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 3fi3_1_A DATA FIRST_RESID 45 DATA SEQUENCE DNQFYSVEVG DSTFTVLKRY QNLKPIXXXX XGIVCAAYDA VLDRNVAIKK DATA SEQUENCE LSRPFQNQTH AKRAYRELVL MKXVNHKNII SLLNVFTPQK TLEEFQDVYL DATA SEQUENCE VMELMDANLX QVIQMELDHE RMSYLLYQML XGIKHLHSAG IIHRDLKPSN DATA SEQUENCE IVVKSDXTLK ILDFGLARXX XXXXXXXXXX VTRYYRAPEV ILGMGYKENV DATA SEQUENCE DIWSVGCIMG EMVRHKILFP GRDYIDQWNK VIEQLGTPCP EFMKKLQPTV DATA SEQUENCE RNYVENRPKY AGLTFPKLFP DSLFPADSEH NKLKASQARD LLSKMLVIDP DATA SEQUENCE AKRISVDDAL QHPYINVWYX XXXXXXXPPQ IYDKQLDERE HTIEEWKELI DATA SEQUENCE YKEVMNS 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 45 D HA 0.000 nan 4.640 nan 0.000 0.175 45 D C 0.000 176.438 176.300 0.230 0.000 2.045 45 D CA 0.000 54.143 54.000 0.238 0.000 0.868 45 D CB 0.000 40.885 40.800 0.141 0.000 0.688 46 N N 0.428 119.214 118.700 0.144 0.000 2.461 46 N HA 0.120 4.878 4.740 0.031 0.000 0.188 46 N C 0.949 176.490 175.510 0.052 0.000 1.134 46 N CA 0.288 53.395 53.050 0.095 0.000 0.878 46 N CB 0.303 38.822 38.487 0.052 0.000 0.972 46 N HN 0.247 nan 8.380 nan 0.000 0.456 47 Q N -0.536 119.289 119.800 0.042 0.000 2.424 47 Q HA 0.119 4.478 4.340 0.031 0.000 0.204 47 Q C -0.514 175.257 176.000 -0.382 0.000 0.933 47 Q CA 0.577 56.258 55.803 -0.203 0.000 0.929 47 Q CB 0.366 28.903 28.738 -0.335 0.000 1.037 47 Q HN 0.308 nan 8.270 nan 0.000 0.511 48 F N -0.257 119.720 119.950 0.044 0.000 2.579 48 F HA 0.397 4.942 4.527 0.031 0.000 0.324 48 F C -0.335 175.577 175.800 0.186 0.000 1.058 48 F CA -1.415 56.629 58.000 0.073 0.000 0.944 48 F CB 1.336 40.353 39.000 0.027 0.000 1.245 48 F HN -0.105 nan 8.300 nan 0.000 0.477 49 Y N -1.513 118.908 120.300 0.202 0.000 2.609 49 Y HA 0.835 5.404 4.550 0.031 0.000 0.342 49 Y C -1.241 174.756 175.900 0.163 0.000 1.058 49 Y CA -1.764 56.424 58.100 0.146 0.000 1.055 49 Y CB 1.182 39.697 38.460 0.090 0.000 1.292 49 Y HN 0.399 nan 8.280 nan 0.000 0.476 50 S N 0.957 116.662 115.700 0.010 0.000 2.532 50 S HA 0.789 5.277 4.470 0.031 0.000 0.301 50 S C -1.514 173.091 174.600 0.009 0.000 1.083 50 S CA -0.712 57.461 58.200 -0.045 0.000 1.025 50 S CB 1.744 64.979 63.200 0.058 0.000 1.056 50 S HN 0.966 nan 8.310 nan 0.000 0.494 51 V N 2.258 122.184 119.914 0.021 0.000 2.891 51 V HA 0.447 4.586 4.120 0.031 0.000 0.304 51 V C -1.472 174.685 176.094 0.105 0.000 1.171 51 V CA -0.778 61.571 62.300 0.082 0.000 0.943 51 V CB 2.046 33.921 31.823 0.088 0.000 1.037 51 V HN 0.822 nan 8.190 nan 0.000 0.427 52 E N 3.865 124.119 120.200 0.090 0.000 2.376 52 E HA 0.373 4.741 4.350 0.031 0.000 0.266 52 E C -0.768 175.860 176.600 0.047 0.000 1.009 52 E CA 0.139 56.591 56.400 0.087 0.000 0.902 52 E CB 1.600 31.340 29.700 0.066 0.000 0.972 52 E HN 0.501 nan 8.360 nan 0.000 0.439 53 V N 2.981 122.933 119.914 0.064 0.000 2.447 53 V HA 0.453 4.591 4.120 0.031 0.000 0.292 53 V C 0.849 176.968 176.094 0.042 0.000 1.021 53 V CA 0.103 62.385 62.300 -0.030 0.000 0.850 53 V CB 1.076 32.734 31.823 -0.274 0.000 1.005 53 V HN 0.948 nan 8.190 nan 0.000 0.426 54 G N 4.950 113.762 108.800 0.020 0.000 2.611 54 G HA2 -0.285 3.693 3.960 0.031 0.000 0.301 54 G HA3 -0.285 3.693 3.960 0.031 0.000 0.301 54 G C 0.455 175.385 174.900 0.050 0.000 1.233 54 G CA 0.725 45.846 45.100 0.035 0.000 0.993 54 G HN 0.623 nan 8.290 nan 0.000 0.553 55 D N 1.275 121.708 120.400 0.054 0.000 2.340 55 D HA 0.273 4.931 4.640 0.031 0.000 0.220 55 D C 1.521 177.858 176.300 0.063 0.000 1.039 55 D CA 1.202 55.231 54.000 0.048 0.000 0.866 55 D CB 0.113 40.934 40.800 0.034 0.000 0.913 55 D HN 0.678 nan 8.370 nan 0.000 0.523 56 S N -1.285 114.476 115.700 0.102 0.000 2.726 56 S HA 0.645 5.134 4.470 0.031 0.000 0.308 56 S C -0.082 174.627 174.600 0.181 0.000 1.115 56 S CA -0.655 57.620 58.200 0.124 0.000 0.965 56 S CB 2.304 65.585 63.200 0.134 0.000 1.145 56 S HN -0.146 nan 8.310 nan 0.000 0.532 57 T N 1.456 116.114 114.554 0.172 0.000 2.797 57 T HA 0.523 4.891 4.350 0.031 0.000 0.279 57 T C -1.212 173.666 174.700 0.297 0.000 0.991 57 T CA -0.225 62.000 62.100 0.209 0.000 0.979 57 T CB 0.269 69.207 68.868 0.117 0.000 0.943 57 T HN 0.492 nan 8.240 nan 0.000 0.444 58 F N 1.997 122.001 119.950 0.090 0.000 2.385 58 F HA 0.343 4.888 4.527 0.030 0.000 0.360 58 F C 0.857 176.661 175.800 0.006 0.000 1.122 58 F CA -0.757 57.336 58.000 0.154 0.000 1.090 58 F CB 1.340 40.412 39.000 0.120 0.000 1.150 58 F HN 0.396 nan 8.300 nan 0.000 0.472 59 T N 4.676 119.284 114.554 0.090 0.000 2.801 59 T HA 0.507 4.876 4.350 0.031 0.000 0.306 59 T C -0.420 174.185 174.700 -0.158 0.000 1.020 59 T CA -0.549 61.526 62.100 -0.042 0.000 0.948 59 T CB 0.638 69.500 68.868 -0.009 0.000 0.962 59 T HN 0.420 nan 8.240 nan 0.000 0.465 60 V N 1.877 121.775 119.914 -0.026 0.000 3.040 60 V HA 0.686 4.824 4.120 0.031 0.000 0.312 60 V C -0.230 175.908 176.094 0.074 0.000 1.115 60 V CA -1.597 60.774 62.300 0.119 0.000 0.998 60 V CB 1.285 33.210 31.823 0.171 0.000 1.042 60 V HN 0.729 nan 8.190 nan 0.000 0.433 61 L N 2.199 123.210 121.223 -0.353 0.000 2.529 61 L HA 0.150 4.508 4.340 0.031 0.000 0.287 61 L C 1.791 178.565 176.870 -0.161 0.000 1.241 61 L CA 0.197 54.679 54.840 -0.597 0.000 0.857 61 L CB 0.117 41.699 42.059 -0.795 0.000 1.113 61 L HN 0.803 nan 8.230 nan 0.000 0.504 62 K N 2.315 122.624 120.400 -0.152 0.000 2.360 62 K HA -0.160 4.178 4.320 0.031 0.000 0.201 62 K C 1.876 178.396 176.600 -0.134 0.000 1.046 62 K CA 1.142 57.421 56.287 -0.014 0.000 0.945 62 K CB -0.141 32.293 32.500 -0.110 0.000 0.750 62 K HN 0.587 nan 8.250 nan 0.000 0.464 63 R N 0.289 120.584 120.500 -0.341 0.000 2.152 63 R HA -0.114 4.245 4.340 0.031 0.000 0.232 63 R C 0.022 176.084 176.300 -0.397 0.000 1.117 63 R CA 0.933 56.762 56.100 -0.451 0.000 0.981 63 R CB -0.471 29.415 30.300 -0.690 0.000 0.870 63 R HN 0.050 nan 8.270 nan 0.000 0.451 64 Y N 2.304 122.605 120.300 0.002 0.000 2.425 64 Y HA 0.326 4.895 4.550 0.031 0.000 0.347 64 Y C 0.064 176.086 175.900 0.202 0.000 0.976 64 Y CA -0.615 57.529 58.100 0.074 0.000 1.190 64 Y CB 1.021 39.542 38.460 0.101 0.000 1.136 64 Y HN 0.067 nan 8.280 nan 0.000 0.517 65 Q N 0.935 120.920 119.800 0.310 0.000 2.433 65 Q HA 0.337 4.696 4.340 0.031 0.000 0.279 65 Q C -0.333 175.825 176.000 0.263 0.000 1.105 65 Q CA -1.347 54.624 55.803 0.280 0.000 0.815 65 Q CB 1.708 30.563 28.738 0.196 0.000 1.403 65 Q HN 0.617 nan 8.270 nan 0.000 0.435 66 N N 0.760 119.586 118.700 0.209 0.000 2.714 66 N HA -0.174 4.584 4.740 0.031 0.000 0.253 66 N C -1.696 173.886 175.510 0.120 0.000 1.024 66 N CA 0.183 53.319 53.050 0.143 0.000 0.726 66 N CB -0.752 37.802 38.487 0.112 0.000 0.908 66 N HN 0.445 nan 8.380 nan 0.000 0.542 67 L N 0.617 121.909 121.223 0.115 0.000 2.534 67 L HA 0.148 4.506 4.340 0.031 0.000 0.271 67 L C 0.948 177.801 176.870 -0.028 0.000 1.178 67 L CA 1.142 55.995 54.840 0.021 0.000 0.907 67 L CB 0.381 42.411 42.059 -0.049 0.000 1.164 67 L HN 0.140 nan 8.230 nan 0.000 0.482 68 K N 5.629 126.003 120.400 -0.043 0.000 2.378 68 K HA 0.516 4.854 4.320 0.031 0.000 0.252 68 K C -2.492 174.061 176.600 -0.078 0.000 0.931 68 K CA -1.740 54.520 56.287 -0.046 0.000 0.794 68 K CB 2.129 34.623 32.500 -0.010 0.000 1.181 68 K HN 0.278 nan 8.250 nan 0.000 0.425 69 P HA 0.159 nan 4.420 nan 0.000 0.275 69 P C -0.502 176.776 177.300 -0.037 0.000 1.227 69 P CA -0.067 62.985 63.100 -0.080 0.000 0.781 69 P CB 0.840 32.503 31.700 -0.061 0.000 0.906 77 I N 3.031 123.630 120.570 0.048 0.000 2.337 77 I HA 0.583 4.771 4.170 0.031 0.000 0.285 77 I C -0.524 175.749 176.117 0.261 0.000 1.041 77 I CA -0.611 60.779 61.300 0.150 0.000 1.199 77 I CB 0.541 38.636 38.000 0.158 0.000 1.370 77 I HN -0.059 nan 8.210 nan 0.000 0.470 78 V N 5.800 125.829 119.914 0.192 0.000 2.709 78 V HA 0.550 4.688 4.120 0.031 0.000 0.308 78 V C 0.044 176.162 176.094 0.040 0.000 1.062 78 V CA -0.619 61.775 62.300 0.156 0.000 0.901 78 V CB 2.297 34.165 31.823 0.075 0.000 1.003 78 V HN 0.892 nan 8.190 nan 0.000 0.425 79 C N 1.917 121.212 119.300 -0.009 0.000 2.848 79 C HA 1.004 5.483 4.460 0.031 0.000 0.317 79 C C 0.306 175.278 174.990 -0.030 0.000 1.260 79 C CA -0.900 58.047 59.018 -0.117 0.000 1.656 79 C CB 1.123 28.644 27.740 -0.366 0.000 2.174 79 C HN 1.187 nan 8.230 nan 0.000 0.479 80 A N 0.994 123.801 122.820 -0.022 0.000 2.310 80 A HA 0.899 5.238 4.320 0.031 0.000 0.299 80 A C 0.090 177.701 177.584 0.044 0.000 1.147 80 A CA 0.285 52.335 52.037 0.022 0.000 0.818 80 A CB 0.399 19.416 19.000 0.028 0.000 1.096 80 A HN 2.332 nan 8.150 nan 0.000 0.495 81 A N 0.945 123.819 122.820 0.090 0.000 2.566 81 A HA 0.661 4.999 4.320 0.031 0.000 0.292 81 A C -1.357 176.368 177.584 0.235 0.000 1.112 81 A CA -0.478 51.654 52.037 0.157 0.000 0.707 81 A CB 0.783 19.884 19.000 0.168 0.000 1.302 81 A HN 1.332 nan 8.150 nan 0.000 0.409 82 Y N 1.188 121.571 120.300 0.138 0.000 2.328 82 Y HA 0.461 5.030 4.550 0.031 0.000 0.337 82 Y C -0.354 175.652 175.900 0.176 0.000 1.008 82 Y CA -0.492 57.683 58.100 0.125 0.000 1.129 82 Y CB 1.045 39.550 38.460 0.076 0.000 1.185 82 Y HN 0.664 nan 8.280 nan 0.000 0.476 83 D N 5.302 125.488 120.400 -0.356 0.000 2.365 83 D HA 0.202 4.860 4.640 0.031 0.000 0.237 83 D C 0.578 176.322 176.300 -0.928 0.000 1.190 83 D CA 0.307 54.077 54.000 -0.384 0.000 0.867 83 D CB 1.574 42.335 40.800 -0.065 0.000 1.050 83 D HN 0.835 nan 8.370 nan 0.000 0.491 84 A N 3.544 125.901 122.820 -0.772 0.000 1.969 84 A HA -0.081 4.257 4.320 0.031 0.000 0.218 84 A C 2.158 179.565 177.584 -0.295 0.000 1.169 84 A CA 0.896 52.606 52.037 -0.545 0.000 0.635 84 A CB -0.160 18.731 19.000 -0.182 0.000 0.810 84 A HN 0.506 nan 8.150 nan 0.000 0.445 85 V N -0.637 119.105 119.914 -0.287 0.000 2.323 85 V HA -0.162 3.977 4.120 0.031 0.000 0.244 85 V C 2.296 178.307 176.094 -0.138 0.000 1.041 85 V CA 1.597 63.785 62.300 -0.187 0.000 1.025 85 V CB -0.564 31.140 31.823 -0.199 0.000 0.656 85 V HN 0.461 nan 8.190 nan 0.000 0.451 86 L N -0.360 120.769 121.223 -0.156 0.000 2.418 86 L HA 0.159 4.518 4.340 0.031 0.000 0.218 86 L C 0.909 177.747 176.870 -0.054 0.000 1.125 86 L CA 1.140 55.931 54.840 -0.083 0.000 0.835 86 L CB -1.053 40.976 42.059 -0.051 0.000 0.953 86 L HN 0.544 nan 8.230 nan 0.000 0.454 87 D N 0.193 120.523 120.400 -0.117 0.000 2.718 87 D HA -0.216 4.442 4.640 0.031 0.000 0.242 87 D C 0.128 176.537 176.300 0.182 0.000 1.123 87 D CA 0.543 54.598 54.000 0.092 0.000 0.690 87 D CB -0.322 40.554 40.800 0.126 0.000 1.059 87 D HN 0.296 nan 8.370 nan 0.000 0.429 88 R N -0.062 120.493 120.500 0.092 0.000 2.680 88 R HA 0.412 4.770 4.340 0.031 0.000 0.269 88 R C -0.668 175.753 176.300 0.201 0.000 1.026 88 R CA -1.014 55.179 56.100 0.155 0.000 0.889 88 R CB 1.044 31.390 30.300 0.077 0.000 1.241 88 R HN 0.008 nan 8.270 nan 0.000 0.463 89 N N 1.070 119.899 118.700 0.215 0.000 2.529 89 N HA 0.316 5.074 4.740 0.031 0.000 0.278 89 N C -0.383 175.205 175.510 0.128 0.000 1.146 89 N CA -0.163 53.005 53.050 0.196 0.000 0.980 89 N CB 1.645 40.224 38.487 0.153 0.000 1.124 89 N HN 0.357 nan 8.380 nan 0.000 0.458 90 V N -2.077 117.910 119.914 0.121 0.000 3.141 90 V HA 0.953 5.091 4.120 0.031 0.000 0.312 90 V C -0.547 175.580 176.094 0.056 0.000 1.157 90 V CA -1.244 61.106 62.300 0.083 0.000 1.041 90 V CB 1.486 33.360 31.823 0.085 0.000 1.071 90 V HN 0.652 nan 8.190 nan 0.000 0.441 91 A N 2.320 125.163 122.820 0.037 0.000 2.317 91 A HA 0.913 5.251 4.320 0.031 0.000 0.327 91 A C -0.636 176.964 177.584 0.026 0.000 1.178 91 A CA -0.706 51.350 52.037 0.032 0.000 0.817 91 A CB 0.743 19.762 19.000 0.032 0.000 1.189 91 A HN 0.900 nan 8.150 nan 0.000 0.489 92 I N 1.988 122.593 120.570 0.059 0.000 2.418 92 I HA 0.336 4.524 4.170 0.031 0.000 0.287 92 I C -0.109 176.142 176.117 0.222 0.000 1.008 92 I CA -0.415 60.953 61.300 0.112 0.000 1.104 92 I CB 1.941 40.039 38.000 0.162 0.000 1.264 92 I HN 0.686 nan 8.210 nan 0.000 0.438 93 K N 6.667 127.143 120.400 0.125 0.000 2.206 93 K HA 0.387 4.726 4.320 0.031 0.000 0.264 93 K C -0.677 175.869 176.600 -0.089 0.000 0.967 93 K CA -0.749 55.584 56.287 0.077 0.000 0.844 93 K CB 1.547 34.052 32.500 0.009 0.000 1.099 93 K HN 0.452 nan 8.250 nan 0.000 0.441 94 K N 5.255 125.516 120.400 -0.232 0.000 2.263 94 K HA 0.209 4.547 4.320 0.031 0.000 0.272 94 K C -1.053 175.271 176.600 -0.462 0.000 1.033 94 K CA -0.740 55.132 56.287 -0.691 0.000 0.884 94 K CB 0.598 32.429 32.500 -1.114 0.000 1.107 94 K HN 0.368 nan 8.250 nan 0.000 0.460 95 L N 4.123 125.073 121.223 -0.456 0.000 2.261 95 L HA 0.185 4.543 4.340 0.031 0.000 0.289 95 L C -0.134 176.515 176.870 -0.369 0.000 1.059 95 L CA 0.153 54.808 54.840 -0.307 0.000 0.816 95 L CB 0.916 42.855 42.059 -0.200 0.000 1.191 95 L HN 0.575 nan 8.230 nan 0.000 0.431 96 S N 3.369 118.882 115.700 -0.312 0.000 2.438 96 S HA 0.528 5.016 4.470 0.031 0.000 0.293 96 S C 0.332 174.731 174.600 -0.334 0.000 1.141 96 S CA -0.961 57.046 58.200 -0.322 0.000 1.080 96 S CB 0.657 63.695 63.200 -0.270 0.000 0.978 96 S HN 0.575 nan 8.310 nan 0.000 0.479 97 R N 1.254 121.483 120.500 -0.452 0.000 3.109 97 R HA -0.113 4.246 4.340 0.031 0.000 0.241 97 R C -1.875 174.050 176.300 -0.624 0.000 0.882 97 R CA 0.496 56.131 56.100 -0.773 0.000 0.604 97 R CB -1.579 28.254 30.300 -0.778 0.000 1.040 97 R HN 0.633 nan 8.270 nan 0.000 0.480 98 P HA -0.179 nan 4.420 nan 0.000 0.231 98 P C 0.534 177.809 177.300 -0.042 0.000 1.158 98 P CA 1.163 64.202 63.100 -0.101 0.000 0.763 98 P CB -0.126 31.565 31.700 -0.015 0.000 0.805 99 F N -1.612 118.294 119.950 -0.072 0.000 2.713 99 F HA 0.449 4.994 4.527 0.030 0.000 0.294 99 F C 1.917 177.669 175.800 -0.080 0.000 1.152 99 F CA -0.975 56.998 58.000 -0.045 0.000 1.385 99 F CB -1.213 37.794 39.000 0.011 0.000 0.981 99 F HN -0.229 nan 8.300 nan 0.000 0.514 100 Q N 1.772 121.356 119.800 -0.359 0.000 2.173 100 Q HA -0.204 4.155 4.340 0.031 0.000 0.208 100 Q C -0.207 175.680 176.000 -0.189 0.000 0.989 100 Q CA 2.103 57.672 55.803 -0.390 0.000 0.872 100 Q CB 0.036 28.373 28.738 -0.669 0.000 0.909 100 Q HN 0.833 nan 8.270 nan 0.000 0.420 101 N N -3.912 114.731 118.700 -0.095 0.000 3.179 101 N HA 0.056 4.814 4.740 0.031 0.000 0.250 101 N C -0.684 174.837 175.510 0.019 0.000 1.507 101 N CA -0.561 52.488 53.050 -0.003 0.000 0.883 101 N CB 0.261 38.728 38.487 -0.032 0.000 1.435 101 N HN -0.273 nan 8.380 nan 0.000 0.532 102 Q N -0.751 119.085 119.800 0.059 0.000 2.291 102 Q HA -0.057 4.301 4.340 0.031 0.000 0.206 102 Q C 1.394 177.317 176.000 -0.128 0.000 0.976 102 Q CA 2.285 58.110 55.803 0.037 0.000 0.875 102 Q CB -0.626 28.242 28.738 0.216 0.000 0.927 102 Q HN 0.891 nan 8.270 nan 0.000 0.450 103 T N -3.616 110.910 114.554 -0.047 0.000 2.901 103 T HA -0.058 4.310 4.350 0.031 0.000 0.252 103 T C 1.429 176.076 174.700 -0.088 0.000 1.035 103 T CA 0.866 62.931 62.100 -0.058 0.000 1.142 103 T CB -0.476 68.394 68.868 0.004 0.000 0.869 103 T HN 0.191 nan 8.240 nan 0.000 0.442 104 H N 1.765 120.739 119.070 -0.160 0.000 2.457 104 H HA 0.275 4.850 4.556 0.031 0.000 0.297 104 H C 2.439 177.641 175.328 -0.211 0.000 1.092 104 H CA 1.462 57.414 56.048 -0.159 0.000 1.309 104 H CB -0.443 29.232 29.762 -0.145 0.000 1.382 104 H HN 0.593 nan 8.280 nan 0.000 0.535 105 A N 0.279 122.968 122.820 -0.218 0.000 1.878 105 A HA -0.072 4.266 4.320 0.031 0.000 0.213 105 A C 2.175 179.298 177.584 -0.768 0.000 1.192 105 A CA 1.160 52.934 52.037 -0.439 0.000 0.619 105 A CB -0.295 18.334 19.000 -0.618 0.000 0.837 105 A HN 0.331 nan 8.150 nan 0.000 0.446 106 K N -0.077 119.683 120.400 -1.065 0.000 2.063 106 K HA -0.208 4.131 4.320 0.031 0.000 0.208 106 K C 2.316 178.757 176.600 -0.264 0.000 1.048 106 K CA 1.686 57.470 56.287 -0.838 0.000 0.928 106 K CB -0.206 32.038 32.500 -0.426 0.000 0.713 106 K HN 0.431 nan 8.250 nan 0.000 0.442 107 R N 0.183 120.560 120.500 -0.205 0.000 2.073 107 R HA -0.139 4.219 4.340 0.031 0.000 0.234 107 R C 2.146 178.411 176.300 -0.059 0.000 1.134 107 R CA 1.569 57.606 56.100 -0.105 0.000 0.952 107 R CB -0.417 29.806 30.300 -0.128 0.000 0.850 107 R HN 0.269 nan 8.270 nan 0.000 0.433 108 A N -0.016 122.764 122.820 -0.067 0.000 1.933 108 A HA -0.218 4.120 4.320 0.031 0.000 0.218 108 A C 2.042 179.667 177.584 0.069 0.000 1.175 108 A CA 1.401 53.440 52.037 0.003 0.000 0.628 108 A CB -0.862 18.153 19.000 0.024 0.000 0.814 108 A HN 0.651 nan 8.150 nan 0.000 0.444 109 Y N 0.076 120.357 120.300 -0.032 0.000 2.133 109 Y HA -0.140 4.429 4.550 0.030 0.000 0.287 109 Y C 2.521 178.446 175.900 0.043 0.000 1.134 109 Y CA 2.030 60.165 58.100 0.059 0.000 1.133 109 Y CB -0.460 38.105 38.460 0.175 0.000 0.987 109 Y HN 0.278 nan 8.280 nan 0.000 0.502 110 R N 0.376 120.881 120.500 0.009 0.000 2.097 110 R HA -0.208 4.151 4.340 0.031 0.000 0.236 110 R C 2.238 178.443 176.300 -0.158 0.000 1.135 110 R CA 2.152 58.196 56.100 -0.092 0.000 0.934 110 R CB -0.273 30.041 30.300 0.024 0.000 0.846 110 R HN 0.398 nan 8.270 nan 0.000 0.431 111 E N 0.445 120.618 120.200 -0.046 0.000 2.070 111 E HA -0.253 4.115 4.350 0.031 0.000 0.197 111 E C 2.034 178.624 176.600 -0.017 0.000 1.004 111 E CA 1.296 57.724 56.400 0.046 0.000 0.805 111 E CB -0.344 29.419 29.700 0.106 0.000 0.744 111 E HN 0.260 nan 8.360 nan 0.000 0.451 112 L N 0.724 121.911 121.223 -0.059 0.000 2.083 112 L HA -0.149 4.210 4.340 0.031 0.000 0.209 112 L C 2.339 179.121 176.870 -0.148 0.000 1.083 112 L CA 1.175 55.976 54.840 -0.065 0.000 0.752 112 L CB -0.229 41.806 42.059 -0.041 0.000 0.899 112 L HN -0.091 nan 8.230 nan 0.000 0.433 113 V N -0.663 119.076 119.914 -0.292 0.000 2.379 113 V HA -0.248 3.891 4.120 0.031 0.000 0.245 113 V C 2.399 178.337 176.094 -0.260 0.000 1.044 113 V CA 1.691 63.805 62.300 -0.311 0.000 1.036 113 V CB -0.467 31.081 31.823 -0.458 0.000 0.664 113 V HN 0.395 nan 8.190 nan 0.000 0.453 114 L N -1.086 119.909 121.223 -0.380 0.000 2.141 114 L HA -0.158 4.201 4.340 0.031 0.000 0.209 114 L C 2.436 179.088 176.870 -0.364 0.000 1.094 114 L CA 1.457 55.938 54.840 -0.598 0.000 0.763 114 L CB -0.527 40.696 42.059 -1.393 0.000 0.908 114 L HN 0.306 nan 8.230 nan 0.000 0.437 115 M N -0.632 118.909 119.600 -0.097 0.000 2.460 115 M HA -0.089 4.409 4.480 0.031 0.000 0.263 115 M C 0.618 176.973 176.300 0.093 0.000 1.071 115 M CA 1.394 56.799 55.300 0.175 0.000 1.096 115 M CB -0.001 32.717 32.600 0.196 0.000 1.408 115 M HN 0.148 nan 8.290 nan 0.000 0.463 119 N N 3.329 122.170 118.700 0.235 0.000 2.443 119 N HA 0.672 5.431 4.740 0.031 0.000 0.269 119 N C -1.119 174.400 175.510 0.014 0.000 0.985 119 N CA -0.329 52.795 53.050 0.123 0.000 0.921 119 N CB 1.020 39.555 38.487 0.080 0.000 1.195 119 N HN 0.861 nan 8.380 nan 0.000 0.492 120 H N 2.333 121.322 119.070 -0.136 0.000 3.112 120 H HA 0.136 4.711 4.556 0.031 0.000 0.347 120 H C -0.048 175.203 175.328 -0.129 0.000 1.188 120 H CA -0.417 55.472 56.048 -0.265 0.000 1.240 120 H CB 1.529 30.981 29.762 -0.517 0.000 1.920 120 H HN 0.634 nan 8.280 nan 0.000 0.535 121 K N 3.080 123.247 120.400 -0.388 0.000 2.160 121 K HA -0.156 4.182 4.320 0.031 0.000 0.206 121 K C 0.025 176.630 176.600 0.009 0.000 1.047 121 K CA 2.111 58.297 56.287 -0.168 0.000 0.930 121 K CB 0.040 32.398 32.500 -0.236 0.000 0.720 121 K HN 0.533 nan 8.250 nan 0.000 0.450 122 N N 0.084 118.929 118.700 0.241 0.000 2.314 122 N HA 0.099 4.857 4.740 0.031 0.000 0.200 122 N C -0.832 174.701 175.510 0.040 0.000 1.135 122 N CA -0.221 52.892 53.050 0.106 0.000 0.835 122 N CB 0.465 38.986 38.487 0.057 0.000 0.989 122 N HN 0.046 nan 8.380 nan 0.000 0.478 123 I N 0.889 121.507 120.570 0.080 0.000 2.569 123 I HA 0.285 4.473 4.170 0.031 0.000 0.296 123 I C 0.307 176.442 176.117 0.029 0.000 1.028 123 I CA -1.684 59.633 61.300 0.028 0.000 1.082 123 I CB 1.541 39.608 38.000 0.112 0.000 1.264 123 I HN 0.003 nan 8.210 nan 0.000 0.429 124 I N 3.533 124.093 120.570 -0.017 0.000 2.845 124 I HA -0.040 4.149 4.170 0.031 0.000 0.296 124 I C 0.203 176.370 176.117 0.083 0.000 1.216 124 I CA 1.062 62.371 61.300 0.015 0.000 1.438 124 I CB 0.512 38.503 38.000 -0.015 0.000 1.342 124 I HN 0.597 nan 8.210 nan 0.000 0.577 125 S N 7.069 122.809 115.700 0.066 0.000 2.526 125 S HA 0.599 5.087 4.470 0.031 0.000 0.293 125 S C -0.625 174.016 174.600 0.068 0.000 1.092 125 S CA -0.854 57.392 58.200 0.077 0.000 0.980 125 S CB 1.250 64.486 63.200 0.059 0.000 1.048 125 S HN 0.543 nan 8.310 nan 0.000 0.483 126 L N 5.113 126.381 121.223 0.074 0.000 2.325 126 L HA 0.437 4.796 4.340 0.031 0.000 0.279 126 L C 0.758 177.673 176.870 0.075 0.000 1.054 126 L CA -0.510 54.374 54.840 0.073 0.000 0.804 126 L CB 1.093 43.197 42.059 0.075 0.000 1.200 126 L HN 0.705 nan 8.230 nan 0.000 0.436 127 L N 1.554 122.828 121.223 0.085 0.000 2.354 127 L HA 0.169 4.528 4.340 0.031 0.000 0.212 127 L C 0.301 177.248 176.870 0.128 0.000 1.091 127 L CA 0.533 55.432 54.840 0.098 0.000 0.828 127 L CB -0.066 42.059 42.059 0.108 0.000 0.973 127 L HN 0.661 nan 8.230 nan 0.000 0.461 128 N N -1.385 117.404 118.700 0.149 0.000 3.043 128 N HA 0.433 5.191 4.740 0.031 0.000 0.243 128 N C -1.748 173.886 175.510 0.206 0.000 1.347 128 N CA -0.251 52.924 53.050 0.209 0.000 0.896 128 N CB 2.274 40.957 38.487 0.327 0.000 1.501 128 N HN -0.284 nan 8.380 nan 0.000 0.504 129 V N 2.087 122.143 119.914 0.237 0.000 2.777 129 V HA 0.775 4.914 4.120 0.031 0.000 0.306 129 V C -1.192 175.083 176.094 0.302 0.000 1.112 129 V CA -0.733 61.668 62.300 0.169 0.000 0.917 129 V CB 1.266 33.145 31.823 0.094 0.000 1.018 129 V HN 0.647 nan 8.190 nan 0.000 0.426 130 F N 0.857 120.931 119.950 0.207 0.000 2.693 130 F HA 0.880 5.426 4.527 0.031 0.000 0.309 130 F C -0.821 175.180 175.800 0.335 0.000 1.129 130 F CA -0.728 57.418 58.000 0.244 0.000 0.948 130 F CB 1.962 41.130 39.000 0.281 0.000 1.315 130 F HN 0.470 nan 8.300 nan 0.000 0.447 131 T N 1.147 116.030 114.554 0.549 0.000 2.893 131 T HA 0.577 4.945 4.350 0.031 0.000 0.293 131 T C -2.536 172.390 174.700 0.377 0.000 1.027 131 T CA -1.930 60.469 62.100 0.498 0.000 0.988 131 T CB 2.005 71.187 68.868 0.522 0.000 1.043 131 T HN 0.510 nan 8.240 nan 0.000 0.461 132 P HA 0.151 nan 4.420 nan 0.000 0.236 132 P C -0.128 176.984 177.300 -0.315 0.000 1.177 132 P CA 0.306 62.974 63.100 -0.720 0.000 0.773 132 P CB 0.203 31.502 31.700 -0.669 0.000 0.878 133 Q N 0.029 119.863 119.800 0.056 0.000 2.299 133 Q HA 0.170 4.528 4.340 0.031 0.000 0.246 133 Q C 1.220 177.334 176.000 0.190 0.000 0.935 133 Q CA 0.168 56.054 55.803 0.137 0.000 0.887 133 Q CB 0.674 29.569 28.738 0.261 0.000 1.223 133 Q HN -0.157 nan 8.270 nan 0.000 0.439 134 K N 0.159 120.643 120.400 0.141 0.000 2.356 134 K HA 0.110 4.449 4.320 0.031 0.000 0.195 134 K C 0.240 176.939 176.600 0.166 0.000 1.037 134 K CA 0.457 56.834 56.287 0.150 0.000 1.014 134 K CB 0.363 32.925 32.500 0.103 0.000 0.815 134 K HN 0.845 nan 8.250 nan 0.000 0.507 135 T N -2.618 112.002 114.554 0.110 0.000 2.883 135 T HA 0.287 4.656 4.350 0.031 0.000 0.301 135 T C 0.736 175.234 174.700 -0.338 0.000 1.158 135 T CA -0.885 61.202 62.100 -0.021 0.000 1.007 135 T CB 1.398 70.251 68.868 -0.024 0.000 1.186 135 T HN -0.123 nan 8.240 nan 0.000 0.499 136 L N 0.910 121.745 121.223 -0.646 0.000 2.079 136 L HA 0.026 4.385 4.340 0.031 0.000 0.210 136 L C 2.203 178.870 176.870 -0.338 0.000 1.081 136 L CA 2.069 56.386 54.840 -0.871 0.000 0.752 136 L CB -1.088 40.622 42.059 -0.583 0.000 0.896 136 L HN 0.817 nan 8.230 nan 0.000 0.433 137 E N -0.117 119.966 120.200 -0.195 0.000 2.072 137 E HA -0.227 4.142 4.350 0.031 0.000 0.191 137 E C 2.133 178.707 176.600 -0.045 0.000 0.985 137 E CA 1.528 57.869 56.400 -0.099 0.000 0.801 137 E CB -0.272 29.389 29.700 -0.065 0.000 0.750 137 E HN 0.730 nan 8.360 nan 0.000 0.452 138 E N -0.103 120.087 120.200 -0.016 0.000 2.371 138 E HA -0.086 4.282 4.350 0.031 0.000 0.194 138 E C -0.067 176.599 176.600 0.110 0.000 1.012 138 E CA -0.305 56.118 56.400 0.038 0.000 0.860 138 E CB -0.024 29.701 29.700 0.041 0.000 0.811 138 E HN 0.123 nan 8.360 nan 0.000 0.502 139 F N 2.247 122.149 119.950 -0.079 0.000 2.580 139 F HA -0.094 4.451 4.527 0.030 0.000 0.398 139 F C 0.756 176.648 175.800 0.153 0.000 1.023 139 F CA 0.979 58.986 58.000 0.013 0.000 1.188 139 F CB 0.662 39.582 39.000 -0.133 0.000 1.005 139 F HN 0.032 nan 8.300 nan 0.000 0.546 140 Q N 2.022 121.692 119.800 -0.216 0.000 2.546 140 Q HA 0.154 4.512 4.340 0.031 0.000 0.226 140 Q C -0.754 175.013 176.000 -0.388 0.000 0.769 140 Q CA -0.138 55.524 55.803 -0.236 0.000 0.954 140 Q CB 0.746 29.432 28.738 -0.088 0.000 1.319 140 Q HN 0.537 nan 8.270 nan 0.000 0.534 141 D N 0.733 121.002 120.400 -0.218 0.000 2.342 141 D HA 0.422 5.080 4.640 0.031 0.000 0.243 141 D C -0.910 175.360 176.300 -0.049 0.000 1.019 141 D CA -0.338 53.535 54.000 -0.212 0.000 0.864 141 D CB 2.964 43.650 40.800 -0.190 0.000 1.315 141 D HN -0.154 nan 8.370 nan 0.000 0.468 142 V N 1.989 121.773 119.914 -0.217 0.000 2.495 142 V HA 0.321 4.460 4.120 0.031 0.000 0.298 142 V C -1.117 174.696 176.094 -0.467 0.000 1.031 142 V CA -0.741 61.494 62.300 -0.108 0.000 0.871 142 V CB 1.135 32.976 31.823 0.031 0.000 0.988 142 V HN 0.404 nan 8.190 nan 0.000 0.432 143 Y N 4.609 124.655 120.300 -0.423 0.000 2.341 143 Y HA 0.680 5.248 4.550 0.031 0.000 0.338 143 Y C -0.078 175.526 175.900 -0.492 0.000 0.965 143 Y CA -0.695 57.032 58.100 -0.622 0.000 1.108 143 Y CB 1.657 39.374 38.460 -1.238 0.000 1.180 143 Y HN 0.420 nan 8.280 nan 0.000 0.458 144 L N 4.326 125.463 121.223 -0.142 0.000 2.329 144 L HA 0.766 5.125 4.340 0.031 0.000 0.279 144 L C -0.905 175.961 176.870 -0.007 0.000 1.014 144 L CA -1.112 53.697 54.840 -0.051 0.000 0.814 144 L CB 1.589 43.632 42.059 -0.026 0.000 1.257 144 L HN 0.301 nan 8.230 nan 0.000 0.424 145 V N 4.315 124.249 119.914 0.033 0.000 2.531 145 V HA 0.591 4.729 4.120 0.031 0.000 0.301 145 V C -0.030 176.096 176.094 0.052 0.000 1.034 145 V CA -0.451 61.866 62.300 0.028 0.000 0.865 145 V CB 1.713 33.559 31.823 0.038 0.000 0.995 145 V HN 0.885 nan 8.190 nan 0.000 0.424 146 M N 1.470 121.095 119.600 0.041 0.000 2.779 146 M HA 0.710 5.208 4.480 0.031 0.000 0.277 146 M C -0.433 175.895 176.300 0.047 0.000 1.284 146 M CA -0.809 54.520 55.300 0.048 0.000 0.801 146 M CB 1.965 34.589 32.600 0.039 0.000 1.712 146 M HN 0.489 nan 8.290 nan 0.000 0.453 147 E N 1.070 121.297 120.200 0.045 0.000 2.442 147 E HA 0.161 4.529 4.350 0.031 0.000 0.262 147 E C -1.431 175.192 176.600 0.039 0.000 1.004 147 E CA -0.414 56.013 56.400 0.044 0.000 0.928 147 E CB 0.832 30.554 29.700 0.036 0.000 0.937 147 E HN 0.574 nan 8.360 nan 0.000 0.446 148 L N 5.533 126.784 121.223 0.046 0.000 2.319 148 L HA 0.181 4.539 4.340 0.031 0.000 0.280 148 L C -0.365 176.523 176.870 0.031 0.000 1.099 148 L CA 0.231 55.095 54.840 0.041 0.000 0.828 148 L CB 0.761 42.852 42.059 0.053 0.000 1.150 148 L HN 0.615 nan 8.230 nan 0.000 0.442 149 M N 2.750 122.362 119.600 0.021 0.000 2.686 149 M HA 0.332 4.830 4.480 0.031 0.000 0.262 149 M C 0.316 176.624 176.300 0.014 0.000 1.139 149 M CA -0.471 54.837 55.300 0.014 0.000 0.928 149 M CB 0.613 33.214 32.600 0.003 0.000 1.482 149 M HN 0.468 nan 8.290 nan 0.000 0.545 150 D N -0.329 120.077 120.400 0.010 0.000 2.379 150 D HA 0.440 5.099 4.640 0.031 0.000 0.218 150 D C -0.012 176.292 176.300 0.007 0.000 1.006 150 D CA 0.576 54.582 54.000 0.011 0.000 0.893 150 D CB 0.884 41.692 40.800 0.013 0.000 1.019 150 D HN 0.559 nan 8.370 nan 0.000 0.503 151 A N 0.401 123.222 122.820 0.001 0.000 2.566 151 A HA 0.503 4.841 4.320 0.031 0.000 0.290 151 A C -1.345 176.232 177.584 -0.011 0.000 1.071 151 A CA -0.858 51.178 52.037 -0.002 0.000 0.658 151 A CB 0.988 19.988 19.000 0.001 0.000 1.285 151 A HN 0.104 nan 8.150 nan 0.000 0.427 152 N N 0.074 118.766 118.700 -0.014 0.000 2.502 152 N HA 0.659 5.417 4.740 0.031 0.000 0.280 152 N C -0.042 175.450 175.510 -0.029 0.000 1.223 152 N CA -0.731 52.302 53.050 -0.028 0.000 0.966 152 N CB 0.286 38.755 38.487 -0.030 0.000 1.203 152 N HN 0.645 nan 8.380 nan 0.000 0.565 156 V N 2.085 122.007 119.914 0.013 0.000 2.324 156 V HA -0.264 3.875 4.120 0.031 0.000 0.250 156 V C 2.135 178.254 176.094 0.041 0.000 1.060 156 V CA 2.296 64.609 62.300 0.021 0.000 1.042 156 V CB -0.535 31.294 31.823 0.009 0.000 0.650 156 V HN 0.315 nan 8.190 nan 0.000 0.450 157 I N -0.274 120.319 120.570 0.039 0.000 2.423 157 I HA -0.245 3.943 4.170 0.031 0.000 0.254 157 I C 2.461 178.681 176.117 0.171 0.000 1.151 157 I CA 1.158 62.496 61.300 0.063 0.000 1.421 157 I CB -0.285 37.738 38.000 0.038 0.000 1.079 157 I HN 0.349 nan 8.210 nan 0.000 0.431 158 Q N -0.087 119.780 119.800 0.112 0.000 2.432 158 Q HA 0.125 4.483 4.340 0.031 0.000 0.205 158 Q C 0.758 176.766 176.000 0.012 0.000 0.945 158 Q CA 0.520 56.369 55.803 0.077 0.000 0.924 158 Q CB 0.022 28.769 28.738 0.015 0.000 1.016 158 Q HN 0.509 nan 8.270 nan 0.000 0.503 159 M N 0.950 120.587 119.600 0.061 0.000 2.240 159 M HA 0.057 4.556 4.480 0.031 0.000 0.333 159 M C 0.631 176.977 176.300 0.078 0.000 1.110 159 M CA -0.091 55.230 55.300 0.034 0.000 1.173 159 M CB 0.489 33.115 32.600 0.043 0.000 1.458 159 M HN -0.191 nan 8.290 nan 0.000 0.458 160 E N 1.672 121.880 120.200 0.013 0.000 2.418 160 E HA 0.076 4.444 4.350 0.031 0.000 0.261 160 E C -0.738 175.923 176.600 0.102 0.000 1.070 160 E CA -0.083 56.341 56.400 0.040 0.000 0.931 160 E CB 0.488 30.187 29.700 -0.002 0.000 0.954 160 E HN 0.555 nan 8.360 nan 0.000 0.439 161 L N 2.072 123.358 121.223 0.104 0.000 2.462 161 L HA 0.042 4.401 4.340 0.031 0.000 0.272 161 L C -0.239 176.613 176.870 -0.029 0.000 1.166 161 L CA 0.355 55.197 54.840 0.003 0.000 0.880 161 L CB 0.382 42.380 42.059 -0.101 0.000 1.142 161 L HN 0.402 nan 8.230 nan 0.000 0.473 162 D N 2.017 122.407 120.400 -0.018 0.000 2.686 162 D HA 0.225 4.883 4.640 0.031 0.000 0.249 162 D C 0.681 177.024 176.300 0.072 0.000 1.260 162 D CA -0.449 53.563 54.000 0.020 0.000 0.910 162 D CB 0.921 41.764 40.800 0.071 0.000 1.323 162 D HN 0.519 nan 8.370 nan 0.000 0.561 163 H N 2.283 121.481 119.070 0.213 0.000 2.353 163 H HA -0.096 4.478 4.556 0.030 0.000 0.300 163 H C 1.337 176.766 175.328 0.167 0.000 1.090 163 H CA 1.232 57.425 56.048 0.242 0.000 1.327 163 H CB 0.328 30.227 29.762 0.229 0.000 1.383 163 H HN 0.612 nan 8.280 nan 0.000 0.508 164 E N 0.835 121.210 120.200 0.292 0.000 2.051 164 E HA -0.156 4.212 4.350 0.031 0.000 0.192 164 E C 2.521 179.334 176.600 0.354 0.000 0.991 164 E CA 0.859 57.442 56.400 0.304 0.000 0.799 164 E CB 0.188 30.025 29.700 0.228 0.000 0.748 164 E HN 0.250 nan 8.360 nan 0.000 0.449 165 R N 0.005 120.650 120.500 0.241 0.000 2.066 165 R HA -0.118 4.241 4.340 0.031 0.000 0.232 165 R C 2.468 178.897 176.300 0.215 0.000 1.131 165 R CA 1.585 57.811 56.100 0.209 0.000 0.955 165 R CB -0.245 30.138 30.300 0.139 0.000 0.851 165 R HN 0.271 nan 8.270 nan 0.000 0.432 166 M N 0.510 120.236 119.600 0.209 0.000 2.086 166 M HA -0.184 4.315 4.480 0.031 0.000 0.261 166 M C 2.226 178.687 176.300 0.268 0.000 1.067 166 M CA 2.397 57.826 55.300 0.214 0.000 1.116 166 M CB -0.097 32.654 32.600 0.252 0.000 1.348 166 M HN 0.301 nan 8.290 nan 0.000 0.407 167 S N -0.699 115.183 115.700 0.304 0.000 2.402 167 S HA -0.207 4.281 4.470 0.031 0.000 0.229 167 S C 1.902 176.704 174.600 0.336 0.000 1.021 167 S CA 0.980 59.346 58.200 0.277 0.000 0.974 167 S CB -0.976 62.175 63.200 -0.081 0.000 0.800 167 S HN 0.691 nan 8.310 nan 0.000 0.484 168 Y N 2.356 122.683 120.300 0.045 0.000 2.163 168 Y HA 0.097 4.666 4.550 0.031 0.000 0.288 168 Y C 1.985 177.745 175.900 -0.234 0.000 1.136 168 Y CA 1.221 58.992 58.100 -0.547 0.000 1.147 168 Y CB -0.616 37.458 38.460 -0.644 0.000 0.987 168 Y HN 0.245 nan 8.280 nan 0.000 0.509 169 L N -0.774 120.374 121.223 -0.125 0.000 2.046 169 L HA -0.249 4.109 4.340 0.031 0.000 0.208 169 L C 2.443 179.238 176.870 -0.126 0.000 1.077 169 L CA 1.265 55.995 54.840 -0.183 0.000 0.747 169 L CB -0.729 41.290 42.059 -0.067 0.000 0.896 169 L HN 0.232 nan 8.230 nan 0.000 0.432 170 L N -1.656 119.564 121.223 -0.004 0.000 2.046 170 L HA -0.256 4.102 4.340 0.031 0.000 0.208 170 L C 2.646 179.533 176.870 0.027 0.000 1.077 170 L CA 1.263 56.120 54.840 0.029 0.000 0.747 170 L CB -0.784 41.353 42.059 0.130 0.000 0.896 170 L HN 0.168 nan 8.230 nan 0.000 0.432 171 Y N 1.203 121.477 120.300 -0.044 0.000 2.081 171 Y HA -0.370 4.198 4.550 0.031 0.000 0.280 171 Y C 2.706 178.539 175.900 -0.111 0.000 1.163 171 Y CA 1.987 60.068 58.100 -0.032 0.000 1.135 171 Y CB -0.361 38.089 38.460 -0.018 0.000 0.970 171 Y HN 0.185 nan 8.280 nan 0.000 0.498 172 Q N -0.651 118.978 119.800 -0.284 0.000 2.119 172 Q HA -0.194 4.164 4.340 0.031 0.000 0.201 172 Q C 2.348 178.179 176.000 -0.282 0.000 0.972 172 Q CA 1.864 57.460 55.803 -0.346 0.000 0.847 172 Q CB -0.182 28.341 28.738 -0.358 0.000 0.903 172 Q HN 0.583 nan 8.270 nan 0.000 0.433 173 M N 0.279 119.742 119.600 -0.229 0.000 2.099 173 M HA -0.095 4.404 4.480 0.031 0.000 0.262 173 M C 0.984 177.159 176.300 -0.209 0.000 1.067 173 M CA 0.977 56.159 55.300 -0.196 0.000 1.124 173 M CB -0.206 32.302 32.600 -0.152 0.000 1.353 173 M HN 0.130 nan 8.290 nan 0.000 0.410 177 I N 1.632 122.031 120.570 -0.284 0.000 2.163 177 I HA -0.132 4.056 4.170 0.031 0.000 0.243 177 I C 2.621 178.435 176.117 -0.505 0.000 1.085 177 I CA 2.040 63.123 61.300 -0.362 0.000 1.347 177 I CB -0.081 37.703 38.000 -0.360 0.000 1.044 177 I HN 0.260 nan 8.210 nan 0.000 0.408 178 K N 0.277 120.456 120.400 -0.367 0.000 2.044 178 K HA -0.304 4.034 4.320 0.031 0.000 0.210 178 K C 2.391 178.913 176.600 -0.131 0.000 1.049 178 K CA 1.791 57.936 56.287 -0.236 0.000 0.927 178 K CB -0.395 32.029 32.500 -0.127 0.000 0.713 178 K HN 0.395 nan 8.250 nan 0.000 0.443 179 H N 0.346 119.270 119.070 -0.244 0.000 2.357 179 H HA -0.071 4.504 4.556 0.031 0.000 0.301 179 H C 2.027 177.317 175.328 -0.064 0.000 1.082 179 H CA 1.806 57.753 56.048 -0.168 0.000 1.342 179 H CB 0.032 29.579 29.762 -0.359 0.000 1.389 179 H HN 0.216 nan 8.280 nan 0.000 0.511 180 L N -0.105 121.093 121.223 -0.041 0.000 1.989 180 L HA -0.255 4.104 4.340 0.031 0.000 0.211 180 L C 2.654 179.570 176.870 0.076 0.000 1.071 180 L CA 1.665 56.534 54.840 0.050 0.000 0.749 180 L CB -0.720 41.410 42.059 0.119 0.000 0.890 180 L HN 0.456 nan 8.230 nan 0.000 0.431 181 H N -1.905 117.133 119.070 -0.053 0.000 2.387 181 H HA -0.187 4.388 4.556 0.031 0.000 0.299 181 H C 2.592 177.861 175.328 -0.097 0.000 1.099 181 H CA 1.147 57.161 56.048 -0.056 0.000 1.315 181 H CB 0.093 29.842 29.762 -0.023 0.000 1.380 181 H HN 0.260 nan 8.280 nan 0.000 0.513 182 S N 0.219 115.916 115.700 -0.005 0.000 2.399 182 S HA -0.080 4.409 4.470 0.031 0.000 0.231 182 S C 2.075 176.594 174.600 -0.135 0.000 1.022 182 S CA 0.760 58.909 58.200 -0.085 0.000 0.983 182 S CB -0.129 62.985 63.200 -0.143 0.000 0.803 182 S HN 0.484 nan 8.310 nan 0.000 0.480 183 A N -0.434 122.269 122.820 -0.195 0.000 2.278 183 A HA 0.522 4.860 4.320 0.031 0.000 0.212 183 A C 1.465 178.976 177.584 -0.122 0.000 1.213 183 A CA 0.719 52.678 52.037 -0.131 0.000 0.840 183 A CB -0.907 18.019 19.000 -0.124 0.000 0.866 183 A HN 1.179 nan 8.150 nan 0.000 0.489 184 G N -1.147 107.546 108.800 -0.178 0.000 2.141 184 G HA2 -0.204 3.775 3.960 0.031 0.000 0.242 184 G HA3 -0.204 3.775 3.960 0.031 0.000 0.242 184 G C -0.111 174.468 174.900 -0.535 0.000 0.982 184 G CA 0.258 45.138 45.100 -0.367 0.000 0.662 184 G HN 0.429 nan 8.290 nan 0.000 0.527 185 I N 1.484 121.900 120.570 -0.257 0.000 2.330 185 I HA 0.481 4.669 4.170 0.031 0.000 0.289 185 I C 0.501 176.654 176.117 0.060 0.000 1.001 185 I CA -0.810 60.414 61.300 -0.126 0.000 1.193 185 I CB 1.392 39.416 38.000 0.039 0.000 1.345 185 I HN 0.054 nan 8.210 nan 0.000 0.461 186 I N 5.490 126.071 120.570 0.019 0.000 2.321 186 I HA 0.195 4.383 4.170 0.031 0.000 0.291 186 I C 1.179 177.359 176.117 0.104 0.000 0.998 186 I CA -0.475 60.868 61.300 0.072 0.000 1.227 186 I CB 1.184 39.217 38.000 0.054 0.000 1.368 186 I HN 0.685 nan 8.210 nan 0.000 0.466 187 H N 7.174 126.292 119.070 0.081 0.000 2.287 187 H HA 0.090 4.664 4.556 0.030 0.000 0.309 187 H C 1.097 176.408 175.328 -0.029 0.000 1.059 187 H CA 1.593 57.669 56.048 0.045 0.000 1.357 187 H CB 0.509 30.304 29.762 0.055 0.000 1.409 187 H HN 0.616 nan 8.280 nan 0.000 0.515 188 R N -0.920 119.697 120.500 0.195 0.000 3.862 188 R HA -0.196 4.162 4.340 0.031 0.000 0.470 188 R C -0.054 176.336 176.300 0.150 0.000 0.879 188 R CA 1.475 57.602 56.100 0.044 0.000 1.508 188 R CB -1.543 28.630 30.300 -0.211 0.000 2.170 188 R HN 0.344 nan 8.270 nan 0.000 0.496 189 D N 0.495 121.128 120.400 0.388 0.000 2.623 189 D HA 0.273 4.931 4.640 0.031 0.000 0.252 189 D C -0.288 176.163 176.300 0.252 0.000 1.294 189 D CA -0.165 54.005 54.000 0.284 0.000 0.824 189 D CB 0.399 41.291 40.800 0.154 0.000 1.070 189 D HN 0.105 nan 8.370 nan 0.000 0.487 190 L N 1.604 122.834 121.223 0.012 0.000 2.490 190 L HA 0.195 4.553 4.340 0.031 0.000 0.274 190 L C 0.520 177.296 176.870 -0.157 0.000 1.201 190 L CA 0.576 55.260 54.840 -0.261 0.000 0.869 190 L CB 0.402 42.258 42.059 -0.338 0.000 1.123 190 L HN 0.073 nan 8.230 nan 0.000 0.484 191 K N 1.999 122.248 120.400 -0.252 0.000 2.551 191 K HA 0.438 4.776 4.320 0.031 0.000 0.269 191 K C -2.723 173.635 176.600 -0.403 0.000 0.949 191 K CA -1.650 54.357 56.287 -0.467 0.000 0.849 191 K CB 1.623 33.958 32.500 -0.276 0.000 1.411 191 K HN -0.048 nan 8.250 nan 0.000 0.432 192 P HA -0.219 nan 4.420 nan 0.000 0.218 192 P C 1.129 178.336 177.300 -0.156 0.000 1.148 192 P CA 1.624 64.564 63.100 -0.268 0.000 0.822 192 P CB 0.047 31.621 31.700 -0.209 0.000 0.784 193 S N -1.492 114.134 115.700 -0.125 0.000 2.447 193 S HA -0.076 4.412 4.470 0.031 0.000 0.233 193 S C 1.265 175.829 174.600 -0.061 0.000 1.006 193 S CA 0.981 59.147 58.200 -0.058 0.000 0.957 193 S CB -0.976 62.217 63.200 -0.013 0.000 0.773 193 S HN 0.091 nan 8.310 nan 0.000 0.507 194 N N 0.865 119.513 118.700 -0.086 0.000 2.328 194 N HA 0.465 5.223 4.740 0.031 0.000 0.247 194 N C -0.999 174.448 175.510 -0.104 0.000 1.165 194 N CA -0.049 52.954 53.050 -0.078 0.000 0.873 194 N CB 0.415 38.865 38.487 -0.061 0.000 1.125 194 N HN 0.481 nan 8.380 nan 0.000 0.513 195 I N 0.566 121.070 120.570 -0.109 0.000 2.499 195 I HA 0.390 4.578 4.170 0.031 0.000 0.288 195 I C -0.388 175.677 176.117 -0.086 0.000 1.048 195 I CA -1.218 60.013 61.300 -0.116 0.000 1.062 195 I CB 1.995 39.909 38.000 -0.144 0.000 1.238 195 I HN -0.235 nan 8.210 nan 0.000 0.426 196 V N 4.580 124.449 119.914 -0.074 0.000 2.960 196 V HA 0.908 5.047 4.120 0.031 0.000 0.315 196 V C -0.474 175.590 176.094 -0.050 0.000 1.087 196 V CA -0.756 61.513 62.300 -0.051 0.000 0.982 196 V CB 1.963 33.764 31.823 -0.036 0.000 1.039 196 V HN 0.565 nan 8.190 nan 0.000 0.437 197 V N -0.633 119.261 119.914 -0.033 0.000 2.971 197 V HA 0.694 4.832 4.120 0.031 0.000 0.309 197 V C -0.549 175.541 176.094 -0.007 0.000 1.130 197 V CA -0.873 61.411 62.300 -0.026 0.000 0.964 197 V CB 1.745 33.553 31.823 -0.025 0.000 1.029 197 V HN 1.050 nan 8.190 nan 0.000 0.427 198 K N 1.422 121.823 120.400 0.002 0.000 2.148 198 K HA 0.515 4.853 4.320 0.031 0.000 0.239 198 K C 1.119 177.733 176.600 0.023 0.000 1.018 198 K CA -0.074 56.221 56.287 0.015 0.000 0.923 198 K CB 1.403 33.915 32.500 0.019 0.000 1.117 198 K HN 0.797 nan 8.250 nan 0.000 0.477 199 S N 0.727 116.441 115.700 0.025 0.000 2.447 199 S HA -0.117 4.371 4.470 0.031 0.000 0.233 199 S C 0.400 175.021 174.600 0.035 0.000 1.006 199 S CA 1.050 59.266 58.200 0.027 0.000 0.957 199 S CB -0.416 62.796 63.200 0.021 0.000 0.773 199 S HN 0.669 nan 8.310 nan 0.000 0.507 203 L N 1.095 122.244 121.223 -0.124 0.000 2.370 203 L HA 0.899 5.258 4.340 0.031 0.000 0.266 203 L C -1.381 175.432 176.870 -0.095 0.000 1.002 203 L CA -0.759 54.009 54.840 -0.120 0.000 0.818 203 L CB 1.794 43.746 42.059 -0.179 0.000 1.325 203 L HN 0.845 nan 8.230 nan 0.000 0.418 204 K N 5.334 125.683 120.400 -0.084 0.000 2.482 204 K HA 0.513 4.852 4.320 0.031 0.000 0.251 204 K C -1.339 175.198 176.600 -0.105 0.000 0.936 204 K CA -0.587 55.653 56.287 -0.078 0.000 0.791 204 K CB 2.565 35.034 32.500 -0.050 0.000 1.213 204 K HN 0.492 nan 8.250 nan 0.000 0.428 205 I N 3.937 124.429 120.570 -0.130 0.000 2.441 205 I HA 0.043 4.231 4.170 0.031 0.000 0.287 205 I C 1.173 177.175 176.117 -0.192 0.000 1.049 205 I CA -0.192 61.005 61.300 -0.172 0.000 1.381 205 I CB 0.647 38.522 38.000 -0.208 0.000 1.409 205 I HN 0.534 nan 8.210 nan 0.000 0.523 206 L N 3.966 125.082 121.223 -0.178 0.000 2.463 206 L HA 0.106 4.465 4.340 0.031 0.000 0.219 206 L C 0.208 176.934 176.870 -0.239 0.000 1.088 206 L CA 0.376 55.119 54.840 -0.162 0.000 0.849 206 L CB -0.276 41.729 42.059 -0.091 0.000 1.012 206 L HN 0.744 nan 8.230 nan 0.000 0.468 207 D N -2.328 117.904 120.400 -0.279 0.000 2.636 207 D HA 0.194 4.852 4.640 0.031 0.000 0.275 207 D C -0.330 175.703 176.300 -0.445 0.000 1.130 207 D CA -0.625 53.199 54.000 -0.294 0.000 1.031 207 D CB 0.848 41.615 40.800 -0.055 0.000 1.451 207 D HN -0.161 nan 8.370 nan 0.000 0.505 208 F N -0.369 119.555 119.950 -0.042 0.000 2.683 208 F HA 0.552 5.097 4.527 0.030 0.000 0.306 208 F C 1.464 176.929 175.800 -0.558 0.000 1.102 208 F CA 0.427 58.331 58.000 -0.159 0.000 1.244 208 F CB 0.821 39.794 39.000 -0.045 0.000 1.029 208 F HN 0.824 nan 8.300 nan 0.000 0.545 209 G N 0.677 109.030 108.800 -0.745 0.000 2.632 209 G HA2 -0.211 3.768 3.960 0.031 0.000 0.224 209 G HA3 -0.211 3.768 3.960 0.031 0.000 0.224 209 G C -0.913 173.818 174.900 -0.281 0.000 1.341 209 G CA -1.107 43.485 45.100 -0.846 0.000 0.880 209 G HN -0.039 nan 8.290 nan 0.000 0.566 210 L N 1.291 122.396 121.223 -0.197 0.000 2.436 210 L HA 0.666 5.024 4.340 0.031 0.000 0.265 210 L C 1.695 178.534 176.870 -0.052 0.000 1.168 210 L CA 0.655 55.433 54.840 -0.104 0.000 0.815 210 L CB 0.497 42.494 42.059 -0.102 0.000 1.109 210 L HN 1.513 nan 8.230 nan 0.000 0.462 211 A N 3.307 126.115 122.820 -0.021 0.000 2.387 211 A HA 0.524 4.862 4.320 0.031 0.000 0.251 211 A C 0.468 178.088 177.584 0.060 0.000 1.113 211 A CA -0.023 52.030 52.037 0.027 0.000 0.794 211 A CB 0.007 19.020 19.000 0.023 0.000 1.069 211 A HN 0.769 nan 8.150 nan 0.000 0.506 226 T N 1.427 115.861 114.554 -0.199 0.000 2.776 226 T HA 0.615 4.984 4.350 0.031 0.000 0.292 226 T C 0.441 174.905 174.700 -0.394 0.000 0.921 226 T CA 0.254 62.054 62.100 -0.500 0.000 1.038 226 T CB -0.374 68.287 68.868 -0.344 0.000 0.910 226 T HN 0.583 nan 8.240 nan 0.000 0.536 227 R N 2.626 122.864 120.500 -0.436 0.000 2.698 227 R HA 0.204 4.562 4.340 0.031 0.000 0.422 227 R C 0.059 176.334 176.300 -0.041 0.000 1.073 227 R CA -0.252 55.768 56.100 -0.134 0.000 1.054 227 R CB 0.175 30.459 30.300 -0.028 0.000 1.373 227 R HN 0.770 nan 8.270 nan 0.000 0.593 228 Y N -0.937 119.389 120.300 0.043 0.000 2.403 228 Y HA -0.182 4.385 4.550 0.030 0.000 0.291 228 Y C 0.934 176.711 175.900 -0.204 0.000 1.143 228 Y CA 0.897 58.912 58.100 -0.142 0.000 1.257 228 Y CB -0.005 38.187 38.460 -0.447 0.000 0.984 228 Y HN 0.202 nan 8.280 nan 0.000 0.550 229 Y N -0.893 119.627 120.300 0.368 0.000 2.481 229 Y HA 0.257 4.826 4.550 0.031 0.000 0.247 229 Y C 0.524 176.664 175.900 0.399 0.000 1.151 229 Y CA -0.751 57.567 58.100 0.363 0.000 1.238 229 Y CB 0.328 38.926 38.460 0.230 0.000 1.179 229 Y HN -0.222 nan 8.280 nan 0.000 0.524 230 R N 1.317 122.048 120.500 0.385 0.000 2.308 230 R HA 0.562 4.920 4.340 0.031 0.000 0.305 230 R C 0.158 176.464 176.300 0.011 0.000 1.053 230 R CA -0.451 55.776 56.100 0.212 0.000 0.957 230 R CB 0.943 31.300 30.300 0.094 0.000 1.022 230 R HN 0.131 nan 8.270 nan 0.000 0.461 231 A N 5.048 127.769 122.820 -0.164 0.000 2.462 231 A HA 0.167 4.506 4.320 0.031 0.000 0.243 231 A C -1.526 175.725 177.584 -0.555 0.000 1.076 231 A CA -1.211 50.392 52.037 -0.724 0.000 0.773 231 A CB 0.096 18.918 19.000 -0.296 0.000 1.010 231 A HN 0.519 nan 8.150 nan 0.000 0.493 232 P HA -0.245 nan 4.420 nan 0.000 0.217 232 P C 1.321 178.533 177.300 -0.146 0.000 1.151 232 P CA 1.841 64.751 63.100 -0.316 0.000 0.849 232 P CB 0.108 31.657 31.700 -0.252 0.000 0.787 233 E N -0.544 119.598 120.200 -0.096 0.000 2.268 233 E HA -0.083 4.286 4.350 0.031 0.000 0.195 233 E C 1.758 178.342 176.600 -0.026 0.000 0.995 233 E CA 1.146 57.545 56.400 -0.002 0.000 0.836 233 E CB -1.194 28.550 29.700 0.073 0.000 0.763 233 E HN 0.130 nan 8.360 nan 0.000 0.491 234 V N 1.721 121.593 119.914 -0.070 0.000 2.379 234 V HA -0.137 4.002 4.120 0.031 0.000 0.243 234 V C 2.600 178.656 176.094 -0.063 0.000 1.035 234 V CA 1.088 63.348 62.300 -0.066 0.000 1.035 234 V CB -0.419 31.343 31.823 -0.102 0.000 0.673 234 V HN 0.145 nan 8.190 nan 0.000 0.457 235 I N 0.079 120.604 120.570 -0.075 0.000 2.264 235 I HA -0.246 3.943 4.170 0.031 0.000 0.248 235 I C 1.852 177.928 176.117 -0.068 0.000 1.111 235 I CA 1.730 63.004 61.300 -0.044 0.000 1.382 235 I CB -0.118 37.873 38.000 -0.015 0.000 1.060 235 I HN 0.283 nan 8.210 nan 0.000 0.418 236 L N 0.282 121.430 121.223 -0.126 0.000 2.607 236 L HA 0.278 4.636 4.340 0.031 0.000 0.228 236 L C 1.101 177.910 176.870 -0.102 0.000 1.123 236 L CA 0.035 54.781 54.840 -0.156 0.000 0.890 236 L CB -0.402 41.497 42.059 -0.267 0.000 1.103 236 L HN 0.353 nan 8.230 nan 0.000 0.468 237 G N 1.117 109.880 108.800 -0.062 0.000 2.367 237 G HA2 -0.304 3.675 3.960 0.031 0.000 0.295 237 G HA3 -0.304 3.675 3.960 0.031 0.000 0.295 237 G C 0.430 175.306 174.900 -0.040 0.000 1.019 237 G CA 0.328 45.409 45.100 -0.032 0.000 1.224 237 G HN 0.389 nan 8.290 nan 0.000 0.510 238 M N 0.220 119.803 119.600 -0.028 0.000 2.333 238 M HA 0.346 4.844 4.480 0.031 0.000 0.257 238 M C 1.450 177.746 176.300 -0.006 0.000 1.078 238 M CA 0.877 56.146 55.300 -0.050 0.000 1.005 238 M CB 0.528 33.079 32.600 -0.082 0.000 1.444 238 M HN 1.548 nan 8.290 nan 0.000 0.496 239 G N 1.381 110.221 108.800 0.066 0.000 2.819 239 G HA2 -0.254 3.725 3.960 0.031 0.000 0.682 239 G HA3 -0.254 3.725 3.960 0.031 0.000 0.682 239 G C -1.152 173.811 174.900 0.104 0.000 1.481 239 G CA -0.268 44.862 45.100 0.051 0.000 0.904 239 G HN 0.558 nan 8.290 nan 0.000 0.563 240 Y N -2.386 117.900 120.300 -0.024 0.000 2.670 240 Y HA 0.878 5.446 4.550 0.029 0.000 0.334 240 Y C -0.199 175.686 175.900 -0.025 0.000 1.185 240 Y CA -1.267 56.824 58.100 -0.016 0.000 1.053 240 Y CB 0.911 39.363 38.460 -0.013 0.000 1.298 240 Y HN 0.767 nan 8.280 nan 0.000 0.459 241 K N -0.208 120.286 120.400 0.157 0.000 2.213 241 K HA 0.318 4.656 4.320 0.031 0.000 0.254 241 K C 0.046 176.697 176.600 0.085 0.000 1.062 241 K CA -0.932 55.387 56.287 0.054 0.000 0.884 241 K CB 1.683 34.191 32.500 0.013 0.000 1.437 241 K HN 0.675 nan 8.250 nan 0.000 0.464 242 E N 1.263 121.435 120.200 -0.047 0.000 2.097 242 E HA -0.220 4.148 4.350 0.031 0.000 0.196 242 E C 1.216 177.863 176.600 0.078 0.000 1.000 242 E CA 1.821 58.096 56.400 -0.207 0.000 0.804 242 E CB -0.251 29.330 29.700 -0.199 0.000 0.740 242 E HN 0.504 nan 8.360 nan 0.000 0.454 243 N N 0.337 119.114 118.700 0.127 0.000 2.571 243 N HA -0.091 4.667 4.740 0.031 0.000 0.189 243 N C 1.459 177.085 175.510 0.193 0.000 1.154 243 N CA 0.390 53.544 53.050 0.174 0.000 0.907 243 N CB -0.253 38.319 38.487 0.142 0.000 0.977 243 N HN 0.097 nan 8.380 nan 0.000 0.449 244 V N 0.716 120.736 119.914 0.178 0.000 2.469 244 V HA -0.214 3.925 4.120 0.031 0.000 0.251 244 V C 1.205 177.423 176.094 0.208 0.000 1.064 244 V CA 2.018 64.420 62.300 0.170 0.000 1.066 244 V CB -0.408 31.481 31.823 0.110 0.000 0.667 244 V HN 0.209 nan 8.190 nan 0.000 0.461 245 D N -0.312 120.222 120.400 0.224 0.000 2.224 245 D HA -0.060 4.598 4.640 0.031 0.000 0.205 245 D C 2.125 178.533 176.300 0.180 0.000 0.965 245 D CA 0.799 54.922 54.000 0.206 0.000 0.852 245 D CB -0.057 40.884 40.800 0.234 0.000 0.947 245 D HN 0.356 nan 8.370 nan 0.000 0.494 246 I N 0.771 121.457 120.570 0.194 0.000 2.208 246 I HA -0.256 3.932 4.170 0.031 0.000 0.245 246 I C 2.378 178.614 176.117 0.198 0.000 1.097 246 I CA 0.899 62.294 61.300 0.157 0.000 1.363 246 I CB -0.959 37.131 38.000 0.149 0.000 1.051 246 I HN 0.307 nan 8.210 nan 0.000 0.413 247 W N 2.029 123.386 121.300 0.095 0.000 2.321 247 W HA -0.248 4.430 4.660 0.031 0.000 0.306 247 W C 2.514 179.124 176.519 0.152 0.000 1.217 247 W CA 1.945 59.363 57.345 0.122 0.000 1.257 247 W CB -0.316 29.215 29.460 0.118 0.000 1.145 247 W HN 0.112 nan 8.180 nan 0.000 0.509 248 S N 0.737 116.644 115.700 0.345 0.000 2.368 248 S HA -0.176 4.313 4.470 0.031 0.000 0.224 248 S C 1.875 176.537 174.600 0.104 0.000 1.029 248 S CA 1.615 59.975 58.200 0.267 0.000 0.988 248 S CB -0.795 62.538 63.200 0.223 0.000 0.838 248 S HN 0.120 nan 8.310 nan 0.000 0.462 249 V N 1.879 121.820 119.914 0.045 0.000 2.332 249 V HA -0.175 3.963 4.120 0.031 0.000 0.248 249 V C 2.617 178.689 176.094 -0.035 0.000 1.055 249 V CA 1.970 64.263 62.300 -0.012 0.000 1.038 249 V CB -1.511 30.299 31.823 -0.021 0.000 0.651 249 V HN 0.599 nan 8.190 nan 0.000 0.450 250 G N -1.349 107.411 108.800 -0.066 0.000 2.418 250 G HA2 -0.267 3.712 3.960 0.031 0.000 0.217 250 G HA3 -0.267 3.712 3.960 0.031 0.000 0.217 250 G C 1.730 176.551 174.900 -0.131 0.000 1.158 250 G CA 1.270 46.291 45.100 -0.132 0.000 0.771 250 G HN 0.540 nan 8.290 nan 0.000 0.545 251 C N 0.215 119.443 119.300 -0.120 0.000 2.425 251 C HA 0.058 4.536 4.460 0.031 0.000 0.277 251 C C 2.815 177.856 174.990 0.086 0.000 1.280 251 C CA 0.419 59.436 59.018 -0.001 0.000 1.744 251 C CB -0.897 26.955 27.740 0.187 0.000 1.989 251 C HN 0.472 nan 8.230 nan 0.000 0.491 252 I N 0.200 120.825 120.570 0.092 0.000 2.286 252 I HA -0.235 3.954 4.170 0.031 0.000 0.245 252 I C 2.641 178.745 176.117 -0.022 0.000 1.104 252 I CA 1.480 62.809 61.300 0.049 0.000 1.397 252 I CB -0.442 37.541 38.000 -0.028 0.000 1.072 252 I HN 0.370 nan 8.210 nan 0.000 0.417 253 M N 0.719 120.285 119.600 -0.056 0.000 2.108 253 M HA -0.168 4.330 4.480 0.031 0.000 0.261 253 M C 2.101 178.307 176.300 -0.156 0.000 1.066 253 M CA 2.364 57.606 55.300 -0.096 0.000 1.107 253 M CB -0.454 32.074 32.600 -0.121 0.000 1.356 253 M HN 0.250 nan 8.290 nan 0.000 0.406 254 G N -0.679 108.029 108.800 -0.153 0.000 2.448 254 G HA2 -0.205 3.773 3.960 0.031 0.000 0.218 254 G HA3 -0.205 3.773 3.960 0.031 0.000 0.218 254 G C 1.317 176.186 174.900 -0.052 0.000 1.135 254 G CA 0.758 45.775 45.100 -0.139 0.000 0.784 254 G HN 0.643 nan 8.290 nan 0.000 0.543 255 E N -0.305 119.852 120.200 -0.071 0.000 2.152 255 E HA 0.019 4.387 4.350 0.031 0.000 0.192 255 E C 2.431 178.935 176.600 -0.161 0.000 0.983 255 E CA 0.297 56.648 56.400 -0.081 0.000 0.818 255 E CB -0.110 29.592 29.700 0.003 0.000 0.758 255 E HN 0.423 nan 8.360 nan 0.000 0.467 256 M N -0.181 119.318 119.600 -0.168 0.000 2.296 256 M HA -0.116 4.382 4.480 0.031 0.000 0.265 256 M C 2.020 178.049 176.300 -0.451 0.000 1.064 256 M CA 0.745 55.907 55.300 -0.231 0.000 1.109 256 M CB 0.283 32.811 32.600 -0.121 0.000 1.396 256 M HN 0.061 nan 8.290 nan 0.000 0.430 257 V N -0.371 119.312 119.914 -0.385 0.000 2.446 257 V HA -0.110 4.028 4.120 0.031 0.000 0.244 257 V C 2.165 177.976 176.094 -0.472 0.000 1.039 257 V CA 1.455 63.477 62.300 -0.463 0.000 1.045 257 V CB -0.488 31.088 31.823 -0.411 0.000 0.681 257 V HN 0.396 nan 8.190 nan 0.000 0.459 258 R N -1.606 118.720 120.500 -0.290 0.000 2.246 258 R HA 0.068 4.426 4.340 0.031 0.000 0.199 258 R C 0.574 176.798 176.300 -0.126 0.000 0.984 258 R CA 0.165 56.163 56.100 -0.169 0.000 1.015 258 R CB 0.004 30.250 30.300 -0.090 0.000 0.930 258 R HN 0.594 nan 8.270 nan 0.000 0.475 259 H N -0.237 118.791 119.070 -0.069 0.000 2.822 259 H HA -0.211 4.364 4.556 0.031 0.000 0.295 259 H C -0.133 175.156 175.328 -0.065 0.000 1.151 259 H CA 1.485 57.496 56.048 -0.061 0.000 1.151 259 H CB -1.273 28.453 29.762 -0.060 0.000 1.343 259 H HN 0.286 nan 8.280 nan 0.000 0.382 260 K N 0.254 120.640 120.400 -0.024 0.000 2.546 260 K HA 0.447 4.786 4.320 0.031 0.000 0.264 260 K C -0.280 176.245 176.600 -0.125 0.000 0.937 260 K CA -0.799 55.448 56.287 -0.067 0.000 0.833 260 K CB 2.042 34.493 32.500 -0.080 0.000 1.378 260 K HN 0.030 nan 8.250 nan 0.000 0.432 261 I N 5.018 125.489 120.570 -0.166 0.000 2.710 261 I HA -0.127 4.062 4.170 0.031 0.000 0.286 261 I C 1.583 177.505 176.117 -0.325 0.000 1.181 261 I CA 0.000 61.149 61.300 -0.251 0.000 1.430 261 I CB 0.465 38.226 38.000 -0.399 0.000 1.367 261 I HN 0.645 nan 8.210 nan 0.000 0.577 262 L N 5.656 126.617 121.223 -0.437 0.000 2.044 262 L HA -0.079 4.279 4.340 0.031 0.000 0.205 262 L C 0.333 176.711 176.870 -0.820 0.000 1.075 262 L CA 1.594 55.973 54.840 -0.768 0.000 0.747 262 L CB -0.214 41.119 42.059 -1.211 0.000 0.903 262 L HN 0.489 nan 8.230 nan 0.000 0.435 263 F N 0.143 120.025 119.950 -0.112 0.000 2.531 263 F HA 0.304 4.851 4.527 0.034 0.000 0.333 263 F C -2.143 173.656 175.800 -0.002 0.000 1.292 263 F CA -2.641 55.338 58.000 -0.036 0.000 1.184 263 F CB 0.177 39.216 39.000 0.065 0.000 1.426 263 F HN -0.129 nan 8.300 nan 0.000 0.559 264 P HA 0.142 nan 4.420 nan 0.000 0.225 264 P C 0.659 178.058 177.300 0.164 0.000 1.813 264 P CA 0.178 63.238 63.100 -0.067 0.000 1.013 264 P CB 0.314 31.896 31.700 -0.196 0.000 1.961 265 G N 2.486 111.473 108.800 0.312 0.000 2.414 265 G HA2 -0.034 3.944 3.960 0.031 0.000 0.236 265 G HA3 -0.034 3.944 3.960 0.031 0.000 0.236 265 G C 1.002 176.037 174.900 0.225 0.000 1.293 265 G CA -0.466 44.770 45.100 0.226 0.000 0.869 265 G HN 0.211 nan 8.290 nan 0.000 0.556 266 R N 0.785 121.366 120.500 0.135 0.000 2.276 266 R HA 0.169 4.527 4.340 0.031 0.000 0.196 266 R C -0.319 176.036 176.300 0.092 0.000 0.961 266 R CA 0.288 56.454 56.100 0.111 0.000 1.024 266 R CB 0.155 30.497 30.300 0.070 0.000 0.940 266 R HN 0.524 nan 8.270 nan 0.000 0.480 267 D N -1.153 119.296 120.400 0.081 0.000 2.622 267 D HA 0.041 4.699 4.640 0.031 0.000 0.255 267 D C 0.088 176.429 176.300 0.068 0.000 1.246 267 D CA -0.641 53.397 54.000 0.063 0.000 0.795 267 D CB 0.768 41.559 40.800 -0.014 0.000 1.369 267 D HN -0.016 nan 8.370 nan 0.000 0.425 268 Y N -0.486 119.818 120.300 0.008 0.000 2.688 268 Y HA 0.283 4.851 4.550 0.030 0.000 0.311 268 Y C 1.134 177.054 175.900 0.034 0.000 1.185 268 Y CA 0.634 58.738 58.100 0.007 0.000 1.336 268 Y CB -0.208 38.238 38.460 -0.023 0.000 1.015 268 Y HN 0.272 nan 8.280 nan 0.000 0.522 269 I N -0.513 119.918 120.570 -0.233 0.000 4.433 269 I HA -0.014 4.175 4.170 0.031 0.000 0.322 269 I C 1.361 177.514 176.117 0.059 0.000 1.284 269 I CA 0.387 61.599 61.300 -0.147 0.000 1.269 269 I CB 0.309 38.071 38.000 -0.396 0.000 1.219 269 I HN 0.142 nan 8.210 nan 0.000 0.436 270 D N 0.756 121.173 120.400 0.028 0.000 2.310 270 D HA -0.248 4.410 4.640 0.031 0.000 0.212 270 D C 1.951 178.313 176.300 0.103 0.000 0.965 270 D CA 1.005 55.046 54.000 0.069 0.000 0.879 270 D CB 0.340 41.169 40.800 0.049 0.000 0.921 270 D HN 0.146 nan 8.370 nan 0.000 0.510 271 Q N -0.302 119.583 119.800 0.140 0.000 2.016 271 Q HA -0.149 4.209 4.340 0.031 0.000 0.200 271 Q C 1.925 178.031 176.000 0.177 0.000 0.978 271 Q CA 1.561 57.471 55.803 0.178 0.000 0.833 271 Q CB -0.782 28.072 28.738 0.192 0.000 0.895 271 Q HN 0.607 nan 8.270 nan 0.000 0.427 272 W N 0.668 121.979 121.300 0.017 0.000 2.325 272 W HA -0.256 4.416 4.660 0.020 0.000 0.299 272 W C 1.102 177.587 176.519 -0.057 0.000 1.215 272 W CA 1.597 58.934 57.345 -0.012 0.000 1.244 272 W CB -0.252 29.251 29.460 0.072 0.000 1.140 272 W HN 0.288 nan 8.180 nan 0.000 0.523 273 N N 1.099 119.749 118.700 -0.083 0.000 2.104 273 N HA -0.197 4.561 4.740 0.031 0.000 0.190 273 N C 1.508 176.816 175.510 -0.338 0.000 1.024 273 N CA 1.801 54.688 53.050 -0.271 0.000 0.853 273 N CB -0.803 37.635 38.487 -0.081 0.000 1.008 273 N HN 0.010 nan 8.380 nan 0.000 0.424 274 K N 0.774 121.083 120.400 -0.150 0.000 2.217 274 K HA 0.103 4.442 4.320 0.031 0.000 0.202 274 K C 1.639 178.215 176.600 -0.041 0.000 1.051 274 K CA 0.385 56.640 56.287 -0.055 0.000 0.952 274 K CB -0.282 32.276 32.500 0.098 0.000 0.736 274 K HN -0.044 nan 8.250 nan 0.000 0.453 275 V N 1.664 121.423 119.914 -0.259 0.000 2.307 275 V HA -0.208 3.931 4.120 0.031 0.000 0.245 275 V C 2.170 177.964 176.094 -0.500 0.000 1.045 275 V CA 1.925 63.916 62.300 -0.515 0.000 1.024 275 V CB -0.539 30.892 31.823 -0.654 0.000 0.651 275 V HN 0.449 nan 8.190 nan 0.000 0.449 276 I N -1.779 118.336 120.570 -0.759 0.000 2.439 276 I HA -0.107 4.082 4.170 0.031 0.000 0.251 276 I C 2.237 178.030 176.117 -0.541 0.000 1.139 276 I CA 1.495 62.374 61.300 -0.701 0.000 1.438 276 I CB -0.700 36.772 38.000 -0.880 0.000 1.085 276 I HN 0.256 nan 8.210 nan 0.000 0.427 277 E N 1.067 120.881 120.200 -0.643 0.000 2.097 277 E HA -0.278 4.090 4.350 0.031 0.000 0.196 277 E C 2.235 178.734 176.600 -0.167 0.000 1.000 277 E CA 1.892 58.017 56.400 -0.458 0.000 0.804 277 E CB -0.077 29.427 29.700 -0.326 0.000 0.740 277 E HN 0.690 nan 8.360 nan 0.000 0.454 278 Q N -0.593 119.117 119.800 -0.150 0.000 2.226 278 Q HA 0.086 4.445 4.340 0.031 0.000 0.199 278 Q C 2.136 178.056 176.000 -0.134 0.000 0.945 278 Q CA 0.429 56.166 55.803 -0.110 0.000 0.861 278 Q CB 0.421 29.141 28.738 -0.031 0.000 0.953 278 Q HN 0.247 nan 8.270 nan 0.000 0.490 279 L N -0.724 120.432 121.223 -0.112 0.000 2.416 279 L HA 0.265 4.623 4.340 0.031 0.000 0.216 279 L C 0.684 177.511 176.870 -0.071 0.000 1.098 279 L CA 0.356 55.143 54.840 -0.089 0.000 0.840 279 L CB 0.244 42.299 42.059 -0.007 0.000 0.981 279 L HN 0.265 nan 8.230 nan 0.000 0.462 280 G N 0.120 108.861 108.800 -0.098 0.000 2.650 280 G HA2 -0.169 3.809 3.960 0.031 0.000 0.686 280 G HA3 -0.169 3.809 3.960 0.031 0.000 0.686 280 G C -0.330 174.524 174.900 -0.077 0.000 1.205 280 G CA -0.891 44.183 45.100 -0.042 0.000 0.781 280 G HN -0.102 nan 8.290 nan 0.000 0.648 281 T N 3.874 118.425 114.554 -0.006 0.000 2.928 281 T HA 0.431 4.800 4.350 0.031 0.000 0.305 281 T C -1.390 173.322 174.700 0.020 0.000 1.035 281 T CA 0.310 62.416 62.100 0.011 0.000 1.145 281 T CB 0.648 69.567 68.868 0.084 0.000 0.963 281 T HN 0.597 nan 8.240 nan 0.000 0.545 282 P HA 0.148 nan 4.420 nan 0.000 0.269 282 P C -0.150 177.206 177.300 0.094 0.000 1.217 282 P CA -0.585 62.522 63.100 0.011 0.000 0.783 282 P CB 0.281 31.969 31.700 -0.020 0.000 0.898 283 C N 2.660 122.014 119.300 0.090 0.000 2.656 283 C HA 0.103 4.582 4.460 0.031 0.000 0.391 283 C C -0.610 174.477 174.990 0.163 0.000 1.300 283 C CA -0.570 58.513 59.018 0.109 0.000 2.302 283 C CB -0.636 27.159 27.740 0.091 0.000 2.655 283 C HN 0.584 nan 8.230 nan 0.000 0.656 284 P HA -0.136 nan 4.420 nan 0.000 0.218 284 P C 1.463 178.829 177.300 0.109 0.000 1.149 284 P CA 1.099 64.264 63.100 0.109 0.000 0.817 284 P CB -0.058 31.683 31.700 0.069 0.000 0.785 285 E N -1.049 119.216 120.200 0.109 0.000 2.108 285 E HA -0.267 4.101 4.350 0.031 0.000 0.203 285 E C 1.786 178.457 176.600 0.119 0.000 1.022 285 E CA 1.221 57.679 56.400 0.097 0.000 0.823 285 E CB -0.583 29.176 29.700 0.099 0.000 0.744 285 E HN 0.162 nan 8.360 nan 0.000 0.456 286 F N 0.666 120.633 119.950 0.028 0.000 2.102 286 F HA -0.147 4.387 4.527 0.013 0.000 0.298 286 F C 2.205 178.009 175.800 0.006 0.000 1.105 286 F CA 1.643 59.658 58.000 0.024 0.000 1.239 286 F CB -0.213 38.816 39.000 0.048 0.000 0.991 286 F HN 0.004 nan 8.300 nan 0.000 0.474 287 M N 0.357 119.939 119.600 -0.030 0.000 2.539 287 M HA -0.173 4.326 4.480 0.031 0.000 0.261 287 M C 1.723 177.912 176.300 -0.186 0.000 1.069 287 M CA 0.996 56.201 55.300 -0.159 0.000 1.081 287 M CB -0.197 32.418 32.600 0.025 0.000 1.412 287 M HN -0.009 nan 8.290 nan 0.000 0.482 288 K N 0.498 120.813 120.400 -0.141 0.000 2.097 288 K HA -0.093 4.245 4.320 0.031 0.000 0.205 288 K C 1.558 178.068 176.600 -0.150 0.000 1.050 288 K CA 1.175 57.397 56.287 -0.108 0.000 0.938 288 K CB -0.302 32.162 32.500 -0.060 0.000 0.718 288 K HN 0.374 nan 8.250 nan 0.000 0.442 289 K N 0.890 121.156 120.400 -0.222 0.000 2.574 289 K HA 0.041 4.379 4.320 0.031 0.000 0.193 289 K C 0.591 177.048 176.600 -0.238 0.000 1.035 289 K CA 0.238 56.393 56.287 -0.220 0.000 0.982 289 K CB -0.119 32.228 32.500 -0.255 0.000 0.795 289 K HN 0.047 nan 8.250 nan 0.000 0.491 290 L N 2.037 123.102 121.223 -0.263 0.000 2.349 290 L HA 0.096 4.454 4.340 0.031 0.000 0.275 290 L C 0.464 177.253 176.870 -0.136 0.000 1.115 290 L CA -0.512 54.194 54.840 -0.224 0.000 0.820 290 L CB 0.883 42.795 42.059 -0.244 0.000 1.135 290 L HN 0.160 nan 8.230 nan 0.000 0.445 291 Q N 3.746 123.480 119.800 -0.110 0.000 2.469 291 Q HA -0.052 4.307 4.340 0.031 0.000 0.279 291 Q C -1.481 174.484 176.000 -0.058 0.000 1.097 291 Q CA -1.038 54.721 55.803 -0.073 0.000 0.951 291 Q CB 0.178 28.879 28.738 -0.061 0.000 1.297 291 Q HN 0.387 nan 8.270 nan 0.000 0.465 292 P HA -0.170 nan 4.420 nan 0.000 0.216 292 P C 0.709 177.998 177.300 -0.018 0.000 1.150 292 P CA 1.499 64.582 63.100 -0.029 0.000 0.837 292 P CB 0.220 31.906 31.700 -0.022 0.000 0.786 293 T N -1.809 112.735 114.554 -0.017 0.000 3.009 293 T HA 0.008 4.376 4.350 0.031 0.000 0.258 293 T C 1.792 176.498 174.700 0.011 0.000 1.063 293 T CA 0.641 62.740 62.100 -0.003 0.000 1.139 293 T CB -0.751 68.112 68.868 -0.008 0.000 0.890 293 T HN -0.103 nan 8.240 nan 0.000 0.471 294 V N 1.712 121.619 119.914 -0.011 0.000 2.488 294 V HA -0.032 4.106 4.120 0.031 0.000 0.246 294 V C 2.619 178.708 176.094 -0.008 0.000 1.046 294 V CA 1.306 63.603 62.300 -0.004 0.000 1.053 294 V CB -0.600 31.187 31.823 -0.061 0.000 0.679 294 V HN 0.343 nan 8.190 nan 0.000 0.458 295 R N 0.770 121.244 120.500 -0.043 0.000 2.081 295 R HA -0.212 4.147 4.340 0.031 0.000 0.235 295 R C 2.267 178.558 176.300 -0.015 0.000 1.131 295 R CA 1.976 58.043 56.100 -0.055 0.000 0.960 295 R CB -0.371 29.891 30.300 -0.063 0.000 0.856 295 R HN 0.506 nan 8.270 nan 0.000 0.436 296 N N 0.198 118.906 118.700 0.015 0.000 2.025 296 N HA -0.257 4.502 4.740 0.031 0.000 0.194 296 N C 1.598 177.154 175.510 0.077 0.000 1.044 296 N CA 1.808 54.881 53.050 0.039 0.000 0.851 296 N CB -0.656 37.857 38.487 0.044 0.000 1.036 296 N HN 0.320 nan 8.380 nan 0.000 0.422 297 Y N 1.345 121.636 120.300 -0.016 0.000 2.030 297 Y HA -0.221 4.351 4.550 0.037 0.000 0.274 297 Y C 2.325 178.248 175.900 0.038 0.000 1.153 297 Y CA 1.932 60.032 58.100 -0.000 0.000 1.115 297 Y CB -0.877 37.564 38.460 -0.031 0.000 0.969 297 Y HN -0.057 nan 8.280 nan 0.000 0.488 298 V N 0.914 120.618 119.914 -0.350 0.000 2.343 298 V HA -0.296 3.843 4.120 0.031 0.000 0.247 298 V C 2.465 178.492 176.094 -0.111 0.000 1.051 298 V CA 2.336 64.421 62.300 -0.358 0.000 1.036 298 V CB -0.806 30.897 31.823 -0.200 0.000 0.654 298 V HN 0.541 nan 8.190 nan 0.000 0.451 299 E N 0.673 120.843 120.200 -0.049 0.000 2.047 299 E HA -0.158 4.210 4.350 0.031 0.000 0.191 299 E C 0.772 177.374 176.600 0.003 0.000 0.987 299 E CA 0.989 57.391 56.400 0.003 0.000 0.799 299 E CB -0.041 29.661 29.700 0.004 0.000 0.752 299 E HN 0.698 nan 8.360 nan 0.000 0.449 300 N N 0.783 119.480 118.700 -0.005 0.000 3.034 300 N HA 0.150 4.908 4.740 0.031 0.000 0.265 300 N C -0.914 174.601 175.510 0.008 0.000 1.166 300 N CA -0.089 52.968 53.050 0.012 0.000 1.081 300 N CB 0.772 39.275 38.487 0.027 0.000 1.378 300 N HN -0.013 nan 8.380 nan 0.000 0.520 301 R N 1.034 121.538 120.500 0.007 0.000 2.594 301 R HA 0.389 4.747 4.340 0.031 0.000 0.265 301 R C -2.981 173.350 176.300 0.053 0.000 1.070 301 R CA -1.604 54.507 56.100 0.019 0.000 0.909 301 R CB 0.770 31.033 30.300 -0.060 0.000 1.243 301 R HN 0.035 nan 8.270 nan 0.000 0.455 302 P HA 0.009 nan 4.420 nan 0.000 0.260 302 P C -1.020 176.308 177.300 0.045 0.000 1.172 302 P CA 0.273 63.379 63.100 0.010 0.000 0.760 302 P CB 0.387 32.073 31.700 -0.023 0.000 0.773 303 K N 2.935 123.317 120.400 -0.030 0.000 2.298 303 K HA 0.266 4.605 4.320 0.031 0.000 0.280 303 K C -0.417 176.125 176.600 -0.096 0.000 1.032 303 K CA -0.060 56.241 56.287 0.023 0.000 0.958 303 K CB 0.411 32.915 32.500 0.007 0.000 0.978 303 K HN 0.420 nan 8.250 nan 0.000 0.472 304 Y N -0.212 120.055 120.300 -0.054 0.000 2.429 304 Y HA 0.279 4.844 4.550 0.026 0.000 0.342 304 Y C 0.839 176.704 175.900 -0.058 0.000 1.004 304 Y CA -0.694 57.367 58.100 -0.066 0.000 1.075 304 Y CB 1.976 40.377 38.460 -0.099 0.000 1.214 304 Y HN 0.713 nan 8.280 nan 0.000 0.455 305 A N 2.268 125.130 122.820 0.070 0.000 1.935 305 A HA 0.457 4.795 4.320 0.031 0.000 0.214 305 A C 1.289 178.888 177.584 0.024 0.000 1.178 305 A CA 1.055 53.110 52.037 0.031 0.000 0.640 305 A CB -0.865 18.136 19.000 0.002 0.000 0.825 305 A HN 1.324 nan 8.150 nan 0.000 0.447 306 G N -1.745 107.074 108.800 0.031 0.000 2.698 306 G HA2 -0.069 3.909 3.960 0.031 0.000 0.225 306 G HA3 -0.069 3.909 3.960 0.031 0.000 0.225 306 G C -0.527 174.339 174.900 -0.057 0.000 1.345 306 G CA -0.251 44.832 45.100 -0.027 0.000 0.871 306 G HN 0.752 nan 8.290 nan 0.000 0.540 307 L N 0.533 121.682 121.223 -0.123 0.000 2.333 307 L HA 0.677 5.035 4.340 0.031 0.000 0.269 307 L C 1.407 178.180 176.870 -0.161 0.000 1.010 307 L CA -0.498 54.260 54.840 -0.137 0.000 0.818 307 L CB 2.080 44.030 42.059 -0.181 0.000 1.306 307 L HN 1.103 nan 8.230 nan 0.000 0.430 308 T N -2.949 111.556 114.554 -0.082 0.000 2.766 308 T HA 0.196 4.565 4.350 0.031 0.000 0.295 308 T C 0.914 175.580 174.700 -0.057 0.000 1.024 308 T CA -0.066 62.032 62.100 -0.004 0.000 1.018 308 T CB 0.529 69.433 68.868 0.061 0.000 1.002 308 T HN 0.326 nan 8.240 nan 0.000 0.532 309 F N 1.068 121.059 119.950 0.068 0.000 2.259 309 F HA 0.165 4.709 4.527 0.027 0.000 0.298 309 F C -0.618 175.286 175.800 0.172 0.000 1.088 309 F CA 0.203 58.291 58.000 0.146 0.000 1.358 309 F CB -1.437 37.666 39.000 0.170 0.000 1.040 309 F HN 0.468 nan 8.300 nan 0.000 0.505 310 P HA -0.169 nan 4.420 nan 0.000 0.218 310 P C 1.020 178.387 177.300 0.111 0.000 1.148 310 P CA 1.744 64.950 63.100 0.176 0.000 0.822 310 P CB -0.006 31.760 31.700 0.110 0.000 0.784 311 K N -1.203 119.212 120.400 0.026 0.000 2.262 311 K HA 0.121 4.459 4.320 0.031 0.000 0.200 311 K C 1.905 178.408 176.600 -0.162 0.000 1.049 311 K CA 0.470 56.728 56.287 -0.048 0.000 0.979 311 K CB -0.350 32.114 32.500 -0.061 0.000 0.773 311 K HN 0.102 nan 8.250 nan 0.000 0.474 312 L N -0.209 120.841 121.223 -0.288 0.000 2.201 312 L HA -0.050 4.308 4.340 0.031 0.000 0.212 312 L C 0.075 176.421 176.870 -0.873 0.000 1.105 312 L CA 0.950 55.391 54.840 -0.666 0.000 0.775 312 L CB 0.160 41.649 42.059 -0.949 0.000 0.913 312 L HN 0.063 nan 8.230 nan 0.000 0.440 313 F N -0.562 119.400 119.950 0.018 0.000 2.794 313 F HA 0.330 4.875 4.527 0.029 0.000 0.353 313 F C -2.253 173.666 175.800 0.198 0.000 1.371 313 F CA -2.432 55.618 58.000 0.084 0.000 1.173 313 F CB 0.140 39.255 39.000 0.192 0.000 1.693 313 F HN -0.210 nan 8.300 nan 0.000 0.606 314 P HA 0.013 nan 4.420 nan 0.000 0.271 314 P C 0.455 177.947 177.300 0.320 0.000 1.233 314 P CA 0.058 63.278 63.100 0.200 0.000 0.789 314 P CB 1.383 33.135 31.700 0.088 0.000 0.951 315 D N 0.453 121.011 120.400 0.265 0.000 2.172 315 D HA -0.155 4.504 4.640 0.031 0.000 0.196 315 D C 1.893 178.369 176.300 0.292 0.000 0.999 315 D CA 2.022 56.200 54.000 0.297 0.000 0.856 315 D CB -0.524 40.367 40.800 0.151 0.000 0.934 315 D HN 0.469 nan 8.370 nan 0.000 0.453 316 S N -0.126 115.676 115.700 0.169 0.000 2.474 316 S HA -0.064 4.424 4.470 0.031 0.000 0.235 316 S C 2.025 176.664 174.600 0.065 0.000 0.997 316 S CA 0.335 58.597 58.200 0.104 0.000 0.949 316 S CB -0.427 62.808 63.200 0.059 0.000 0.766 316 S HN 0.275 nan 8.310 nan 0.000 0.517 317 L N -0.509 120.724 121.223 0.018 0.000 2.554 317 L HA 0.351 4.710 4.340 0.031 0.000 0.226 317 L C -0.167 176.504 176.870 -0.331 0.000 1.137 317 L CA 0.121 54.844 54.840 -0.195 0.000 0.863 317 L CB -0.150 41.694 42.059 -0.358 0.000 0.985 317 L HN 0.248 nan 8.230 nan 0.000 0.451 318 F N -0.746 119.242 119.950 0.063 0.000 2.538 318 F HA 0.473 5.018 4.527 0.030 0.000 0.325 318 F C -1.856 173.992 175.800 0.080 0.000 1.066 318 F CA -2.893 55.149 58.000 0.070 0.000 0.946 318 F CB 0.201 39.274 39.000 0.122 0.000 1.199 318 F HN -0.321 nan 8.300 nan 0.000 0.473 319 P HA 0.283 nan 4.420 nan 0.000 0.267 319 P C -0.885 176.553 177.300 0.230 0.000 1.195 319 P CA 0.167 63.402 63.100 0.225 0.000 0.773 319 P CB 0.551 32.401 31.700 0.252 0.000 0.837 320 A N 0.969 123.886 122.820 0.161 0.000 2.593 320 A HA 0.634 4.973 4.320 0.031 0.000 0.304 320 A C -0.729 176.912 177.584 0.097 0.000 1.233 320 A CA -0.216 51.896 52.037 0.126 0.000 0.661 320 A CB 0.264 19.332 19.000 0.113 0.000 1.338 320 A HN 0.470 nan 8.150 nan 0.000 0.495 321 D N -1.184 119.259 120.400 0.073 0.000 3.070 321 D HA -0.128 4.531 4.640 0.031 0.000 0.210 321 D C 0.123 176.456 176.300 0.056 0.000 1.103 321 D CA 1.850 55.884 54.000 0.057 0.000 0.980 321 D CB -1.823 39.008 40.800 0.053 0.000 1.100 321 D HN 1.441 nan 8.370 nan 0.000 0.423 322 S N -1.873 113.868 115.700 0.067 0.000 2.550 322 S HA 0.505 4.994 4.470 0.031 0.000 0.270 322 S C 0.711 175.350 174.600 0.064 0.000 1.145 322 S CA -0.838 57.403 58.200 0.068 0.000 0.852 322 S CB 2.522 65.775 63.200 0.089 0.000 1.119 322 S HN -0.073 nan 8.310 nan 0.000 0.465 323 E N 0.341 120.572 120.200 0.052 0.000 2.150 323 E HA -0.177 4.191 4.350 0.031 0.000 0.193 323 E C 1.574 178.189 176.600 0.024 0.000 0.985 323 E CA 0.943 57.359 56.400 0.027 0.000 0.814 323 E CB -0.269 29.440 29.700 0.015 0.000 0.752 323 E HN 0.766 nan 8.360 nan 0.000 0.466 324 H N 1.359 120.415 119.070 -0.023 0.000 2.319 324 H HA -0.105 4.470 4.556 0.031 0.000 0.299 324 H C 1.607 176.911 175.328 -0.041 0.000 1.092 324 H CA 1.470 57.495 56.048 -0.037 0.000 1.302 324 H CB 0.278 30.024 29.762 -0.026 0.000 1.373 324 H HN 0.069 nan 8.280 nan 0.000 0.497 325 N N 0.868 119.606 118.700 0.062 0.000 2.244 325 N HA -0.089 4.670 4.740 0.031 0.000 0.183 325 N C 1.986 177.462 175.510 -0.058 0.000 1.016 325 N CA 0.742 53.819 53.050 0.044 0.000 0.866 325 N CB -0.164 38.429 38.487 0.177 0.000 0.980 325 N HN 0.443 nan 8.380 nan 0.000 0.430 326 K N 0.229 120.595 120.400 -0.057 0.000 2.057 326 K HA -0.061 4.278 4.320 0.031 0.000 0.206 326 K C 1.848 178.349 176.600 -0.165 0.000 1.050 326 K CA 0.540 56.772 56.287 -0.091 0.000 0.935 326 K CB -0.213 32.258 32.500 -0.049 0.000 0.715 326 K HN 0.036 nan 8.250 nan 0.000 0.439 327 L N 1.785 122.896 121.223 -0.186 0.000 2.042 327 L HA -0.189 4.170 4.340 0.031 0.000 0.210 327 L C 1.837 178.535 176.870 -0.286 0.000 1.076 327 L CA 1.871 56.583 54.840 -0.214 0.000 0.749 327 L CB -0.212 41.719 42.059 -0.212 0.000 0.893 327 L HN -0.045 nan 8.230 nan 0.000 0.432 328 K N -0.091 120.049 120.400 -0.433 0.000 2.097 328 K HA 0.031 4.370 4.320 0.031 0.000 0.205 328 K C 2.108 178.408 176.600 -0.501 0.000 1.050 328 K CA 1.267 57.217 56.287 -0.562 0.000 0.938 328 K CB -0.701 31.153 32.500 -1.075 0.000 0.718 328 K HN 0.488 nan 8.250 nan 0.000 0.442 329 A N 0.883 123.421 122.820 -0.471 0.000 1.930 329 A HA -0.143 4.196 4.320 0.031 0.000 0.217 329 A C 2.400 179.618 177.584 -0.610 0.000 1.175 329 A CA 2.115 53.676 52.037 -0.794 0.000 0.627 329 A CB -0.566 17.933 19.000 -0.835 0.000 0.815 329 A HN 0.349 nan 8.150 nan 0.000 0.443 330 S N -0.512 114.975 115.700 -0.356 0.000 2.355 330 S HA -0.246 4.242 4.470 0.031 0.000 0.222 330 S C 2.124 176.614 174.600 -0.184 0.000 1.031 330 S CA 1.684 59.748 58.200 -0.227 0.000 0.993 330 S CB -0.468 62.641 63.200 -0.153 0.000 0.859 330 S HN 0.658 nan 8.310 nan 0.000 0.453 331 Q N 0.579 120.288 119.800 -0.151 0.000 2.096 331 Q HA -0.077 4.281 4.340 0.031 0.000 0.204 331 Q C 2.610 178.515 176.000 -0.158 0.000 0.982 331 Q CA 1.631 57.421 55.803 -0.021 0.000 0.850 331 Q CB -0.508 28.303 28.738 0.122 0.000 0.901 331 Q HN 0.745 nan 8.270 nan 0.000 0.422 332 A N 1.236 123.764 122.820 -0.487 0.000 1.877 332 A HA -0.196 4.142 4.320 0.031 0.000 0.216 332 A C 2.023 179.344 177.584 -0.438 0.000 1.186 332 A CA 1.340 52.921 52.037 -0.760 0.000 0.620 332 A CB -0.422 18.187 19.000 -0.652 0.000 0.822 332 A HN 0.200 nan 8.150 nan 0.000 0.443 333 R N -0.768 119.549 120.500 -0.305 0.000 2.096 333 R HA -0.155 4.203 4.340 0.031 0.000 0.235 333 R C 1.969 178.129 176.300 -0.233 0.000 1.127 333 R CA 1.581 57.577 56.100 -0.174 0.000 0.968 333 R CB -0.416 29.863 30.300 -0.036 0.000 0.861 333 R HN 0.715 nan 8.270 nan 0.000 0.440 334 D N 0.459 120.745 120.400 -0.190 0.000 2.087 334 D HA -0.189 4.470 4.640 0.031 0.000 0.192 334 D C 1.815 177.961 176.300 -0.256 0.000 0.993 334 D CA 0.907 54.820 54.000 -0.144 0.000 0.828 334 D CB 0.010 40.831 40.800 0.035 0.000 0.968 334 D HN -0.003 nan 8.370 nan 0.000 0.448 335 L N 0.339 121.325 121.223 -0.396 0.000 2.013 335 L HA -0.127 4.232 4.340 0.031 0.000 0.212 335 L C 2.154 178.772 176.870 -0.421 0.000 1.073 335 L CA 1.568 56.027 54.840 -0.636 0.000 0.753 335 L CB -0.720 40.887 42.059 -0.753 0.000 0.890 335 L HN 0.246 nan 8.230 nan 0.000 0.432 336 L N -0.615 120.366 121.223 -0.402 0.000 2.042 336 L HA -0.247 4.111 4.340 0.031 0.000 0.210 336 L C 2.641 179.242 176.870 -0.449 0.000 1.076 336 L CA 1.719 56.355 54.840 -0.340 0.000 0.749 336 L CB -0.706 41.151 42.059 -0.337 0.000 0.893 336 L HN 0.574 nan 8.230 nan 0.000 0.432 337 S N -1.075 114.112 115.700 -0.855 0.000 2.507 337 S HA -0.132 4.356 4.470 0.031 0.000 0.235 337 S C 1.742 176.018 174.600 -0.540 0.000 0.988 337 S CA 0.710 58.053 58.200 -1.428 0.000 0.944 337 S CB -0.140 62.214 63.200 -1.410 0.000 0.762 337 S HN 0.414 nan 8.310 nan 0.000 0.526 338 K N -0.057 120.145 120.400 -0.329 0.000 2.334 338 K HA 0.352 4.690 4.320 0.031 0.000 0.195 338 K C 1.879 178.436 176.600 -0.070 0.000 1.045 338 K CA 0.460 56.657 56.287 -0.151 0.000 1.004 338 K CB -0.005 32.424 32.500 -0.118 0.000 0.837 338 K HN 0.410 nan 8.250 nan 0.000 0.510 339 M N 0.305 119.847 119.600 -0.096 0.000 2.429 339 M HA 0.083 4.582 4.480 0.031 0.000 0.265 339 M C 0.591 176.909 176.300 0.031 0.000 1.120 339 M CA 0.746 56.034 55.300 -0.020 0.000 1.173 339 M CB 0.206 32.766 32.600 -0.067 0.000 1.343 339 M HN -0.046 nan 8.290 nan 0.000 0.464 340 L N 2.340 123.559 121.223 -0.007 0.000 2.391 340 L HA 0.189 4.547 4.340 0.031 0.000 0.249 340 L C -0.931 176.100 176.870 0.267 0.000 1.308 340 L CA -0.491 54.341 54.840 -0.013 0.000 1.209 340 L CB -0.494 41.636 42.059 0.118 0.000 1.401 340 L HN -0.034 nan 8.230 nan 0.000 0.416 341 V N 2.128 122.261 119.914 0.365 0.000 2.407 341 V HA 0.214 4.352 4.120 0.031 0.000 0.291 341 V C 1.203 177.513 176.094 0.360 0.000 1.018 341 V CA -0.455 62.031 62.300 0.310 0.000 0.842 341 V CB 2.002 33.931 31.823 0.178 0.000 0.996 341 V HN 0.465 nan 8.190 nan 0.000 0.426 342 I N 1.550 122.252 120.570 0.222 0.000 2.163 342 I HA -0.130 4.059 4.170 0.031 0.000 0.243 342 I C 1.212 177.203 176.117 -0.210 0.000 1.085 342 I CA 1.504 62.770 61.300 -0.057 0.000 1.347 342 I CB 0.134 38.004 38.000 -0.216 0.000 1.044 342 I HN 0.668 nan 8.210 nan 0.000 0.408 343 D N 1.118 121.394 120.400 -0.207 0.000 2.336 343 D HA 0.080 4.738 4.640 0.031 0.000 0.249 343 D C -1.708 174.639 176.300 0.078 0.000 1.213 343 D CA -2.358 51.578 54.000 -0.107 0.000 0.870 343 D CB 1.265 42.030 40.800 -0.058 0.000 1.076 343 D HN -0.045 nan 8.370 nan 0.000 0.483 344 P HA -0.084 nan 4.420 nan 0.000 0.221 344 P C 0.755 178.127 177.300 0.120 0.000 1.145 344 P CA 0.794 63.976 63.100 0.136 0.000 0.795 344 P CB 0.203 31.988 31.700 0.142 0.000 0.775 345 A N -0.624 122.269 122.820 0.122 0.000 2.167 345 A HA -0.044 4.294 4.320 0.031 0.000 0.214 345 A C 1.807 179.441 177.584 0.085 0.000 1.151 345 A CA 1.064 53.160 52.037 0.097 0.000 0.735 345 A CB -0.626 18.433 19.000 0.099 0.000 0.802 345 A HN 0.176 nan 8.150 nan 0.000 0.467 346 K N -0.944 119.508 120.400 0.087 0.000 2.374 346 K HA 0.154 4.493 4.320 0.031 0.000 0.202 346 K C 0.712 177.358 176.600 0.077 0.000 1.040 346 K CA -0.286 56.046 56.287 0.074 0.000 1.085 346 K CB 0.623 33.164 32.500 0.067 0.000 0.873 346 K HN 0.291 nan 8.250 nan 0.000 0.539 347 R N 1.974 122.531 120.500 0.096 0.000 2.357 347 R HA 0.240 4.598 4.340 0.031 0.000 0.296 347 R C -0.165 176.189 176.300 0.089 0.000 1.052 347 R CA -0.305 55.860 56.100 0.108 0.000 0.988 347 R CB 0.548 30.943 30.300 0.158 0.000 1.025 347 R HN 0.064 nan 8.270 nan 0.000 0.469 348 I N 2.877 123.489 120.570 0.071 0.000 2.948 348 I HA -0.107 4.082 4.170 0.031 0.000 0.290 348 I C 0.306 176.471 176.117 0.080 0.000 1.226 348 I CA 0.631 61.969 61.300 0.063 0.000 1.413 348 I CB 0.759 38.782 38.000 0.038 0.000 1.352 348 I HN 0.827 nan 8.210 nan 0.000 0.597 349 S N 4.928 120.675 115.700 0.079 0.000 2.693 349 S HA 0.253 4.742 4.470 0.031 0.000 0.276 349 S C 1.062 175.713 174.600 0.085 0.000 1.192 349 S CA -0.795 57.460 58.200 0.091 0.000 0.994 349 S CB 1.673 64.924 63.200 0.085 0.000 1.012 349 S HN 0.509 nan 8.310 nan 0.000 0.550 350 V N 1.201 121.173 119.914 0.095 0.000 2.252 350 V HA -0.218 3.920 4.120 0.031 0.000 0.249 350 V C 2.270 178.398 176.094 0.056 0.000 1.056 350 V CA 2.471 64.806 62.300 0.059 0.000 1.022 350 V CB -1.145 30.701 31.823 0.038 0.000 0.641 350 V HN 0.858 nan 8.190 nan 0.000 0.445 351 D N -0.123 120.318 120.400 0.068 0.000 2.104 351 D HA -0.166 4.493 4.640 0.031 0.000 0.194 351 D C 1.959 178.307 176.300 0.081 0.000 0.994 351 D CA 1.553 55.595 54.000 0.071 0.000 0.830 351 D CB -0.424 40.417 40.800 0.069 0.000 0.959 351 D HN 0.437 nan 8.370 nan 0.000 0.452 352 D N -0.027 120.422 120.400 0.081 0.000 2.097 352 D HA -0.054 4.605 4.640 0.031 0.000 0.197 352 D C 2.009 178.378 176.300 0.116 0.000 0.984 352 D CA 1.370 55.424 54.000 0.091 0.000 0.826 352 D CB -0.420 40.429 40.800 0.081 0.000 0.973 352 D HN 0.137 nan 8.370 nan 0.000 0.460 353 A N 0.449 123.326 122.820 0.096 0.000 1.940 353 A HA -0.152 4.186 4.320 0.031 0.000 0.219 353 A C 2.300 179.972 177.584 0.147 0.000 1.176 353 A CA 1.042 53.136 52.037 0.096 0.000 0.631 353 A CB -0.805 18.223 19.000 0.046 0.000 0.814 353 A HN 0.253 nan 8.150 nan 0.000 0.446 354 L N -0.878 120.423 121.223 0.130 0.000 2.275 354 L HA -0.137 4.221 4.340 0.031 0.000 0.215 354 L C 2.221 179.205 176.870 0.191 0.000 1.119 354 L CA 0.702 55.645 54.840 0.171 0.000 0.790 354 L CB -0.244 41.895 42.059 0.133 0.000 0.919 354 L HN 0.338 nan 8.230 nan 0.000 0.443 355 Q N -1.390 118.502 119.800 0.153 0.000 2.403 355 Q HA 0.029 4.388 4.340 0.031 0.000 0.203 355 Q C 0.572 176.641 176.000 0.115 0.000 0.932 355 Q CA 0.288 56.162 55.803 0.118 0.000 0.945 355 Q CB -0.264 28.523 28.738 0.083 0.000 1.045 355 Q HN 0.421 nan 8.270 nan 0.000 0.511 356 H N 1.706 120.819 119.070 0.071 0.000 2.848 356 H HA 0.007 4.581 4.556 0.030 0.000 0.341 356 H C -1.621 173.742 175.328 0.058 0.000 1.060 356 H CA -1.389 54.696 56.048 0.060 0.000 1.444 356 H CB 1.463 31.269 29.762 0.073 0.000 1.446 356 H HN -0.160 nan 8.280 nan 0.000 0.583 357 P HA -0.219 nan 4.420 nan 0.000 0.216 357 P C 1.152 178.471 177.300 0.032 0.000 1.154 357 P CA 1.385 64.387 63.100 -0.164 0.000 0.865 357 P CB -0.213 31.319 31.700 -0.280 0.000 0.789 358 Y N -0.537 119.857 120.300 0.157 0.000 2.333 358 Y HA -0.151 4.418 4.550 0.031 0.000 0.290 358 Y C 1.862 177.857 175.900 0.158 0.000 1.144 358 Y CA 1.331 59.526 58.100 0.158 0.000 1.228 358 Y CB -0.269 38.321 38.460 0.217 0.000 0.985 358 Y HN -0.129 nan 8.280 nan 0.000 0.542 359 I N -0.311 120.413 120.570 0.256 0.000 3.445 359 I HA -0.083 4.106 4.170 0.031 0.000 0.288 359 I C 1.581 177.805 176.117 0.179 0.000 1.198 359 I CA 0.793 62.252 61.300 0.266 0.000 1.417 359 I CB -1.280 36.926 38.000 0.344 0.000 1.205 359 I HN 0.317 nan 8.210 nan 0.000 0.448 360 N N 1.537 120.288 118.700 0.084 0.000 2.571 360 N HA -0.111 4.647 4.740 0.031 0.000 0.189 360 N C 1.419 176.816 175.510 -0.188 0.000 1.154 360 N CA 0.498 53.560 53.050 0.020 0.000 0.907 360 N CB -0.953 37.545 38.487 0.018 0.000 0.977 360 N HN 0.168 nan 8.380 nan 0.000 0.449 361 V N -0.937 118.775 119.914 -0.337 0.000 3.305 361 V HA 0.023 4.162 4.120 0.031 0.000 0.269 361 V C 0.308 175.825 176.094 -0.962 0.000 1.157 361 V CA 0.736 62.654 62.300 -0.637 0.000 1.157 361 V CB -0.779 30.636 31.823 -0.681 0.000 0.772 361 V HN 0.442 nan 8.190 nan 0.000 0.498 362 W N -0.898 120.080 121.300 -0.537 0.000 3.239 362 W HA 0.436 5.114 4.660 0.030 0.000 0.368 362 W C 0.058 176.287 176.519 -0.485 0.000 1.154 362 W CA -0.461 56.490 57.345 -0.656 0.000 1.860 362 W CB 0.058 28.959 29.460 -0.931 0.000 1.094 362 W HN 0.287 nan 8.180 nan 0.000 0.643 373 P HA 0.548 nan 4.420 nan 0.000 0.297 373 P C -1.069 176.271 177.300 0.067 0.000 1.307 373 P CA -0.656 62.492 63.100 0.080 0.000 0.773 373 P CB 0.760 32.399 31.700 -0.102 0.000 1.265 374 Q N -0.102 119.734 119.800 0.061 0.000 2.399 374 Q HA 0.406 4.764 4.340 0.031 0.000 0.276 374 Q C -0.764 175.276 176.000 0.068 0.000 1.098 374 Q CA -0.863 54.977 55.803 0.062 0.000 0.827 374 Q CB 1.589 30.365 28.738 0.063 0.000 1.386 374 Q HN 0.393 nan 8.270 nan 0.000 0.443 375 I N 3.354 123.960 120.570 0.059 0.000 2.576 375 I HA -0.089 4.099 4.170 0.031 0.000 0.288 375 I C -0.108 176.064 176.117 0.091 0.000 1.126 375 I CA 0.134 61.476 61.300 0.070 0.000 1.362 375 I CB -0.235 37.791 38.000 0.044 0.000 1.419 375 I HN 0.463 nan 8.210 nan 0.000 0.533 376 Y N 6.922 127.217 120.300 -0.008 0.000 2.650 376 Y HA -0.058 4.511 4.550 0.031 0.000 0.331 376 Y C 0.580 176.480 175.900 -0.000 0.000 1.165 376 Y CA -0.348 57.745 58.100 -0.011 0.000 1.473 376 Y CB 0.147 38.601 38.460 -0.011 0.000 1.224 376 Y HN 0.503 nan 8.280 nan 0.000 0.533 377 D N 5.669 125.811 120.400 -0.430 0.000 2.346 377 D HA 0.037 4.695 4.640 0.031 0.000 0.260 377 D C 0.467 176.453 176.300 -0.524 0.000 1.252 377 D CA 0.285 54.076 54.000 -0.348 0.000 0.895 377 D CB 0.823 41.480 40.800 -0.237 0.000 1.097 377 D HN 0.678 nan 8.370 nan 0.000 0.489 378 K N 2.281 122.563 120.400 -0.198 0.000 2.296 378 K HA -0.062 4.277 4.320 0.031 0.000 0.200 378 K C 1.650 178.236 176.600 -0.024 0.000 1.048 378 K CA 0.501 56.761 56.287 -0.046 0.000 0.966 378 K CB 0.253 32.808 32.500 0.092 0.000 0.754 378 K HN 0.565 nan 8.250 nan 0.000 0.466 379 Q N 0.541 120.319 119.800 -0.037 0.000 2.368 379 Q HA -0.155 4.204 4.340 0.031 0.000 0.210 379 Q C 1.777 177.813 176.000 0.059 0.000 0.982 379 Q CA 0.654 56.463 55.803 0.010 0.000 0.884 379 Q CB -0.149 28.597 28.738 0.013 0.000 0.933 379 Q HN 0.164 nan 8.270 nan 0.000 0.460 380 L N 1.248 122.468 121.223 -0.004 0.000 2.129 380 L HA -0.213 4.146 4.340 0.031 0.000 0.212 380 L C 1.160 178.127 176.870 0.161 0.000 1.087 380 L CA 1.883 56.761 54.840 0.063 0.000 0.757 380 L CB -0.237 41.699 42.059 -0.204 0.000 0.896 380 L HN 0.159 nan 8.230 nan 0.000 0.434 381 D N -2.299 118.181 120.400 0.134 0.000 2.463 381 D HA -0.023 4.635 4.640 0.031 0.000 0.237 381 D C 1.980 178.356 176.300 0.125 0.000 1.013 381 D CA 0.231 54.327 54.000 0.161 0.000 0.910 381 D CB 0.074 40.987 40.800 0.188 0.000 1.080 381 D HN 0.193 nan 8.370 nan 0.000 0.498 382 E N 1.521 121.774 120.200 0.087 0.000 1.998 382 E HA -0.061 4.307 4.350 0.031 0.000 0.196 382 E C 0.768 177.377 176.600 0.015 0.000 1.003 382 E CA 0.689 57.115 56.400 0.045 0.000 0.829 382 E CB -0.339 29.374 29.700 0.021 0.000 0.777 382 E HN 0.209 nan 8.360 nan 0.000 0.460 383 R N 2.005 122.488 120.500 -0.029 0.000 2.480 383 R HA 0.034 4.393 4.340 0.031 0.000 0.303 383 R C 0.649 176.785 176.300 -0.274 0.000 0.985 383 R CA 0.309 56.288 56.100 -0.202 0.000 1.051 383 R CB 0.225 30.360 30.300 -0.275 0.000 0.935 383 R HN 0.259 nan 8.270 nan 0.000 0.410 384 E N 1.966 121.977 120.200 -0.315 0.000 2.227 384 E HA 0.237 4.605 4.350 0.031 0.000 0.268 384 E C -0.876 175.357 176.600 -0.611 0.000 0.990 384 E CA -0.588 55.698 56.400 -0.191 0.000 0.856 384 E CB 0.973 30.676 29.700 0.004 0.000 1.159 384 E HN 0.528 nan 8.360 nan 0.000 0.401 385 H N -0.809 118.112 119.070 -0.248 0.000 2.977 385 H HA 0.237 4.811 4.556 0.031 0.000 0.350 385 H C -0.541 174.624 175.328 -0.271 0.000 1.238 385 H CA -0.732 54.966 56.048 -0.584 0.000 1.124 385 H CB 1.689 30.566 29.762 -1.475 0.000 1.866 385 H HN 0.569 nan 8.280 nan 0.000 0.550 386 T N -1.177 113.330 114.554 -0.079 0.000 2.860 386 T HA 0.143 4.511 4.350 0.031 0.000 0.299 386 T C 1.427 176.190 174.700 0.106 0.000 1.045 386 T CA -0.437 61.675 62.100 0.021 0.000 1.071 386 T CB 0.510 69.365 68.868 -0.020 0.000 0.985 386 T HN 0.505 nan 8.240 nan 0.000 0.537 387 I N 0.706 121.391 120.570 0.192 0.000 2.286 387 I HA -0.123 4.065 4.170 0.031 0.000 0.248 387 I C 2.628 178.828 176.117 0.138 0.000 1.115 387 I CA 1.169 62.633 61.300 0.274 0.000 1.392 387 I CB -0.262 37.868 38.000 0.216 0.000 1.065 387 I HN 0.692 nan 8.210 nan 0.000 0.418 388 E N 0.354 120.570 120.200 0.026 0.000 2.110 388 E HA -0.257 4.111 4.350 0.031 0.000 0.193 388 E C 1.960 178.503 176.600 -0.095 0.000 0.988 388 E CA 1.124 57.490 56.400 -0.058 0.000 0.804 388 E CB -0.154 29.510 29.700 -0.060 0.000 0.745 388 E HN 0.405 nan 8.360 nan 0.000 0.458 389 E N -0.147 119.974 120.200 -0.132 0.000 2.112 389 E HA -0.101 4.267 4.350 0.031 0.000 0.190 389 E C 1.839 178.267 176.600 -0.287 0.000 0.979 389 E CA 0.780 57.021 56.400 -0.265 0.000 0.814 389 E CB -0.361 29.102 29.700 -0.396 0.000 0.762 389 E HN 0.278 nan 8.360 nan 0.000 0.460 390 W N 1.273 122.482 121.300 -0.150 0.000 2.335 390 W HA -0.163 4.515 4.660 0.030 0.000 0.311 390 W C 2.447 178.925 176.519 -0.068 0.000 1.213 390 W CA 1.407 58.680 57.345 -0.119 0.000 1.274 390 W CB -0.137 29.336 29.460 0.021 0.000 1.148 390 W HN 0.070 nan 8.180 nan 0.000 0.498 391 K N 0.830 121.312 120.400 0.137 0.000 2.063 391 K HA -0.274 4.064 4.320 0.031 0.000 0.208 391 K C 1.909 178.577 176.600 0.114 0.000 1.048 391 K CA 1.982 58.261 56.287 -0.012 0.000 0.928 391 K CB -0.301 31.923 32.500 -0.460 0.000 0.713 391 K HN 0.157 nan 8.250 nan 0.000 0.442 392 E N 0.318 120.519 120.200 0.003 0.000 2.152 392 E HA -0.114 4.255 4.350 0.031 0.000 0.192 392 E C 2.048 178.667 176.600 0.031 0.000 0.983 392 E CA 0.441 56.844 56.400 0.004 0.000 0.818 392 E CB 0.086 29.742 29.700 -0.074 0.000 0.758 392 E HN 0.294 nan 8.360 nan 0.000 0.467 393 L N 0.589 121.791 121.223 -0.036 0.000 2.027 393 L HA -0.169 4.189 4.340 0.031 0.000 0.206 393 L C 2.441 179.422 176.870 0.186 0.000 1.074 393 L CA 0.979 55.791 54.840 -0.048 0.000 0.745 393 L CB -0.323 41.506 42.059 -0.383 0.000 0.898 393 L HN 0.262 nan 8.230 nan 0.000 0.433 394 I N -1.423 119.323 120.570 0.293 0.000 2.179 394 I HA -0.355 3.833 4.170 0.031 0.000 0.242 394 I C 2.572 178.834 176.117 0.242 0.000 1.088 394 I CA 1.488 63.031 61.300 0.405 0.000 1.357 394 I CB -0.492 37.809 38.000 0.503 0.000 1.051 394 I HN 0.198 nan 8.210 nan 0.000 0.409 395 Y N 1.948 122.236 120.300 -0.019 0.000 2.165 395 Y HA -0.296 4.272 4.550 0.030 0.000 0.286 395 Y C 2.578 178.331 175.900 -0.245 0.000 1.155 395 Y CA 1.785 59.586 58.100 -0.498 0.000 1.164 395 Y CB -0.245 37.850 38.460 -0.608 0.000 0.978 395 Y HN -0.024 nan 8.280 nan 0.000 0.513 396 K N -0.320 120.044 120.400 -0.061 0.000 2.097 396 K HA -0.221 4.118 4.320 0.031 0.000 0.206 396 K C 2.047 178.598 176.600 -0.082 0.000 1.049 396 K CA 1.597 57.832 56.287 -0.086 0.000 0.933 396 K CB -0.098 32.410 32.500 0.014 0.000 0.717 396 K HN 0.195 nan 8.250 nan 0.000 0.442 397 E N -0.026 120.178 120.200 0.006 0.000 2.107 397 E HA -0.097 4.271 4.350 0.031 0.000 0.191 397 E C 1.644 178.221 176.600 -0.038 0.000 0.982 397 E CA 0.793 57.205 56.400 0.021 0.000 0.809 397 E CB 0.093 29.853 29.700 0.099 0.000 0.756 397 E HN 0.035 nan 8.360 nan 0.000 0.459 398 V N 0.512 120.375 119.914 -0.086 0.000 2.515 398 V HA -0.207 3.931 4.120 0.031 0.000 0.250 398 V C 2.036 178.038 176.094 -0.152 0.000 1.058 398 V CA 1.355 63.597 62.300 -0.096 0.000 1.064 398 V CB -0.375 31.386 31.823 -0.103 0.000 0.675 398 V HN 0.356 nan 8.190 nan 0.000 0.461 399 M N -0.509 118.919 119.600 -0.286 0.000 2.447 399 M HA 0.097 4.595 4.480 0.031 0.000 0.264 399 M C 0.535 176.763 176.300 -0.120 0.000 1.095 399 M CA 0.679 55.823 55.300 -0.261 0.000 1.125 399 M CB -0.826 31.519 32.600 -0.424 0.000 1.389 399 M HN 0.288 nan 8.290 nan 0.000 0.459 400 N N 1.689 120.336 118.700 -0.087 0.000 3.034 400 N HA 0.159 4.917 4.740 0.031 0.000 0.265 400 N C -0.265 175.236 175.510 -0.015 0.000 1.166 400 N CA 0.085 53.111 53.050 -0.040 0.000 1.081 400 N CB 0.394 38.863 38.487 -0.030 0.000 1.378 400 N HN 0.044 nan 8.380 nan 0.000 0.520 401 S N 0.000 115.699 115.700 -0.001 0.000 2.498 401 S HA 0.000 4.488 4.470 0.031 0.000 0.327 401 S CA 0.000 58.216 58.200 0.026 0.000 1.107 401 S CB 0.000 63.226 63.200 0.043 0.000 0.593 401 S HN 0.000 nan 8.310 nan 0.000 0.517