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 8api_1_A DATA FIRST_RESID 19 DATA SEQUENCE DHPTFNKITP NLAEFAFSLY RQLAHQSNST NIFFSPVSIA TAFAMLSLGT DATA SEQUENCE KADTHDEILE GLNFNLTEIP EAQIHEGFQE LLRTLNQPDS QLQLTTGNGL DATA SEQUENCE FLSEGLKLVD KFLEDVKKLY HSEAFTVNFG DTEEAKKQIN DYVEKGTQGK DATA SEQUENCE IVDLVKELDR DTVFALVNYI FFKGKWERPF EVKDTEEEDF HVDQVTTVKV DATA SEQUENCE PMMKRLGMFN IQHCKKLSSW VLLMKYLGNA TAIFFLPDEG KLQHLENELT DATA SEQUENCE HDIITKFLEN EDRRSASLHL PKLSITGTYD LKSVLGQLGI TKVFSNGADL DATA SEQUENCE SGVTEEAPLK LSKAVHKAVL TIDEKGTEAA GAMFLEAIPM 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 19 D HA 0.000 nan 4.640 nan 0.000 0.175 19 D C 0.000 176.323 176.300 0.038 0.000 2.045 19 D CA 0.000 54.001 54.000 0.001 0.000 0.868 19 D CB 0.000 40.803 40.800 0.005 0.000 0.688 20 H N 0.272 119.288 119.070 -0.091 0.000 2.965 20 H HA 0.577 5.134 4.556 0.001 0.000 0.220 20 H C -1.975 173.232 175.328 -0.201 0.000 1.548 20 H CA -0.897 55.089 56.048 -0.104 0.000 1.658 20 H CB -0.335 29.383 29.762 -0.074 0.000 1.509 20 H HN 0.015 nan 8.280 nan 0.000 0.930 21 P HA 0.062 nan 4.420 nan 0.000 0.264 21 P C -0.015 176.624 177.300 -1.102 0.000 1.229 21 P CA 0.468 63.166 63.100 -0.672 0.000 0.780 21 P CB 0.302 31.642 31.700 -0.600 0.000 0.808 22 T N 1.619 115.695 114.554 -0.797 0.000 3.067 22 T HA -0.033 4.318 4.350 0.001 0.000 0.261 22 T C 1.142 175.700 174.700 -0.237 0.000 1.110 22 T CA 0.762 62.656 62.100 -0.344 0.000 1.113 22 T CB -0.665 68.134 68.868 -0.114 0.000 0.917 22 T HN 0.364 nan 8.240 nan 0.000 0.499 23 F N 3.136 123.075 119.950 -0.019 0.000 2.451 23 F HA 0.060 4.588 4.527 0.001 0.000 0.299 23 F C 1.670 177.435 175.800 -0.058 0.000 1.101 23 F CA 0.279 58.245 58.000 -0.057 0.000 1.436 23 F CB -1.475 37.488 39.000 -0.061 0.000 1.074 23 F HN 0.202 nan 8.300 nan 0.000 0.553 24 N N 0.748 119.469 118.700 0.035 0.000 2.463 24 N HA -0.079 4.662 4.740 0.001 0.000 0.181 24 N C 1.325 176.826 175.510 -0.014 0.000 1.078 24 N CA 0.458 53.538 53.050 0.051 0.000 0.902 24 N CB -0.320 38.188 38.487 0.035 0.000 0.970 24 N HN 0.246 nan 8.380 nan 0.000 0.451 25 K N 0.871 121.252 120.400 -0.032 0.000 2.209 25 K HA 0.020 4.340 4.320 0.001 0.000 0.204 25 K C 1.575 178.175 176.600 0.000 0.000 1.048 25 K CA 1.179 57.458 56.287 -0.013 0.000 0.940 25 K CB -0.054 32.445 32.500 -0.001 0.000 0.729 25 K HN 0.589 nan 8.250 nan 0.000 0.451 26 I N -4.702 115.871 120.570 0.005 0.000 4.035 26 I HA 0.086 4.256 4.170 0.001 0.000 0.321 26 I C 1.408 177.452 176.117 -0.122 0.000 1.289 26 I CA 0.076 61.372 61.300 -0.005 0.000 1.236 26 I CB -0.081 37.951 38.000 0.054 0.000 1.076 26 I HN -0.165 nan 8.210 nan 0.000 0.418 27 T N 3.406 117.907 114.554 -0.088 0.000 2.624 27 T HA -0.064 4.287 4.350 0.001 0.000 0.268 27 T C -0.408 174.151 174.700 -0.234 0.000 1.041 27 T CA 2.629 64.670 62.100 -0.098 0.000 1.159 27 T CB -1.106 67.766 68.868 0.007 0.000 0.863 27 T HN 0.416 nan 8.240 nan 0.000 0.434 28 P HA 0.034 nan 4.420 nan 0.000 0.229 28 P C 1.005 178.131 177.300 -0.289 0.000 1.160 28 P CA 0.764 63.482 63.100 -0.637 0.000 0.777 28 P CB -0.083 31.186 31.700 -0.718 0.000 0.814 29 N N 0.099 118.616 118.700 -0.305 0.000 2.171 29 N HA -0.009 4.731 4.740 0.001 0.000 0.184 29 N C 1.991 177.348 175.510 -0.254 0.000 1.021 29 N CA 0.772 53.572 53.050 -0.417 0.000 0.854 29 N CB -0.462 37.483 38.487 -0.903 0.000 0.994 29 N HN 0.193 nan 8.380 nan 0.000 0.426 30 L N 1.220 122.344 121.223 -0.164 0.000 2.012 30 L HA -0.180 4.161 4.340 0.001 0.000 0.210 30 L C 2.571 179.529 176.870 0.147 0.000 1.073 30 L CA 1.249 56.112 54.840 0.039 0.000 0.748 30 L CB -0.518 41.552 42.059 0.018 0.000 0.891 30 L HN 0.139 nan 8.230 nan 0.000 0.431 31 A N -0.405 122.469 122.820 0.090 0.000 1.877 31 A HA -0.243 4.078 4.320 0.001 0.000 0.216 31 A C 2.097 179.923 177.584 0.404 0.000 1.186 31 A CA 1.724 53.892 52.037 0.218 0.000 0.620 31 A CB -0.493 18.755 19.000 0.413 0.000 0.822 31 A HN 0.319 nan 8.150 nan 0.000 0.443 32 E N -1.208 119.202 120.200 0.350 0.000 2.409 32 E HA -0.074 4.277 4.350 0.001 0.000 0.198 32 E C 1.316 178.092 176.600 0.294 0.000 1.024 32 E CA 0.547 57.163 56.400 0.359 0.000 0.861 32 E CB -0.370 29.402 29.700 0.121 0.000 0.788 32 E HN 0.639 nan 8.360 nan 0.000 0.521 33 F N -0.000 120.006 119.950 0.093 0.000 2.149 33 F HA 0.116 4.644 4.527 0.001 0.000 0.294 33 F C 1.938 177.785 175.800 0.077 0.000 1.095 33 F CA 1.273 59.304 58.000 0.052 0.000 1.276 33 F CB -0.751 38.269 39.000 0.032 0.000 1.023 33 F HN 0.034 nan 8.300 nan 0.000 0.480 34 A N 0.439 123.243 122.820 -0.026 0.000 1.883 34 A HA -0.193 4.127 4.320 0.001 0.000 0.217 34 A C 2.120 179.625 177.584 -0.132 0.000 1.186 34 A CA 1.878 53.818 52.037 -0.161 0.000 0.624 34 A CB -1.726 17.165 19.000 -0.181 0.000 0.822 34 A HN 0.427 nan 8.150 nan 0.000 0.444 35 F N -0.012 119.944 119.950 0.010 0.000 2.236 35 F HA -0.144 4.384 4.527 0.001 0.000 0.302 35 F C 2.833 178.645 175.800 0.021 0.000 1.073 35 F CA 1.647 59.654 58.000 0.012 0.000 1.336 35 F CB -0.228 38.764 39.000 -0.014 0.000 1.040 35 F HN 0.274 nan 8.300 nan 0.000 0.507 36 S N -1.020 114.719 115.700 0.066 0.000 2.497 36 S HA 0.053 4.524 4.470 0.001 0.000 0.221 36 S C 1.806 176.315 174.600 -0.152 0.000 1.037 36 S CA -0.053 58.150 58.200 0.005 0.000 0.920 36 S CB -0.265 62.937 63.200 0.004 0.000 0.800 36 S HN 0.229 nan 8.310 nan 0.000 0.505 37 L N 1.175 122.174 121.223 -0.373 0.000 2.072 37 L HA 0.099 4.440 4.340 0.001 0.000 0.205 37 L C 1.926 178.514 176.870 -0.470 0.000 1.079 37 L CA 1.937 56.439 54.840 -0.564 0.000 0.752 37 L CB -1.034 40.401 42.059 -1.039 0.000 0.906 37 L HN 0.511 nan 8.230 nan 0.000 0.436 38 Y N 0.595 120.664 120.300 -0.386 0.000 2.114 38 Y HA -0.313 4.237 4.550 0.001 0.000 0.282 38 Y C 2.681 178.516 175.900 -0.108 0.000 1.165 38 Y CA 2.122 60.130 58.100 -0.154 0.000 1.148 38 Y CB -0.266 38.256 38.460 0.104 0.000 0.972 38 Y HN 0.132 nan 8.280 nan 0.000 0.504 39 R N -0.286 120.236 120.500 0.037 0.000 2.139 39 R HA -0.203 4.138 4.340 0.001 0.000 0.243 39 R C 2.222 178.446 176.300 -0.127 0.000 1.145 39 R CA 1.619 57.727 56.100 0.014 0.000 0.976 39 R CB -0.211 30.142 30.300 0.088 0.000 0.866 39 R HN 0.477 nan 8.270 nan 0.000 0.449 40 Q N 0.352 120.042 119.800 -0.184 0.000 2.123 40 Q HA -0.059 4.282 4.340 0.001 0.000 0.199 40 Q C 2.222 178.109 176.000 -0.189 0.000 0.966 40 Q CA 1.052 56.760 55.803 -0.158 0.000 0.845 40 Q CB -0.066 28.551 28.738 -0.201 0.000 0.907 40 Q HN 0.387 nan 8.270 nan 0.000 0.439 41 L N 0.209 121.223 121.223 -0.347 0.000 2.275 41 L HA -0.113 4.228 4.340 0.001 0.000 0.215 41 L C 2.303 179.000 176.870 -0.287 0.000 1.119 41 L CA 0.873 55.498 54.840 -0.357 0.000 0.790 41 L CB -0.447 41.301 42.059 -0.518 0.000 0.919 41 L HN 0.097 nan 8.230 nan 0.000 0.443 42 A N -1.110 121.496 122.820 -0.358 0.000 1.898 42 A HA -0.229 4.092 4.320 0.001 0.000 0.214 42 A C 2.281 179.808 177.584 -0.094 0.000 1.183 42 A CA 1.148 53.039 52.037 -0.243 0.000 0.622 42 A CB -0.770 18.099 19.000 -0.219 0.000 0.824 42 A HN 0.467 nan 8.150 nan 0.000 0.444 43 H N -0.439 118.551 119.070 -0.132 0.000 2.456 43 H HA -0.115 4.442 4.556 0.002 0.000 0.296 43 H C 2.059 177.351 175.328 -0.061 0.000 1.079 43 H CA 1.759 57.762 56.048 -0.075 0.000 1.322 43 H CB -0.004 29.715 29.762 -0.072 0.000 1.388 43 H HN 0.683 nan 8.280 nan 0.000 0.538 44 Q N 0.498 120.241 119.800 -0.095 0.000 2.079 44 Q HA -0.085 4.255 4.340 0.001 0.000 0.200 44 Q C 0.005 175.933 176.000 -0.120 0.000 0.974 44 Q CA 1.196 56.943 55.803 -0.093 0.000 0.840 44 Q CB 0.270 28.979 28.738 -0.048 0.000 0.898 44 Q HN 0.280 nan 8.270 nan 0.000 0.430 45 S N -0.525 115.116 115.700 -0.099 0.000 2.590 45 S HA 0.109 4.580 4.470 0.001 0.000 0.286 45 S C -0.213 174.365 174.600 -0.036 0.000 1.147 45 S CA -0.622 57.541 58.200 -0.062 0.000 0.963 45 S CB 0.399 63.588 63.200 -0.019 0.000 1.124 45 S HN 0.536 nan 8.310 nan 0.000 0.458 46 N N 2.667 121.350 118.700 -0.028 0.000 2.515 46 N HA -0.027 4.713 4.740 0.001 0.000 0.185 46 N C 0.326 175.860 175.510 0.039 0.000 1.109 46 N CA 0.348 53.402 53.050 0.006 0.000 0.903 46 N CB 0.053 38.547 38.487 0.012 0.000 0.969 46 N HN 0.389 nan 8.380 nan 0.000 0.450 47 S N -0.244 115.475 115.700 0.032 0.000 2.664 47 S HA 0.186 4.657 4.470 0.001 0.000 0.245 47 S C -0.098 174.534 174.600 0.054 0.000 1.019 47 S CA -0.515 57.713 58.200 0.047 0.000 0.996 47 S CB 0.711 63.930 63.200 0.032 0.000 0.878 47 S HN 0.251 nan 8.310 nan 0.000 0.493 48 T N 2.476 117.070 114.554 0.066 0.000 2.930 48 T HA 0.420 4.771 4.350 0.001 0.000 0.290 48 T C -0.535 174.232 174.700 0.112 0.000 1.052 48 T CA -0.873 61.274 62.100 0.077 0.000 1.017 48 T CB 0.985 69.901 68.868 0.080 0.000 1.137 48 T HN 0.035 nan 8.240 nan 0.000 0.511 49 N N 1.063 119.832 118.700 0.116 0.000 2.488 49 N HA 0.435 5.176 4.740 0.001 0.000 0.274 49 N C -0.733 174.921 175.510 0.239 0.000 1.111 49 N CA -0.281 52.867 53.050 0.162 0.000 0.974 49 N CB 0.414 38.974 38.487 0.122 0.000 1.089 49 N HN 0.458 nan 8.380 nan 0.000 0.465 50 I N 1.954 122.708 120.570 0.307 0.000 2.354 50 I HA 0.381 4.551 4.170 0.001 0.000 0.292 50 I C -0.937 175.505 176.117 0.541 0.000 0.989 50 I CA -0.691 60.861 61.300 0.420 0.000 1.188 50 I CB 0.743 38.947 38.000 0.341 0.000 1.342 50 I HN 0.335 nan 8.210 nan 0.000 0.457 51 F N 9.078 129.296 119.950 0.447 0.000 2.617 51 F HA 0.561 5.089 4.527 0.002 0.000 0.325 51 F C -1.179 174.937 175.800 0.528 0.000 1.179 51 F CA -1.091 57.112 58.000 0.338 0.000 0.965 51 F CB 1.202 40.318 39.000 0.194 0.000 1.232 51 F HN 0.320 nan 8.300 nan 0.000 0.461 52 F N 1.977 121.652 119.950 -0.458 0.000 2.706 52 F HA 0.833 5.360 4.527 0.001 0.000 0.328 52 F C -1.101 174.502 175.800 -0.328 0.000 1.123 52 F CA -1.614 56.287 58.000 -0.165 0.000 0.978 52 F CB 1.383 40.476 39.000 0.156 0.000 1.404 52 F HN 0.253 nan 8.300 nan 0.000 0.497 53 S N 0.866 116.758 115.700 0.319 0.000 2.707 53 S HA 0.510 4.981 4.470 0.001 0.000 0.312 53 S C -2.352 172.379 174.600 0.217 0.000 1.116 53 S CA -1.464 56.779 58.200 0.071 0.000 1.078 53 S CB 1.296 64.612 63.200 0.193 0.000 0.997 53 S HN 0.442 nan 8.310 nan 0.000 0.477 54 P HA -0.059 nan 4.420 nan 0.000 0.217 54 P C 1.445 178.925 177.300 0.300 0.000 1.150 54 P CA 0.636 63.937 63.100 0.334 0.000 0.832 54 P CB 0.170 31.996 31.700 0.209 0.000 0.787 55 V N -0.482 119.546 119.914 0.191 0.000 2.453 55 V HA -0.178 3.943 4.120 0.001 0.000 0.247 55 V C 2.590 178.825 176.094 0.235 0.000 1.048 55 V CA 2.338 64.759 62.300 0.201 0.000 1.049 55 V CB -1.275 30.624 31.823 0.127 0.000 0.672 55 V HN 0.223 nan 8.190 nan 0.000 0.457 56 S N -0.578 115.250 115.700 0.213 0.000 2.387 56 S HA -0.059 4.412 4.470 0.001 0.000 0.226 56 S C 1.932 176.642 174.600 0.183 0.000 1.026 56 S CA 1.171 59.504 58.200 0.222 0.000 0.972 56 S CB -0.249 63.139 63.200 0.313 0.000 0.814 56 S HN 0.504 nan 8.310 nan 0.000 0.477 57 I N 1.449 122.088 120.570 0.116 0.000 2.252 57 I HA -0.121 4.050 4.170 0.001 0.000 0.245 57 I C 2.747 179.025 176.117 0.267 0.000 1.102 57 I CA 1.068 62.454 61.300 0.143 0.000 1.385 57 I CB -0.430 37.639 38.000 0.114 0.000 1.064 57 I HN 0.393 nan 8.210 nan 0.000 0.414 58 A N 0.578 123.548 122.820 0.249 0.000 1.873 58 A HA -0.183 4.137 4.320 0.001 0.000 0.215 58 A C 2.334 180.012 177.584 0.157 0.000 1.186 58 A CA 2.273 54.408 52.037 0.164 0.000 0.616 58 A CB -1.120 17.994 19.000 0.190 0.000 0.823 58 A HN 0.434 nan 8.150 nan 0.000 0.442 59 T N 0.161 114.838 114.554 0.205 0.000 2.881 59 T HA 0.060 4.411 4.350 0.001 0.000 0.270 59 T C 1.976 176.565 174.700 -0.185 0.000 1.068 59 T CA 1.233 63.346 62.100 0.023 0.000 1.131 59 T CB -0.364 68.627 68.868 0.206 0.000 0.871 59 T HN 0.552 nan 8.240 nan 0.000 0.479 60 A N 0.849 123.635 122.820 -0.057 0.000 1.930 60 A HA 0.153 4.474 4.320 0.001 0.000 0.217 60 A C 1.813 179.201 177.584 -0.326 0.000 1.175 60 A CA 0.847 52.775 52.037 -0.181 0.000 0.627 60 A CB -0.797 18.139 19.000 -0.106 0.000 0.815 60 A HN 0.476 nan 8.150 nan 0.000 0.443 61 F N -0.492 119.364 119.950 -0.157 0.000 2.664 61 F HA 0.211 4.739 4.527 0.001 0.000 0.296 61 F C 2.469 178.135 175.800 -0.224 0.000 1.125 61 F CA 0.413 58.317 58.000 -0.160 0.000 1.444 61 F CB 0.026 38.947 39.000 -0.131 0.000 1.114 61 F HN 0.263 nan 8.300 nan 0.000 0.576 62 A N 0.780 123.471 122.820 -0.216 0.000 1.840 62 A HA -0.162 4.159 4.320 0.001 0.000 0.214 62 A C 2.163 179.513 177.584 -0.389 0.000 1.198 62 A CA 1.671 53.478 52.037 -0.382 0.000 0.608 62 A CB -0.782 17.710 19.000 -0.847 0.000 0.839 62 A HN 0.426 nan 8.150 nan 0.000 0.443 63 M N -1.515 117.603 119.600 -0.803 0.000 2.562 63 M HA 0.164 4.644 4.480 0.001 0.000 0.257 63 M C 1.678 177.807 176.300 -0.284 0.000 1.099 63 M CA 1.203 55.967 55.300 -0.894 0.000 1.099 63 M CB -0.285 31.514 32.600 -1.335 0.000 1.427 63 M HN 0.199 nan 8.290 nan 0.000 0.489 64 L N 1.457 122.539 121.223 -0.234 0.000 2.109 64 L HA -0.045 4.296 4.340 0.001 0.000 0.207 64 L C 2.690 179.558 176.870 -0.004 0.000 1.086 64 L CA 2.081 56.863 54.840 -0.097 0.000 0.760 64 L CB -0.636 41.281 42.059 -0.237 0.000 0.910 64 L HN 0.608 nan 8.230 nan 0.000 0.437 65 S N -1.045 114.672 115.700 0.028 0.000 2.465 65 S HA -0.173 4.297 4.470 0.001 0.000 0.241 65 S C 1.727 176.474 174.600 0.245 0.000 1.000 65 S CA 0.937 59.235 58.200 0.163 0.000 0.964 65 S CB -0.827 62.453 63.200 0.133 0.000 0.763 65 S HN 0.326 nan 8.310 nan 0.000 0.512 66 L N 1.616 122.924 121.223 0.142 0.000 2.675 66 L HA 0.415 4.756 4.340 0.001 0.000 0.239 66 L C 1.363 178.301 176.870 0.113 0.000 1.151 66 L CA 0.620 55.496 54.840 0.060 0.000 0.905 66 L CB -0.383 41.659 42.059 -0.028 0.000 1.057 66 L HN 0.490 nan 8.230 nan 0.000 0.435 67 G N -2.064 106.711 108.800 -0.042 0.000 4.517 67 G HA2 0.120 4.081 3.960 0.001 0.000 0.258 67 G HA3 0.120 4.081 3.960 0.001 0.000 0.258 67 G C -0.051 174.685 174.900 -0.274 0.000 1.038 67 G CA 0.204 45.105 45.100 -0.332 0.000 0.810 67 G HN 0.295 nan 8.290 nan 0.000 0.383 68 T N 0.094 114.577 114.554 -0.119 0.000 2.902 68 T HA 0.678 5.028 4.350 0.001 0.000 0.283 68 T C -0.326 174.320 174.700 -0.090 0.000 1.009 68 T CA -0.506 61.554 62.100 -0.067 0.000 1.051 68 T CB 2.982 71.879 68.868 0.048 0.000 0.999 68 T HN 0.187 nan 8.240 nan 0.000 0.474 69 K N 0.279 120.630 120.400 -0.081 0.000 2.346 69 K HA 0.719 5.039 4.320 0.001 0.000 0.238 69 K C 0.536 177.128 176.600 -0.015 0.000 1.039 69 K CA -0.033 56.188 56.287 -0.110 0.000 0.861 69 K CB 1.277 33.709 32.500 -0.114 0.000 1.278 69 K HN 0.868 nan 8.250 nan 0.000 0.460 70 A N 1.085 123.896 122.820 -0.015 0.000 5.584 70 A HA -0.334 3.987 4.320 0.001 0.000 0.303 70 A C 0.934 178.565 177.584 0.079 0.000 1.923 70 A CA 1.636 53.690 52.037 0.028 0.000 0.717 70 A CB -2.133 16.871 19.000 0.007 0.000 1.281 70 A HN 0.976 nan 8.150 nan 0.000 0.379 71 D N -0.664 119.765 120.400 0.047 0.000 2.190 71 D HA -0.059 4.582 4.640 0.001 0.000 0.200 71 D C 2.192 178.520 176.300 0.048 0.000 0.992 71 D CA 2.723 56.750 54.000 0.044 0.000 0.854 71 D CB -0.283 40.532 40.800 0.025 0.000 0.936 71 D HN 0.967 nan 8.370 nan 0.000 0.462 72 T N -2.954 111.630 114.554 0.049 0.000 2.978 72 T HA -0.099 4.251 4.350 0.001 0.000 0.262 72 T C 1.860 176.594 174.700 0.057 0.000 1.063 72 T CA 1.045 63.163 62.100 0.030 0.000 1.140 72 T CB -0.392 68.478 68.868 0.003 0.000 0.886 72 T HN 0.182 nan 8.240 nan 0.000 0.470 73 H N 1.756 120.814 119.070 -0.020 0.000 2.352 73 H HA -0.035 4.521 4.556 0.001 0.000 0.299 73 H C 1.637 176.967 175.328 0.004 0.000 1.097 73 H CA 2.078 58.121 56.048 -0.009 0.000 1.311 73 H CB -0.623 29.135 29.762 -0.006 0.000 1.377 73 H HN 0.317 nan 8.280 nan 0.000 0.504 74 D N -0.064 120.361 120.400 0.042 0.000 2.178 74 D HA -0.100 4.541 4.640 0.001 0.000 0.202 74 D C 1.977 178.236 176.300 -0.068 0.000 0.974 74 D CA 1.167 55.137 54.000 -0.050 0.000 0.841 74 D CB -0.078 40.750 40.800 0.047 0.000 0.953 74 D HN 0.601 nan 8.370 nan 0.000 0.478 75 E N -0.040 120.142 120.200 -0.029 0.000 2.153 75 E HA -0.120 4.231 4.350 0.001 0.000 0.194 75 E C 2.124 178.700 176.600 -0.040 0.000 0.988 75 E CA 0.473 56.860 56.400 -0.021 0.000 0.811 75 E CB 0.032 29.729 29.700 -0.004 0.000 0.746 75 E HN 0.366 nan 8.360 nan 0.000 0.466 76 I N 0.417 120.947 120.570 -0.067 0.000 2.252 76 I HA -0.243 3.927 4.170 0.001 0.000 0.245 76 I C 2.188 178.258 176.117 -0.078 0.000 1.102 76 I CA 0.667 61.932 61.300 -0.059 0.000 1.385 76 I CB 0.003 37.987 38.000 -0.027 0.000 1.064 76 I HN 0.105 nan 8.210 nan 0.000 0.414 77 L N 0.434 121.574 121.223 -0.138 0.000 2.131 77 L HA -0.117 4.223 4.340 0.001 0.000 0.206 77 L C 2.329 179.250 176.870 0.086 0.000 1.087 77 L CA 1.561 56.329 54.840 -0.120 0.000 0.767 77 L CB -0.626 41.254 42.059 -0.298 0.000 0.917 77 L HN 0.108 nan 8.230 nan 0.000 0.441 78 E N -0.414 119.797 120.200 0.018 0.000 2.021 78 E HA -0.206 4.145 4.350 0.001 0.000 0.200 78 E C 2.161 178.802 176.600 0.068 0.000 1.015 78 E CA 1.744 58.174 56.400 0.051 0.000 0.824 78 E CB -0.809 28.900 29.700 0.015 0.000 0.762 78 E HN 0.395 nan 8.360 nan 0.000 0.454 79 G N 0.029 108.853 108.800 0.040 0.000 2.448 79 G HA2 -0.217 3.744 3.960 0.001 0.000 0.219 79 G HA3 -0.217 3.744 3.960 0.001 0.000 0.219 79 G C 1.466 176.422 174.900 0.094 0.000 1.127 79 G CA 0.742 45.877 45.100 0.058 0.000 0.766 79 G HN 0.277 nan 8.290 nan 0.000 0.552 80 L N -0.555 120.695 121.223 0.045 0.000 2.395 80 L HA 0.113 4.454 4.340 0.001 0.000 0.218 80 L C 0.795 177.664 176.870 -0.000 0.000 1.130 80 L CA 0.290 55.100 54.840 -0.049 0.000 0.826 80 L CB -0.172 42.006 42.059 0.198 0.000 0.941 80 L HN 0.322 nan 8.230 nan 0.000 0.451 81 N N -0.872 117.851 118.700 0.038 0.000 3.113 81 N HA -0.137 4.604 4.740 0.001 0.000 0.246 81 N C -0.889 174.435 175.510 -0.310 0.000 1.134 81 N CA 0.033 53.026 53.050 -0.095 0.000 0.704 81 N CB -1.188 37.238 38.487 -0.102 0.000 1.084 81 N HN 0.063 nan 8.380 nan 0.000 0.558 82 F N 0.984 120.925 119.950 -0.014 0.000 2.427 82 F HA 0.342 4.869 4.527 0.000 0.000 0.346 82 F C 0.837 176.628 175.800 -0.015 0.000 1.120 82 F CA -0.710 57.280 58.000 -0.017 0.000 1.033 82 F CB 1.095 40.077 39.000 -0.030 0.000 1.126 82 F HN -0.079 nan 8.300 nan 0.000 0.462 83 N N 3.562 122.338 118.700 0.125 0.000 2.645 83 N HA 0.299 5.040 4.740 0.001 0.000 0.233 83 N C 0.816 176.380 175.510 0.090 0.000 1.058 83 N CA -0.018 53.080 53.050 0.079 0.000 0.942 83 N CB 0.514 39.023 38.487 0.037 0.000 1.210 83 N HN 0.647 nan 8.380 nan 0.000 0.512 84 L N 0.926 122.202 121.223 0.089 0.000 2.131 84 L HA -0.179 4.161 4.340 0.001 0.000 0.210 84 L C 2.235 179.144 176.870 0.064 0.000 1.092 84 L CA 1.232 56.120 54.840 0.080 0.000 0.759 84 L CB -0.590 41.509 42.059 0.067 0.000 0.903 84 L HN 0.622 nan 8.230 nan 0.000 0.435 85 T N -2.578 112.008 114.554 0.052 0.000 2.622 85 T HA -0.255 4.096 4.350 0.001 0.000 0.266 85 T C 1.574 176.298 174.700 0.040 0.000 1.047 85 T CA 1.548 63.672 62.100 0.041 0.000 1.159 85 T CB -0.433 68.455 68.868 0.032 0.000 0.863 85 T HN 0.415 nan 8.240 nan 0.000 0.422 86 E N 0.645 120.870 120.200 0.042 0.000 2.285 86 E HA 0.263 4.614 4.350 0.001 0.000 0.194 86 E C 0.618 177.247 176.600 0.048 0.000 0.997 86 E CA 0.274 56.696 56.400 0.037 0.000 0.845 86 E CB 0.215 29.933 29.700 0.030 0.000 0.782 86 E HN 0.545 nan 8.360 nan 0.000 0.491 87 I N 1.284 121.894 120.570 0.067 0.000 2.468 87 I HA 0.243 4.413 4.170 0.001 0.000 0.285 87 I C -2.750 173.412 176.117 0.075 0.000 1.039 87 I CA -3.001 58.346 61.300 0.078 0.000 1.074 87 I CB 1.917 39.985 38.000 0.113 0.000 1.228 87 I HN -0.290 nan 8.210 nan 0.000 0.436 88 P HA -0.045 nan 4.420 nan 0.000 0.258 88 P C 0.448 177.790 177.300 0.070 0.000 1.172 88 P CA 0.469 63.607 63.100 0.062 0.000 0.762 88 P CB 0.511 32.242 31.700 0.053 0.000 0.764 89 E N 4.318 124.568 120.200 0.084 0.000 2.085 89 E HA -0.266 4.084 4.350 0.001 0.000 0.194 89 E C 1.710 178.401 176.600 0.151 0.000 0.994 89 E CA 1.502 57.962 56.400 0.100 0.000 0.801 89 E CB -0.220 29.593 29.700 0.189 0.000 0.743 89 E HN 0.470 nan 8.360 nan 0.000 0.453 90 A N 0.956 123.863 122.820 0.146 0.000 1.986 90 A HA -0.241 4.080 4.320 0.001 0.000 0.220 90 A C 2.107 179.764 177.584 0.122 0.000 1.171 90 A CA 1.603 53.725 52.037 0.142 0.000 0.640 90 A CB -0.463 18.585 19.000 0.080 0.000 0.811 90 A HN 0.361 nan 8.150 nan 0.000 0.451 91 Q N -0.917 118.935 119.800 0.087 0.000 2.212 91 Q HA 0.025 4.365 4.340 0.001 0.000 0.199 91 Q C 2.045 178.085 176.000 0.067 0.000 0.950 91 Q CA 0.730 56.575 55.803 0.069 0.000 0.863 91 Q CB -0.107 28.666 28.738 0.058 0.000 0.944 91 Q HN 0.767 nan 8.270 nan 0.000 0.465 92 I N 0.296 120.881 120.570 0.025 0.000 2.208 92 I HA -0.323 3.848 4.170 0.001 0.000 0.245 92 I C 2.152 178.251 176.117 -0.031 0.000 1.097 92 I CA 1.167 62.430 61.300 -0.062 0.000 1.363 92 I CB -0.364 37.424 38.000 -0.354 0.000 1.051 92 I HN 0.295 nan 8.210 nan 0.000 0.413 93 H N 0.093 119.197 119.070 0.057 0.000 2.428 93 H HA -0.108 4.448 4.556 0.001 0.000 0.296 93 H C 2.057 177.375 175.328 -0.017 0.000 1.062 93 H CA 1.089 57.148 56.048 0.017 0.000 1.350 93 H CB 0.014 29.774 29.762 -0.004 0.000 1.403 93 H HN 0.433 nan 8.280 nan 0.000 0.533 94 E N 0.141 120.412 120.200 0.119 0.000 2.110 94 E HA -0.104 4.247 4.350 0.001 0.000 0.193 94 E C 2.373 179.029 176.600 0.093 0.000 0.988 94 E CA 0.697 57.140 56.400 0.072 0.000 0.804 94 E CB -0.024 29.715 29.700 0.064 0.000 0.745 94 E HN 0.471 nan 8.360 nan 0.000 0.458 95 G N -0.012 108.857 108.800 0.116 0.000 2.418 95 G HA2 -0.243 3.718 3.960 0.001 0.000 0.217 95 G HA3 -0.243 3.718 3.960 0.001 0.000 0.217 95 G C 1.265 176.244 174.900 0.131 0.000 1.158 95 G CA 0.300 45.467 45.100 0.111 0.000 0.771 95 G HN 0.204 nan 8.290 nan 0.000 0.545 96 F N 0.578 120.532 119.950 0.007 0.000 2.259 96 F HA 0.021 4.548 4.527 0.001 0.000 0.298 96 F C 2.891 178.649 175.800 -0.070 0.000 1.088 96 F CA 1.470 59.464 58.000 -0.011 0.000 1.358 96 F CB -0.012 38.943 39.000 -0.075 0.000 1.040 96 F HN 0.159 nan 8.300 nan 0.000 0.505 97 Q N 0.233 120.067 119.800 0.057 0.000 2.181 97 Q HA -0.219 4.122 4.340 0.001 0.000 0.205 97 Q C 2.009 178.129 176.000 0.199 0.000 0.980 97 Q CA 1.396 57.195 55.803 -0.008 0.000 0.862 97 Q CB -0.008 28.699 28.738 -0.052 0.000 0.905 97 Q HN 0.310 nan 8.270 nan 0.000 0.429 98 E N 0.424 120.746 120.200 0.203 0.000 2.107 98 E HA -0.135 4.215 4.350 0.001 0.000 0.191 98 E C 2.043 178.762 176.600 0.199 0.000 0.982 98 E CA 0.505 57.076 56.400 0.285 0.000 0.809 98 E CB -0.166 29.774 29.700 0.399 0.000 0.756 98 E HN 0.343 nan 8.360 nan 0.000 0.459 99 L N 0.743 122.044 121.223 0.130 0.000 2.017 99 L HA -0.151 4.190 4.340 0.001 0.000 0.208 99 L C 2.329 179.146 176.870 -0.087 0.000 1.073 99 L CA 1.137 55.899 54.840 -0.131 0.000 0.745 99 L CB -0.291 41.701 42.059 -0.111 0.000 0.894 99 L HN 0.070 nan 8.230 nan 0.000 0.432 100 L N -0.779 120.496 121.223 0.087 0.000 1.970 100 L HA -0.276 4.064 4.340 0.001 0.000 0.212 100 L C 2.800 179.698 176.870 0.047 0.000 1.071 100 L CA 1.542 56.463 54.840 0.134 0.000 0.751 100 L CB -0.755 41.491 42.059 0.311 0.000 0.889 100 L HN 0.269 nan 8.230 nan 0.000 0.432 101 R N 0.173 120.714 120.500 0.068 0.000 2.159 101 R HA -0.200 4.140 4.340 0.001 0.000 0.249 101 R C 2.204 178.473 176.300 -0.052 0.000 1.136 101 R CA 2.621 58.695 56.100 -0.043 0.000 0.951 101 R CB -1.068 29.264 30.300 0.053 0.000 0.876 101 R HN 0.296 nan 8.270 nan 0.000 0.440 102 T N 0.413 114.922 114.554 -0.075 0.000 2.942 102 T HA 0.058 4.408 4.350 0.001 0.000 0.265 102 T C 1.722 176.353 174.700 -0.114 0.000 1.062 102 T CA 1.083 63.111 62.100 -0.120 0.000 1.139 102 T CB -0.048 68.633 68.868 -0.311 0.000 0.883 102 T HN 0.114 nan 8.240 nan 0.000 0.468 103 L N 0.939 122.094 121.223 -0.113 0.000 2.056 103 L HA -0.023 4.317 4.340 0.001 0.000 0.207 103 L C 1.943 178.803 176.870 -0.016 0.000 1.078 103 L CA 1.198 55.997 54.840 -0.068 0.000 0.749 103 L CB -0.505 41.526 42.059 -0.048 0.000 0.901 103 L HN 0.208 nan 8.230 nan 0.000 0.433 104 N N -0.697 117.996 118.700 -0.013 0.000 2.571 104 N HA -0.049 4.691 4.740 0.001 0.000 0.189 104 N C -0.022 175.487 175.510 -0.001 0.000 1.154 104 N CA 0.073 53.126 53.050 0.006 0.000 0.907 104 N CB 0.043 38.526 38.487 -0.008 0.000 0.977 104 N HN 0.350 nan 8.380 nan 0.000 0.449 105 Q N 1.122 120.915 119.800 -0.012 0.000 2.330 105 Q HA 0.093 4.434 4.340 0.001 0.000 0.279 105 Q C -2.273 173.737 176.000 0.016 0.000 1.024 105 Q CA -1.364 54.438 55.803 -0.001 0.000 0.900 105 Q CB 0.261 28.997 28.738 -0.002 0.000 1.221 105 Q HN 0.105 nan 8.270 nan 0.000 0.396 106 P HA -0.014 nan 4.420 nan 0.000 0.269 106 P C -0.999 176.319 177.300 0.031 0.000 1.252 106 P CA 0.134 63.252 63.100 0.029 0.000 0.780 106 P CB 0.455 32.171 31.700 0.026 0.000 0.829 107 D N 1.838 122.261 120.400 0.039 0.000 2.193 107 D HA 0.084 4.724 4.640 0.001 0.000 0.244 107 D C 1.027 177.350 176.300 0.038 0.000 1.064 107 D CA -0.186 53.838 54.000 0.040 0.000 0.845 107 D CB 1.388 42.217 40.800 0.048 0.000 1.148 107 D HN 0.197 nan 8.370 nan 0.000 0.464 108 S N 2.900 118.621 115.700 0.035 0.000 2.423 108 S HA -0.164 4.306 4.470 0.001 0.000 0.231 108 S C 1.364 175.982 174.600 0.030 0.000 1.014 108 S CA 0.952 59.171 58.200 0.031 0.000 0.965 108 S CB 0.099 63.317 63.200 0.031 0.000 0.785 108 S HN 0.598 nan 8.310 nan 0.000 0.495 109 Q N -0.340 119.481 119.800 0.035 0.000 2.353 109 Q HA 0.481 4.822 4.340 0.001 0.000 0.240 109 Q C -0.268 175.743 176.000 0.018 0.000 0.868 109 Q CA -0.064 55.758 55.803 0.032 0.000 0.944 109 Q CB 0.823 29.588 28.738 0.046 0.000 1.104 109 Q HN 0.522 nan 8.270 nan 0.000 0.531 110 L N 1.401 122.639 121.223 0.024 0.000 2.385 110 L HA 0.332 4.672 4.340 0.001 0.000 0.273 110 L C -1.504 175.374 176.870 0.013 0.000 0.990 110 L CA -0.561 54.278 54.840 -0.002 0.000 0.821 110 L CB 1.720 43.807 42.059 0.047 0.000 1.279 110 L HN -0.054 nan 8.230 nan 0.000 0.412 111 Q N 4.788 124.572 119.800 -0.027 0.000 2.290 111 Q HA 0.618 4.959 4.340 0.001 0.000 0.259 111 Q C -1.383 174.662 176.000 0.076 0.000 0.941 111 Q CA -0.844 54.996 55.803 0.062 0.000 0.912 111 Q CB 2.546 31.375 28.738 0.151 0.000 1.244 111 Q HN 0.556 nan 8.270 nan 0.000 0.441 112 L N 1.881 123.195 121.223 0.152 0.000 2.476 112 L HA 0.605 4.945 4.340 0.001 0.000 0.269 112 L C -1.566 175.415 176.870 0.185 0.000 0.965 112 L CA 0.192 55.144 54.840 0.187 0.000 0.845 112 L CB 2.694 44.844 42.059 0.151 0.000 1.259 112 L HN 0.774 nan 8.230 nan 0.000 0.403 113 T N 2.352 117.059 114.554 0.254 0.000 2.993 113 T HA 0.805 5.156 4.350 0.001 0.000 0.312 113 T C -0.939 173.922 174.700 0.268 0.000 1.115 113 T CA -0.500 61.758 62.100 0.263 0.000 1.027 113 T CB 1.881 70.959 68.868 0.349 0.000 1.116 113 T HN 0.747 nan 8.240 nan 0.000 0.464 114 T N -0.553 114.053 114.554 0.087 0.000 2.868 114 T HA 0.913 5.263 4.350 0.001 0.000 0.306 114 T C -0.335 174.045 174.700 -0.534 0.000 1.224 114 T CA -0.906 61.047 62.100 -0.244 0.000 1.012 114 T CB 2.198 71.021 68.868 -0.075 0.000 1.221 114 T HN 0.997 nan 8.240 nan 0.000 0.499 115 G N 0.497 108.605 108.800 -1.154 0.000 2.684 115 G HA2 0.671 4.631 3.960 0.001 0.000 0.290 115 G HA3 0.671 4.631 3.960 0.001 0.000 0.290 115 G C -2.005 172.804 174.900 -0.152 0.000 1.425 115 G CA -0.991 43.830 45.100 -0.464 0.000 0.822 115 G HN 0.859 nan 8.290 nan 0.000 0.482 116 N N -0.625 118.179 118.700 0.173 0.000 2.249 116 N HA 0.625 5.365 4.740 0.001 0.000 0.296 116 N C -0.681 175.036 175.510 0.345 0.000 1.051 116 N CA -0.584 52.626 53.050 0.265 0.000 0.815 116 N CB 2.814 41.394 38.487 0.154 0.000 1.487 116 N HN 0.812 nan 8.380 nan 0.000 0.475 117 G N 0.688 109.703 108.800 0.358 0.000 2.524 117 G HA2 0.681 4.642 3.960 0.001 0.000 0.310 117 G HA3 0.681 4.642 3.960 0.001 0.000 0.310 117 G C -1.280 173.750 174.900 0.217 0.000 1.279 117 G CA -0.443 44.770 45.100 0.188 0.000 0.974 117 G HN 0.363 nan 8.290 nan 0.000 0.484 118 L N 0.743 122.038 121.223 0.120 0.000 2.356 118 L HA 0.618 4.958 4.340 0.001 0.000 0.277 118 L C -1.321 175.697 176.870 0.246 0.000 0.996 118 L CA -0.760 54.239 54.840 0.265 0.000 0.822 118 L CB 1.780 43.924 42.059 0.141 0.000 1.256 118 L HN 0.425 nan 8.230 nan 0.000 0.413 119 F N 4.875 125.047 119.950 0.370 0.000 2.445 119 F HA 0.513 5.040 4.527 0.001 0.000 0.348 119 F C -0.493 175.626 175.800 0.531 0.000 1.125 119 F CA -0.384 57.834 58.000 0.363 0.000 0.983 119 F CB 1.424 40.591 39.000 0.278 0.000 1.198 119 F HN 0.124 nan 8.300 nan 0.000 0.436 120 L N 2.325 123.884 121.223 0.561 0.000 2.322 120 L HA 0.458 4.799 4.340 0.001 0.000 0.281 120 L C 0.376 177.533 176.870 0.478 0.000 1.014 120 L CA -0.872 54.282 54.840 0.523 0.000 0.815 120 L CB 1.976 44.193 42.059 0.264 0.000 1.247 120 L HN 0.502 nan 8.230 nan 0.000 0.421 121 S N 1.301 117.396 115.700 0.658 0.000 2.525 121 S HA 0.003 4.474 4.470 0.001 0.000 0.285 121 S C 1.250 175.986 174.600 0.226 0.000 1.283 121 S CA -0.397 58.102 58.200 0.497 0.000 1.072 121 S CB 0.379 63.896 63.200 0.528 0.000 0.867 121 S HN 0.757 nan 8.310 nan 0.000 0.492 122 E N 4.023 124.300 120.200 0.128 0.000 2.333 122 E HA -0.076 4.274 4.350 0.001 0.000 0.198 122 E C 1.815 178.459 176.600 0.072 0.000 1.007 122 E CA 0.954 57.399 56.400 0.076 0.000 0.845 122 E CB -0.486 29.236 29.700 0.036 0.000 0.766 122 E HN 0.749 nan 8.360 nan 0.000 0.507 123 G N 1.851 110.705 108.800 0.090 0.000 2.404 123 G HA2 -0.166 3.795 3.960 0.001 0.000 0.215 123 G HA3 -0.166 3.795 3.960 0.001 0.000 0.215 123 G C 0.672 175.608 174.900 0.060 0.000 1.174 123 G CA -0.071 45.071 45.100 0.069 0.000 0.780 123 G HN 0.185 nan 8.290 nan 0.000 0.537 124 L N 1.448 122.718 121.223 0.079 0.000 2.706 124 L HA 0.062 4.403 4.340 0.001 0.000 0.282 124 L C 0.806 177.695 176.870 0.031 0.000 1.219 124 L CA 0.356 55.230 54.840 0.057 0.000 0.935 124 L CB 0.134 42.242 42.059 0.080 0.000 1.204 124 L HN 0.410 nan 8.230 nan 0.000 0.491 125 K N 5.384 125.791 120.400 0.012 0.000 2.281 125 K HA 0.565 4.885 4.320 0.001 0.000 0.272 125 K C -1.045 175.549 176.600 -0.010 0.000 1.048 125 K CA -0.510 55.778 56.287 0.001 0.000 0.898 125 K CB 0.770 33.270 32.500 -0.001 0.000 1.128 125 K HN 0.488 nan 8.250 nan 0.000 0.460 126 L N 3.401 124.622 121.223 -0.003 0.000 2.343 126 L HA 0.271 4.612 4.340 0.001 0.000 0.275 126 L C -0.014 176.862 176.870 0.011 0.000 1.056 126 L CA -1.520 53.323 54.840 0.005 0.000 0.804 126 L CB 1.842 43.925 42.059 0.040 0.000 1.203 126 L HN 0.480 nan 8.230 nan 0.000 0.440 127 V N 2.854 122.773 119.914 0.008 0.000 2.450 127 V HA -0.126 3.995 4.120 0.001 0.000 0.264 127 V C 0.895 177.021 176.094 0.055 0.000 0.996 127 V CA 0.462 62.770 62.300 0.013 0.000 1.138 127 V CB 0.147 31.962 31.823 -0.014 0.000 1.051 127 V HN 0.775 nan 8.190 nan 0.000 0.470 128 D N 3.139 123.549 120.400 0.016 0.000 2.220 128 D HA -0.212 4.429 4.640 0.001 0.000 0.198 128 D C 2.105 178.399 176.300 -0.010 0.000 1.001 128 D CA 1.494 55.493 54.000 -0.002 0.000 0.875 128 D CB 0.071 40.862 40.800 -0.015 0.000 0.921 128 D HN 0.590 nan 8.370 nan 0.000 0.454 129 K N -0.523 119.880 120.400 0.005 0.000 2.155 129 K HA -0.121 4.200 4.320 0.001 0.000 0.203 129 K C 1.986 178.584 176.600 -0.003 0.000 1.052 129 K CA 0.408 56.689 56.287 -0.011 0.000 0.948 129 K CB -0.245 32.251 32.500 -0.007 0.000 0.728 129 K HN 0.159 nan 8.250 nan 0.000 0.448 130 F N 1.875 121.765 119.950 -0.101 0.000 2.171 130 F HA -0.162 4.366 4.527 0.001 0.000 0.300 130 F C 1.801 177.535 175.800 -0.110 0.000 1.090 130 F CA 1.037 58.966 58.000 -0.118 0.000 1.293 130 F CB -0.286 38.630 39.000 -0.140 0.000 1.013 130 F HN 0.015 nan 8.300 nan 0.000 0.486 131 L N -0.044 121.013 121.223 -0.277 0.000 2.240 131 L HA -0.051 4.289 4.340 0.001 0.000 0.211 131 L C 2.070 178.768 176.870 -0.287 0.000 1.106 131 L CA 1.298 55.904 54.840 -0.389 0.000 0.793 131 L CB -0.452 41.492 42.059 -0.191 0.000 0.927 131 L HN 0.095 nan 8.230 nan 0.000 0.446 132 E N -0.712 119.374 120.200 -0.190 0.000 2.230 132 E HA -0.159 4.192 4.350 0.001 0.000 0.192 132 E C 1.434 177.939 176.600 -0.157 0.000 0.987 132 E CA 0.777 57.091 56.400 -0.143 0.000 0.841 132 E CB 0.088 29.732 29.700 -0.092 0.000 0.783 132 E HN 0.452 nan 8.360 nan 0.000 0.481 133 D N 0.307 120.595 120.400 -0.188 0.000 2.092 133 D HA -0.164 4.476 4.640 0.001 0.000 0.193 133 D C 2.152 178.350 176.300 -0.170 0.000 0.994 133 D CA 1.725 55.623 54.000 -0.170 0.000 0.828 133 D CB -0.231 40.474 40.800 -0.159 0.000 0.963 133 D HN 0.164 nan 8.370 nan 0.000 0.450 134 V N -0.971 118.768 119.914 -0.291 0.000 2.626 134 V HA -0.113 4.008 4.120 0.001 0.000 0.252 134 V C 1.813 177.833 176.094 -0.124 0.000 1.067 134 V CA 1.304 63.483 62.300 -0.202 0.000 1.081 134 V CB -0.596 30.977 31.823 -0.417 0.000 0.686 134 V HN 0.053 nan 8.190 nan 0.000 0.468 135 K N 0.475 120.781 120.400 -0.157 0.000 2.296 135 K HA -0.023 4.298 4.320 0.001 0.000 0.200 135 K C 2.210 178.762 176.600 -0.079 0.000 1.048 135 K CA 1.066 57.297 56.287 -0.095 0.000 0.966 135 K CB -0.048 32.396 32.500 -0.094 0.000 0.754 135 K HN 0.553 nan 8.250 nan 0.000 0.466 136 K N 0.524 120.857 120.400 -0.112 0.000 2.044 136 K HA -0.028 4.293 4.320 0.001 0.000 0.204 136 K C 1.682 178.141 176.600 -0.236 0.000 1.045 136 K CA 0.661 56.885 56.287 -0.106 0.000 0.951 136 K CB 0.219 32.664 32.500 -0.091 0.000 0.738 136 K HN -0.064 nan 8.250 nan 0.000 0.443 137 L N -0.206 120.851 121.223 -0.277 0.000 2.354 137 L HA 0.082 4.422 4.340 0.001 0.000 0.212 137 L C 0.599 176.984 176.870 -0.807 0.000 1.091 137 L CA 1.074 55.648 54.840 -0.444 0.000 0.828 137 L CB 0.292 42.155 42.059 -0.328 0.000 0.973 137 L HN 0.176 nan 8.230 nan 0.000 0.461 138 Y N -1.524 118.517 120.300 -0.432 0.000 2.706 138 Y HA 0.238 4.788 4.550 0.001 0.000 0.255 138 Y C 0.357 176.101 175.900 -0.259 0.000 1.163 138 Y CA -0.952 56.942 58.100 -0.344 0.000 1.174 138 Y CB -0.299 38.070 38.460 -0.152 0.000 1.200 138 Y HN 0.179 nan 8.280 nan 0.000 0.544 139 H N -1.421 117.702 119.070 0.088 0.000 2.740 139 H HA -0.218 4.339 4.556 0.002 0.000 0.306 139 H C 0.953 176.316 175.328 0.058 0.000 1.096 139 H CA 0.965 57.044 56.048 0.052 0.000 1.155 139 H CB -1.401 28.393 29.762 0.054 0.000 1.367 139 H HN 0.338 nan 8.280 nan 0.000 0.387 140 S N -0.280 115.479 115.700 0.099 0.000 2.589 140 S HA 0.236 4.707 4.470 0.001 0.000 0.265 140 S C 0.517 175.134 174.600 0.028 0.000 1.342 140 S CA -0.340 57.910 58.200 0.084 0.000 1.005 140 S CB 1.442 64.654 63.200 0.020 0.000 0.909 140 S HN 0.497 nan 8.310 nan 0.000 0.555 141 E N 0.077 120.298 120.200 0.034 0.000 2.195 141 E HA 0.653 5.004 4.350 0.001 0.000 0.271 141 E C -1.117 175.320 176.600 -0.271 0.000 0.923 141 E CA -0.736 55.590 56.400 -0.123 0.000 0.790 141 E CB 1.678 31.411 29.700 0.055 0.000 1.155 141 E HN 0.697 nan 8.360 nan 0.000 0.402 142 A N 3.352 125.865 122.820 -0.513 0.000 2.365 142 A HA 0.772 5.093 4.320 0.001 0.000 0.318 142 A C -1.444 175.717 177.584 -0.704 0.000 1.091 142 A CA -0.501 51.282 52.037 -0.424 0.000 0.763 142 A CB 0.498 19.352 19.000 -0.243 0.000 1.248 142 A HN 0.545 nan 8.150 nan 0.000 0.442 143 F N 0.106 119.854 119.950 -0.337 0.000 2.591 143 F HA 0.527 5.054 4.527 0.001 0.000 0.309 143 F C 0.162 175.895 175.800 -0.111 0.000 1.098 143 F CA -0.521 57.305 58.000 -0.289 0.000 0.937 143 F CB 2.919 41.600 39.000 -0.530 0.000 1.250 143 F HN 0.426 nan 8.300 nan 0.000 0.447 144 T N 2.460 117.085 114.554 0.119 0.000 2.770 144 T HA 0.720 5.070 4.350 0.001 0.000 0.283 144 T C -0.644 174.080 174.700 0.041 0.000 0.988 144 T CA -0.670 61.475 62.100 0.075 0.000 0.957 144 T CB 1.354 70.241 68.868 0.032 0.000 0.930 144 T HN 0.340 nan 8.240 nan 0.000 0.443 145 V N 2.735 122.635 119.914 -0.024 0.000 2.925 145 V HA 0.500 4.621 4.120 0.001 0.000 0.311 145 V C -0.391 175.512 176.094 -0.319 0.000 1.104 145 V CA -1.176 61.003 62.300 -0.202 0.000 0.954 145 V CB 2.397 33.984 31.823 -0.393 0.000 1.022 145 V HN 0.783 nan 8.190 nan 0.000 0.427 146 N N 1.501 120.022 118.700 -0.299 0.000 2.420 146 N HA 0.327 5.067 4.740 0.001 0.000 0.249 146 N C -0.226 175.096 175.510 -0.314 0.000 1.033 146 N CA -0.212 52.710 53.050 -0.213 0.000 0.944 146 N CB 0.925 39.359 38.487 -0.088 0.000 1.113 146 N HN 0.590 nan 8.380 nan 0.000 0.502 147 F N 1.064 121.051 119.950 0.061 0.000 2.773 147 F HA 0.246 4.774 4.527 0.001 0.000 0.304 147 F C 2.045 177.867 175.800 0.038 0.000 1.129 147 F CA -0.124 57.908 58.000 0.053 0.000 1.378 147 F CB 0.248 39.288 39.000 0.067 0.000 1.095 147 F HN 0.586 nan 8.300 nan 0.000 0.565 148 G N -1.688 107.184 108.800 0.120 0.000 2.986 148 G HA2 -0.054 3.907 3.960 0.001 0.000 0.213 148 G HA3 -0.054 3.907 3.960 0.001 0.000 0.213 148 G C -0.036 174.894 174.900 0.050 0.000 1.156 148 G CA 0.037 45.188 45.100 0.086 0.000 0.763 148 G HN 0.074 nan 8.290 nan 0.000 0.547 149 D N 0.093 120.508 120.400 0.025 0.000 2.485 149 D HA 0.333 4.973 4.640 0.001 0.000 0.256 149 D C 1.319 177.630 176.300 0.018 0.000 1.141 149 D CA -0.224 53.782 54.000 0.011 0.000 0.942 149 D CB 0.796 41.589 40.800 -0.012 0.000 1.003 149 D HN -0.131 nan 8.370 nan 0.000 0.507 150 T N 1.617 116.196 114.554 0.043 0.000 2.915 150 T HA -0.160 4.190 4.350 0.001 0.000 0.269 150 T C 1.514 176.227 174.700 0.022 0.000 1.071 150 T CA 1.433 63.569 62.100 0.060 0.000 1.132 150 T CB 0.239 69.150 68.868 0.072 0.000 0.878 150 T HN 0.551 nan 8.240 nan 0.000 0.479 151 E N 0.759 120.962 120.200 0.005 0.000 2.299 151 E HA -0.011 4.340 4.350 0.001 0.000 0.193 151 E C 1.850 178.435 176.600 -0.025 0.000 0.998 151 E CA 0.757 57.149 56.400 -0.012 0.000 0.851 151 E CB -0.080 29.615 29.700 -0.009 0.000 0.795 151 E HN 0.357 nan 8.360 nan 0.000 0.492 152 E N 0.662 120.847 120.200 -0.024 0.000 2.340 152 E HA 0.171 4.522 4.350 0.001 0.000 0.194 152 E C 1.736 178.303 176.600 -0.055 0.000 0.996 152 E CA 0.840 57.219 56.400 -0.035 0.000 0.869 152 E CB 0.027 29.709 29.700 -0.029 0.000 0.835 152 E HN 0.310 nan 8.360 nan 0.000 0.493 153 A N 0.981 123.766 122.820 -0.059 0.000 1.878 153 A HA -0.029 4.292 4.320 0.001 0.000 0.213 153 A C 2.083 179.606 177.584 -0.101 0.000 1.192 153 A CA 1.277 53.256 52.037 -0.096 0.000 0.619 153 A CB -0.463 18.481 19.000 -0.093 0.000 0.837 153 A HN 0.191 nan 8.150 nan 0.000 0.446 154 K N 0.131 120.491 120.400 -0.067 0.000 2.107 154 K HA -0.263 4.058 4.320 0.001 0.000 0.211 154 K C 2.087 178.604 176.600 -0.138 0.000 1.049 154 K CA 2.057 58.277 56.287 -0.111 0.000 0.927 154 K CB -0.199 32.254 32.500 -0.077 0.000 0.714 154 K HN 0.422 nan 8.250 nan 0.000 0.452 155 K N 0.413 120.755 120.400 -0.097 0.000 1.987 155 K HA -0.261 4.060 4.320 0.001 0.000 0.216 155 K C 2.345 178.887 176.600 -0.096 0.000 1.051 155 K CA 2.155 58.392 56.287 -0.083 0.000 0.942 155 K CB -0.182 32.285 32.500 -0.055 0.000 0.722 155 K HN 0.284 nan 8.250 nan 0.000 0.444 156 Q N 0.440 120.182 119.800 -0.097 0.000 2.170 156 Q HA -0.142 4.199 4.340 0.001 0.000 0.203 156 Q C 2.017 177.933 176.000 -0.140 0.000 0.976 156 Q CA 1.139 56.899 55.803 -0.072 0.000 0.858 156 Q CB 0.062 28.771 28.738 -0.047 0.000 0.907 156 Q HN 0.366 nan 8.270 nan 0.000 0.433 157 I N 0.434 120.826 120.570 -0.297 0.000 2.193 157 I HA -0.244 3.927 4.170 0.001 0.000 0.240 157 I C 1.796 177.785 176.117 -0.214 0.000 1.084 157 I CA 0.698 61.694 61.300 -0.507 0.000 1.365 157 I CB -0.386 37.238 38.000 -0.626 0.000 1.064 157 I HN 0.221 nan 8.210 nan 0.000 0.410 158 N N 1.100 119.693 118.700 -0.178 0.000 2.192 158 N HA -0.195 4.545 4.740 0.001 0.000 0.188 158 N C 1.348 176.825 175.510 -0.054 0.000 1.013 158 N CA 1.354 54.332 53.050 -0.120 0.000 0.863 158 N CB -0.355 38.060 38.487 -0.119 0.000 0.990 158 N HN 0.317 nan 8.380 nan 0.000 0.430 159 D N -0.892 119.489 120.400 -0.032 0.000 2.149 159 D HA -0.111 4.530 4.640 0.001 0.000 0.201 159 D C 1.760 178.083 176.300 0.038 0.000 0.972 159 D CA 0.473 54.468 54.000 -0.007 0.000 0.835 159 D CB -0.383 40.421 40.800 0.006 0.000 0.966 159 D HN 0.397 nan 8.370 nan 0.000 0.476 160 Y N 1.084 121.352 120.300 -0.054 0.000 2.128 160 Y HA -0.235 4.316 4.550 0.001 0.000 0.284 160 Y C 2.143 178.010 175.900 -0.055 0.000 1.154 160 Y CA 1.135 59.232 58.100 -0.004 0.000 1.149 160 Y CB -0.058 38.471 38.460 0.114 0.000 0.976 160 Y HN -0.220 nan 8.280 nan 0.000 0.505 161 V N 0.717 120.654 119.914 0.038 0.000 2.667 161 V HA -0.217 3.903 4.120 0.001 0.000 0.252 161 V C 2.043 178.023 176.094 -0.189 0.000 1.065 161 V CA 2.214 64.448 62.300 -0.109 0.000 1.083 161 V CB -0.350 31.508 31.823 0.059 0.000 0.692 161 V HN 0.548 nan 8.190 nan 0.000 0.468 162 E N -0.496 119.624 120.200 -0.133 0.000 2.476 162 E HA -0.072 4.278 4.350 0.001 0.000 0.199 162 E C 2.055 178.546 176.600 -0.180 0.000 1.021 162 E CA 0.039 56.360 56.400 -0.132 0.000 0.907 162 E CB 0.243 29.893 29.700 -0.083 0.000 0.974 162 E HN 0.534 nan 8.360 nan 0.000 0.489 163 K N -0.062 120.214 120.400 -0.206 0.000 2.062 163 K HA -0.031 4.290 4.320 0.001 0.000 0.205 163 K C 1.946 178.303 176.600 -0.404 0.000 1.051 163 K CA 1.335 57.478 56.287 -0.240 0.000 0.941 163 K CB -0.143 32.255 32.500 -0.169 0.000 0.719 163 K HN 0.167 nan 8.250 nan 0.000 0.440 164 G N -0.467 107.965 108.800 -0.613 0.000 2.430 164 G HA2 -0.160 3.800 3.960 0.001 0.000 0.216 164 G HA3 -0.160 3.800 3.960 0.001 0.000 0.216 164 G C 1.194 175.615 174.900 -0.798 0.000 1.146 164 G CA 1.184 45.606 45.100 -1.129 0.000 0.793 164 G HN 0.477 nan 8.290 nan 0.000 0.537 165 T N -2.026 112.239 114.554 -0.483 0.000 3.243 165 T HA 0.267 4.617 4.350 0.001 0.000 0.264 165 T C 0.715 175.248 174.700 -0.278 0.000 1.000 165 T CA -0.018 61.970 62.100 -0.187 0.000 0.901 165 T CB 0.108 68.987 68.868 0.018 0.000 1.083 165 T HN 0.273 nan 8.240 nan 0.000 0.559 166 Q N 0.591 120.108 119.800 -0.471 0.000 2.435 166 Q HA -0.233 4.107 4.340 0.001 0.000 0.286 166 Q C 1.099 176.982 176.000 -0.196 0.000 1.229 166 Q CA 0.956 56.511 55.803 -0.413 0.000 0.884 166 Q CB -2.417 25.916 28.738 -0.675 0.000 1.245 166 Q HN 1.342 nan 8.270 nan 0.000 0.488 167 G N -0.363 108.349 108.800 -0.148 0.000 2.160 167 G HA2 -0.336 3.625 3.960 0.001 0.000 0.244 167 G HA3 -0.336 3.625 3.960 0.001 0.000 0.244 167 G C 0.741 175.620 174.900 -0.036 0.000 1.022 167 G CA 0.624 45.673 45.100 -0.084 0.000 0.741 167 G HN 0.406 nan 8.290 nan 0.000 0.508 168 K N -0.936 119.461 120.400 -0.005 0.000 2.314 168 K HA 0.323 4.644 4.320 0.001 0.000 0.198 168 K C 0.905 177.520 176.600 0.025 0.000 1.045 168 K CA 0.701 57.011 56.287 0.040 0.000 0.988 168 K CB 0.637 33.207 32.500 0.117 0.000 0.783 168 K HN 0.530 nan 8.250 nan 0.000 0.484 169 I N 0.546 121.122 120.570 0.010 0.000 2.569 169 I HA 0.050 4.220 4.170 0.001 0.000 0.290 169 I C 0.383 176.486 176.117 -0.022 0.000 1.088 169 I CA -0.539 60.764 61.300 0.005 0.000 1.047 169 I CB 2.404 40.424 38.000 0.033 0.000 1.237 169 I HN -0.258 nan 8.210 nan 0.000 0.421 170 V N -0.323 119.573 119.914 -0.031 0.000 3.359 170 V HA 0.277 4.397 4.120 0.001 0.000 0.270 170 V C -0.053 176.006 176.094 -0.057 0.000 1.583 170 V CA 0.193 62.465 62.300 -0.046 0.000 1.019 170 V CB 0.417 32.215 31.823 -0.042 0.000 0.831 170 V HN 0.802 nan 8.190 nan 0.000 0.426 171 D N 0.077 120.444 120.400 -0.055 0.000 2.940 171 D HA 0.201 4.841 4.640 0.001 0.000 0.366 171 D C 1.055 177.310 176.300 -0.075 0.000 1.446 171 D CA -0.299 53.659 54.000 -0.069 0.000 0.780 171 D CB 0.766 41.534 40.800 -0.053 0.000 1.206 171 D HN 0.255 nan 8.370 nan 0.000 0.454 172 L N 0.276 121.448 121.223 -0.084 0.000 2.027 172 L HA 0.077 4.418 4.340 0.001 0.000 0.206 172 L C 0.182 176.943 176.870 -0.182 0.000 1.074 172 L CA 1.542 56.334 54.840 -0.080 0.000 0.745 172 L CB 0.063 42.091 42.059 -0.052 0.000 0.898 172 L HN 0.010 nan 8.230 nan 0.000 0.433 173 V N 1.518 121.252 119.914 -0.301 0.000 2.353 173 V HA 0.146 4.267 4.120 0.001 0.000 0.264 173 V C 1.090 177.047 176.094 -0.228 0.000 1.049 173 V CA -0.211 61.821 62.300 -0.446 0.000 0.896 173 V CB 0.618 32.058 31.823 -0.638 0.000 1.025 173 V HN 0.328 nan 8.190 nan 0.000 0.475 174 K N 2.768 123.082 120.400 -0.143 0.000 2.168 174 K HA 0.232 4.553 4.320 0.001 0.000 0.201 174 K C 0.152 176.723 176.600 -0.048 0.000 1.049 174 K CA 0.622 56.866 56.287 -0.073 0.000 0.974 174 K CB 0.559 33.038 32.500 -0.036 0.000 0.792 174 K HN 0.659 nan 8.250 nan 0.000 0.463 175 E N 0.649 120.836 120.200 -0.021 0.000 2.290 175 E HA 0.337 4.688 4.350 0.001 0.000 0.274 175 E C -1.655 174.973 176.600 0.046 0.000 0.889 175 E CA -0.369 56.035 56.400 0.006 0.000 0.760 175 E CB 2.715 32.431 29.700 0.025 0.000 1.206 175 E HN -0.041 nan 8.360 nan 0.000 0.419 176 L N 1.961 123.209 121.223 0.042 0.000 2.342 176 L HA 0.455 4.796 4.340 0.001 0.000 0.271 176 L C -0.737 176.178 176.870 0.074 0.000 1.008 176 L CA -0.719 54.176 54.840 0.092 0.000 0.818 176 L CB 1.794 43.890 42.059 0.061 0.000 1.296 176 L HN 0.559 nan 8.230 nan 0.000 0.427 177 D N 1.204 121.642 120.400 0.063 0.000 2.339 177 D HA 0.140 4.781 4.640 0.001 0.000 0.245 177 D C 0.919 177.237 176.300 0.030 0.000 1.115 177 D CA 0.055 54.070 54.000 0.025 0.000 0.917 177 D CB 1.085 41.877 40.800 -0.012 0.000 1.192 177 D HN 0.383 nan 8.370 nan 0.000 0.428 178 R N 1.248 121.766 120.500 0.030 0.000 2.193 178 R HA -0.008 4.333 4.340 0.001 0.000 0.213 178 R C 0.173 176.502 176.300 0.048 0.000 1.055 178 R CA 0.708 56.836 56.100 0.048 0.000 0.995 178 R CB 0.258 30.581 30.300 0.038 0.000 0.893 178 R HN 0.513 nan 8.270 nan 0.000 0.459 179 D N -0.041 120.365 120.400 0.011 0.000 2.395 179 D HA 0.048 4.689 4.640 0.001 0.000 0.213 179 D C -0.220 176.042 176.300 -0.062 0.000 1.110 179 D CA 0.231 54.232 54.000 0.001 0.000 0.835 179 D CB 0.688 41.484 40.800 -0.007 0.000 0.965 179 D HN -0.011 nan 8.370 nan 0.000 0.505 180 T N 0.465 114.926 114.554 -0.155 0.000 2.933 180 T HA 0.035 4.386 4.350 0.001 0.000 0.306 180 T C 1.732 176.083 174.700 -0.580 0.000 1.045 180 T CA -0.030 61.830 62.100 -0.400 0.000 1.143 180 T CB 2.246 70.775 68.868 -0.565 0.000 1.003 180 T HN -0.196 nan 8.240 nan 0.000 0.540 181 V N 2.508 122.185 119.914 -0.395 0.000 2.795 181 V HA 0.318 4.439 4.120 0.001 0.000 0.243 181 V C 0.090 176.202 176.094 0.029 0.000 1.069 181 V CA 0.978 63.221 62.300 -0.095 0.000 1.089 181 V CB -0.369 31.497 31.823 0.070 0.000 0.756 181 V HN 0.931 nan 8.190 nan 0.000 0.471 182 F N -1.800 117.955 119.950 -0.324 0.000 2.842 182 F HA 0.783 5.311 4.527 0.001 0.000 0.319 182 F C -1.207 174.546 175.800 -0.078 0.000 1.159 182 F CA -0.967 56.981 58.000 -0.086 0.000 0.902 182 F CB 0.771 39.841 39.000 0.116 0.000 1.311 182 F HN -0.114 nan 8.300 nan 0.000 0.453 183 A N 2.143 124.857 122.820 -0.177 0.000 2.486 183 A HA 0.761 5.082 4.320 0.001 0.000 0.300 183 A C -2.382 175.292 177.584 0.150 0.000 1.048 183 A CA -0.727 51.169 52.037 -0.236 0.000 0.696 183 A CB 1.770 20.844 19.000 0.124 0.000 1.278 183 A HN 1.229 nan 8.150 nan 0.000 0.405 184 L N 2.898 124.131 121.223 0.016 0.000 2.298 184 L HA 0.701 5.042 4.340 0.001 0.000 0.284 184 L C -1.304 175.689 176.870 0.205 0.000 1.013 184 L CA -0.563 54.392 54.840 0.193 0.000 0.824 184 L CB 1.369 43.481 42.059 0.087 0.000 1.221 184 L HN 0.506 nan 8.230 nan 0.000 0.418 185 V N 5.154 125.278 119.914 0.349 0.000 2.680 185 V HA 0.560 4.681 4.120 0.001 0.000 0.309 185 V C -0.557 175.794 176.094 0.428 0.000 1.052 185 V CA -0.739 61.804 62.300 0.405 0.000 0.908 185 V CB 1.984 34.099 31.823 0.486 0.000 1.001 185 V HN 0.842 nan 8.190 nan 0.000 0.431 186 N N 2.953 121.884 118.700 0.385 0.000 2.406 186 N HA 0.405 5.146 4.740 0.001 0.000 0.283 186 N C -1.729 173.982 175.510 0.334 0.000 1.074 186 N CA -0.346 52.895 53.050 0.317 0.000 0.916 186 N CB 2.894 41.498 38.487 0.195 0.000 1.639 186 N HN 0.651 nan 8.380 nan 0.000 0.485 187 Y N 2.022 122.466 120.300 0.240 0.000 2.650 187 Y HA 0.842 5.393 4.550 0.002 0.000 0.331 187 Y C -0.902 175.122 175.900 0.206 0.000 1.082 187 Y CA -1.145 57.074 58.100 0.200 0.000 1.171 187 Y CB 1.250 39.771 38.460 0.102 0.000 1.326 187 Y HN 0.427 nan 8.280 nan 0.000 0.513 188 I N 1.694 122.545 120.570 0.468 0.000 2.722 188 I HA 0.505 4.675 4.170 0.001 0.000 0.292 188 I C -2.330 174.076 176.117 0.481 0.000 1.267 188 I CA -0.897 60.644 61.300 0.402 0.000 1.036 188 I CB 1.872 40.025 38.000 0.255 0.000 1.281 188 I HN 0.738 nan 8.210 nan 0.000 0.423 189 F N 8.665 128.795 119.950 0.301 0.000 2.529 189 F HA 0.702 5.230 4.527 0.001 0.000 0.320 189 F C -2.105 173.826 175.800 0.218 0.000 1.118 189 F CA -0.819 57.306 58.000 0.207 0.000 0.915 189 F CB 1.685 40.763 39.000 0.130 0.000 1.161 189 F HN 0.358 nan 8.300 nan 0.000 0.445 190 F N 6.934 126.393 119.950 -0.819 0.000 2.557 190 F HA 0.550 5.078 4.527 0.002 0.000 0.316 190 F C -1.704 173.579 175.800 -0.862 0.000 1.141 190 F CA -0.725 56.876 58.000 -0.666 0.000 0.922 190 F CB 1.435 40.236 39.000 -0.332 0.000 1.194 190 F HN 0.535 nan 8.300 nan 0.000 0.443 191 K N 4.764 124.354 120.400 -1.349 0.000 2.578 191 K HA 0.704 5.025 4.320 0.001 0.000 0.250 191 K C -1.069 174.931 176.600 -1.000 0.000 0.955 191 K CA -0.623 54.987 56.287 -1.128 0.000 0.825 191 K CB 1.520 33.681 32.500 -0.566 0.000 1.151 191 K HN 0.958 nan 8.250 nan 0.000 0.432 192 G N 2.874 110.990 108.800 -1.141 0.000 2.642 192 G HA2 0.489 4.450 3.960 0.001 0.000 0.293 192 G HA3 0.489 4.450 3.960 0.001 0.000 0.293 192 G C -1.476 173.243 174.900 -0.302 0.000 1.341 192 G CA -0.722 43.996 45.100 -0.636 0.000 0.916 192 G HN 0.439 nan 8.290 nan 0.000 0.474 193 K N 0.095 120.477 120.400 -0.031 0.000 2.259 193 K HA 0.315 4.635 4.320 0.001 0.000 0.252 193 K C -1.017 175.640 176.600 0.095 0.000 0.936 193 K CA -0.606 55.653 56.287 -0.046 0.000 0.810 193 K CB 2.448 34.949 32.500 0.001 0.000 1.143 193 K HN 0.563 nan 8.250 nan 0.000 0.427 194 W N 2.013 123.403 121.300 0.150 0.000 2.181 194 W HA 0.014 4.675 4.660 0.001 0.000 0.335 194 W C 1.506 178.031 176.519 0.011 0.000 1.310 194 W CA -0.219 57.131 57.345 0.008 0.000 1.226 194 W CB 0.369 29.835 29.460 0.009 0.000 1.155 194 W HN 0.682 nan 8.180 nan 0.000 0.565 195 E N 0.904 121.259 120.200 0.258 0.000 2.097 195 E HA -0.235 4.116 4.350 0.001 0.000 0.196 195 E C 0.862 177.522 176.600 0.100 0.000 1.000 195 E CA 1.246 57.731 56.400 0.141 0.000 0.804 195 E CB 0.080 29.834 29.700 0.091 0.000 0.740 195 E HN 0.165 nan 8.360 nan 0.000 0.454 196 R N 0.430 120.982 120.500 0.088 0.000 2.721 196 R HA 0.170 4.511 4.340 0.001 0.000 0.272 196 R C -2.612 173.647 176.300 -0.068 0.000 1.721 196 R CA -1.621 54.468 56.100 -0.019 0.000 1.325 196 R CB 1.038 31.271 30.300 -0.111 0.000 1.271 196 R HN -0.060 nan 8.270 nan 0.000 0.556 197 P HA 0.174 nan 4.420 nan 0.000 0.277 197 P C -0.609 176.686 177.300 -0.008 0.000 1.276 197 P CA -0.110 63.110 63.100 0.200 0.000 0.788 197 P CB 0.713 32.599 31.700 0.310 0.000 1.114 198 F N -1.305 118.684 119.950 0.066 0.000 2.461 198 F HA 0.331 4.859 4.527 0.001 0.000 0.332 198 F C 0.984 176.801 175.800 0.028 0.000 1.073 198 F CA -0.726 57.280 58.000 0.010 0.000 1.017 198 F CB 0.662 39.646 39.000 -0.028 0.000 1.301 198 F HN 0.155 nan 8.300 nan 0.000 0.492 199 E N -0.162 120.192 120.200 0.257 0.000 2.197 199 E HA 0.310 4.660 4.350 0.001 0.000 0.281 199 E C -0.016 176.644 176.600 0.100 0.000 0.995 199 E CA -0.377 56.101 56.400 0.131 0.000 0.808 199 E CB 1.614 31.363 29.700 0.081 0.000 1.093 199 E HN 0.332 nan 8.360 nan 0.000 0.394 200 V N 2.697 122.650 119.914 0.066 0.000 3.623 200 V HA -0.077 4.044 4.120 0.001 0.000 0.271 200 V C 1.078 177.177 176.094 0.009 0.000 1.248 200 V CA 0.737 63.057 62.300 0.033 0.000 1.156 200 V CB -0.655 31.186 31.823 0.032 0.000 0.870 200 V HN 0.542 nan 8.190 nan 0.000 0.453 201 K N 0.590 120.999 120.400 0.015 0.000 2.167 201 K HA -0.014 4.306 4.320 0.001 0.000 0.203 201 K C 1.325 177.920 176.600 -0.008 0.000 1.052 201 K CA 1.136 57.425 56.287 0.003 0.000 0.956 201 K CB -0.149 32.356 32.500 0.008 0.000 0.735 201 K HN 0.330 nan 8.250 nan 0.000 0.451 202 D N 0.069 120.468 120.400 -0.003 0.000 2.340 202 D HA -0.011 4.630 4.640 0.001 0.000 0.220 202 D C -0.444 175.821 176.300 -0.058 0.000 1.039 202 D CA 0.597 54.587 54.000 -0.016 0.000 0.866 202 D CB 0.291 41.101 40.800 0.017 0.000 0.913 202 D HN -0.011 nan 8.370 nan 0.000 0.523 203 T N 0.993 115.511 114.554 -0.060 0.000 2.739 203 T HA 0.242 4.593 4.350 0.001 0.000 0.298 203 T C -0.169 174.480 174.700 -0.085 0.000 0.929 203 T CA -0.232 61.807 62.100 -0.102 0.000 1.014 203 T CB 0.888 69.698 68.868 -0.097 0.000 0.914 203 T HN 0.011 nan 8.240 nan 0.000 0.509 204 E N 2.578 122.715 120.200 -0.104 0.000 2.272 204 E HA 0.232 4.583 4.350 0.001 0.000 0.269 204 E C -0.843 175.712 176.600 -0.075 0.000 0.877 204 E CA -0.693 55.660 56.400 -0.079 0.000 0.755 204 E CB 1.450 31.102 29.700 -0.080 0.000 1.192 204 E HN 0.582 nan 8.360 nan 0.000 0.422 205 E N 4.259 124.428 120.200 -0.051 0.000 2.070 205 E HA 0.067 4.418 4.350 0.001 0.000 0.282 205 E C -0.679 175.904 176.600 -0.028 0.000 1.104 205 E CA -0.006 56.368 56.400 -0.042 0.000 0.876 205 E CB 0.589 30.269 29.700 -0.034 0.000 1.055 205 E HN 0.361 nan 8.360 nan 0.000 0.401 206 E N 3.133 123.320 120.200 -0.021 0.000 2.355 206 E HA 0.262 4.613 4.350 0.001 0.000 0.261 206 E C -0.957 175.645 176.600 0.004 0.000 0.943 206 E CA -0.878 55.523 56.400 0.001 0.000 0.806 206 E CB 1.098 30.813 29.700 0.024 0.000 1.286 206 E HN 0.516 nan 8.360 nan 0.000 0.424 207 D N 0.695 121.088 120.400 -0.013 0.000 2.302 207 D HA 0.262 4.902 4.640 0.001 0.000 0.248 207 D C -0.850 175.402 176.300 -0.080 0.000 1.094 207 D CA 0.193 54.132 54.000 -0.102 0.000 0.897 207 D CB 0.462 41.114 40.800 -0.246 0.000 1.200 207 D HN 0.197 nan 8.370 nan 0.000 0.429 208 F N 2.190 121.987 119.950 -0.256 0.000 2.507 208 F HA 0.171 4.699 4.527 0.001 0.000 0.328 208 F C -0.063 175.607 175.800 -0.218 0.000 1.136 208 F CA -0.771 57.137 58.000 -0.154 0.000 0.930 208 F CB 1.051 40.015 39.000 -0.060 0.000 1.166 208 F HN 0.257 nan 8.300 nan 0.000 0.436 209 H N 6.948 126.098 119.070 0.135 0.000 2.969 209 H HA 0.161 4.717 4.556 0.001 0.000 0.269 209 H C 1.013 176.502 175.328 0.269 0.000 1.223 209 H CA -0.183 55.955 56.048 0.150 0.000 1.400 209 H CB 1.166 30.937 29.762 0.016 0.000 1.500 209 H HN 0.548 nan 8.280 nan 0.000 0.486 210 V N 2.532 122.714 119.914 0.447 0.000 2.270 210 V HA -0.189 3.932 4.120 0.001 0.000 0.245 210 V C 1.016 177.264 176.094 0.256 0.000 1.043 210 V CA 1.738 64.282 62.300 0.406 0.000 1.014 210 V CB -0.168 31.775 31.823 0.200 0.000 0.645 210 V HN 0.634 nan 8.190 nan 0.000 0.447 211 D N -3.042 117.475 120.400 0.194 0.000 2.636 211 D HA 0.244 4.885 4.640 0.001 0.000 0.275 211 D C 0.546 176.918 176.300 0.119 0.000 1.130 211 D CA -0.598 53.482 54.000 0.133 0.000 1.031 211 D CB 1.511 42.373 40.800 0.102 0.000 1.451 211 D HN -0.082 nan 8.370 nan 0.000 0.505 212 Q N -0.435 119.416 119.800 0.086 0.000 2.435 212 Q HA 0.060 4.401 4.340 0.001 0.000 0.207 212 Q C 1.173 177.220 176.000 0.077 0.000 0.956 212 Q CA 0.783 56.630 55.803 0.074 0.000 0.917 212 Q CB 0.292 29.059 28.738 0.049 0.000 0.997 212 Q HN 0.406 nan 8.270 nan 0.000 0.497 213 V N -4.747 115.213 119.914 0.077 0.000 3.604 213 V HA 0.287 4.408 4.120 0.001 0.000 0.277 213 V C 0.489 176.629 176.094 0.076 0.000 1.399 213 V CA -0.225 62.116 62.300 0.069 0.000 1.034 213 V CB 1.077 32.929 31.823 0.049 0.000 0.824 213 V HN -0.072 nan 8.190 nan 0.000 0.439 214 T N 2.537 117.145 114.554 0.091 0.000 2.758 214 T HA 0.568 4.919 4.350 0.001 0.000 0.285 214 T C -0.098 174.660 174.700 0.097 0.000 0.981 214 T CA 0.076 62.223 62.100 0.079 0.000 0.965 214 T CB 1.310 70.221 68.868 0.071 0.000 0.927 214 T HN 0.462 nan 8.240 nan 0.000 0.448 215 T N 2.764 117.351 114.554 0.056 0.000 2.797 215 T HA 0.623 4.974 4.350 0.001 0.000 0.279 215 T C -0.470 174.222 174.700 -0.013 0.000 0.991 215 T CA -0.625 61.476 62.100 0.001 0.000 0.979 215 T CB 1.829 70.659 68.868 -0.064 0.000 0.943 215 T HN 0.372 nan 8.240 nan 0.000 0.444 216 V N 2.743 122.651 119.914 -0.011 0.000 2.769 216 V HA 0.503 4.623 4.120 0.001 0.000 0.312 216 V C -0.601 175.473 176.094 -0.034 0.000 1.061 216 V CA -1.004 61.277 62.300 -0.032 0.000 0.931 216 V CB 2.103 33.889 31.823 -0.062 0.000 1.010 216 V HN 0.760 nan 8.190 nan 0.000 0.433 217 K N 3.240 123.617 120.400 -0.039 0.000 2.234 217 K HA 0.690 5.011 4.320 0.001 0.000 0.282 217 K C -1.263 175.314 176.600 -0.039 0.000 1.039 217 K CA -0.330 55.937 56.287 -0.032 0.000 0.928 217 K CB 1.661 34.143 32.500 -0.031 0.000 1.039 217 K HN 0.493 nan 8.250 nan 0.000 0.470 218 V N 4.130 124.031 119.914 -0.022 0.000 2.876 218 V HA 0.373 4.494 4.120 0.001 0.000 0.312 218 V C -2.430 173.643 176.094 -0.034 0.000 1.085 218 V CA -2.236 60.046 62.300 -0.031 0.000 0.945 218 V CB 1.781 33.614 31.823 0.017 0.000 1.017 218 V HN 0.745 nan 8.190 nan 0.000 0.428 219 P HA 0.313 nan 4.420 nan 0.000 0.282 219 P C -0.904 176.337 177.300 -0.100 0.000 1.274 219 P CA -0.315 62.741 63.100 -0.072 0.000 0.770 219 P CB 0.982 32.637 31.700 -0.074 0.000 0.867 220 M N 5.326 124.854 119.600 -0.119 0.000 2.088 220 M HA 0.349 4.829 4.480 0.001 0.000 0.346 220 M C -0.206 175.932 176.300 -0.271 0.000 1.111 220 M CA -0.674 54.522 55.300 -0.172 0.000 1.017 220 M CB 0.505 33.016 32.600 -0.149 0.000 1.568 220 M HN 0.254 nan 8.290 nan 0.000 0.445 221 M N 3.980 123.348 119.600 -0.387 0.000 2.277 221 M HA 0.476 4.957 4.480 0.001 0.000 0.350 221 M C -0.605 175.408 176.300 -0.479 0.000 1.180 221 M CA -0.231 54.748 55.300 -0.536 0.000 1.103 221 M CB 0.923 32.939 32.600 -0.974 0.000 1.577 221 M HN 0.438 nan 8.290 nan 0.000 0.459 222 K N 2.021 122.334 120.400 -0.145 0.000 2.443 222 K HA 0.626 4.946 4.320 0.001 0.000 0.252 222 K C -1.185 175.628 176.600 0.355 0.000 0.933 222 K CA -0.769 55.544 56.287 0.042 0.000 0.792 222 K CB 3.158 35.547 32.500 -0.184 0.000 1.185 222 K HN 0.617 nan 8.250 nan 0.000 0.425 223 R N 2.732 123.448 120.500 0.359 0.000 2.725 223 R HA 0.493 4.834 4.340 0.001 0.000 0.277 223 R C -1.840 174.607 176.300 0.245 0.000 0.987 223 R CA -0.904 55.328 56.100 0.220 0.000 0.901 223 R CB 1.352 31.671 30.300 0.032 0.000 1.207 223 R HN 0.499 nan 8.270 nan 0.000 0.463 224 L N 2.921 124.198 121.223 0.091 0.000 2.333 224 L HA 0.820 5.160 4.340 0.001 0.000 0.280 224 L C -0.526 176.255 176.870 -0.149 0.000 1.004 224 L CA 0.305 55.179 54.840 0.058 0.000 0.820 224 L CB 1.804 43.878 42.059 0.026 0.000 1.247 224 L HN 0.859 nan 8.230 nan 0.000 0.416 225 G N 3.767 112.383 108.800 -0.306 0.000 2.335 225 G HA2 0.296 4.257 3.960 0.001 0.000 0.291 225 G HA3 0.296 4.257 3.960 0.001 0.000 0.291 225 G C -1.847 172.615 174.900 -0.730 0.000 1.261 225 G CA -0.872 43.893 45.100 -0.559 0.000 0.871 225 G HN 0.508 nan 8.290 nan 0.000 0.491 226 M N 0.726 119.918 119.600 -0.681 0.000 2.061 226 M HA 0.793 5.274 4.480 0.001 0.000 0.346 226 M C -1.673 174.383 176.300 -0.407 0.000 1.112 226 M CA -0.782 54.287 55.300 -0.385 0.000 1.021 226 M CB 0.052 32.518 32.600 -0.224 0.000 1.530 226 M HN 0.301 nan 8.290 nan 0.000 0.437 227 F N 1.645 121.554 119.950 -0.069 0.000 2.598 227 F HA 0.449 4.977 4.527 0.001 0.000 0.327 227 F C 0.824 176.598 175.800 -0.043 0.000 1.057 227 F CA -1.044 56.907 58.000 -0.082 0.000 0.957 227 F CB 1.267 40.205 39.000 -0.103 0.000 1.278 227 F HN 0.436 nan 8.300 nan 0.000 0.484 228 N N 2.692 121.504 118.700 0.186 0.000 3.124 228 N HA 0.208 4.948 4.740 0.001 0.000 0.284 228 N C -1.118 174.437 175.510 0.074 0.000 1.209 228 N CA 0.274 53.385 53.050 0.101 0.000 1.149 228 N CB -0.302 38.223 38.487 0.063 0.000 1.434 228 N HN 0.559 nan 8.380 nan 0.000 0.529 229 I N 0.925 121.563 120.570 0.113 0.000 2.892 229 I HA 0.355 4.526 4.170 0.001 0.000 0.306 229 I C -0.959 175.289 176.117 0.218 0.000 1.078 229 I CA -0.530 60.844 61.300 0.123 0.000 1.032 229 I CB 1.783 39.837 38.000 0.090 0.000 1.229 229 I HN 0.348 nan 8.210 nan 0.000 0.435 230 Q N 4.488 124.460 119.800 0.286 0.000 2.854 230 Q HA 0.405 4.746 4.340 0.001 0.000 0.328 230 Q C -1.673 174.470 176.000 0.238 0.000 0.808 230 Q CA -0.997 54.975 55.803 0.281 0.000 0.817 230 Q CB 1.813 30.661 28.738 0.184 0.000 1.377 230 Q HN 0.648 nan 8.270 nan 0.000 0.497 231 H N -0.446 118.540 119.070 -0.140 0.000 2.966 231 H HA 0.450 5.007 4.556 0.001 0.000 0.347 231 H C -1.809 173.420 175.328 -0.165 0.000 1.048 231 H CA -0.525 55.296 56.048 -0.378 0.000 1.295 231 H CB 1.769 30.880 29.762 -1.086 0.000 1.744 231 H HN 0.770 nan 8.280 nan 0.000 0.513 232 C N 5.659 124.770 119.300 -0.315 0.000 2.295 232 C HA 0.184 4.645 4.460 0.001 0.000 0.331 232 C C 1.883 176.748 174.990 -0.207 0.000 1.280 232 C CA -0.555 58.403 59.018 -0.100 0.000 1.746 232 C CB 0.582 28.352 27.740 0.051 0.000 2.328 232 C HN 0.912 nan 8.230 nan 0.000 0.521 233 K N 3.040 123.424 120.400 -0.026 0.000 2.211 233 K HA -0.098 4.223 4.320 0.001 0.000 0.203 233 K C 1.798 178.415 176.600 0.028 0.000 1.050 233 K CA 1.342 57.643 56.287 0.023 0.000 0.945 233 K CB 0.045 32.575 32.500 0.050 0.000 0.732 233 K HN 0.644 nan 8.250 nan 0.000 0.451 234 K N 0.684 121.096 120.400 0.019 0.000 1.980 234 K HA -0.183 4.137 4.320 0.001 0.000 0.223 234 K C 1.934 178.577 176.600 0.072 0.000 1.052 234 K CA 1.801 58.112 56.287 0.040 0.000 0.974 234 K CB -0.392 32.113 32.500 0.008 0.000 0.734 234 K HN 0.215 nan 8.250 nan 0.000 0.447 235 L N 1.293 122.518 121.223 0.004 0.000 2.599 235 L HA 0.039 4.380 4.340 0.001 0.000 0.230 235 L C 0.365 177.201 176.870 -0.056 0.000 1.141 235 L CA -0.111 54.690 54.840 -0.066 0.000 0.877 235 L CB -0.058 42.022 42.059 0.036 0.000 1.009 235 L HN 0.184 nan 8.230 nan 0.000 0.447 236 S N 0.225 115.925 115.700 0.001 0.000 3.491 236 S HA -0.170 4.300 4.470 0.001 0.000 0.371 236 S C 0.233 174.768 174.600 -0.107 0.000 0.980 236 S CA 0.636 58.836 58.200 0.000 0.000 1.204 236 S CB -0.807 62.540 63.200 0.246 0.000 0.915 236 S HN 0.593 nan 8.310 nan 0.000 0.482 237 S N -1.539 113.945 115.700 -0.359 0.000 2.656 237 S HA 0.686 5.157 4.470 0.001 0.000 0.273 237 S C -0.990 173.307 174.600 -0.505 0.000 1.168 237 S CA -0.986 57.078 58.200 -0.225 0.000 0.817 237 S CB 0.792 63.995 63.200 0.005 0.000 1.146 237 S HN 0.439 nan 8.310 nan 0.000 0.475 238 W N 1.040 122.300 121.300 -0.067 0.000 2.381 238 W HA 0.675 5.335 4.660 0.001 0.000 0.329 238 W C -0.710 175.732 176.519 -0.128 0.000 1.157 238 W CA -0.302 57.036 57.345 -0.010 0.000 1.240 238 W CB 0.930 30.421 29.460 0.051 0.000 1.199 238 W HN 0.284 nan 8.180 nan 0.000 0.579 239 V N 4.399 124.340 119.914 0.044 0.000 2.638 239 V HA 0.429 4.550 4.120 0.001 0.000 0.306 239 V C -1.154 174.779 176.094 -0.268 0.000 1.052 239 V CA -1.034 61.059 62.300 -0.344 0.000 0.885 239 V CB 1.550 32.900 31.823 -0.787 0.000 0.999 239 V HN 0.313 nan 8.190 nan 0.000 0.424 240 L N 6.250 127.295 121.223 -0.297 0.000 2.362 240 L HA 0.802 5.142 4.340 0.001 0.000 0.275 240 L C -1.302 175.455 176.870 -0.188 0.000 0.998 240 L CA -0.163 54.578 54.840 -0.165 0.000 0.820 240 L CB 1.638 43.652 42.059 -0.076 0.000 1.270 240 L HN 0.522 nan 8.230 nan 0.000 0.415 241 L N 5.685 126.832 121.223 -0.127 0.000 2.346 241 L HA 0.656 4.996 4.340 0.001 0.000 0.276 241 L C -0.420 176.447 176.870 -0.005 0.000 1.006 241 L CA -0.230 54.561 54.840 -0.081 0.000 0.817 241 L CB 1.835 43.859 42.059 -0.059 0.000 1.272 241 L HN 0.522 nan 8.230 nan 0.000 0.421 242 M N 2.840 122.461 119.600 0.034 0.000 2.243 242 M HA 0.467 4.947 4.480 0.001 0.000 0.324 242 M C -0.572 175.751 176.300 0.039 0.000 1.031 242 M CA -0.569 54.741 55.300 0.017 0.000 0.949 242 M CB 2.055 34.663 32.600 0.012 0.000 1.615 242 M HN 0.531 nan 8.290 nan 0.000 0.430 243 K N 1.757 122.177 120.400 0.033 0.000 2.139 243 K HA 0.596 4.917 4.320 0.001 0.000 0.243 243 K C -1.263 175.311 176.600 -0.042 0.000 0.983 243 K CA -0.553 55.756 56.287 0.037 0.000 0.890 243 K CB 1.509 34.059 32.500 0.084 0.000 1.090 243 K HN 0.427 nan 8.250 nan 0.000 0.445 244 Y N 0.518 120.976 120.300 0.264 0.000 2.420 244 Y HA 0.245 4.796 4.550 0.001 0.000 0.334 244 Y C 0.274 176.256 175.900 0.137 0.000 1.094 244 Y CA -0.987 57.232 58.100 0.198 0.000 1.126 244 Y CB 1.021 39.580 38.460 0.166 0.000 1.217 244 Y HN 0.190 nan 8.280 nan 0.000 0.462 245 L N 3.826 125.204 121.223 0.258 0.000 2.623 245 L HA 0.332 4.673 4.340 0.001 0.000 0.281 245 L C 0.648 177.612 176.870 0.157 0.000 1.150 245 L CA 0.418 55.357 54.840 0.165 0.000 0.965 245 L CB -1.212 40.917 42.059 0.117 0.000 1.303 245 L HN 0.984 nan 8.230 nan 0.000 0.467 246 G N 2.934 111.823 108.800 0.149 0.000 2.356 246 G HA2 -0.103 3.857 3.960 0.001 0.000 0.266 246 G HA3 -0.103 3.857 3.960 0.001 0.000 0.266 246 G C -0.794 174.183 174.900 0.129 0.000 1.312 246 G CA -0.702 44.476 45.100 0.130 0.000 0.922 246 G HN 0.357 nan 8.290 nan 0.000 0.480 247 N N 1.492 120.260 118.700 0.113 0.000 2.761 247 N HA 0.641 5.381 4.740 0.001 0.000 0.317 247 N C -0.143 175.425 175.510 0.098 0.000 1.546 247 N CA 0.738 53.843 53.050 0.092 0.000 1.015 247 N CB 0.704 39.226 38.487 0.058 0.000 1.343 247 N HN 1.063 nan 8.380 nan 0.000 0.504 248 A N -0.679 122.241 122.820 0.167 0.000 2.612 248 A HA 0.797 5.117 4.320 0.001 0.000 0.293 248 A C -0.762 177.044 177.584 0.370 0.000 1.075 248 A CA -0.422 51.732 52.037 0.196 0.000 0.680 248 A CB 1.451 20.518 19.000 0.113 0.000 1.279 248 A HN 0.052 nan 8.150 nan 0.000 0.411 249 T N 0.029 114.772 114.554 0.316 0.000 2.889 249 T HA 0.734 5.085 4.350 0.001 0.000 0.315 249 T C -0.690 174.152 174.700 0.236 0.000 1.291 249 T CA 0.220 62.486 62.100 0.277 0.000 1.028 249 T CB 1.813 70.764 68.868 0.139 0.000 1.235 249 T HN 1.877 nan 8.240 nan 0.000 0.491 250 A N 2.102 125.035 122.820 0.188 0.000 2.350 250 A HA 0.925 5.245 4.320 0.001 0.000 0.324 250 A C -0.951 176.500 177.584 -0.221 0.000 1.118 250 A CA -0.716 51.348 52.037 0.044 0.000 0.783 250 A CB 0.558 19.727 19.000 0.282 0.000 1.236 250 A HN 0.778 nan 8.150 nan 0.000 0.457 251 I N 1.497 121.797 120.570 -0.450 0.000 2.466 251 I HA 0.450 4.621 4.170 0.001 0.000 0.289 251 I C -1.481 174.177 176.117 -0.766 0.000 1.026 251 I CA -0.189 60.800 61.300 -0.518 0.000 1.078 251 I CB 1.680 39.483 38.000 -0.328 0.000 1.249 251 I HN 0.509 nan 8.210 nan 0.000 0.429 252 F N 5.298 125.059 119.950 -0.314 0.000 2.495 252 F HA 0.536 5.064 4.527 0.002 0.000 0.327 252 F C -0.501 175.075 175.800 -0.373 0.000 1.103 252 F CA -0.598 57.304 58.000 -0.162 0.000 0.949 252 F CB 1.535 40.480 39.000 -0.091 0.000 1.142 252 F HN 0.188 nan 8.300 nan 0.000 0.457 253 F N 4.301 124.310 119.950 0.100 0.000 2.359 253 F HA 0.389 4.917 4.527 0.001 0.000 0.369 253 F C -0.577 175.278 175.800 0.091 0.000 1.084 253 F CA -0.764 57.260 58.000 0.041 0.000 1.096 253 F CB 1.238 40.235 39.000 -0.006 0.000 1.335 253 F HN 0.167 nan 8.300 nan 0.000 0.457 254 L N 7.515 128.883 121.223 0.240 0.000 2.259 254 L HA 0.575 4.916 4.340 0.001 0.000 0.288 254 L C -2.385 174.622 176.870 0.228 0.000 1.051 254 L CA -2.763 52.208 54.840 0.218 0.000 0.824 254 L CB 0.126 42.297 42.059 0.186 0.000 1.206 254 L HN 0.132 nan 8.230 nan 0.000 0.429 255 P HA 0.114 nan 4.420 nan 0.000 0.269 255 P C -0.763 176.634 177.300 0.161 0.000 1.215 255 P CA -0.206 62.982 63.100 0.146 0.000 0.780 255 P CB 0.600 32.375 31.700 0.126 0.000 0.898 256 D N 0.135 120.624 120.400 0.149 0.000 2.363 256 D HA 0.046 4.687 4.640 0.001 0.000 0.240 256 D C 0.431 176.795 176.300 0.108 0.000 1.236 256 D CA 0.090 54.179 54.000 0.149 0.000 0.927 256 D CB 0.172 41.060 40.800 0.146 0.000 1.150 256 D HN 0.381 nan 8.370 nan 0.000 0.458 257 E N -0.404 119.847 120.200 0.085 0.000 2.257 257 E HA 0.317 4.668 4.350 0.001 0.000 0.278 257 E C 0.738 177.371 176.600 0.054 0.000 1.049 257 E CA 0.110 56.544 56.400 0.057 0.000 0.876 257 E CB 0.215 29.934 29.700 0.032 0.000 1.035 257 E HN 0.620 nan 8.360 nan 0.000 0.419 258 G N 4.893 113.728 108.800 0.057 0.000 2.225 258 G HA2 -0.253 3.708 3.960 0.001 0.000 0.254 258 G HA3 -0.253 3.708 3.960 0.001 0.000 0.254 258 G C 0.817 175.766 174.900 0.082 0.000 0.988 258 G CA 0.080 45.215 45.100 0.057 0.000 0.625 258 G HN 0.507 nan 8.290 nan 0.000 0.527 259 K N 0.165 120.626 120.400 0.101 0.000 2.551 259 K HA 0.373 4.693 4.320 0.001 0.000 0.204 259 K C 1.990 178.688 176.600 0.162 0.000 1.033 259 K CA 0.214 56.594 56.287 0.155 0.000 1.187 259 K CB 0.180 32.781 32.500 0.168 0.000 0.900 259 K HN 0.478 nan 8.250 nan 0.000 0.499 260 L N 0.860 122.159 121.223 0.126 0.000 2.044 260 L HA -0.084 4.256 4.340 0.001 0.000 0.205 260 L C 1.896 178.835 176.870 0.114 0.000 1.075 260 L CA 1.809 56.719 54.840 0.116 0.000 0.747 260 L CB -0.130 41.998 42.059 0.115 0.000 0.903 260 L HN 0.155 nan 8.230 nan 0.000 0.435 261 Q N -1.700 118.173 119.800 0.122 0.000 2.297 261 Q HA -0.212 4.128 4.340 0.001 0.000 0.204 261 Q C 2.013 178.087 176.000 0.123 0.000 0.962 261 Q CA 1.037 56.911 55.803 0.118 0.000 0.879 261 Q CB -0.150 28.653 28.738 0.109 0.000 0.947 261 Q HN 0.625 nan 8.270 nan 0.000 0.462 262 H N 1.286 120.381 119.070 0.042 0.000 2.290 262 H HA -0.177 4.380 4.556 0.001 0.000 0.298 262 H C 1.863 177.201 175.328 0.017 0.000 1.087 262 H CA 1.765 57.828 56.048 0.025 0.000 1.291 262 H CB -0.328 29.446 29.762 0.020 0.000 1.369 262 H HN 0.219 nan 8.280 nan 0.000 0.492 263 L N 1.006 122.120 121.223 -0.182 0.000 2.012 263 L HA -0.128 4.213 4.340 0.001 0.000 0.210 263 L C 2.019 178.774 176.870 -0.192 0.000 1.073 263 L CA 2.111 56.804 54.840 -0.246 0.000 0.748 263 L CB -0.840 41.172 42.059 -0.078 0.000 0.891 263 L HN 0.398 nan 8.230 nan 0.000 0.431 264 E N -0.564 119.598 120.200 -0.064 0.000 2.333 264 E HA -0.180 4.171 4.350 0.001 0.000 0.198 264 E C 1.583 178.183 176.600 0.001 0.000 1.007 264 E CA 1.212 57.615 56.400 0.005 0.000 0.845 264 E CB -0.144 29.648 29.700 0.154 0.000 0.766 264 E HN 0.731 nan 8.360 nan 0.000 0.507 265 N N -0.130 118.544 118.700 -0.044 0.000 2.414 265 N HA -0.062 4.678 4.740 0.001 0.000 0.177 265 N C 1.250 176.699 175.510 -0.101 0.000 1.062 265 N CA 0.099 53.133 53.050 -0.028 0.000 0.890 265 N CB 0.323 38.820 38.487 0.018 0.000 1.070 265 N HN -0.069 nan 8.380 nan 0.000 0.454 266 E N 1.073 121.164 120.200 -0.182 0.000 2.489 266 E HA 0.178 4.529 4.350 0.001 0.000 0.193 266 E C -0.283 176.186 176.600 -0.219 0.000 1.057 266 E CA -0.080 56.202 56.400 -0.197 0.000 0.866 266 E CB 0.092 29.605 29.700 -0.311 0.000 0.916 266 E HN 0.207 nan 8.360 nan 0.000 0.500 267 L N 0.493 121.563 121.223 -0.255 0.000 2.349 267 L HA 0.302 4.643 4.340 0.001 0.000 0.275 267 L C -0.131 176.313 176.870 -0.710 0.000 1.115 267 L CA 0.238 54.852 54.840 -0.377 0.000 0.820 267 L CB 1.415 43.313 42.059 -0.269 0.000 1.135 267 L HN -0.048 nan 8.230 nan 0.000 0.445 268 T N 0.332 114.451 114.554 -0.725 0.000 2.894 268 T HA 0.137 4.488 4.350 0.001 0.000 0.309 268 T C 0.542 174.937 174.700 -0.508 0.000 1.208 268 T CA -0.513 61.173 62.100 -0.690 0.000 1.016 268 T CB 1.487 70.165 68.868 -0.317 0.000 1.192 268 T HN 0.610 nan 8.240 nan 0.000 0.491 269 H N 1.618 120.463 119.070 -0.374 0.000 2.387 269 H HA -0.108 4.448 4.556 0.002 0.000 0.299 269 H C 0.989 176.310 175.328 -0.011 0.000 1.090 269 H CA 1.932 57.974 56.048 -0.009 0.000 1.332 269 H CB 0.263 30.067 29.762 0.071 0.000 1.386 269 H HN 0.572 nan 8.280 nan 0.000 0.516 270 D N 1.003 121.340 120.400 -0.105 0.000 2.103 270 D HA -0.179 4.462 4.640 0.001 0.000 0.190 270 D C 2.497 178.668 176.300 -0.215 0.000 0.997 270 D CA 1.462 55.379 54.000 -0.139 0.000 0.833 270 D CB -0.333 40.414 40.800 -0.090 0.000 0.961 270 D HN 0.468 nan 8.370 nan 0.000 0.447 271 I N 0.402 120.859 120.570 -0.188 0.000 2.208 271 I HA -0.263 3.908 4.170 0.001 0.000 0.245 271 I C 2.385 178.417 176.117 -0.142 0.000 1.097 271 I CA 0.541 61.711 61.300 -0.217 0.000 1.363 271 I CB -0.146 37.779 38.000 -0.124 0.000 1.051 271 I HN -0.047 nan 8.210 nan 0.000 0.413 272 I N 0.872 121.443 120.570 0.001 0.000 2.226 272 I HA -0.269 3.901 4.170 0.001 0.000 0.245 272 I C 2.576 178.693 176.117 -0.001 0.000 1.100 272 I CA 1.937 63.332 61.300 0.158 0.000 1.374 272 I CB -0.569 37.522 38.000 0.152 0.000 1.057 272 I HN 0.280 nan 8.210 nan 0.000 0.413 273 T N -1.540 112.877 114.554 -0.228 0.000 2.995 273 T HA -0.062 4.289 4.350 0.001 0.000 0.269 273 T C 1.938 176.579 174.700 -0.099 0.000 1.091 273 T CA 0.482 62.480 62.100 -0.171 0.000 1.128 273 T CB -0.117 68.604 68.868 -0.246 0.000 0.891 273 T HN 0.163 nan 8.240 nan 0.000 0.492 274 K N 0.777 121.073 120.400 -0.173 0.000 2.026 274 K HA 0.037 4.358 4.320 0.001 0.000 0.208 274 K C 1.867 178.385 176.600 -0.137 0.000 1.048 274 K CA 1.024 57.188 56.287 -0.206 0.000 0.929 274 K CB -0.541 31.729 32.500 -0.383 0.000 0.713 274 K HN 0.353 nan 8.250 nan 0.000 0.439 275 F N 1.202 121.143 119.950 -0.015 0.000 2.134 275 F HA -0.163 4.365 4.527 0.001 0.000 0.299 275 F C 2.185 177.983 175.800 -0.003 0.000 1.097 275 F CA 0.806 58.802 58.000 -0.006 0.000 1.264 275 F CB -0.716 38.281 39.000 -0.004 0.000 1.001 275 F HN -0.080 nan 8.300 nan 0.000 0.479 276 L N -0.101 121.233 121.223 0.186 0.000 2.353 276 L HA -0.169 4.171 4.340 0.001 0.000 0.220 276 L C 1.920 178.838 176.870 0.080 0.000 1.133 276 L CA 1.501 56.411 54.840 0.117 0.000 0.798 276 L CB -0.848 41.262 42.059 0.084 0.000 0.922 276 L HN 0.209 nan 8.230 nan 0.000 0.445 277 E N -1.633 118.603 120.200 0.061 0.000 2.385 277 E HA -0.022 4.328 4.350 0.001 0.000 0.194 277 E C 0.425 177.055 176.600 0.050 0.000 1.013 277 E CA -0.201 56.225 56.400 0.042 0.000 0.866 277 E CB 0.078 29.788 29.700 0.017 0.000 0.832 277 E HN 0.319 nan 8.360 nan 0.000 0.500 278 N N 1.542 120.285 118.700 0.072 0.000 2.497 278 N HA 0.013 4.753 4.740 0.001 0.000 0.271 278 N C -0.273 175.281 175.510 0.073 0.000 1.142 278 N CA 0.431 53.527 53.050 0.077 0.000 0.965 278 N CB 0.719 39.273 38.487 0.111 0.000 1.077 278 N HN 0.014 nan 8.380 nan 0.000 0.462 279 E N 0.687 120.921 120.200 0.058 0.000 2.812 279 E HA 0.099 4.450 4.350 0.001 0.000 0.211 279 E C -1.039 175.589 176.600 0.046 0.000 0.986 279 E CA -0.312 56.119 56.400 0.051 0.000 1.119 279 E CB 0.464 30.190 29.700 0.042 0.000 1.046 279 E HN 0.504 nan 8.360 nan 0.000 0.474 280 D N 2.051 122.484 120.400 0.055 0.000 2.338 280 D HA 0.112 4.753 4.640 0.001 0.000 0.255 280 D C 0.132 176.469 176.300 0.061 0.000 1.237 280 D CA 0.278 54.310 54.000 0.053 0.000 0.883 280 D CB 0.565 41.398 40.800 0.056 0.000 1.087 280 D HN -0.002 nan 8.370 nan 0.000 0.485 281 R N 2.216 122.744 120.500 0.047 0.000 2.607 281 R HA 0.755 5.096 4.340 0.001 0.000 0.261 281 R C 0.210 176.542 176.300 0.053 0.000 1.051 281 R CA -0.845 55.284 56.100 0.049 0.000 1.110 281 R CB 1.520 31.828 30.300 0.013 0.000 1.158 281 R HN 0.274 nan 8.270 nan 0.000 0.543 282 R N -0.618 119.921 120.500 0.066 0.000 2.680 282 R HA 0.229 4.569 4.340 0.001 0.000 0.269 282 R C -1.549 174.791 176.300 0.066 0.000 1.026 282 R CA -0.295 55.850 56.100 0.077 0.000 0.889 282 R CB 2.165 32.539 30.300 0.124 0.000 1.241 282 R HN 0.588 nan 8.270 nan 0.000 0.463 283 S N 1.312 117.041 115.700 0.047 0.000 2.438 283 S HA 0.818 5.289 4.470 0.001 0.000 0.293 283 S C -1.008 173.630 174.600 0.063 0.000 1.141 283 S CA -0.028 58.185 58.200 0.022 0.000 1.080 283 S CB 1.361 64.560 63.200 -0.001 0.000 0.978 283 S HN 0.652 nan 8.310 nan 0.000 0.479 284 A N 2.329 125.218 122.820 0.115 0.000 2.567 284 A HA 0.843 5.164 4.320 0.001 0.000 0.289 284 A C -0.696 176.976 177.584 0.147 0.000 1.177 284 A CA -0.742 51.354 52.037 0.099 0.000 0.694 284 A CB 1.303 20.342 19.000 0.065 0.000 1.292 284 A HN 0.592 nan 8.150 nan 0.000 0.425 285 S N 0.161 115.893 115.700 0.053 0.000 2.520 285 S HA 0.554 5.024 4.470 0.001 0.000 0.324 285 S C -1.116 173.504 174.600 0.032 0.000 1.069 285 S CA -0.384 57.871 58.200 0.092 0.000 1.121 285 S CB -0.184 63.031 63.200 0.024 0.000 0.971 285 S HN 1.123 nan 8.310 nan 0.000 0.463 286 L N 5.980 127.259 121.223 0.095 0.000 2.317 286 L HA 0.588 4.929 4.340 0.001 0.000 0.281 286 L C -0.833 176.138 176.870 0.169 0.000 1.024 286 L CA -0.056 54.723 54.840 -0.101 0.000 0.810 286 L CB 1.234 42.908 42.059 -0.641 0.000 1.240 286 L HN 0.750 nan 8.230 nan 0.000 0.427 287 H N 5.915 124.885 119.070 -0.167 0.000 2.800 287 H HA 0.541 5.098 4.556 0.001 0.000 0.322 287 H C -1.582 173.624 175.328 -0.203 0.000 0.979 287 H CA -0.768 55.194 56.048 -0.142 0.000 1.277 287 H CB 2.030 31.714 29.762 -0.131 0.000 1.484 287 H HN 0.441 nan 8.280 nan 0.000 0.512 288 L N 6.911 128.030 121.223 -0.174 0.000 2.470 288 L HA 0.435 4.776 4.340 0.001 0.000 0.268 288 L C -2.699 174.012 176.870 -0.265 0.000 0.964 288 L CA -1.982 52.706 54.840 -0.253 0.000 0.839 288 L CB 2.215 44.049 42.059 -0.376 0.000 1.276 288 L HN 0.354 nan 8.230 nan 0.000 0.403 289 P HA 0.123 nan 4.420 nan 0.000 0.272 289 P C -1.342 175.875 177.300 -0.138 0.000 1.230 289 P CA -0.427 62.616 63.100 -0.094 0.000 0.788 289 P CB 0.833 32.560 31.700 0.045 0.000 0.949 290 K N 1.925 122.251 120.400 -0.123 0.000 2.234 290 K HA 0.463 4.784 4.320 0.001 0.000 0.282 290 K C -0.755 175.813 176.600 -0.053 0.000 1.039 290 K CA -0.448 55.785 56.287 -0.090 0.000 0.928 290 K CB 0.192 32.632 32.500 -0.100 0.000 1.039 290 K HN 0.441 nan 8.250 nan 0.000 0.470 291 L N 1.950 123.156 121.223 -0.029 0.000 2.393 291 L HA 0.463 4.804 4.340 0.001 0.000 0.260 291 L C -1.014 175.830 176.870 -0.044 0.000 1.002 291 L CA -0.821 53.999 54.840 -0.033 0.000 0.818 291 L CB 2.594 44.650 42.059 -0.004 0.000 1.369 291 L HN 0.646 nan 8.230 nan 0.000 0.412 292 S N 2.964 118.628 115.700 -0.059 0.000 2.614 292 S HA 0.747 5.218 4.470 0.001 0.000 0.275 292 S C -0.940 173.614 174.600 -0.077 0.000 1.161 292 S CA -0.565 57.591 58.200 -0.073 0.000 0.969 292 S CB 2.110 65.274 63.200 -0.059 0.000 1.059 292 S HN 0.580 nan 8.310 nan 0.000 0.482 293 I N 0.101 120.609 120.570 -0.103 0.000 3.006 293 I HA 0.902 5.073 4.170 0.001 0.000 0.306 293 I C -0.741 175.337 176.117 -0.066 0.000 1.250 293 I CA -0.637 60.620 61.300 -0.072 0.000 0.996 293 I CB 2.410 40.380 38.000 -0.049 0.000 1.261 293 I HN 0.631 nan 8.210 nan 0.000 0.442 294 T N 0.756 115.307 114.554 -0.004 0.000 2.907 294 T HA 0.932 5.283 4.350 0.001 0.000 0.290 294 T C -0.247 174.495 174.700 0.070 0.000 1.066 294 T CA -0.698 61.424 62.100 0.036 0.000 1.012 294 T CB 1.676 70.539 68.868 -0.009 0.000 1.184 294 T HN 1.205 nan 8.240 nan 0.000 0.522 295 G N -0.039 108.781 108.800 0.033 0.000 2.719 295 G HA2 0.587 4.548 3.960 0.001 0.000 0.298 295 G HA3 0.587 4.548 3.960 0.001 0.000 0.298 295 G C -1.317 173.256 174.900 -0.545 0.000 1.411 295 G CA -0.842 44.120 45.100 -0.230 0.000 0.991 295 G HN 0.852 nan 8.290 nan 0.000 0.509 296 T N 1.288 115.344 114.554 -0.831 0.000 2.965 296 T HA 0.552 4.903 4.350 0.001 0.000 0.306 296 T C -1.346 173.041 174.700 -0.521 0.000 0.991 296 T CA -0.301 61.502 62.100 -0.495 0.000 1.001 296 T CB 0.568 69.310 68.868 -0.211 0.000 0.984 296 T HN 0.447 nan 8.240 nan 0.000 0.446 297 Y N 0.817 121.181 120.300 0.106 0.000 2.477 297 Y HA 0.558 5.109 4.550 0.002 0.000 0.347 297 Y C -0.182 175.780 175.900 0.103 0.000 0.981 297 Y CA -1.395 56.761 58.100 0.094 0.000 1.033 297 Y CB 1.702 40.223 38.460 0.102 0.000 1.245 297 Y HN 0.533 nan 8.280 nan 0.000 0.455 298 D N 2.674 123.200 120.400 0.210 0.000 2.454 298 D HA 0.273 4.914 4.640 0.001 0.000 0.225 298 D C -0.156 176.168 176.300 0.040 0.000 1.081 298 D CA -0.108 53.961 54.000 0.115 0.000 0.864 298 D CB 0.741 41.575 40.800 0.056 0.000 1.040 298 D HN 0.645 nan 8.370 nan 0.000 0.517 299 L N 3.221 124.476 121.223 0.054 0.000 2.599 299 L HA 0.092 4.433 4.340 0.001 0.000 0.230 299 L C 2.163 178.961 176.870 -0.119 0.000 1.141 299 L CA 0.065 54.906 54.840 0.001 0.000 0.877 299 L CB -0.029 42.080 42.059 0.084 0.000 1.009 299 L HN 0.448 nan 8.230 nan 0.000 0.447 300 K N -0.189 120.048 120.400 -0.273 0.000 2.089 300 K HA -0.199 4.122 4.320 0.001 0.000 0.210 300 K C 2.114 178.479 176.600 -0.392 0.000 1.048 300 K CA 1.897 57.758 56.287 -0.711 0.000 0.926 300 K CB -0.014 32.023 32.500 -0.773 0.000 0.714 300 K HN 0.270 nan 8.250 nan 0.000 0.448 301 S N 0.083 115.643 115.700 -0.234 0.000 2.406 301 S HA -0.035 4.436 4.470 0.001 0.000 0.224 301 S C 1.947 176.478 174.600 -0.114 0.000 1.030 301 S CA 0.722 58.831 58.200 -0.152 0.000 0.958 301 S CB 0.210 63.346 63.200 -0.107 0.000 0.811 301 S HN 0.030 nan 8.310 nan 0.000 0.489 302 V N 1.768 121.609 119.914 -0.123 0.000 3.052 302 V HA 0.156 4.277 4.120 0.001 0.000 0.254 302 V C 1.786 177.807 176.094 -0.122 0.000 1.100 302 V CA 0.838 63.060 62.300 -0.129 0.000 1.112 302 V CB -0.569 31.149 31.823 -0.175 0.000 0.738 302 V HN 0.391 nan 8.190 nan 0.000 0.469 303 L N 0.489 121.650 121.223 -0.103 0.000 2.418 303 L HA 0.104 4.445 4.340 0.001 0.000 0.218 303 L C 2.541 179.405 176.870 -0.009 0.000 1.125 303 L CA 1.044 55.848 54.840 -0.060 0.000 0.835 303 L CB -0.817 41.209 42.059 -0.054 0.000 0.953 303 L HN 0.459 nan 8.230 nan 0.000 0.454 304 G N -0.334 108.448 108.800 -0.031 0.000 2.459 304 G HA2 -0.338 3.623 3.960 0.001 0.000 0.217 304 G HA3 -0.338 3.623 3.960 0.001 0.000 0.217 304 G C 1.439 176.328 174.900 -0.018 0.000 1.183 304 G CA 0.492 45.587 45.100 -0.009 0.000 0.776 304 G HN 0.235 nan 8.290 nan 0.000 0.552 305 Q N -0.223 119.549 119.800 -0.047 0.000 2.135 305 Q HA 0.082 4.423 4.340 0.001 0.000 0.204 305 Q C 2.370 178.344 176.000 -0.044 0.000 0.981 305 Q CA 0.847 56.616 55.803 -0.056 0.000 0.856 305 Q CB -0.359 28.328 28.738 -0.084 0.000 0.902 305 Q HN 0.496 nan 8.270 nan 0.000 0.425 306 L N -1.262 119.940 121.223 -0.035 0.000 2.612 306 L HA 0.179 4.520 4.340 0.001 0.000 0.230 306 L C 0.738 177.613 176.870 0.009 0.000 1.140 306 L CA 0.493 55.327 54.840 -0.009 0.000 0.896 306 L CB 0.034 42.101 42.059 0.014 0.000 1.065 306 L HN 0.399 nan 8.230 nan 0.000 0.447 307 G N 0.739 109.541 108.800 0.004 0.000 2.165 307 G HA2 -0.238 3.723 3.960 0.001 0.000 0.226 307 G HA3 -0.238 3.723 3.960 0.001 0.000 0.226 307 G C -0.003 174.908 174.900 0.019 0.000 1.035 307 G CA -0.295 44.812 45.100 0.011 0.000 0.744 307 G HN 0.267 nan 8.290 nan 0.000 0.501 308 I N 1.398 121.986 120.570 0.031 0.000 2.437 308 I HA 0.414 4.584 4.170 0.001 0.000 0.279 308 I C 1.025 177.219 176.117 0.128 0.000 1.028 308 I CA -0.047 61.276 61.300 0.039 0.000 1.142 308 I CB 1.411 39.404 38.000 -0.012 0.000 1.266 308 I HN 0.232 nan 8.210 nan 0.000 0.461 309 T N -0.564 114.055 114.554 0.109 0.000 3.028 309 T HA 0.165 4.515 4.350 0.001 0.000 0.262 309 T C 1.317 176.100 174.700 0.138 0.000 0.916 309 T CA -0.245 61.963 62.100 0.181 0.000 0.873 309 T CB 0.294 69.222 68.868 0.101 0.000 1.232 309 T HN 0.322 nan 8.240 nan 0.000 0.529 310 K N 1.182 121.609 120.400 0.045 0.000 2.243 310 K HA 0.172 4.493 4.320 0.001 0.000 0.201 310 K C 1.811 178.391 176.600 -0.033 0.000 1.051 310 K CA 0.699 56.995 56.287 0.016 0.000 0.970 310 K CB 0.076 32.580 32.500 0.007 0.000 0.755 310 K HN 0.227 nan 8.250 nan 0.000 0.465 311 V N 0.452 120.289 119.914 -0.129 0.000 2.809 311 V HA -0.135 3.986 4.120 0.001 0.000 0.256 311 V C 1.383 177.301 176.094 -0.293 0.000 1.080 311 V CA 1.328 63.474 62.300 -0.256 0.000 1.102 311 V CB -0.523 31.051 31.823 -0.415 0.000 0.705 311 V HN 0.174 nan 8.190 nan 0.000 0.475 312 F N -0.181 119.782 119.950 0.021 0.000 2.765 312 F HA 0.292 4.820 4.527 0.001 0.000 0.302 312 F C 1.384 177.183 175.800 -0.002 0.000 1.111 312 F CA 0.296 58.300 58.000 0.006 0.000 1.359 312 F CB 0.144 39.149 39.000 0.008 0.000 1.097 312 F HN 0.066 nan 8.300 nan 0.000 0.577 313 S N -0.524 115.246 115.700 0.118 0.000 2.759 313 S HA 0.262 4.733 4.470 0.001 0.000 0.310 313 S C 1.081 175.702 174.600 0.034 0.000 1.123 313 S CA -0.762 57.484 58.200 0.077 0.000 0.959 313 S CB 0.692 63.932 63.200 0.067 0.000 1.172 313 S HN 0.051 nan 8.310 nan 0.000 0.539 314 N N 0.953 119.670 118.700 0.028 0.000 2.635 314 N HA -0.030 4.711 4.740 0.001 0.000 0.191 314 N C 1.167 176.681 175.510 0.006 0.000 1.155 314 N CA 0.718 53.776 53.050 0.014 0.000 0.927 314 N CB -0.333 38.162 38.487 0.014 0.000 0.976 314 N HN 0.655 nan 8.380 nan 0.000 0.448 315 G N -0.601 108.204 108.800 0.008 0.000 3.088 315 G HA2 0.299 4.260 3.960 0.001 0.000 0.217 315 G HA3 0.299 4.260 3.960 0.001 0.000 0.217 315 G C 0.537 175.432 174.900 -0.008 0.000 1.159 315 G CA 0.054 45.155 45.100 0.002 0.000 0.760 315 G HN 0.332 nan 8.290 nan 0.000 0.550 316 A N 0.232 123.043 122.820 -0.016 0.000 2.425 316 A HA 0.459 4.780 4.320 0.001 0.000 0.242 316 A C -0.319 177.243 177.584 -0.038 0.000 1.077 316 A CA -0.094 51.923 52.037 -0.034 0.000 0.781 316 A CB 0.441 19.410 19.000 -0.052 0.000 1.020 316 A HN 0.162 nan 8.150 nan 0.000 0.494 317 D N 1.924 122.297 120.400 -0.045 0.000 2.389 317 D HA 0.421 5.061 4.640 0.001 0.000 0.256 317 D C -1.238 175.013 176.300 -0.082 0.000 1.239 317 D CA -0.189 53.778 54.000 -0.055 0.000 0.925 317 D CB 0.761 41.535 40.800 -0.043 0.000 1.145 317 D HN 0.331 nan 8.370 nan 0.000 0.542 318 L N 2.709 123.872 121.223 -0.100 0.000 3.100 318 L HA 0.203 4.544 4.340 0.001 0.000 0.259 318 L C 1.310 178.063 176.870 -0.194 0.000 1.316 318 L CA -0.032 54.714 54.840 -0.156 0.000 0.992 318 L CB 0.761 42.742 42.059 -0.129 0.000 1.390 318 L HN 0.136 nan 8.230 nan 0.000 0.550 319 S N -0.502 115.104 115.700 -0.158 0.000 2.593 319 S HA 0.079 4.550 4.470 0.001 0.000 0.217 319 S C 1.862 176.361 174.600 -0.169 0.000 0.966 319 S CA 0.585 58.701 58.200 -0.139 0.000 0.914 319 S CB 0.363 63.505 63.200 -0.097 0.000 0.776 319 S HN 0.615 nan 8.310 nan 0.000 0.523 320 G N 0.617 109.279 108.800 -0.231 0.000 2.939 320 G HA2 0.141 4.102 3.960 0.001 0.000 0.210 320 G HA3 0.141 4.102 3.960 0.001 0.000 0.210 320 G C 0.986 175.644 174.900 -0.404 0.000 1.160 320 G CA 0.153 45.106 45.100 -0.245 0.000 0.770 320 G HN 0.406 nan 8.290 nan 0.000 0.543 321 V N -0.708 118.897 119.914 -0.516 0.000 2.599 321 V HA 0.303 4.423 4.120 0.001 0.000 0.237 321 V C 0.965 176.844 176.094 -0.359 0.000 1.081 321 V CA 1.370 63.204 62.300 -0.776 0.000 1.107 321 V CB 0.757 32.088 31.823 -0.821 0.000 0.808 321 V HN 0.208 nan 8.190 nan 0.000 0.486 322 T N -1.129 113.271 114.554 -0.257 0.000 3.097 322 T HA 0.246 4.597 4.350 0.001 0.000 0.332 322 T C 0.194 174.831 174.700 -0.106 0.000 1.269 322 T CA -0.487 61.525 62.100 -0.146 0.000 1.076 322 T CB 1.898 70.692 68.868 -0.124 0.000 1.209 322 T HN 0.199 nan 8.240 nan 0.000 0.474 323 E N 2.187 122.342 120.200 -0.074 0.000 2.072 323 E HA -0.074 4.276 4.350 0.001 0.000 0.190 323 E C 1.615 178.190 176.600 -0.041 0.000 0.982 323 E CA 1.135 57.502 56.400 -0.055 0.000 0.803 323 E CB 0.185 29.861 29.700 -0.041 0.000 0.755 323 E HN 0.768 nan 8.360 nan 0.000 0.453 324 E N 0.697 120.877 120.200 -0.034 0.000 2.068 324 E HA -0.150 4.200 4.350 0.001 0.000 0.207 324 E C 0.545 177.135 176.600 -0.017 0.000 1.032 324 E CA 1.394 57.783 56.400 -0.019 0.000 0.839 324 E CB 0.025 29.720 29.700 -0.009 0.000 0.758 324 E HN 0.119 nan 8.360 nan 0.000 0.457 325 A N 0.085 122.893 122.820 -0.020 0.000 2.539 325 A HA 0.435 4.756 4.320 0.001 0.000 0.296 325 A C -2.660 174.909 177.584 -0.025 0.000 1.073 325 A CA -1.463 50.564 52.037 -0.017 0.000 0.700 325 A CB 1.119 20.116 19.000 -0.006 0.000 1.296 325 A HN -0.100 nan 8.150 nan 0.000 0.405 326 P HA 0.258 nan 4.420 nan 0.000 0.261 326 P C -0.648 176.640 177.300 -0.020 0.000 1.203 326 P CA 0.601 63.685 63.100 -0.026 0.000 0.767 326 P CB 0.172 31.859 31.700 -0.020 0.000 0.785 327 L N 3.925 125.133 121.223 -0.024 0.000 2.397 327 L HA 0.662 5.003 4.340 0.001 0.000 0.266 327 L C 0.977 177.833 176.870 -0.024 0.000 1.040 327 L CA -0.780 54.053 54.840 -0.011 0.000 0.800 327 L CB 0.930 42.998 42.059 0.015 0.000 1.324 327 L HN 0.413 nan 8.230 nan 0.000 0.469 328 K N -0.480 119.902 120.400 -0.030 0.000 2.658 328 K HA 0.495 4.816 4.320 0.001 0.000 0.293 328 K C -1.938 174.615 176.600 -0.078 0.000 1.026 328 K CA -0.979 55.278 56.287 -0.050 0.000 0.871 328 K CB 1.209 33.696 32.500 -0.022 0.000 1.524 328 K HN 0.146 nan 8.250 nan 0.000 0.400 329 L N 1.890 123.050 121.223 -0.105 0.000 2.312 329 L HA 0.338 4.679 4.340 0.001 0.000 0.281 329 L C 0.652 177.592 176.870 0.116 0.000 1.070 329 L CA 0.538 55.321 54.840 -0.094 0.000 0.805 329 L CB 1.577 43.461 42.059 -0.292 0.000 1.174 329 L HN 0.947 nan 8.230 nan 0.000 0.434 330 S N 1.261 116.994 115.700 0.054 0.000 2.578 330 S HA 0.404 4.874 4.470 0.001 0.000 0.228 330 S C 0.342 174.976 174.600 0.056 0.000 1.022 330 S CA -0.386 57.861 58.200 0.078 0.000 0.967 330 S CB 0.315 63.514 63.200 -0.002 0.000 0.914 330 S HN 0.528 nan 8.310 nan 0.000 0.515 331 K N 0.341 120.757 120.400 0.027 0.000 2.551 331 K HA 0.731 5.051 4.320 0.001 0.000 0.269 331 K C -1.998 174.618 176.600 0.027 0.000 0.949 331 K CA -0.527 55.757 56.287 -0.006 0.000 0.849 331 K CB 2.423 34.872 32.500 -0.086 0.000 1.411 331 K HN 0.124 nan 8.250 nan 0.000 0.432 332 A N 1.710 124.587 122.820 0.094 0.000 2.599 332 A HA 0.499 4.820 4.320 0.001 0.000 0.281 332 A C -1.492 176.224 177.584 0.219 0.000 1.137 332 A CA -0.528 51.623 52.037 0.189 0.000 0.767 332 A CB 0.843 20.109 19.000 0.443 0.000 1.266 332 A HN 0.267 nan 8.150 nan 0.000 0.420 333 V N 3.380 123.448 119.914 0.258 0.000 2.444 333 V HA 0.409 4.530 4.120 0.001 0.000 0.294 333 V C -0.582 175.759 176.094 0.411 0.000 1.022 333 V CA -0.453 62.043 62.300 0.327 0.000 0.850 333 V CB 1.518 33.567 31.823 0.378 0.000 0.992 333 V HN 0.921 nan 8.190 nan 0.000 0.426 334 H N 4.369 123.608 119.070 0.282 0.000 2.472 334 H HA 0.700 5.257 4.556 0.002 0.000 0.338 334 H C -0.538 174.934 175.328 0.240 0.000 1.133 334 H CA -0.620 55.609 56.048 0.302 0.000 1.216 334 H CB 1.491 31.478 29.762 0.376 0.000 1.497 334 H HN 0.634 nan 8.280 nan 0.000 0.500 335 K N 3.120 123.416 120.400 -0.175 0.000 2.468 335 K HA 0.766 5.087 4.320 0.001 0.000 0.252 335 K C -1.951 174.432 176.600 -0.362 0.000 0.932 335 K CA -0.794 55.357 56.287 -0.227 0.000 0.794 335 K CB 1.517 33.981 32.500 -0.059 0.000 1.241 335 K HN 0.688 nan 8.250 nan 0.000 0.428 336 A N 2.418 125.128 122.820 -0.184 0.000 2.539 336 A HA 0.748 5.069 4.320 0.001 0.000 0.296 336 A C -1.621 176.161 177.584 0.330 0.000 1.073 336 A CA -0.673 51.428 52.037 0.107 0.000 0.700 336 A CB 1.893 20.971 19.000 0.130 0.000 1.296 336 A HN 0.360 nan 8.150 nan 0.000 0.405 337 V N 1.270 121.371 119.914 0.312 0.000 2.760 337 V HA 0.745 4.865 4.120 0.001 0.000 0.309 337 V C -0.955 175.072 176.094 -0.111 0.000 1.077 337 V CA -0.463 61.885 62.300 0.080 0.000 0.910 337 V CB 1.584 33.439 31.823 0.053 0.000 1.008 337 V HN 1.139 nan 8.190 nan 0.000 0.424 338 L N 3.271 124.278 121.223 -0.359 0.000 2.409 338 L HA 0.953 5.293 4.340 0.001 0.000 0.262 338 L C -0.629 176.107 176.870 -0.222 0.000 0.992 338 L CA 0.281 54.871 54.840 -0.417 0.000 0.817 338 L CB 2.864 44.276 42.059 -1.079 0.000 1.350 338 L HN 0.692 nan 8.230 nan 0.000 0.411 339 T N 5.233 119.705 114.554 -0.136 0.000 2.890 339 T HA 0.609 4.960 4.350 0.001 0.000 0.295 339 T C -0.583 174.100 174.700 -0.027 0.000 0.993 339 T CA -0.100 61.955 62.100 -0.076 0.000 0.979 339 T CB 0.758 69.588 68.868 -0.063 0.000 0.967 339 T HN 0.467 nan 8.240 nan 0.000 0.441 340 I N 4.384 124.968 120.570 0.023 0.000 2.362 340 I HA 0.446 4.616 4.170 0.001 0.000 0.289 340 I C -0.329 175.852 176.117 0.106 0.000 0.994 340 I CA -0.762 60.612 61.300 0.125 0.000 1.158 340 I CB 1.546 39.676 38.000 0.216 0.000 1.315 340 I HN 0.678 nan 8.210 nan 0.000 0.451 341 D N 4.887 125.377 120.400 0.150 0.000 2.808 341 D HA 0.217 4.858 4.640 0.001 0.000 0.249 341 D C 0.450 176.897 176.300 0.246 0.000 1.151 341 D CA -0.460 53.607 54.000 0.111 0.000 1.089 341 D CB 0.431 41.262 40.800 0.052 0.000 1.295 341 D HN 0.381 nan 8.370 nan 0.000 0.631 342 E N -0.271 120.041 120.200 0.187 0.000 2.371 342 E HA 0.008 4.358 4.350 0.001 0.000 0.194 342 E C 1.135 178.088 176.600 0.588 0.000 1.012 342 E CA 0.549 57.139 56.400 0.317 0.000 0.860 342 E CB 0.292 30.110 29.700 0.197 0.000 0.811 342 E HN 0.418 nan 8.360 nan 0.000 0.502 343 K N 0.276 120.881 120.400 0.341 0.000 2.352 343 K HA 0.182 4.503 4.320 0.001 0.000 0.194 343 K C 0.838 177.445 176.600 0.012 0.000 1.038 343 K CA 0.522 56.942 56.287 0.223 0.000 1.023 343 K CB 1.138 33.690 32.500 0.086 0.000 0.840 343 K HN 0.162 nan 8.250 nan 0.000 0.519 344 G N -0.301 108.357 108.800 -0.236 0.000 2.591 344 G HA2 0.040 4.000 3.960 0.001 0.000 0.104 344 G HA3 0.040 4.000 3.960 0.001 0.000 0.104 344 G C -1.286 173.253 174.900 -0.601 0.000 1.097 344 G CA -0.660 43.852 45.100 -0.980 0.000 1.076 344 G HN -0.036 nan 8.290 nan 0.000 0.485 345 T N 0.732 115.013 114.554 -0.455 0.000 2.932 345 T HA 0.600 4.951 4.350 0.001 0.000 0.318 345 T C -1.490 172.964 174.700 -0.409 0.000 1.265 345 T CA -0.321 61.622 62.100 -0.262 0.000 1.036 345 T CB 2.087 70.890 68.868 -0.108 0.000 1.209 345 T HN 0.964 nan 8.240 nan 0.000 0.484 346 E N 0.885 120.913 120.200 -0.286 0.000 2.292 346 E HA 0.804 5.155 4.350 0.001 0.000 0.272 346 E C -1.141 175.342 176.600 -0.196 0.000 0.881 346 E CA -1.223 54.947 56.400 -0.383 0.000 0.754 346 E CB 2.074 31.576 29.700 -0.330 0.000 1.201 346 E HN 0.705 nan 8.360 nan 0.000 0.425 347 A N 1.968 124.696 122.820 -0.153 0.000 2.437 347 A HA 1.003 5.324 4.320 0.001 0.000 0.292 347 A C -1.114 176.511 177.584 0.068 0.000 1.173 347 A CA -0.275 51.778 52.037 0.026 0.000 0.785 347 A CB 1.767 20.895 19.000 0.214 0.000 1.351 347 A HN 0.978 nan 8.150 nan 0.000 0.431 348 A N -1.184 121.752 122.820 0.192 0.000 2.593 348 A HA 0.956 5.276 4.320 0.001 0.000 0.290 348 A C -0.280 177.477 177.584 0.288 0.000 1.126 348 A CA -0.179 52.013 52.037 0.257 0.000 0.695 348 A CB 1.372 20.550 19.000 0.297 0.000 1.290 348 A HN 2.416 nan 8.150 nan 0.000 0.414 349 G N -1.375 107.597 108.800 0.286 0.000 2.720 349 G HA2 0.835 4.795 3.960 0.001 0.000 0.295 349 G HA3 0.835 4.795 3.960 0.001 0.000 0.295 349 G C -1.000 174.093 174.900 0.322 0.000 1.437 349 G CA 0.328 45.583 45.100 0.258 0.000 0.886 349 G HN 2.043 nan 8.290 nan 0.000 0.509 350 A N 0.490 123.485 122.820 0.292 0.000 2.549 350 A HA 0.877 5.198 4.320 0.001 0.000 0.297 350 A C -1.114 176.767 177.584 0.495 0.000 1.061 350 A CA -0.619 51.634 52.037 0.359 0.000 0.690 350 A CB 2.249 21.399 19.000 0.249 0.000 1.287 350 A HN 1.296 nan 8.150 nan 0.000 0.402 351 M N 1.470 121.347 119.600 0.462 0.000 2.518 351 M HA 0.837 5.318 4.480 0.001 0.000 0.300 351 M C -2.059 174.482 176.300 0.400 0.000 1.175 351 M CA -0.889 54.688 55.300 0.462 0.000 0.890 351 M CB 1.859 34.673 32.600 0.356 0.000 1.710 351 M HN 0.873 nan 8.290 nan 0.000 0.453 352 F N 5.325 125.384 119.950 0.181 0.000 2.585 352 F HA 0.729 5.257 4.527 0.002 0.000 0.319 352 F C -2.489 173.342 175.800 0.051 0.000 1.165 352 F CA -1.003 57.055 58.000 0.096 0.000 0.949 352 F CB 1.211 40.258 39.000 0.079 0.000 1.218 352 F HN 0.503 nan 8.300 nan 0.000 0.453 353 L N 5.922 126.851 121.223 -0.490 0.000 2.341 353 L HA 0.575 4.915 4.340 0.001 0.000 0.278 353 L C -0.805 175.561 176.870 -0.840 0.000 1.005 353 L CA -0.766 53.705 54.840 -0.614 0.000 0.818 353 L CB 2.128 43.921 42.059 -0.443 0.000 1.259 353 L HN 0.704 nan 8.230 nan 0.000 0.418 354 E N 2.649 122.377 120.200 -0.787 0.000 2.256 354 E HA 0.849 5.199 4.350 0.001 0.000 0.267 354 E C -1.443 174.866 176.600 -0.485 0.000 0.892 354 E CA -0.992 55.018 56.400 -0.651 0.000 0.775 354 E CB 2.568 31.982 29.700 -0.476 0.000 1.207 354 E HN 0.569 nan 8.360 nan 0.000 0.420 355 A N 3.361 125.849 122.820 -0.553 0.000 2.386 355 A HA 0.749 5.070 4.320 0.001 0.000 0.311 355 A C -0.527 176.923 177.584 -0.224 0.000 1.068 355 A CA -0.887 50.925 52.037 -0.376 0.000 0.743 355 A CB 0.665 19.398 19.000 -0.444 0.000 1.258 355 A HN 0.756 nan 8.150 nan 0.000 0.429 356 I N -1.235 119.263 120.570 -0.118 0.000 3.264 356 I HA 0.776 4.947 4.170 0.001 0.000 0.315 356 I C -2.988 173.110 176.117 -0.032 0.000 1.154 356 I CA -3.206 58.047 61.300 -0.079 0.000 0.962 356 I CB 2.396 40.353 38.000 -0.072 0.000 1.265 356 I HN 0.266 nan 8.210 nan 0.000 0.463 357 P HA 0.276 nan 4.420 nan 0.000 0.276 357 P C -0.422 176.872 177.300 -0.009 0.000 1.230 357 P CA -0.189 62.906 63.100 -0.009 0.000 0.776 357 P CB 0.603 32.302 31.700 -0.002 0.000 0.888 358 M N 0.000 119.596 119.600 -0.007 0.000 2.572 358 M HA 0.000 4.481 4.480 0.001 0.000 0.227 358 M CA 0.000 55.298 55.300 -0.003 0.000 0.988 358 M CB 0.000 32.598 32.600 -0.004 0.000 1.302 358 M HN 0.000 nan 8.290 nan 0.000 0.411