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 1ny0_1_A DATA FIRST_RESID 26 DATA SEQUENCE HPETLVKVKD AEDQLGARVG YIELDLNSGK ILESFRPEER FPMMSTFKVL DATA SEQUENCE LcGAVLSRVD AGQEQLGRRI HYSQNDLVEY SPVTEKHLTD GMTVRELcSA DATA SEQUENCE AITMSDNTAA NLLLTTIGGP KELTAFLHNM GDHVTRLDRW EPELNEAIPN DATA SEQUENCE DERDTTTPAA MATTLRKLLT GELLTLASRQ QLIDWMEADK VAGPLLRSAL DATA SEQUENCE PAGWFIADKS GAGXERGSRG IIAALGPXDG KPSRIVVIYT TGSQATMDER DATA SEQUENCE NRQIAEIGAS LIKHW 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 26 H HA 0.000 nan 4.556 nan 0.000 0.296 26 H C 0.000 175.283 175.328 -0.074 0.000 0.993 26 H CA 0.000 56.024 56.048 -0.041 0.000 1.023 26 H CB 0.000 29.727 29.762 -0.058 0.000 1.292 27 P HA -0.158 nan 4.420 nan 0.000 0.218 27 P C 0.999 178.340 177.300 0.067 0.000 1.146 27 P CA 1.046 64.163 63.100 0.027 0.000 0.813 27 P CB 0.527 32.197 31.700 -0.050 0.000 0.778 28 E N -0.419 119.878 120.200 0.161 0.000 2.204 28 E HA -0.086 4.263 4.350 -0.001 0.000 0.195 28 E C 1.937 178.467 176.600 -0.118 0.000 0.990 28 E CA 1.188 57.508 56.400 -0.134 0.000 0.821 28 E CB -0.993 28.294 29.700 -0.688 0.000 0.750 28 E HN 0.306 nan 8.360 nan 0.000 0.477 29 T N 1.489 115.999 114.554 -0.072 0.000 2.857 29 T HA -0.017 4.332 4.350 -0.001 0.000 0.266 29 T C 2.047 176.620 174.700 -0.211 0.000 1.048 29 T CA 0.487 62.526 62.100 -0.103 0.000 1.139 29 T CB -0.055 68.790 68.868 -0.038 0.000 0.874 29 T HN 0.114 nan 8.240 nan 0.000 0.455 30 L N 0.709 121.854 121.223 -0.130 0.000 2.201 30 L HA -0.041 4.298 4.340 -0.001 0.000 0.212 30 L C 2.583 179.341 176.870 -0.187 0.000 1.105 30 L CA 0.591 55.332 54.840 -0.166 0.000 0.775 30 L CB -0.663 41.418 42.059 0.038 0.000 0.913 30 L HN 0.145 nan 8.230 nan 0.000 0.440 31 V N 0.334 120.184 119.914 -0.107 0.000 2.332 31 V HA -0.301 3.819 4.120 -0.001 0.000 0.248 31 V C 2.619 178.632 176.094 -0.136 0.000 1.055 31 V CA 1.980 64.229 62.300 -0.086 0.000 1.038 31 V CB -0.408 31.386 31.823 -0.050 0.000 0.651 31 V HN 0.380 nan 8.190 nan 0.000 0.450 32 K N 0.183 120.484 120.400 -0.164 0.000 2.097 32 K HA -0.082 4.238 4.320 -0.001 0.000 0.205 32 K C 1.833 178.278 176.600 -0.258 0.000 1.050 32 K CA 1.512 57.694 56.287 -0.175 0.000 0.938 32 K CB -0.635 31.772 32.500 -0.155 0.000 0.718 32 K HN 0.277 nan 8.250 nan 0.000 0.442 33 V N 1.633 121.304 119.914 -0.405 0.000 2.343 33 V HA -0.208 3.912 4.120 -0.001 0.000 0.247 33 V C 2.530 178.294 176.094 -0.549 0.000 1.051 33 V CA 1.881 63.846 62.300 -0.558 0.000 1.036 33 V CB -0.512 30.791 31.823 -0.866 0.000 0.654 33 V HN 0.384 nan 8.190 nan 0.000 0.451 34 K N -0.041 120.047 120.400 -0.520 0.000 2.097 34 K HA -0.206 4.114 4.320 -0.001 0.000 0.205 34 K C 1.820 178.352 176.600 -0.113 0.000 1.050 34 K CA 1.669 57.802 56.287 -0.256 0.000 0.938 34 K CB -0.456 32.013 32.500 -0.051 0.000 0.718 34 K HN 0.473 nan 8.250 nan 0.000 0.442 35 D N 0.478 120.807 120.400 -0.119 0.000 2.144 35 D HA -0.139 4.500 4.640 -0.001 0.000 0.199 35 D C 1.732 177.993 176.300 -0.065 0.000 0.984 35 D CA 1.240 55.198 54.000 -0.070 0.000 0.834 35 D CB 0.030 40.788 40.800 -0.070 0.000 0.955 35 D HN 0.298 nan 8.370 nan 0.000 0.465 36 A N 1.331 124.090 122.820 -0.101 0.000 1.902 36 A HA -0.199 4.120 4.320 -0.001 0.000 0.217 36 A C 2.076 179.643 177.584 -0.029 0.000 1.181 36 A CA 1.262 53.255 52.037 -0.073 0.000 0.623 36 A CB -0.446 18.491 19.000 -0.105 0.000 0.818 36 A HN 0.170 nan 8.150 nan 0.000 0.443 37 E N -0.153 120.033 120.200 -0.023 0.000 2.085 37 E HA -0.204 4.146 4.350 -0.001 0.000 0.194 37 E C 1.417 178.042 176.600 0.043 0.000 0.994 37 E CA 1.305 57.734 56.400 0.048 0.000 0.801 37 E CB -0.230 29.538 29.700 0.114 0.000 0.743 37 E HN 0.566 nan 8.360 nan 0.000 0.453 38 D N 0.509 120.923 120.400 0.023 0.000 2.084 38 D HA -0.137 4.503 4.640 -0.001 0.000 0.196 38 D C 2.088 178.396 176.300 0.014 0.000 0.985 38 D CA 0.882 54.895 54.000 0.022 0.000 0.826 38 D CB -0.178 40.630 40.800 0.013 0.000 0.978 38 D HN 0.094 nan 8.370 nan 0.000 0.456 39 Q N 0.168 119.969 119.800 0.002 0.000 2.124 39 Q HA -0.041 4.298 4.340 -0.001 0.000 0.202 39 Q C 2.480 178.484 176.000 0.008 0.000 0.977 39 Q CA 0.673 56.476 55.803 -0.000 0.000 0.850 39 Q CB -0.249 28.482 28.738 -0.012 0.000 0.901 39 Q HN 0.396 nan 8.270 nan 0.000 0.429 40 L N -1.061 120.171 121.223 0.015 0.000 2.477 40 L HA 0.176 4.516 4.340 -0.001 0.000 0.220 40 L C 0.999 177.890 176.870 0.035 0.000 1.106 40 L CA 0.383 55.238 54.840 0.025 0.000 0.851 40 L CB -0.224 41.854 42.059 0.032 0.000 0.994 40 L HN 0.301 nan 8.230 nan 0.000 0.462 41 G N 1.077 109.899 108.800 0.038 0.000 2.295 41 G HA2 -0.091 3.868 3.960 -0.001 0.000 0.287 41 G HA3 -0.091 3.868 3.960 -0.001 0.000 0.287 41 G C 0.039 174.973 174.900 0.056 0.000 1.055 41 G CA 0.336 45.461 45.100 0.042 0.000 0.922 41 G HN 0.633 nan 8.290 nan 0.000 0.503 42 A N -0.997 121.868 122.820 0.076 0.000 2.599 42 A HA 0.863 5.183 4.320 -0.001 0.000 0.290 42 A C 0.035 177.708 177.584 0.149 0.000 1.101 42 A CA -0.698 51.400 52.037 0.101 0.000 0.674 42 A CB 0.905 19.967 19.000 0.103 0.000 1.277 42 A HN 0.563 nan 8.150 nan 0.000 0.419 43 R N -0.163 120.452 120.500 0.192 0.000 2.490 43 R HA 0.506 4.845 4.340 -0.001 0.000 0.280 43 R C -1.071 175.481 176.300 0.420 0.000 1.077 43 R CA -0.143 56.136 56.100 0.297 0.000 1.065 43 R CB 0.926 31.383 30.300 0.262 0.000 1.003 43 R HN 0.389 nan 8.270 nan 0.000 0.470 44 V N 1.668 121.834 119.914 0.420 0.000 2.588 44 V HA 0.474 4.593 4.120 -0.001 0.000 0.304 44 V C 0.280 176.588 176.094 0.357 0.000 1.042 44 V CA -0.831 61.631 62.300 0.270 0.000 0.877 44 V CB 2.070 33.946 31.823 0.088 0.000 0.996 44 V HN 0.960 nan 8.190 nan 0.000 0.425 45 G N 2.686 111.460 108.800 -0.044 0.000 2.388 45 G HA2 0.642 4.602 3.960 -0.001 0.000 0.330 45 G HA3 0.642 4.602 3.960 -0.001 0.000 0.330 45 G C -1.848 173.120 174.900 0.114 0.000 1.142 45 G CA -0.450 44.673 45.100 0.039 0.000 0.908 45 G HN 0.651 nan 8.290 nan 0.000 0.473 46 Y N 1.462 121.825 120.300 0.105 0.000 2.479 46 Y HA 0.705 5.252 4.550 -0.004 0.000 0.338 46 Y C -1.378 174.574 175.900 0.086 0.000 1.055 46 Y CA -1.219 56.911 58.100 0.049 0.000 1.023 46 Y CB 1.927 40.403 38.460 0.026 0.000 1.287 46 Y HN 0.613 nan 8.280 nan 0.000 0.447 47 I N 4.831 124.992 120.570 -0.683 0.000 2.775 47 I HA 0.398 4.567 4.170 -0.001 0.000 0.295 47 I C -1.870 173.829 176.117 -0.697 0.000 1.287 47 I CA -0.504 60.481 61.300 -0.525 0.000 1.029 47 I CB 2.115 40.011 38.000 -0.174 0.000 1.282 47 I HN 0.808 nan 8.210 nan 0.000 0.426 48 E N 7.729 127.659 120.200 -0.450 0.000 2.218 48 E HA 0.567 4.916 4.350 -0.001 0.000 0.263 48 E C -2.045 174.473 176.600 -0.137 0.000 0.879 48 E CA -0.584 55.655 56.400 -0.269 0.000 0.762 48 E CB 1.652 31.263 29.700 -0.149 0.000 1.166 48 E HN 0.536 nan 8.360 nan 0.000 0.415 49 L N 3.274 124.437 121.223 -0.099 0.000 2.362 49 L HA 0.399 4.739 4.340 -0.001 0.000 0.271 49 L C -0.394 176.439 176.870 -0.061 0.000 1.002 49 L CA -1.170 53.629 54.840 -0.068 0.000 0.818 49 L CB 1.977 44.008 42.059 -0.047 0.000 1.298 49 L HN 0.633 nan 8.230 nan 0.000 0.420 50 D N 1.094 121.456 120.400 -0.064 0.000 2.371 50 D HA 0.096 4.735 4.640 -0.001 0.000 0.256 50 D C 0.752 177.033 176.300 -0.032 0.000 1.193 50 D CA -0.348 53.614 54.000 -0.063 0.000 0.881 50 D CB 1.228 41.988 40.800 -0.066 0.000 1.143 50 D HN 0.385 nan 8.370 nan 0.000 0.473 51 L N 4.912 126.127 121.223 -0.012 0.000 2.093 51 L HA -0.069 4.270 4.340 -0.001 0.000 0.208 51 L C 1.617 178.479 176.870 -0.013 0.000 1.085 51 L CA 1.762 56.602 54.840 -0.001 0.000 0.755 51 L CB -1.019 41.051 42.059 0.017 0.000 0.904 51 L HN 0.629 nan 8.230 nan 0.000 0.435 52 N N -0.819 117.870 118.700 -0.020 0.000 2.062 52 N HA -0.203 4.537 4.740 -0.001 0.000 0.191 52 N C 1.886 177.382 175.510 -0.024 0.000 1.042 52 N CA 2.166 55.201 53.050 -0.024 0.000 0.845 52 N CB -0.329 38.142 38.487 -0.026 0.000 1.024 52 N HN 0.520 nan 8.380 nan 0.000 0.424 53 S N -2.231 113.453 115.700 -0.027 0.000 2.458 53 S HA 0.250 4.719 4.470 -0.001 0.000 0.223 53 S C 1.617 176.201 174.600 -0.026 0.000 1.019 53 S CA 0.649 58.833 58.200 -0.027 0.000 0.937 53 S CB -0.239 62.943 63.200 -0.030 0.000 0.788 53 S HN 0.689 nan 8.310 nan 0.000 0.511 54 G N 1.346 110.130 108.800 -0.027 0.000 2.157 54 G HA2 -0.282 3.677 3.960 -0.001 0.000 0.248 54 G HA3 -0.282 3.677 3.960 -0.001 0.000 0.248 54 G C -0.025 174.857 174.900 -0.030 0.000 0.979 54 G CA 0.296 45.380 45.100 -0.026 0.000 0.650 54 G HN 0.701 nan 8.290 nan 0.000 0.529 55 K N 0.611 120.991 120.400 -0.034 0.000 2.350 55 K HA 0.436 4.756 4.320 -0.001 0.000 0.279 55 K C 0.622 177.197 176.600 -0.041 0.000 1.027 55 K CA -0.560 55.705 56.287 -0.036 0.000 0.969 55 K CB 0.136 32.613 32.500 -0.038 0.000 0.954 55 K HN 0.255 nan 8.250 nan 0.000 0.474 56 I N 6.736 127.286 120.570 -0.034 0.000 2.396 56 I HA -0.060 4.110 4.170 -0.001 0.000 0.289 56 I C 1.160 177.257 176.117 -0.034 0.000 1.056 56 I CA -0.054 61.225 61.300 -0.035 0.000 1.365 56 I CB 0.763 38.750 38.000 -0.022 0.000 1.407 56 I HN 0.670 nan 8.210 nan 0.000 0.509 57 L N 5.132 126.330 121.223 -0.042 0.000 2.221 57 L HA 0.222 4.561 4.340 -0.001 0.000 0.202 57 L C 0.396 177.270 176.870 0.008 0.000 1.074 57 L CA 0.686 55.506 54.840 -0.034 0.000 0.795 57 L CB -0.018 42.002 42.059 -0.065 0.000 0.960 57 L HN 0.568 nan 8.230 nan 0.000 0.458 58 E N -0.145 120.075 120.200 0.034 0.000 2.372 58 E HA 0.479 4.828 4.350 -0.001 0.000 0.279 58 E C -1.294 175.383 176.600 0.129 0.000 0.946 58 E CA -0.189 56.285 56.400 0.124 0.000 0.769 58 E CB 2.513 32.362 29.700 0.249 0.000 1.230 58 E HN 0.038 nan 8.360 nan 0.000 0.442 59 S N 0.580 116.407 115.700 0.211 0.000 2.565 59 S HA 0.815 5.285 4.470 -0.001 0.000 0.269 59 S C -1.388 173.441 174.600 0.381 0.000 1.153 59 S CA -0.847 57.490 58.200 0.229 0.000 0.835 59 S CB 1.549 64.813 63.200 0.107 0.000 1.122 59 S HN 0.400 nan 8.310 nan 0.000 0.462 60 F N 1.762 121.825 119.950 0.189 0.000 2.630 60 F HA 0.560 5.085 4.527 -0.005 0.000 0.325 60 F C 0.226 176.132 175.800 0.177 0.000 1.184 60 F CA -0.411 57.691 58.000 0.171 0.000 1.011 60 F CB 1.545 40.659 39.000 0.189 0.000 1.268 60 F HN 0.921 nan 8.300 nan 0.000 0.480 61 R N 3.761 124.270 120.500 0.016 0.000 3.416 61 R HA -0.165 4.174 4.340 -0.001 0.000 0.263 61 R C -2.112 174.319 176.300 0.218 0.000 1.053 61 R CA 0.627 56.797 56.100 0.116 0.000 0.705 61 R CB -1.304 29.161 30.300 0.275 0.000 1.124 61 R HN 0.480 nan 8.270 nan 0.000 0.444 62 P HA -0.193 nan 4.420 nan 0.000 0.219 62 P C 0.345 177.723 177.300 0.131 0.000 1.146 62 P CA 1.394 64.576 63.100 0.136 0.000 0.808 62 P CB 0.210 31.959 31.700 0.082 0.000 0.779 63 E N -0.643 119.619 120.200 0.102 0.000 2.501 63 E HA 0.122 4.472 4.350 -0.001 0.000 0.200 63 E C 0.106 176.749 176.600 0.071 0.000 1.016 63 E CA -0.168 56.278 56.400 0.076 0.000 0.921 63 E CB 0.339 30.060 29.700 0.035 0.000 1.034 63 E HN 0.465 nan 8.360 nan 0.000 0.468 64 E N 1.313 121.582 120.200 0.116 0.000 2.277 64 E HA 0.271 4.620 4.350 -0.001 0.000 0.274 64 E C -0.159 176.444 176.600 0.004 0.000 1.022 64 E CA -0.381 56.028 56.400 0.014 0.000 0.853 64 E CB 1.338 31.018 29.700 -0.033 0.000 1.086 64 E HN -0.029 nan 8.360 nan 0.000 0.397 65 R N 1.721 122.129 120.500 -0.153 0.000 2.441 65 R HA 0.422 4.761 4.340 -0.001 0.000 0.284 65 R C -0.755 175.320 176.300 -0.375 0.000 1.070 65 R CA 0.003 56.025 56.100 -0.130 0.000 1.047 65 R CB 0.541 30.775 30.300 -0.109 0.000 1.016 65 R HN 0.336 nan 8.270 nan 0.000 0.477 66 F N 1.396 121.256 119.950 -0.151 0.000 2.613 66 F HA 0.356 4.882 4.527 -0.001 0.000 0.310 66 F C -2.164 173.457 175.800 -0.297 0.000 1.085 66 F CA -2.767 55.111 58.000 -0.204 0.000 0.945 66 F CB 1.944 40.776 39.000 -0.281 0.000 1.298 66 F HN 0.293 nan 8.300 nan 0.000 0.455 67 P HA 0.235 nan 4.420 nan 0.000 0.271 67 P C 0.443 177.671 177.300 -0.121 0.000 1.220 67 P CA 0.057 63.131 63.100 -0.043 0.000 0.768 67 P CB 0.642 32.358 31.700 0.027 0.000 0.848 68 M N 2.056 121.607 119.600 -0.081 0.000 2.200 68 M HA -0.077 4.402 4.480 -0.001 0.000 0.265 68 M C 0.919 177.355 176.300 0.228 0.000 1.066 68 M CA 1.382 56.704 55.300 0.037 0.000 1.127 68 M CB -0.432 32.248 32.600 0.134 0.000 1.379 68 M HN 0.452 nan 8.290 nan 0.000 0.420 69 M N -1.592 118.115 119.600 0.178 0.000 7.319 69 M HA -0.350 4.130 4.480 -0.001 0.000 0.104 69 M C 1.080 177.579 176.300 0.333 0.000 0.480 69 M CA 1.122 56.549 55.300 0.211 0.000 1.311 69 M CB -1.310 31.398 32.600 0.181 0.000 0.421 69 M HN 0.039 nan 8.290 nan 0.000 0.175 70 S N -0.147 115.696 115.700 0.238 0.000 2.500 70 S HA -0.106 4.364 4.470 -0.001 0.000 0.239 70 S C 1.567 176.206 174.600 0.065 0.000 0.989 70 S CA 1.613 59.906 58.200 0.156 0.000 0.951 70 S CB -0.792 62.445 63.200 0.063 0.000 0.759 70 S HN 0.800 nan 8.310 nan 0.000 0.523 71 T N 0.473 115.129 114.554 0.170 0.000 2.977 71 T HA -0.128 4.222 4.350 -0.001 0.000 0.271 71 T C 1.506 176.288 174.700 0.136 0.000 1.105 71 T CA 0.932 63.117 62.100 0.142 0.000 1.116 71 T CB -0.833 68.179 68.868 0.240 0.000 0.878 71 T HN 0.592 nan 8.240 nan 0.000 0.509 72 F N 1.653 121.657 119.950 0.091 0.000 2.451 72 F HA 0.326 4.852 4.527 -0.001 0.000 0.299 72 F C 1.868 177.695 175.800 0.046 0.000 1.101 72 F CA -0.016 58.025 58.000 0.067 0.000 1.436 72 F CB -0.474 38.546 39.000 0.034 0.000 1.074 72 F HN 0.028 nan 8.300 nan 0.000 0.553 73 K N 0.794 120.645 120.400 -0.915 0.000 2.209 73 K HA -0.078 4.241 4.320 -0.001 0.000 0.204 73 K C 2.039 178.448 176.600 -0.319 0.000 1.048 73 K CA 1.264 57.052 56.287 -0.833 0.000 0.940 73 K CB -0.325 31.796 32.500 -0.632 0.000 0.729 73 K HN 0.305 nan 8.250 nan 0.000 0.451 74 V N 1.618 121.449 119.914 -0.139 0.000 2.379 74 V HA -0.188 3.931 4.120 -0.001 0.000 0.245 74 V C 2.062 178.191 176.094 0.058 0.000 1.044 74 V CA 1.409 63.708 62.300 -0.001 0.000 1.036 74 V CB -0.317 31.538 31.823 0.052 0.000 0.664 74 V HN 0.279 nan 8.190 nan 0.000 0.453 75 L N -0.699 120.578 121.223 0.091 0.000 2.083 75 L HA -0.169 4.170 4.340 -0.001 0.000 0.209 75 L C 2.481 179.428 176.870 0.129 0.000 1.083 75 L CA 1.114 56.066 54.840 0.187 0.000 0.752 75 L CB -0.722 41.488 42.059 0.251 0.000 0.899 75 L HN 0.352 nan 8.230 nan 0.000 0.433 76 L N 0.071 121.322 121.223 0.048 0.000 1.989 76 L HA -0.215 4.124 4.340 -0.001 0.000 0.211 76 L C 2.494 179.320 176.870 -0.073 0.000 1.071 76 L CA 1.906 56.737 54.840 -0.015 0.000 0.749 76 L CB -0.772 41.241 42.059 -0.077 0.000 0.890 76 L HN 0.229 nan 8.230 nan 0.000 0.431 77 c N 0.264 118.828 118.600 -0.060 0.000 2.432 77 c HA 0.027 4.596 4.570 -0.001 0.000 0.282 77 c C 2.735 176.874 174.090 0.083 0.000 1.388 77 c CA 0.357 56.686 56.329 0.001 0.000 1.777 77 c CB -1.970 40.535 42.510 -0.007 0.000 1.882 77 c HN 0.787 nan 8.230 nan 0.000 0.520 78 G N 0.713 109.555 108.800 0.071 0.000 2.433 78 G HA2 -0.060 3.899 3.960 -0.001 0.000 0.216 78 G HA3 -0.060 3.899 3.960 -0.001 0.000 0.216 78 G C 1.900 176.736 174.900 -0.108 0.000 1.186 78 G CA 0.987 46.149 45.100 0.103 0.000 0.779 78 G HN 0.577 nan 8.290 nan 0.000 0.543 79 A N 0.047 122.588 122.820 -0.466 0.000 1.908 79 A HA 0.051 4.370 4.320 -0.001 0.000 0.218 79 A C 2.619 179.953 177.584 -0.416 0.000 1.181 79 A CA 1.899 53.328 52.037 -1.013 0.000 0.627 79 A CB -0.680 17.710 19.000 -1.017 0.000 0.818 79 A HN 0.267 nan 8.150 nan 0.000 0.445 80 V N 0.054 119.848 119.914 -0.201 0.000 2.295 80 V HA -0.270 3.849 4.120 -0.001 0.000 0.246 80 V C 2.570 178.652 176.094 -0.019 0.000 1.049 80 V CA 2.060 64.311 62.300 -0.081 0.000 1.024 80 V CB -0.745 31.063 31.823 -0.025 0.000 0.648 80 V HN 0.587 nan 8.190 nan 0.000 0.447 81 L N -0.201 121.043 121.223 0.035 0.000 2.131 81 L HA -0.178 4.162 4.340 -0.001 0.000 0.210 81 L C 2.692 179.581 176.870 0.032 0.000 1.092 81 L CA 1.727 56.606 54.840 0.065 0.000 0.759 81 L CB -0.618 41.498 42.059 0.096 0.000 0.903 81 L HN 0.371 nan 8.230 nan 0.000 0.435 82 S N -0.133 115.568 115.700 0.003 0.000 2.368 82 S HA -0.171 4.298 4.470 -0.001 0.000 0.225 82 S C 2.134 176.748 174.600 0.023 0.000 1.030 82 S CA 1.230 59.455 58.200 0.041 0.000 0.999 82 S CB -0.047 63.195 63.200 0.071 0.000 0.844 82 S HN 0.352 nan 8.310 nan 0.000 0.459 83 R N 0.067 120.557 120.500 -0.017 0.000 2.092 83 R HA 0.003 4.342 4.340 -0.001 0.000 0.231 83 R C 2.259 178.569 176.300 0.016 0.000 1.119 83 R CA 1.379 57.478 56.100 -0.001 0.000 0.970 83 R CB -0.581 29.708 30.300 -0.019 0.000 0.864 83 R HN 0.308 nan 8.270 nan 0.000 0.440 84 V N 1.763 121.689 119.914 0.021 0.000 2.287 84 V HA -0.262 3.858 4.120 -0.001 0.000 0.248 84 V C 1.555 177.665 176.094 0.026 0.000 1.053 84 V CA 2.005 64.322 62.300 0.029 0.000 1.027 84 V CB -0.449 31.398 31.823 0.040 0.000 0.646 84 V HN 0.255 nan 8.190 nan 0.000 0.447 85 D N 0.608 121.025 120.400 0.029 0.000 2.123 85 D HA -0.135 4.504 4.640 -0.001 0.000 0.196 85 D C 1.986 178.303 176.300 0.029 0.000 0.992 85 D CA 1.731 55.748 54.000 0.028 0.000 0.833 85 D CB -0.310 40.513 40.800 0.037 0.000 0.954 85 D HN 0.481 nan 8.370 nan 0.000 0.455 86 A N -0.511 122.329 122.820 0.033 0.000 2.238 86 A HA 0.392 4.711 4.320 -0.001 0.000 0.208 86 A C 1.763 179.363 177.584 0.026 0.000 1.177 86 A CA 1.067 53.123 52.037 0.032 0.000 0.804 86 A CB -0.361 18.663 19.000 0.039 0.000 0.823 86 A HN 0.262 nan 8.150 nan 0.000 0.482 87 G N -1.232 107.582 108.800 0.024 0.000 2.155 87 G HA2 -0.282 3.677 3.960 -0.001 0.000 0.257 87 G HA3 -0.282 3.677 3.960 -0.001 0.000 0.257 87 G C 0.701 175.614 174.900 0.022 0.000 0.983 87 G CA 0.591 45.704 45.100 0.022 0.000 0.676 87 G HN 0.459 nan 8.290 nan 0.000 0.528 88 Q N -0.492 119.321 119.800 0.022 0.000 2.425 88 Q HA 0.281 4.620 4.340 -0.001 0.000 0.204 88 Q C 0.843 176.855 176.000 0.020 0.000 0.933 88 Q CA 1.218 57.033 55.803 0.021 0.000 0.939 88 Q CB 0.818 29.569 28.738 0.021 0.000 1.044 88 Q HN 0.768 nan 8.270 nan 0.000 0.513 89 E N 0.025 120.237 120.200 0.021 0.000 2.413 89 E HA 0.359 4.709 4.350 -0.001 0.000 0.277 89 E C -1.670 174.946 176.600 0.027 0.000 0.958 89 E CA -0.443 55.970 56.400 0.022 0.000 0.779 89 E CB 1.262 30.974 29.700 0.018 0.000 1.278 89 E HN -0.224 nan 8.360 nan 0.000 0.456 90 Q N 1.954 121.771 119.800 0.029 0.000 2.321 90 Q HA 0.438 4.778 4.340 -0.001 0.000 0.270 90 Q C 0.250 176.275 176.000 0.042 0.000 1.032 90 Q CA -0.295 55.527 55.803 0.033 0.000 0.784 90 Q CB 1.922 30.677 28.738 0.027 0.000 1.264 90 Q HN 0.630 nan 8.270 nan 0.000 0.448 91 L N 0.617 121.874 121.223 0.056 0.000 2.131 91 L HA -0.099 4.241 4.340 -0.001 0.000 0.210 91 L C 1.636 178.541 176.870 0.059 0.000 1.092 91 L CA 1.551 56.441 54.840 0.083 0.000 0.759 91 L CB -0.126 42.001 42.059 0.113 0.000 0.903 91 L HN 0.918 nan 8.230 nan 0.000 0.435 92 G N -0.642 108.182 108.800 0.041 0.000 2.920 92 G HA2 -0.083 3.876 3.960 -0.001 0.000 0.208 92 G HA3 -0.083 3.876 3.960 -0.001 0.000 0.208 92 G C 0.829 175.737 174.900 0.014 0.000 1.159 92 G CA -0.440 44.676 45.100 0.026 0.000 0.784 92 G HN 0.173 nan 8.290 nan 0.000 0.535 93 R N 0.847 121.357 120.500 0.017 0.000 2.449 93 R HA 0.217 4.556 4.340 -0.001 0.000 0.296 93 R C 0.248 176.542 176.300 -0.009 0.000 1.047 93 R CA -0.475 55.632 56.100 0.011 0.000 1.018 93 R CB 0.303 30.615 30.300 0.019 0.000 0.962 93 R HN 0.134 nan 8.270 nan 0.000 0.428 94 R N 4.880 125.365 120.500 -0.026 0.000 2.308 94 R HA 0.257 4.596 4.340 -0.001 0.000 0.305 94 R C -0.656 175.570 176.300 -0.123 0.000 1.053 94 R CA -0.319 55.721 56.100 -0.100 0.000 0.957 94 R CB 0.650 30.862 30.300 -0.148 0.000 1.022 94 R HN 0.577 nan 8.270 nan 0.000 0.461 95 I N 4.590 125.083 120.570 -0.130 0.000 2.378 95 I HA 0.261 4.431 4.170 -0.001 0.000 0.291 95 I C -0.116 175.963 176.117 -0.063 0.000 0.992 95 I CA -0.787 60.492 61.300 -0.035 0.000 1.154 95 I CB 1.434 39.461 38.000 0.046 0.000 1.315 95 I HN 0.529 nan 8.210 nan 0.000 0.448 96 H N 6.160 125.307 119.070 0.129 0.000 2.463 96 H HA 0.482 5.038 4.556 -0.001 0.000 0.332 96 H C -1.083 174.334 175.328 0.149 0.000 1.127 96 H CA -0.151 55.931 56.048 0.056 0.000 1.238 96 H CB 1.835 31.589 29.762 -0.013 0.000 1.478 96 H HN 0.518 nan 8.280 nan 0.000 0.499 97 Y N -0.994 119.380 120.300 0.122 0.000 2.728 97 Y HA 0.592 5.142 4.550 -0.001 0.000 0.330 97 Y C -0.581 175.355 175.900 0.059 0.000 1.234 97 Y CA -1.183 56.959 58.100 0.069 0.000 1.070 97 Y CB 0.834 39.319 38.460 0.041 0.000 1.300 97 Y HN 0.561 nan 8.280 nan 0.000 0.467 98 S N -1.036 114.765 115.700 0.169 0.000 2.732 98 S HA 0.251 4.720 4.470 -0.001 0.000 0.293 98 S C 0.457 175.131 174.600 0.123 0.000 1.159 98 S CA -0.485 57.752 58.200 0.061 0.000 0.847 98 S CB 1.806 65.022 63.200 0.027 0.000 1.169 98 S HN 0.942 nan 8.310 nan 0.000 0.501 99 Q N 0.766 120.604 119.800 0.063 0.000 2.173 99 Q HA -0.244 4.096 4.340 -0.001 0.000 0.208 99 Q C 1.406 177.441 176.000 0.058 0.000 0.989 99 Q CA 2.116 57.956 55.803 0.061 0.000 0.872 99 Q CB -0.412 28.343 28.738 0.029 0.000 0.909 99 Q HN 0.678 nan 8.270 nan 0.000 0.420 100 N N 0.816 119.543 118.700 0.045 0.000 2.137 100 N HA -0.169 4.570 4.740 -0.001 0.000 0.190 100 N C 1.004 176.533 175.510 0.031 0.000 1.017 100 N CA 1.596 54.663 53.050 0.028 0.000 0.859 100 N CB -0.261 38.236 38.487 0.017 0.000 1.002 100 N HN 0.416 nan 8.380 nan 0.000 0.428 101 D N 0.512 120.952 120.400 0.065 0.000 2.317 101 D HA 0.016 4.655 4.640 -0.001 0.000 0.211 101 D C 0.539 176.861 176.300 0.038 0.000 0.966 101 D CA 0.127 54.160 54.000 0.053 0.000 0.876 101 D CB 0.385 41.246 40.800 0.102 0.000 0.927 101 D HN 0.239 nan 8.370 nan 0.000 0.519 102 L N 2.071 123.329 121.223 0.058 0.000 2.418 102 L HA 0.110 4.450 4.340 -0.001 0.000 0.274 102 L C 0.511 177.397 176.870 0.026 0.000 1.135 102 L CA -0.385 54.478 54.840 0.038 0.000 0.870 102 L CB 1.010 43.102 42.059 0.054 0.000 1.154 102 L HN -0.176 nan 8.230 nan 0.000 0.462 103 V N 0.536 120.464 119.914 0.025 0.000 3.177 103 V HA 0.477 4.596 4.120 -0.001 0.000 0.319 103 V C -0.056 176.070 176.094 0.054 0.000 1.125 103 V CA -1.115 61.210 62.300 0.042 0.000 1.029 103 V CB 1.659 33.517 31.823 0.059 0.000 1.119 103 V HN 0.839 nan 8.190 nan 0.000 0.452 104 E N 0.942 121.187 120.200 0.075 0.000 2.452 104 E HA 0.039 4.388 4.350 -0.001 0.000 0.261 104 E C -0.428 176.278 176.600 0.177 0.000 0.987 104 E CA -0.093 56.369 56.400 0.104 0.000 0.926 104 E CB -0.027 29.732 29.700 0.099 0.000 0.934 104 E HN 1.254 nan 8.360 nan 0.000 0.452 105 Y N 2.148 122.457 120.300 0.015 0.000 2.903 105 Y HA -0.258 4.291 4.550 -0.001 0.000 0.119 105 Y C -1.291 174.611 175.900 0.003 0.000 1.882 105 Y CA 1.034 59.140 58.100 0.010 0.000 1.019 105 Y CB -1.248 37.220 38.460 0.015 0.000 1.646 105 Y HN 0.539 nan 8.280 nan 0.000 0.329 106 S N 6.323 121.831 115.700 -0.321 0.000 2.399 106 S HA 0.203 4.672 4.470 -0.001 0.000 0.198 106 S C -1.234 173.171 174.600 -0.324 0.000 1.294 106 S CA -0.125 57.896 58.200 -0.299 0.000 1.237 106 S CB 1.087 64.209 63.200 -0.129 0.000 1.286 106 S HN 0.569 nan 8.310 nan 0.000 0.404 107 P HA -0.134 nan 4.420 nan 0.000 0.216 107 P C 1.238 178.408 177.300 -0.217 0.000 1.150 107 P CA 1.151 64.047 63.100 -0.339 0.000 0.843 107 P CB 0.133 31.590 31.700 -0.404 0.000 0.787 108 V N 0.468 120.266 119.914 -0.193 0.000 2.374 108 V HA -0.122 3.998 4.120 -0.001 0.000 0.241 108 V C 2.975 179.016 176.094 -0.088 0.000 1.034 108 V CA 2.437 64.669 62.300 -0.114 0.000 1.037 108 V CB -2.003 29.797 31.823 -0.038 0.000 0.682 108 V HN 0.226 nan 8.190 nan 0.000 0.463 109 T N 0.458 114.978 114.554 -0.056 0.000 2.803 109 T HA -0.268 4.081 4.350 -0.001 0.000 0.269 109 T C 1.663 176.430 174.700 0.112 0.000 1.052 109 T CA 1.747 63.869 62.100 0.036 0.000 1.136 109 T CB -0.561 68.197 68.868 -0.184 0.000 0.864 109 T HN 0.777 nan 8.240 nan 0.000 0.467 110 E N 1.312 121.505 120.200 -0.011 0.000 2.338 110 E HA -0.143 4.207 4.350 -0.001 0.000 0.197 110 E C 2.127 178.698 176.600 -0.048 0.000 1.007 110 E CA 0.863 57.265 56.400 0.003 0.000 0.849 110 E CB -0.228 29.447 29.700 -0.043 0.000 0.774 110 E HN 0.482 nan 8.360 nan 0.000 0.506 111 K N -0.319 119.979 120.400 -0.169 0.000 2.305 111 K HA 0.002 4.322 4.320 -0.001 0.000 0.199 111 K C 0.718 177.098 176.600 -0.366 0.000 1.047 111 K CA 0.539 56.630 56.287 -0.327 0.000 0.976 111 K CB 0.304 32.482 32.500 -0.537 0.000 0.765 111 K HN 0.255 nan 8.250 nan 0.000 0.474 112 H N 0.073 119.187 119.070 0.074 0.000 2.469 112 H HA 0.113 4.668 4.556 -0.001 0.000 0.286 112 H C 1.279 176.577 175.328 -0.049 0.000 1.106 112 H CA -0.141 55.936 56.048 0.048 0.000 1.055 112 H CB 0.221 30.035 29.762 0.088 0.000 1.618 112 H HN 0.090 nan 8.280 nan 0.000 0.559 113 L N 0.845 122.059 121.223 -0.015 0.000 2.021 113 L HA -0.244 4.096 4.340 -0.001 0.000 0.215 113 L C 2.641 179.361 176.870 -0.249 0.000 1.074 113 L CA 2.299 56.991 54.840 -0.247 0.000 0.760 113 L CB -0.292 41.708 42.059 -0.097 0.000 0.889 113 L HN 0.390 nan 8.230 nan 0.000 0.433 114 T N -5.074 109.426 114.554 -0.090 0.000 2.942 114 T HA -0.105 4.244 4.350 -0.001 0.000 0.265 114 T C 1.413 176.111 174.700 -0.003 0.000 1.062 114 T CA 1.047 63.118 62.100 -0.049 0.000 1.139 114 T CB -0.224 68.633 68.868 -0.018 0.000 0.883 114 T HN 0.177 nan 8.240 nan 0.000 0.468 115 D N 1.537 121.944 120.400 0.013 0.000 2.234 115 D HA 0.312 4.951 4.640 -0.001 0.000 0.205 115 D C 1.462 177.747 176.300 -0.025 0.000 0.962 115 D CA 1.235 55.249 54.000 0.024 0.000 0.855 115 D CB -0.514 40.297 40.800 0.018 0.000 0.951 115 D HN 0.760 nan 8.370 nan 0.000 0.500 116 G N -0.063 108.678 108.800 -0.098 0.000 2.782 116 G HA2 -0.191 3.768 3.960 -0.001 0.000 0.228 116 G HA3 -0.191 3.768 3.960 -0.001 0.000 0.228 116 G C -0.515 174.373 174.900 -0.019 0.000 1.372 116 G CA -0.222 44.767 45.100 -0.185 0.000 0.862 116 G HN 0.118 nan 8.290 nan 0.000 0.547 117 M N 0.349 119.967 119.600 0.030 0.000 2.470 117 M HA 0.471 4.951 4.480 -0.001 0.000 0.285 117 M C 0.526 176.798 176.300 -0.046 0.000 1.213 117 M CA -0.343 54.954 55.300 -0.005 0.000 0.901 117 M CB 2.714 35.357 32.600 0.073 0.000 1.718 117 M HN 1.144 nan 8.290 nan 0.000 0.469 118 T N -1.218 113.301 114.554 -0.058 0.000 2.849 118 T HA 0.330 4.679 4.350 -0.001 0.000 0.284 118 T C 1.096 175.776 174.700 -0.033 0.000 1.004 118 T CA -0.884 61.192 62.100 -0.040 0.000 1.021 118 T CB 0.968 69.823 68.868 -0.020 0.000 1.013 118 T HN 0.410 nan 8.240 nan 0.000 0.527 119 V N 1.377 121.282 119.914 -0.016 0.000 2.324 119 V HA -0.196 3.923 4.120 -0.001 0.000 0.250 119 V C 3.001 179.075 176.094 -0.033 0.000 1.060 119 V CA 2.390 64.677 62.300 -0.022 0.000 1.042 119 V CB -1.034 30.797 31.823 0.013 0.000 0.650 119 V HN 0.962 nan 8.190 nan 0.000 0.450 120 R N 0.151 120.680 120.500 0.049 0.000 2.083 120 R HA -0.214 4.125 4.340 -0.001 0.000 0.237 120 R C 2.252 178.553 176.300 0.000 0.000 1.137 120 R CA 2.153 58.345 56.100 0.154 0.000 0.951 120 R CB -0.235 30.192 30.300 0.211 0.000 0.851 120 R HN 0.648 nan 8.270 nan 0.000 0.434 121 E N 0.310 120.492 120.200 -0.029 0.000 2.150 121 E HA -0.154 4.195 4.350 -0.001 0.000 0.193 121 E C 2.074 178.585 176.600 -0.149 0.000 0.985 121 E CA 1.033 57.391 56.400 -0.070 0.000 0.814 121 E CB -0.007 29.655 29.700 -0.062 0.000 0.752 121 E HN 0.380 nan 8.360 nan 0.000 0.466 122 L N 0.108 121.231 121.223 -0.167 0.000 2.109 122 L HA -0.155 4.184 4.340 -0.001 0.000 0.207 122 L C 2.463 179.132 176.870 -0.336 0.000 1.086 122 L CA 0.566 55.284 54.840 -0.203 0.000 0.760 122 L CB -0.248 41.714 42.059 -0.161 0.000 0.910 122 L HN 0.286 nan 8.230 nan 0.000 0.437 123 c N -1.097 117.191 118.600 -0.521 0.000 2.440 123 c HA -0.122 4.447 4.570 -0.001 0.000 0.278 123 c C 3.172 176.646 174.090 -1.026 0.000 1.295 123 c CA 0.996 56.790 56.329 -0.891 0.000 1.738 123 c CB -0.504 41.080 42.510 -1.544 0.000 1.987 123 c HN 0.474 nan 8.230 nan 0.000 0.492 124 S N 0.610 115.761 115.700 -0.916 0.000 2.356 124 S HA -0.113 4.356 4.470 -0.001 0.000 0.223 124 S C 2.156 176.582 174.600 -0.290 0.000 1.032 124 S CA 1.393 59.251 58.200 -0.571 0.000 1.005 124 S CB -0.383 62.703 63.200 -0.191 0.000 0.867 124 S HN 0.712 nan 8.310 nan 0.000 0.449 125 A N 1.348 124.029 122.820 -0.232 0.000 1.902 125 A HA 0.117 4.436 4.320 -0.001 0.000 0.217 125 A C 2.316 179.808 177.584 -0.153 0.000 1.181 125 A CA 1.714 53.664 52.037 -0.144 0.000 0.623 125 A CB -1.003 17.928 19.000 -0.114 0.000 0.818 125 A HN 0.516 nan 8.150 nan 0.000 0.443 126 A N -0.364 122.325 122.820 -0.218 0.000 1.898 126 A HA -0.010 4.310 4.320 -0.001 0.000 0.216 126 A C 2.095 179.579 177.584 -0.167 0.000 1.181 126 A CA 1.566 53.487 52.037 -0.194 0.000 0.620 126 A CB -0.464 18.383 19.000 -0.255 0.000 0.819 126 A HN 0.493 nan 8.150 nan 0.000 0.442 127 I N -0.488 119.963 120.570 -0.199 0.000 2.494 127 I HA -0.121 4.049 4.170 -0.001 0.000 0.250 127 I C 2.762 178.851 176.117 -0.046 0.000 1.112 127 I CA 1.556 62.788 61.300 -0.113 0.000 1.438 127 I CB -0.253 37.696 38.000 -0.086 0.000 1.111 127 I HN 0.499 nan 8.210 nan 0.000 0.431 128 T N -1.388 113.137 114.554 -0.048 0.000 2.896 128 T HA 0.000 4.349 4.350 -0.001 0.000 0.263 128 T C 1.631 176.338 174.700 0.011 0.000 1.050 128 T CA 0.753 62.852 62.100 -0.003 0.000 1.140 128 T CB 0.094 68.969 68.868 0.011 0.000 0.877 128 T HN 0.042 nan 8.240 nan 0.000 0.457 129 M N 0.320 119.924 119.600 0.007 0.000 2.331 129 M HA 0.409 4.888 4.480 -0.001 0.000 0.266 129 M C 1.198 177.594 176.300 0.159 0.000 1.055 129 M CA 0.193 55.531 55.300 0.063 0.000 1.048 129 M CB -0.086 32.518 32.600 0.006 0.000 1.460 129 M HN 0.427 nan 8.290 nan 0.000 0.519 130 S N 2.353 118.104 115.700 0.085 0.000 3.635 130 S HA -0.130 4.340 4.470 -0.001 0.000 0.328 130 S C 0.098 174.826 174.600 0.214 0.000 1.135 130 S CA 0.381 58.654 58.200 0.122 0.000 0.942 130 S CB -1.329 61.954 63.200 0.139 0.000 0.930 130 S HN 0.655 nan 8.310 nan 0.000 0.512 131 D N 0.884 121.313 120.400 0.048 0.000 2.472 131 D HA 0.047 4.687 4.640 -0.001 0.000 0.248 131 D C 1.286 177.590 176.300 0.006 0.000 1.174 131 D CA 0.082 54.044 54.000 -0.063 0.000 0.883 131 D CB 0.341 41.056 40.800 -0.141 0.000 1.149 131 D HN 0.415 nan 8.370 nan 0.000 0.488 132 N N 2.310 121.054 118.700 0.074 0.000 2.250 132 N HA -0.098 4.641 4.740 -0.001 0.000 0.181 132 N C 1.530 177.071 175.510 0.051 0.000 1.017 132 N CA 0.875 53.990 53.050 0.108 0.000 0.866 132 N CB -0.081 38.510 38.487 0.174 0.000 0.985 132 N HN 0.432 nan 8.380 nan 0.000 0.429 133 T N 1.091 115.633 114.554 -0.020 0.000 2.821 133 T HA -0.002 4.347 4.350 -0.001 0.000 0.267 133 T C 1.967 176.595 174.700 -0.119 0.000 1.046 133 T CA 1.109 63.168 62.100 -0.067 0.000 1.139 133 T CB -0.205 68.581 68.868 -0.136 0.000 0.871 133 T HN 0.295 nan 8.240 nan 0.000 0.454 134 A N 1.496 124.230 122.820 -0.144 0.000 1.940 134 A HA 0.091 4.410 4.320 -0.001 0.000 0.219 134 A C 2.625 180.152 177.584 -0.096 0.000 1.176 134 A CA 1.865 53.804 52.037 -0.162 0.000 0.631 134 A CB -1.048 17.854 19.000 -0.164 0.000 0.814 134 A HN 0.509 nan 8.150 nan 0.000 0.446 135 A N 0.123 122.918 122.820 -0.042 0.000 1.902 135 A HA -0.189 4.130 4.320 -0.001 0.000 0.217 135 A C 1.937 179.593 177.584 0.120 0.000 1.181 135 A CA 1.830 53.875 52.037 0.012 0.000 0.623 135 A CB -0.612 18.429 19.000 0.068 0.000 0.818 135 A HN 0.528 nan 8.150 nan 0.000 0.443 136 N N 0.190 118.992 118.700 0.170 0.000 2.120 136 N HA -0.083 4.657 4.740 -0.001 0.000 0.188 136 N C 1.633 177.296 175.510 0.254 0.000 1.024 136 N CA 1.302 54.542 53.050 0.315 0.000 0.852 136 N CB -0.495 38.162 38.487 0.283 0.000 1.003 136 N HN 0.519 nan 8.380 nan 0.000 0.424 137 L N 0.319 121.590 121.223 0.080 0.000 2.046 137 L HA -0.103 4.236 4.340 -0.001 0.000 0.208 137 L C 2.137 179.042 176.870 0.060 0.000 1.077 137 L CA 0.803 55.669 54.840 0.042 0.000 0.747 137 L CB -0.455 41.554 42.059 -0.083 0.000 0.896 137 L HN 0.127 nan 8.230 nan 0.000 0.432 138 L N -0.635 120.599 121.223 0.018 0.000 2.046 138 L HA -0.226 4.113 4.340 -0.001 0.000 0.208 138 L C 2.533 179.419 176.870 0.026 0.000 1.077 138 L CA 1.069 55.906 54.840 -0.005 0.000 0.747 138 L CB -0.437 41.584 42.059 -0.063 0.000 0.896 138 L HN 0.240 nan 8.230 nan 0.000 0.432 139 L N -0.696 120.561 121.223 0.057 0.000 2.042 139 L HA -0.243 4.097 4.340 -0.001 0.000 0.210 139 L C 2.640 179.553 176.870 0.071 0.000 1.076 139 L CA 1.624 56.446 54.840 -0.030 0.000 0.749 139 L CB -0.752 41.145 42.059 -0.270 0.000 0.893 139 L HN 0.293 nan 8.230 nan 0.000 0.432 140 T N -1.353 113.366 114.554 0.275 0.000 2.720 140 T HA -0.202 4.147 4.350 -0.001 0.000 0.268 140 T C 1.890 176.677 174.700 0.145 0.000 1.037 140 T CA 1.929 64.207 62.100 0.297 0.000 1.144 140 T CB -0.426 68.591 68.868 0.248 0.000 0.864 140 T HN 0.596 nan 8.240 nan 0.000 0.444 141 T N 1.537 116.144 114.554 0.089 0.000 2.881 141 T HA -0.051 4.298 4.350 -0.001 0.000 0.270 141 T C 1.908 176.626 174.700 0.030 0.000 1.068 141 T CA 1.217 63.347 62.100 0.050 0.000 1.131 141 T CB -0.752 68.131 68.868 0.026 0.000 0.871 141 T HN 0.691 nan 8.240 nan 0.000 0.479 142 I N -2.851 117.727 120.570 0.013 0.000 3.883 142 I HA 0.637 4.807 4.170 -0.001 0.000 0.326 142 I C 1.562 177.681 176.117 0.004 0.000 1.283 142 I CA 0.114 61.406 61.300 -0.014 0.000 1.161 142 I CB -0.078 37.882 38.000 -0.067 0.000 1.012 142 I HN 0.386 nan 8.210 nan 0.000 0.421 143 G N 0.761 109.583 108.800 0.037 0.000 2.175 143 G HA2 0.110 4.069 3.960 -0.001 0.000 0.182 143 G HA3 0.110 4.069 3.960 -0.001 0.000 0.182 143 G C 0.672 175.599 174.900 0.046 0.000 1.003 143 G CA -0.311 44.821 45.100 0.053 0.000 0.666 143 G HN 1.445 nan 8.290 nan 0.000 0.506 144 G N -0.654 108.128 108.800 -0.029 0.000 2.760 144 G HA2 0.134 4.093 3.960 -0.001 0.000 0.246 144 G HA3 0.134 4.093 3.960 -0.001 0.000 0.246 144 G C -0.943 173.751 174.900 -0.344 0.000 1.359 144 G CA 0.232 45.171 45.100 -0.269 0.000 0.861 144 G HN 0.543 nan 8.290 nan 0.000 0.541 145 P HA -0.089 nan 4.420 nan 0.000 0.216 145 P C 1.925 179.118 177.300 -0.179 0.000 1.150 145 P CA 2.092 64.958 63.100 -0.391 0.000 0.843 145 P CB -0.049 31.371 31.700 -0.467 0.000 0.787 146 K N -0.484 119.848 120.400 -0.113 0.000 2.032 146 K HA -0.177 4.142 4.320 -0.001 0.000 0.209 146 K C 1.998 178.580 176.600 -0.029 0.000 1.048 146 K CA 1.220 57.476 56.287 -0.051 0.000 0.927 146 K CB -0.377 32.114 32.500 -0.015 0.000 0.712 146 K HN 0.143 nan 8.250 nan 0.000 0.441 147 E N 0.721 120.907 120.200 -0.022 0.000 2.208 147 E HA -0.126 4.224 4.350 -0.001 0.000 0.193 147 E C 1.962 178.593 176.600 0.052 0.000 0.988 147 E CA 0.547 56.956 56.400 0.014 0.000 0.828 147 E CB -0.079 29.626 29.700 0.009 0.000 0.763 147 E HN 0.138 nan 8.360 nan 0.000 0.478 148 L N 0.978 122.210 121.223 0.015 0.000 2.056 148 L HA -0.083 4.257 4.340 -0.001 0.000 0.207 148 L C 2.073 179.040 176.870 0.161 0.000 1.078 148 L CA 1.793 56.687 54.840 0.090 0.000 0.749 148 L CB -0.893 41.188 42.059 0.036 0.000 0.901 148 L HN -0.019 nan 8.230 nan 0.000 0.433 149 T N 0.018 114.611 114.554 0.065 0.000 2.788 149 T HA -0.141 4.209 4.350 -0.001 0.000 0.268 149 T C 1.914 176.668 174.700 0.091 0.000 1.044 149 T CA 1.290 63.428 62.100 0.063 0.000 1.139 149 T CB -0.504 68.362 68.868 -0.002 0.000 0.867 149 T HN 0.520 nan 8.240 nan 0.000 0.454 150 A N 1.146 124.011 122.820 0.074 0.000 1.902 150 A HA -0.034 4.285 4.320 -0.001 0.000 0.217 150 A C 1.993 179.675 177.584 0.164 0.000 1.181 150 A CA 1.349 53.428 52.037 0.070 0.000 0.623 150 A CB -0.948 18.077 19.000 0.042 0.000 0.818 150 A HN 0.502 nan 8.150 nan 0.000 0.443 151 F N 0.716 120.694 119.950 0.046 0.000 2.126 151 F HA -0.151 4.375 4.527 -0.001 0.000 0.299 151 F C 1.818 177.668 175.800 0.082 0.000 1.096 151 F CA 1.778 59.814 58.000 0.060 0.000 1.255 151 F CB -0.326 38.703 39.000 0.049 0.000 0.997 151 F HN 0.147 nan 8.300 nan 0.000 0.479 152 L N -0.633 120.590 121.223 0.001 0.000 2.027 152 L HA -0.224 4.116 4.340 -0.001 0.000 0.206 152 L C 2.763 179.622 176.870 -0.019 0.000 1.074 152 L CA 1.583 56.365 54.840 -0.097 0.000 0.745 152 L CB -1.270 40.831 42.059 0.070 0.000 0.898 152 L HN 0.267 nan 8.230 nan 0.000 0.433 153 H N 0.724 119.776 119.070 -0.030 0.000 2.352 153 H HA -0.230 4.326 4.556 -0.001 0.000 0.299 153 H C 1.989 177.330 175.328 0.022 0.000 1.097 153 H CA 1.991 58.023 56.048 -0.027 0.000 1.311 153 H CB -0.080 29.575 29.762 -0.178 0.000 1.377 153 H HN 0.389 nan 8.280 nan 0.000 0.504 154 N N 0.839 119.616 118.700 0.128 0.000 2.223 154 N HA -0.124 4.615 4.740 -0.001 0.000 0.185 154 N C 1.929 177.416 175.510 -0.039 0.000 1.016 154 N CA 1.408 54.502 53.050 0.072 0.000 0.863 154 N CB -0.094 38.431 38.487 0.064 0.000 0.983 154 N HN 0.544 nan 8.380 nan 0.000 0.429 155 M N -2.650 116.859 119.600 -0.151 0.000 2.505 155 M HA 0.316 4.796 4.480 -0.001 0.000 0.230 155 M C 0.897 177.125 176.300 -0.120 0.000 1.153 155 M CA 0.752 55.945 55.300 -0.178 0.000 0.997 155 M CB 0.553 32.952 32.600 -0.336 0.000 1.606 155 M HN 0.031 nan 8.290 nan 0.000 0.481 156 G N 0.812 109.561 108.800 -0.085 0.000 2.179 156 G HA2 -0.234 3.725 3.960 -0.001 0.000 0.220 156 G HA3 -0.234 3.725 3.960 -0.001 0.000 0.220 156 G C -0.494 174.324 174.900 -0.136 0.000 0.990 156 G CA 0.150 45.165 45.100 -0.141 0.000 0.646 156 G HN 0.596 nan 8.290 nan 0.000 0.517 157 D N 0.330 120.719 120.400 -0.018 0.000 2.443 157 D HA 0.417 5.057 4.640 -0.001 0.000 0.221 157 D C 0.855 177.252 176.300 0.162 0.000 1.097 157 D CA -0.452 53.562 54.000 0.023 0.000 0.865 157 D CB -0.219 40.589 40.800 0.014 0.000 1.034 157 D HN 0.528 nan 8.370 nan 0.000 0.511 158 H N 1.956 120.968 119.070 -0.096 0.000 2.505 158 H HA 0.146 4.701 4.556 -0.001 0.000 0.289 158 H C 1.120 176.457 175.328 0.016 0.000 1.052 158 H CA -0.301 55.720 56.048 -0.046 0.000 1.156 158 H CB 1.302 31.003 29.762 -0.102 0.000 1.507 158 H HN 0.207 nan 8.280 nan 0.000 0.548 159 V N -0.114 119.873 119.914 0.123 0.000 2.743 159 V HA -0.044 4.075 4.120 -0.001 0.000 0.237 159 V C 1.068 177.199 176.094 0.062 0.000 1.113 159 V CA 0.700 63.047 62.300 0.077 0.000 1.141 159 V CB 0.572 32.428 31.823 0.054 0.000 0.873 159 V HN 0.218 nan 8.190 nan 0.000 0.486 160 T N 4.226 118.820 114.554 0.066 0.000 2.928 160 T HA 0.370 4.720 4.350 -0.001 0.000 0.305 160 T C -0.073 174.656 174.700 0.049 0.000 1.035 160 T CA 0.196 62.331 62.100 0.058 0.000 1.145 160 T CB 0.001 68.916 68.868 0.079 0.000 0.963 160 T HN 0.627 nan 8.240 nan 0.000 0.545 161 R N 1.701 122.212 120.500 0.018 0.000 2.535 161 R HA 0.675 5.014 4.340 -0.001 0.000 0.274 161 R C -2.000 174.265 176.300 -0.058 0.000 1.090 161 R CA -1.103 54.992 56.100 -0.008 0.000 0.930 161 R CB 0.921 31.213 30.300 -0.013 0.000 1.223 161 R HN 0.422 nan 8.270 nan 0.000 0.441 162 L N 2.051 123.215 121.223 -0.098 0.000 2.322 162 L HA 0.470 4.810 4.340 -0.001 0.000 0.281 162 L C -0.772 175.982 176.870 -0.193 0.000 1.014 162 L CA 0.210 54.923 54.840 -0.211 0.000 0.815 162 L CB 1.976 43.841 42.059 -0.322 0.000 1.247 162 L HN 0.858 nan 8.230 nan 0.000 0.421 163 D N 1.946 122.230 120.400 -0.193 0.000 2.482 163 D HA 0.242 4.881 4.640 -0.001 0.000 0.251 163 D C 0.124 176.351 176.300 -0.122 0.000 1.073 163 D CA 0.208 54.131 54.000 -0.129 0.000 0.892 163 D CB 0.542 41.298 40.800 -0.073 0.000 1.202 163 D HN 0.402 nan 8.370 nan 0.000 0.496 164 R N -0.807 119.598 120.500 -0.158 0.000 3.029 164 R HA 0.595 4.935 4.340 -0.001 0.000 0.239 164 R C -1.084 175.116 176.300 -0.167 0.000 1.351 164 R CA -0.873 55.204 56.100 -0.038 0.000 1.052 164 R CB 1.078 31.402 30.300 0.039 0.000 1.354 164 R HN -0.065 nan 8.270 nan 0.000 0.499 165 W N 0.103 121.356 121.300 -0.077 0.000 2.630 165 W HA 0.360 5.020 4.660 -0.000 0.000 0.365 165 W C 0.045 176.553 176.519 -0.018 0.000 1.270 165 W CA -0.576 56.739 57.345 -0.050 0.000 1.291 165 W CB 0.379 29.831 29.460 -0.015 0.000 1.440 165 W HN 0.138 nan 8.180 nan 0.000 0.652 166 E N 2.273 122.650 120.200 0.296 0.000 2.354 166 E HA 0.078 4.427 4.350 -0.001 0.000 0.269 166 E C -1.556 175.145 176.600 0.169 0.000 1.036 166 E CA -1.265 55.258 56.400 0.206 0.000 0.876 166 E CB 0.988 30.817 29.700 0.216 0.000 1.009 166 E HN 0.125 nan 8.360 nan 0.000 0.416 167 P HA 0.084 nan 4.420 nan 0.000 0.257 167 P C 0.334 177.686 177.300 0.086 0.000 1.241 167 P CA 0.318 63.482 63.100 0.108 0.000 0.816 167 P CB 0.644 32.397 31.700 0.089 0.000 1.150 168 E N 1.156 121.406 120.200 0.083 0.000 2.160 168 E HA -0.159 4.191 4.350 -0.001 0.000 0.195 168 E C 1.829 178.452 176.600 0.038 0.000 0.991 168 E CA 1.115 57.550 56.400 0.060 0.000 0.810 168 E CB -1.232 28.507 29.700 0.066 0.000 0.742 168 E HN 0.315 nan 8.360 nan 0.000 0.466 169 L N -0.727 120.512 121.223 0.026 0.000 2.549 169 L HA 0.012 4.352 4.340 -0.001 0.000 0.230 169 L C 0.936 177.805 176.870 -0.002 0.000 1.162 169 L CA 1.436 56.258 54.840 -0.031 0.000 0.834 169 L CB -0.278 41.697 42.059 -0.141 0.000 0.947 169 L HN -0.029 nan 8.230 nan 0.000 0.452 170 N N 0.404 119.126 118.700 0.036 0.000 2.270 170 N HA -0.057 4.682 4.740 -0.001 0.000 0.198 170 N C 1.348 176.880 175.510 0.037 0.000 1.117 170 N CA 0.464 53.544 53.050 0.049 0.000 0.845 170 N CB 0.263 38.790 38.487 0.065 0.000 0.980 170 N HN 0.646 nan 8.380 nan 0.000 0.486 171 E N 1.612 121.828 120.200 0.027 0.000 2.160 171 E HA -0.122 4.227 4.350 -0.001 0.000 0.195 171 E C 0.363 176.975 176.600 0.019 0.000 0.991 171 E CA 0.913 57.326 56.400 0.022 0.000 0.810 171 E CB -0.035 29.675 29.700 0.016 0.000 0.742 171 E HN 0.250 nan 8.360 nan 0.000 0.466 172 A N 0.071 122.901 122.820 0.016 0.000 2.687 172 A HA -0.213 4.106 4.320 -0.001 0.000 0.299 172 A C 0.180 177.767 177.584 0.006 0.000 1.497 172 A CA 0.740 52.786 52.037 0.015 0.000 0.751 172 A CB -2.536 16.485 19.000 0.035 0.000 1.048 172 A HN 0.386 nan 8.150 nan 0.000 0.464 173 I N 0.533 121.102 120.570 -0.002 0.000 2.618 173 I HA 0.148 4.318 4.170 -0.001 0.000 0.284 173 I C -1.616 174.491 176.117 -0.016 0.000 1.146 173 I CA -1.650 59.647 61.300 -0.006 0.000 1.425 173 I CB 0.512 38.508 38.000 -0.007 0.000 1.383 173 I HN 0.178 nan 8.210 nan 0.000 0.562 174 P HA 0.001 nan 4.420 nan 0.000 0.264 174 P C -0.026 177.252 177.300 -0.036 0.000 1.183 174 P CA 0.389 63.472 63.100 -0.029 0.000 0.763 174 P CB 0.277 31.965 31.700 -0.020 0.000 0.807 175 N N -0.922 117.745 118.700 -0.054 0.000 2.955 175 N HA -0.193 4.547 4.740 -0.001 0.000 0.230 175 N C 0.011 175.492 175.510 -0.048 0.000 0.891 175 N CA 1.156 54.174 53.050 -0.054 0.000 1.002 175 N CB -1.506 36.957 38.487 -0.040 0.000 1.063 175 N HN 0.524 nan 8.380 nan 0.000 0.601 176 D N 1.692 122.067 120.400 -0.042 0.000 2.348 176 D HA 0.125 4.764 4.640 -0.001 0.000 0.253 176 D C 1.035 177.308 176.300 -0.044 0.000 1.161 176 D CA 0.272 54.251 54.000 -0.036 0.000 0.876 176 D CB 0.630 41.414 40.800 -0.027 0.000 1.160 176 D HN 0.146 nan 8.370 nan 0.000 0.459 177 E N 2.662 122.839 120.200 -0.039 0.000 2.478 177 E HA 0.016 4.365 4.350 -0.001 0.000 0.194 177 E C 0.310 176.886 176.600 -0.040 0.000 1.045 177 E CA 0.004 56.379 56.400 -0.041 0.000 0.868 177 E CB 0.410 30.090 29.700 -0.032 0.000 0.885 177 E HN 0.329 nan 8.360 nan 0.000 0.505 178 R N 2.008 122.485 120.500 -0.038 0.000 2.623 178 R HA -0.040 4.300 4.340 -0.001 0.000 0.271 178 R C -0.049 176.216 176.300 -0.058 0.000 1.043 178 R CA 0.331 56.404 56.100 -0.044 0.000 1.083 178 R CB 0.147 30.424 30.300 -0.037 0.000 0.974 178 R HN 0.079 nan 8.270 nan 0.000 0.436 179 D N 0.298 120.651 120.400 -0.079 0.000 2.751 179 D HA -0.163 4.476 4.640 -0.001 0.000 0.233 179 D C -0.112 176.145 176.300 -0.072 0.000 1.149 179 D CA 1.738 55.676 54.000 -0.103 0.000 0.682 179 D CB -1.076 39.653 40.800 -0.119 0.000 1.068 179 D HN 0.738 nan 8.370 nan 0.000 0.429 180 T N -3.998 110.521 114.554 -0.058 0.000 2.926 180 T HA 0.738 5.088 4.350 -0.001 0.000 0.289 180 T C 0.097 174.772 174.700 -0.041 0.000 1.054 180 T CA -0.472 61.592 62.100 -0.061 0.000 1.015 180 T CB 3.452 72.285 68.868 -0.059 0.000 1.167 180 T HN 0.044 nan 8.240 nan 0.000 0.526 181 T N -0.189 114.330 114.554 -0.059 0.000 2.681 181 T HA 0.760 5.110 4.350 -0.001 0.000 0.296 181 T C -1.112 173.604 174.700 0.027 0.000 1.157 181 T CA -0.231 61.867 62.100 -0.004 0.000 1.025 181 T CB 1.410 70.294 68.868 0.026 0.000 1.441 181 T HN 1.244 nan 8.240 nan 0.000 0.504 182 T N -0.173 114.439 114.554 0.097 0.000 2.916 182 T HA 0.608 4.958 4.350 -0.001 0.000 0.292 182 T C -2.283 172.547 174.700 0.217 0.000 1.055 182 T CA -1.762 60.446 62.100 0.180 0.000 1.009 182 T CB 1.452 70.400 68.868 0.134 0.000 1.118 182 T HN 0.267 nan 8.240 nan 0.000 0.497 183 P HA -0.049 nan 4.420 nan 0.000 0.215 183 P C 1.691 179.064 177.300 0.122 0.000 1.153 183 P CA 1.689 64.918 63.100 0.215 0.000 0.853 183 P CB -0.270 31.521 31.700 0.151 0.000 0.788 184 A N -0.083 122.796 122.820 0.098 0.000 1.877 184 A HA -0.129 4.190 4.320 -0.001 0.000 0.216 184 A C 2.334 179.949 177.584 0.053 0.000 1.186 184 A CA 2.231 54.301 52.037 0.054 0.000 0.620 184 A CB -1.623 17.404 19.000 0.045 0.000 0.822 184 A HN 0.190 nan 8.150 nan 0.000 0.443 185 A N -0.971 121.891 122.820 0.070 0.000 1.877 185 A HA -0.127 4.192 4.320 -0.001 0.000 0.216 185 A C 2.207 179.836 177.584 0.075 0.000 1.186 185 A CA 2.380 54.453 52.037 0.060 0.000 0.620 185 A CB -0.518 18.521 19.000 0.065 0.000 0.822 185 A HN 0.585 nan 8.150 nan 0.000 0.443 186 M N 0.310 119.981 119.600 0.118 0.000 2.132 186 M HA 0.018 4.497 4.480 -0.001 0.000 0.263 186 M C 2.126 178.482 176.300 0.094 0.000 1.065 186 M CA 1.716 57.101 55.300 0.141 0.000 1.122 186 M CB -0.760 31.993 32.600 0.255 0.000 1.365 186 M HN 0.362 nan 8.290 nan 0.000 0.411 187 A N -0.630 122.230 122.820 0.066 0.000 1.877 187 A HA -0.186 4.133 4.320 -0.001 0.000 0.216 187 A C 2.284 179.882 177.584 0.023 0.000 1.186 187 A CA 2.667 54.720 52.037 0.026 0.000 0.620 187 A CB -1.695 17.298 19.000 -0.011 0.000 0.822 187 A HN 0.702 nan 8.150 nan 0.000 0.443 188 T N -3.530 111.036 114.554 0.020 0.000 2.777 188 T HA -0.115 4.235 4.350 -0.001 0.000 0.266 188 T C 1.820 176.528 174.700 0.013 0.000 1.040 188 T CA 1.983 64.088 62.100 0.008 0.000 1.141 188 T CB -0.984 67.881 68.868 -0.005 0.000 0.868 188 T HN 0.298 nan 8.240 nan 0.000 0.444 189 T N 2.220 116.790 114.554 0.027 0.000 2.746 189 T HA 0.039 4.389 4.350 -0.001 0.000 0.267 189 T C 1.784 176.515 174.700 0.052 0.000 1.039 189 T CA 1.241 63.360 62.100 0.031 0.000 1.142 189 T CB -0.530 68.368 68.868 0.049 0.000 0.866 189 T HN 0.255 nan 8.240 nan 0.000 0.444 190 L N 1.407 122.669 121.223 0.065 0.000 2.046 190 L HA 0.036 4.375 4.340 -0.001 0.000 0.208 190 L C 2.465 179.370 176.870 0.059 0.000 1.077 190 L CA 1.777 56.662 54.840 0.074 0.000 0.747 190 L CB -0.524 41.579 42.059 0.073 0.000 0.896 190 L HN 0.061 nan 8.230 nan 0.000 0.432 191 R N -0.404 120.119 120.500 0.040 0.000 2.081 191 R HA -0.182 4.157 4.340 -0.001 0.000 0.235 191 R C 2.279 178.593 176.300 0.023 0.000 1.131 191 R CA 1.752 57.869 56.100 0.028 0.000 0.960 191 R CB -0.129 30.178 30.300 0.012 0.000 0.856 191 R HN 0.383 nan 8.270 nan 0.000 0.436 192 K N 0.212 120.622 120.400 0.018 0.000 2.057 192 K HA -0.123 4.196 4.320 -0.001 0.000 0.207 192 K C 2.134 178.753 176.600 0.031 0.000 1.049 192 K CA 1.392 57.685 56.287 0.010 0.000 0.931 192 K CB -0.127 32.367 32.500 -0.011 0.000 0.714 192 K HN 0.223 nan 8.250 nan 0.000 0.440 193 L N 0.791 122.048 121.223 0.057 0.000 2.056 193 L HA -0.163 4.176 4.340 -0.001 0.000 0.207 193 L C 2.237 179.151 176.870 0.072 0.000 1.078 193 L CA 1.060 55.954 54.840 0.090 0.000 0.749 193 L CB -0.281 41.857 42.059 0.131 0.000 0.901 193 L HN 0.175 nan 8.230 nan 0.000 0.433 194 L N -1.101 120.159 121.223 0.060 0.000 2.270 194 L HA -0.049 4.291 4.340 -0.001 0.000 0.210 194 L C 1.934 178.818 176.870 0.024 0.000 1.104 194 L CA 1.511 56.380 54.840 0.048 0.000 0.804 194 L CB -0.412 41.682 42.059 0.059 0.000 0.937 194 L HN 0.427 nan 8.230 nan 0.000 0.450 195 T N -4.825 109.740 114.554 0.017 0.000 3.087 195 T HA 0.254 4.603 4.350 -0.001 0.000 0.283 195 T C 0.742 175.443 174.700 0.001 0.000 0.956 195 T CA 0.107 62.208 62.100 0.002 0.000 0.894 195 T CB 0.272 69.136 68.868 -0.006 0.000 1.160 195 T HN 0.117 nan 8.240 nan 0.000 0.532 196 G N 0.641 109.447 108.800 0.009 0.000 2.563 196 G HA2 0.466 4.425 3.960 -0.001 0.000 0.283 196 G HA3 0.466 4.425 3.960 -0.001 0.000 0.283 196 G C 0.313 175.218 174.900 0.009 0.000 1.309 196 G CA -0.512 44.591 45.100 0.004 0.000 1.022 196 G HN 0.178 nan 8.290 nan 0.000 0.501 197 E N -0.233 119.971 120.200 0.007 0.000 2.444 197 E HA 0.014 4.364 4.350 -0.001 0.000 0.191 197 E C 2.011 178.625 176.600 0.023 0.000 1.041 197 E CA -0.445 55.961 56.400 0.011 0.000 0.883 197 E CB 0.496 30.200 29.700 0.005 0.000 1.024 197 E HN 0.318 nan 8.360 nan 0.000 0.470 198 L N 0.150 121.392 121.223 0.032 0.000 2.017 198 L HA -0.039 4.300 4.340 -0.001 0.000 0.208 198 L C 0.714 177.632 176.870 0.079 0.000 1.073 198 L CA 1.612 56.486 54.840 0.056 0.000 0.745 198 L CB -0.088 42.009 42.059 0.064 0.000 0.894 198 L HN -0.018 nan 8.230 nan 0.000 0.432 199 L N -0.512 120.755 121.223 0.073 0.000 2.352 199 L HA 0.370 4.709 4.340 -0.001 0.000 0.269 199 L C 0.570 177.460 176.870 0.034 0.000 1.034 199 L CA -0.554 54.325 54.840 0.065 0.000 0.806 199 L CB 1.239 43.340 42.059 0.069 0.000 1.244 199 L HN 0.168 nan 8.230 nan 0.000 0.447 200 T N -1.912 112.657 114.554 0.024 0.000 2.828 200 T HA 0.151 4.501 4.350 -0.001 0.000 0.290 200 T C 1.333 176.030 174.700 -0.005 0.000 1.019 200 T CA -0.789 61.316 62.100 0.008 0.000 1.031 200 T CB 0.796 69.666 68.868 0.004 0.000 1.001 200 T HN 0.327 nan 8.240 nan 0.000 0.531 201 L N 1.038 122.254 121.223 -0.012 0.000 2.042 201 L HA -0.091 4.248 4.340 -0.001 0.000 0.210 201 L C 3.107 179.955 176.870 -0.037 0.000 1.076 201 L CA 2.385 57.211 54.840 -0.022 0.000 0.749 201 L CB -2.195 39.850 42.059 -0.023 0.000 0.893 201 L HN 0.999 nan 8.230 nan 0.000 0.432 202 A N -0.761 122.036 122.820 -0.038 0.000 1.883 202 A HA -0.200 4.119 4.320 -0.001 0.000 0.217 202 A C 2.579 180.112 177.584 -0.085 0.000 1.186 202 A CA 2.156 54.158 52.037 -0.058 0.000 0.624 202 A CB -0.597 18.375 19.000 -0.046 0.000 0.822 202 A HN 0.440 nan 8.150 nan 0.000 0.444 203 S N -1.003 114.660 115.700 -0.061 0.000 2.368 203 S HA -0.095 4.374 4.470 -0.001 0.000 0.224 203 S C 2.075 176.630 174.600 -0.075 0.000 1.029 203 S CA 1.101 59.257 58.200 -0.073 0.000 0.988 203 S CB -0.284 62.907 63.200 -0.015 0.000 0.838 203 S HN 0.570 nan 8.310 nan 0.000 0.462 204 R N 0.743 121.221 120.500 -0.037 0.000 2.091 204 R HA -0.137 4.203 4.340 -0.001 0.000 0.238 204 R C 2.548 178.818 176.300 -0.049 0.000 1.136 204 R CA 1.524 57.612 56.100 -0.020 0.000 0.959 204 R CB -0.237 30.058 30.300 -0.007 0.000 0.856 204 R HN 0.248 nan 8.270 nan 0.000 0.437 205 Q N 0.271 120.025 119.800 -0.077 0.000 2.123 205 Q HA -0.178 4.162 4.340 -0.001 0.000 0.199 205 Q C 1.885 177.776 176.000 -0.182 0.000 0.966 205 Q CA 1.537 57.285 55.803 -0.092 0.000 0.845 205 Q CB -0.025 28.664 28.738 -0.082 0.000 0.907 205 Q HN 0.119 nan 8.270 nan 0.000 0.439 206 Q N -0.336 119.290 119.800 -0.290 0.000 2.084 206 Q HA -0.126 4.213 4.340 -0.001 0.000 0.202 206 Q C 1.777 177.338 176.000 -0.733 0.000 0.978 206 Q CA 1.457 56.895 55.803 -0.608 0.000 0.844 206 Q CB -0.565 27.758 28.738 -0.691 0.000 0.898 206 Q HN 0.453 nan 8.270 nan 0.000 0.426 207 L N -0.185 120.830 121.223 -0.346 0.000 2.046 207 L HA -0.056 4.284 4.340 -0.001 0.000 0.208 207 L C 2.082 178.981 176.870 0.047 0.000 1.077 207 L CA 1.651 56.475 54.840 -0.027 0.000 0.747 207 L CB -0.556 41.553 42.059 0.083 0.000 0.896 207 L HN 0.377 nan 8.230 nan 0.000 0.432 208 I N -0.504 120.075 120.570 0.015 0.000 2.226 208 I HA -0.281 3.888 4.170 -0.001 0.000 0.245 208 I C 2.012 178.180 176.117 0.084 0.000 1.100 208 I CA 1.285 62.646 61.300 0.101 0.000 1.374 208 I CB -0.532 37.546 38.000 0.129 0.000 1.057 208 I HN 0.275 nan 8.210 nan 0.000 0.413 209 D N 0.168 120.549 120.400 -0.032 0.000 2.123 209 D HA -0.200 4.440 4.640 -0.001 0.000 0.196 209 D C 1.970 178.297 176.300 0.044 0.000 0.992 209 D CA 1.155 55.128 54.000 -0.045 0.000 0.833 209 D CB -0.248 40.448 40.800 -0.174 0.000 0.954 209 D HN 0.351 nan 8.370 nan 0.000 0.455 210 W N 0.745 122.055 121.300 0.017 0.000 2.358 210 W HA 0.004 4.663 4.660 -0.002 0.000 0.303 210 W C 2.348 178.861 176.519 -0.010 0.000 1.208 210 W CA 0.453 57.798 57.345 -0.001 0.000 1.274 210 W CB -0.947 28.510 29.460 -0.006 0.000 1.138 210 W HN 0.091 nan 8.180 nan 0.000 0.515 211 M N -0.297 119.441 119.600 0.229 0.000 2.296 211 M HA -0.170 4.310 4.480 -0.001 0.000 0.265 211 M C 1.887 178.203 176.300 0.026 0.000 1.064 211 M CA 1.590 56.959 55.300 0.115 0.000 1.109 211 M CB -0.635 32.030 32.600 0.109 0.000 1.396 211 M HN -0.012 nan 8.290 nan 0.000 0.430 212 E N 0.939 121.138 120.200 -0.002 0.000 2.204 212 E HA -0.013 4.337 4.350 -0.001 0.000 0.194 212 E C 0.406 176.968 176.600 -0.063 0.000 0.989 212 E CA 0.405 56.732 56.400 -0.122 0.000 0.824 212 E CB 0.266 29.884 29.700 -0.136 0.000 0.756 212 E HN 0.435 nan 8.360 nan 0.000 0.477 213 A N 0.886 123.716 122.820 0.016 0.000 2.340 213 A HA 0.385 4.704 4.320 -0.001 0.000 0.268 213 A C -0.544 177.050 177.584 0.017 0.000 1.100 213 A CA -0.109 51.944 52.037 0.027 0.000 0.803 213 A CB 0.795 19.841 19.000 0.077 0.000 1.043 213 A HN 0.305 nan 8.150 nan 0.000 0.488 214 D N -0.425 119.980 120.400 0.007 0.000 2.706 214 D HA 0.449 5.089 4.640 -0.001 0.000 0.227 214 D C -0.451 175.853 176.300 0.006 0.000 1.233 214 D CA -0.404 53.597 54.000 0.003 0.000 0.768 214 D CB 0.989 41.781 40.800 -0.014 0.000 1.490 214 D HN 0.189 nan 8.370 nan 0.000 0.458 215 K N 2.071 122.479 120.400 0.015 0.000 2.582 215 K HA 0.203 4.523 4.320 -0.001 0.000 0.204 215 K C 0.728 177.344 176.600 0.026 0.000 1.221 215 K CA 0.574 56.873 56.287 0.020 0.000 1.048 215 K CB 1.326 33.842 32.500 0.028 0.000 1.011 215 K HN 0.383 nan 8.250 nan 0.000 0.597 216 V N -4.021 115.906 119.914 0.021 0.000 3.426 216 V HA 0.472 4.591 4.120 -0.001 0.000 0.279 216 V C 1.136 177.227 176.094 -0.005 0.000 1.544 216 V CA 0.376 62.686 62.300 0.017 0.000 1.017 216 V CB 0.794 32.639 31.823 0.036 0.000 0.821 216 V HN -0.038 nan 8.190 nan 0.000 0.432 217 A N 1.034 123.848 122.820 -0.010 0.000 2.460 217 A HA 0.621 4.941 4.320 -0.001 0.000 0.258 217 A C 1.913 179.482 177.584 -0.026 0.000 1.300 217 A CA 0.665 52.690 52.037 -0.020 0.000 0.913 217 A CB -0.592 18.396 19.000 -0.021 0.000 1.031 217 A HN 0.698 nan 8.150 nan 0.000 0.512 218 G N 1.522 110.308 108.800 -0.023 0.000 2.440 218 G HA2 -0.171 3.788 3.960 -0.001 0.000 0.218 218 G HA3 -0.171 3.788 3.960 -0.001 0.000 0.218 218 G C -0.391 174.489 174.900 -0.034 0.000 1.154 218 G CA 1.270 46.353 45.100 -0.028 0.000 0.767 218 G HN 0.517 nan 8.290 nan 0.000 0.552 219 P HA 0.125 nan 4.420 nan 0.000 0.233 219 P C 1.125 178.403 177.300 -0.038 0.000 1.167 219 P CA 0.395 63.475 63.100 -0.033 0.000 0.770 219 P CB 0.155 31.838 31.700 -0.028 0.000 0.837 220 L N -1.783 119.418 121.223 -0.038 0.000 2.618 220 L HA 0.151 4.490 4.340 -0.001 0.000 0.156 220 L C 2.201 179.044 176.870 -0.046 0.000 1.675 220 L CA -0.488 54.329 54.840 -0.040 0.000 3.113 220 L CB -1.113 40.924 42.059 -0.036 0.000 3.006 220 L HN -0.258 nan 8.230 nan 0.000 0.867 221 L N -0.266 120.934 121.223 -0.039 0.000 2.079 221 L HA -0.191 4.149 4.340 -0.001 0.000 0.210 221 L C 2.801 179.631 176.870 -0.068 0.000 1.081 221 L CA 1.358 56.173 54.840 -0.042 0.000 0.752 221 L CB -0.581 41.471 42.059 -0.012 0.000 0.896 221 L HN 0.414 nan 8.230 nan 0.000 0.433 222 R N 0.092 120.556 120.500 -0.061 0.000 2.139 222 R HA -0.164 4.175 4.340 -0.001 0.000 0.243 222 R C 2.517 178.764 176.300 -0.087 0.000 1.145 222 R CA 1.667 57.724 56.100 -0.072 0.000 0.976 222 R CB -0.450 29.816 30.300 -0.057 0.000 0.866 222 R HN 0.500 nan 8.270 nan 0.000 0.449 223 S N -0.294 115.359 115.700 -0.078 0.000 2.474 223 S HA 0.003 4.473 4.470 -0.001 0.000 0.235 223 S C 1.767 176.303 174.600 -0.107 0.000 0.997 223 S CA 0.833 58.984 58.200 -0.081 0.000 0.949 223 S CB 0.316 63.478 63.200 -0.064 0.000 0.766 223 S HN 0.349 nan 8.310 nan 0.000 0.517 224 A N 0.005 122.745 122.820 -0.134 0.000 2.343 224 A HA 0.560 4.880 4.320 -0.001 0.000 0.223 224 A C 0.492 177.907 177.584 -0.282 0.000 1.214 224 A CA -0.382 51.549 52.037 -0.177 0.000 0.900 224 A CB -0.097 18.809 19.000 -0.157 0.000 0.942 224 A HN 0.458 nan 8.150 nan 0.000 0.507 225 L N 1.665 122.717 121.223 -0.284 0.000 2.331 225 L HA 0.416 4.756 4.340 -0.001 0.000 0.278 225 L C -2.421 174.223 176.870 -0.377 0.000 1.106 225 L CA -1.681 52.905 54.840 -0.423 0.000 0.824 225 L CB 0.665 42.575 42.059 -0.248 0.000 1.142 225 L HN 0.007 nan 8.230 nan 0.000 0.443 226 P HA 0.181 nan 4.420 nan 0.000 0.274 226 P C 0.027 177.285 177.300 -0.070 0.000 1.231 226 P CA -0.168 62.766 63.100 -0.276 0.000 0.790 226 P CB 0.930 32.462 31.700 -0.280 0.000 0.951 227 A N 2.794 125.605 122.820 -0.014 0.000 1.958 227 A HA -0.160 4.159 4.320 -0.001 0.000 0.221 227 A C 2.143 179.782 177.584 0.092 0.000 1.178 227 A CA 2.274 54.327 52.037 0.027 0.000 0.642 227 A CB -1.745 17.262 19.000 0.013 0.000 0.816 227 A HN 0.674 nan 8.150 nan 0.000 0.453 228 G N -2.416 106.476 108.800 0.154 0.000 2.744 228 G HA2 0.108 4.067 3.960 -0.001 0.000 0.211 228 G HA3 0.108 4.067 3.960 -0.001 0.000 0.211 228 G C 0.246 175.265 174.900 0.199 0.000 1.143 228 G CA -0.196 44.996 45.100 0.154 0.000 0.788 228 G HN 0.448 nan 8.290 nan 0.000 0.534 229 W N -0.266 121.002 121.300 -0.053 0.000 2.150 229 W HA 0.553 5.209 4.660 -0.007 0.000 0.341 229 W C 0.022 176.554 176.519 0.021 0.000 1.276 229 W CA -1.396 55.920 57.345 -0.048 0.000 1.238 229 W CB 0.263 29.648 29.460 -0.125 0.000 1.128 229 W HN -0.050 nan 8.180 nan 0.000 0.581 230 F N 4.311 124.314 119.950 0.088 0.000 2.399 230 F HA 0.655 5.180 4.527 -0.002 0.000 0.334 230 F C -0.655 175.208 175.800 0.105 0.000 1.097 230 F CA -1.328 56.706 58.000 0.057 0.000 1.076 230 F CB 0.541 39.537 39.000 -0.006 0.000 1.162 230 F HN 0.165 nan 8.300 nan 0.000 0.495 231 I N 4.825 125.030 120.570 -0.608 0.000 2.649 231 I HA 0.626 4.795 4.170 -0.001 0.000 0.289 231 I C -1.889 173.901 176.117 -0.544 0.000 1.222 231 I CA -0.453 60.663 61.300 -0.308 0.000 1.046 231 I CB 1.548 39.495 38.000 -0.088 0.000 1.272 231 I HN 0.808 nan 8.210 nan 0.000 0.425 232 A N 5.791 128.471 122.820 -0.232 0.000 2.311 232 A HA 0.802 5.121 4.320 -0.001 0.000 0.306 232 A C -1.403 176.186 177.584 0.010 0.000 1.189 232 A CA -0.363 51.613 52.037 -0.102 0.000 0.791 232 A CB 0.804 19.869 19.000 0.109 0.000 1.172 232 A HN 0.735 nan 8.150 nan 0.000 0.481 233 D N 0.990 121.386 120.400 -0.005 0.000 2.652 233 D HA 0.755 5.394 4.640 -0.001 0.000 0.285 233 D C -0.960 175.347 176.300 0.011 0.000 1.173 233 D CA -0.696 53.309 54.000 0.010 0.000 0.981 233 D CB 1.217 42.012 40.800 -0.008 0.000 1.440 233 D HN 0.275 nan 8.370 nan 0.000 0.485 234 K N -0.252 120.150 120.400 0.003 0.000 2.565 234 K HA 0.517 4.837 4.320 -0.001 0.000 0.251 234 K C -1.267 175.328 176.600 -0.010 0.000 0.956 234 K CA -0.335 55.952 56.287 -0.001 0.000 0.809 234 K CB 1.577 34.080 32.500 0.005 0.000 1.267 234 K HN 0.625 nan 8.250 nan 0.000 0.438 235 S N 1.299 116.993 115.700 -0.009 0.000 2.745 235 S HA 0.939 5.408 4.470 -0.001 0.000 0.292 235 S C 0.103 174.715 174.600 0.020 0.000 1.133 235 S CA -0.434 57.761 58.200 -0.009 0.000 0.998 235 S CB 1.696 64.885 63.200 -0.017 0.000 1.087 235 S HN 0.765 nan 8.310 nan 0.000 0.551 236 G N -1.026 107.797 108.800 0.039 0.000 2.718 236 G HA2 0.755 4.715 3.960 -0.001 0.000 0.295 236 G HA3 0.755 4.715 3.960 -0.001 0.000 0.295 236 G C -1.451 173.488 174.900 0.064 0.000 1.421 236 G CA -0.492 44.656 45.100 0.079 0.000 0.902 236 G HN 1.263 nan 8.290 nan 0.000 0.501 237 A N -0.424 122.427 122.820 0.052 0.000 2.520 237 A HA 1.008 5.328 4.320 -0.001 0.000 0.298 237 A C -0.033 177.577 177.584 0.044 0.000 1.051 237 A CA 0.041 52.099 52.037 0.034 0.000 0.690 237 A CB 1.894 20.883 19.000 -0.018 0.000 1.281 237 A HN 2.104 nan 8.150 nan 0.000 0.402 241 R N 0.041 120.559 120.500 0.031 0.000 3.516 241 R HA -0.245 4.095 4.340 -0.001 0.000 0.271 241 R C 0.667 176.994 176.300 0.046 0.000 1.098 241 R CA 0.928 57.048 56.100 0.035 0.000 0.732 241 R CB -1.882 28.437 30.300 0.032 0.000 1.152 241 R HN 0.997 nan 8.270 nan 0.000 0.455 242 G N -0.948 107.878 108.800 0.043 0.000 2.166 242 G HA2 -0.384 3.575 3.960 -0.001 0.000 0.260 242 G HA3 -0.384 3.575 3.960 -0.001 0.000 0.260 242 G C 0.120 175.063 174.900 0.072 0.000 0.986 242 G CA 0.485 45.615 45.100 0.050 0.000 0.683 242 G HN 0.449 nan 8.290 nan 0.000 0.527 243 S N -0.369 115.380 115.700 0.082 0.000 2.549 243 S HA 0.594 5.063 4.470 -0.001 0.000 0.283 243 S C 0.425 175.089 174.600 0.107 0.000 1.320 243 S CA 0.334 58.605 58.200 0.117 0.000 1.058 243 S CB 1.678 64.947 63.200 0.115 0.000 0.882 243 S HN 0.794 nan 8.310 nan 0.000 0.498 244 R N 0.629 121.210 120.500 0.135 0.000 2.629 244 R HA 0.669 5.008 4.340 -0.001 0.000 0.266 244 R C -0.582 175.790 176.300 0.121 0.000 1.051 244 R CA -0.019 56.140 56.100 0.099 0.000 0.895 244 R CB 1.440 31.772 30.300 0.054 0.000 1.246 244 R HN 0.858 nan 8.270 nan 0.000 0.459 245 G N 1.940 110.783 108.800 0.070 0.000 2.559 245 G HA2 0.614 4.574 3.960 -0.001 0.000 0.291 245 G HA3 0.614 4.574 3.960 -0.001 0.000 0.291 245 G C -1.851 172.965 174.900 -0.140 0.000 1.424 245 G CA -0.386 44.679 45.100 -0.059 0.000 0.786 245 G HN 0.665 nan 8.290 nan 0.000 0.485 246 I N -0.061 120.326 120.570 -0.305 0.000 2.787 246 I HA 0.632 4.801 4.170 -0.001 0.000 0.294 246 I C -1.369 174.599 176.117 -0.249 0.000 1.365 246 I CA -1.342 59.842 61.300 -0.193 0.000 1.029 246 I CB 2.162 40.100 38.000 -0.104 0.000 1.313 246 I HN 0.750 nan 8.210 nan 0.000 0.431 247 I N 4.390 124.878 120.570 -0.136 0.000 2.569 247 I HA 1.006 5.176 4.170 -0.001 0.000 0.296 247 I C -0.912 175.195 176.117 -0.017 0.000 1.028 247 I CA -0.401 60.846 61.300 -0.088 0.000 1.082 247 I CB 1.906 39.886 38.000 -0.033 0.000 1.264 247 I HN 0.670 nan 8.210 nan 0.000 0.429 248 A N 3.918 126.747 122.820 0.015 0.000 2.605 248 A HA 0.884 5.203 4.320 -0.001 0.000 0.294 248 A C -1.400 176.253 177.584 0.114 0.000 1.062 248 A CA -0.446 51.629 52.037 0.064 0.000 0.682 248 A CB 1.540 20.578 19.000 0.062 0.000 1.278 248 A HN 1.333 nan 8.150 nan 0.000 0.410 249 A N 1.236 124.158 122.820 0.170 0.000 2.318 249 A HA 0.805 5.124 4.320 -0.001 0.000 0.317 249 A C -0.441 177.347 177.584 0.340 0.000 1.159 249 A CA -0.270 51.907 52.037 0.233 0.000 0.799 249 A CB 0.238 19.384 19.000 0.243 0.000 1.194 249 A HN 2.154 nan 8.150 nan 0.000 0.479 250 L N 0.303 121.746 121.223 0.367 0.000 2.479 250 L HA 1.088 5.427 4.340 -0.001 0.000 0.255 250 L C -0.269 176.830 176.870 0.383 0.000 1.026 250 L CA -0.662 54.434 54.840 0.427 0.000 0.842 250 L CB 2.131 44.416 42.059 0.378 0.000 1.444 250 L HN 1.185 nan 8.230 nan 0.000 0.409 251 G N 0.154 109.062 108.800 0.180 0.000 2.519 251 G HA2 0.519 4.478 3.960 -0.001 0.000 0.292 251 G HA3 0.519 4.478 3.960 -0.001 0.000 0.292 251 G C -3.414 170.871 174.900 -1.025 0.000 1.507 251 G CA -0.670 44.227 45.100 -0.339 0.000 0.806 251 G HN 0.544 nan 8.290 nan 0.000 0.523 255 G N 1.772 110.551 108.800 -0.035 0.000 2.175 255 G HA2 -0.311 3.649 3.960 -0.001 0.000 0.265 255 G HA3 -0.311 3.649 3.960 -0.001 0.000 0.265 255 G C 0.403 175.294 174.900 -0.015 0.000 0.979 255 G CA 0.914 46.062 45.100 0.080 0.000 0.663 255 G HN 0.451 nan 8.290 nan 0.000 0.533 256 K N 0.905 121.220 120.400 -0.140 0.000 2.463 256 K HA 0.477 4.797 4.320 -0.001 0.000 0.255 256 K C -2.771 173.668 176.600 -0.270 0.000 0.942 256 K CA -2.228 53.882 56.287 -0.295 0.000 0.814 256 K CB 2.825 35.199 32.500 -0.210 0.000 1.122 256 K HN 0.035 nan 8.250 nan 0.000 0.425 257 P HA 0.057 nan 4.420 nan 0.000 0.275 257 P C -0.193 177.090 177.300 -0.028 0.000 1.227 257 P CA -0.078 62.963 63.100 -0.098 0.000 0.781 257 P CB 1.251 32.866 31.700 -0.142 0.000 0.906 258 S N 1.777 117.554 115.700 0.129 0.000 2.744 258 S HA 0.272 4.741 4.470 -0.001 0.000 0.265 258 S C 0.495 175.173 174.600 0.131 0.000 1.065 258 S CA -0.478 57.794 58.200 0.122 0.000 1.191 258 S CB 0.376 63.671 63.200 0.159 0.000 1.150 258 S HN 0.418 nan 8.310 nan 0.000 0.646 259 R N -0.073 120.559 120.500 0.220 0.000 2.774 259 R HA 0.649 4.989 4.340 -0.001 0.000 0.272 259 R C -1.738 174.656 176.300 0.158 0.000 1.000 259 R CA -0.654 55.525 56.100 0.133 0.000 0.906 259 R CB 1.723 32.061 30.300 0.064 0.000 1.227 259 R HN 0.180 nan 8.270 nan 0.000 0.468 260 I N 1.683 122.299 120.570 0.076 0.000 2.433 260 I HA 0.419 4.589 4.170 -0.001 0.000 0.292 260 I C -0.782 175.343 176.117 0.013 0.000 1.001 260 I CA -0.969 60.369 61.300 0.063 0.000 1.119 260 I CB 2.174 40.193 38.000 0.033 0.000 1.289 260 I HN 0.173 nan 8.210 nan 0.000 0.438 261 V N 6.965 126.891 119.914 0.020 0.000 2.656 261 V HA 0.525 4.645 4.120 -0.001 0.000 0.307 261 V C -0.505 175.531 176.094 -0.097 0.000 1.051 261 V CA -0.672 61.594 62.300 -0.057 0.000 0.893 261 V CB 2.363 34.227 31.823 0.068 0.000 0.999 261 V HN 0.370 nan 8.190 nan 0.000 0.426 262 V N 5.902 125.698 119.914 -0.197 0.000 2.577 262 V HA 0.598 4.717 4.120 -0.001 0.000 0.303 262 V C -0.701 175.246 176.094 -0.245 0.000 1.042 262 V CA -0.326 61.839 62.300 -0.224 0.000 0.872 262 V CB 1.957 33.688 31.823 -0.153 0.000 0.998 262 V HN 0.727 nan 8.190 nan 0.000 0.423 263 I N 5.055 125.419 120.570 -0.343 0.000 2.534 263 I HA 0.576 4.745 4.170 -0.001 0.000 0.288 263 I C -1.478 174.348 176.117 -0.484 0.000 1.077 263 I CA -0.550 60.612 61.300 -0.230 0.000 1.051 263 I CB 2.186 40.158 38.000 -0.047 0.000 1.234 263 I HN 0.456 nan 8.210 nan 0.000 0.425 264 Y N 2.786 122.901 120.300 -0.309 0.000 2.545 264 Y HA 0.712 5.261 4.550 -0.001 0.000 0.348 264 Y C 0.121 175.766 175.900 -0.426 0.000 1.002 264 Y CA -0.816 57.032 58.100 -0.421 0.000 1.039 264 Y CB 2.549 40.573 38.460 -0.727 0.000 1.271 264 Y HN 0.433 nan 8.280 nan 0.000 0.467 265 T N 0.638 115.256 114.554 0.107 0.000 2.932 265 T HA 0.637 4.986 4.350 -0.001 0.000 0.318 265 T C -1.496 173.402 174.700 0.329 0.000 1.265 265 T CA -0.343 61.901 62.100 0.241 0.000 1.036 265 T CB 1.585 70.535 68.868 0.136 0.000 1.209 265 T HN 0.723 nan 8.240 nan 0.000 0.484 266 T N 1.104 115.869 114.554 0.351 0.000 2.889 266 T HA 0.612 4.961 4.350 -0.001 0.000 0.315 266 T C 0.781 175.567 174.700 0.143 0.000 1.291 266 T CA 0.983 63.216 62.100 0.221 0.000 1.028 266 T CB 0.876 69.871 68.868 0.211 0.000 1.235 266 T HN 1.820 nan 8.240 nan 0.000 0.491 267 G N 1.827 110.681 108.800 0.091 0.000 2.213 267 G HA2 -0.204 3.755 3.960 -0.001 0.000 0.236 267 G HA3 -0.204 3.755 3.960 -0.001 0.000 0.236 267 G C 0.445 175.380 174.900 0.058 0.000 0.991 267 G CA 0.547 45.685 45.100 0.063 0.000 0.629 267 G HN 1.206 nan 8.290 nan 0.000 0.517 268 S N -0.121 115.618 115.700 0.067 0.000 2.585 268 S HA 0.471 4.940 4.470 -0.001 0.000 0.273 268 S C 1.191 175.814 174.600 0.038 0.000 1.339 268 S CA 0.645 58.876 58.200 0.051 0.000 1.028 268 S CB 0.996 64.228 63.200 0.053 0.000 0.906 268 S HN 0.401 nan 8.310 nan 0.000 0.528 269 Q N 1.574 121.392 119.800 0.029 0.000 2.247 269 Q HA 0.288 4.627 4.340 -0.001 0.000 0.204 269 Q C 0.471 176.482 176.000 0.018 0.000 0.872 269 Q CA -0.287 55.529 55.803 0.022 0.000 0.951 269 Q CB 0.574 29.323 28.738 0.019 0.000 1.099 269 Q HN 0.755 nan 8.270 nan 0.000 0.501 270 A N 1.481 124.313 122.820 0.020 0.000 2.366 270 A HA 0.280 4.599 4.320 -0.001 0.000 0.249 270 A C 0.712 178.303 177.584 0.011 0.000 1.084 270 A CA -0.247 51.799 52.037 0.014 0.000 0.794 270 A CB 0.217 19.225 19.000 0.013 0.000 1.034 270 A HN 0.283 nan 8.150 nan 0.000 0.491 271 T N -0.474 114.083 114.554 0.006 0.000 2.802 271 T HA 0.228 4.577 4.350 -0.001 0.000 0.305 271 T C 1.093 175.794 174.700 0.001 0.000 1.053 271 T CA 0.479 62.581 62.100 0.003 0.000 1.058 271 T CB 0.261 69.129 68.868 -0.000 0.000 0.988 271 T HN 0.594 nan 8.240 nan 0.000 0.539 272 M N 0.863 120.462 119.600 -0.002 0.000 2.108 272 M HA -0.077 4.402 4.480 -0.001 0.000 0.261 272 M C 1.523 177.817 176.300 -0.009 0.000 1.066 272 M CA 1.770 57.066 55.300 -0.006 0.000 1.107 272 M CB -1.101 31.492 32.600 -0.013 0.000 1.356 272 M HN 0.719 nan 8.290 nan 0.000 0.406 273 D N -0.014 120.380 120.400 -0.010 0.000 2.144 273 D HA -0.160 4.479 4.640 -0.001 0.000 0.199 273 D C 1.932 178.225 176.300 -0.013 0.000 0.984 273 D CA 1.493 55.486 54.000 -0.013 0.000 0.834 273 D CB -0.266 40.527 40.800 -0.012 0.000 0.955 273 D HN 0.578 nan 8.370 nan 0.000 0.465 274 E N 0.378 120.572 120.200 -0.009 0.000 2.072 274 E HA -0.109 4.240 4.350 -0.001 0.000 0.191 274 E C 2.256 178.850 176.600 -0.009 0.000 0.985 274 E CA 0.598 56.992 56.400 -0.009 0.000 0.801 274 E CB 0.035 29.733 29.700 -0.004 0.000 0.750 274 E HN 0.207 nan 8.360 nan 0.000 0.452 275 R N 0.658 121.156 120.500 -0.004 0.000 2.075 275 R HA -0.069 4.270 4.340 -0.001 0.000 0.232 275 R C 2.134 178.427 176.300 -0.012 0.000 1.126 275 R CA 1.131 57.229 56.100 -0.002 0.000 0.963 275 R CB -0.147 30.159 30.300 0.009 0.000 0.858 275 R HN 0.115 nan 8.270 nan 0.000 0.435 276 N N 0.665 119.355 118.700 -0.016 0.000 2.069 276 N HA -0.197 4.542 4.740 -0.001 0.000 0.191 276 N C 1.684 177.176 175.510 -0.030 0.000 1.031 276 N CA 1.132 54.168 53.050 -0.023 0.000 0.852 276 N CB -0.302 38.170 38.487 -0.024 0.000 1.018 276 N HN 0.210 nan 8.380 nan 0.000 0.423 277 R N 0.771 121.254 120.500 -0.028 0.000 2.091 277 R HA -0.102 4.238 4.340 -0.001 0.000 0.238 277 R C 1.727 178.003 176.300 -0.040 0.000 1.136 277 R CA 1.216 57.295 56.100 -0.034 0.000 0.959 277 R CB 0.085 30.367 30.300 -0.029 0.000 0.856 277 R HN 0.196 nan 8.270 nan 0.000 0.437 278 Q N 0.501 120.279 119.800 -0.037 0.000 2.084 278 Q HA -0.132 4.207 4.340 -0.001 0.000 0.202 278 Q C 2.218 178.183 176.000 -0.059 0.000 0.978 278 Q CA 1.445 57.219 55.803 -0.047 0.000 0.844 278 Q CB -0.208 28.506 28.738 -0.039 0.000 0.898 278 Q HN 0.477 nan 8.270 nan 0.000 0.426 279 I N 0.456 120.997 120.570 -0.048 0.000 2.315 279 I HA -0.238 3.932 4.170 -0.001 0.000 0.248 279 I C 2.243 178.329 176.117 -0.050 0.000 1.117 279 I CA 0.984 62.254 61.300 -0.050 0.000 1.404 279 I CB -0.384 37.592 38.000 -0.040 0.000 1.071 279 I HN 0.054 nan 8.210 nan 0.000 0.419 280 A N 0.242 123.032 122.820 -0.050 0.000 1.930 280 A HA -0.164 4.156 4.320 -0.001 0.000 0.217 280 A C 2.209 179.755 177.584 -0.064 0.000 1.175 280 A CA 1.298 53.302 52.037 -0.056 0.000 0.627 280 A CB -0.325 18.642 19.000 -0.056 0.000 0.815 280 A HN 0.300 nan 8.150 nan 0.000 0.443 281 E N 0.003 120.164 120.200 -0.065 0.000 2.150 281 E HA -0.102 4.247 4.350 -0.001 0.000 0.193 281 E C 1.904 178.456 176.600 -0.080 0.000 0.985 281 E CA 0.799 57.157 56.400 -0.070 0.000 0.814 281 E CB -0.339 29.322 29.700 -0.066 0.000 0.752 281 E HN 0.740 nan 8.360 nan 0.000 0.466 282 I N 0.559 121.072 120.570 -0.095 0.000 2.286 282 I HA -0.178 3.991 4.170 -0.001 0.000 0.248 282 I C 2.425 178.502 176.117 -0.066 0.000 1.115 282 I CA 1.216 62.437 61.300 -0.132 0.000 1.392 282 I CB -0.443 37.450 38.000 -0.179 0.000 1.065 282 I HN 0.103 nan 8.210 nan 0.000 0.418 283 G N 0.465 109.241 108.800 -0.039 0.000 2.422 283 G HA2 -0.228 3.732 3.960 -0.001 0.000 0.218 283 G HA3 -0.228 3.732 3.960 -0.001 0.000 0.218 283 G C 1.859 176.728 174.900 -0.052 0.000 1.146 283 G CA 0.790 45.879 45.100 -0.017 0.000 0.769 283 G HN 0.486 nan 8.290 nan 0.000 0.547 284 A N 0.506 123.280 122.820 -0.078 0.000 1.930 284 A HA 0.012 4.331 4.320 -0.001 0.000 0.217 284 A C 2.626 180.170 177.584 -0.068 0.000 1.175 284 A CA 2.263 54.240 52.037 -0.101 0.000 0.627 284 A CB -0.715 18.228 19.000 -0.096 0.000 0.815 284 A HN 0.427 nan 8.150 nan 0.000 0.443 285 S N -0.678 115.007 115.700 -0.026 0.000 2.368 285 S HA -0.126 4.343 4.470 -0.001 0.000 0.224 285 S C 1.957 176.636 174.600 0.131 0.000 1.029 285 S CA 1.390 59.618 58.200 0.047 0.000 0.988 285 S CB -0.472 62.745 63.200 0.029 0.000 0.838 285 S HN 0.554 nan 8.310 nan 0.000 0.462 286 L N 1.111 122.407 121.223 0.122 0.000 2.042 286 L HA 0.009 4.348 4.340 -0.001 0.000 0.210 286 L C 1.920 178.999 176.870 0.349 0.000 1.076 286 L CA 1.742 56.735 54.840 0.255 0.000 0.749 286 L CB -0.678 41.557 42.059 0.293 0.000 0.893 286 L HN 0.302 nan 8.230 nan 0.000 0.432 287 I N -0.083 120.572 120.570 0.141 0.000 2.233 287 I HA -0.230 3.940 4.170 -0.001 0.000 0.243 287 I C 2.553 178.699 176.117 0.049 0.000 1.093 287 I CA 1.508 62.804 61.300 -0.006 0.000 1.380 287 I CB -0.752 37.015 38.000 -0.388 0.000 1.067 287 I HN 0.351 nan 8.210 nan 0.000 0.413 288 K N -0.093 120.268 120.400 -0.066 0.000 2.063 288 K HA -0.199 4.120 4.320 -0.001 0.000 0.208 288 K C 1.307 177.747 176.600 -0.266 0.000 1.048 288 K CA 1.569 57.724 56.287 -0.221 0.000 0.928 288 K CB -0.114 32.148 32.500 -0.396 0.000 0.713 288 K HN 0.427 nan 8.250 nan 0.000 0.442 289 H N -0.964 118.139 119.070 0.055 0.000 2.507 289 H HA -0.008 4.547 4.556 -0.001 0.000 0.294 289 H C 0.231 175.690 175.328 0.219 0.000 1.064 289 H CA -0.416 55.648 56.048 0.026 0.000 1.138 289 H CB -0.238 29.365 29.762 -0.264 0.000 1.515 289 H HN 0.327 nan 8.280 nan 0.000 0.547 290 W N 0.000 121.404 121.300 0.174 0.000 2.388 290 W HA 0.000 4.661 4.660 0.001 0.000 0.303 290 W CA 0.000 57.475 57.345 0.217 0.000 1.226 290 W CB 0.000 29.649 29.460 0.315 0.000 1.126 290 W HN 0.000 nan 8.180 nan 0.000 0.535