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 3dru_1_B DATA FIRST_RESID 23 DATA SEQUENCE FNKITPNLAE FAFSLYRQLA HQSNSTNIFF SPVSIATAFA MLSLGTKADT DATA SEQUENCE HDEILEGLNF NLTEIPEAQI HEGFQELLRT LNQPDSQLQL TTGNFLFLSE DATA SEQUENCE GLKLVDKFLE DVKKLYHSEA FTVNFGDTEE AKKQINDYVE KGTQGKIVDL DATA SEQUENCE VKELDRDTVF ALVNYIFFKG KWERPFEVKD TEEEDFHVDQ VTTVKVPMMK DATA SEQUENCE RLGMFNIQHC KKLSSWVLLM KYLGNATAIF FLPDEGKLQH LENELTHDII DATA SEQUENCE TKFLENEDRR SASLHLPKLS ITGTYDLKSV LGQLGITKVF SNGADLSGVT DATA SEQUENCE EEAPLKLSKA VHKAVLTIDE KGTEAXXXXX XXXXPMSIPP EVKFNKPFVF DATA SEQUENCE LMIEQNTKSP LFMGKVVNPT Q 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 23 F HA 0.000 nan 4.527 nan 0.000 0.279 23 F C 0.000 175.794 175.800 -0.010 0.000 0.967 23 F CA 0.000 58.003 58.000 0.005 0.000 1.383 23 F CB 0.000 39.002 39.000 0.004 0.000 1.145 24 N N -0.637 118.055 118.700 -0.015 0.000 1.879 24 N HA -0.498 4.241 4.740 -0.001 0.000 0.133 24 N C 1.066 176.542 175.510 -0.056 0.000 0.197 24 N CA 3.062 56.091 53.050 -0.035 0.000 1.443 24 N CB -0.309 38.157 38.487 -0.034 0.000 1.134 24 N HN 0.836 nan 8.380 nan 0.000 0.591 25 K N -1.729 118.637 120.400 -0.057 0.000 3.368 25 K HA -0.063 4.256 4.320 -0.001 0.000 0.225 25 K C 0.876 177.434 176.600 -0.070 0.000 1.163 25 K CA 1.166 57.414 56.287 -0.066 0.000 0.910 25 K CB -1.670 30.780 32.500 -0.084 0.000 1.663 25 K HN 0.648 nan 8.250 nan 0.000 0.611 26 I N -3.143 117.374 120.570 -0.088 0.000 3.616 26 I HA 0.104 4.274 4.170 -0.001 0.000 0.296 26 I C 1.648 177.724 176.117 -0.067 0.000 1.226 26 I CA 0.535 61.808 61.300 -0.045 0.000 1.394 26 I CB -0.333 37.547 38.000 -0.200 0.000 1.171 26 I HN -0.172 nan 8.210 nan 0.000 0.442 27 T N 2.900 117.393 114.554 -0.102 0.000 2.624 27 T HA -0.101 4.248 4.350 -0.001 0.000 0.268 27 T C -0.401 174.141 174.700 -0.263 0.000 1.041 27 T CA 2.439 64.460 62.100 -0.133 0.000 1.159 27 T CB -1.557 67.271 68.868 -0.067 0.000 0.863 27 T HN 0.342 nan 8.240 nan 0.000 0.434 28 P HA -0.028 nan 4.420 nan 0.000 0.218 28 P C 1.367 178.487 177.300 -0.301 0.000 1.149 28 P CA 0.845 63.654 63.100 -0.484 0.000 0.817 28 P CB -0.093 31.439 31.700 -0.280 0.000 0.785 29 N N -0.372 118.218 118.700 -0.183 0.000 2.092 29 N HA -0.054 4.685 4.740 -0.001 0.000 0.189 29 N C 1.830 177.185 175.510 -0.258 0.000 1.040 29 N CA 1.150 54.074 53.050 -0.209 0.000 0.845 29 N CB -0.880 37.503 38.487 -0.174 0.000 1.017 29 N HN 0.160 nan 8.380 nan 0.000 0.426 30 L N 1.369 122.452 121.223 -0.234 0.000 2.043 30 L HA -0.172 4.168 4.340 -0.001 0.000 0.212 30 L C 2.669 179.436 176.870 -0.172 0.000 1.075 30 L CA 1.223 55.977 54.840 -0.142 0.000 0.752 30 L CB -0.723 41.266 42.059 -0.117 0.000 0.891 30 L HN 0.136 nan 8.230 nan 0.000 0.432 31 A N -0.195 122.453 122.820 -0.286 0.000 1.892 31 A HA -0.214 4.105 4.320 -0.001 0.000 0.218 31 A C 2.224 179.423 177.584 -0.642 0.000 1.188 31 A CA 1.745 53.504 52.037 -0.463 0.000 0.631 31 A CB -0.382 18.409 19.000 -0.348 0.000 0.822 31 A HN 0.369 nan 8.150 nan 0.000 0.447 32 E N -1.273 118.732 120.200 -0.325 0.000 2.208 32 E HA -0.078 4.272 4.350 -0.001 0.000 0.193 32 E C 1.631 178.165 176.600 -0.110 0.000 0.988 32 E CA 0.628 56.932 56.400 -0.159 0.000 0.828 32 E CB -0.371 29.300 29.700 -0.047 0.000 0.763 32 E HN 0.704 nan 8.360 nan 0.000 0.478 33 F N 1.673 121.461 119.950 -0.271 0.000 2.186 33 F HA -0.046 4.480 4.527 -0.001 0.000 0.299 33 F C 2.108 177.806 175.800 -0.170 0.000 1.090 33 F CA 1.151 59.017 58.000 -0.223 0.000 1.307 33 F CB -0.389 38.451 39.000 -0.267 0.000 1.019 33 F HN -0.035 nan 8.300 nan 0.000 0.489 34 A N 0.632 123.244 122.820 -0.346 0.000 1.865 34 A HA -0.175 4.144 4.320 -0.001 0.000 0.217 34 A C 2.102 179.571 177.584 -0.191 0.000 1.191 34 A CA 2.025 53.830 52.037 -0.387 0.000 0.623 34 A CB -1.509 17.201 19.000 -0.482 0.000 0.826 34 A HN 0.387 nan 8.150 nan 0.000 0.444 35 F N 1.439 121.321 119.950 -0.113 0.000 2.075 35 F HA -0.143 4.383 4.527 -0.001 0.000 0.297 35 F C 2.983 178.750 175.800 -0.055 0.000 1.113 35 F CA 1.190 59.148 58.000 -0.070 0.000 1.218 35 F CB -1.347 37.602 39.000 -0.084 0.000 0.984 35 F HN 0.336 nan 8.300 nan 0.000 0.472 36 S N 0.202 115.945 115.700 0.071 0.000 2.440 36 S HA -0.189 4.280 4.470 -0.001 0.000 0.240 36 S C 1.884 176.395 174.600 -0.148 0.000 1.014 36 S CA 1.267 59.447 58.200 -0.033 0.000 0.980 36 S CB -0.859 62.309 63.200 -0.054 0.000 0.775 36 S HN 0.326 nan 8.310 nan 0.000 0.499 37 L N -0.107 120.957 121.223 -0.265 0.000 2.307 37 L HA 0.312 4.651 4.340 -0.001 0.000 0.211 37 L C 2.038 178.732 176.870 -0.292 0.000 1.099 37 L CA 0.929 55.522 54.840 -0.412 0.000 0.816 37 L CB -0.905 40.719 42.059 -0.725 0.000 0.952 37 L HN 0.338 nan 8.230 nan 0.000 0.455 38 Y N 0.468 120.697 120.300 -0.118 0.000 2.163 38 Y HA -0.133 4.416 4.550 -0.001 0.000 0.288 38 Y C 2.390 178.232 175.900 -0.097 0.000 1.136 38 Y CA 1.567 59.657 58.100 -0.017 0.000 1.147 38 Y CB -0.030 38.518 38.460 0.146 0.000 0.987 38 Y HN 0.069 nan 8.280 nan 0.000 0.509 39 R N -0.112 120.406 120.500 0.031 0.000 2.328 39 R HA -0.135 4.205 4.340 -0.001 0.000 0.207 39 R C 1.792 178.014 176.300 -0.129 0.000 1.056 39 R CA 0.993 57.068 56.100 -0.042 0.000 1.016 39 R CB -0.092 30.232 30.300 0.039 0.000 0.872 39 R HN 0.381 nan 8.270 nan 0.000 0.471 40 Q N 0.550 120.220 119.800 -0.218 0.000 2.259 40 Q HA 0.079 4.418 4.340 -0.001 0.000 0.201 40 Q C 1.841 177.666 176.000 -0.293 0.000 0.938 40 Q CA 0.904 56.555 55.803 -0.252 0.000 0.872 40 Q CB 0.234 28.799 28.738 -0.288 0.000 0.971 40 Q HN 0.249 nan 8.270 nan 0.000 0.494 41 L N -0.382 120.586 121.223 -0.424 0.000 2.109 41 L HA 0.057 4.397 4.340 -0.001 0.000 0.207 41 L C 2.201 178.869 176.870 -0.336 0.000 1.086 41 L CA 1.021 55.577 54.840 -0.474 0.000 0.760 41 L CB -0.604 40.986 42.059 -0.780 0.000 0.910 41 L HN 0.194 nan 8.230 nan 0.000 0.437 42 A N -1.014 121.550 122.820 -0.425 0.000 2.119 42 A HA -0.207 4.112 4.320 -0.001 0.000 0.217 42 A C 2.222 179.734 177.584 -0.120 0.000 1.153 42 A CA 1.003 52.844 52.037 -0.326 0.000 0.692 42 A CB -0.759 17.921 19.000 -0.534 0.000 0.799 42 A HN 0.484 nan 8.150 nan 0.000 0.458 43 H N 1.173 120.130 119.070 -0.189 0.000 2.363 43 H HA -0.056 4.499 4.556 -0.001 0.000 0.301 43 H C 1.052 176.324 175.328 -0.093 0.000 1.074 43 H CA 1.575 57.552 56.048 -0.119 0.000 1.354 43 H CB -0.119 29.574 29.762 -0.115 0.000 1.397 43 H HN 0.674 nan 8.280 nan 0.000 0.516 44 Q N 1.335 121.265 119.800 0.218 0.000 3.181 44 Q HA 0.266 4.605 4.340 -0.001 0.000 0.293 44 Q C -0.763 175.264 176.000 0.045 0.000 1.406 44 Q CA 0.047 55.939 55.803 0.147 0.000 1.026 44 Q CB -0.150 28.622 28.738 0.057 0.000 1.630 44 Q HN 0.388 nan 8.270 nan 0.000 0.553 45 S N 0.784 116.493 115.700 0.015 0.000 3.882 45 S HA -0.087 4.382 4.470 -0.001 0.000 0.343 45 S C -0.363 174.237 174.600 0.000 0.000 0.591 45 S CA -0.384 57.823 58.200 0.013 0.000 1.131 45 S CB -1.768 61.454 63.200 0.037 0.000 0.591 45 S HN 0.770 nan 8.310 nan 0.000 0.935 46 N N 1.815 120.505 118.700 -0.016 0.000 2.627 46 N HA 0.003 4.742 4.740 -0.001 0.000 0.196 46 N C 0.865 176.388 175.510 0.020 0.000 1.268 46 N CA 0.581 53.624 53.050 -0.012 0.000 0.904 46 N CB -0.174 38.294 38.487 -0.032 0.000 1.016 46 N HN 1.226 nan 8.380 nan 0.000 0.448 47 S N -2.470 113.249 115.700 0.031 0.000 3.101 47 S HA 0.186 4.655 4.470 -0.001 0.000 0.252 47 S C 0.004 174.639 174.600 0.059 0.000 0.920 47 S CA -0.632 57.598 58.200 0.049 0.000 1.158 47 S CB 0.143 63.367 63.200 0.041 0.000 1.125 47 S HN 0.059 nan 8.310 nan 0.000 0.608 48 T N 2.283 116.876 114.554 0.065 0.000 2.930 48 T HA 0.536 4.885 4.350 -0.001 0.000 0.290 48 T C -0.664 174.099 174.700 0.106 0.000 1.052 48 T CA -0.820 61.327 62.100 0.078 0.000 1.017 48 T CB 1.011 69.927 68.868 0.080 0.000 1.137 48 T HN 0.145 nan 8.240 nan 0.000 0.511 49 N N 0.554 119.325 118.700 0.118 0.000 2.503 49 N HA 0.483 5.222 4.740 -0.001 0.000 0.267 49 N C -1.016 174.647 175.510 0.256 0.000 1.214 49 N CA -0.286 52.863 53.050 0.165 0.000 0.959 49 N CB 0.418 38.993 38.487 0.146 0.000 1.142 49 N HN 0.373 nan 8.380 nan 0.000 0.455 50 I N 1.632 122.404 120.570 0.337 0.000 2.478 50 I HA 0.381 4.550 4.170 -0.001 0.000 0.287 50 I C -1.184 175.304 176.117 0.618 0.000 1.042 50 I CA -0.459 61.112 61.300 0.452 0.000 1.067 50 I CB 1.147 39.286 38.000 0.231 0.000 1.233 50 I HN 0.316 nan 8.210 nan 0.000 0.431 51 F N 9.187 129.497 119.950 0.600 0.000 2.605 51 F HA 0.736 5.263 4.527 -0.001 0.000 0.320 51 F C -1.656 174.599 175.800 0.758 0.000 1.159 51 F CA -0.873 57.444 58.000 0.529 0.000 0.999 51 F CB 1.222 40.472 39.000 0.417 0.000 1.258 51 F HN 0.312 nan 8.300 nan 0.000 0.464 52 F N 1.914 121.542 119.950 -0.536 0.000 2.877 52 F HA 0.675 5.201 4.527 -0.001 0.000 0.319 52 F C -1.465 174.175 175.800 -0.266 0.000 1.174 52 F CA -1.362 56.516 58.000 -0.202 0.000 0.903 52 F CB 1.088 40.146 39.000 0.097 0.000 1.357 52 F HN 0.297 nan 8.300 nan 0.000 0.472 53 S N 1.452 117.145 115.700 -0.012 0.000 2.516 53 S HA 0.483 4.952 4.470 -0.001 0.000 0.268 53 S C -2.206 172.255 174.600 -0.232 0.000 1.251 53 S CA -1.460 56.508 58.200 -0.386 0.000 1.153 53 S CB 0.464 63.390 63.200 -0.457 0.000 1.009 53 S HN 0.460 nan 8.310 nan 0.000 0.479 54 P HA -0.169 nan 4.420 nan 0.000 0.218 54 P C 1.284 178.629 177.300 0.076 0.000 1.150 54 P CA 1.034 64.130 63.100 -0.006 0.000 0.841 54 P CB 0.158 31.776 31.700 -0.137 0.000 0.784 55 V N -1.149 118.712 119.914 -0.088 0.000 2.379 55 V HA -0.150 3.970 4.120 -0.001 0.000 0.243 55 V C 2.547 178.618 176.094 -0.037 0.000 1.035 55 V CA 2.045 64.325 62.300 -0.034 0.000 1.035 55 V CB -1.483 30.280 31.823 -0.101 0.000 0.673 55 V HN 0.198 nan 8.190 nan 0.000 0.457 56 S N 0.358 115.993 115.700 -0.109 0.000 2.359 56 S HA -0.239 4.230 4.470 -0.001 0.000 0.222 56 S C 1.952 176.522 174.600 -0.050 0.000 1.038 56 S CA 2.316 60.474 58.200 -0.069 0.000 1.051 56 S CB -0.422 62.773 63.200 -0.008 0.000 0.944 56 S HN 0.475 nan 8.310 nan 0.000 0.433 57 I N 1.779 122.307 120.570 -0.069 0.000 2.113 57 I HA -0.155 4.014 4.170 -0.001 0.000 0.238 57 I C 2.915 179.044 176.117 0.020 0.000 1.070 57 I CA 1.248 62.537 61.300 -0.017 0.000 1.332 57 I CB -0.696 37.277 38.000 -0.045 0.000 1.044 57 I HN 0.420 nan 8.210 nan 0.000 0.402 58 A N 0.018 122.833 122.820 -0.009 0.000 1.948 58 A HA -0.266 4.053 4.320 -0.001 0.000 0.220 58 A C 2.394 179.802 177.584 -0.293 0.000 1.177 58 A CA 2.706 54.615 52.037 -0.212 0.000 0.636 58 A CB -1.226 17.666 19.000 -0.180 0.000 0.815 58 A HN 0.435 nan 8.150 nan 0.000 0.449 59 T N -0.184 114.226 114.554 -0.239 0.000 2.737 59 T HA 0.017 4.367 4.350 -0.001 0.000 0.265 59 T C 2.255 176.673 174.700 -0.471 0.000 1.038 59 T CA 1.596 63.420 62.100 -0.459 0.000 1.144 59 T CB -0.476 68.297 68.868 -0.158 0.000 0.866 59 T HN 0.642 nan 8.240 nan 0.000 0.434 60 A N 0.745 123.424 122.820 -0.235 0.000 1.917 60 A HA -0.100 4.219 4.320 -0.001 0.000 0.219 60 A C 1.936 179.317 177.584 -0.338 0.000 1.182 60 A CA 1.687 53.592 52.037 -0.221 0.000 0.633 60 A CB -0.966 18.013 19.000 -0.036 0.000 0.819 60 A HN 0.503 nan 8.150 nan 0.000 0.448 61 F N -0.501 119.249 119.950 -0.335 0.000 2.416 61 F HA 0.164 4.691 4.527 -0.001 0.000 0.296 61 F C 2.647 178.203 175.800 -0.406 0.000 1.099 61 F CA 0.437 58.250 58.000 -0.312 0.000 1.427 61 F CB -0.354 38.498 39.000 -0.246 0.000 1.079 61 F HN 0.253 nan 8.300 nan 0.000 0.536 62 A N 0.103 122.630 122.820 -0.488 0.000 1.898 62 A HA -0.176 4.144 4.320 -0.001 0.000 0.216 62 A C 2.291 179.455 177.584 -0.700 0.000 1.181 62 A CA 1.562 53.174 52.037 -0.708 0.000 0.620 62 A CB -0.667 17.471 19.000 -1.437 0.000 0.819 62 A HN 0.317 nan 8.150 nan 0.000 0.442 63 M N -0.378 118.633 119.600 -0.982 0.000 2.132 63 M HA -0.086 4.393 4.480 -0.001 0.000 0.263 63 M C 1.984 178.060 176.300 -0.373 0.000 1.065 63 M CA 1.960 56.642 55.300 -1.031 0.000 1.122 63 M CB -0.811 31.161 32.600 -1.047 0.000 1.365 63 M HN 0.351 nan 8.290 nan 0.000 0.411 64 L N 1.233 122.253 121.223 -0.338 0.000 2.141 64 L HA -0.115 4.225 4.340 -0.001 0.000 0.209 64 L C 2.598 179.422 176.870 -0.076 0.000 1.094 64 L CA 2.203 56.930 54.840 -0.187 0.000 0.763 64 L CB -0.759 41.024 42.059 -0.460 0.000 0.908 64 L HN 0.580 nan 8.230 nan 0.000 0.437 65 S N -0.832 114.806 115.700 -0.104 0.000 2.419 65 S HA -0.208 4.261 4.470 -0.001 0.000 0.235 65 S C 2.003 176.691 174.600 0.146 0.000 1.019 65 S CA 1.362 59.555 58.200 -0.012 0.000 0.982 65 S CB -1.016 62.115 63.200 -0.115 0.000 0.789 65 S HN 0.550 nan 8.310 nan 0.000 0.490 66 L N 0.891 122.213 121.223 0.165 0.000 2.189 66 L HA -0.027 4.312 4.340 -0.001 0.000 0.214 66 L C 2.469 179.428 176.870 0.147 0.000 1.097 66 L CA 1.178 56.130 54.840 0.186 0.000 0.764 66 L CB -0.827 41.359 42.059 0.211 0.000 0.900 66 L HN 0.597 nan 8.230 nan 0.000 0.436 67 G N -1.134 107.689 108.800 0.040 0.000 3.434 67 G HA2 0.107 4.066 3.960 -0.001 0.000 0.258 67 G HA3 0.107 4.066 3.960 -0.001 0.000 0.258 67 G C 0.512 175.258 174.900 -0.257 0.000 1.128 67 G CA 0.472 45.340 45.100 -0.387 0.000 0.792 67 G HN 0.335 nan 8.290 nan 0.000 0.539 68 T N -2.494 112.017 114.554 -0.071 0.000 2.910 68 T HA 0.768 5.117 4.350 -0.001 0.000 0.287 68 T C -0.400 174.306 174.700 0.010 0.000 1.050 68 T CA -0.693 61.388 62.100 -0.031 0.000 1.011 68 T CB 3.010 71.890 68.868 0.021 0.000 1.195 68 T HN 0.045 nan 8.240 nan 0.000 0.540 69 K N -0.676 119.727 120.400 0.006 0.000 2.175 69 K HA 0.713 5.032 4.320 -0.001 0.000 0.257 69 K C 0.714 177.317 176.600 0.005 0.000 1.026 69 K CA -0.668 55.595 56.287 -0.041 0.000 0.866 69 K CB 1.024 33.482 32.500 -0.071 0.000 1.474 69 K HN 0.971 nan 8.250 nan 0.000 0.442 70 A N 1.323 124.122 122.820 -0.035 0.000 5.458 70 A HA -0.347 3.973 4.320 -0.001 0.000 0.357 70 A C 1.099 178.715 177.584 0.052 0.000 1.668 70 A CA 2.136 54.171 52.037 -0.003 0.000 0.806 70 A CB -1.818 17.178 19.000 -0.005 0.000 1.459 70 A HN 0.934 nan 8.150 nan 0.000 0.429 71 D N -1.261 119.165 120.400 0.044 0.000 2.097 71 D HA -0.080 4.559 4.640 -0.001 0.000 0.195 71 D C 2.053 178.394 176.300 0.068 0.000 0.989 71 D CA 2.095 56.128 54.000 0.054 0.000 0.827 71 D CB -0.898 39.922 40.800 0.033 0.000 0.966 71 D HN 0.695 nan 8.370 nan 0.000 0.456 72 T N 0.579 115.166 114.554 0.055 0.000 2.649 72 T HA -0.255 4.094 4.350 -0.001 0.000 0.268 72 T C 1.757 176.500 174.700 0.072 0.000 1.036 72 T CA 1.681 63.809 62.100 0.047 0.000 1.157 72 T CB -0.546 68.336 68.868 0.024 0.000 0.861 72 T HN 0.337 nan 8.240 nan 0.000 0.445 73 H N 1.727 120.795 119.070 -0.005 0.000 2.276 73 H HA -0.080 4.476 4.556 -0.001 0.000 0.301 73 H C 1.632 176.977 175.328 0.028 0.000 1.073 73 H CA 1.769 57.822 56.048 0.008 0.000 1.311 73 H CB -0.398 29.368 29.762 0.005 0.000 1.379 73 H HN 0.265 nan 8.280 nan 0.000 0.494 74 D N 0.494 121.047 120.400 0.254 0.000 2.309 74 D HA -0.135 4.504 4.640 -0.001 0.000 0.212 74 D C 1.971 178.296 176.300 0.042 0.000 0.968 74 D CA 0.666 54.755 54.000 0.148 0.000 0.882 74 D CB -0.210 40.687 40.800 0.161 0.000 0.918 74 D HN 0.644 nan 8.370 nan 0.000 0.503 75 E N 0.144 120.363 120.200 0.031 0.000 2.216 75 E HA -0.041 4.308 4.350 -0.001 0.000 0.192 75 E C 2.089 178.686 176.600 -0.005 0.000 0.988 75 E CA 0.168 56.580 56.400 0.019 0.000 0.834 75 E CB 0.171 29.890 29.700 0.032 0.000 0.772 75 E HN 0.212 nan 8.360 nan 0.000 0.479 76 I N 0.619 121.171 120.570 -0.031 0.000 2.235 76 I HA -0.225 3.944 4.170 -0.001 0.000 0.241 76 I C 2.257 178.329 176.117 -0.076 0.000 1.085 76 I CA 0.637 61.912 61.300 -0.040 0.000 1.378 76 I CB -0.104 37.875 38.000 -0.034 0.000 1.076 76 I HN 0.173 nan 8.210 nan 0.000 0.415 77 L N 0.367 121.534 121.223 -0.092 0.000 2.042 77 L HA -0.234 4.105 4.340 -0.001 0.000 0.210 77 L C 2.448 179.349 176.870 0.052 0.000 1.076 77 L CA 1.570 56.427 54.840 0.028 0.000 0.749 77 L CB -0.629 41.446 42.059 0.026 0.000 0.893 77 L HN 0.292 nan 8.230 nan 0.000 0.432 78 E N -0.021 120.190 120.200 0.018 0.000 2.110 78 E HA -0.169 4.180 4.350 -0.001 0.000 0.193 78 E C 2.146 178.715 176.600 -0.053 0.000 0.988 78 E CA 0.966 57.371 56.400 0.009 0.000 0.804 78 E CB -0.220 29.491 29.700 0.018 0.000 0.745 78 E HN 0.543 nan 8.360 nan 0.000 0.458 79 G N 0.526 109.284 108.800 -0.070 0.000 2.509 79 G HA2 -0.165 3.795 3.960 -0.001 0.000 0.218 79 G HA3 -0.165 3.795 3.960 -0.001 0.000 0.218 79 G C 1.180 175.983 174.900 -0.161 0.000 1.124 79 G CA 0.182 45.233 45.100 -0.082 0.000 0.776 79 G HN 0.127 nan 8.290 nan 0.000 0.547 80 L N -0.021 121.009 121.223 -0.321 0.000 2.688 80 L HA 0.247 4.586 4.340 -0.001 0.000 0.234 80 L C 0.873 177.313 176.870 -0.716 0.000 1.192 80 L CA -0.106 54.333 54.840 -0.667 0.000 0.984 80 L CB -0.650 40.964 42.059 -0.743 0.000 1.232 80 L HN 0.305 nan 8.230 nan 0.000 0.465 81 N N -1.857 116.626 118.700 -0.362 0.000 2.936 81 N HA -0.210 4.529 4.740 -0.001 0.000 0.236 81 N C -0.119 175.263 175.510 -0.213 0.000 0.930 81 N CA 0.364 53.255 53.050 -0.264 0.000 0.966 81 N CB -0.836 37.506 38.487 -0.241 0.000 1.090 81 N HN 0.155 nan 8.380 nan 0.000 0.592 82 F N 1.365 121.271 119.950 -0.073 0.000 2.406 82 F HA 0.265 4.791 4.527 -0.001 0.000 0.327 82 F C 1.284 177.059 175.800 -0.040 0.000 1.153 82 F CA -0.647 57.313 58.000 -0.066 0.000 1.218 82 F CB 0.417 39.373 39.000 -0.073 0.000 1.215 82 F HN -0.066 nan 8.300 nan 0.000 0.570 83 N N 2.009 120.824 118.700 0.192 0.000 2.696 83 N HA 0.207 4.947 4.740 -0.001 0.000 0.308 83 N C 0.830 176.381 175.510 0.068 0.000 1.915 83 N CA -0.053 53.054 53.050 0.095 0.000 0.906 83 N CB -0.016 38.508 38.487 0.063 0.000 1.284 83 N HN 0.416 nan 8.380 nan 0.000 0.488 84 L N -0.272 120.996 121.223 0.075 0.000 2.403 84 L HA -0.444 3.895 4.340 -0.001 0.000 0.237 84 L C 2.466 179.350 176.870 0.023 0.000 1.138 84 L CA 2.793 57.659 54.840 0.043 0.000 0.841 84 L CB -2.557 39.542 42.059 0.067 0.000 0.979 84 L HN 0.667 nan 8.230 nan 0.000 0.435 85 T N -1.749 112.821 114.554 0.027 0.000 2.918 85 T HA -0.201 4.148 4.350 -0.001 0.000 0.271 85 T C 1.226 175.931 174.700 0.008 0.000 1.104 85 T CA 1.620 63.730 62.100 0.017 0.000 1.114 85 T CB -0.495 68.383 68.868 0.018 0.000 0.855 85 T HN 0.760 nan 8.240 nan 0.000 0.518 86 E N 0.024 120.229 120.200 0.008 0.000 2.548 86 E HA 0.478 4.827 4.350 -0.001 0.000 0.206 86 E C 0.158 176.749 176.600 -0.015 0.000 1.005 86 E CA -0.696 55.705 56.400 0.001 0.000 0.951 86 E CB 0.169 29.875 29.700 0.009 0.000 1.035 86 E HN 0.669 nan 8.360 nan 0.000 0.470 87 I N 0.409 120.962 120.570 -0.028 0.000 2.750 87 I HA 0.244 4.414 4.170 -0.001 0.000 0.283 87 I C -3.004 173.069 176.117 -0.074 0.000 1.464 87 I CA -2.163 59.096 61.300 -0.069 0.000 1.093 87 I CB 1.738 39.667 38.000 -0.118 0.000 1.417 87 I HN -0.130 nan 8.210 nan 0.000 0.424 88 P HA 0.061 nan 4.420 nan 0.000 0.268 88 P C 0.322 177.601 177.300 -0.034 0.000 1.208 88 P CA 0.091 63.172 63.100 -0.031 0.000 0.777 88 P CB 0.642 32.328 31.700 -0.022 0.000 0.875 89 E N 2.677 122.899 120.200 0.038 0.000 2.012 89 E HA -0.274 4.075 4.350 -0.001 0.000 0.197 89 E C 1.728 178.421 176.600 0.156 0.000 1.007 89 E CA 1.711 58.185 56.400 0.124 0.000 0.816 89 E CB -0.703 29.122 29.700 0.209 0.000 0.762 89 E HN 0.392 nan 8.360 nan 0.000 0.451 90 A N 1.201 124.090 122.820 0.115 0.000 1.940 90 A HA -0.344 3.976 4.320 -0.001 0.000 0.221 90 A C 2.247 179.883 177.584 0.087 0.000 1.190 90 A CA 2.359 54.457 52.037 0.101 0.000 0.647 90 A CB -0.973 18.048 19.000 0.035 0.000 0.821 90 A HN 0.599 nan 8.150 nan 0.000 0.457 91 Q N -0.519 119.289 119.800 0.012 0.000 2.079 91 Q HA -0.123 4.216 4.340 -0.001 0.000 0.200 91 Q C 2.013 177.969 176.000 -0.073 0.000 0.974 91 Q CA 1.469 57.249 55.803 -0.038 0.000 0.840 91 Q CB -0.259 28.429 28.738 -0.084 0.000 0.898 91 Q HN 0.734 nan 8.270 nan 0.000 0.430 92 I N 0.597 121.080 120.570 -0.144 0.000 2.068 92 I HA -0.394 3.775 4.170 -0.001 0.000 0.238 92 I C 2.289 178.429 176.117 0.039 0.000 1.046 92 I CA 1.693 62.834 61.300 -0.265 0.000 1.306 92 I CB -0.868 36.916 38.000 -0.360 0.000 1.023 92 I HN 0.415 nan 8.210 nan 0.000 0.399 93 H N 0.029 119.224 119.070 0.209 0.000 2.496 93 H HA -0.218 4.337 4.556 -0.001 0.000 0.296 93 H C 2.010 177.437 175.328 0.166 0.000 1.107 93 H CA 1.819 58.048 56.048 0.302 0.000 1.263 93 H CB -0.140 29.749 29.762 0.211 0.000 1.369 93 H HN 0.443 nan 8.280 nan 0.000 0.541 94 E N 0.218 120.510 120.200 0.154 0.000 2.002 94 E HA -0.060 4.290 4.350 -0.001 0.000 0.196 94 E C 2.645 179.260 176.600 0.025 0.000 0.974 94 E CA 1.179 57.612 56.400 0.056 0.000 0.853 94 E CB -0.891 28.813 29.700 0.006 0.000 0.808 94 E HN 0.275 nan 8.360 nan 0.000 0.492 95 G N -0.178 108.586 108.800 -0.059 0.000 2.728 95 G HA2 -0.339 3.620 3.960 -0.001 0.000 0.224 95 G HA3 -0.339 3.620 3.960 -0.001 0.000 0.224 95 G C 1.457 176.306 174.900 -0.084 0.000 1.123 95 G CA 1.486 46.514 45.100 -0.120 0.000 0.755 95 G HN 0.255 nan 8.290 nan 0.000 0.622 96 F N 0.657 120.592 119.950 -0.024 0.000 2.000 96 F HA -0.051 4.476 4.527 -0.001 0.000 0.295 96 F C 3.186 178.971 175.800 -0.025 0.000 1.159 96 F CA 1.941 59.948 58.000 0.011 0.000 1.171 96 F CB -1.105 37.943 39.000 0.080 0.000 0.971 96 F HN 0.167 nan 8.300 nan 0.000 0.479 97 Q N -0.205 119.678 119.800 0.138 0.000 2.133 97 Q HA -0.263 4.076 4.340 -0.001 0.000 0.208 97 Q C 2.133 178.116 176.000 -0.028 0.000 0.991 97 Q CA 1.804 57.556 55.803 -0.085 0.000 0.867 97 Q CB -0.302 28.324 28.738 -0.186 0.000 0.911 97 Q HN 0.274 nan 8.270 nan 0.000 0.417 98 E N 0.498 120.697 120.200 -0.002 0.000 2.063 98 E HA -0.252 4.097 4.350 -0.001 0.000 0.221 98 E C 1.774 178.377 176.600 0.006 0.000 1.052 98 E CA 1.484 57.881 56.400 -0.005 0.000 0.891 98 E CB -0.847 28.845 29.700 -0.014 0.000 0.792 98 E HN 0.280 nan 8.360 nan 0.000 0.482 99 L N 1.368 122.598 121.223 0.012 0.000 1.967 99 L HA -0.253 4.086 4.340 -0.001 0.000 0.240 99 L C 2.406 179.296 176.870 0.035 0.000 1.091 99 L CA 2.789 57.642 54.840 0.022 0.000 0.836 99 L CB -1.616 40.454 42.059 0.019 0.000 0.912 99 L HN 0.413 nan 8.230 nan 0.000 0.433 100 L N -2.112 119.138 121.223 0.044 0.000 2.466 100 L HA -0.352 3.987 4.340 -0.001 0.000 0.219 100 L C 2.586 179.511 176.870 0.092 0.000 1.105 100 L CA 2.071 56.946 54.840 0.058 0.000 0.791 100 L CB -1.266 40.815 42.059 0.036 0.000 0.890 100 L HN 0.575 nan 8.230 nan 0.000 0.443 101 R N 0.425 120.964 120.500 0.064 0.000 2.073 101 R HA -0.121 4.218 4.340 -0.001 0.000 0.234 101 R C 2.350 178.690 176.300 0.068 0.000 1.134 101 R CA 2.117 58.261 56.100 0.073 0.000 0.952 101 R CB -0.364 29.957 30.300 0.036 0.000 0.850 101 R HN 0.433 nan 8.270 nan 0.000 0.433 102 T N 1.276 115.863 114.554 0.055 0.000 2.699 102 T HA -0.161 4.188 4.350 -0.001 0.000 0.268 102 T C 1.685 176.424 174.700 0.066 0.000 1.036 102 T CA 1.491 63.623 62.100 0.054 0.000 1.147 102 T CB -0.110 68.784 68.868 0.045 0.000 0.862 102 T HN 0.161 nan 8.240 nan 0.000 0.446 103 L N 1.731 122.998 121.223 0.072 0.000 2.007 103 L HA -0.030 4.309 4.340 -0.001 0.000 0.205 103 L C 2.645 179.573 176.870 0.098 0.000 1.073 103 L CA 1.308 56.199 54.840 0.085 0.000 0.744 103 L CB -0.742 41.364 42.059 0.079 0.000 0.898 103 L HN 0.363 nan 8.230 nan 0.000 0.435 104 N N 1.244 120.006 118.700 0.104 0.000 2.550 104 N HA -0.120 4.619 4.740 -0.001 0.000 0.186 104 N C 0.841 176.382 175.510 0.052 0.000 1.110 104 N CA 0.850 53.946 53.050 0.076 0.000 0.912 104 N CB -0.578 37.937 38.487 0.047 0.000 0.968 104 N HN 0.390 nan 8.380 nan 0.000 0.448 105 Q N 1.400 121.236 119.800 0.060 0.000 2.698 105 Q HA -0.119 4.220 4.340 -0.001 0.000 0.396 105 Q C -1.353 174.669 176.000 0.036 0.000 1.469 105 Q CA 1.048 56.880 55.803 0.048 0.000 0.982 105 Q CB -1.531 27.239 28.738 0.054 0.000 1.279 105 Q HN 0.421 nan 8.270 nan 0.000 0.540 106 P HA -0.145 nan 4.420 nan 0.000 0.210 106 P C 1.187 178.504 177.300 0.027 0.000 1.191 106 P CA 1.920 65.034 63.100 0.023 0.000 0.917 106 P CB -0.481 31.232 31.700 0.021 0.000 0.778 107 D N -0.698 119.721 120.400 0.031 0.000 2.091 107 D HA -0.045 4.594 4.640 -0.001 0.000 0.199 107 D C 1.143 177.467 176.300 0.041 0.000 0.980 107 D CA 1.224 55.244 54.000 0.033 0.000 0.831 107 D CB -1.143 39.678 40.800 0.034 0.000 0.987 107 D HN 0.197 nan 8.370 nan 0.000 0.460 108 S N 0.117 115.846 115.700 0.050 0.000 3.231 108 S HA -0.218 4.252 4.470 -0.001 0.000 0.334 108 S C 0.137 174.776 174.600 0.065 0.000 0.910 108 S CA 0.787 59.024 58.200 0.063 0.000 1.342 108 S CB -1.524 61.718 63.200 0.069 0.000 0.950 108 S HN 0.765 nan 8.310 nan 0.000 0.526 109 Q N 2.620 122.459 119.800 0.065 0.000 2.271 109 Q HA 0.479 4.819 4.340 -0.001 0.000 0.273 109 Q C 0.690 176.734 176.000 0.073 0.000 1.051 109 Q CA 0.842 56.681 55.803 0.061 0.000 0.901 109 Q CB 0.240 29.018 28.738 0.067 0.000 1.174 109 Q HN 1.040 nan 8.270 nan 0.000 0.385 110 L N 1.609 122.864 121.223 0.053 0.000 1.488 110 L HA -0.077 4.263 4.340 -0.001 0.000 0.490 110 L C -1.167 175.751 176.870 0.080 0.000 0.813 110 L CA -0.469 54.404 54.840 0.056 0.000 1.733 110 L CB -1.033 41.105 42.059 0.131 0.000 1.376 110 L HN 0.651 nan 8.230 nan 0.000 0.355 111 Q N 1.772 121.591 119.800 0.031 0.000 2.838 111 Q HA 0.013 4.353 4.340 -0.001 0.000 0.154 111 Q C -0.635 175.474 176.000 0.181 0.000 1.440 111 Q CA 2.132 57.963 55.803 0.047 0.000 0.571 111 Q CB -0.376 28.328 28.738 -0.057 0.000 0.748 111 Q HN 0.564 nan 8.270 nan 0.000 0.352 112 L N 2.731 124.110 121.223 0.260 0.000 2.596 112 L HA 0.512 4.852 4.340 -0.001 0.000 0.265 112 L C -1.118 175.948 176.870 0.326 0.000 0.962 112 L CA -0.198 54.880 54.840 0.397 0.000 0.891 112 L CB 1.915 44.227 42.059 0.421 0.000 1.248 112 L HN 0.395 nan 8.230 nan 0.000 0.410 113 T N 2.122 116.922 114.554 0.410 0.000 2.856 113 T HA 0.679 5.029 4.350 -0.001 0.000 0.283 113 T C -0.705 174.305 174.700 0.516 0.000 1.008 113 T CA -0.454 61.901 62.100 0.425 0.000 0.997 113 T CB 1.799 70.924 68.868 0.428 0.000 0.992 113 T HN 0.600 nan 8.240 nan 0.000 0.454 114 T N 0.909 115.659 114.554 0.327 0.000 3.012 114 T HA 0.710 5.059 4.350 -0.001 0.000 0.330 114 T C -0.899 173.592 174.700 -0.349 0.000 1.321 114 T CA -0.244 61.841 62.100 -0.025 0.000 1.067 114 T CB 1.280 70.143 68.868 -0.009 0.000 1.235 114 T HN 0.998 nan 8.240 nan 0.000 0.479 115 G N 2.493 110.587 108.800 -1.176 0.000 2.608 115 G HA2 0.588 4.547 3.960 -0.001 0.000 0.291 115 G HA3 0.588 4.547 3.960 -0.001 0.000 0.291 115 G C -2.047 172.361 174.900 -0.819 0.000 1.425 115 G CA -0.672 43.949 45.100 -0.798 0.000 0.787 115 G HN 0.704 nan 8.290 nan 0.000 0.484 116 N N -0.567 117.830 118.700 -0.505 0.000 2.258 116 N HA 0.552 5.291 4.740 -0.001 0.000 0.299 116 N C -1.694 173.589 175.510 -0.380 0.000 1.047 116 N CA -0.299 52.536 53.050 -0.358 0.000 0.814 116 N CB 2.305 40.662 38.487 -0.217 0.000 1.413 116 N HN 0.315 nan 8.380 nan 0.000 0.478 117 F N 1.672 121.636 119.950 0.023 0.000 2.426 117 F HA 0.461 4.987 4.527 -0.001 0.000 0.348 117 F C 0.210 175.876 175.800 -0.224 0.000 1.124 117 F CA -0.807 57.127 58.000 -0.109 0.000 1.008 117 F CB 1.583 40.678 39.000 0.159 0.000 1.139 117 F HN 0.076 nan 8.300 nan 0.000 0.452 118 L N 4.814 125.892 121.223 -0.241 0.000 2.280 118 L HA 0.444 4.783 4.340 -0.001 0.000 0.287 118 L C -1.177 175.555 176.870 -0.229 0.000 1.023 118 L CA -0.541 54.250 54.840 -0.082 0.000 0.819 118 L CB 0.982 43.042 42.059 0.002 0.000 1.212 118 L HN 0.513 nan 8.230 nan 0.000 0.420 119 F N 4.837 124.993 119.950 0.343 0.000 2.375 119 F HA 0.493 5.019 4.527 -0.001 0.000 0.361 119 F C -0.399 175.743 175.800 0.570 0.000 1.117 119 F CA -0.586 57.638 58.000 0.374 0.000 1.037 119 F CB 1.276 40.495 39.000 0.365 0.000 1.192 119 F HN 0.170 nan 8.300 nan 0.000 0.452 120 L N 2.071 123.617 121.223 0.538 0.000 2.346 120 L HA 0.425 4.764 4.340 -0.001 0.000 0.276 120 L C 0.371 177.518 176.870 0.461 0.000 1.006 120 L CA -0.656 54.435 54.840 0.420 0.000 0.817 120 L CB 1.970 44.060 42.059 0.050 0.000 1.272 120 L HN 0.482 nan 8.230 nan 0.000 0.421 121 S N 2.479 118.505 115.700 0.543 0.000 2.629 121 S HA 0.007 4.476 4.470 -0.001 0.000 0.302 121 S C 0.324 175.068 174.600 0.240 0.000 1.244 121 S CA -0.464 58.052 58.200 0.526 0.000 1.098 121 S CB -0.290 63.155 63.200 0.408 0.000 0.858 121 S HN 0.633 nan 8.310 nan 0.000 0.502 122 E N 3.679 123.991 120.200 0.187 0.000 2.481 122 E HA 0.296 4.645 4.350 -0.001 0.000 0.263 122 E C 0.742 177.396 176.600 0.089 0.000 0.992 122 E CA 0.150 56.618 56.400 0.113 0.000 0.938 122 E CB 0.007 29.761 29.700 0.089 0.000 0.933 122 E HN 0.935 nan 8.360 nan 0.000 0.453 123 G N 2.704 111.540 108.800 0.060 0.000 2.327 123 G HA2 -0.103 3.856 3.960 -0.001 0.000 0.159 123 G HA3 -0.103 3.856 3.960 -0.001 0.000 0.159 123 G C -0.466 174.448 174.900 0.025 0.000 1.056 123 G CA -0.257 44.868 45.100 0.042 0.000 0.751 123 G HN 0.413 nan 8.290 nan 0.000 0.488 124 L N -0.002 121.230 121.223 0.015 0.000 2.541 124 L HA 0.396 4.735 4.340 -0.001 0.000 0.266 124 L C 0.464 177.327 176.870 -0.013 0.000 0.966 124 L CA -0.871 53.963 54.840 -0.010 0.000 0.871 124 L CB 2.044 44.084 42.059 -0.032 0.000 1.232 124 L HN 0.162 nan 8.230 nan 0.000 0.408 125 K N 4.256 124.646 120.400 -0.015 0.000 2.021 125 K HA 0.207 4.526 4.320 -0.001 0.000 0.238 125 K C -0.595 175.991 176.600 -0.023 0.000 1.149 125 K CA -0.452 55.827 56.287 -0.012 0.000 1.105 125 K CB -0.123 32.370 32.500 -0.012 0.000 1.246 125 K HN 0.395 nan 8.250 nan 0.000 0.307 126 L N 3.464 124.677 121.223 -0.017 0.000 2.453 126 L HA 0.033 4.372 4.340 -0.001 0.000 0.272 126 L C 0.334 177.207 176.870 0.005 0.000 1.182 126 L CA -0.153 54.676 54.840 -0.019 0.000 0.858 126 L CB 0.414 42.481 42.059 0.012 0.000 1.120 126 L HN 0.133 nan 8.230 nan 0.000 0.474 127 V N 3.166 123.077 119.914 -0.005 0.000 2.814 127 V HA -0.119 4.000 4.120 -0.001 0.000 0.307 127 V C 1.131 177.263 176.094 0.064 0.000 1.089 127 V CA 0.264 62.574 62.300 0.016 0.000 1.212 127 V CB 0.242 32.063 31.823 -0.003 0.000 0.912 127 V HN 0.836 nan 8.190 nan 0.000 0.497 128 D N 3.483 123.906 120.400 0.039 0.000 2.075 128 D HA -0.153 4.486 4.640 -0.001 0.000 0.196 128 D C 1.928 178.255 176.300 0.046 0.000 0.985 128 D CA 1.416 55.436 54.000 0.034 0.000 0.834 128 D CB 0.011 40.820 40.800 0.014 0.000 0.987 128 D HN 0.652 nan 8.370 nan 0.000 0.452 129 K N 0.253 120.679 120.400 0.043 0.000 2.127 129 K HA -0.260 4.060 4.320 -0.001 0.000 0.212 129 K C 2.150 178.797 176.600 0.078 0.000 1.050 129 K CA 1.264 57.578 56.287 0.044 0.000 0.929 129 K CB -0.366 32.158 32.500 0.039 0.000 0.715 129 K HN -0.006 nan 8.250 nan 0.000 0.457 130 F N 1.663 121.585 119.950 -0.047 0.000 2.000 130 F HA -0.241 4.286 4.527 -0.001 0.000 0.296 130 F C 1.880 177.652 175.800 -0.047 0.000 1.159 130 F CA 1.899 59.868 58.000 -0.052 0.000 1.183 130 F CB -0.788 38.170 39.000 -0.069 0.000 0.959 130 F HN -0.004 nan 8.300 nan 0.000 0.490 131 L N 0.103 121.203 121.223 -0.205 0.000 2.129 131 L HA -0.261 4.078 4.340 -0.001 0.000 0.212 131 L C 2.510 179.251 176.870 -0.215 0.000 1.087 131 L CA 1.894 56.550 54.840 -0.308 0.000 0.757 131 L CB -1.025 40.956 42.059 -0.131 0.000 0.896 131 L HN 0.407 nan 8.230 nan 0.000 0.434 132 E N 0.621 120.751 120.200 -0.116 0.000 2.012 132 E HA -0.254 4.096 4.350 -0.001 0.000 0.197 132 E C 1.664 178.207 176.600 -0.096 0.000 1.007 132 E CA 1.859 58.211 56.400 -0.079 0.000 0.816 132 E CB 0.048 29.724 29.700 -0.039 0.000 0.762 132 E HN 0.478 nan 8.360 nan 0.000 0.451 133 D N 0.417 120.760 120.400 -0.096 0.000 2.087 133 D HA -0.166 4.473 4.640 -0.001 0.000 0.192 133 D C 2.252 178.488 176.300 -0.106 0.000 0.993 133 D CA 1.448 55.401 54.000 -0.078 0.000 0.828 133 D CB -0.637 40.141 40.800 -0.036 0.000 0.968 133 D HN 0.137 nan 8.370 nan 0.000 0.448 134 V N 2.139 121.917 119.914 -0.227 0.000 2.252 134 V HA -0.310 3.810 4.120 -0.001 0.000 0.255 134 V C 2.262 178.269 176.094 -0.145 0.000 1.071 134 V CA 2.679 64.824 62.300 -0.259 0.000 1.050 134 V CB -0.842 30.617 31.823 -0.607 0.000 0.654 134 V HN 0.400 nan 8.190 nan 0.000 0.448 135 K N 0.267 120.575 120.400 -0.153 0.000 2.458 135 K HA -0.003 4.317 4.320 -0.001 0.000 0.194 135 K C 1.787 178.372 176.600 -0.024 0.000 1.024 135 K CA 0.872 57.110 56.287 -0.082 0.000 1.108 135 K CB 0.104 32.547 32.500 -0.096 0.000 0.846 135 K HN 0.470 nan 8.250 nan 0.000 0.518 136 K N 1.254 121.628 120.400 -0.043 0.000 2.225 136 K HA 0.067 4.386 4.320 -0.001 0.000 0.204 136 K C 1.828 178.401 176.600 -0.045 0.000 1.047 136 K CA 0.417 56.687 56.287 -0.028 0.000 0.970 136 K CB 0.166 32.637 32.500 -0.049 0.000 0.939 136 K HN 0.296 nan 8.250 nan 0.000 0.472 137 L N -2.629 118.499 121.223 -0.158 0.000 2.575 137 L HA 0.308 4.647 4.340 -0.001 0.000 0.228 137 L C 0.805 177.238 176.870 -0.728 0.000 1.075 137 L CA -0.075 54.535 54.840 -0.383 0.000 0.867 137 L CB 0.052 41.838 42.059 -0.455 0.000 1.097 137 L HN -0.023 nan 8.230 nan 0.000 0.485 138 Y N 0.131 120.270 120.300 -0.268 0.000 2.636 138 Y HA 0.303 4.852 4.550 -0.001 0.000 0.260 138 Y C -0.081 175.630 175.900 -0.315 0.000 1.177 138 Y CA -0.798 57.085 58.100 -0.361 0.000 1.209 138 Y CB -0.289 38.022 38.460 -0.249 0.000 1.166 138 Y HN 0.230 nan 8.280 nan 0.000 0.531 139 H N -0.385 118.662 119.070 -0.038 0.000 2.385 139 H HA -0.153 4.403 4.556 -0.001 0.000 0.319 139 H C -0.408 174.854 175.328 -0.109 0.000 0.985 139 H CA 0.246 56.253 56.048 -0.067 0.000 1.067 139 H CB -1.269 28.458 29.762 -0.058 0.000 1.610 139 H HN 0.123 nan 8.280 nan 0.000 0.361 140 S N 1.218 116.893 115.700 -0.041 0.000 2.536 140 S HA 0.450 4.919 4.470 -0.001 0.000 0.287 140 S C -0.173 174.306 174.600 -0.201 0.000 1.101 140 S CA -1.086 57.022 58.200 -0.152 0.000 0.950 140 S CB 2.349 65.445 63.200 -0.174 0.000 1.056 140 S HN 0.391 nan 8.310 nan 0.000 0.481 141 E N 1.212 121.247 120.200 -0.275 0.000 2.222 141 E HA 0.716 5.065 4.350 -0.001 0.000 0.267 141 E C -0.775 175.392 176.600 -0.721 0.000 0.884 141 E CA -0.632 55.513 56.400 -0.424 0.000 0.764 141 E CB 1.748 31.248 29.700 -0.332 0.000 1.169 141 E HN 0.643 nan 8.360 nan 0.000 0.413 142 A N 2.637 124.998 122.820 -0.765 0.000 2.312 142 A HA 0.802 5.121 4.320 -0.001 0.000 0.328 142 A C -1.272 175.746 177.584 -0.943 0.000 1.158 142 A CA -0.491 51.129 52.037 -0.695 0.000 0.821 142 A CB 0.405 19.217 19.000 -0.313 0.000 1.170 142 A HN 0.450 nan 8.150 nan 0.000 0.490 143 F N 0.345 120.111 119.950 -0.308 0.000 2.588 143 F HA 0.409 4.935 4.527 -0.001 0.000 0.318 143 F C 0.640 176.359 175.800 -0.135 0.000 1.155 143 F CA -0.661 57.126 58.000 -0.354 0.000 0.967 143 F CB 1.910 40.414 39.000 -0.826 0.000 1.236 143 F HN 0.629 nan 8.300 nan 0.000 0.455 144 T N 0.659 115.297 114.554 0.141 0.000 2.889 144 T HA 0.771 5.121 4.350 -0.001 0.000 0.291 144 T C -0.306 174.473 174.700 0.131 0.000 0.995 144 T CA -0.492 61.697 62.100 0.149 0.000 1.092 144 T CB 1.514 70.450 68.868 0.114 0.000 0.954 144 T HN 0.905 nan 8.240 nan 0.000 0.506 145 V N -0.161 119.810 119.914 0.096 0.000 3.206 145 V HA 0.631 4.750 4.120 -0.001 0.000 0.305 145 V C -1.064 174.969 176.094 -0.102 0.000 1.257 145 V CA -1.359 60.917 62.300 -0.039 0.000 1.057 145 V CB 2.177 33.896 31.823 -0.174 0.000 1.075 145 V HN 0.856 nan 8.190 nan 0.000 0.443 146 N N 1.184 119.814 118.700 -0.117 0.000 2.439 146 N HA 0.390 5.129 4.740 -0.001 0.000 0.243 146 N C -0.025 175.421 175.510 -0.106 0.000 1.088 146 N CA -0.143 52.881 53.050 -0.043 0.000 0.940 146 N CB 0.405 38.886 38.487 -0.011 0.000 1.180 146 N HN 0.757 nan 8.380 nan 0.000 0.505 147 F N 0.794 120.783 119.950 0.066 0.000 2.661 147 F HA 0.149 4.676 4.527 -0.001 0.000 0.298 147 F C 2.208 178.034 175.800 0.043 0.000 1.137 147 F CA 0.141 58.176 58.000 0.059 0.000 1.454 147 F CB -0.031 39.012 39.000 0.072 0.000 1.103 147 F HN 0.512 nan 8.300 nan 0.000 0.577 148 G N -0.778 108.129 108.800 0.178 0.000 2.511 148 G HA2 -0.261 3.698 3.960 -0.001 0.000 0.216 148 G HA3 -0.261 3.698 3.960 -0.001 0.000 0.216 148 G C 0.463 175.413 174.900 0.084 0.000 1.218 148 G CA 0.632 45.801 45.100 0.115 0.000 0.788 148 G HN 0.183 nan 8.290 nan 0.000 0.560 149 D N 0.271 120.702 120.400 0.051 0.000 2.344 149 D HA 0.240 4.879 4.640 -0.001 0.000 0.253 149 D C 1.470 177.786 176.300 0.028 0.000 1.255 149 D CA 0.017 54.035 54.000 0.029 0.000 0.894 149 D CB 0.968 41.773 40.800 0.008 0.000 1.067 149 D HN 0.024 nan 8.370 nan 0.000 0.492 150 T N 3.184 117.764 114.554 0.043 0.000 2.833 150 T HA -0.116 4.234 4.350 -0.001 0.000 0.269 150 T C 1.472 176.180 174.700 0.014 0.000 1.054 150 T CA 0.804 62.933 62.100 0.048 0.000 1.135 150 T CB 0.295 69.195 68.868 0.054 0.000 0.869 150 T HN 0.392 nan 8.240 nan 0.000 0.466 151 E N 0.817 121.017 120.200 0.001 0.000 2.086 151 E HA -0.019 4.330 4.350 -0.001 0.000 0.190 151 E C 2.280 178.861 176.600 -0.032 0.000 0.975 151 E CA 0.689 57.081 56.400 -0.014 0.000 0.813 151 E CB -0.231 29.463 29.700 -0.010 0.000 0.768 151 E HN 0.392 nan 8.360 nan 0.000 0.457 152 E N 1.112 121.293 120.200 -0.032 0.000 2.110 152 E HA -0.120 4.230 4.350 -0.001 0.000 0.193 152 E C 1.732 178.286 176.600 -0.076 0.000 0.988 152 E CA 1.307 57.680 56.400 -0.044 0.000 0.804 152 E CB -0.139 29.542 29.700 -0.032 0.000 0.745 152 E HN 0.192 nan 8.360 nan 0.000 0.458 153 A N 0.831 123.590 122.820 -0.102 0.000 1.832 153 A HA -0.154 4.165 4.320 -0.001 0.000 0.214 153 A C 2.163 179.647 177.584 -0.167 0.000 1.204 153 A CA 1.735 53.650 52.037 -0.204 0.000 0.606 153 A CB -0.696 18.134 19.000 -0.284 0.000 0.849 153 A HN 0.247 nan 8.150 nan 0.000 0.445 154 K N 0.042 120.382 120.400 -0.100 0.000 2.107 154 K HA -0.286 4.034 4.320 -0.001 0.000 0.211 154 K C 2.177 178.720 176.600 -0.096 0.000 1.049 154 K CA 2.233 58.469 56.287 -0.084 0.000 0.927 154 K CB -0.195 32.282 32.500 -0.039 0.000 0.714 154 K HN 0.500 nan 8.250 nan 0.000 0.452 155 K N 0.488 120.840 120.400 -0.080 0.000 1.965 155 K HA -0.206 4.113 4.320 -0.001 0.000 0.214 155 K C 2.152 178.699 176.600 -0.089 0.000 1.046 155 K CA 1.877 58.117 56.287 -0.077 0.000 0.944 155 K CB -0.149 32.313 32.500 -0.064 0.000 0.726 155 K HN 0.241 nan 8.250 nan 0.000 0.441 156 Q N 0.408 120.163 119.800 -0.075 0.000 2.173 156 Q HA -0.216 4.124 4.340 -0.001 0.000 0.208 156 Q C 2.241 178.282 176.000 0.067 0.000 0.989 156 Q CA 1.886 57.677 55.803 -0.020 0.000 0.872 156 Q CB -0.253 28.523 28.738 0.063 0.000 0.909 156 Q HN 0.473 nan 8.270 nan 0.000 0.420 157 I N 0.958 121.473 120.570 -0.091 0.000 2.094 157 I HA -0.285 3.884 4.170 -0.001 0.000 0.234 157 I C 1.991 178.022 176.117 -0.144 0.000 1.063 157 I CA 0.891 62.015 61.300 -0.294 0.000 1.328 157 I CB -0.553 37.067 38.000 -0.634 0.000 1.058 157 I HN 0.227 nan 8.210 nan 0.000 0.400 158 N N 1.132 119.749 118.700 -0.138 0.000 2.096 158 N HA -0.246 4.493 4.740 -0.001 0.000 0.195 158 N C 1.372 176.840 175.510 -0.071 0.000 1.017 158 N CA 2.046 55.047 53.050 -0.083 0.000 0.870 158 N CB -0.618 37.829 38.487 -0.067 0.000 1.024 158 N HN 0.401 nan 8.380 nan 0.000 0.434 159 D N -0.305 120.036 120.400 -0.099 0.000 2.084 159 D HA -0.077 4.562 4.640 -0.001 0.000 0.196 159 D C 1.949 178.148 176.300 -0.168 0.000 0.985 159 D CA 0.761 54.674 54.000 -0.147 0.000 0.826 159 D CB -0.688 39.984 40.800 -0.213 0.000 0.978 159 D HN 0.320 nan 8.370 nan 0.000 0.456 160 Y N 0.671 120.904 120.300 -0.112 0.000 2.096 160 Y HA -0.286 4.263 4.550 -0.001 0.000 0.278 160 Y C 2.484 178.259 175.900 -0.209 0.000 1.192 160 Y CA 0.994 59.013 58.100 -0.135 0.000 1.143 160 Y CB -0.310 38.180 38.460 0.049 0.000 0.963 160 Y HN -0.133 nan 8.280 nan 0.000 0.505 161 V N -0.206 119.658 119.914 -0.084 0.000 2.307 161 V HA -0.290 3.829 4.120 -0.001 0.000 0.245 161 V C 2.202 178.285 176.094 -0.019 0.000 1.045 161 V CA 2.188 64.337 62.300 -0.253 0.000 1.024 161 V CB -0.461 31.314 31.823 -0.079 0.000 0.651 161 V HN 0.445 nan 8.190 nan 0.000 0.449 162 E N 0.028 120.218 120.200 -0.017 0.000 2.118 162 E HA -0.291 4.059 4.350 -0.001 0.000 0.195 162 E C 2.237 178.835 176.600 -0.003 0.000 0.992 162 E CA 1.698 58.096 56.400 -0.004 0.000 0.804 162 E CB -0.052 29.630 29.700 -0.031 0.000 0.741 162 E HN 0.567 nan 8.360 nan 0.000 0.458 163 K N -0.275 120.111 120.400 -0.022 0.000 1.963 163 K HA -0.101 4.218 4.320 -0.001 0.000 0.216 163 K C 2.089 178.740 176.600 0.085 0.000 1.045 163 K CA 1.504 57.787 56.287 -0.007 0.000 0.954 163 K CB -0.591 31.869 32.500 -0.067 0.000 0.732 163 K HN 0.194 nan 8.250 nan 0.000 0.442 164 G N -0.508 108.414 108.800 0.204 0.000 2.615 164 G HA2 -0.187 3.773 3.960 -0.001 0.000 0.213 164 G HA3 -0.187 3.773 3.960 -0.001 0.000 0.213 164 G C 1.091 176.175 174.900 0.306 0.000 1.135 164 G CA 1.291 46.617 45.100 0.377 0.000 0.772 164 G HN 0.444 nan 8.290 nan 0.000 0.542 165 T N 0.356 115.007 114.554 0.162 0.000 3.176 165 T HA 0.190 4.540 4.350 -0.001 0.000 0.263 165 T C 0.879 175.524 174.700 -0.092 0.000 1.021 165 T CA -0.036 62.058 62.100 -0.010 0.000 0.905 165 T CB -0.353 68.527 68.868 0.021 0.000 1.057 165 T HN 0.376 nan 8.240 nan 0.000 0.558 166 Q N -0.285 119.494 119.800 -0.035 0.000 2.475 166 Q HA -0.216 4.123 4.340 -0.001 0.000 0.280 166 Q C 0.986 176.941 176.000 -0.076 0.000 1.234 166 Q CA 0.934 56.700 55.803 -0.062 0.000 0.873 166 Q CB -2.476 26.201 28.738 -0.103 0.000 1.256 166 Q HN 0.887 nan 8.270 nan 0.000 0.475 167 G N -0.399 108.372 108.800 -0.048 0.000 2.166 167 G HA2 -0.402 3.557 3.960 -0.001 0.000 0.260 167 G HA3 -0.402 3.557 3.960 -0.001 0.000 0.260 167 G C 0.926 175.800 174.900 -0.044 0.000 0.986 167 G CA 1.128 46.203 45.100 -0.041 0.000 0.683 167 G HN 0.493 nan 8.290 nan 0.000 0.527 168 K N -0.567 119.791 120.400 -0.070 0.000 2.044 168 K HA 0.231 4.551 4.320 -0.001 0.000 0.204 168 K C 1.180 177.821 176.600 0.070 0.000 1.049 168 K CA 0.915 57.171 56.287 -0.052 0.000 0.945 168 K CB 0.261 32.615 32.500 -0.243 0.000 0.724 168 K HN 0.479 nan 8.250 nan 0.000 0.440 169 I N 3.110 123.750 120.570 0.117 0.000 2.291 169 I HA 0.100 4.270 4.170 -0.001 0.000 0.290 169 I C -0.394 175.766 176.117 0.073 0.000 1.050 169 I CA -0.890 60.493 61.300 0.139 0.000 1.245 169 I CB 1.091 39.214 38.000 0.205 0.000 1.405 169 I HN -0.136 nan 8.210 nan 0.000 0.478 170 V N 1.545 121.487 119.914 0.047 0.000 2.628 170 V HA 0.547 4.666 4.120 -0.001 0.000 0.306 170 V C 0.114 176.216 176.094 0.013 0.000 1.045 170 V CA -0.548 61.763 62.300 0.018 0.000 0.905 170 V CB 1.578 33.403 31.823 0.003 0.000 0.997 170 V HN 0.846 nan 8.190 nan 0.000 0.436 171 D N 0.745 121.144 120.400 -0.002 0.000 2.772 171 D HA -0.214 4.425 4.640 -0.001 0.000 0.233 171 D C 0.554 176.857 176.300 0.004 0.000 1.143 171 D CA 1.176 55.172 54.000 -0.006 0.000 0.700 171 D CB -0.601 40.196 40.800 -0.006 0.000 1.076 171 D HN 0.903 nan 8.370 nan 0.000 0.430 172 L N -0.346 120.886 121.223 0.015 0.000 1.943 172 L HA -0.054 4.285 4.340 -0.001 0.000 0.215 172 L C 0.859 177.741 176.870 0.019 0.000 1.074 172 L CA 1.658 56.517 54.840 0.030 0.000 0.759 172 L CB -0.371 41.726 42.059 0.062 0.000 0.888 172 L HN 0.086 nan 8.230 nan 0.000 0.433 173 V N 2.221 122.138 119.914 0.006 0.000 2.382 173 V HA -0.008 4.111 4.120 -0.001 0.000 0.250 173 V C 1.576 177.669 176.094 -0.002 0.000 1.069 173 V CA -0.242 62.059 62.300 0.002 0.000 1.130 173 V CB -0.584 31.224 31.823 -0.025 0.000 1.165 173 V HN 0.394 nan 8.190 nan 0.000 0.483 174 K N 3.133 123.537 120.400 0.006 0.000 2.001 174 K HA -0.075 4.245 4.320 -0.001 0.000 0.214 174 K C 0.658 177.260 176.600 0.004 0.000 1.050 174 K CA 1.481 57.770 56.287 0.003 0.000 0.934 174 K CB 0.156 32.659 32.500 0.005 0.000 0.718 174 K HN 0.755 nan 8.250 nan 0.000 0.443 175 E N -0.373 119.833 120.200 0.010 0.000 2.331 175 E HA 0.321 4.670 4.350 -0.001 0.000 0.275 175 E C -0.758 175.859 176.600 0.027 0.000 0.895 175 E CA -0.402 56.007 56.400 0.015 0.000 0.753 175 E CB 2.385 32.094 29.700 0.014 0.000 1.216 175 E HN -0.052 nan 8.360 nan 0.000 0.434 176 L N 1.256 122.502 121.223 0.037 0.000 2.440 176 L HA 0.377 4.716 4.340 -0.001 0.000 0.262 176 L C 0.407 177.316 176.870 0.065 0.000 1.072 176 L CA -0.412 54.467 54.840 0.066 0.000 0.798 176 L CB 1.115 43.232 42.059 0.096 0.000 1.307 176 L HN 0.610 nan 8.230 nan 0.000 0.475 177 D N -1.024 119.426 120.400 0.083 0.000 2.481 177 D HA 0.367 5.007 4.640 -0.001 0.000 0.283 177 D C 0.605 176.951 176.300 0.077 0.000 1.192 177 D CA 0.431 54.468 54.000 0.061 0.000 1.100 177 D CB 1.059 41.885 40.800 0.043 0.000 1.166 177 D HN 0.457 nan 8.370 nan 0.000 0.584 178 R N -0.226 120.310 120.500 0.061 0.000 2.428 178 R HA 0.043 4.382 4.340 -0.001 0.000 0.193 178 R C 1.170 177.508 176.300 0.064 0.000 0.852 178 R CA 1.099 57.240 56.100 0.068 0.000 1.055 178 R CB -0.937 29.391 30.300 0.047 0.000 1.343 178 R HN 0.617 nan 8.270 nan 0.000 0.655 179 D N 0.771 121.189 120.400 0.030 0.000 2.328 179 D HA 0.054 4.693 4.640 -0.001 0.000 0.221 179 D C -0.315 175.951 176.300 -0.057 0.000 1.072 179 D CA 0.350 54.353 54.000 0.005 0.000 0.850 179 D CB -0.475 40.327 40.800 0.003 0.000 0.922 179 D HN 0.239 nan 8.370 nan 0.000 0.516 180 T N 0.381 114.882 114.554 -0.087 0.000 2.946 180 T HA 0.187 4.536 4.350 -0.001 0.000 0.312 180 T C 1.355 175.649 174.700 -0.678 0.000 1.066 180 T CA 0.671 62.580 62.100 -0.318 0.000 1.138 180 T CB 1.724 70.435 68.868 -0.262 0.000 1.014 180 T HN 0.237 nan 8.240 nan 0.000 0.544 181 V N -0.797 118.661 119.914 -0.761 0.000 3.523 181 V HA 0.541 4.660 4.120 -0.001 0.000 0.273 181 V C -0.529 175.377 176.094 -0.314 0.000 1.675 181 V CA -0.419 61.525 62.300 -0.593 0.000 1.079 181 V CB 0.116 31.832 31.823 -0.177 0.000 0.901 181 V HN 0.635 nan 8.190 nan 0.000 0.406 182 F N 1.804 121.459 119.950 -0.491 0.000 2.651 182 F HA 0.876 5.402 4.527 -0.001 0.000 0.329 182 F C -0.643 175.140 175.800 -0.028 0.000 1.186 182 F CA -0.767 57.153 58.000 -0.134 0.000 1.046 182 F CB 1.416 40.364 39.000 -0.086 0.000 1.296 182 F HN 0.306 nan 8.300 nan 0.000 0.497 183 A N 6.177 129.113 122.820 0.195 0.000 2.401 183 A HA 0.869 5.188 4.320 -0.001 0.000 0.310 183 A C -2.176 175.471 177.584 0.105 0.000 1.075 183 A CA -0.745 51.375 52.037 0.140 0.000 0.746 183 A CB 1.937 21.158 19.000 0.368 0.000 1.277 183 A HN 0.863 nan 8.150 nan 0.000 0.425 184 L N 2.954 124.208 121.223 0.052 0.000 2.446 184 L HA 0.589 4.928 4.340 -0.001 0.000 0.268 184 L C -1.665 175.339 176.870 0.224 0.000 0.975 184 L CA -0.633 54.255 54.840 0.080 0.000 0.848 184 L CB 1.684 43.629 42.059 -0.190 0.000 1.225 184 L HN 0.486 nan 8.230 nan 0.000 0.410 185 V N 4.877 125.023 119.914 0.386 0.000 2.370 185 V HA 0.432 4.552 4.120 -0.001 0.000 0.283 185 V C -0.186 176.146 176.094 0.396 0.000 1.023 185 V CA -0.601 61.960 62.300 0.436 0.000 0.857 185 V CB 1.647 33.834 31.823 0.607 0.000 0.985 185 V HN 0.726 nan 8.190 nan 0.000 0.443 186 N N 4.644 123.534 118.700 0.318 0.000 2.399 186 N HA 0.406 5.145 4.740 -0.001 0.000 0.280 186 N C -1.446 174.218 175.510 0.258 0.000 1.008 186 N CA -0.296 52.883 53.050 0.215 0.000 0.894 186 N CB 2.232 40.849 38.487 0.217 0.000 1.273 186 N HN 0.658 nan 8.380 nan 0.000 0.486 187 Y N 2.728 123.100 120.300 0.119 0.000 2.570 187 Y HA 0.827 5.376 4.550 -0.001 0.000 0.345 187 Y C -1.127 174.737 175.900 -0.060 0.000 1.014 187 Y CA -1.270 56.814 58.100 -0.026 0.000 1.063 187 Y CB 1.399 39.884 38.460 0.042 0.000 1.272 187 Y HN 0.396 nan 8.280 nan 0.000 0.477 188 I N 2.692 123.261 120.570 -0.001 0.000 2.731 188 I HA 0.473 4.642 4.170 -0.001 0.000 0.289 188 I C -2.365 173.711 176.117 -0.067 0.000 1.399 188 I CA -0.631 60.741 61.300 0.121 0.000 1.048 188 I CB 1.380 39.504 38.000 0.207 0.000 1.345 188 I HN 0.648 nan 8.210 nan 0.000 0.425 189 F N 7.537 127.766 119.950 0.464 0.000 2.532 189 F HA 0.687 5.213 4.527 -0.001 0.000 0.321 189 F C -0.777 175.268 175.800 0.408 0.000 1.089 189 F CA -0.780 57.441 58.000 0.367 0.000 0.926 189 F CB 1.976 41.116 39.000 0.234 0.000 1.168 189 F HN 0.275 nan 8.300 nan 0.000 0.459 190 F N 2.784 122.869 119.950 0.224 0.000 2.608 190 F HA 0.602 5.129 4.527 -0.001 0.000 0.309 190 F C -1.444 174.285 175.800 -0.118 0.000 1.103 190 F CA -1.047 56.957 58.000 0.007 0.000 0.954 190 F CB 1.910 40.757 39.000 -0.256 0.000 1.267 190 F HN 0.468 nan 8.300 nan 0.000 0.444 191 K N 4.196 123.977 120.400 -1.032 0.000 2.670 191 K HA 0.547 4.866 4.320 -0.001 0.000 0.274 191 K C -1.258 174.697 176.600 -1.075 0.000 1.068 191 K CA -0.407 55.321 56.287 -0.932 0.000 0.967 191 K CB 1.106 33.354 32.500 -0.419 0.000 1.297 191 K HN 0.945 nan 8.250 nan 0.000 0.477 192 G N 2.603 110.598 108.800 -1.341 0.000 2.552 192 G HA2 0.554 4.513 3.960 -0.001 0.000 0.324 192 G HA3 0.554 4.513 3.960 -0.001 0.000 0.324 192 G C -1.237 173.354 174.900 -0.515 0.000 1.217 192 G CA -0.679 43.844 45.100 -0.961 0.000 0.989 192 G HN 0.407 nan 8.290 nan 0.000 0.490 193 K N -0.285 119.971 120.400 -0.239 0.000 2.292 193 K HA 0.350 4.669 4.320 -0.001 0.000 0.257 193 K C -1.184 175.486 176.600 0.116 0.000 0.940 193 K CA -0.401 55.822 56.287 -0.106 0.000 0.811 193 K CB 1.952 34.444 32.500 -0.013 0.000 1.120 193 K HN 0.562 nan 8.250 nan 0.000 0.428 194 W N 1.641 123.099 121.300 0.263 0.000 2.161 194 W HA 0.171 4.830 4.660 -0.002 0.000 0.344 194 W C 1.461 178.084 176.519 0.173 0.000 1.262 194 W CA -0.349 57.124 57.345 0.214 0.000 1.270 194 W CB 0.387 29.948 29.460 0.168 0.000 1.126 194 W HN 0.695 nan 8.180 nan 0.000 0.598 195 E N 0.617 121.070 120.200 0.421 0.000 2.031 195 E HA -0.140 4.209 4.350 -0.001 0.000 0.193 195 E C 0.365 177.096 176.600 0.219 0.000 0.994 195 E CA 1.088 57.645 56.400 0.261 0.000 0.800 195 E CB 0.044 29.869 29.700 0.208 0.000 0.752 195 E HN 0.280 nan 8.360 nan 0.000 0.447 196 R N 1.702 122.329 120.500 0.212 0.000 2.278 196 R HA 0.235 4.574 4.340 -0.001 0.000 0.322 196 R C -2.311 174.082 176.300 0.156 0.000 1.058 196 R CA -1.668 54.501 56.100 0.114 0.000 0.991 196 R CB 1.187 31.486 30.300 -0.002 0.000 1.140 196 R HN 0.147 nan 8.270 nan 0.000 0.518 197 P HA -0.050 nan 4.420 nan 0.000 0.271 197 P C -0.690 176.764 177.300 0.255 0.000 1.244 197 P CA 0.166 63.476 63.100 0.351 0.000 0.793 197 P CB 0.664 32.522 31.700 0.264 0.000 0.984 198 F N -0.525 119.462 119.950 0.062 0.000 2.436 198 F HA 0.180 4.706 4.527 -0.001 0.000 0.340 198 F C 1.396 177.207 175.800 0.018 0.000 1.113 198 F CA -0.851 57.153 58.000 0.006 0.000 1.022 198 F CB 1.208 40.196 39.000 -0.019 0.000 1.128 198 F HN 0.177 nan 8.300 nan 0.000 0.466 199 E N 3.265 123.536 120.200 0.118 0.000 2.238 199 E HA 0.031 4.380 4.350 -0.001 0.000 0.264 199 E C 1.075 177.727 176.600 0.087 0.000 1.136 199 E CA 0.173 56.619 56.400 0.076 0.000 0.929 199 E CB 0.854 30.566 29.700 0.021 0.000 1.010 199 E HN 0.576 nan 8.360 nan 0.000 0.440 200 V N 6.019 125.983 119.914 0.083 0.000 2.230 200 V HA -0.440 3.679 4.120 -0.001 0.000 0.256 200 V C 2.083 178.201 176.094 0.040 0.000 1.064 200 V CA 2.975 65.312 62.300 0.061 0.000 1.050 200 V CB -0.667 31.182 31.823 0.043 0.000 0.666 200 V HN 0.723 nan 8.190 nan 0.000 0.457 201 K N 0.272 120.688 120.400 0.027 0.000 2.366 201 K HA -0.245 4.074 4.320 -0.001 0.000 0.202 201 K C 1.434 178.040 176.600 0.011 0.000 1.045 201 K CA 2.144 58.440 56.287 0.015 0.000 0.934 201 K CB -0.483 32.023 32.500 0.010 0.000 0.746 201 K HN 0.503 nan 8.250 nan 0.000 0.470 202 D N 0.682 121.093 120.400 0.017 0.000 2.162 202 D HA -0.033 4.606 4.640 -0.001 0.000 0.203 202 D C 0.077 176.378 176.300 0.001 0.000 0.967 202 D CA 0.812 54.815 54.000 0.006 0.000 0.840 202 D CB -0.051 40.755 40.800 0.010 0.000 0.972 202 D HN 0.108 nan 8.370 nan 0.000 0.482 203 T N 1.286 115.852 114.554 0.020 0.000 2.937 203 T HA 0.208 4.557 4.350 -0.001 0.000 0.316 203 T C 0.017 174.714 174.700 -0.005 0.000 1.079 203 T CA 0.255 62.358 62.100 0.005 0.000 1.131 203 T CB 0.440 69.313 68.868 0.009 0.000 1.000 203 T HN 0.233 nan 8.240 nan 0.000 0.549 204 E N 0.833 121.027 120.200 -0.011 0.000 2.400 204 E HA 0.234 4.584 4.350 -0.001 0.000 0.285 204 E C -1.428 175.177 176.600 0.008 0.000 1.005 204 E CA -0.974 55.425 56.400 -0.001 0.000 0.816 204 E CB 0.925 30.624 29.700 -0.002 0.000 1.220 204 E HN 0.454 nan 8.360 nan 0.000 0.426 205 E N 1.690 121.899 120.200 0.016 0.000 2.694 205 E HA -0.044 4.305 4.350 -0.001 0.000 0.250 205 E C -0.508 176.118 176.600 0.043 0.000 0.963 205 E CA 0.994 57.410 56.400 0.028 0.000 0.949 205 E CB 0.539 30.255 29.700 0.026 0.000 0.911 205 E HN 0.283 nan 8.360 nan 0.000 0.500 206 E N 2.492 122.729 120.200 0.061 0.000 2.383 206 E HA 0.153 4.502 4.350 -0.001 0.000 0.275 206 E C -0.988 175.668 176.600 0.094 0.000 0.918 206 E CA -0.857 55.589 56.400 0.077 0.000 0.764 206 E CB 1.693 31.449 29.700 0.095 0.000 1.252 206 E HN 0.389 nan 8.360 nan 0.000 0.449 207 D N 0.679 121.125 120.400 0.077 0.000 2.390 207 D HA 0.070 4.710 4.640 -0.001 0.000 0.236 207 D C -0.717 175.624 176.300 0.068 0.000 1.189 207 D CA 0.954 55.006 54.000 0.087 0.000 0.887 207 D CB 0.336 41.196 40.800 0.100 0.000 1.198 207 D HN 0.212 nan 8.370 nan 0.000 0.444 208 F N 1.824 121.751 119.950 -0.038 0.000 2.941 208 F HA 0.099 4.625 4.527 -0.001 0.000 0.359 208 F C -0.687 175.159 175.800 0.076 0.000 1.231 208 F CA -0.747 57.228 58.000 -0.043 0.000 1.089 208 F CB 0.599 39.628 39.000 0.048 0.000 1.407 208 F HN 0.183 nan 8.300 nan 0.000 0.538 209 H N 5.930 124.845 119.070 -0.257 0.000 3.432 209 H HA 0.078 4.634 4.556 -0.001 0.000 0.252 209 H C 1.405 176.645 175.328 -0.147 0.000 1.397 209 H CA 0.416 56.375 56.048 -0.149 0.000 1.549 209 H CB 0.604 30.280 29.762 -0.143 0.000 1.699 209 H HN 0.607 nan 8.280 nan 0.000 0.523 210 V N 1.228 121.275 119.914 0.222 0.000 2.719 210 V HA -0.061 4.059 4.120 -0.001 0.000 0.252 210 V C 0.467 176.653 176.094 0.152 0.000 1.065 210 V CA 1.442 63.901 62.300 0.265 0.000 1.086 210 V CB 0.248 32.272 31.823 0.335 0.000 0.700 210 V HN 0.519 nan 8.190 nan 0.000 0.467 211 D N -2.450 118.020 120.400 0.115 0.000 2.596 211 D HA 0.282 4.922 4.640 -0.001 0.000 0.262 211 D C 0.484 176.798 176.300 0.022 0.000 1.210 211 D CA -0.477 53.563 54.000 0.067 0.000 0.873 211 D CB 1.570 42.409 40.800 0.064 0.000 1.408 211 D HN 0.015 nan 8.370 nan 0.000 0.441 212 Q N 0.012 119.815 119.800 0.004 0.000 2.508 212 Q HA -0.031 4.308 4.340 -0.001 0.000 0.214 212 Q C 1.471 177.449 176.000 -0.037 0.000 0.979 212 Q CA 1.139 56.924 55.803 -0.031 0.000 0.911 212 Q CB 0.545 29.272 28.738 -0.019 0.000 0.969 212 Q HN 0.420 nan 8.270 nan 0.000 0.504 213 V N -4.975 114.934 119.914 -0.008 0.000 3.350 213 V HA 0.157 4.276 4.120 -0.001 0.000 0.246 213 V C 0.887 176.991 176.094 0.018 0.000 1.363 213 V CA -0.116 62.182 62.300 -0.003 0.000 1.162 213 V CB 0.613 32.439 31.823 0.006 0.000 0.947 213 V HN -0.057 nan 8.190 nan 0.000 0.454 214 T N 2.383 116.962 114.554 0.043 0.000 2.910 214 T HA 0.602 4.951 4.350 -0.001 0.000 0.293 214 T C -0.124 174.642 174.700 0.111 0.000 1.015 214 T CA 0.337 62.481 62.100 0.073 0.000 1.094 214 T CB 1.221 70.141 68.868 0.087 0.000 0.968 214 T HN 0.539 nan 8.240 nan 0.000 0.521 215 T N 1.828 116.461 114.554 0.132 0.000 3.483 215 T HA 0.460 4.809 4.350 -0.001 0.000 0.329 215 T C -0.596 174.207 174.700 0.171 0.000 1.014 215 T CA -0.822 61.393 62.100 0.192 0.000 1.056 215 T CB 1.033 70.010 68.868 0.182 0.000 1.090 215 T HN 0.710 nan 8.240 nan 0.000 0.460 216 V N 1.084 121.124 119.914 0.210 0.000 2.513 216 V HA 0.755 4.874 4.120 -0.001 0.000 0.299 216 V C -0.304 175.877 176.094 0.146 0.000 1.035 216 V CA -1.037 61.352 62.300 0.148 0.000 0.889 216 V CB 1.611 33.503 31.823 0.115 0.000 0.988 216 V HN 0.547 nan 8.190 nan 0.000 0.440 217 K N 3.612 124.070 120.400 0.097 0.000 2.298 217 K HA 0.615 4.934 4.320 -0.001 0.000 0.280 217 K C -0.188 176.446 176.600 0.057 0.000 1.032 217 K CA 0.014 56.350 56.287 0.083 0.000 0.958 217 K CB 1.535 34.071 32.500 0.059 0.000 0.978 217 K HN 1.233 nan 8.250 nan 0.000 0.472 218 V N -0.418 119.532 119.914 0.060 0.000 3.147 218 V HA 0.583 4.702 4.120 -0.001 0.000 0.306 218 V C -2.764 173.346 176.094 0.026 0.000 1.209 218 V CA -2.414 59.899 62.300 0.022 0.000 1.023 218 V CB 2.420 34.234 31.823 -0.014 0.000 1.059 218 V HN 0.540 nan 8.190 nan 0.000 0.435 219 P HA 0.288 nan 4.420 nan 0.000 0.275 219 P C -0.864 176.431 177.300 -0.008 0.000 1.276 219 P CA 0.038 63.136 63.100 -0.005 0.000 0.782 219 P CB 0.984 32.672 31.700 -0.020 0.000 0.851 220 M N 5.748 125.350 119.600 0.004 0.000 2.206 220 M HA 0.275 4.754 4.480 -0.001 0.000 0.353 220 M C 0.043 176.315 176.300 -0.046 0.000 1.242 220 M CA -0.623 54.677 55.300 -0.001 0.000 1.179 220 M CB -0.057 32.569 32.600 0.044 0.000 1.374 220 M HN 0.250 nan 8.290 nan 0.000 0.427 221 M N 4.072 123.627 119.600 -0.075 0.000 2.249 221 M HA 0.183 4.662 4.480 -0.001 0.000 0.340 221 M C -0.099 176.243 176.300 0.070 0.000 1.166 221 M CA 0.901 56.179 55.300 -0.036 0.000 1.115 221 M CB 0.223 32.620 32.600 -0.339 0.000 1.606 221 M HN 0.475 nan 8.290 nan 0.000 0.448 222 K N 1.740 122.238 120.400 0.164 0.000 2.495 222 K HA 0.844 5.164 4.320 -0.001 0.000 0.268 222 K C -1.067 175.514 176.600 -0.033 0.000 1.008 222 K CA -1.086 55.195 56.287 -0.009 0.000 0.882 222 K CB 3.083 35.433 32.500 -0.250 0.000 1.443 222 K HN 0.593 nan 8.250 nan 0.000 0.447 223 R N 0.692 121.131 120.500 -0.101 0.000 3.112 223 R HA 0.191 4.530 4.340 -0.001 0.000 0.271 223 R C -2.195 174.067 176.300 -0.064 0.000 1.008 223 R CA -0.677 55.336 56.100 -0.143 0.000 0.903 223 R CB 0.867 30.955 30.300 -0.352 0.000 1.267 223 R HN 0.457 nan 8.270 nan 0.000 0.514 224 L N 3.178 124.347 121.223 -0.089 0.000 2.435 224 L HA 0.680 5.020 4.340 -0.001 0.000 0.253 224 L C -0.362 176.421 176.870 -0.145 0.000 1.087 224 L CA 0.450 55.242 54.840 -0.080 0.000 0.950 224 L CB 0.963 42.987 42.059 -0.058 0.000 1.304 224 L HN 0.783 nan 8.230 nan 0.000 0.453 225 G N 2.492 111.145 108.800 -0.244 0.000 3.111 225 G HA2 0.386 4.345 3.960 -0.001 0.000 0.158 225 G HA3 0.386 4.345 3.960 -0.001 0.000 0.158 225 G C -1.035 173.583 174.900 -0.471 0.000 1.161 225 G CA -0.581 44.320 45.100 -0.331 0.000 1.025 225 G HN 0.040 nan 8.290 nan 0.000 0.619 226 M N 0.872 120.124 119.600 -0.580 0.000 2.294 226 M HA 0.650 5.129 4.480 -0.001 0.000 0.335 226 M C -1.646 174.240 176.300 -0.689 0.000 1.079 226 M CA -0.432 54.568 55.300 -0.501 0.000 0.982 226 M CB 1.129 33.582 32.600 -0.246 0.000 1.651 226 M HN 0.277 nan 8.290 nan 0.000 0.437 227 F N 0.784 120.714 119.950 -0.034 0.000 2.593 227 F HA 0.345 4.872 4.527 -0.001 0.000 0.320 227 F C 0.972 176.790 175.800 0.030 0.000 1.060 227 F CA -1.065 56.927 58.000 -0.013 0.000 0.940 227 F CB 1.201 40.191 39.000 -0.017 0.000 1.268 227 F HN 0.536 nan 8.300 nan 0.000 0.475 228 N N 1.405 120.274 118.700 0.281 0.000 2.466 228 N HA 0.212 4.952 4.740 -0.001 0.000 0.251 228 N C -0.541 175.121 175.510 0.255 0.000 1.164 228 N CA -0.004 53.151 53.050 0.176 0.000 0.888 228 N CB -0.128 38.434 38.487 0.125 0.000 1.177 228 N HN 0.526 nan 8.380 nan 0.000 0.498 229 I N 0.873 121.627 120.570 0.305 0.000 2.532 229 I HA 0.214 4.384 4.170 -0.001 0.000 0.292 229 I C -0.792 175.560 176.117 0.391 0.000 1.014 229 I CA -0.337 61.177 61.300 0.356 0.000 1.340 229 I CB 0.686 38.863 38.000 0.295 0.000 1.422 229 I HN 0.327 nan 8.210 nan 0.000 0.528 230 Q N 5.906 125.960 119.800 0.424 0.000 2.527 230 Q HA 0.253 4.592 4.340 -0.001 0.000 0.280 230 Q C -1.643 174.309 176.000 -0.081 0.000 0.977 230 Q CA -0.952 54.980 55.803 0.216 0.000 0.837 230 Q CB 0.965 29.796 28.738 0.155 0.000 1.454 230 Q HN 0.683 nan 8.270 nan 0.000 0.387 231 H N 1.867 120.560 119.070 -0.629 0.000 2.872 231 H HA 0.247 4.802 4.556 -0.001 0.000 0.273 231 H C -0.991 174.113 175.328 -0.373 0.000 1.205 231 H CA -0.394 55.129 56.048 -0.874 0.000 1.342 231 H CB 0.599 29.473 29.762 -1.480 0.000 1.469 231 H HN 0.761 nan 8.280 nan 0.000 0.487 232 C N 7.188 126.257 119.300 -0.384 0.000 2.520 232 C HA 0.110 4.569 4.460 -0.001 0.000 0.369 232 C C 1.665 176.600 174.990 -0.092 0.000 1.244 232 C CA -0.468 58.472 59.018 -0.131 0.000 1.677 232 C CB -1.059 26.658 27.740 -0.039 0.000 2.324 232 C HN 0.890 nan 8.230 nan 0.000 0.557 233 K N 3.172 123.595 120.400 0.039 0.000 2.147 233 K HA -0.176 4.143 4.320 -0.001 0.000 0.205 233 K C 2.035 178.671 176.600 0.060 0.000 1.049 233 K CA 1.402 57.731 56.287 0.071 0.000 0.936 233 K CB 0.059 32.589 32.500 0.050 0.000 0.722 233 K HN 0.728 nan 8.250 nan 0.000 0.446 234 K N 1.167 121.606 120.400 0.066 0.000 2.057 234 K HA -0.070 4.249 4.320 -0.001 0.000 0.206 234 K C 1.599 178.309 176.600 0.183 0.000 1.050 234 K CA 0.976 57.324 56.287 0.101 0.000 0.935 234 K CB 0.126 32.667 32.500 0.069 0.000 0.715 234 K HN 0.041 nan 8.250 nan 0.000 0.439 235 L N 0.391 121.689 121.223 0.126 0.000 2.592 235 L HA 0.107 4.446 4.340 -0.001 0.000 0.227 235 L C 0.547 177.516 176.870 0.164 0.000 1.127 235 L CA -0.225 54.712 54.840 0.162 0.000 0.884 235 L CB 0.345 42.465 42.059 0.102 0.000 1.065 235 L HN 0.103 nan 8.230 nan 0.000 0.457 236 S N 1.026 116.759 115.700 0.056 0.000 3.405 236 S HA -0.172 4.298 4.470 -0.001 0.000 0.373 236 S C 0.006 174.598 174.600 -0.013 0.000 0.939 236 S CA 0.538 58.742 58.200 0.008 0.000 1.295 236 S CB -0.994 62.119 63.200 -0.145 0.000 0.919 236 S HN 0.730 nan 8.310 nan 0.000 0.535 237 S N 0.435 115.970 115.700 -0.275 0.000 2.608 237 S HA 0.451 4.920 4.470 -0.001 0.000 0.285 237 S C -0.784 173.555 174.600 -0.435 0.000 1.108 237 S CA -1.112 56.964 58.200 -0.207 0.000 0.858 237 S CB -0.023 63.242 63.200 0.108 0.000 1.077 237 S HN 0.476 nan 8.310 nan 0.000 0.450 238 W N 1.440 122.573 121.300 -0.278 0.000 2.193 238 W HA 0.492 5.151 4.660 -0.001 0.000 0.338 238 W C -0.095 176.362 176.519 -0.104 0.000 1.310 238 W CA 0.066 57.308 57.345 -0.173 0.000 1.243 238 W CB 0.712 30.119 29.460 -0.089 0.000 1.165 238 W HN 0.576 nan 8.180 nan 0.000 0.566 239 V N 5.604 125.593 119.914 0.125 0.000 2.443 239 V HA 0.334 4.453 4.120 -0.001 0.000 0.293 239 V C -0.746 175.380 176.094 0.054 0.000 1.021 239 V CA -1.038 61.179 62.300 -0.139 0.000 0.848 239 V CB 1.074 32.679 31.823 -0.364 0.000 0.998 239 V HN 0.319 nan 8.190 nan 0.000 0.424 240 L N 5.366 126.593 121.223 0.006 0.000 2.317 240 L HA 0.751 5.091 4.340 -0.001 0.000 0.281 240 L C -0.821 176.153 176.870 0.173 0.000 1.024 240 L CA -0.317 54.606 54.840 0.138 0.000 0.810 240 L CB 1.619 43.740 42.059 0.102 0.000 1.240 240 L HN 0.666 nan 8.230 nan 0.000 0.427 241 L N 5.669 127.067 121.223 0.292 0.000 2.346 241 L HA 0.715 5.054 4.340 -0.001 0.000 0.276 241 L C -1.217 175.793 176.870 0.232 0.000 1.006 241 L CA -0.161 54.873 54.840 0.324 0.000 0.817 241 L CB 1.459 43.772 42.059 0.424 0.000 1.272 241 L HN 0.567 nan 8.230 nan 0.000 0.421 242 M N 4.786 124.524 119.600 0.230 0.000 2.183 242 M HA 0.353 4.833 4.480 -0.001 0.000 0.277 242 M C -0.960 175.480 176.300 0.234 0.000 0.995 242 M CA -0.595 54.791 55.300 0.144 0.000 0.969 242 M CB 2.010 34.553 32.600 -0.095 0.000 1.659 242 M HN 0.535 nan 8.290 nan 0.000 0.462 243 K N 1.520 122.065 120.400 0.242 0.000 2.237 243 K HA 0.444 4.763 4.320 -0.001 0.000 0.270 243 K C -1.230 175.597 176.600 0.379 0.000 1.015 243 K CA -0.199 56.261 56.287 0.288 0.000 0.949 243 K CB 1.007 33.651 32.500 0.240 0.000 0.976 243 K HN 0.361 nan 8.250 nan 0.000 0.472 244 Y N 1.210 121.743 120.300 0.389 0.000 2.420 244 Y HA 0.133 4.683 4.550 -0.001 0.000 0.334 244 Y C 0.097 176.129 175.900 0.220 0.000 1.094 244 Y CA -1.092 57.194 58.100 0.310 0.000 1.126 244 Y CB 0.999 39.614 38.460 0.259 0.000 1.217 244 Y HN 0.303 nan 8.280 nan 0.000 0.462 245 L N 4.161 125.622 121.223 0.396 0.000 2.623 245 L HA 0.341 4.680 4.340 -0.001 0.000 0.281 245 L C 0.439 177.432 176.870 0.206 0.000 1.150 245 L CA 1.211 56.197 54.840 0.243 0.000 0.965 245 L CB -1.377 40.787 42.059 0.175 0.000 1.303 245 L HN 0.898 nan 8.230 nan 0.000 0.467 246 G N 4.576 113.496 108.800 0.200 0.000 2.325 246 G HA2 -0.149 3.810 3.960 -0.001 0.000 0.285 246 G HA3 -0.149 3.810 3.960 -0.001 0.000 0.285 246 G C -0.362 174.648 174.900 0.182 0.000 1.303 246 G CA -0.335 44.866 45.100 0.168 0.000 0.970 246 G HN 0.627 nan 8.290 nan 0.000 0.490 247 N N 0.934 119.727 118.700 0.155 0.000 3.052 247 N HA 0.525 5.264 4.740 -0.001 0.000 0.302 247 N C 0.102 175.713 175.510 0.169 0.000 1.332 247 N CA 0.570 53.707 53.050 0.146 0.000 1.129 247 N CB 0.898 39.450 38.487 0.107 0.000 1.436 247 N HN 1.347 nan 8.380 nan 0.000 0.536 248 A N -0.135 122.832 122.820 0.245 0.000 2.556 248 A HA 0.836 5.156 4.320 -0.001 0.000 0.294 248 A C -0.797 177.049 177.584 0.437 0.000 1.091 248 A CA -0.513 51.709 52.037 0.309 0.000 0.704 248 A CB 1.788 20.967 19.000 0.299 0.000 1.300 248 A HN 0.171 nan 8.150 nan 0.000 0.406 249 T N 0.481 115.297 114.554 0.436 0.000 3.041 249 T HA 0.654 5.003 4.350 -0.001 0.000 0.321 249 T C -0.540 174.388 174.700 0.380 0.000 1.184 249 T CA 0.182 62.518 62.100 0.393 0.000 1.050 249 T CB 1.599 70.637 68.868 0.283 0.000 1.159 249 T HN 1.584 nan 8.240 nan 0.000 0.469 250 A N 3.111 126.139 122.820 0.345 0.000 2.312 250 A HA 0.923 5.242 4.320 -0.001 0.000 0.328 250 A C -0.610 177.062 177.584 0.147 0.000 1.158 250 A CA -0.711 51.479 52.037 0.255 0.000 0.821 250 A CB 0.470 19.664 19.000 0.323 0.000 1.170 250 A HN 0.830 nan 8.150 nan 0.000 0.490 251 I N 1.491 122.033 120.570 -0.047 0.000 2.466 251 I HA 0.383 4.553 4.170 -0.001 0.000 0.289 251 I C -1.437 174.510 176.117 -0.283 0.000 1.026 251 I CA -0.115 61.117 61.300 -0.113 0.000 1.078 251 I CB 1.649 39.563 38.000 -0.144 0.000 1.249 251 I HN 0.559 nan 8.210 nan 0.000 0.429 252 F N 5.462 125.270 119.950 -0.236 0.000 2.444 252 F HA 0.513 5.039 4.527 -0.001 0.000 0.342 252 F C -0.446 175.255 175.800 -0.166 0.000 1.121 252 F CA -0.632 57.294 58.000 -0.124 0.000 0.997 252 F CB 1.405 40.139 39.000 -0.442 0.000 1.130 252 F HN 0.190 nan 8.300 nan 0.000 0.454 253 F N 4.485 124.674 119.950 0.398 0.000 2.388 253 F HA 0.435 4.961 4.527 -0.001 0.000 0.358 253 F C -0.426 175.683 175.800 0.514 0.000 1.122 253 F CA -0.949 57.261 58.000 0.349 0.000 1.056 253 F CB 1.393 40.502 39.000 0.182 0.000 1.155 253 F HN 0.187 nan 8.300 nan 0.000 0.461 254 L N 7.769 129.356 121.223 0.606 0.000 2.313 254 L HA 0.535 4.874 4.340 -0.001 0.000 0.273 254 L C -2.469 174.594 176.870 0.322 0.000 1.028 254 L CA -3.033 52.086 54.840 0.466 0.000 0.871 254 L CB 0.381 42.483 42.059 0.072 0.000 1.242 254 L HN 0.183 nan 8.230 nan 0.000 0.434 255 P HA 0.100 nan 4.420 nan 0.000 0.271 255 P C -0.555 176.856 177.300 0.186 0.000 1.216 255 P CA -0.131 63.102 63.100 0.223 0.000 0.771 255 P CB 1.010 32.839 31.700 0.214 0.000 0.864 256 D N 1.840 122.340 120.400 0.168 0.000 2.232 256 D HA -0.007 4.633 4.640 -0.001 0.000 0.242 256 D C 0.505 176.866 176.300 0.102 0.000 1.330 256 D CA 0.184 54.273 54.000 0.148 0.000 0.954 256 D CB 0.247 41.128 40.800 0.135 0.000 1.202 256 D HN 0.432 nan 8.370 nan 0.000 0.530 257 E N -0.319 119.925 120.200 0.073 0.000 2.415 257 E HA 0.261 4.610 4.350 -0.001 0.000 0.260 257 E C 0.990 177.619 176.600 0.048 0.000 1.016 257 E CA 0.333 56.766 56.400 0.054 0.000 0.924 257 E CB 0.310 30.031 29.700 0.035 0.000 0.961 257 E HN 0.660 nan 8.360 nan 0.000 0.459 258 G N 3.914 112.747 108.800 0.055 0.000 2.220 258 G HA2 -0.338 3.621 3.960 -0.001 0.000 0.269 258 G HA3 -0.338 3.621 3.960 -0.001 0.000 0.269 258 G C 0.845 175.785 174.900 0.066 0.000 0.977 258 G CA 0.184 45.316 45.100 0.052 0.000 0.634 258 G HN 0.445 nan 8.290 nan 0.000 0.539 259 K N 0.116 120.561 120.400 0.075 0.000 2.546 259 K HA 0.286 4.606 4.320 -0.001 0.000 0.198 259 K C 2.087 178.773 176.600 0.143 0.000 1.028 259 K CA 0.504 56.850 56.287 0.098 0.000 1.150 259 K CB 0.114 32.649 32.500 0.058 0.000 0.876 259 K HN 0.523 nan 8.250 nan 0.000 0.508 260 L N 0.838 122.138 121.223 0.128 0.000 2.156 260 L HA -0.139 4.200 4.340 -0.001 0.000 0.208 260 L C 2.275 179.214 176.870 0.114 0.000 1.095 260 L CA 1.816 56.738 54.840 0.137 0.000 0.770 260 L CB -0.293 41.847 42.059 0.134 0.000 0.914 260 L HN 0.040 nan 8.230 nan 0.000 0.439 261 Q N -0.676 119.185 119.800 0.101 0.000 1.994 261 Q HA -0.238 4.102 4.340 -0.001 0.000 0.198 261 Q C 2.319 178.360 176.000 0.068 0.000 0.976 261 Q CA 2.144 57.990 55.803 0.073 0.000 0.828 261 Q CB -0.531 28.243 28.738 0.061 0.000 0.894 261 Q HN 0.729 nan 8.270 nan 0.000 0.432 262 H N -0.023 119.053 119.070 0.009 0.000 2.267 262 H HA -0.206 4.349 4.556 -0.001 0.000 0.291 262 H C 1.932 177.241 175.328 -0.032 0.000 1.094 262 H CA 2.369 58.414 56.048 -0.006 0.000 1.227 262 H CB -0.545 29.221 29.762 0.007 0.000 1.351 262 H HN 0.333 nan 8.280 nan 0.000 0.483 263 L N 0.432 121.717 121.223 0.104 0.000 1.963 263 L HA -0.266 4.073 4.340 -0.001 0.000 0.220 263 L C 2.301 179.066 176.870 -0.174 0.000 1.076 263 L CA 2.338 57.169 54.840 -0.014 0.000 0.772 263 L CB -0.561 41.526 42.059 0.047 0.000 0.892 263 L HN 0.557 nan 8.230 nan 0.000 0.435 264 E N -0.243 119.894 120.200 -0.105 0.000 2.114 264 E HA -0.274 4.075 4.350 -0.001 0.000 0.199 264 E C 1.796 178.292 176.600 -0.174 0.000 1.008 264 E CA 1.763 58.093 56.400 -0.118 0.000 0.810 264 E CB -0.127 29.614 29.700 0.067 0.000 0.739 264 E HN 0.628 nan 8.360 nan 0.000 0.456 265 N N 0.492 119.094 118.700 -0.164 0.000 2.207 265 N HA -0.102 4.637 4.740 -0.001 0.000 0.182 265 N C 1.551 176.908 175.510 -0.256 0.000 1.020 265 N CA 0.756 53.696 53.050 -0.182 0.000 0.858 265 N CB -0.117 38.278 38.487 -0.155 0.000 0.991 265 N HN 0.154 nan 8.380 nan 0.000 0.427 266 E N 0.908 120.905 120.200 -0.337 0.000 2.347 266 E HA 0.033 4.382 4.350 -0.001 0.000 0.196 266 E C 0.525 176.943 176.600 -0.303 0.000 1.008 266 E CA -0.090 56.119 56.400 -0.318 0.000 0.852 266 E CB 0.029 29.493 29.700 -0.393 0.000 0.783 266 E HN 0.366 nan 8.360 nan 0.000 0.505 267 L N 2.059 123.024 121.223 -0.430 0.000 2.525 267 L HA -0.028 4.311 4.340 -0.001 0.000 0.278 267 L C 0.749 177.255 176.870 -0.608 0.000 1.218 267 L CA 0.593 55.071 54.840 -0.604 0.000 0.878 267 L CB 0.146 41.602 42.059 -1.005 0.000 1.127 267 L HN 0.078 nan 8.230 nan 0.000 0.492 268 T N -2.159 112.183 114.554 -0.353 0.000 2.853 268 T HA 0.148 4.497 4.350 -0.001 0.000 0.311 268 T C 0.586 175.434 174.700 0.247 0.000 1.307 268 T CA -0.763 61.326 62.100 -0.019 0.000 1.019 268 T CB 1.358 70.238 68.868 0.020 0.000 1.264 268 T HN 0.615 nan 8.240 nan 0.000 0.497 269 H N 0.580 119.874 119.070 0.373 0.000 2.389 269 H HA -0.077 4.479 4.556 -0.001 0.000 0.299 269 H C 1.246 176.670 175.328 0.161 0.000 1.081 269 H CA 1.900 58.113 56.048 0.275 0.000 1.345 269 H CB 0.046 29.898 29.762 0.151 0.000 1.393 269 H HN 0.735 nan 8.280 nan 0.000 0.520 270 D N 0.556 121.037 120.400 0.135 0.000 2.149 270 D HA -0.129 4.510 4.640 -0.001 0.000 0.198 270 D C 2.433 178.740 176.300 0.012 0.000 0.990 270 D CA 0.950 54.988 54.000 0.063 0.000 0.839 270 D CB -0.015 40.841 40.800 0.093 0.000 0.948 270 D HN 0.479 nan 8.370 nan 0.000 0.460 271 I N 0.039 120.627 120.570 0.031 0.000 2.193 271 I HA -0.237 3.933 4.170 -0.001 0.000 0.240 271 I C 2.287 178.452 176.117 0.081 0.000 1.084 271 I CA 0.436 61.765 61.300 0.049 0.000 1.365 271 I CB -0.106 37.913 38.000 0.033 0.000 1.064 271 I HN -0.081 nan 8.210 nan 0.000 0.410 272 I N 0.669 121.280 120.570 0.068 0.000 2.264 272 I HA -0.287 3.882 4.170 -0.001 0.000 0.248 272 I C 2.558 178.736 176.117 0.101 0.000 1.111 272 I CA 1.736 63.109 61.300 0.123 0.000 1.382 272 I CB -0.674 37.414 38.000 0.147 0.000 1.060 272 I HN 0.172 nan 8.210 nan 0.000 0.418 273 T N 0.144 114.642 114.554 -0.094 0.000 2.746 273 T HA -0.243 4.106 4.350 -0.001 0.000 0.267 273 T C 2.021 176.741 174.700 0.033 0.000 1.039 273 T CA 1.501 63.543 62.100 -0.096 0.000 1.142 273 T CB -0.136 68.588 68.868 -0.240 0.000 0.866 273 T HN 0.317 nan 8.240 nan 0.000 0.444 274 K N 0.201 120.634 120.400 0.055 0.000 1.991 274 K HA -0.139 4.180 4.320 -0.001 0.000 0.212 274 K C 2.126 178.782 176.600 0.093 0.000 1.049 274 K CA 1.662 57.989 56.287 0.067 0.000 0.932 274 K CB -0.511 32.032 32.500 0.072 0.000 0.717 274 K HN 0.349 nan 8.250 nan 0.000 0.441 275 F N 2.122 122.082 119.950 0.017 0.000 2.085 275 F HA -0.289 4.237 4.527 -0.001 0.000 0.299 275 F C 1.849 177.667 175.800 0.030 0.000 1.096 275 F CA 1.687 59.703 58.000 0.027 0.000 1.227 275 F CB -0.295 38.728 39.000 0.038 0.000 0.983 275 F HN 0.051 nan 8.300 nan 0.000 0.482 276 L N -0.017 121.314 121.223 0.181 0.000 2.083 276 L HA -0.192 4.147 4.340 -0.001 0.000 0.209 276 L C 2.535 179.371 176.870 -0.055 0.000 1.083 276 L CA 1.222 56.104 54.840 0.070 0.000 0.752 276 L CB -0.814 41.352 42.059 0.178 0.000 0.899 276 L HN 0.186 nan 8.230 nan 0.000 0.433 277 E N 0.035 120.215 120.200 -0.033 0.000 2.051 277 E HA -0.164 4.185 4.350 -0.001 0.000 0.192 277 E C 1.052 177.606 176.600 -0.077 0.000 0.991 277 E CA 0.425 56.806 56.400 -0.033 0.000 0.799 277 E CB -0.698 28.997 29.700 -0.009 0.000 0.748 277 E HN 0.390 nan 8.360 nan 0.000 0.449 278 N N 2.517 121.136 118.700 -0.136 0.000 2.429 278 N HA -0.122 4.618 4.740 -0.001 0.000 0.271 278 N C -0.428 174.975 175.510 -0.179 0.000 1.272 278 N CA 0.402 53.361 53.050 -0.152 0.000 0.921 278 N CB 0.550 38.927 38.487 -0.184 0.000 1.128 278 N HN -0.172 nan 8.380 nan 0.000 0.481 279 E N 3.327 123.466 120.200 -0.101 0.000 2.597 279 E HA 0.202 4.552 4.350 -0.001 0.000 0.235 279 E C -1.092 175.474 176.600 -0.056 0.000 1.155 279 E CA -0.404 55.950 56.400 -0.077 0.000 1.199 279 E CB -0.268 29.409 29.700 -0.038 0.000 1.409 279 E HN 0.573 nan 8.360 nan 0.000 0.453 280 D N 0.685 121.043 120.400 -0.070 0.000 2.440 280 D HA 0.495 5.134 4.640 -0.001 0.000 0.258 280 D C -0.016 176.274 176.300 -0.018 0.000 1.092 280 D CA -0.345 53.632 54.000 -0.037 0.000 1.016 280 D CB 1.046 41.825 40.800 -0.035 0.000 1.141 280 D HN 0.176 nan 8.370 nan 0.000 0.552 281 R N 0.029 120.531 120.500 0.004 0.000 2.734 281 R HA 0.627 4.966 4.340 -0.001 0.000 0.271 281 R C -0.668 175.653 176.300 0.036 0.000 1.021 281 R CA -0.872 55.242 56.100 0.023 0.000 0.893 281 R CB 2.476 32.774 30.300 -0.003 0.000 1.244 281 R HN 0.606 nan 8.270 nan 0.000 0.464 282 R N -1.010 119.525 120.500 0.058 0.000 2.690 282 R HA 0.307 4.646 4.340 -0.001 0.000 0.269 282 R C -1.181 175.154 176.300 0.060 0.000 1.037 282 R CA -0.606 55.533 56.100 0.066 0.000 0.877 282 R CB 1.396 31.764 30.300 0.113 0.000 1.255 282 R HN 0.775 nan 8.270 nan 0.000 0.467 283 S N 1.363 117.085 115.700 0.037 0.000 2.564 283 S HA 0.670 5.139 4.470 -0.001 0.000 0.278 283 S C -0.138 174.508 174.600 0.077 0.000 1.333 283 S CA 0.039 58.248 58.200 0.016 0.000 1.048 283 S CB 1.377 64.576 63.200 -0.002 0.000 0.900 283 S HN 1.176 nan 8.310 nan 0.000 0.505 284 A N 2.531 125.415 122.820 0.106 0.000 2.495 284 A HA 0.524 4.844 4.320 -0.001 0.000 0.297 284 A C -0.172 177.494 177.584 0.136 0.000 1.036 284 A CA -0.750 51.355 52.037 0.114 0.000 0.982 284 A CB 0.399 19.492 19.000 0.154 0.000 1.476 284 A HN 0.814 nan 8.150 nan 0.000 0.393 285 S N 1.649 117.360 115.700 0.019 0.000 2.589 285 S HA 0.234 4.704 4.470 -0.001 0.000 0.306 285 S C 0.078 174.680 174.600 0.003 0.000 1.221 285 S CA 0.299 58.518 58.200 0.031 0.000 1.159 285 S CB -0.380 62.826 63.200 0.010 0.000 0.990 285 S HN 0.727 nan 8.310 nan 0.000 0.514 286 L N 4.435 125.676 121.223 0.030 0.000 2.307 286 L HA 0.425 4.764 4.340 -0.001 0.000 0.282 286 L C -0.263 176.646 176.870 0.065 0.000 1.051 286 L CA -0.076 54.713 54.840 -0.085 0.000 0.804 286 L CB 0.854 42.682 42.059 -0.385 0.000 1.197 286 L HN 0.565 nan 8.230 nan 0.000 0.431 287 H N 4.268 123.280 119.070 -0.097 0.000 2.429 287 H HA 0.373 4.929 4.556 -0.001 0.000 0.237 287 H C -0.891 174.449 175.328 0.019 0.000 1.378 287 H CA -0.488 55.542 56.048 -0.030 0.000 1.170 287 H CB 0.410 30.128 29.762 -0.074 0.000 1.671 287 H HN 0.384 nan 8.280 nan 0.000 0.541 288 L N 3.318 124.564 121.223 0.039 0.000 2.367 288 L HA 0.325 4.664 4.340 -0.001 0.000 0.275 288 L C -2.327 174.437 176.870 -0.176 0.000 1.129 288 L CA -1.790 52.943 54.840 -0.178 0.000 0.839 288 L CB 0.614 42.347 42.059 -0.542 0.000 1.133 288 L HN 0.165 nan 8.230 nan 0.000 0.453 289 P HA 0.089 nan 4.420 nan 0.000 0.279 289 P C -1.532 175.703 177.300 -0.108 0.000 1.239 289 P CA -0.620 62.455 63.100 -0.042 0.000 0.789 289 P CB 0.766 32.514 31.700 0.081 0.000 0.933 290 K N 4.710 125.051 120.400 -0.099 0.000 2.273 290 K HA 0.342 4.661 4.320 -0.001 0.000 0.287 290 K C -0.163 176.386 176.600 -0.085 0.000 1.089 290 K CA -0.477 55.750 56.287 -0.100 0.000 0.909 290 K CB -0.383 32.066 32.500 -0.085 0.000 1.123 290 K HN 0.510 nan 8.250 nan 0.000 0.473 291 L N 0.336 121.506 121.223 -0.089 0.000 2.376 291 L HA 0.661 5.000 4.340 -0.001 0.000 0.258 291 L C -1.193 175.603 176.870 -0.122 0.000 1.013 291 L CA -0.808 53.970 54.840 -0.103 0.000 0.822 291 L CB 2.118 44.110 42.059 -0.111 0.000 1.388 291 L HN 0.487 nan 8.230 nan 0.000 0.413 292 S N 2.821 118.451 115.700 -0.117 0.000 2.561 292 S HA 0.830 5.299 4.470 -0.001 0.000 0.303 292 S C -0.734 173.797 174.600 -0.114 0.000 1.110 292 S CA -0.578 57.550 58.200 -0.121 0.000 1.034 292 S CB 1.070 64.221 63.200 -0.083 0.000 1.010 292 S HN 0.844 nan 8.310 nan 0.000 0.482 293 I N 1.454 121.932 120.570 -0.153 0.000 2.913 293 I HA 0.840 5.010 4.170 -0.001 0.000 0.302 293 I C -0.773 175.308 176.117 -0.061 0.000 1.246 293 I CA -0.731 60.511 61.300 -0.096 0.000 1.010 293 I CB 2.043 39.996 38.000 -0.078 0.000 1.259 293 I HN 0.654 nan 8.210 nan 0.000 0.434 294 T N 0.579 115.170 114.554 0.062 0.000 2.865 294 T HA 0.901 5.250 4.350 -0.001 0.000 0.294 294 T C -0.486 174.313 174.700 0.165 0.000 1.119 294 T CA -0.518 61.681 62.100 0.164 0.000 1.007 294 T CB 1.800 70.727 68.868 0.097 0.000 1.225 294 T HN 1.317 nan 8.240 nan 0.000 0.515 295 G N 0.515 109.395 108.800 0.133 0.000 2.753 295 G HA2 0.569 4.528 3.960 -0.001 0.000 0.295 295 G HA3 0.569 4.528 3.960 -0.001 0.000 0.295 295 G C -1.116 173.523 174.900 -0.435 0.000 1.437 295 G CA -0.642 44.344 45.100 -0.189 0.000 1.094 295 G HN 0.833 nan 8.290 nan 0.000 0.540 296 T N 1.477 115.631 114.554 -0.667 0.000 2.807 296 T HA 0.687 5.037 4.350 -0.001 0.000 0.279 296 T C -1.313 173.037 174.700 -0.583 0.000 0.993 296 T CA -0.136 61.713 62.100 -0.417 0.000 0.970 296 T CB 0.978 69.731 68.868 -0.191 0.000 0.950 296 T HN 0.392 nan 8.240 nan 0.000 0.441 297 Y N 0.549 120.889 120.300 0.065 0.000 2.562 297 Y HA 0.458 5.008 4.550 -0.001 0.000 0.345 297 Y C -0.398 175.530 175.900 0.047 0.000 1.045 297 Y CA -1.551 56.568 58.100 0.032 0.000 1.028 297 Y CB 1.614 40.069 38.460 -0.008 0.000 1.297 297 Y HN 0.571 nan 8.280 nan 0.000 0.463 298 D N 1.647 122.144 120.400 0.161 0.000 2.427 298 D HA 0.403 5.043 4.640 -0.001 0.000 0.226 298 D C 0.332 176.646 176.300 0.023 0.000 1.076 298 D CA -0.164 53.889 54.000 0.087 0.000 0.849 298 D CB 0.788 41.609 40.800 0.035 0.000 1.052 298 D HN 0.550 nan 8.370 nan 0.000 0.515 299 L N 3.902 125.147 121.223 0.037 0.000 1.976 299 L HA -0.141 4.199 4.340 -0.001 0.000 0.209 299 L C 2.547 179.287 176.870 -0.217 0.000 1.071 299 L CA 0.951 55.753 54.840 -0.063 0.000 0.746 299 L CB -0.655 41.421 42.059 0.028 0.000 0.890 299 L HN 0.519 nan 8.230 nan 0.000 0.432 300 K N 0.390 120.591 120.400 -0.331 0.000 2.162 300 K HA -0.358 3.961 4.320 -0.001 0.000 0.219 300 K C 2.047 178.277 176.600 -0.617 0.000 1.038 300 K CA 2.782 58.511 56.287 -0.931 0.000 0.946 300 K CB -0.326 31.686 32.500 -0.815 0.000 0.783 300 K HN 0.397 nan 8.250 nan 0.000 0.470 301 S N 0.404 115.892 115.700 -0.352 0.000 2.349 301 S HA -0.155 4.314 4.470 -0.001 0.000 0.216 301 S C 2.151 176.601 174.600 -0.250 0.000 1.033 301 S CA 1.653 59.699 58.200 -0.257 0.000 1.021 301 S CB -0.813 62.281 63.200 -0.176 0.000 0.968 301 S HN 0.240 nan 8.310 nan 0.000 0.426 302 V N 3.055 122.826 119.914 -0.238 0.000 2.220 302 V HA -0.235 3.884 4.120 -0.001 0.000 0.250 302 V C 2.377 178.327 176.094 -0.239 0.000 1.056 302 V CA 1.997 64.148 62.300 -0.248 0.000 1.016 302 V CB -1.171 30.482 31.823 -0.283 0.000 0.639 302 V HN 0.426 nan 8.190 nan 0.000 0.446 303 L N 0.439 121.510 121.223 -0.252 0.000 2.261 303 L HA -0.125 4.214 4.340 -0.001 0.000 0.216 303 L C 2.542 179.320 176.870 -0.154 0.000 1.114 303 L CA 1.350 56.065 54.840 -0.209 0.000 0.777 303 L CB -1.219 40.691 42.059 -0.248 0.000 0.910 303 L HN 0.538 nan 8.230 nan 0.000 0.440 304 G N -0.849 107.824 108.800 -0.212 0.000 2.414 304 G HA2 -0.237 3.723 3.960 -0.001 0.000 0.215 304 G HA3 -0.237 3.723 3.960 -0.001 0.000 0.215 304 G C 1.458 176.290 174.900 -0.113 0.000 1.188 304 G CA 0.117 45.123 45.100 -0.158 0.000 0.783 304 G HN 0.236 nan 8.290 nan 0.000 0.537 305 Q N 0.205 119.921 119.800 -0.141 0.000 2.152 305 Q HA -0.024 4.315 4.340 -0.001 0.000 0.206 305 Q C 2.563 178.504 176.000 -0.099 0.000 0.985 305 Q CA 0.848 56.576 55.803 -0.126 0.000 0.863 305 Q CB -0.463 28.177 28.738 -0.162 0.000 0.904 305 Q HN 0.509 nan 8.270 nan 0.000 0.422 306 L N -0.973 120.190 121.223 -0.100 0.000 2.610 306 L HA 0.054 4.393 4.340 -0.001 0.000 0.232 306 L C 1.217 178.065 176.870 -0.037 0.000 1.149 306 L CA 0.641 55.442 54.840 -0.065 0.000 0.872 306 L CB -0.257 41.772 42.059 -0.051 0.000 0.992 306 L HN 0.401 nan 8.230 nan 0.000 0.447 307 G N 0.295 109.075 108.800 -0.033 0.000 2.231 307 G HA2 -0.218 3.741 3.960 -0.001 0.000 0.206 307 G HA3 -0.218 3.741 3.960 -0.001 0.000 0.206 307 G C 0.225 175.132 174.900 0.012 0.000 0.996 307 G CA -0.575 44.518 45.100 -0.012 0.000 0.645 307 G HN 0.216 nan 8.290 nan 0.000 0.498 308 I N 2.814 123.397 120.570 0.022 0.000 2.281 308 I HA 0.375 4.545 4.170 -0.001 0.000 0.293 308 I C 1.170 177.409 176.117 0.204 0.000 1.085 308 I CA 0.340 61.698 61.300 0.097 0.000 1.257 308 I CB 1.078 39.130 38.000 0.086 0.000 1.430 308 I HN 0.106 nan 8.210 nan 0.000 0.489 309 T N 2.656 117.316 114.554 0.176 0.000 3.176 309 T HA 0.047 4.397 4.350 -0.001 0.000 0.259 309 T C 1.712 176.535 174.700 0.205 0.000 0.978 309 T CA -0.106 62.118 62.100 0.207 0.000 1.050 309 T CB 0.170 69.095 68.868 0.094 0.000 1.136 309 T HN 0.306 nan 8.240 nan 0.000 0.465 310 K N 1.349 121.816 120.400 0.113 0.000 2.052 310 K HA -0.107 4.212 4.320 -0.001 0.000 0.215 310 K C 2.072 178.701 176.600 0.048 0.000 1.053 310 K CA 1.367 57.696 56.287 0.070 0.000 0.934 310 K CB -0.773 31.752 32.500 0.043 0.000 0.717 310 K HN 0.047 nan 8.250 nan 0.000 0.450 311 V N 0.136 120.046 119.914 -0.005 0.000 2.720 311 V HA -0.197 3.922 4.120 -0.001 0.000 0.256 311 V C 1.168 177.142 176.094 -0.200 0.000 1.082 311 V CA 1.625 63.832 62.300 -0.154 0.000 1.101 311 V CB -0.302 31.334 31.823 -0.312 0.000 0.693 311 V HN 0.248 nan 8.190 nan 0.000 0.479 312 F N -0.371 119.608 119.950 0.049 0.000 2.731 312 F HA 0.226 4.752 4.527 -0.001 0.000 0.298 312 F C 1.755 177.567 175.800 0.019 0.000 1.106 312 F CA 0.478 58.499 58.000 0.034 0.000 1.329 312 F CB -0.242 38.777 39.000 0.032 0.000 1.100 312 F HN 0.223 nan 8.300 nan 0.000 0.592 313 S N -0.083 115.728 115.700 0.185 0.000 2.552 313 S HA 0.157 4.626 4.470 -0.001 0.000 0.271 313 S C 1.252 175.892 174.600 0.066 0.000 1.168 313 S CA -0.450 57.813 58.200 0.106 0.000 1.026 313 S CB 0.301 63.548 63.200 0.078 0.000 1.120 313 S HN 0.103 nan 8.310 nan 0.000 0.514 314 N N 0.519 119.244 118.700 0.042 0.000 2.290 314 N HA 0.078 4.818 4.740 -0.001 0.000 0.179 314 N C 1.780 177.298 175.510 0.014 0.000 1.016 314 N CA 1.164 54.229 53.050 0.025 0.000 0.871 314 N CB -1.003 37.495 38.487 0.018 0.000 0.987 314 N HN 0.800 nan 8.380 nan 0.000 0.431 315 G N 0.718 109.526 108.800 0.014 0.000 2.534 315 G HA2 0.078 4.037 3.960 -0.001 0.000 0.217 315 G HA3 0.078 4.037 3.960 -0.001 0.000 0.217 315 G C 0.448 175.347 174.900 -0.002 0.000 1.128 315 G CA 0.408 45.511 45.100 0.005 0.000 0.784 315 G HN 0.411 nan 8.290 nan 0.000 0.542 316 A N 1.001 123.824 122.820 0.005 0.000 2.212 316 A HA -0.087 4.232 4.320 -0.001 0.000 0.321 316 A C 0.280 177.848 177.584 -0.026 0.000 0.822 316 A CA 0.822 52.854 52.037 -0.008 0.000 1.377 316 A CB -0.163 18.834 19.000 -0.006 0.000 0.654 316 A HN 0.262 nan 8.150 nan 0.000 0.282 317 D N 3.112 123.495 120.400 -0.029 0.000 2.479 317 D HA 0.389 5.028 4.640 -0.001 0.000 0.218 317 D C 0.301 176.559 176.300 -0.070 0.000 1.131 317 D CA -0.072 53.902 54.000 -0.043 0.000 0.916 317 D CB 0.215 40.998 40.800 -0.029 0.000 1.022 317 D HN 0.515 nan 8.370 nan 0.000 0.515 318 L N 2.537 123.698 121.223 -0.103 0.000 2.965 318 L HA 0.024 4.363 4.340 -0.001 0.000 0.254 318 L C 2.097 178.844 176.870 -0.205 0.000 1.220 318 L CA -0.130 54.609 54.840 -0.168 0.000 1.023 318 L CB 0.185 42.131 42.059 -0.188 0.000 1.355 318 L HN 0.237 nan 8.230 nan 0.000 0.545 319 S N -0.600 115.011 115.700 -0.147 0.000 2.441 319 S HA -0.197 4.272 4.470 -0.001 0.000 0.242 319 S C 1.939 176.437 174.600 -0.170 0.000 1.018 319 S CA 1.313 59.431 58.200 -0.137 0.000 0.988 319 S CB -0.627 62.515 63.200 -0.097 0.000 0.778 319 S HN 0.528 nan 8.310 nan 0.000 0.498 320 G N 0.262 108.935 108.800 -0.213 0.000 2.650 320 G HA2 0.136 4.095 3.960 -0.001 0.000 0.214 320 G HA3 0.136 4.095 3.960 -0.001 0.000 0.214 320 G C 1.152 175.799 174.900 -0.422 0.000 1.136 320 G CA 0.691 45.643 45.100 -0.246 0.000 0.789 320 G HN 0.528 nan 8.290 nan 0.000 0.536 321 V N -0.990 118.611 119.914 -0.522 0.000 3.212 321 V HA 0.270 4.390 4.120 -0.001 0.000 0.244 321 V C 0.928 176.814 176.094 -0.348 0.000 1.151 321 V CA 1.311 63.199 62.300 -0.686 0.000 1.119 321 V CB 0.967 32.255 31.823 -0.892 0.000 0.838 321 V HN 0.280 nan 8.190 nan 0.000 0.470 322 T N -1.178 113.218 114.554 -0.265 0.000 2.932 322 T HA 0.343 4.693 4.350 -0.001 0.000 0.318 322 T C -0.079 174.541 174.700 -0.133 0.000 1.265 322 T CA -0.296 61.702 62.100 -0.170 0.000 1.036 322 T CB 2.516 71.284 68.868 -0.166 0.000 1.209 322 T HN 0.276 nan 8.240 nan 0.000 0.484 323 E N 1.222 121.366 120.200 -0.093 0.000 2.490 323 E HA 0.106 4.455 4.350 -0.001 0.000 0.209 323 E C 1.073 177.638 176.600 -0.059 0.000 0.971 323 E CA -0.074 56.282 56.400 -0.074 0.000 0.988 323 E CB 0.386 30.050 29.700 -0.060 0.000 1.029 323 E HN 0.602 nan 8.360 nan 0.000 0.496 324 E N 1.102 121.269 120.200 -0.055 0.000 1.993 324 E HA -0.047 4.302 4.350 -0.001 0.000 0.198 324 E C 0.826 177.403 176.600 -0.039 0.000 0.999 324 E CA 1.066 57.441 56.400 -0.040 0.000 0.850 324 E CB -0.388 29.291 29.700 -0.034 0.000 0.796 324 E HN 0.204 nan 8.360 nan 0.000 0.482 325 A N 1.350 124.145 122.820 -0.042 0.000 2.284 325 A HA 0.556 4.876 4.320 -0.001 0.000 0.317 325 A C -2.310 175.245 177.584 -0.049 0.000 1.120 325 A CA -1.267 50.748 52.037 -0.037 0.000 0.900 325 A CB -0.142 18.843 19.000 -0.026 0.000 1.319 325 A HN -0.002 nan 8.150 nan 0.000 0.494 326 P HA 0.518 nan 4.420 nan 0.000 0.272 326 P C -1.168 176.102 177.300 -0.051 0.000 1.223 326 P CA 0.018 63.093 63.100 -0.042 0.000 0.784 326 P CB 0.577 32.262 31.700 -0.026 0.000 0.923 327 L N 1.654 122.843 121.223 -0.057 0.000 2.540 327 L HA 0.697 5.036 4.340 -0.001 0.000 0.256 327 L C -1.454 175.404 176.870 -0.021 0.000 1.001 327 L CA -0.488 54.315 54.840 -0.062 0.000 0.843 327 L CB 1.875 43.851 42.059 -0.139 0.000 1.436 327 L HN 0.595 nan 8.230 nan 0.000 0.410 328 K N 2.071 122.496 120.400 0.043 0.000 2.615 328 K HA 0.575 4.894 4.320 -0.001 0.000 0.291 328 K C -1.931 174.779 176.600 0.184 0.000 1.017 328 K CA -1.003 55.333 56.287 0.081 0.000 0.882 328 K CB 1.352 33.882 32.500 0.051 0.000 1.522 328 K HN 0.440 nan 8.250 nan 0.000 0.412 329 L N 1.966 123.225 121.223 0.060 0.000 2.281 329 L HA 0.302 4.641 4.340 -0.001 0.000 0.285 329 L C 0.283 177.223 176.870 0.117 0.000 1.074 329 L CA 0.588 55.380 54.840 -0.081 0.000 0.817 329 L CB 1.143 42.911 42.059 -0.485 0.000 1.168 329 L HN 0.845 nan 8.230 nan 0.000 0.434 330 S N 3.085 118.827 115.700 0.070 0.000 2.384 330 S HA 0.158 4.627 4.470 -0.001 0.000 0.217 330 S C 0.380 175.064 174.600 0.141 0.000 1.041 330 S CA 0.350 58.610 58.200 0.100 0.000 0.948 330 S CB 0.059 63.258 63.200 -0.003 0.000 0.872 330 S HN 0.574 nan 8.310 nan 0.000 0.512 331 K N 0.772 121.225 120.400 0.088 0.000 2.324 331 K HA 0.671 4.990 4.320 -0.001 0.000 0.253 331 K C -1.890 174.796 176.600 0.144 0.000 0.932 331 K CA -0.586 55.772 56.287 0.118 0.000 0.799 331 K CB 1.745 34.300 32.500 0.092 0.000 1.154 331 K HN 0.208 nan 8.250 nan 0.000 0.425 332 A N 3.662 126.611 122.820 0.215 0.000 2.522 332 A HA 0.470 4.789 4.320 -0.001 0.000 0.285 332 A C -1.355 176.371 177.584 0.236 0.000 1.198 332 A CA -0.617 51.579 52.037 0.264 0.000 0.742 332 A CB 0.999 20.305 19.000 0.510 0.000 1.176 332 A HN 0.415 nan 8.150 nan 0.000 0.444 333 V N 1.993 122.044 119.914 0.229 0.000 2.732 333 V HA 0.576 4.695 4.120 -0.001 0.000 0.310 333 V C -0.464 175.815 176.094 0.307 0.000 1.053 333 V CA -0.465 61.973 62.300 0.231 0.000 0.957 333 V CB 1.916 33.852 31.823 0.188 0.000 1.018 333 V HN 0.963 nan 8.190 nan 0.000 0.452 334 H N 2.831 122.007 119.070 0.177 0.000 2.840 334 H HA 0.627 5.183 4.556 -0.001 0.000 0.340 334 H C -0.927 174.498 175.328 0.162 0.000 1.004 334 H CA -0.762 55.397 56.048 0.185 0.000 1.288 334 H CB 1.348 31.229 29.762 0.198 0.000 1.607 334 H HN 0.502 nan 8.280 nan 0.000 0.522 335 K N 3.732 123.953 120.400 -0.299 0.000 2.413 335 K HA 0.798 5.117 4.320 -0.001 0.000 0.257 335 K C -1.707 174.648 176.600 -0.409 0.000 0.946 335 K CA -0.463 55.656 56.287 -0.280 0.000 0.823 335 K CB 1.259 33.723 32.500 -0.060 0.000 1.109 335 K HN 0.646 nan 8.250 nan 0.000 0.427 336 A N 3.612 126.278 122.820 -0.256 0.000 2.353 336 A HA 0.648 4.967 4.320 -0.001 0.000 0.299 336 A C -1.311 176.480 177.584 0.344 0.000 1.089 336 A CA -0.705 51.345 52.037 0.021 0.000 0.736 336 A CB 1.122 20.171 19.000 0.081 0.000 1.195 336 A HN 0.415 nan 8.150 nan 0.000 0.447 337 V N 2.675 122.757 119.914 0.280 0.000 2.513 337 V HA 0.699 4.818 4.120 -0.001 0.000 0.299 337 V C -0.461 175.760 176.094 0.212 0.000 1.035 337 V CA -0.647 61.815 62.300 0.269 0.000 0.889 337 V CB 1.331 33.328 31.823 0.290 0.000 0.988 337 V HN 0.883 nan 8.190 nan 0.000 0.440 338 L N 3.524 124.658 121.223 -0.149 0.000 2.354 338 L HA 0.934 5.273 4.340 -0.001 0.000 0.264 338 L C -0.298 176.420 176.870 -0.253 0.000 1.008 338 L CA 0.264 54.888 54.840 -0.360 0.000 0.819 338 L CB 2.685 44.123 42.059 -1.034 0.000 1.339 338 L HN 0.770 nan 8.230 nan 0.000 0.420 339 T N 5.331 119.732 114.554 -0.255 0.000 3.031 339 T HA 0.582 4.931 4.350 -0.001 0.000 0.305 339 T C -0.983 173.572 174.700 -0.241 0.000 0.985 339 T CA -0.236 61.734 62.100 -0.217 0.000 1.008 339 T CB 0.960 69.716 68.868 -0.186 0.000 1.005 339 T HN 0.322 nan 8.240 nan 0.000 0.444 340 I N 4.818 125.288 120.570 -0.166 0.000 2.389 340 I HA 0.525 4.694 4.170 -0.001 0.000 0.288 340 I C -0.237 175.837 176.117 -0.071 0.000 0.999 340 I CA -0.745 60.497 61.300 -0.098 0.000 1.129 340 I CB 1.479 39.474 38.000 -0.007 0.000 1.288 340 I HN 0.780 nan 8.210 nan 0.000 0.444 341 D N 3.951 124.323 120.400 -0.047 0.000 2.958 341 D HA 0.334 4.973 4.640 -0.001 0.000 0.306 341 D C 0.206 176.556 176.300 0.083 0.000 1.226 341 D CA -0.379 53.608 54.000 -0.022 0.000 1.032 341 D CB 0.777 41.548 40.800 -0.049 0.000 1.400 341 D HN 0.236 nan 8.370 nan 0.000 0.587 342 E N -0.511 119.732 120.200 0.071 0.000 2.340 342 E HA 0.150 4.499 4.350 -0.001 0.000 0.194 342 E C -0.153 176.605 176.600 0.263 0.000 0.996 342 E CA 0.029 56.536 56.400 0.178 0.000 0.869 342 E CB -0.000 29.784 29.700 0.141 0.000 0.835 342 E HN 0.224 nan 8.360 nan 0.000 0.493 343 K N 0.686 121.169 120.400 0.139 0.000 2.600 343 K HA 0.173 4.492 4.320 -0.001 0.000 0.280 343 K C 0.217 176.935 176.600 0.197 0.000 0.971 343 K CA 0.951 57.305 56.287 0.112 0.000 1.053 343 K CB 0.176 32.687 32.500 0.019 0.000 0.856 343 K HN 0.179 nan 8.250 nan 0.000 0.495 344 G N 0.643 109.548 108.800 0.174 0.000 2.655 344 G HA2 0.268 4.228 3.960 -0.001 0.000 0.296 344 G HA3 0.268 4.228 3.960 -0.001 0.000 0.296 344 G C -0.803 174.183 174.900 0.143 0.000 1.485 344 G CA -0.576 44.653 45.100 0.215 0.000 0.869 344 G HN 0.680 nan 8.290 nan 0.000 0.540 345 T N -1.906 112.728 114.554 0.133 0.000 2.326 345 T HA 0.286 4.636 4.350 -0.001 0.000 0.179 345 T C 0.500 175.245 174.700 0.075 0.000 1.021 345 T CA 1.237 63.395 62.100 0.096 0.000 1.223 345 T CB -0.303 68.623 68.868 0.096 0.000 0.968 345 T HN 2.018 nan 8.240 nan 0.000 0.417 346 E N 2.415 122.649 120.200 0.057 0.000 2.271 346 E HA 0.505 4.854 4.350 -0.001 0.000 0.255 346 E C 0.482 177.106 176.600 0.040 0.000 1.177 346 E CA -0.061 56.366 56.400 0.045 0.000 0.946 346 E CB -0.426 29.295 29.700 0.035 0.000 1.009 346 E HN 1.329 nan 8.360 nan 0.000 0.451 358 M N 0.197 119.789 119.600 -0.015 0.000 2.843 358 M HA -0.186 4.294 4.480 -0.001 0.000 0.171 358 M C -0.336 175.960 176.300 -0.007 0.000 0.656 358 M CA 1.344 56.637 55.300 -0.011 0.000 0.629 358 M CB -1.505 31.089 32.600 -0.010 0.000 2.287 358 M HN 0.398 nan 8.290 nan 0.000 0.348 359 S N -0.758 114.939 115.700 -0.005 0.000 2.535 359 S HA 0.547 5.016 4.470 -0.001 0.000 0.272 359 S C -0.063 174.538 174.600 0.001 0.000 1.149 359 S CA -1.220 56.979 58.200 -0.001 0.000 0.888 359 S CB 1.467 64.668 63.200 0.002 0.000 1.110 359 S HN 0.151 nan 8.310 nan 0.000 0.463 360 I N 3.784 124.353 120.570 -0.000 0.000 3.658 360 I HA -0.036 4.134 4.170 -0.001 0.000 0.291 360 I C -1.359 174.760 176.117 0.003 0.000 1.186 360 I CA -0.192 61.107 61.300 -0.001 0.000 1.783 360 I CB -1.638 36.361 38.000 -0.001 0.000 1.387 360 I HN 0.589 nan 8.210 nan 0.000 0.528 361 P HA 0.178 nan 4.420 nan 0.000 0.269 361 P C -2.430 174.864 177.300 -0.010 0.000 1.215 361 P CA -1.150 61.954 63.100 0.006 0.000 0.780 361 P CB -0.187 31.514 31.700 0.001 0.000 0.898 362 P HA 0.130 nan 4.420 nan 0.000 0.271 362 P C -0.366 176.821 177.300 -0.189 0.000 1.216 362 P CA 0.197 63.255 63.100 -0.070 0.000 0.771 362 P CB 0.696 32.389 31.700 -0.013 0.000 0.864 363 E N 1.972 122.043 120.200 -0.216 0.000 2.167 363 E HA 0.327 4.676 4.350 -0.001 0.000 0.284 363 E C -1.080 175.251 176.600 -0.449 0.000 1.016 363 E CA -0.720 55.527 56.400 -0.256 0.000 0.817 363 E CB 0.682 30.264 29.700 -0.198 0.000 1.080 363 E HN 0.126 nan 8.360 nan 0.000 0.397 364 V N 6.050 125.655 119.914 -0.514 0.000 2.325 364 V HA 0.253 4.372 4.120 -0.001 0.000 0.280 364 V C -0.672 175.055 176.094 -0.612 0.000 1.016 364 V CA -0.721 61.133 62.300 -0.743 0.000 0.818 364 V CB 1.128 32.396 31.823 -0.926 0.000 1.019 364 V HN 0.620 nan 8.190 nan 0.000 0.434 365 K N 4.597 124.636 120.400 -0.601 0.000 2.263 365 K HA 0.498 4.817 4.320 -0.001 0.000 0.272 365 K C -0.535 175.801 176.600 -0.439 0.000 1.033 365 K CA -0.259 55.746 56.287 -0.470 0.000 0.884 365 K CB 1.171 33.341 32.500 -0.550 0.000 1.107 365 K HN 0.473 nan 8.250 nan 0.000 0.460 366 F N 3.285 123.142 119.950 -0.155 0.000 2.669 366 F HA 0.059 4.585 4.527 -0.001 0.000 0.353 366 F C 0.555 176.387 175.800 0.052 0.000 1.192 366 F CA -0.598 57.337 58.000 -0.109 0.000 1.317 366 F CB -0.342 38.458 39.000 -0.334 0.000 1.652 366 F HN 0.505 nan 8.300 nan 0.000 0.608 367 N N 1.400 120.072 118.700 -0.047 0.000 2.451 367 N HA 0.124 4.864 4.740 -0.001 0.000 0.264 367 N C -0.584 174.356 175.510 -0.949 0.000 1.167 367 N CA -0.442 52.418 53.050 -0.317 0.000 0.898 367 N CB 0.078 38.341 38.487 -0.373 0.000 1.176 367 N HN 0.509 nan 8.380 nan 0.000 0.507 368 K N -2.774 117.113 120.400 -0.856 0.000 2.642 368 K HA 0.425 4.744 4.320 -0.001 0.000 0.290 368 K C -3.473 173.169 176.600 0.070 0.000 1.006 368 K CA -1.671 54.201 56.287 -0.691 0.000 0.869 368 K CB 0.493 32.874 32.500 -0.198 0.000 1.499 368 K HN -0.273 nan 8.250 nan 0.000 0.403 369 P HA -0.070 nan 4.420 nan 0.000 0.259 369 P C -1.174 176.378 177.300 0.420 0.000 1.163 369 P CA 0.545 63.847 63.100 0.335 0.000 0.760 369 P CB -0.180 31.655 31.700 0.225 0.000 0.762 370 F N 1.806 122.008 119.950 0.420 0.000 2.643 370 F HA 0.749 5.275 4.527 -0.001 0.000 0.314 370 F C -1.520 174.547 175.800 0.446 0.000 1.096 370 F CA -1.533 56.732 58.000 0.442 0.000 0.953 370 F CB 0.793 40.131 39.000 0.563 0.000 1.345 370 F HN -0.030 nan 8.300 nan 0.000 0.468 371 V N 2.518 122.841 119.914 0.682 0.000 2.667 371 V HA 0.708 4.827 4.120 -0.001 0.000 0.308 371 V C -0.660 175.878 176.094 0.741 0.000 1.048 371 V CA -0.676 61.910 62.300 0.477 0.000 0.928 371 V CB 1.408 33.300 31.823 0.116 0.000 1.004 371 V HN 0.867 nan 8.190 nan 0.000 0.444 372 F N 3.045 123.181 119.950 0.310 0.000 2.643 372 F HA 0.935 5.461 4.527 -0.001 0.000 0.314 372 F C -1.327 174.538 175.800 0.107 0.000 1.096 372 F CA -1.526 56.590 58.000 0.194 0.000 0.953 372 F CB 1.940 40.944 39.000 0.007 0.000 1.345 372 F HN 0.530 nan 8.300 nan 0.000 0.468 373 L N 2.536 123.824 121.223 0.108 0.000 2.565 373 L HA 0.650 4.989 4.340 -0.001 0.000 0.261 373 L C -1.962 175.004 176.870 0.159 0.000 0.932 373 L CA -0.674 54.184 54.840 0.029 0.000 0.878 373 L CB 2.076 44.173 42.059 0.063 0.000 1.333 373 L HN 0.900 nan 8.230 nan 0.000 0.409 374 M N 4.525 124.249 119.600 0.208 0.000 2.423 374 M HA 0.578 5.058 4.480 -0.001 0.000 0.335 374 M C -0.730 175.671 176.300 0.169 0.000 1.177 374 M CA -0.157 55.310 55.300 0.277 0.000 1.038 374 M CB 1.688 34.529 32.600 0.402 0.000 1.641 374 M HN 0.352 nan 8.290 nan 0.000 0.455 375 I N 1.222 121.903 120.570 0.186 0.000 2.785 375 I HA 0.331 4.501 4.170 -0.001 0.000 0.302 375 I C -0.339 175.853 176.117 0.125 0.000 1.069 375 I CA -0.631 60.747 61.300 0.130 0.000 1.045 375 I CB 2.042 40.134 38.000 0.153 0.000 1.236 375 I HN 0.551 nan 8.210 nan 0.000 0.429 376 E N 4.197 124.443 120.200 0.076 0.000 2.105 376 E HA 0.046 4.395 4.350 -0.001 0.000 0.285 376 E C 0.663 177.321 176.600 0.096 0.000 1.055 376 E CA -0.284 56.160 56.400 0.072 0.000 0.843 376 E CB 1.141 30.859 29.700 0.030 0.000 1.067 376 E HN 0.483 nan 8.360 nan 0.000 0.398 377 Q N 4.594 124.469 119.800 0.125 0.000 2.124 377 Q HA -0.288 4.051 4.340 -0.001 0.000 0.215 377 Q C 0.945 177.002 176.000 0.096 0.000 1.015 377 Q CA 2.541 58.419 55.803 0.126 0.000 0.890 377 Q CB 0.003 28.824 28.738 0.138 0.000 0.966 377 Q HN 0.556 nan 8.270 nan 0.000 0.412 378 N N -0.875 117.873 118.700 0.079 0.000 2.054 378 N HA -0.113 4.627 4.740 -0.001 0.000 0.193 378 N C 1.865 177.407 175.510 0.054 0.000 1.066 378 N CA 2.397 55.484 53.050 0.062 0.000 0.853 378 N CB -1.416 37.102 38.487 0.051 0.000 1.048 378 N HN 0.588 nan 8.380 nan 0.000 0.431 379 T N -1.441 113.138 114.554 0.042 0.000 2.803 379 T HA -0.058 4.291 4.350 -0.001 0.000 0.269 379 T C 0.662 175.389 174.700 0.045 0.000 1.052 379 T CA 1.478 63.596 62.100 0.029 0.000 1.136 379 T CB -0.065 68.807 68.868 0.006 0.000 0.864 379 T HN 0.140 nan 8.240 nan 0.000 0.467 380 K N 0.264 120.702 120.400 0.063 0.000 3.399 380 K HA -0.088 4.231 4.320 -0.001 0.000 0.298 380 K C -0.121 176.524 176.600 0.075 0.000 1.326 380 K CA 0.663 57.004 56.287 0.090 0.000 0.874 380 K CB -2.234 30.338 32.500 0.120 0.000 1.403 380 K HN 0.523 nan 8.250 nan 0.000 0.492 381 S N 1.726 117.443 115.700 0.029 0.000 2.584 381 S HA 0.340 4.809 4.470 -0.001 0.000 0.273 381 S C -2.318 172.262 174.600 -0.033 0.000 1.311 381 S CA -0.946 57.244 58.200 -0.016 0.000 1.034 381 S CB 0.934 64.109 63.200 -0.041 0.000 0.939 381 S HN 0.073 nan 8.310 nan 0.000 0.513 382 P HA 0.153 nan 4.420 nan 0.000 0.274 382 P C 0.163 177.344 177.300 -0.198 0.000 1.291 382 P CA -0.087 62.936 63.100 -0.129 0.000 0.815 382 P CB 0.554 32.131 31.700 -0.206 0.000 0.897 383 L N 3.651 124.760 121.223 -0.191 0.000 2.127 383 L HA 0.144 4.483 4.340 -0.001 0.000 0.203 383 L C 0.440 176.820 176.870 -0.817 0.000 1.080 383 L CA 1.544 56.135 54.840 -0.414 0.000 0.768 383 L CB 0.038 41.959 42.059 -0.231 0.000 0.924 383 L HN 0.240 nan 8.230 nan 0.000 0.444 384 F N -1.961 117.851 119.950 -0.230 0.000 2.645 384 F HA 0.494 5.021 4.527 -0.001 0.000 0.310 384 F C -0.300 175.241 175.800 -0.430 0.000 1.102 384 F CA -0.677 57.114 58.000 -0.349 0.000 0.952 384 F CB 1.746 40.725 39.000 -0.035 0.000 1.326 384 F HN -0.332 nan 8.300 nan 0.000 0.456 385 M N 1.258 120.521 119.600 -0.561 0.000 2.470 385 M HA 0.854 5.333 4.480 -0.001 0.000 0.285 385 M C -1.165 174.749 176.300 -0.643 0.000 1.213 385 M CA -0.039 54.873 55.300 -0.647 0.000 0.901 385 M CB 2.693 34.872 32.600 -0.702 0.000 1.718 385 M HN 0.805 nan 8.290 nan 0.000 0.469 386 G N 2.333 110.665 108.800 -0.780 0.000 2.506 386 G HA2 0.454 4.414 3.960 -0.001 0.000 0.292 386 G HA3 0.454 4.414 3.960 -0.001 0.000 0.292 386 G C -2.578 172.273 174.900 -0.081 0.000 1.425 386 G CA -0.765 44.098 45.100 -0.394 0.000 0.788 386 G HN 0.784 nan 8.290 nan 0.000 0.490 387 K N -0.186 120.398 120.400 0.305 0.000 2.468 387 K HA 0.651 4.971 4.320 -0.001 0.000 0.252 387 K C -1.572 175.147 176.600 0.199 0.000 0.932 387 K CA -0.665 55.790 56.287 0.281 0.000 0.794 387 K CB 2.577 35.266 32.500 0.315 0.000 1.241 387 K HN 0.367 nan 8.250 nan 0.000 0.428 388 V N 4.996 124.863 119.914 -0.079 0.000 2.350 388 V HA 0.170 4.289 4.120 -0.001 0.000 0.285 388 V C 0.781 176.855 176.094 -0.033 0.000 1.014 388 V CA -0.615 61.588 62.300 -0.162 0.000 0.831 388 V CB 1.095 32.589 31.823 -0.548 0.000 1.000 388 V HN 0.728 nan 8.190 nan 0.000 0.433 389 V N 0.815 120.773 119.914 0.074 0.000 3.661 389 V HA 0.502 4.621 4.120 -0.001 0.000 0.271 389 V C 0.494 176.708 176.094 0.200 0.000 1.315 389 V CA 0.455 62.858 62.300 0.171 0.000 1.072 389 V CB 0.164 32.067 31.823 0.133 0.000 0.830 389 V HN 0.762 nan 8.190 nan 0.000 0.443 390 N N 0.353 119.082 118.700 0.049 0.000 3.261 390 N HA 0.300 5.039 4.740 -0.001 0.000 0.227 390 N C -2.806 172.613 175.510 -0.152 0.000 1.338 390 N CA -0.728 52.304 53.050 -0.030 0.000 0.833 390 N CB 1.632 40.149 38.487 0.050 0.000 1.606 390 N HN -0.090 nan 8.380 nan 0.000 0.649 391 P HA -0.090 nan 4.420 nan 0.000 0.226 391 P C 1.081 178.287 177.300 -0.157 0.000 1.146 391 P CA 1.523 64.454 63.100 -0.282 0.000 0.773 391 P CB 0.353 31.792 31.700 -0.435 0.000 0.772 392 T N -5.461 109.024 114.554 -0.116 0.000 2.953 392 T HA -0.021 4.328 4.350 -0.001 0.000 0.247 392 T C 1.270 175.950 174.700 -0.032 0.000 1.029 392 T CA -0.090 61.975 62.100 -0.057 0.000 1.144 392 T CB -0.801 68.050 68.868 -0.029 0.000 0.870 392 T HN 0.040 nan 8.240 nan 0.000 0.446 393 Q N 0.000 119.788 119.800 -0.020 0.000 2.315 393 Q HA 0.000 4.339 4.340 -0.001 0.000 0.214 393 Q CA 0.000 55.802 55.803 -0.001 0.000 1.022 393 Q CB 0.000 28.746 28.738 0.014 0.000 1.108 393 Q HN 0.000 nan 8.270 nan 0.000 0.481