29.525 30.300 -0.646 0.000 0.861 89 R HN 0.453 nan 8.270 nan 0.000 0.440 90 S N -0.742 114.739 115.700 -0.366 0.000 2.474 90 S HA -0.143 4.328 4.470 0.001 0.000 0.235 90 S C 1.367 175.943 174.600 -0.040 0.000 0.997 90 S CA 0.497 58.661 58.200 -0.061 0.000 0.949 90 S CB -0.252 63.096 63.200 0.245 0.000 0.766 90 S HN 0.446 nan 8.310 nan 0.000 0.517 91 W N 1.973 123.280 121.300 0.011 0.000 3.003 91 W HA 0.366 5.026 4.660 0.001 0.000 0.257 91 W C 1.889 178.345 176.519 -0.105 0.000 1.308 91 W CA -0.388 56.944 57.345 -0.022 0.000 1.529 91 W CB -0.139 29.309 29.460 -0.019 0.000 1.115 91 W HN 0.265 nan 8.180 nan 0.000 0.659 92 N N 0.797 119.528 118.700 0.052 0.000 2.104 92 N HA -0.213 4.528 4.740 0.001 0.000 0.190 92 N C 1.534 177.035 175.510 -0.015 0.000 1.024 92 N CA 1.766 54.825 53.050 0.015 0.000 0.853 92 N CB -0.653 37.815 38.487 -0.032 0.000 1.008 92 N HN 0.224 nan 8.380 nan 0.000 0.424 93 E N 1.499 121.668 120.200 -0.051 0.000 2.023 93 E HA -0.088 4.263 4.350 0.001 0.000 0.196 93 E C -0.892 175.589 176.600 -0.199 0.000 1.003 93 E CA 1.503 57.883 56.400 -0.032 0.000 0.809 93 E CB -0.890 28.864 29.700 0.090 0.000 0.755 93 E HN 0.261 nan 8.360 nan 0.000 0.449 94 P HA -0.133 nan 4.420 nan 0.000 0.217 94 P C 1.438 178.493 177.300 -0.409 0.000 1.150 94 P CA 1.196 63.616 63.100 -1.134 0.000 0.832 94 P CB -0.037 30.620 31.700 -1.738 0.000 0.787 95 L N -1.841 119.322 121.223 -0.100 0.000 2.093 95 L HA -0.173 4.168 4.340 0.001 0.000 0.208 95 L C 2.911 179.760 176.870 -0.035 0.000 1.085 95 L CA 1.458 56.300 54.840 0.003 0.000 0.755 95 L CB -1.185 40.917 42.059 0.071 0.000 0.904 95 L HN -0.069 nan 8.230 nan 0.000 0.435 96 Y N 0.175 120.375 120.300 -0.166 0.000 2.145 96 Y HA -0.292 4.259 4.550 0.001 0.000 0.286 96 Y C 2.807 178.571 175.900 -0.226 0.000 1.145 96 Y CA 1.741 59.714 58.100 -0.212 0.000 1.148 96 Y CB -0.309 37.960 38.460 -0.320 0.000 0.981 96 Y HN 0.187 nan 8.280 nan 0.000 0.507 97 H N -0.576 118.440 119.070 -0.090 0.000 2.395 97 H HA -0.114 4.443 4.556 0.001 0.000 0.299 97 H C 2.231 177.483 175.328 -0.128 0.000 1.070 97 H CA 1.467 57.437 56.048 -0.129 0.000 1.356 97 H CB -0.490 29.309 29.762 0.062 0.000 1.401 97 H HN 0.435 nan 8.280 nan 0.000 0.524 98 L N 0.702 121.910 121.223 -0.025 0.000 1.989 98 L HA -0.148 4.192 4.340 0.001 0.000 0.211 98 L C 2.363 179.240 176.870 0.012 0.000 1.071 98 L CA 1.327 56.188 54.840 0.034 0.000 0.749 98 L CB -0.881 41.191 42.059 0.022 0.000 0.890 98 L HN -0.046 nan 8.230 nan 0.000 0.431 99 V N -0.591 119.276 119.914 -0.079 0.000 2.343 99 V HA -0.294 3.827 4.120 0.001 0.000 0.247 99 V C 2.498 178.516 176.094 -0.127 0.000 1.051 99 V CA 2.217 64.461 62.300 -0.093 0.000 1.036 99 V CB -1.029 30.727 31.823 -0.113 0.000 0.654 99 V HN 0.583 nan 8.190 nan 0.000 0.451 100 T N -0.527 113.870 114.554 -0.262 0.000 2.708 100 T HA -0.172 4.179 4.350 0.001 0.000 0.266 100 T C 1.887 176.546 174.700 -0.070 0.000 1.037 100 T CA 1.471 63.419 62.100 -0.254 0.000 1.146 100 T CB -0.216 68.363 68.868 -0.482 0.000 0.865 100 T HN 0.469 nan 8.240 nan 0.000 0.435 101 E N 0.588 120.794 120.200 0.008 0.000 2.072 101 E HA -0.023 4.328 4.350 0.001 0.000 0.190 101 E C 2.503 179.150 176.600 0.077 0.000 0.982 101 E CA 0.634 57.091 56.400 0.094 0.000 0.803 101 E CB -0.442 29.382 29.700 0.208 0.000 0.755 101 E HN 0.317 nan 8.360 nan 0.000 0.453 102 V N 1.196 121.148 119.914 0.064 0.000 2.379 102 V HA -0.177 3.944 4.120 0.001 0.000 0.245 102 V C 2.544 178.643 176.094 0.008 0.000 1.044 102 V CA 1.580 63.895 62.300 0.025 0.000 1.036 102 V CB -0.448 31.388 31.823 0.022 0.000 0.664 102 V HN 0.138 nan 8.190 nan 0.000 0.453 103 R N 0.399 120.898 120.500 -0.002 0.000 2.120 103 R HA -0.101 4.239 4.340 0.001 0.000 0.234 103 R C 2.102 178.402 176.300 0.001 0.000 1.123 103 R CA 1.400 57.496 56.100 -0.007 0.000 0.975 103 R CB -0.477 29.807 30.300 -0.026 0.000 0.866 103 R HN 0.548 nan 8.270 nan 0.000 0.446 104 G N -0.144 108.659 108.800 0.006 0.000 2.920 104 G HA2 -0.006 3.955 3.960 0.001 0.000 0.208 104 G HA3 -0.006 3.955 3.960 0.001 0.000 0.208 104 G C 0.358 175.270 174.900 0.020 0.000 1.159 104 G CA -0.348 44.762 45.100 0.016 0.000 0.784 104 G HN 0.162 nan 8.290 nan 0.000 0.535 105 M N 0.245 119.855 119.600 0.016 0.000 2.252 105 M HA 0.096 4.576 4.480 0.001 0.000 0.333 105 M C 1.735 178.043 176.300 0.014 0.000 1.111 105 M CA -0.159 55.149 55.300 0.013 0.000 1.140 105 M CB 1.238 33.841 32.600 0.004 0.000 1.538 105 M HN 0.118 nan 8.290 nan 0.000 0.448 106 Q N 1.498 121.307 119.800 0.015 0.000 2.050 106 Q HA -0.105 4.236 4.340 0.001 0.000 0.202 106 Q C -0.121 175.887 176.000 0.013 0.000 0.980 106 Q CA 1.693 57.504 55.803 0.014 0.000 0.840 106 Q CB 0.382 29.128 28.738 0.014 0.000 0.898 106 Q HN 0.438 nan 8.270 nan 0.000 0.424 107 E N 0.135 120.344 120.200 0.016 0.000 2.916 107 E HA 0.386 4.737 4.350 0.001 0.000 0.217 107 E C -1.482 175.133 176.600 0.025 0.000 1.100 107 E CA -0.236 56.175 56.400 0.018 0.000 0.891 107 E CB 0.622 30.332 29.700 0.017 0.000 1.311 107 E HN 0.351 nan 8.360 nan 0.000 0.421 108 A N 3.730 126.562 122.820 0.020 0.000 2.451 108 A HA 0.317 4.638 4.320 0.001 0.000 0.266 108 A C -1.872 175.733 177.584 0.035 0.000 1.119 108 A CA -1.053 50.998 52.037 0.023 0.000 0.786 108 A CB -0.245 18.764 19.000 0.014 0.000 1.061 108 A HN 0.158 nan 8.150 nan 0.000 0.503 109 P HA -0.003 nan 4.420 nan 0.000 0.260 109 P C 0.307 177.634 177.300 0.045 0.000 1.207 109 P CA 0.284 63.426 63.100 0.070 0.000 0.780 109 P CB 0.695 32.487 31.700 0.155 0.000 0.789 110 E N 3.388 123.603 120.200 0.024 0.000 2.150 110 E HA -0.149 4.202 4.350 0.001 0.000 0.193 110 E C 1.781 178.391 176.600 0.016 0.000 0.985 110 E CA 1.146 57.556 56.400 0.016 0.000 0.814 110 E CB -0.050 29.655 29.700 0.008 0.000 0.752 110 E HN 0.517 nan 8.360 nan 0.000 0.466 111 A N 0.629 123.459 122.820 0.016 0.000 1.898 111 A HA -0.038 4.282 4.320 0.001 0.000 0.214 111 A C 2.081 179.677 177.584 0.020 0.000 1.183 111 A CA 0.648 52.691 52.037 0.011 0.000 0.622 111 A CB -0.370 18.633 19.000 0.004 0.000 0.824 111 A HN 0.262 nan 8.150 nan 0.000 0.444 112 I N -0.602 119.995 120.570 0.044 0.000 2.179 112 I HA -0.235 3.936 4.170 0.001 0.000 0.242 112 I C 2.457 178.595 176.117 0.035 0.000 1.088 112 I CA 1.345 62.680 61.300 0.060 0.000 1.357 112 I CB -0.273 37.800 38.000 0.123 0.000 1.051 112 I HN 0.405 nan 8.210 nan 0.000 0.409 113 L N 1.005 122.246 121.223 0.031 0.000 2.042 113 L HA -0.236 4.105 4.340 0.001 0.000 0.210 113 L C 2.751 179.626 176.870 0.008 0.000 1.076 113 L CA 2.373 57.223 54.840 0.017 0.000 0.749 113 L CB -0.715 41.353 42.059 0.014 0.000 0.893 113 L HN 0.365 nan 8.230 nan 0.000 0.432 114 S N -1.290 114.415 115.700 0.009 0.000 2.399 114 S HA -0.217 4.254 4.470 0.001 0.000 0.231 114 S C 1.971 176.570 174.600 -0.001 0.000 1.022 114 S CA 1.304 59.507 58.200 0.006 0.000 0.983 114 S CB -0.555 62.650 63.200 0.009 0.000 0.803 114 S HN 0.565 nan 8.310 nan 0.000 0.480 115 K N 1.524 121.916 120.400 -0.013 0.000 2.076 115 K HA 0.246 4.567 4.320 0.001 0.000 0.204 115 K C 2.625 179.199 176.600 -0.042 0.000 1.051 115 K CA 0.869 57.132 56.287 -0.040 0.000 0.949 115 K CB -0.507 31.958 32.500 -0.059 0.000 0.726 115 K HN 0.427 nan 8.250 nan 0.000 0.443 116 A N 1.247 124.052 122.820 -0.025 0.000 1.883 116 A HA -0.163 4.158 4.320 0.001 0.000 0.217 116 A C 2.376 179.948 177.584 -0.020 0.000 1.186 116 A CA 1.615 53.637 52.037 -0.025 0.000 0.624 116 A CB -0.857 18.140 19.000 -0.006 0.000 0.822 116 A HN 0.069 nan 8.150 nan 0.000 0.444 117 V N -0.087 119.821 119.914 -0.010 0.000 2.287 117 V HA -0.264 3.856 4.120 0.001 0.000 0.248 117 V C 2.648 178.748 176.094 0.011 0.000 1.053 117 V CA 2.563 64.863 62.300 -0.001 0.000 1.027 117 V CB -0.684 31.142 31.823 0.004 0.000 0.646 117 V HN 0.741 nan 8.190 nan 0.000 0.447 118 E N 0.197 120.406 120.200 0.016 0.000 2.110 118 E HA -0.174 4.177 4.350 0.001 0.000 0.193 118 E C 1.918 178.542 176.600 0.040 0.000 0.988 118 E CA 1.525 57.955 56.400 0.050 0.000 0.804 118 E CB -0.317 29.426 29.700 0.071 0.000 0.745 118 E HN 0.625 nan 8.360 nan 0.000 0.458 119 I N 0.453 121.013 120.570 -0.017 0.000 2.353 119 I HA -0.177 3.994 4.170 0.001 0.000 0.248 119 I C 2.519 178.627 176.117 -0.016 0.000 1.119 119 I CA 1.186 62.461 61.300 -0.041 0.000 1.417 119 I CB -0.308 37.631 38.000 -0.102 0.000 1.078 119 I HN 0.251 nan 8.210 nan 0.000 0.421 120 E N 1.469 121.665 120.200 -0.007 0.000 2.049 120 E HA -0.285 4.065 4.350 0.001 0.000 0.198 120 E C 1.972 178.585 176.600 0.022 0.000 1.007 120 E CA 1.756 58.162 56.400 0.011 0.000 0.809 120 E CB 0.010 29.718 29.700 0.014 0.000 0.749 120 E HN 0.513 nan 8.360 nan 0.000 0.450 121 E N -0.356 119.860 120.200 0.027 0.000 2.106 121 E HA -0.175 4.176 4.350 0.001 0.000 0.192 121 E C 2.299 178.919 176.600 0.032 0.000 0.984 121 E CA 0.809 57.227 56.400 0.030 0.000 0.806 121 E CB 0.048 29.767 29.700 0.032 0.000 0.750 121 E HN 0.296 nan 8.360 nan 0.000 0.458 122 Q N -0.043 119.787 119.800 0.050 0.000 2.187 122 Q HA -0.038 4.303 4.340 0.001 0.000 0.199 122 Q C 2.202 178.224 176.000 0.036 0.000 0.957 122 Q CA 1.043 56.883 55.803 0.060 0.000 0.857 122 Q CB -0.287 28.538 28.738 0.146 0.000 0.929 122 Q HN 0.232 nan 8.270 nan 0.000 0.453 123 T N 1.603 116.168 114.554 0.019 0.000 2.746 123 T HA -0.125 4.226 4.350 0.001 0.000 0.267 123 T C 1.793 176.497 174.700 0.007 0.000 1.039 123 T CA 1.404 63.506 62.100 0.003 0.000 1.142 123 T CB -0.005 68.859 68.868 -0.006 0.000 0.866 123 T HN 0.247 nan 8.240 nan 0.000 0.444 124 K N 0.753 121.159 120.400 0.010 0.000 2.032 124 K HA -0.048 4.272 4.320 0.001 0.000 0.209 124 K C 2.579 179.178 176.600 -0.002 0.000 1.048 124 K CA 1.251 57.539 56.287 0.003 0.000 0.927 124 K CB -0.131 32.373 32.500 0.006 0.000 0.712 124 K HN 0.158 nan 8.250 nan 0.000 0.441 125 R N 0.341 120.842 120.500 0.001 0.000 2.081 125 R HA -0.122 4.219 4.340 0.001 0.000 0.235 125 R C 2.295 178.588 176.300 -0.012 0.000 1.131 125 R CA 1.106 57.202 56.100 -0.007 0.000 0.960 125 R CB -0.347 29.949 30.300 -0.006 0.000 0.856 125 R HN 0.109 nan 8.270 nan 0.000 0.436 126 L N 0.797 122.017 121.223 -0.005 0.000 2.046 126 L HA -0.129 4.212 4.340 0.001 0.000 0.208 126 L C 1.971 178.828 176.870 -0.022 0.000 1.077 126 L CA 1.500 56.333 54.840 -0.012 0.000 0.747 126 L CB -0.580 41.478 42.059 -0.000 0.000 0.896 126 L HN 0.143 nan 8.230 nan 0.000 0.432 127 L N -0.294 120.920 121.223 -0.015 0.000 2.083 127 L HA -0.198 4.143 4.340 0.001 0.000 0.209 127 L C 2.322 179.177 176.870 -0.025 0.000 1.083 127 L CA 1.754 56.583 54.840 -0.018 0.000 0.752 127 L CB -0.712 41.337 42.059 -0.017 0.000 0.899 127 L HN 0.412 nan 8.230 nan 0.000 0.433 128 E N -0.870 119.316 120.200 -0.025 0.000 2.058 128 E HA -0.218 4.132 4.350 0.001 0.000 0.194 128 E C 2.191 178.766 176.600 -0.042 0.000 0.997 128 E CA 1.124 57.508 56.400 -0.028 0.000 0.801 128 E CB -0.105 29.581 29.700 -0.023 0.000 0.746 128 E HN 0.387 nan 8.360 nan 0.000 0.450 129 R N 0.172 120.641 120.500 -0.051 0.000 2.083 129 R HA -0.126 4.215 4.340 0.001 0.000 0.237 129 R C 2.178 178.410 176.300 -0.112 0.000 1.137 129 R CA 1.193 57.243 56.100 -0.082 0.000 0.951 129 R CB -0.562 29.685 30.300 -0.088 0.000 0.851 129 R HN 0.286 nan 8.270 nan 0.000 0.434 130 M N 0.909 120.453 119.600 -0.093 0.000 2.175 130 M HA -0.077 4.404 4.480 0.001 0.000 0.264 130 M C 1.911 178.169 176.300 -0.071 0.000 1.063 130 M CA 1.413 56.652 55.300 -0.102 0.000 1.119 130 M CB -0.844 31.725 32.600 -0.051 0.000 1.377 130 M HN 0.178 nan 8.290 nan 0.000 0.415 131 E N 0.266 120.439 120.200 -0.043 0.000 2.110 131 E HA -0.135 4.216 4.350 0.001 0.000 0.193 131 E C 2.168 178.748 176.600 -0.033 0.000 0.988 131 E CA 0.869 57.255 56.400 -0.024 0.000 0.804 131 E CB -0.220 29.473 29.700 -0.012 0.000 0.745 131 E HN 0.419 nan 8.360 nan 0.000 0.458 132 L N 0.657 121.849 121.223 -0.052 0.000 2.046 132 L HA -0.211 4.130 4.340 0.001 0.000 0.208 132 L C 2.392 179.218 176.870 -0.074 0.000 1.077 132 L CA 1.038 55.845 54.840 -0.056 0.000 0.747 132 L CB -0.346 41.676 42.059 -0.062 0.000 0.896 132 L HN 0.164 nan 8.230 nan 0.000 0.432 133 I N -1.096 119.399 120.570 -0.126 0.000 2.179 133 I HA -0.268 3.903 4.170 0.001 0.000 0.242 133 I C 2.446 178.528 176.117 -0.057 0.000 1.088 133 I CA 1.059 62.259 61.300 -0.168 0.000 1.357 133 I CB -0.297 37.469 38.000 -0.390 0.000 1.051 133 I HN 0.006 nan 8.210 nan 0.000 0.409 134 V N 0.935 120.838 119.914 -0.018 0.000 2.332 134 V HA -0.293 3.828 4.120 0.001 0.000 0.248 134 V C 2.616 178.742 176.094 0.054 0.000 1.055 134 V CA 2.320 64.654 62.300 0.057 0.000 1.038 134 V CB -0.838 31.019 31.823 0.056 0.000 0.651 134 V HN 0.630 nan 8.190 nan 0.000 0.450 135 S N -1.061 114.650 115.700 0.018 0.000 2.474 135 S HA -0.185 4.286 4.470 0.001 0.000 0.235 135 S C 1.816 176.416 174.600 0.000 0.000 0.997 135 S CA 0.891 59.100 58.200 0.014 0.000 0.949 135 S CB -0.202 62.999 63.200 0.002 0.000 0.766 135 S HN 0.579 nan 8.310 nan 0.000 0.517 136 Q N 0.645 120.437 119.800 -0.014 0.000 2.165 136 Q HA 0.213 4.554 4.340 0.001 0.000 0.197 136 Q C 2.407 178.376 176.000 -0.052 0.000 0.952 136 Q CA 1.147 56.934 55.803 -0.026 0.000 0.848 136 Q CB -0.402 28.321 28.738 -0.026 0.000 0.931 136 Q HN 0.562 nan 8.270 nan 0.000 0.470 137 V N -0.451 119.424 119.914 -0.066 0.000 2.825 137 V HA -0.053 4.068 4.120 0.001 0.000 0.246 137 V C 0.015 175.811 176.094 -0.497 0.000 1.068 137 V CA 0.968 63.138 62.300 -0.216 0.000 1.088 137 V CB -0.160 31.590 31.823 -0.122 0.000 0.733 137 V HN 0.300 nan 8.190 nan 0.000 0.468 138 H N -0.772 118.314 119.070 0.028 0.000 2.429 138 H HA 0.293 4.850 4.556 0.002 0.000 0.231 138 H C -2.203 173.136 175.328 0.018 0.000 1.416 138 H CA -1.310 54.754 56.048 0.026 0.000 1.443 138 H CB 0.925 30.707 29.762 0.033 0.000 1.591 138 H HN 0.138 nan 8.280 nan 0.000 0.507 139 P HA -0.121 nan 4.420 nan 0.000 0.228 139 P C 0.412 177.742 177.300 0.050 0.000 1.151 139 P CA 1.153 64.279 63.100 0.044 0.000 0.770 139 P CB 0.401 32.112 31.700 0.018 0.000 0.786 140 E N -1.943 118.297 120.200 0.068 0.000 2.603 140 E HA 0.039 4.390 4.350 0.001 0.000 0.211 140 E C 0.161 176.794 176.600 0.054 0.000 0.995 140 E CA -0.100 56.332 56.400 0.053 0.000 0.990 140 E CB 0.027 29.753 29.700 0.044 0.000 1.036 140 E HN 0.120 nan 8.360 nan 0.000 0.475 141 T N 0.623 115.219 114.554 0.070 0.000 2.933 141 T HA -0.068 4.283 4.350 0.001 0.000 0.306 141 T C 0.382 175.103 174.700 0.035 0.000 1.045 141 T CA -0.576 61.551 62.100 0.045 0.000 1.143 141 T CB 0.441 69.333 68.868 0.040 0.000 1.003 141 T HN 0.085 nan 8.240 nan 0.000 0.540 142 K N 2.802 123.216 120.400 0.025 0.000 2.489 142 K HA 0.016 4.337 4.320 0.001 0.000 0.278 142 K C 0.801 177.418 176.600 0.028 0.000 1.000 142 K CA -0.081 56.220 56.287 0.023 0.000 1.012 142 K CB 0.338 32.849 32.500 0.017 0.000 0.903 142 K HN 0.870 nan 8.250 nan 0.000 0.485 143 E N 1.943 122.159 120.200 0.027 0.000 2.301 143 E HA -0.016 4.335 4.350 0.001 0.000 0.195 143 E C -0.886 175.736 176.600 0.036 0.000 1.171 143 E CA -0.222 56.197 56.400 0.032 0.000 1.142 143 E CB -0.318 29.398 29.700 0.027 0.000 1.218 143 E HN 0.463 nan 8.360 nan 0.000 0.448 144 N N 2.128 120.849 118.700 0.035 0.000 2.439 144 N HA 0.075 4.816 4.740 0.001 0.000 0.249 144 N C -1.057 174.487 175.510 0.056 0.000 1.003 144 N CA -0.405 52.666 53.050 0.036 0.000 0.942 144 N CB 1.018 39.518 38.487 0.021 0.000 1.115 144 N HN 0.183 nan 8.380 nan 0.000 0.505 145 E N 1.898 122.142 120.200 0.073 0.000 2.384 145 E HA 0.171 4.521 4.350 0.001 0.000 0.266 145 E C -0.209 176.419 176.600 0.047 0.000 1.012 145 E CA 0.164 56.639 56.400 0.125 0.000 0.901 145 E CB 1.145 30.960 29.700 0.191 0.000 0.967 145 E HN 0.512 nan 8.360 nan 0.000 0.435 146 I N 3.696 124.313 120.570 0.078 0.000 2.576 146 I HA 0.247 4.418 4.170 0.001 0.000 0.279 146 I C -1.785 174.391 176.117 0.098 0.000 1.114 146 I CA -0.720 60.580 61.300 -0.001 0.000 1.076 146 I CB 0.407 38.415 38.000 0.014 0.000 1.212 146 I HN 0.547 nan 8.210 nan 0.000 0.472 147 Y N 6.054 126.379 120.300 0.042 0.000 2.545 147 Y HA 0.936 5.487 4.550 0.001 0.000 0.348 147 Y C -2.884 173.054 175.900 0.064 0.000 1.002 147 Y CA -2.667 55.468 58.100 0.058 0.000 1.039 147 Y CB 0.405 38.907 38.460 0.069 0.000 1.271 147 Y HN 0.300 nan 8.280 nan 0.000 0.467 148 P HA 0.225 nan 4.420 nan 0.000 0.275 148 P C -0.870 176.590 177.300 0.266 0.000 1.228 148 P CA -0.320 62.892 63.100 0.187 0.000 0.786 148 P CB 1.995 33.805 31.700 0.184 0.000 0.927 149 V N 2.970 122.961 119.914 0.128 0.000 2.465 149 V HA 0.149 4.270 4.120 0.001 0.000 0.279 149 V C 0.015 176.153 176.094 0.074 0.000 1.045 149 V CA -0.458 61.897 62.300 0.092 0.000 0.938 149 V CB 0.878 32.700 31.823 -0.002 0.000 0.986 149 V HN 0.659 nan 8.190 nan 0.000 0.467 150 W N 5.078 126.212 121.300 -0.277 0.000 2.351 150 W HA 0.550 5.211 4.660 0.001 0.000 0.311 150 W C 0.381 176.759 176.519 -0.235 0.000 1.168 150 W CA -0.411 56.646 57.345 -0.480 0.000 1.200 150 W CB 1.477 30.422 29.460 -0.860 0.000 1.221 150 W HN 0.560 nan 8.180 nan 0.000 0.519 151 S N 3.611 118.860 115.700 -0.752 0.000 2.359 151 S HA 0.352 4.823 4.470 0.001 0.000 0.148 151 S C 0.067 174.003 174.600 -1.107 0.000 1.610 151 S CA -0.391 57.358 58.200 -0.752 0.000 1.274 151 S CB 0.523 63.516 63.200 -0.345 0.000 1.380 151 S HN 0.809 nan 8.310 nan 0.000 0.380 152 G N 0.656 108.147 108.800 -2.182 0.000 3.453 152 G HA2 0.266 4.227 3.960 0.001 0.000 0.263 152 G HA3 0.266 4.227 3.960 0.001 0.000 0.263 152 G C 0.787 175.183 174.900 -0.840 0.000 1.060 152 G CA -0.241 44.055 45.100 -1.341 0.000 0.793 152 G HN 0.502 nan 8.290 nan 0.000 0.532 153 L N 1.512 122.252 121.223 -0.804 0.000 2.042 153 L HA 0.097 4.438 4.340 0.001 0.000 0.210 153 L C -0.094 176.670 176.870 -0.177 0.000 1.076 153 L CA 2.024 56.707 54.840 -0.261 0.000 0.749 153 L CB -0.617 41.277 42.059 -0.275 0.000 0.893 153 L HN 0.024 nan 8.230 nan 0.000 0.432 154 P HA -0.115 nan 4.420 nan 0.000 0.216 154 P C 1.730 178.983 177.300 -0.079 0.000 1.150 154 P CA 1.697 64.729 63.100 -0.114 0.000 0.837 154 P CB -0.006 31.624 31.700 -0.117 0.000 0.786 155 S N -0.968 114.669 115.700 -0.105 0.000 2.428 155 S HA -0.008 4.463 4.470 0.001 0.000 0.230 155 S C 1.723 176.311 174.600 -0.021 0.000 1.014 155 S CA 0.786 58.957 58.200 -0.048 0.000 0.957 155 S CB -0.889 62.280 63.200 -0.051 0.000 0.784 155 S HN 0.134 nan 8.310 nan 0.000 0.499 156 L N 0.975 122.154 121.223 -0.075 0.000 2.201 156 L HA -0.058 4.283 4.340 0.001 0.000 0.212 156 L C 2.246 179.163 176.870 0.079 0.000 1.105 156 L CA 1.025 55.795 54.840 -0.116 0.000 0.775 156 L CB -0.387 41.516 42.059 -0.260 0.000 0.913 156 L HN 0.356 nan 8.230 nan 0.000 0.440 157 Q N -0.767 119.060 119.800 0.045 0.000 2.392 157 Q HA 0.131 4.472 4.340 0.001 0.000 0.203 157 Q C 0.494 176.531 176.000 0.062 0.000 0.917 157 Q CA -0.186 55.656 55.803 0.066 0.000 0.939 157 Q CB 0.322 29.078 28.738 0.030 0.000 1.063 157 Q HN 0.444 nan 8.270 nan 0.000 0.516 158 M N 0.152 119.786 119.600 0.056 0.000 2.245 158 M HA -0.073 4.408 4.480 0.001 0.000 0.335 158 M C 1.146 177.486 176.300 0.068 0.000 1.155 158 M CA 0.045 55.377 55.300 0.053 0.000 1.055 158 M CB 0.620 33.253 32.600 0.055 0.000 1.670 158 M HN 0.147 nan 8.290 nan 0.000 0.447 159 A N 1.795 124.646 122.820 0.052 0.000 1.968 159 A HA -0.081 4.240 4.320 0.001 0.000 0.217 159 A C 0.741 178.360 177.584 0.058 0.000 1.169 159 A CA 0.904 52.972 52.037 0.052 0.000 0.638 159 A CB -0.410 18.613 19.000 0.038 0.000 0.812 159 A HN 0.859 nan 8.150 nan 0.000 0.446 160 D N 0.250 120.684 120.400 0.058 0.000 2.426 160 D HA 0.004 4.645 4.640 0.001 0.000 0.261 160 D C 1.050 177.405 176.300 0.090 0.000 1.245 160 D CA 0.413 54.452 54.000 0.064 0.000 0.917 160 D CB 0.389 41.223 40.800 0.057 0.000 1.123 160 D HN 0.500 nan 8.370 nan 0.000 0.508 161 E N 3.055 123.309 120.200 0.090 0.000 2.150 161 E HA -0.241 4.110 4.350 0.001 0.000 0.193 161 E C 1.331 178.026 176.600 0.158 0.000 0.985 161 E CA 0.842 57.305 56.400 0.106 0.000 0.814 161 E CB 0.177 29.927 29.700 0.083 0.000 0.752 161 E HN 0.734 nan 8.360 nan 0.000 0.466 162 E N -0.301 120.001 120.200 0.171 0.000 2.107 162 E HA -0.106 4.245 4.350 0.001 0.000 0.191 162 E C 1.972 178.742 176.600 0.283 0.000 0.982 162 E CA 1.116 57.672 56.400 0.260 0.000 0.809 162 E CB 0.111 29.915 29.700 0.173 0.000 0.756 162 E HN 0.111 nan 8.360 nan 0.000 0.459 163 S N 0.275 116.083 115.700 0.181 0.000 2.368 163 S HA -0.120 4.351 4.470 0.001 0.000 0.224 163 S C 1.836 176.560 174.600 0.207 0.000 1.029 163 S CA 0.972 59.271 58.200 0.166 0.000 0.988 163 S CB -0.194 63.066 63.200 0.099 0.000 0.838 163 S HN 0.231 nan 8.310 nan 0.000 0.462 164 R N 1.040 121.662 120.500 0.202 0.000 2.080 164 R HA -0.013 4.328 4.340 0.001 0.000 0.236 164 R C 2.151 178.669 176.300 0.365 0.000 1.137 164 R CA 1.298 57.548 56.100 0.250 0.000 0.943 164 R CB -0.434 29.998 30.300 0.220 0.000 0.846 164 R HN 0.331 nan 8.270 nan 0.000 0.431 165 L N 0.109 121.517 121.223 0.308 0.000 2.131 165 L HA -0.163 4.178 4.340 0.001 0.000 0.210 165 L C 2.611 179.718 176.870 0.395 0.000 1.092 165 L CA 1.462 56.479 54.840 0.295 0.000 0.759 165 L CB -0.390 41.699 42.059 0.049 0.000 0.903 165 L HN 0.350 nan 8.230 nan 0.000 0.435 166 S N -0.381 115.625 115.700 0.509 0.000 2.414 166 S HA -0.055 4.416 4.470 0.001 0.000 0.227 166 S C 2.119 176.970 174.600 0.418 0.000 1.022 166 S CA 0.874 59.437 58.200 0.605 0.000 0.958 166 S CB 0.082 63.605 63.200 0.538 0.000 0.797 166 S HN 0.396 nan 8.310 nan 0.000 0.493 167 A N 0.215 123.214 122.820 0.297 0.000 1.902 167 A HA 0.019 4.340 4.320 0.001 0.000 0.217 167 A C 1.910 179.575 177.584 0.136 0.000 1.181 167 A CA 1.451 53.592 52.037 0.173 0.000 0.623 167 A CB -1.127 17.913 19.000 0.067 0.000 0.818 167 A HN 0.671 nan 8.150 nan 0.000 0.443 168 Y N -2.088 118.284 120.300 0.121 0.000 2.181 168 Y HA -0.235 4.315 4.550 0.001 0.000 0.288 168 Y C 2.337 178.126 175.900 -0.185 0.000 1.146 168 Y CA 1.956 60.012 58.100 -0.073 0.000 1.164 168 Y CB -0.662 37.670 38.460 -0.213 0.000 0.982 168 Y HN 0.502 nan 8.280 nan 0.000 0.515 169 Y N 1.212 121.546 120.300 0.057 0.000 2.165 169 Y HA -0.321 4.230 4.550 0.002 0.000 0.286 169 Y C 2.024 178.087 175.900 0.271 0.000 1.155 169 Y CA 1.869 60.077 58.100 0.180 0.000 1.164 169 Y CB -0.361 38.335 38.460 0.394 0.000 0.978 169 Y HN 0.093 nan 8.280 nan 0.000 0.513 170 N N 0.458 119.429 118.700 0.451 0.000 2.188 170 N HA -0.179 4.562 4.740 0.001 0.000 0.184 170 N C 1.948 177.630 175.510 0.287 0.000 1.018 170 N CA 1.318 54.582 53.050 0.356 0.000 0.858 170 N CB -0.682 37.987 38.487 0.303 0.000 0.989 170 N HN 0.470 nan 8.380 nan 0.000 0.426 171 L N 0.801 122.168 121.223 0.239 0.000 1.989 171 L HA -0.107 4.234 4.340 0.001 0.000 0.211 171 L C 1.883 178.884 176.870 0.218 0.000 1.071 171 L CA 1.227 56.225 54.840 0.263 0.000 0.749 171 L CB -0.212 41.938 42.059 0.152 0.000 0.890 171 L HN 0.103 nan 8.230 nan 0.000 0.431 172 L N -1.272 119.999 121.223 0.080 0.000 2.201 172 L HA -0.219 4.122 4.340 0.001 0.000 0.212 172 L C 2.510 179.340 176.870 -0.067 0.000 1.105 172 L CA 1.206 56.066 54.840 0.033 0.000 0.775 172 L CB -0.876 41.200 42.059 0.028 0.000 0.913 172 L HN 0.460 nan 8.230 nan 0.000 0.440 173 H N -0.359 118.564 119.070 -0.245 0.000 2.357 173 H HA -0.150 4.407 4.556 0.002 0.000 0.301 173 H C 2.346 177.519 175.328 -0.259 0.000 1.082 173 H CA 2.103 57.802 56.048 -0.582 0.000 1.342 173 H CB -0.048 29.455 29.762 -0.433 0.000 1.389 173 H HN 0.270 nan 8.280 nan 0.000 0.511 174 c N 0.218 118.867 118.600 0.082 0.000 2.440 174 c HA -0.062 4.509 4.570 0.001 0.000 0.278 174 c C 2.763 176.873 174.090 0.033 0.000 1.295 174 c CA 0.713 57.142 56.329 0.167 0.000 1.738 174 c CB -1.164 41.617 42.510 0.451 0.000 1.987 174 c HN 0.650 nan 8.230 nan 0.000 0.492 175 L N 1.792 122.928 121.223 -0.144 0.000 2.012 175 L HA -0.129 4.212 4.340 0.001 0.000 0.210 175 L C 2.739 179.317 176.870 -0.486 0.000 1.073 175 L CA 1.907 56.316 54.840 -0.718 0.000 0.748 175 L CB -0.864 40.822 42.059 -0.622 0.000 0.891 175 L HN 0.284 nan 8.230 nan 0.000 0.431 176 R N -0.497 119.786 120.500 -0.362 0.000 2.096 176 R HA -0.208 4.133 4.340 0.001 0.000 0.235 176 R C 2.530 178.700 176.300 -0.216 0.000 1.127 176 R CA 1.692 57.623 56.100 -0.283 0.000 0.968 176 R CB -0.263 29.796 30.300 -0.402 0.000 0.861 176 R HN 0.460 nan 8.270 nan 0.000 0.440 177 R N 0.045 120.346 120.500 -0.331 0.000 2.062 177 R HA -0.099 4.242 4.340 0.001 0.000 0.229 177 R C 1.285 177.435 176.300 -0.250 0.000 1.128 177 R CA 1.916 57.841 56.100 -0.291 0.000 0.960 177 R CB -0.118 30.009 30.300 -0.289 0.000 0.855 177 R HN 0.151 nan 8.270 nan 0.000 0.432 178 D N 0.054 120.321 120.400 -0.223 0.000 2.149 178 D HA -0.103 4.538 4.640 0.001 0.000 0.201 178 D C 2.016 178.137 176.300 -0.298 0.000 0.972 178 D CA 1.659 55.541 54.000 -0.197 0.000 0.835 178 D CB -0.061 40.712 40.800 -0.046 0.000 0.966 178 D HN 0.339 nan 8.370 nan 0.000 0.476 179 S N 0.435 115.928 115.700 -0.346 0.000 2.399 179 S HA -0.084 4.387 4.470 0.001 0.000 0.231 179 S C 2.152 176.575 174.600 -0.295 0.000 1.022 179 S CA 1.091 59.140 58.200 -0.251 0.000 0.983 179 S CB -0.305 62.797 63.200 -0.164 0.000 0.803 179 S HN 0.223 nan 8.310 nan 0.000 0.480 180 A N 2.404 124.936 122.820 -0.480 0.000 1.898 180 A HA -0.015 4.306 4.320 0.001 0.000 0.216 180 A C 2.265 179.517 177.584 -0.554 0.000 1.181 180 A CA 1.445 52.966 52.037 -0.860 0.000 0.620 180 A CB -0.558 17.917 19.000 -0.876 0.000 0.819 180 A HN 0.559 nan 8.150 nan 0.000 0.442 181 K N -0.459 119.639 120.400 -0.503 0.000 2.002 181 K HA -0.092 4.229 4.320 0.001 0.000 0.209 181 K C 1.841 177.946 176.600 -0.825 0.000 1.048 181 K CA 1.622 57.461 56.287 -0.748 0.000 0.930 181 K CB -0.427 31.666 32.500 -0.678 0.000 0.714 181 K HN 0.492 nan 8.250 nan 0.000 0.438 182 I N 1.373 121.681 120.570 -0.436 0.000 2.151 182 I HA -0.330 3.841 4.170 0.001 0.000 0.243 182 I C 2.293 178.318 176.117 -0.154 0.000 1.080 182 I CA 1.565 62.747 61.300 -0.197 0.000 1.339 182 I CB -0.285 37.649 38.000 -0.110 0.000 1.039 182 I HN 0.222 nan 8.210 nan 0.000 0.409 183 D N 0.604 120.894 120.400 -0.184 0.000 2.097 183 D HA -0.235 4.406 4.640 0.001 0.000 0.195 183 D C 1.925 178.169 176.300 -0.093 0.000 0.989 183 D CA 1.786 55.723 54.000 -0.104 0.000 0.827 183 D CB -0.193 40.528 40.800 -0.131 0.000 0.966 183 D HN 0.258 nan 8.370 nan 0.000 0.456 184 N N -2.071 116.519 118.700 -0.184 0.000 2.142 184 N HA -0.179 4.561 4.740 0.001 0.000 0.186 184 N C 1.437 176.966 175.510 0.032 0.000 1.023 184 N CA 0.673 53.667 53.050 -0.093 0.000 0.852 184 N CB -0.036 38.364 38.487 -0.144 0.000 0.998 184 N HN 0.142 nan 8.380 nan 0.000 0.424 185 Y N 0.963 121.213 120.300 -0.084 0.000 2.224 185 Y HA -0.084 4.467 4.550 0.001 0.000 0.289 185 Y C 2.043 177.767 175.900 -0.294 0.000 1.146 185 Y CA 0.521 58.480 58.100 -0.235 0.000 1.182 185 Y CB -0.744 37.609 38.460 -0.177 0.000 0.983 185 Y HN 0.151 nan 8.280 nan 0.000 0.524 186 L N -0.388 120.856 121.223 0.036 0.000 2.093 186 L HA -0.218 4.123 4.340 0.001 0.000 0.208 186 L C 2.296 179.204 176.870 0.063 0.000 1.085 186 L CA 1.336 56.222 54.840 0.076 0.000 0.755 186 L CB -0.328 41.794 42.059 0.105 0.000 0.904 186 L HN 0.123 nan 8.230 nan 0.000 0.435 187 K N -0.092 120.328 120.400 0.032 0.000 2.057 187 K HA -0.165 4.156 4.320 0.001 0.000 0.207 187 K C 2.055 178.636 176.600 -0.031 0.000 1.049 187 K CA 1.146 57.441 56.287 0.013 0.000 0.931 187 K CB -0.168 32.346 32.500 0.023 0.000 0.714 187 K HN 0.181 nan 8.250 nan 0.000 0.440 188 L N 0.854 122.053 121.223 -0.041 0.000 1.989 188 L HA -0.233 4.108 4.340 0.001 0.000 0.211 188 L C 2.332 179.127 176.870 -0.126 0.000 1.071 188 L CA 1.278 56.080 54.840 -0.062 0.000 0.749 188 L CB -0.404 41.623 42.059 -0.054 0.000 0.890 188 L HN 0.182 nan 8.230 nan 0.000 0.431 189 L N -0.341 120.760 121.223 -0.204 0.000 2.042 189 L HA -0.271 4.070 4.340 0.001 0.000 0.210 189 L C 2.684 179.338 176.870 -0.359 0.000 1.076 189 L CA 1.425 56.148 54.840 -0.196 0.000 0.749 189 L CB -0.474 41.525 42.059 -0.100 0.000 0.893 189 L HN 0.256 nan 8.230 nan 0.000 0.432 190 K N -0.300 119.818 120.400 -0.469 0.000 2.020 190 K HA -0.238 4.083 4.320 0.001 0.000 0.212 190 K C 2.220 178.600 176.600 -0.367 0.000 1.050 190 K CA 2.232 58.044 56.287 -0.792 0.000 0.929 190 K CB -0.322 31.961 32.500 -0.362 0.000 0.714 190 K HN 0.332 nan 8.250 nan 0.000 0.443 191 c N 0.205 118.723 118.600 -0.137 0.000 2.429 191 c HA -0.051 4.520 4.570 0.001 0.000 0.277 191 c C 2.779 176.851 174.090 -0.030 0.000 1.262 191 c CA 1.088 57.418 56.329 0.001 0.000 1.733 191 c CB -0.916 41.587 42.510 -0.010 0.000 2.010 191 c HN 0.587 nan 8.230 nan 0.000 0.483 192 R N 0.597 121.047 120.500 -0.085 0.000 2.062 192 R HA 0.011 4.352 4.340 0.001 0.000 0.229 192 R C 1.974 178.225 176.300 -0.081 0.000 1.128 192 R CA 1.546 57.614 56.100 -0.053 0.000 0.960 192 R CB -0.244 30.036 30.300 -0.033 0.000 0.855 192 R HN 0.483 nan 8.270 nan 0.000 0.432 193 I N -0.121 120.350 120.570 -0.164 0.000 2.277 193 I HA -0.171 4.000 4.170 0.001 0.000 0.243 193 I C 2.023 178.016 176.117 -0.206 0.000 1.094 193 I CA 1.069 62.276 61.300 -0.154 0.000 1.393 193 I CB -0.024 37.885 38.000 -0.152 0.000 1.078 193 I HN 0.187 nan 8.210 nan 0.000 0.417 194 I N -0.426 119.935 120.570 -0.349 0.000 2.584 194 I HA -0.170 4.001 4.170 0.001 0.000 0.255 194 I C 1.641 177.453 176.117 -0.508 0.000 1.145 194 I CA 0.990 62.012 61.300 -0.463 0.000 1.462 194 I CB -0.084 37.518 38.000 -0.664 0.000 1.102 194 I HN 0.280 nan 8.210 nan 0.000 0.433 195 H N -0.282 118.724 119.070 -0.105 0.000 2.674 195 H HA 0.194 4.750 4.556 0.001 0.000 0.274 195 H C 0.154 175.451 175.328 -0.053 0.000 1.121 195 H CA -0.124 55.882 56.048 -0.071 0.000 1.132 195 H CB 0.122 29.841 29.762 -0.072 0.000 1.606 195 H HN 0.173 nan 8.280 nan 0.000 0.558 196 N N 2.169 120.879 118.700 0.016 0.000 2.710 196 N HA -0.268 4.473 4.740 0.001 0.000 0.249 196 N C -0.724 174.802 175.510 0.027 0.000 1.059 196 N CA 0.843 53.901 53.050 0.014 0.000 0.720 196 N CB -1.349 37.145 38.487 0.011 0.000 0.983 196 N HN 0.394 nan 8.380 nan 0.000 0.544 197 N N -0.997 117.723 118.700 0.033 0.000 2.758 197 N HA -0.197 4.544 4.740 0.001 0.000 0.248 197 N C -1.282 174.238 175.510 0.017 0.000 1.076 197 N CA 1.034 54.097 53.050 0.021 0.000 0.696 197 N CB -1.429 37.068 38.487 0.016 0.000 0.979 197 N HN 0.633 nan 8.380 nan 0.000 0.550 198 N N -0.312 118.406 118.700 0.029 0.000 2.599 198 N HA 0.146 4.887 4.740 0.001 0.000 0.309 198 N C 0.076 175.547 175.510 -0.066 0.000 1.743 198 N CA -0.255 52.792 53.050 -0.005 0.000 0.918 198 N CB 0.299 38.791 38.487 0.008 0.000 1.339 198 N HN 0.205 nan 8.380 nan 0.000 0.493 199 c N 0.000 118.543 118.600 -0.095 0.000 2.653 199 c HA 0.000 4.571 4.570 0.001 0.000 0.325 199 c CA 0.000 56.204 56.329 -0.208 0.000 1.963 199 c CB 0.000 42.411 42.510 -0.164 0.000 2.134 199 c HN 0.000 nan 8.230 nan 0.000 0.568