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 2psz_1_A DATA FIRST_RESID 34 DATA SEQUENCE TVTEPVGSYA RAERPQDFEG FVWRLDNDGK EALPRNFRTS ADALRAPEKK DATA SEQUENCE FHLDAAYVPS REGMDALHIS GSSAFTPAQL KNVAAKLREK TAGPIYDVDL DATA SEQUENCE RQESHGYLDG IPVSWYGERD WANLGKSQHE ALADERHRLH AALHKTVYIA DATA SEQUENCE PLGKHKLPEG GEVRRVQKVQ TEQEVAEAAG MRYFRIAATD HVWPTPENID DATA SEQUENCE RFLAFYRTLP QDAWLHFHCE AGVGRTTAFM VMTDMLKNPS VSLKDILYRQ DATA SEQUENCE HEIGGFYYGE FPIKTKDKDS WKTKYYREKI VMIEQFYRYV QENRADGYQT DATA SEQUENCE PWSVWLKSHP AKA 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 34 T HA 0.000 nan 4.350 nan 0.000 0.228 34 T C 0.000 174.699 174.700 -0.002 0.000 1.109 34 T CA 0.000 62.096 62.100 -0.007 0.000 1.349 34 T CB 0.000 68.864 68.868 -0.006 0.000 0.612 35 V N 2.050 121.964 119.914 -0.001 0.000 2.427 35 V HA 0.340 4.450 4.120 -0.017 0.000 0.286 35 V C 1.345 177.448 176.094 0.015 0.000 1.034 35 V CA -0.258 62.047 62.300 0.009 0.000 0.893 35 V CB 1.286 33.116 31.823 0.011 0.000 0.982 35 V HN 1.154 nan 8.190 nan 0.000 0.452 36 T N 2.426 116.992 114.554 0.021 0.000 2.770 36 T HA 0.019 4.359 4.350 -0.017 0.000 0.263 36 T C 0.444 175.169 174.700 0.042 0.000 1.039 36 T CA 1.041 63.156 62.100 0.026 0.000 1.142 36 T CB 0.034 68.916 68.868 0.023 0.000 0.868 36 T HN 0.647 nan 8.240 nan 0.000 0.435 37 E N 1.534 121.772 120.200 0.064 0.000 2.260 37 E HA 0.345 4.684 4.350 -0.017 0.000 0.266 37 E C -2.621 174.060 176.600 0.135 0.000 0.887 37 E CA -2.070 54.390 56.400 0.101 0.000 0.777 37 E CB 2.036 31.820 29.700 0.141 0.000 1.205 37 E HN 0.236 nan 8.360 nan 0.000 0.414 38 P HA 0.194 nan 4.420 nan 0.000 0.276 38 P C 0.121 177.460 177.300 0.066 0.000 1.252 38 P CA -0.551 62.591 63.100 0.071 0.000 0.802 38 P CB 0.821 32.526 31.700 0.009 0.000 1.035 39 V N 0.777 120.693 119.914 0.003 0.000 2.720 39 V HA 0.244 4.354 4.120 -0.017 0.000 0.307 39 V C 1.815 177.777 176.094 -0.220 0.000 1.071 39 V CA 1.819 63.983 62.300 -0.225 0.000 1.199 39 V CB -0.500 31.232 31.823 -0.152 0.000 0.900 39 V HN 1.129 nan 8.190 nan 0.000 0.494 40 G N 3.904 112.495 108.800 -0.348 0.000 2.213 40 G HA2 -0.230 3.720 3.960 -0.017 0.000 0.236 40 G HA3 -0.230 3.720 3.960 -0.017 0.000 0.236 40 G C 0.585 175.546 174.900 0.103 0.000 0.991 40 G CA 0.247 45.321 45.100 -0.043 0.000 0.629 40 G HN 0.808 nan 8.290 nan 0.000 0.517 41 S N 0.209 115.934 115.700 0.042 0.000 2.855 41 S HA 0.390 4.850 4.470 -0.017 0.000 0.249 41 S C 1.250 175.992 174.600 0.238 0.000 1.033 41 S CA -0.248 58.031 58.200 0.131 0.000 1.038 41 S CB 0.080 63.342 63.200 0.102 0.000 0.960 41 S HN 0.348 nan 8.310 nan 0.000 0.548 42 Y N 2.260 122.653 120.300 0.155 0.000 2.151 42 Y HA -0.203 4.336 4.550 -0.018 0.000 0.284 42 Y C 2.646 178.677 175.900 0.218 0.000 1.166 42 Y CA 0.493 58.689 58.100 0.160 0.000 1.163 42 Y CB -1.238 37.297 38.460 0.125 0.000 0.974 42 Y HN 0.448 nan 8.280 nan 0.000 0.511 43 A N 0.227 123.299 122.820 0.421 0.000 2.076 43 A HA -0.233 4.077 4.320 -0.017 0.000 0.220 43 A C 2.323 179.895 177.584 -0.021 0.000 1.160 43 A CA 1.449 53.546 52.037 0.100 0.000 0.653 43 A CB -0.667 18.193 19.000 -0.235 0.000 0.801 43 A HN 0.447 nan 8.150 nan 0.000 0.455 44 R N -0.707 119.822 120.500 0.048 0.000 2.241 44 R HA -0.056 4.274 4.340 -0.017 0.000 0.224 44 R C 2.078 178.405 176.300 0.044 0.000 1.101 44 R CA 0.911 57.023 56.100 0.021 0.000 0.995 44 R CB -0.321 30.007 30.300 0.046 0.000 0.870 44 R HN 0.526 nan 8.270 nan 0.000 0.463 45 A N 0.876 123.748 122.820 0.086 0.000 2.123 45 A HA -0.007 4.303 4.320 -0.017 0.000 0.214 45 A C 0.440 178.087 177.584 0.105 0.000 1.152 45 A CA 0.308 52.397 52.037 0.086 0.000 0.728 45 A CB 0.157 19.208 19.000 0.084 0.000 0.814 45 A HN 0.090 nan 8.150 nan 0.000 0.464 46 E N 0.788 121.053 120.200 0.108 0.000 2.366 46 E HA 0.186 4.526 4.350 -0.017 0.000 0.266 46 E C -0.497 176.209 176.600 0.177 0.000 1.051 46 E CA -0.199 56.311 56.400 0.183 0.000 0.884 46 E CB 0.560 30.340 29.700 0.133 0.000 1.006 46 E HN 0.326 nan 8.360 nan 0.000 0.417 47 R N 3.141 123.814 120.500 0.287 0.000 2.196 47 R HA 0.154 4.484 4.340 -0.017 0.000 0.340 47 R C -1.758 174.731 176.300 0.316 0.000 1.043 47 R CA -1.656 54.573 56.100 0.215 0.000 0.883 47 R CB 0.426 30.807 30.300 0.135 0.000 1.078 47 R HN 0.228 nan 8.270 nan 0.000 0.462 48 P HA -0.264 nan 4.420 nan 0.000 0.216 48 P C 1.235 178.669 177.300 0.224 0.000 1.153 48 P CA 1.200 64.436 63.100 0.226 0.000 0.858 48 P CB 0.193 31.952 31.700 0.098 0.000 0.789 49 Q N -0.701 119.173 119.800 0.122 0.000 2.368 49 Q HA -0.178 4.151 4.340 -0.017 0.000 0.210 49 Q C 0.458 176.451 176.000 -0.011 0.000 0.982 49 Q CA 1.515 57.353 55.803 0.058 0.000 0.884 49 Q CB -0.977 27.779 28.738 0.029 0.000 0.933 49 Q HN 0.283 nan 8.270 nan 0.000 0.460 50 D N -0.391 119.963 120.400 -0.076 0.000 2.339 50 D HA 0.110 4.740 4.640 -0.017 0.000 0.217 50 D C -0.286 175.584 176.300 -0.716 0.000 1.050 50 D CA 0.213 53.956 54.000 -0.428 0.000 0.856 50 D CB 0.074 40.487 40.800 -0.644 0.000 0.922 50 D HN 0.281 nan 8.370 nan 0.000 0.518 51 F N 0.780 120.738 119.950 0.014 0.000 2.810 51 F HA 0.227 4.744 4.527 -0.017 0.000 0.353 51 F C 0.522 176.310 175.800 -0.020 0.000 1.227 51 F CA -0.743 57.251 58.000 -0.011 0.000 1.210 51 F CB 0.200 39.237 39.000 0.062 0.000 1.039 51 F HN -0.344 nan 8.300 nan 0.000 0.509 52 E N 1.027 121.293 120.200 0.111 0.000 2.415 52 E HA 0.257 4.597 4.350 -0.017 0.000 0.262 52 E C 0.869 177.470 176.600 0.002 0.000 1.038 52 E CA -0.124 56.328 56.400 0.086 0.000 0.921 52 E CB 0.805 30.564 29.700 0.098 0.000 0.950 52 E HN 0.372 nan 8.360 nan 0.000 0.438 53 G N 1.165 109.880 108.800 -0.141 0.000 2.491 53 G HA2 0.179 4.129 3.960 -0.017 0.000 0.238 53 G HA3 0.179 4.129 3.960 -0.017 0.000 0.238 53 G C -0.065 174.379 174.900 -0.760 0.000 1.277 53 G CA -0.195 44.417 45.100 -0.814 0.000 0.851 53 G HN 0.628 nan 8.290 nan 0.000 0.573 54 F N -0.551 118.693 119.950 -1.177 0.000 3.031 54 F HA 0.547 5.063 4.527 -0.018 0.000 0.365 54 F C -0.476 174.891 175.800 -0.721 0.000 1.128 54 F CA -0.749 56.837 58.000 -0.689 0.000 1.068 54 F CB 0.055 38.895 39.000 -0.267 0.000 1.280 54 F HN 0.592 nan 8.300 nan 0.000 0.529 55 V N 0.194 119.237 119.914 -1.450 0.000 3.077 55 V HA 0.361 4.471 4.120 -0.017 0.000 0.299 55 V C -1.900 173.923 176.094 -0.452 0.000 1.276 55 V CA -1.108 60.857 62.300 -0.558 0.000 0.993 55 V CB 1.803 33.509 31.823 -0.194 0.000 1.076 55 V HN 0.279 nan 8.190 nan 0.000 0.434 56 W N 5.775 127.136 121.300 0.102 0.000 2.507 56 W HA 0.482 5.131 4.660 -0.018 0.000 0.334 56 W C 0.813 177.277 176.519 -0.091 0.000 1.165 56 W CA -0.130 57.288 57.345 0.122 0.000 1.460 56 W CB 0.468 30.014 29.460 0.143 0.000 1.404 56 W HN 0.500 nan 8.180 nan 0.000 0.435 57 R N 3.855 124.425 120.500 0.117 0.000 2.390 57 R HA 0.233 4.562 4.340 -0.017 0.000 0.291 57 R C -0.358 175.940 176.300 -0.004 0.000 1.070 57 R CA -0.930 55.142 56.100 -0.046 0.000 1.014 57 R CB 0.648 30.859 30.300 -0.150 0.000 1.007 57 R HN 0.452 nan 8.270 nan 0.000 0.466 58 L N 5.013 126.198 121.223 -0.064 0.000 2.433 58 L HA 0.081 4.411 4.340 -0.017 0.000 0.275 58 L C 0.133 176.968 176.870 -0.059 0.000 1.128 58 L CA 0.616 55.423 54.840 -0.055 0.000 0.875 58 L CB 0.836 42.858 42.059 -0.061 0.000 1.171 58 L HN 0.712 nan 8.230 nan 0.000 0.463 59 D N 3.030 123.395 120.400 -0.060 0.000 2.289 59 D HA 0.031 4.661 4.640 -0.017 0.000 0.207 59 D C 0.134 176.402 176.300 -0.053 0.000 0.966 59 D CA 0.825 54.782 54.000 -0.071 0.000 0.868 59 D CB 0.148 40.879 40.800 -0.115 0.000 0.943 59 D HN 0.550 nan 8.370 nan 0.000 0.514 60 N N 0.301 118.981 118.700 -0.032 0.000 2.635 60 N HA -0.048 4.682 4.740 -0.017 0.000 0.260 60 N C -0.866 174.650 175.510 0.011 0.000 1.078 60 N CA -0.197 52.853 53.050 0.001 0.000 1.012 60 N CB 1.788 40.291 38.487 0.027 0.000 1.677 60 N HN -0.261 nan 8.380 nan 0.000 0.514 61 D N 1.606 122.015 120.400 0.014 0.000 2.363 61 D HA 0.130 4.760 4.640 -0.017 0.000 0.220 61 D C 1.213 177.527 176.300 0.024 0.000 0.994 61 D CA 1.045 55.053 54.000 0.014 0.000 0.890 61 D CB -0.328 40.478 40.800 0.010 0.000 0.906 61 D HN 0.874 nan 8.370 nan 0.000 0.530 62 G N 0.550 109.372 108.800 0.036 0.000 2.168 62 G HA2 -0.418 3.532 3.960 -0.017 0.000 0.257 62 G HA3 -0.418 3.532 3.960 -0.017 0.000 0.257 62 G C 0.997 175.913 174.900 0.027 0.000 0.997 62 G CA 0.656 45.781 45.100 0.041 0.000 0.708 62 G HN 0.470 nan 8.290 nan 0.000 0.520 63 K N -0.407 120.007 120.400 0.024 0.000 2.228 63 K HA 0.068 4.378 4.320 -0.017 0.000 0.202 63 K C 1.010 177.619 176.600 0.016 0.000 1.051 63 K CA 0.687 56.985 56.287 0.018 0.000 0.960 63 K CB 0.090 32.600 32.500 0.017 0.000 0.743 63 K HN 0.467 nan 8.250 nan 0.000 0.458 64 E N -0.308 119.905 120.200 0.021 0.000 2.250 64 E HA 0.184 4.524 4.350 -0.017 0.000 0.269 64 E C 0.538 177.139 176.600 0.003 0.000 1.018 64 E CA -0.138 56.272 56.400 0.016 0.000 0.873 64 E CB 1.539 31.256 29.700 0.028 0.000 1.134 64 E HN 0.026 nan 8.360 nan 0.000 0.403 65 A N 2.093 124.905 122.820 -0.014 0.000 1.969 65 A HA 0.004 4.313 4.320 -0.017 0.000 0.218 65 A C 0.914 178.457 177.584 -0.069 0.000 1.169 65 A CA 1.055 53.067 52.037 -0.041 0.000 0.635 65 A CB -0.005 18.964 19.000 -0.051 0.000 0.810 65 A HN 0.445 nan 8.150 nan 0.000 0.445 66 L N -0.651 120.539 121.223 -0.055 0.000 2.309 66 L HA 0.409 4.739 4.340 -0.017 0.000 0.261 66 L C -2.382 174.501 176.870 0.020 0.000 1.021 66 L CA -2.653 52.133 54.840 -0.091 0.000 0.823 66 L CB 2.245 44.198 42.059 -0.176 0.000 1.366 66 L HN -0.035 nan 8.230 nan 0.000 0.423 67 P HA 0.135 nan 4.420 nan 0.000 0.273 67 P C -1.014 176.407 177.300 0.203 0.000 1.250 67 P CA -0.524 62.690 63.100 0.189 0.000 0.793 67 P CB 0.577 32.478 31.700 0.335 0.000 1.011 68 R N 0.896 121.509 120.500 0.189 0.000 2.615 68 R HA 0.129 4.459 4.340 -0.017 0.000 0.270 68 R C 0.839 177.278 176.300 0.231 0.000 1.081 68 R CA -0.287 55.920 56.100 0.178 0.000 1.154 68 R CB -0.691 29.687 30.300 0.130 0.000 1.063 68 R HN 0.578 nan 8.270 nan 0.000 0.519 69 N N 0.274 119.097 118.700 0.206 0.000 2.714 69 N HA -0.254 4.476 4.740 -0.017 0.000 0.250 69 N C -0.494 175.169 175.510 0.255 0.000 1.117 69 N CA 0.708 53.877 53.050 0.199 0.000 0.719 69 N CB -1.281 37.309 38.487 0.172 0.000 1.081 69 N HN 0.451 nan 8.380 nan 0.000 0.557 70 F N 2.330 122.382 119.950 0.171 0.000 2.538 70 F HA 0.193 4.709 4.527 -0.018 0.000 0.371 70 F C 1.084 176.999 175.800 0.192 0.000 1.087 70 F CA -0.069 58.059 58.000 0.212 0.000 1.250 70 F CB 0.495 39.600 39.000 0.176 0.000 1.110 70 F HN 0.127 nan 8.300 nan 0.000 0.570 71 R N 3.074 123.223 120.500 -0.585 0.000 2.663 71 R HA 0.647 4.977 4.340 -0.017 0.000 0.267 71 R C -1.588 174.487 176.300 -0.374 0.000 1.038 71 R CA -0.827 55.045 56.100 -0.379 0.000 0.886 71 R CB 1.439 31.687 30.300 -0.088 0.000 1.249 71 R HN 0.635 nan 8.270 nan 0.000 0.463 72 T N -2.177 112.297 114.554 -0.133 0.000 2.901 72 T HA 0.265 4.605 4.350 -0.017 0.000 0.293 72 T C 0.868 175.640 174.700 0.120 0.000 1.084 72 T CA -0.305 61.860 62.100 0.110 0.000 1.008 72 T CB 1.790 70.864 68.868 0.345 0.000 1.170 72 T HN 0.656 nan 8.240 nan 0.000 0.509 73 S N 0.229 116.001 115.700 0.121 0.000 2.547 73 S HA 0.122 4.582 4.470 -0.017 0.000 0.235 73 S C 1.828 176.489 174.600 0.103 0.000 0.980 73 S CA 0.268 58.505 58.200 0.063 0.000 0.941 73 S CB -0.627 62.558 63.200 -0.024 0.000 0.763 73 S HN 1.062 nan 8.310 nan 0.000 0.532 74 A N 0.899 123.830 122.820 0.185 0.000 2.275 74 A HA 0.257 4.566 4.320 -0.017 0.000 0.212 74 A C 0.175 177.834 177.584 0.125 0.000 1.201 74 A CA -0.252 51.891 52.037 0.175 0.000 0.843 74 A CB -0.079 19.074 19.000 0.255 0.000 0.873 74 A HN 0.390 nan 8.150 nan 0.000 0.492 75 D N 0.707 121.170 120.400 0.106 0.000 2.357 75 D HA 0.453 5.083 4.640 -0.017 0.000 0.242 75 D C 0.486 176.820 176.300 0.056 0.000 1.153 75 D CA 0.455 54.501 54.000 0.077 0.000 0.918 75 D CB 0.897 41.731 40.800 0.058 0.000 1.181 75 D HN 0.285 nan 8.370 nan 0.000 0.435 76 A N 1.329 124.177 122.820 0.047 0.000 2.407 76 A HA 0.353 4.662 4.320 -0.017 0.000 0.248 76 A C 0.229 177.827 177.584 0.024 0.000 1.082 76 A CA -0.456 51.601 52.037 0.035 0.000 0.785 76 A CB 0.061 19.080 19.000 0.031 0.000 1.020 76 A HN 0.528 nan 8.150 nan 0.000 0.489 77 L N 1.938 123.173 121.223 0.020 0.000 2.397 77 L HA 0.377 4.707 4.340 -0.017 0.000 0.271 77 L C 0.840 177.713 176.870 0.006 0.000 1.148 77 L CA -0.019 54.830 54.840 0.014 0.000 0.825 77 L CB 0.435 42.511 42.059 0.028 0.000 1.117 77 L HN 0.817 nan 8.230 nan 0.000 0.456 78 R N 1.147 121.639 120.500 -0.014 0.000 2.943 78 R HA 0.699 5.028 4.340 -0.017 0.000 0.246 78 R C -0.506 175.783 176.300 -0.017 0.000 1.201 78 R CA -0.985 55.105 56.100 -0.017 0.000 1.056 78 R CB 1.287 31.569 30.300 -0.029 0.000 1.243 78 R HN 0.710 nan 8.270 nan 0.000 0.498 79 A N 2.475 125.291 122.820 -0.007 0.000 2.498 79 A HA 0.233 4.543 4.320 -0.017 0.000 0.239 79 A C -1.903 175.680 177.584 -0.002 0.000 1.068 79 A CA -0.820 51.223 52.037 0.010 0.000 0.766 79 A CB -0.491 18.515 19.000 0.010 0.000 1.003 79 A HN 0.419 nan 8.150 nan 0.000 0.497 80 P HA 0.176 nan 4.420 nan 0.000 0.274 80 P C -0.574 176.823 177.300 0.160 0.000 1.231 80 P CA -0.284 62.892 63.100 0.128 0.000 0.790 80 P CB 0.575 32.324 31.700 0.082 0.000 0.951 81 E N 1.456 121.881 120.200 0.374 0.000 2.384 81 E HA -0.006 4.334 4.350 -0.017 0.000 0.266 81 E C 1.228 177.832 176.600 0.007 0.000 1.012 81 E CA -0.471 56.031 56.400 0.169 0.000 0.901 81 E CB 0.499 30.338 29.700 0.232 0.000 0.967 81 E HN 0.268 nan 8.360 nan 0.000 0.435 82 K N 3.101 123.450 120.400 -0.085 0.000 2.074 82 K HA -0.223 4.087 4.320 -0.017 0.000 0.209 82 K C 1.779 178.223 176.600 -0.259 0.000 1.048 82 K CA 1.582 57.765 56.287 -0.174 0.000 0.926 82 K CB -0.282 32.122 32.500 -0.161 0.000 0.713 82 K HN 0.527 nan 8.250 nan 0.000 0.444 83 K N -0.271 119.951 120.400 -0.296 0.000 2.281 83 K HA -0.103 4.207 4.320 -0.017 0.000 0.203 83 K C 1.657 178.062 176.600 -0.325 0.000 1.046 83 K CA 1.347 57.432 56.287 -0.336 0.000 0.938 83 K CB -0.376 31.803 32.500 -0.536 0.000 0.737 83 K HN 0.069 nan 8.250 nan 0.000 0.458 84 F N 0.514 120.340 119.950 -0.205 0.000 2.765 84 F HA 0.136 4.647 4.527 -0.026 0.000 0.302 84 F C -0.195 175.551 175.800 -0.090 0.000 1.111 84 F CA -0.349 57.460 58.000 -0.319 0.000 1.359 84 F CB -0.263 38.250 39.000 -0.811 0.000 1.097 84 F HN 0.077 nan 8.300 nan 0.000 0.577 85 H N 0.342 119.361 119.070 -0.084 0.000 2.604 85 H HA -0.157 4.396 4.556 -0.004 0.000 0.321 85 H C -0.133 175.134 175.328 -0.102 0.000 1.132 85 H CA -0.073 55.937 56.048 -0.062 0.000 1.129 85 H CB -1.865 27.888 29.762 -0.015 0.000 1.526 85 H HN 0.220 nan 8.280 nan 0.000 0.415 86 L N -0.546 120.612 121.223 -0.108 0.000 2.440 86 L HA 0.323 4.653 4.340 -0.017 0.000 0.262 86 L C 0.978 177.867 176.870 0.031 0.000 1.072 86 L CA -0.881 53.869 54.840 -0.151 0.000 0.798 86 L CB 0.582 42.334 42.059 -0.513 0.000 1.307 86 L HN 0.152 nan 8.230 nan 0.000 0.475 87 D N 0.194 120.712 120.400 0.196 0.000 2.422 87 D HA 0.255 4.885 4.640 -0.017 0.000 0.227 87 D C 0.633 177.083 176.300 0.249 0.000 1.190 87 D CA -0.187 53.932 54.000 0.197 0.000 0.905 87 D CB 1.603 42.509 40.800 0.177 0.000 1.034 87 D HN 0.552 nan 8.370 nan 0.000 0.507 88 A N 3.555 126.459 122.820 0.140 0.000 2.125 88 A HA 0.006 4.316 4.320 -0.017 0.000 0.219 88 A C 1.959 179.612 177.584 0.115 0.000 1.156 88 A CA 1.486 53.595 52.037 0.120 0.000 0.671 88 A CB -0.180 18.855 19.000 0.058 0.000 0.794 88 A HN 0.587 nan 8.150 nan 0.000 0.459 89 A N -1.875 121.014 122.820 0.114 0.000 2.072 89 A HA 0.209 4.519 4.320 -0.017 0.000 0.216 89 A C 0.852 178.490 177.584 0.089 0.000 1.156 89 A CA -0.027 52.059 52.037 0.081 0.000 0.701 89 A CB -0.403 18.636 19.000 0.066 0.000 0.816 89 A HN 0.496 nan 8.150 nan 0.000 0.458 90 Y N 0.615 120.919 120.300 0.007 0.000 2.620 90 Y HA 0.294 4.831 4.550 -0.023 0.000 0.330 90 Y C -0.153 175.718 175.900 -0.047 0.000 1.186 90 Y CA -0.020 58.039 58.100 -0.069 0.000 1.467 90 Y CB 0.594 38.923 38.460 -0.219 0.000 1.262 90 Y HN -0.074 nan 8.280 nan 0.000 0.550 91 V N 9.780 129.250 119.914 -0.739 0.000 2.277 91 V HA 0.263 4.373 4.120 -0.017 0.000 0.269 91 V C -2.083 173.550 176.094 -0.769 0.000 1.036 91 V CA -1.888 60.097 62.300 -0.525 0.000 0.821 91 V CB 0.573 32.217 31.823 -0.299 0.000 1.052 91 V HN 0.728 nan 8.190 nan 0.000 0.462 92 P HA 0.099 nan 4.420 nan 0.000 0.268 92 P C 0.124 177.342 177.300 -0.136 0.000 1.205 92 P CA 0.254 63.216 63.100 -0.230 0.000 0.771 92 P CB 0.565 32.312 31.700 0.077 0.000 0.858 93 S N 2.317 117.977 115.700 -0.067 0.000 2.562 93 S HA 0.094 4.554 4.470 -0.017 0.000 0.281 93 S C 0.790 175.390 174.600 0.000 0.000 1.333 93 S CA -0.221 57.959 58.200 -0.034 0.000 1.052 93 S CB 0.042 63.241 63.200 -0.001 0.000 0.884 93 S HN 0.299 nan 8.310 nan 0.000 0.506 94 R N 1.328 121.826 120.500 -0.003 0.000 2.468 94 R HA 0.145 4.475 4.340 -0.017 0.000 0.280 94 R C -0.299 176.007 176.300 0.011 0.000 0.963 94 R CA -0.267 55.839 56.100 0.010 0.000 1.083 94 R CB 0.147 30.451 30.300 0.008 0.000 1.200 94 R HN 0.628 nan 8.270 nan 0.000 0.541 95 E N 0.869 121.076 120.200 0.010 0.000 2.606 95 E HA -0.046 4.294 4.350 -0.017 0.000 0.248 95 E C 1.039 177.644 176.600 0.008 0.000 1.005 95 E CA 1.286 57.691 56.400 0.010 0.000 0.946 95 E CB 0.039 29.747 29.700 0.014 0.000 0.928 95 E HN 0.434 nan 8.360 nan 0.000 0.494 96 G N 4.473 113.271 108.800 -0.004 0.000 2.199 96 G HA2 -0.357 3.593 3.960 -0.017 0.000 0.254 96 G HA3 -0.357 3.593 3.960 -0.017 0.000 0.254 96 G C 1.042 175.918 174.900 -0.040 0.000 0.982 96 G CA 0.531 45.619 45.100 -0.021 0.000 0.632 96 G HN 0.541 nan 8.290 nan 0.000 0.529 97 M N 0.055 119.644 119.600 -0.019 0.000 2.175 97 M HA 0.006 4.475 4.480 -0.017 0.000 0.264 97 M C 2.006 178.285 176.300 -0.035 0.000 1.063 97 M CA 1.963 57.251 55.300 -0.020 0.000 1.119 97 M CB -0.349 32.258 32.600 0.013 0.000 1.377 97 M HN 0.103 nan 8.290 nan 0.000 0.415 98 D N 0.613 121.004 120.400 -0.014 0.000 2.178 98 D HA -0.080 4.549 4.640 -0.017 0.000 0.201 98 D C 1.698 177.950 176.300 -0.081 0.000 0.980 98 D CA 1.405 55.416 54.000 0.020 0.000 0.842 98 D CB 0.002 40.830 40.800 0.046 0.000 0.948 98 D HN 0.352 nan 8.370 nan 0.000 0.472 99 A N -0.131 122.554 122.820 -0.225 0.000 2.267 99 A HA 0.094 4.404 4.320 -0.017 0.000 0.213 99 A C 1.863 178.961 177.584 -0.810 0.000 1.192 99 A CA -0.110 51.594 52.037 -0.554 0.000 0.851 99 A CB -0.134 18.721 19.000 -0.241 0.000 0.881 99 A HN 0.149 nan 8.150 nan 0.000 0.494 100 L N 0.103 121.068 121.223 -0.429 0.000 1.990 100 L HA -0.170 4.160 4.340 -0.017 0.000 0.213 100 L C 0.656 177.313 176.870 -0.355 0.000 1.072 100 L CA 2.554 57.223 54.840 -0.284 0.000 0.755 100 L CB -1.048 40.926 42.059 -0.141 0.000 0.889 100 L HN 0.709 nan 8.230 nan 0.000 0.432 101 H N -1.075 117.743 119.070 -0.421 0.000 2.827 101 H HA -0.115 4.430 4.556 -0.018 0.000 0.330 101 H C -0.213 174.198 175.328 -1.529 0.000 1.236 101 H CA 0.371 55.768 56.048 -1.085 0.000 1.165 101 H CB -1.873 27.623 29.762 -0.443 0.000 1.532 101 H HN 0.557 nan 8.280 nan 0.000 0.434 102 I N -2.085 117.862 120.570 -1.039 0.000 3.074 102 I HA 0.840 5.000 4.170 -0.017 0.000 0.310 102 I C -0.206 175.865 176.117 -0.077 0.000 1.153 102 I CA -0.753 60.220 61.300 -0.546 0.000 0.993 102 I CB 2.746 40.748 38.000 0.004 0.000 1.237 102 I HN 0.154 nan 8.210 nan 0.000 0.443 103 S N 1.435 117.300 115.700 0.275 0.000 2.638 103 S HA 0.977 5.437 4.470 -0.017 0.000 0.274 103 S C -0.580 174.135 174.600 0.193 0.000 1.157 103 S CA -0.405 58.014 58.200 0.366 0.000 0.826 103 S CB 1.487 65.142 63.200 0.758 0.000 1.139 103 S HN 1.352 nan 8.310 nan 0.000 0.474 104 G N -0.331 108.515 108.800 0.078 0.000 2.690 104 G HA2 0.816 4.766 3.960 -0.017 0.000 0.291 104 G HA3 0.816 4.766 3.960 -0.017 0.000 0.291 104 G C -0.907 174.122 174.900 0.214 0.000 1.403 104 G CA -0.194 44.924 45.100 0.030 0.000 0.864 104 G HN 1.874 nan 8.290 nan 0.000 0.480 105 S N -1.319 114.555 115.700 0.290 0.000 2.643 105 S HA 0.736 5.196 4.470 -0.017 0.000 0.266 105 S C -0.010 174.816 174.600 0.377 0.000 1.130 105 S CA 0.245 58.718 58.200 0.455 0.000 0.817 105 S CB 0.807 64.480 63.200 0.788 0.000 1.107 105 S HN 2.080 nan 8.310 nan 0.000 0.471 106 S N 1.442 117.331 115.700 0.315 0.000 2.652 106 S HA 0.791 5.251 4.470 -0.017 0.000 0.267 106 S C 0.886 175.563 174.600 0.129 0.000 1.201 106 S CA -0.289 58.031 58.200 0.200 0.000 0.996 106 S CB -0.108 63.178 63.200 0.143 0.000 1.054 106 S HN 1.955 nan 8.310 nan 0.000 0.561 107 A N 0.121 122.905 122.820 -0.060 0.000 2.366 107 A HA 0.608 4.918 4.320 -0.017 0.000 0.250 107 A C -0.152 177.217 177.584 -0.358 0.000 1.099 107 A CA -0.354 51.404 52.037 -0.464 0.000 0.794 107 A CB -0.703 18.103 19.000 -0.322 0.000 1.056 107 A HN 1.211 nan 8.150 nan 0.000 0.499 108 F N -2.546 117.410 119.950 0.010 0.000 2.686 108 F HA 0.643 5.159 4.527 -0.019 0.000 0.311 108 F C 0.169 176.057 175.800 0.146 0.000 1.128 108 F CA -0.604 57.425 58.000 0.049 0.000 0.946 108 F CB 0.617 39.623 39.000 0.009 0.000 1.336 108 F HN 0.693 nan 8.300 nan 0.000 0.457 109 T N -2.405 112.383 114.554 0.389 0.000 2.816 109 T HA 0.434 4.774 4.350 -0.017 0.000 0.282 109 T C -2.273 172.599 174.700 0.286 0.000 0.993 109 T CA -1.744 60.562 62.100 0.344 0.000 0.994 109 T CB 1.496 70.466 68.868 0.171 0.000 1.025 109 T HN 0.411 nan 8.240 nan 0.000 0.529 110 P HA -0.012 nan 4.420 nan 0.000 0.216 110 P C 1.636 178.891 177.300 -0.075 0.000 1.150 110 P CA 1.437 64.493 63.100 -0.073 0.000 0.837 110 P CB -0.285 31.313 31.700 -0.170 0.000 0.786 111 A N -0.387 122.412 122.820 -0.035 0.000 1.902 111 A HA -0.260 4.050 4.320 -0.017 0.000 0.217 111 A C 2.227 179.761 177.584 -0.084 0.000 1.181 111 A CA 1.596 53.597 52.037 -0.060 0.000 0.623 111 A CB -1.307 17.672 19.000 -0.034 0.000 0.818 111 A HN 0.188 nan 8.150 nan 0.000 0.443 112 Q N -1.171 118.603 119.800 -0.043 0.000 2.084 112 Q HA -0.147 4.183 4.340 -0.017 0.000 0.202 112 Q C 2.047 177.916 176.000 -0.219 0.000 0.978 112 Q CA 1.392 57.150 55.803 -0.076 0.000 0.844 112 Q CB -0.309 28.456 28.738 0.046 0.000 0.898 112 Q HN 0.553 nan 8.270 nan 0.000 0.426 113 L N 1.232 122.269 121.223 -0.310 0.000 2.083 113 L HA -0.176 4.154 4.340 -0.017 0.000 0.209 113 L C 1.857 178.491 176.870 -0.393 0.000 1.083 113 L CA 1.802 56.286 54.840 -0.594 0.000 0.752 113 L CB -0.216 41.376 42.059 -0.779 0.000 0.899 113 L HN 0.013 nan 8.230 nan 0.000 0.433 114 K N -0.670 119.570 120.400 -0.268 0.000 2.097 114 K HA -0.146 4.163 4.320 -0.017 0.000 0.206 114 K C 1.836 178.304 176.600 -0.220 0.000 1.049 114 K CA 1.395 57.553 56.287 -0.214 0.000 0.933 114 K CB -0.217 32.189 32.500 -0.158 0.000 0.717 114 K HN 0.400 nan 8.250 nan 0.000 0.442 115 N N 0.594 119.159 118.700 -0.226 0.000 2.188 115 N HA -0.120 4.610 4.740 -0.017 0.000 0.184 115 N C 1.868 177.186 175.510 -0.321 0.000 1.018 115 N CA 0.843 53.752 53.050 -0.235 0.000 0.858 115 N CB -0.337 38.022 38.487 -0.212 0.000 0.989 115 N HN -0.049 nan 8.380 nan 0.000 0.426 116 V N 1.672 121.340 119.914 -0.410 0.000 2.261 116 V HA -0.194 3.916 4.120 -0.017 0.000 0.246 116 V C 2.460 178.333 176.094 -0.368 0.000 1.047 116 V CA 1.857 63.846 62.300 -0.518 0.000 1.015 116 V CB -1.015 30.446 31.823 -0.603 0.000 0.642 116 V HN 0.286 nan 8.190 nan 0.000 0.446 117 A N -0.067 122.560 122.820 -0.322 0.000 1.908 117 A HA -0.159 4.151 4.320 -0.017 0.000 0.218 117 A C 2.411 179.863 177.584 -0.221 0.000 1.181 117 A CA 2.253 54.140 52.037 -0.250 0.000 0.627 117 A CB -0.808 18.066 19.000 -0.211 0.000 0.818 117 A HN 0.591 nan 8.150 nan 0.000 0.445 118 A N -0.451 122.245 122.820 -0.207 0.000 1.902 118 A HA -0.166 4.144 4.320 -0.017 0.000 0.217 118 A C 2.145 179.624 177.584 -0.174 0.000 1.181 118 A CA 1.994 53.928 52.037 -0.170 0.000 0.623 118 A CB -0.447 18.463 19.000 -0.150 0.000 0.818 118 A HN 0.543 nan 8.150 nan 0.000 0.443 119 K N -0.377 119.906 120.400 -0.196 0.000 2.026 119 K HA -0.042 4.268 4.320 -0.017 0.000 0.208 119 K C 1.853 178.337 176.600 -0.192 0.000 1.048 119 K CA 1.377 57.566 56.287 -0.163 0.000 0.929 119 K CB -0.298 32.097 32.500 -0.174 0.000 0.713 119 K HN 0.491 nan 8.250 nan 0.000 0.439 120 L N 0.337 121.396 121.223 -0.273 0.000 2.141 120 L HA -0.110 4.220 4.340 -0.017 0.000 0.209 120 L C 2.498 179.088 176.870 -0.468 0.000 1.094 120 L CA 0.718 55.247 54.840 -0.518 0.000 0.763 120 L CB -0.340 41.325 42.059 -0.656 0.000 0.908 120 L HN 0.122 nan 8.230 nan 0.000 0.437 121 R N 1.099 121.424 120.500 -0.293 0.000 2.193 121 R HA -0.154 4.176 4.340 -0.017 0.000 0.229 121 R C 1.806 178.003 176.300 -0.171 0.000 1.110 121 R CA 1.308 57.282 56.100 -0.209 0.000 0.988 121 R CB -0.328 29.879 30.300 -0.154 0.000 0.871 121 R HN 0.419 nan 8.270 nan 0.000 0.458 122 E N -0.298 119.803 120.200 -0.166 0.000 2.427 122 E HA -0.079 4.261 4.350 -0.017 0.000 0.196 122 E C 1.098 177.632 176.600 -0.110 0.000 1.028 122 E CA 0.677 57.009 56.400 -0.113 0.000 0.864 122 E CB 0.166 29.815 29.700 -0.086 0.000 0.813 122 E HN 0.341 nan 8.360 nan 0.000 0.514 123 K N -0.096 120.191 120.400 -0.189 0.000 2.354 123 K HA 0.100 4.410 4.320 -0.017 0.000 0.194 123 K C 0.515 177.044 176.600 -0.119 0.000 1.038 123 K CA 0.279 56.474 56.287 -0.153 0.000 1.052 123 K CB 1.144 33.463 32.500 -0.302 0.000 0.861 123 K HN -0.117 nan 8.250 nan 0.000 0.535 124 T N -1.842 112.622 114.554 -0.151 0.000 2.802 124 T HA 0.478 4.818 4.350 -0.017 0.000 0.311 124 T C -1.426 173.232 174.700 -0.070 0.000 1.405 124 T CA -0.444 61.601 62.100 -0.091 0.000 1.016 124 T CB 1.822 70.667 68.868 -0.038 0.000 1.352 124 T HN -0.062 nan 8.240 nan 0.000 0.498 125 A N 1.114 123.912 122.820 -0.037 0.000 2.538 125 A HA 0.699 5.008 4.320 -0.017 0.000 0.269 125 A C 0.910 178.489 177.584 -0.009 0.000 1.231 125 A CA 0.435 52.456 52.037 -0.027 0.000 0.948 125 A CB -0.201 18.788 19.000 -0.018 0.000 1.110 125 A HN 0.996 nan 8.150 nan 0.000 0.529 126 G N 0.481 109.288 108.800 0.012 0.000 2.557 126 G HA2 0.560 4.510 3.960 -0.017 0.000 0.302 126 G HA3 0.560 4.510 3.960 -0.017 0.000 0.302 126 G C -2.756 172.172 174.900 0.045 0.000 1.311 126 G CA -1.720 43.404 45.100 0.040 0.000 1.030 126 G HN 0.101 nan 8.290 nan 0.000 0.509 127 P HA 0.246 nan 4.420 nan 0.000 0.271 127 P C -0.623 176.721 177.300 0.074 0.000 1.216 127 P CA 0.114 63.208 63.100 -0.010 0.000 0.771 127 P CB 1.298 32.954 31.700 -0.073 0.000 0.864 128 I N 3.790 124.358 120.570 -0.003 0.000 2.330 128 I HA 0.234 4.394 4.170 -0.017 0.000 0.289 128 I C -0.063 176.107 176.117 0.089 0.000 1.001 128 I CA -0.809 60.569 61.300 0.131 0.000 1.193 128 I CB 0.423 38.438 38.000 0.025 0.000 1.345 128 I HN 0.264 nan 8.210 nan 0.000 0.461 129 Y N 3.544 123.979 120.300 0.224 0.000 2.323 129 Y HA 0.212 4.751 4.550 -0.018 0.000 0.331 129 Y C 0.344 176.382 175.900 0.231 0.000 1.092 129 Y CA -0.750 57.482 58.100 0.219 0.000 1.150 129 Y CB 0.943 39.552 38.460 0.249 0.000 1.200 129 Y HN 0.459 nan 8.280 nan 0.000 0.472 130 D N 2.765 123.392 120.400 0.377 0.000 2.411 130 D HA 0.205 4.835 4.640 -0.017 0.000 0.225 130 D C -1.114 175.347 176.300 0.268 0.000 1.156 130 D CA -0.157 54.083 54.000 0.400 0.000 0.874 130 D CB 0.458 41.533 40.800 0.458 0.000 1.034 130 D HN 0.227 nan 8.370 nan 0.000 0.502 131 V N 4.647 124.651 119.914 0.149 0.000 2.322 131 V HA 0.114 4.224 4.120 -0.017 0.000 0.258 131 V C 0.393 176.409 176.094 -0.129 0.000 1.074 131 V CA -0.792 61.463 62.300 -0.076 0.000 0.909 131 V CB 0.661 32.321 31.823 -0.272 0.000 1.090 131 V HN 0.501 nan 8.190 nan 0.000 0.486 132 D N 4.799 125.053 120.400 -0.244 0.000 2.338 132 D HA 0.177 4.806 4.640 -0.017 0.000 0.255 132 D C 0.592 176.643 176.300 -0.415 0.000 1.237 132 D CA -0.002 53.797 54.000 -0.334 0.000 0.883 132 D CB 1.158 41.965 40.800 0.012 0.000 1.087 132 D HN 0.472 nan 8.370 nan 0.000 0.485 133 L N 3.732 124.653 121.223 -0.503 0.000 2.741 133 L HA 0.244 4.574 4.340 -0.017 0.000 0.237 133 L C 0.772 177.456 176.870 -0.310 0.000 1.178 133 L CA -0.176 54.398 54.840 -0.444 0.000 0.973 133 L CB -0.015 41.762 42.059 -0.470 0.000 1.255 133 L HN 0.052 nan 8.230 nan 0.000 0.498 134 R N 0.657 121.000 120.500 -0.262 0.000 2.202 134 R HA 0.109 4.439 4.340 -0.017 0.000 0.334 134 R C 0.800 177.075 176.300 -0.042 0.000 1.036 134 R CA -0.167 55.823 56.100 -0.183 0.000 0.878 134 R CB 1.284 31.369 30.300 -0.359 0.000 1.067 134 R HN 0.147 nan 8.270 nan 0.000 0.457 135 Q N 2.538 122.304 119.800 -0.057 0.000 2.245 135 Q HA -0.088 4.242 4.340 -0.017 0.000 0.201 135 Q C 0.212 176.237 176.000 0.041 0.000 0.955 135 Q CA 0.831 56.620 55.803 -0.023 0.000 0.870 135 Q CB 0.425 29.125 28.738 -0.065 0.000 0.945 135 Q HN 0.568 nan 8.270 nan 0.000 0.461 136 E N 1.022 121.254 120.200 0.053 0.000 2.392 136 E HA 0.044 4.383 4.350 -0.017 0.000 0.264 136 E C -0.827 175.920 176.600 0.245 0.000 1.024 136 E CA 0.066 56.530 56.400 0.106 0.000 0.903 136 E CB 0.826 30.569 29.700 0.072 0.000 0.963 136 E HN -0.048 nan 8.360 nan 0.000 0.432 137 S N 3.335 119.165 115.700 0.216 0.000 2.516 137 S HA 0.133 4.593 4.470 -0.017 0.000 0.282 137 S C 0.052 174.865 174.600 0.354 0.000 1.286 137 S CA -0.297 58.040 58.200 0.228 0.000 1.066 137 S CB -0.175 63.125 63.200 0.167 0.000 0.884 137 S HN 0.638 nan 8.310 nan 0.000 0.491 138 H N 0.247 119.417 119.070 0.167 0.000 2.990 138 H HA 0.847 5.394 4.556 -0.015 0.000 0.343 138 H C 0.002 175.368 175.328 0.064 0.000 1.270 138 H CA -0.837 55.300 56.048 0.147 0.000 1.118 138 H CB 1.209 31.001 29.762 0.050 0.000 1.861 138 H HN 0.731 nan 8.280 nan 0.000 0.544 139 G N -0.322 108.441 108.800 -0.062 0.000 2.435 139 G HA2 0.370 4.320 3.960 -0.017 0.000 0.228 139 G HA3 0.370 4.320 3.960 -0.017 0.000 0.228 139 G C -2.318 172.249 174.900 -0.556 0.000 1.198 139 G CA -0.854 44.134 45.100 -0.187 0.000 0.948 139 G HN 0.499 nan 8.290 nan 0.000 0.487 140 Y N -0.599 119.651 120.300 -0.083 0.000 2.354 140 Y HA 0.641 5.180 4.550 -0.018 0.000 0.330 140 Y C -0.779 175.026 175.900 -0.159 0.000 1.011 140 Y CA -0.824 57.219 58.100 -0.094 0.000 1.099 140 Y CB 2.295 40.730 38.460 -0.042 0.000 1.179 140 Y HN 0.302 nan 8.280 nan 0.000 0.442 141 L N 4.668 125.822 121.223 -0.114 0.000 2.276 141 L HA 0.398 4.728 4.340 -0.017 0.000 0.286 141 L C -0.119 176.703 176.870 -0.079 0.000 1.024 141 L CA -0.630 54.109 54.840 -0.169 0.000 0.826 141 L CB 0.614 42.470 42.059 -0.339 0.000 1.211 141 L HN 0.691 nan 8.230 nan 0.000 0.422 142 D N 3.562 123.933 120.400 -0.049 0.000 2.772 142 D HA -0.208 4.422 4.640 -0.017 0.000 0.233 142 D C 1.266 177.571 176.300 0.010 0.000 1.143 142 D CA 1.370 55.356 54.000 -0.022 0.000 0.700 142 D CB -0.950 39.834 40.800 -0.027 0.000 1.076 142 D HN 1.048 nan 8.370 nan 0.000 0.430 143 G N -0.932 107.898 108.800 0.050 0.000 2.205 143 G HA2 -0.344 3.605 3.960 -0.017 0.000 0.261 143 G HA3 -0.344 3.605 3.960 -0.017 0.000 0.261 143 G C 0.415 175.419 174.900 0.175 0.000 0.980 143 G CA 0.248 45.404 45.100 0.095 0.000 0.632 143 G HN 0.538 nan 8.290 nan 0.000 0.533 144 I N 3.598 124.226 120.570 0.098 0.000 2.352 144 I HA 0.283 4.442 4.170 -0.017 0.000 0.290 144 I C -1.698 174.406 176.117 -0.021 0.000 1.036 144 I CA -2.206 59.124 61.300 0.049 0.000 1.336 144 I CB 1.292 39.278 38.000 -0.023 0.000 1.407 144 I HN -0.071 nan 8.210 nan 0.000 0.497 145 P HA 0.128 nan 4.420 nan 0.000 0.276 145 P C -0.727 176.423 177.300 -0.250 0.000 1.253 145 P CA 0.039 62.900 63.100 -0.399 0.000 0.766 145 P CB 1.062 32.625 31.700 -0.229 0.000 0.845 146 V N 0.844 120.604 119.914 -0.255 0.000 3.130 146 V HA 0.911 5.021 4.120 -0.017 0.000 0.310 146 V C -0.499 175.707 176.094 0.186 0.000 1.158 146 V CA -1.150 61.139 62.300 -0.017 0.000 1.029 146 V CB 1.959 33.765 31.823 -0.028 0.000 1.057 146 V HN 0.654 nan 8.190 nan 0.000 0.436 147 S N 0.619 116.537 115.700 0.365 0.000 2.546 147 S HA 0.497 4.957 4.470 -0.017 0.000 0.274 147 S C -1.076 173.762 174.600 0.397 0.000 1.121 147 S CA -0.534 57.914 58.200 0.413 0.000 0.887 147 S CB 1.901 65.226 63.200 0.208 0.000 1.094 147 S HN 1.313 nan 8.310 nan 0.000 0.474 148 W N 4.420 125.701 121.300 -0.031 0.000 2.585 148 W HA 0.301 4.951 4.660 -0.016 0.000 0.337 148 W C -1.444 174.943 176.519 -0.219 0.000 1.226 148 W CA -0.510 56.588 57.345 -0.412 0.000 1.463 148 W CB 0.218 29.330 29.460 -0.579 0.000 1.458 148 W HN 0.824 nan 8.180 nan 0.000 0.458 149 Y N 5.669 125.530 120.300 -0.731 0.000 2.327 149 Y HA 0.520 5.059 4.550 -0.018 0.000 0.336 149 Y C 0.243 175.524 175.900 -1.032 0.000 1.035 149 Y CA 0.073 57.759 58.100 -0.689 0.000 1.165 149 Y CB 0.902 39.024 38.460 -0.563 0.000 1.181 149 Y HN 0.364 nan 8.280 nan 0.000 0.494 150 G N 4.423 112.527 108.800 -1.161 0.000 2.511 150 G HA2 0.322 4.272 3.960 -0.017 0.000 0.318 150 G HA3 0.322 4.272 3.960 -0.017 0.000 0.318 150 G C -1.259 173.168 174.900 -0.789 0.000 1.210 150 G CA -0.992 43.670 45.100 -0.729 0.000 0.969 150 G HN 0.687 nan 8.290 nan 0.000 0.484 151 E N 0.054 120.176 120.200 -0.131 0.000 2.568 151 E HA 0.031 4.371 4.350 -0.017 0.000 0.262 151 E C 0.363 176.779 176.600 -0.306 0.000 0.961 151 E CA 0.547 56.895 56.400 -0.086 0.000 0.945 151 E CB 0.415 30.143 29.700 0.047 0.000 0.924 151 E HN 0.558 nan 8.360 nan 0.000 0.467 152 R N 2.020 122.299 120.500 -0.369 0.000 4.000 152 R HA -0.264 4.065 4.340 -0.017 0.000 0.362 152 R C -0.101 175.952 176.300 -0.412 0.000 1.183 152 R CA 0.821 56.534 56.100 -0.644 0.000 1.011 152 R CB -1.452 27.741 30.300 -1.845 0.000 1.501 152 R HN 0.863 nan 8.270 nan 0.000 0.553 153 D N -2.040 118.092 120.400 -0.446 0.000 2.800 153 D HA -0.180 4.449 4.640 -0.017 0.000 0.232 153 D C -0.595 175.721 176.300 0.026 0.000 1.137 153 D CA 1.442 55.279 54.000 -0.271 0.000 0.718 153 D CB -0.717 40.142 40.800 0.098 0.000 1.084 153 D HN 0.510 nan 8.370 nan 0.000 0.432 154 W N -0.010 121.114 121.300 -0.293 0.000 2.817 154 W HA 0.712 5.362 4.660 -0.018 0.000 0.433 154 W C 1.657 178.085 176.519 -0.152 0.000 0.838 154 W CA -0.184 57.010 57.345 -0.252 0.000 2.356 154 W CB -0.815 28.365 29.460 -0.467 0.000 1.216 154 W HN 0.261 nan 8.180 nan 0.000 0.793 155 A N 0.588 123.418 122.820 0.017 0.000 2.070 155 A HA -0.161 4.149 4.320 -0.017 0.000 0.220 155 A C 1.614 179.238 177.584 0.067 0.000 1.159 155 A CA 1.474 53.519 52.037 0.012 0.000 0.656 155 A CB -0.072 18.872 19.000 -0.094 0.000 0.800 155 A HN 0.132 nan 8.150 nan 0.000 0.453 156 N N -0.624 118.101 118.700 0.042 0.000 2.234 156 N HA 0.172 4.902 4.740 -0.017 0.000 0.227 156 N C -0.255 175.233 175.510 -0.036 0.000 1.151 156 N CA -0.351 52.711 53.050 0.020 0.000 0.865 156 N CB 0.190 38.688 38.487 0.019 0.000 1.066 156 N HN 0.401 nan 8.380 nan 0.000 0.515 157 L N 0.553 121.736 121.223 -0.068 0.000 2.559 157 L HA 0.228 4.558 4.340 -0.017 0.000 0.282 157 L C 1.377 178.177 176.870 -0.116 0.000 1.232 157 L CA 1.250 55.972 54.840 -0.197 0.000 0.885 157 L CB 0.020 41.896 42.059 -0.305 0.000 1.131 157 L HN 0.460 nan 8.230 nan 0.000 0.498 158 G N 2.646 111.365 108.800 -0.135 0.000 2.234 158 G HA2 -0.284 3.666 3.960 -0.017 0.000 0.260 158 G HA3 -0.284 3.666 3.960 -0.017 0.000 0.260 158 G C 0.517 175.396 174.900 -0.035 0.000 0.987 158 G CA 0.434 45.491 45.100 -0.072 0.000 0.625 158 G HN 0.648 nan 8.290 nan 0.000 0.532 159 K N 1.596 121.977 120.400 -0.032 0.000 2.185 159 K HA 0.504 4.813 4.320 -0.017 0.000 0.271 159 K C 1.146 177.742 176.600 -0.007 0.000 1.013 159 K CA 0.266 56.547 56.287 -0.010 0.000 0.943 159 K CB 1.078 33.574 32.500 -0.007 0.000 0.998 159 K HN 0.483 nan 8.250 nan 0.000 0.468 160 S N 0.647 116.357 115.700 0.018 0.000 2.589 160 S HA -0.075 4.385 4.470 -0.017 0.000 0.265 160 S C 1.240 175.857 174.600 0.028 0.000 1.342 160 S CA -0.375 57.844 58.200 0.032 0.000 1.005 160 S CB 1.198 64.441 63.200 0.071 0.000 0.909 160 S HN 0.773 nan 8.310 nan 0.000 0.555 161 Q N -0.008 119.809 119.800 0.027 0.000 2.124 161 Q HA -0.248 4.082 4.340 -0.017 0.000 0.202 161 Q C 2.069 178.090 176.000 0.036 0.000 0.977 161 Q CA 1.792 57.599 55.803 0.008 0.000 0.850 161 Q CB -0.380 28.349 28.738 -0.015 0.000 0.901 161 Q HN 0.952 nan 8.270 nan 0.000 0.429 162 H N 0.064 119.116 119.070 -0.029 0.000 2.319 162 H HA -0.160 4.386 4.556 -0.017 0.000 0.299 162 H C 1.530 176.836 175.328 -0.036 0.000 1.092 162 H CA 1.978 58.009 56.048 -0.028 0.000 1.302 162 H CB 0.262 30.016 29.762 -0.014 0.000 1.373 162 H HN 0.434 nan 8.280 nan 0.000 0.497 163 E N 0.130 120.292 120.200 -0.064 0.000 2.072 163 E HA -0.087 4.253 4.350 -0.017 0.000 0.191 163 E C 2.458 178.994 176.600 -0.107 0.000 0.985 163 E CA 0.701 57.029 56.400 -0.119 0.000 0.801 163 E CB -0.033 29.657 29.700 -0.016 0.000 0.750 163 E HN 0.523 nan 8.360 nan 0.000 0.452 164 A N 1.326 124.110 122.820 -0.059 0.000 1.877 164 A HA -0.155 4.154 4.320 -0.017 0.000 0.216 164 A C 2.128 179.670 177.584 -0.069 0.000 1.186 164 A CA 0.961 52.972 52.037 -0.043 0.000 0.620 164 A CB -0.444 18.543 19.000 -0.023 0.000 0.822 164 A HN 0.137 nan 8.150 nan 0.000 0.443 165 L N -0.825 120.344 121.223 -0.090 0.000 2.141 165 L HA -0.138 4.192 4.340 -0.017 0.000 0.209 165 L C 2.963 179.720 176.870 -0.189 0.000 1.094 165 L CA 1.722 56.498 54.840 -0.106 0.000 0.763 165 L CB -1.451 40.562 42.059 -0.077 0.000 0.908 165 L HN 0.487 nan 8.230 nan 0.000 0.437 166 A N -0.380 122.272 122.820 -0.281 0.000 1.898 166 A HA -0.240 4.069 4.320 -0.017 0.000 0.216 166 A C 2.161 179.453 177.584 -0.486 0.000 1.181 166 A CA 1.644 53.403 52.037 -0.464 0.000 0.620 166 A CB -0.539 18.167 19.000 -0.490 0.000 0.819 166 A HN 0.466 nan 8.150 nan 0.000 0.442 167 D N -0.305 119.955 120.400 -0.232 0.000 2.104 167 D HA -0.239 4.391 4.640 -0.017 0.000 0.194 167 D C 1.870 178.124 176.300 -0.077 0.000 0.994 167 D CA 1.722 55.661 54.000 -0.102 0.000 0.830 167 D CB -0.174 40.607 40.800 -0.031 0.000 0.959 167 D HN 0.665 nan 8.370 nan 0.000 0.452 168 E N 0.202 120.360 120.200 -0.070 0.000 2.038 168 E HA -0.208 4.132 4.350 -0.017 0.000 0.195 168 E C 2.462 179.050 176.600 -0.019 0.000 1.000 168 E CA 0.810 57.198 56.400 -0.019 0.000 0.803 168 E CB 0.054 29.728 29.700 -0.044 0.000 0.750 168 E HN 0.201 nan 8.360 nan 0.000 0.448 169 R N -0.658 119.784 120.500 -0.095 0.000 2.083 169 R HA -0.157 4.172 4.340 -0.017 0.000 0.237 169 R C 2.379 178.716 176.300 0.063 0.000 1.137 169 R CA 1.924 57.987 56.100 -0.061 0.000 0.951 169 R CB -0.600 29.613 30.300 -0.144 0.000 0.851 169 R HN 0.514 nan 8.270 nan 0.000 0.434 170 H N -0.367 118.706 119.070 0.005 0.000 2.321 170 H HA -0.057 4.489 4.556 -0.017 0.000 0.300 170 H C 2.434 177.779 175.328 0.027 0.000 1.087 170 H CA 1.116 57.177 56.048 0.022 0.000 1.319 170 H CB 0.087 29.840 29.762 -0.016 0.000 1.379 170 H HN 0.128 nan 8.280 nan 0.000 0.501 171 R N 0.483 121.055 120.500 0.121 0.000 2.075 171 R HA -0.093 4.237 4.340 -0.017 0.000 0.232 171 R C 2.452 178.860 176.300 0.181 0.000 1.126 171 R CA 1.009 57.148 56.100 0.064 0.000 0.963 171 R CB -0.227 30.033 30.300 -0.067 0.000 0.858 171 R HN 0.269 nan 8.270 nan 0.000 0.435 172 L N -0.635 120.690 121.223 0.170 0.000 2.017 172 L HA -0.224 4.106 4.340 -0.017 0.000 0.208 172 L C 2.589 179.486 176.870 0.045 0.000 1.073 172 L CA 1.548 56.434 54.840 0.077 0.000 0.745 172 L CB -0.554 41.528 42.059 0.038 0.000 0.894 172 L HN 0.278 nan 8.230 nan 0.000 0.432 173 H N 0.145 119.217 119.070 0.003 0.000 2.389 173 H HA -0.090 4.456 4.556 -0.017 0.000 0.299 173 H C 2.063 177.378 175.328 -0.022 0.000 1.081 173 H CA 1.324 57.362 56.048 -0.017 0.000 1.345 173 H CB 0.082 29.850 29.762 0.011 0.000 1.393 173 H HN 0.269 nan 8.280 nan 0.000 0.520 174 A N 0.326 123.084 122.820 -0.103 0.000 2.121 174 A HA 0.061 4.370 4.320 -0.017 0.000 0.218 174 A C 2.449 179.961 177.584 -0.119 0.000 1.154 174 A CA 1.212 53.163 52.037 -0.145 0.000 0.679 174 A CB -0.941 18.031 19.000 -0.048 0.000 0.795 174 A HN 0.589 nan 8.150 nan 0.000 0.458 175 A N -0.875 121.891 122.820 -0.090 0.000 2.067 175 A HA 0.286 4.596 4.320 -0.017 0.000 0.217 175 A C 0.985 178.476 177.584 -0.155 0.000 1.156 175 A CA 0.199 52.182 52.037 -0.089 0.000 0.683 175 A CB -0.438 18.464 19.000 -0.164 0.000 0.808 175 A HN 0.552 nan 8.150 nan 0.000 0.455 176 L N 0.597 121.676 121.223 -0.239 0.000 2.559 176 L HA 0.101 4.430 4.340 -0.017 0.000 0.274 176 L C 0.523 177.221 176.870 -0.286 0.000 1.205 176 L CA 0.989 55.619 54.840 -0.351 0.000 0.907 176 L CB -0.707 41.079 42.059 -0.456 0.000 1.153 176 L HN 0.566 nan 8.230 nan 0.000 0.490 177 H N 2.010 121.041 119.070 -0.065 0.000 3.211 177 H HA -0.145 4.401 4.556 -0.017 0.000 0.240 177 H C -0.193 175.114 175.328 -0.036 0.000 1.148 177 H CA 1.030 57.051 56.048 -0.045 0.000 1.160 177 H CB -1.150 28.586 29.762 -0.043 0.000 1.232 177 H HN 0.512 nan 8.280 nan 0.000 0.321 178 K N 0.691 121.114 120.400 0.039 0.000 2.238 178 K HA 0.514 4.824 4.320 -0.017 0.000 0.239 178 K C 0.509 177.133 176.600 0.040 0.000 0.987 178 K CA -0.556 55.752 56.287 0.036 0.000 0.857 178 K CB 1.399 33.910 32.500 0.018 0.000 1.154 178 K HN -0.057 nan 8.250 nan 0.000 0.439 179 T N 1.285 115.874 114.554 0.059 0.000 2.817 179 T HA 0.383 4.723 4.350 -0.017 0.000 0.293 179 T C 0.051 174.821 174.700 0.117 0.000 0.964 179 T CA -0.587 61.558 62.100 0.075 0.000 1.085 179 T CB 0.456 69.369 68.868 0.075 0.000 0.921 179 T HN 0.405 nan 8.240 nan 0.000 0.502 180 V N 1.526 121.519 119.914 0.131 0.000 3.040 180 V HA 0.725 4.835 4.120 -0.017 0.000 0.312 180 V C -1.628 174.637 176.094 0.285 0.000 1.115 180 V CA -1.321 61.113 62.300 0.223 0.000 0.998 180 V CB 1.948 33.851 31.823 0.134 0.000 1.042 180 V HN 0.708 nan 8.190 nan 0.000 0.433 181 Y N 3.427 123.869 120.300 0.238 0.000 2.334 181 Y HA 0.782 5.322 4.550 -0.016 0.000 0.336 181 Y C -0.680 175.367 175.900 0.245 0.000 0.960 181 Y CA -1.762 56.458 58.100 0.199 0.000 1.164 181 Y CB 1.163 39.736 38.460 0.187 0.000 1.155 181 Y HN 0.709 nan 8.280 nan 0.000 0.478 182 I N 6.355 126.826 120.570 -0.165 0.000 2.362 182 I HA 0.757 4.917 4.170 -0.017 0.000 0.289 182 I C -0.446 175.432 176.117 -0.399 0.000 0.994 182 I CA -0.704 60.472 61.300 -0.206 0.000 1.158 182 I CB 1.269 39.226 38.000 -0.072 0.000 1.315 182 I HN 0.773 nan 8.210 nan 0.000 0.451 183 A N 8.510 131.078 122.820 -0.419 0.000 2.572 183 A HA 0.904 5.214 4.320 -0.017 0.000 0.295 183 A C -2.906 174.573 177.584 -0.175 0.000 1.072 183 A CA -1.402 50.446 52.037 -0.316 0.000 0.691 183 A CB 2.097 20.830 19.000 -0.445 0.000 1.291 183 A HN 0.402 nan 8.150 nan 0.000 0.404 184 P HA 0.526 nan 4.420 nan 0.000 0.281 184 P C -0.859 176.380 177.300 -0.102 0.000 1.264 184 P CA -0.389 62.652 63.100 -0.097 0.000 0.824 184 P CB 0.928 32.595 31.700 -0.056 0.000 1.092 185 L N 0.712 121.853 121.223 -0.137 0.000 2.334 185 L HA 0.544 4.874 4.340 -0.017 0.000 0.277 185 L C 1.394 178.224 176.870 -0.066 0.000 1.075 185 L CA -0.009 54.755 54.840 -0.127 0.000 0.804 185 L CB 1.005 42.925 42.059 -0.232 0.000 1.174 185 L HN 0.595 nan 8.230 nan 0.000 0.438 186 G N 1.998 110.775 108.800 -0.038 0.000 3.244 186 G HA2 0.237 4.187 3.960 -0.017 0.000 0.197 186 G HA3 0.237 4.187 3.960 -0.017 0.000 0.197 186 G C -0.694 174.160 174.900 -0.076 0.000 1.531 186 G CA -0.525 44.549 45.100 -0.044 0.000 0.747 186 G HN 0.614 nan 8.290 nan 0.000 0.763 187 K N 0.370 120.683 120.400 -0.146 0.000 2.436 187 K HA 0.191 4.500 4.320 -0.017 0.000 0.275 187 K C -0.104 176.280 176.600 -0.359 0.000 0.999 187 K CA 0.427 56.489 56.287 -0.375 0.000 0.980 187 K CB 0.227 32.379 32.500 -0.581 0.000 0.919 187 K HN 0.661 nan 8.250 nan 0.000 0.484 188 H N 0.762 119.856 119.070 0.040 0.000 3.179 188 H HA -0.141 4.405 4.556 -0.016 0.000 0.250 188 H C -0.438 174.932 175.328 0.070 0.000 1.142 188 H CA 1.060 57.137 56.048 0.048 0.000 1.165 188 H CB -1.257 28.525 29.762 0.034 0.000 1.253 188 H HN 0.943 nan 8.280 nan 0.000 0.325 189 K N -1.455 119.013 120.400 0.112 0.000 3.129 189 K HA -0.133 4.177 4.320 -0.017 0.000 0.273 189 K C 0.128 176.817 176.600 0.148 0.000 1.123 189 K CA 0.857 57.209 56.287 0.108 0.000 0.800 189 K CB -1.570 31.040 32.500 0.183 0.000 1.238 189 K HN 0.489 nan 8.250 nan 0.000 0.492 190 L N 0.016 121.323 121.223 0.140 0.000 2.319 190 L HA 0.457 4.787 4.340 -0.017 0.000 0.267 190 L C -2.054 174.893 176.870 0.129 0.000 1.011 190 L CA -2.490 52.460 54.840 0.185 0.000 0.818 190 L CB 1.518 43.688 42.059 0.184 0.000 1.316 190 L HN -0.234 nan 8.230 nan 0.000 0.432 191 P HA -0.026 nan 4.420 nan 0.000 0.264 191 P C -1.165 176.224 177.300 0.149 0.000 1.179 191 P CA 0.357 63.552 63.100 0.159 0.000 0.763 191 P CB 0.371 32.260 31.700 0.315 0.000 0.806 192 E N 2.228 122.494 120.200 0.110 0.000 2.343 192 E HA 0.445 4.784 4.350 -0.017 0.000 0.260 192 E C 0.371 177.033 176.600 0.104 0.000 0.908 192 E CA -0.318 56.139 56.400 0.095 0.000 0.814 192 E CB 0.535 30.260 29.700 0.041 0.000 1.302 192 E HN 0.634 nan 8.360 nan 0.000 0.408 193 G N 2.961 111.848 108.800 0.145 0.000 2.527 193 G HA2 -0.002 3.948 3.960 -0.017 0.000 0.268 193 G HA3 -0.002 3.948 3.960 -0.017 0.000 0.268 193 G C 0.649 175.676 174.900 0.212 0.000 1.175 193 G CA -0.192 44.994 45.100 0.144 0.000 0.962 193 G HN 1.641 nan 8.290 nan 0.000 0.560 194 G N -0.982 107.895 108.800 0.128 0.000 2.451 194 G HA2 0.539 4.489 3.960 -0.017 0.000 0.208 194 G HA3 0.539 4.489 3.960 -0.017 0.000 0.208 194 G C -0.291 174.696 174.900 0.145 0.000 1.248 194 G CA 1.075 46.230 45.100 0.093 0.000 0.989 194 G HN 2.637 nan 8.290 nan 0.000 0.559 195 E N -2.417 117.875 120.200 0.154 0.000 2.430 195 E HA 0.668 5.007 4.350 -0.017 0.000 0.279 195 E C -1.456 175.284 176.600 0.234 0.000 1.003 195 E CA -1.165 55.333 56.400 0.164 0.000 0.801 195 E CB 2.098 31.847 29.700 0.081 0.000 1.313 195 E HN 0.968 nan 8.360 nan 0.000 0.459 196 V N 1.255 121.281 119.914 0.186 0.000 2.540 196 V HA 0.676 4.786 4.120 -0.017 0.000 0.302 196 V C -0.352 175.804 176.094 0.104 0.000 1.035 196 V CA -0.608 61.800 62.300 0.180 0.000 0.873 196 V CB 1.173 33.085 31.823 0.147 0.000 0.992 196 V HN 0.785 nan 8.190 nan 0.000 0.428 197 R N 3.112 123.664 120.500 0.088 0.000 2.710 197 R HA 0.659 4.989 4.340 -0.017 0.000 0.270 197 R C -1.091 175.234 176.300 0.041 0.000 1.021 197 R CA -1.095 55.035 56.100 0.050 0.000 0.889 197 R CB 2.206 32.523 30.300 0.028 0.000 1.243 197 R HN 0.518 nan 8.270 nan 0.000 0.464 198 R N 1.861 122.381 120.500 0.034 0.000 2.205 198 R HA 0.253 4.583 4.340 -0.017 0.000 0.342 198 R C -0.535 175.778 176.300 0.022 0.000 1.058 198 R CA -0.480 55.641 56.100 0.034 0.000 0.904 198 R CB 1.171 31.496 30.300 0.042 0.000 1.089 198 R HN 0.455 nan 8.270 nan 0.000 0.471 199 V N 5.235 125.145 119.914 -0.007 0.000 2.540 199 V HA -0.048 4.062 4.120 -0.017 0.000 0.297 199 V C 0.827 176.905 176.094 -0.025 0.000 1.024 199 V CA 0.355 62.627 62.300 -0.048 0.000 1.105 199 V CB 1.422 33.175 31.823 -0.118 0.000 0.938 199 V HN 0.816 nan 8.190 nan 0.000 0.482 200 Q N 2.776 122.564 119.800 -0.019 0.000 2.280 200 Q HA 0.283 4.612 4.340 -0.017 0.000 0.228 200 Q C 0.429 176.402 176.000 -0.045 0.000 0.857 200 Q CA 0.316 56.130 55.803 0.018 0.000 0.939 200 Q CB 0.920 29.687 28.738 0.048 0.000 1.114 200 Q HN 0.702 nan 8.270 nan 0.000 0.514 201 K N 0.320 120.676 120.400 -0.075 0.000 2.535 201 K HA 0.469 4.779 4.320 -0.017 0.000 0.251 201 K C -1.629 174.919 176.600 -0.086 0.000 0.942 201 K CA -0.369 55.874 56.287 -0.073 0.000 0.798 201 K CB 2.328 34.805 32.500 -0.039 0.000 1.267 201 K HN -0.212 nan 8.250 nan 0.000 0.434 202 V N 3.824 123.689 119.914 -0.082 0.000 2.588 202 V HA 0.442 4.551 4.120 -0.017 0.000 0.304 202 V C -0.939 175.139 176.094 -0.027 0.000 1.042 202 V CA -0.709 61.550 62.300 -0.070 0.000 0.877 202 V CB 1.898 33.670 31.823 -0.086 0.000 0.996 202 V HN 0.789 nan 8.190 nan 0.000 0.425 203 Q N 1.510 121.320 119.800 0.015 0.000 2.389 203 Q HA 0.600 4.930 4.340 -0.017 0.000 0.277 203 Q C -0.412 175.646 176.000 0.096 0.000 1.082 203 Q CA -0.803 55.016 55.803 0.026 0.000 0.810 203 Q CB 2.774 31.504 28.738 -0.013 0.000 1.374 203 Q HN 0.889 nan 8.270 nan 0.000 0.422 204 T N -2.707 111.859 114.554 0.020 0.000 2.874 204 T HA 0.173 4.513 4.350 -0.017 0.000 0.281 204 T C 0.882 175.610 174.700 0.047 0.000 0.994 204 T CA -0.583 61.519 62.100 0.003 0.000 1.015 204 T CB 1.368 70.171 68.868 -0.108 0.000 1.028 204 T HN 0.793 nan 8.240 nan 0.000 0.523 205 E N -0.001 120.252 120.200 0.088 0.000 2.153 205 E HA -0.234 4.105 4.350 -0.017 0.000 0.194 205 E C 2.132 178.590 176.600 -0.237 0.000 0.988 205 E CA 1.087 57.614 56.400 0.211 0.000 0.811 205 E CB -0.085 29.906 29.700 0.485 0.000 0.746 205 E HN 0.822 nan 8.360 nan 0.000 0.466 206 Q N 0.497 119.847 119.800 -0.749 0.000 2.077 206 Q HA -0.258 4.071 4.340 -0.017 0.000 0.206 206 Q C 1.839 177.628 176.000 -0.351 0.000 0.989 206 Q CA 2.036 57.261 55.803 -0.965 0.000 0.853 206 Q CB 0.029 28.266 28.738 -0.835 0.000 0.907 206 Q HN 0.362 nan 8.270 nan 0.000 0.418 207 E N -0.653 119.403 120.200 -0.241 0.000 2.077 207 E HA -0.172 4.168 4.350 -0.017 0.000 0.193 207 E C 2.086 178.587 176.600 -0.164 0.000 0.989 207 E CA 1.472 57.777 56.400 -0.158 0.000 0.800 207 E CB 0.056 29.680 29.700 -0.126 0.000 0.746 207 E HN 0.212 nan 8.360 nan 0.000 0.452 208 V N 1.375 121.162 119.914 -0.211 0.000 2.343 208 V HA -0.279 3.831 4.120 -0.017 0.000 0.247 208 V C 2.316 178.321 176.094 -0.149 0.000 1.051 208 V CA 1.818 63.961 62.300 -0.261 0.000 1.036 208 V CB -0.728 30.777 31.823 -0.530 0.000 0.654 208 V HN 0.324 nan 8.190 nan 0.000 0.451 209 A N -0.263 122.520 122.820 -0.062 0.000 1.883 209 A HA -0.272 4.038 4.320 -0.017 0.000 0.217 209 A C 2.175 179.743 177.584 -0.027 0.000 1.186 209 A CA 2.051 54.098 52.037 0.017 0.000 0.624 209 A CB -0.541 18.587 19.000 0.212 0.000 0.822 209 A HN 0.623 nan 8.150 nan 0.000 0.444 210 E N -0.372 119.804 120.200 -0.041 0.000 2.085 210 E HA -0.136 4.203 4.350 -0.017 0.000 0.194 210 E C 2.242 178.802 176.600 -0.068 0.000 0.994 210 E CA 0.959 57.332 56.400 -0.044 0.000 0.801 210 E CB -0.309 29.364 29.700 -0.045 0.000 0.743 210 E HN 0.623 nan 8.360 nan 0.000 0.453 211 A N 1.132 123.898 122.820 -0.090 0.000 2.070 211 A HA -0.050 4.260 4.320 -0.017 0.000 0.220 211 A C 2.198 179.721 177.584 -0.102 0.000 1.159 211 A CA 1.460 53.439 52.037 -0.096 0.000 0.656 211 A CB -0.289 18.642 19.000 -0.115 0.000 0.800 211 A HN 0.264 nan 8.150 nan 0.000 0.453 212 A N -1.873 120.879 122.820 -0.112 0.000 2.275 212 A HA 0.439 4.749 4.320 -0.017 0.000 0.212 212 A C 1.625 179.143 177.584 -0.111 0.000 1.201 212 A CA 1.038 52.998 52.037 -0.128 0.000 0.843 212 A CB -0.785 18.113 19.000 -0.170 0.000 0.873 212 A HN 1.835 nan 8.150 nan 0.000 0.492 213 G N -1.162 107.585 108.800 -0.087 0.000 2.137 213 G HA2 -0.229 3.721 3.960 -0.017 0.000 0.237 213 G HA3 -0.229 3.721 3.960 -0.017 0.000 0.237 213 G C -0.034 174.819 174.900 -0.078 0.000 1.002 213 G CA 0.493 45.545 45.100 -0.080 0.000 0.702 213 G HN 0.419 nan 8.290 nan 0.000 0.515 214 M N -0.332 119.233 119.600 -0.059 0.000 2.528 214 M HA 0.552 5.022 4.480 -0.017 0.000 0.321 214 M C 0.820 177.109 176.300 -0.019 0.000 1.153 214 M CA -0.837 54.440 55.300 -0.039 0.000 0.951 214 M CB 1.736 34.343 32.600 0.013 0.000 1.705 214 M HN 0.131 nan 8.290 nan 0.000 0.451 215 R N 0.521 120.951 120.500 -0.116 0.000 2.637 215 R HA 0.358 4.687 4.340 -0.017 0.000 0.269 215 R C -1.302 175.115 176.300 0.195 0.000 1.089 215 R CA -0.308 55.737 56.100 -0.092 0.000 1.177 215 R CB 0.712 30.682 30.300 -0.549 0.000 1.091 215 R HN 0.563 nan 8.270 nan 0.000 0.540 216 Y N 1.109 121.511 120.300 0.169 0.000 2.409 216 Y HA 0.437 4.977 4.550 -0.017 0.000 0.343 216 Y C -1.591 174.515 175.900 0.344 0.000 0.973 216 Y CA -1.263 56.980 58.100 0.238 0.000 1.064 216 Y CB 1.230 39.780 38.460 0.150 0.000 1.207 216 Y HN 0.478 nan 8.280 nan 0.000 0.452 217 F N 6.549 126.211 119.950 -0.481 0.000 2.585 217 F HA 0.556 5.072 4.527 -0.018 0.000 0.319 217 F C -1.426 173.909 175.800 -0.775 0.000 1.165 217 F CA -0.788 56.886 58.000 -0.542 0.000 0.949 217 F CB 1.048 39.651 39.000 -0.662 0.000 1.218 217 F HN 0.539 nan 8.300 nan 0.000 0.453 218 R N 6.014 125.763 120.500 -1.252 0.000 2.346 218 R HA 0.730 5.060 4.340 -0.017 0.000 0.311 218 R C -1.745 174.065 176.300 -0.818 0.000 0.983 218 R CA -0.345 55.247 56.100 -0.846 0.000 0.880 218 R CB 0.781 30.831 30.300 -0.418 0.000 1.100 218 R HN 0.695 nan 8.270 nan 0.000 0.453 219 I N 3.881 124.123 120.570 -0.547 0.000 2.448 219 I HA 0.354 4.514 4.170 -0.017 0.000 0.281 219 I C -0.305 175.638 176.117 -0.290 0.000 1.027 219 I CA -0.909 60.145 61.300 -0.410 0.000 1.111 219 I CB 2.119 39.838 38.000 -0.467 0.000 1.236 219 I HN 0.785 nan 8.210 nan 0.000 0.452 220 A N 5.802 128.507 122.820 -0.191 0.000 2.906 220 A HA 0.637 4.947 4.320 -0.017 0.000 0.289 220 A C 0.560 178.072 177.584 -0.120 0.000 1.675 220 A CA -0.182 51.780 52.037 -0.125 0.000 1.372 220 A CB -0.434 18.518 19.000 -0.080 0.000 1.091 220 A HN 0.716 nan 8.150 nan 0.000 0.579 221 A N 2.348 125.082 122.820 -0.145 0.000 2.290 221 A HA 0.621 4.931 4.320 -0.017 0.000 0.310 221 A C 0.628 178.137 177.584 -0.125 0.000 1.202 221 A CA -0.321 51.641 52.037 -0.125 0.000 0.837 221 A CB 0.165 19.108 19.000 -0.096 0.000 1.139 221 A HN 0.560 nan 8.150 nan 0.000 0.509 222 T N 2.234 116.701 114.554 -0.145 0.000 2.916 222 T HA 0.119 4.459 4.350 -0.017 0.000 0.303 222 T C 0.222 174.866 174.700 -0.093 0.000 1.025 222 T CA 0.197 62.199 62.100 -0.163 0.000 1.142 222 T CB 0.271 68.941 68.868 -0.331 0.000 0.947 222 T HN 0.711 nan 8.240 nan 0.000 0.544 223 D N 0.841 121.229 120.400 -0.021 0.000 2.443 223 D HA -0.005 4.625 4.640 -0.017 0.000 0.239 223 D C 0.925 177.261 176.300 0.059 0.000 1.136 223 D CA 0.555 54.492 54.000 -0.106 0.000 0.879 223 D CB 0.223 40.895 40.800 -0.213 0.000 1.195 223 D HN 0.876 nan 8.370 nan 0.000 0.443 224 H N -1.552 117.580 119.070 0.104 0.000 4.123 224 H HA -0.228 4.317 4.556 -0.020 0.000 0.146 224 H C 0.343 175.670 175.328 -0.002 0.000 0.800 224 H CA 1.167 57.248 56.048 0.055 0.000 1.256 224 H CB -1.509 28.392 29.762 0.232 0.000 0.848 224 H HN 0.259 nan 8.280 nan 0.000 0.462 225 V N -4.050 115.919 119.914 0.092 0.000 3.158 225 V HA 0.379 4.489 4.120 -0.017 0.000 0.315 225 V C 0.119 176.276 176.094 0.106 0.000 1.148 225 V CA -0.946 61.407 62.300 0.089 0.000 1.042 225 V CB 2.019 33.814 31.823 -0.047 0.000 1.101 225 V HN 0.352 nan 8.190 nan 0.000 0.448 226 W N 2.297 123.604 121.300 0.011 0.000 2.251 226 W HA 0.369 5.016 4.660 -0.021 0.000 0.327 226 W C -2.507 173.963 176.519 -0.081 0.000 1.361 226 W CA -1.359 55.949 57.345 -0.062 0.000 1.234 226 W CB 0.907 30.345 29.460 -0.037 0.000 1.212 226 W HN 0.506 nan 8.180 nan 0.000 0.557 227 P HA -0.062 nan 4.420 nan 0.000 0.265 227 P C -0.028 176.972 177.300 -0.500 0.000 1.187 227 P CA 0.694 63.346 63.100 -0.746 0.000 0.766 227 P CB 0.565 31.690 31.700 -0.958 0.000 0.820 228 T N 0.768 115.228 114.554 -0.157 0.000 2.828 228 T HA 0.185 4.525 4.350 -0.017 0.000 0.290 228 T C -1.840 172.957 174.700 0.162 0.000 1.019 228 T CA -1.536 60.586 62.100 0.036 0.000 1.031 228 T CB 0.131 69.013 68.868 0.024 0.000 1.001 228 T HN 0.163 nan 8.240 nan 0.000 0.531 229 P HA -0.072 nan 4.420 nan 0.000 0.218 229 P C 1.233 178.705 177.300 0.287 0.000 1.148 229 P CA 1.002 64.328 63.100 0.377 0.000 0.822 229 P CB 0.052 31.837 31.700 0.142 0.000 0.784 230 E N -0.890 119.407 120.200 0.161 0.000 2.051 230 E HA -0.158 4.182 4.350 -0.017 0.000 0.192 230 E C 1.870 178.547 176.600 0.127 0.000 0.991 230 E CA 1.089 57.564 56.400 0.125 0.000 0.799 230 E CB -0.953 28.791 29.700 0.072 0.000 0.748 230 E HN 0.223 nan 8.360 nan 0.000 0.449 231 N N 0.371 119.127 118.700 0.093 0.000 2.069 231 N HA -0.127 4.602 4.740 -0.017 0.000 0.191 231 N C 1.890 177.508 175.510 0.180 0.000 1.031 231 N CA 1.088 54.191 53.050 0.089 0.000 0.852 231 N CB -0.225 38.288 38.487 0.043 0.000 1.018 231 N HN 0.209 nan 8.380 nan 0.000 0.423 232 I N 0.899 121.547 120.570 0.131 0.000 2.286 232 I HA -0.194 3.966 4.170 -0.017 0.000 0.245 232 I C 1.470 177.723 176.117 0.227 0.000 1.104 232 I CA 0.931 62.286 61.300 0.091 0.000 1.397 232 I CB -0.222 37.598 38.000 -0.300 0.000 1.072 232 I HN -0.043 nan 8.210 nan 0.000 0.417 233 D N 0.719 121.285 120.400 0.276 0.000 2.123 233 D HA -0.214 4.416 4.640 -0.017 0.000 0.196 233 D C 2.194 178.630 176.300 0.225 0.000 0.992 233 D CA 1.135 55.286 54.000 0.251 0.000 0.833 233 D CB -0.246 40.690 40.800 0.227 0.000 0.954 233 D HN 0.224 nan 8.370 nan 0.000 0.455 234 R N -0.552 120.091 120.500 0.238 0.000 2.081 234 R HA -0.150 4.180 4.340 -0.017 0.000 0.235 234 R C 2.262 178.789 176.300 0.379 0.000 1.131 234 R CA 0.912 57.177 56.100 0.274 0.000 0.960 234 R CB -0.488 29.944 30.300 0.221 0.000 0.856 234 R HN 0.152 nan 8.270 nan 0.000 0.436 235 F N 1.358 121.461 119.950 0.254 0.000 2.102 235 F HA -0.129 4.389 4.527 -0.015 0.000 0.298 235 F C 1.738 177.713 175.800 0.293 0.000 1.105 235 F CA 1.438 59.625 58.000 0.311 0.000 1.239 235 F CB -0.345 38.845 39.000 0.317 0.000 0.991 235 F HN -0.010 nan 8.300 nan 0.000 0.474 236 L N -0.107 121.133 121.223 0.028 0.000 2.046 236 L HA -0.195 4.135 4.340 -0.017 0.000 0.208 236 L C 2.794 179.637 176.870 -0.046 0.000 1.077 236 L CA 1.185 55.959 54.840 -0.110 0.000 0.747 236 L CB -1.272 40.797 42.059 0.018 0.000 0.896 236 L HN 0.257 nan 8.230 nan 0.000 0.432 237 A N -0.038 122.816 122.820 0.055 0.000 1.902 237 A HA -0.264 4.046 4.320 -0.017 0.000 0.217 237 A C 2.192 179.772 177.584 -0.006 0.000 1.181 237 A CA 1.536 53.607 52.037 0.056 0.000 0.623 237 A CB -0.802 18.269 19.000 0.118 0.000 0.818 237 A HN 0.451 nan 8.150 nan 0.000 0.443 238 F N -1.044 118.778 119.950 -0.213 0.000 2.113 238 F HA -0.194 4.322 4.527 -0.018 0.000 0.297 238 F C 2.139 177.664 175.800 -0.459 0.000 1.103 238 F CA 2.005 59.728 58.000 -0.462 0.000 1.248 238 F CB -0.433 38.051 39.000 -0.859 0.000 0.999 238 F HN 0.335 nan 8.300 nan 0.000 0.475 239 Y N 1.362 121.240 120.300 -0.703 0.000 2.165 239 Y HA -0.211 4.329 4.550 -0.017 0.000 0.286 239 Y C 2.722 178.307 175.900 -0.525 0.000 1.155 239 Y CA 1.976 59.612 58.100 -0.773 0.000 1.164 239 Y CB -0.575 37.432 38.460 -0.756 0.000 0.978 239 Y HN -0.001 nan 8.280 nan 0.000 0.513 240 R N -0.570 119.770 120.500 -0.266 0.000 2.152 240 R HA -0.119 4.211 4.340 -0.017 0.000 0.232 240 R C 1.266 177.400 176.300 -0.276 0.000 1.117 240 R CA 1.711 57.689 56.100 -0.203 0.000 0.981 240 R CB -0.359 29.908 30.300 -0.055 0.000 0.870 240 R HN 0.521 nan 8.270 nan 0.000 0.451 241 T N -2.405 111.948 114.554 -0.335 0.000 3.176 241 T HA 0.307 4.647 4.350 -0.017 0.000 0.263 241 T C 0.565 175.055 174.700 -0.350 0.000 1.021 241 T CA -0.348 61.590 62.100 -0.269 0.000 0.905 241 T CB 0.048 68.812 68.868 -0.173 0.000 1.057 241 T HN -0.061 nan 8.240 nan 0.000 0.558 242 L N 2.117 123.017 121.223 -0.538 0.000 2.417 242 L HA 0.409 4.739 4.340 -0.017 0.000 0.268 242 L C -1.968 174.714 176.870 -0.312 0.000 1.158 242 L CA -2.181 52.340 54.840 -0.532 0.000 0.819 242 L CB 0.257 41.848 42.059 -0.779 0.000 1.112 242 L HN 0.049 nan 8.230 nan 0.000 0.458 243 P HA 0.012 nan 4.420 nan 0.000 0.272 243 P C 0.119 177.364 177.300 -0.092 0.000 1.223 243 P CA -0.345 62.702 63.100 -0.088 0.000 0.784 243 P CB 0.574 32.268 31.700 -0.010 0.000 0.923 244 Q N 1.706 121.468 119.800 -0.063 0.000 2.152 244 Q HA -0.233 4.096 4.340 -0.017 0.000 0.206 244 Q C 0.543 176.563 176.000 0.033 0.000 0.985 244 Q CA 1.949 57.730 55.803 -0.037 0.000 0.863 244 Q CB -0.126 28.605 28.738 -0.012 0.000 0.904 244 Q HN 0.519 nan 8.270 nan 0.000 0.422 245 D N -0.644 119.789 120.400 0.055 0.000 2.336 245 D HA 0.165 4.794 4.640 -0.017 0.000 0.228 245 D C -0.340 176.037 176.300 0.128 0.000 1.120 245 D CA 0.130 54.194 54.000 0.106 0.000 0.839 245 D CB -0.116 40.725 40.800 0.068 0.000 0.932 245 D HN 0.274 nan 8.370 nan 0.000 0.509 246 A N 0.533 123.420 122.820 0.112 0.000 2.440 246 A HA 0.307 4.616 4.320 -0.017 0.000 0.251 246 A C -0.467 177.267 177.584 0.251 0.000 1.089 246 A CA -0.596 51.557 52.037 0.193 0.000 0.779 246 A CB 0.273 19.338 19.000 0.107 0.000 1.022 246 A HN 0.454 nan 8.150 nan 0.000 0.492 247 W N 4.587 125.991 121.300 0.172 0.000 2.429 247 W HA 0.536 5.184 4.660 -0.020 0.000 0.314 247 W C -1.850 174.794 176.519 0.207 0.000 1.062 247 W CA -0.913 56.535 57.345 0.172 0.000 1.211 247 W CB 1.139 30.666 29.460 0.112 0.000 1.305 247 W HN 0.531 nan 8.180 nan 0.000 0.476 248 L N 6.405 127.642 121.223 0.023 0.000 2.265 248 L HA 0.150 4.480 4.340 -0.017 0.000 0.289 248 L C -0.415 176.475 176.870 0.033 0.000 1.033 248 L CA -0.775 54.053 54.840 -0.019 0.000 0.814 248 L CB 1.045 42.891 42.059 -0.356 0.000 1.203 248 L HN 0.384 nan 8.230 nan 0.000 0.423 249 H N 3.719 122.878 119.070 0.149 0.000 2.661 249 H HA 0.421 4.966 4.556 -0.018 0.000 0.290 249 H C -0.944 174.471 175.328 0.146 0.000 1.082 249 H CA -0.447 55.763 56.048 0.269 0.000 1.234 249 H CB 0.346 30.341 29.762 0.388 0.000 1.387 249 H HN 0.238 nan 8.280 nan 0.000 0.476 250 F N 3.972 123.822 119.950 -0.167 0.000 2.375 250 F HA 0.317 4.834 4.527 -0.017 0.000 0.333 250 F C 0.504 176.234 175.800 -0.116 0.000 1.104 250 F CA -0.020 57.904 58.000 -0.127 0.000 1.149 250 F CB 0.822 39.757 39.000 -0.109 0.000 1.190 250 F HN 0.760 nan 8.300 nan 0.000 0.533 251 H N -0.127 119.023 119.070 0.133 0.000 3.068 251 H HA 0.613 5.158 4.556 -0.019 0.000 0.342 251 H C -1.066 174.279 175.328 0.029 0.000 1.284 251 H CA -1.610 54.510 56.048 0.121 0.000 1.181 251 H CB 0.809 30.751 29.762 0.300 0.000 1.898 251 H HN 0.798 nan 8.280 nan 0.000 0.540 252 C N 1.588 120.904 119.300 0.027 0.000 4.197 252 C HA 0.627 5.077 4.460 -0.017 0.000 0.295 252 C C 1.510 176.515 174.990 0.024 0.000 4.338 252 C CA 0.235 59.196 59.018 -0.094 0.000 1.690 252 C CB 1.013 28.695 27.740 -0.097 0.000 5.072 252 C HN 1.034 nan 8.230 nan 0.000 0.532 253 E N 1.214 121.386 120.200 -0.047 0.000 2.030 253 E HA 0.178 4.518 4.350 -0.017 0.000 0.189 253 E C 1.924 178.527 176.600 0.006 0.000 0.974 253 E CA 1.955 58.330 56.400 -0.041 0.000 0.807 253 E CB -0.522 29.144 29.700 -0.057 0.000 0.771 253 E HN 0.773 nan 8.360 nan 0.000 0.451 254 A N -0.824 122.006 122.820 0.017 0.000 2.147 254 A HA 0.417 4.727 4.320 -0.017 0.000 0.211 254 A C 1.700 179.336 177.584 0.088 0.000 1.160 254 A CA 0.801 52.869 52.037 0.051 0.000 0.781 254 A CB -0.303 18.727 19.000 0.050 0.000 0.842 254 A HN 0.599 nan 8.150 nan 0.000 0.475 255 G N -1.649 107.205 108.800 0.089 0.000 2.137 255 G HA2 -0.210 3.739 3.960 -0.017 0.000 0.237 255 G HA3 -0.210 3.739 3.960 -0.017 0.000 0.237 255 G C 0.617 175.583 174.900 0.111 0.000 1.002 255 G CA 0.537 45.713 45.100 0.127 0.000 0.702 255 G HN 0.725 nan 8.290 nan 0.000 0.515 256 V N -0.243 119.717 119.914 0.077 0.000 3.240 256 V HA 0.451 4.560 4.120 -0.017 0.000 0.218 256 V C 2.861 178.968 176.094 0.021 0.000 1.190 256 V CA 1.963 64.314 62.300 0.084 0.000 1.280 256 V CB -1.071 30.812 31.823 0.100 0.000 1.244 256 V HN 0.522 nan 8.190 nan 0.000 0.512 257 G N 0.293 109.048 108.800 -0.075 0.000 2.552 257 G HA2 -0.220 3.730 3.960 -0.017 0.000 0.216 257 G HA3 -0.220 3.730 3.960 -0.017 0.000 0.216 257 G C 1.658 176.588 174.900 0.049 0.000 1.240 257 G CA 1.078 46.115 45.100 -0.106 0.000 0.796 257 G HN 0.367 nan 8.290 nan 0.000 0.568 258 R N -0.459 120.035 120.500 -0.010 0.000 2.081 258 R HA -0.021 4.309 4.340 -0.017 0.000 0.235 258 R C 2.957 179.275 176.300 0.030 0.000 1.131 258 R CA 1.667 57.762 56.100 -0.007 0.000 0.960 258 R CB -0.744 29.532 30.300 -0.041 0.000 0.856 258 R HN 0.310 nan 8.270 nan 0.000 0.436 259 T N 0.220 114.783 114.554 0.014 0.000 2.652 259 T HA -0.159 4.180 4.350 -0.017 0.000 0.267 259 T C 1.832 176.508 174.700 -0.041 0.000 1.039 259 T CA 2.044 64.146 62.100 0.005 0.000 1.153 259 T CB -0.341 68.568 68.868 0.068 0.000 0.863 259 T HN 0.339 nan 8.240 nan 0.000 0.428 260 T N 1.933 116.525 114.554 0.063 0.000 2.746 260 T HA -0.009 4.330 4.350 -0.017 0.000 0.267 260 T C 2.380 177.103 174.700 0.038 0.000 1.039 260 T CA 1.094 63.268 62.100 0.123 0.000 1.142 260 T CB -0.593 68.450 68.868 0.292 0.000 0.866 260 T HN 0.429 nan 8.240 nan 0.000 0.444 261 A N 1.067 123.879 122.820 -0.015 0.000 1.892 261 A HA -0.077 4.233 4.320 -0.017 0.000 0.218 261 A C 1.975 179.077 177.584 -0.802 0.000 1.188 261 A CA 1.569 53.289 52.037 -0.527 0.000 0.631 261 A CB -1.060 17.492 19.000 -0.746 0.000 0.822 261 A HN 0.492 nan 8.150 nan 0.000 0.447 262 F N -0.725 118.752 119.950 -0.789 0.000 2.259 262 F HA -0.041 4.474 4.527 -0.019 0.000 0.298 262 F C 2.526 177.631 175.800 -1.158 0.000 1.088 262 F CA 1.341 58.626 58.000 -1.191 0.000 1.358 262 F CB -0.372 37.706 39.000 -1.537 0.000 1.040 262 F HN 0.102 nan 8.300 nan 0.000 0.505 263 M N -0.782 118.378 119.600 -0.733 0.000 2.117 263 M HA -0.186 4.283 4.480 -0.017 0.000 0.262 263 M C 2.172 178.343 176.300 -0.215 0.000 1.065 263 M CA 1.188 56.249 55.300 -0.398 0.000 1.114 263 M CB -0.556 31.954 32.600 -0.151 0.000 1.361 263 M HN -0.026 nan 8.290 nan 0.000 0.408 264 V N 0.532 120.318 119.914 -0.215 0.000 2.295 264 V HA -0.288 3.822 4.120 -0.017 0.000 0.246 264 V C 2.363 178.366 176.094 -0.151 0.000 1.049 264 V CA 1.822 64.045 62.300 -0.127 0.000 1.024 264 V CB -0.524 31.235 31.823 -0.108 0.000 0.648 264 V HN 0.498 nan 8.190 nan 0.000 0.447 265 M N -0.468 118.912 119.600 -0.366 0.000 2.080 265 M HA -0.196 4.273 4.480 -0.017 0.000 0.260 265 M C 2.268 178.535 176.300 -0.056 0.000 1.068 265 M CA 2.318 57.401 55.300 -0.361 0.000 1.109 265 M CB -0.857 31.170 32.600 -0.955 0.000 1.342 265 M HN 0.383 nan 8.290 nan 0.000 0.405 266 T N -0.189 114.334 114.554 -0.051 0.000 2.708 266 T HA -0.179 4.161 4.350 -0.017 0.000 0.266 266 T C 1.472 176.199 174.700 0.045 0.000 1.037 266 T CA 1.627 63.779 62.100 0.088 0.000 1.146 266 T CB -0.439 68.617 68.868 0.313 0.000 0.865 266 T HN 0.359 nan 8.240 nan 0.000 0.435 267 D N 0.916 121.338 120.400 0.037 0.000 2.104 267 D HA -0.068 4.562 4.640 -0.017 0.000 0.194 267 D C 2.129 178.467 176.300 0.065 0.000 0.994 267 D CA 1.171 55.199 54.000 0.048 0.000 0.830 267 D CB -0.234 40.592 40.800 0.043 0.000 0.959 267 D HN 0.366 nan 8.370 nan 0.000 0.452 268 M N -0.420 119.234 119.600 0.091 0.000 2.086 268 M HA -0.147 4.323 4.480 -0.017 0.000 0.261 268 M C 2.506 178.835 176.300 0.047 0.000 1.067 268 M CA 1.025 56.400 55.300 0.125 0.000 1.116 268 M CB -0.281 32.455 32.600 0.227 0.000 1.348 268 M HN 0.038 nan 8.290 nan 0.000 0.407 269 L N -0.113 121.115 121.223 0.008 0.000 2.046 269 L HA -0.224 4.106 4.340 -0.017 0.000 0.208 269 L C 2.577 179.451 176.870 0.006 0.000 1.077 269 L CA 1.440 56.224 54.840 -0.093 0.000 0.747 269 L CB -0.486 41.326 42.059 -0.412 0.000 0.896 269 L HN 0.290 nan 8.230 nan 0.000 0.432 270 K N -0.501 119.928 120.400 0.048 0.000 2.243 270 K HA 0.001 4.311 4.320 -0.017 0.000 0.201 270 K C 0.154 176.791 176.600 0.062 0.000 1.051 270 K CA 0.606 56.964 56.287 0.118 0.000 0.970 270 K CB 0.390 32.979 32.500 0.148 0.000 0.755 270 K HN 0.255 nan 8.250 nan 0.000 0.465 271 N N 1.239 119.967 118.700 0.048 0.000 2.757 271 N HA 0.111 4.841 4.740 -0.017 0.000 0.296 271 N C -2.397 173.141 175.510 0.046 0.000 1.874 271 N CA -0.980 52.094 53.050 0.040 0.000 0.885 271 N CB 1.570 40.081 38.487 0.040 0.000 1.242 271 N HN 0.127 nan 8.380 nan 0.000 0.488 272 P HA -0.120 nan 4.420 nan 0.000 0.225 272 P C 1.199 178.503 177.300 0.006 0.000 1.148 272 P CA 1.082 64.172 63.100 -0.016 0.000 0.779 272 P CB 0.331 31.997 31.700 -0.057 0.000 0.780 273 S N -1.551 114.163 115.700 0.023 0.000 2.527 273 S HA 0.052 4.511 4.470 -0.017 0.000 0.222 273 S C 0.903 175.544 174.600 0.068 0.000 0.985 273 S CA -0.210 58.010 58.200 0.033 0.000 0.921 273 S CB -0.967 62.243 63.200 0.018 0.000 0.772 273 S HN -0.107 nan 8.310 nan 0.000 0.529 274 V N 3.895 123.862 119.914 0.089 0.000 2.614 274 V HA 0.352 4.462 4.120 -0.017 0.000 0.291 274 V C 0.896 177.085 176.094 0.157 0.000 1.049 274 V CA -0.342 62.020 62.300 0.104 0.000 1.038 274 V CB 0.965 32.843 31.823 0.093 0.000 0.980 274 V HN 0.643 nan 8.190 nan 0.000 0.481 275 S N 4.756 120.521 115.700 0.109 0.000 2.579 275 S HA 0.136 4.596 4.470 -0.017 0.000 0.275 275 S C 0.945 175.523 174.600 -0.037 0.000 1.345 275 S CA -0.369 57.870 58.200 0.065 0.000 1.031 275 S CB 0.758 63.976 63.200 0.030 0.000 0.892 275 S HN 0.636 nan 8.310 nan 0.000 0.529 276 L N 1.951 122.976 121.223 -0.330 0.000 2.042 276 L HA -0.083 4.247 4.340 -0.017 0.000 0.210 276 L C 2.519 179.298 176.870 -0.151 0.000 1.076 276 L CA 2.227 56.773 54.840 -0.489 0.000 0.749 276 L CB -1.018 40.553 42.059 -0.813 0.000 0.893 276 L HN 0.991 nan 8.230 nan 0.000 0.432 277 K N -0.870 119.476 120.400 -0.090 0.000 2.032 277 K HA -0.212 4.098 4.320 -0.017 0.000 0.209 277 K C 1.830 178.507 176.600 0.127 0.000 1.048 277 K CA 1.862 58.158 56.287 0.016 0.000 0.927 277 K CB -0.234 32.191 32.500 -0.126 0.000 0.712 277 K HN 0.405 nan 8.250 nan 0.000 0.441 278 D N 0.857 121.322 120.400 0.107 0.000 2.097 278 D HA -0.160 4.470 4.640 -0.017 0.000 0.195 278 D C 2.019 178.424 176.300 0.176 0.000 0.989 278 D CA 0.993 55.099 54.000 0.177 0.000 0.827 278 D CB -0.069 40.808 40.800 0.128 0.000 0.966 278 D HN 0.208 nan 8.370 nan 0.000 0.456 279 I N 1.090 121.732 120.570 0.120 0.000 2.127 279 I HA -0.237 3.923 4.170 -0.017 0.000 0.241 279 I C 2.629 178.822 176.117 0.127 0.000 1.075 279 I CA 0.892 62.258 61.300 0.110 0.000 1.334 279 I CB -1.045 37.009 38.000 0.090 0.000 1.040 279 I HN 0.066 nan 8.210 nan 0.000 0.405 280 L N -0.977 120.318 121.223 0.121 0.000 2.017 280 L HA -0.253 4.077 4.340 -0.017 0.000 0.208 280 L C 2.731 179.756 176.870 0.257 0.000 1.073 280 L CA 1.612 56.505 54.840 0.087 0.000 0.745 280 L CB -0.924 41.098 42.059 -0.062 0.000 0.894 280 L HN 0.141 nan 8.230 nan 0.000 0.432 281 Y N 0.694 121.126 120.300 0.220 0.000 2.145 281 Y HA -0.252 4.295 4.550 -0.004 0.000 0.286 281 Y C 2.972 178.985 175.900 0.189 0.000 1.145 281 Y CA 1.680 59.935 58.100 0.258 0.000 1.148 281 Y CB -0.128 38.490 38.460 0.264 0.000 0.981 281 Y HN 0.174 nan 8.280 nan 0.000 0.507 282 R N -0.215 120.468 120.500 0.305 0.000 2.115 282 R HA -0.143 4.187 4.340 -0.017 0.000 0.230 282 R C 1.670 178.042 176.300 0.120 0.000 1.111 282 R CA 1.302 57.508 56.100 0.176 0.000 0.976 282 R CB -0.488 29.890 30.300 0.130 0.000 0.870 282 R HN 0.264 nan 8.270 nan 0.000 0.445 283 Q N 0.477 120.352 119.800 0.124 0.000 2.224 283 Q HA -0.153 4.176 4.340 -0.017 0.000 0.203 283 Q C 1.807 177.862 176.000 0.092 0.000 0.970 283 Q CA 1.696 57.554 55.803 0.091 0.000 0.865 283 Q CB -0.319 28.471 28.738 0.087 0.000 0.922 283 Q HN 0.613 nan 8.270 nan 0.000 0.445 284 H N 0.980 120.052 119.070 0.005 0.000 2.372 284 H HA 0.035 4.559 4.556 -0.053 0.000 0.301 284 H C 1.363 176.674 175.328 -0.028 0.000 1.065 284 H CA 1.608 57.615 56.048 -0.068 0.000 1.364 284 H CB 0.240 29.898 29.762 -0.175 0.000 1.406 284 H HN 0.202 nan 8.280 nan 0.000 0.521 285 E N 0.217 120.308 120.200 -0.181 0.000 2.418 285 E HA -0.039 4.301 4.350 -0.017 0.000 0.197 285 E C 1.688 178.214 176.600 -0.122 0.000 1.026 285 E CA 0.931 57.203 56.400 -0.214 0.000 0.862 285 E CB 0.007 29.697 29.700 -0.018 0.000 0.799 285 E HN 0.774 nan 8.360 nan 0.000 0.518 286 I N -4.050 116.483 120.570 -0.063 0.000 3.793 286 I HA 0.323 4.483 4.170 -0.017 0.000 0.315 286 I C 1.165 177.262 176.117 -0.034 0.000 1.275 286 I CA 0.455 61.739 61.300 -0.026 0.000 1.214 286 I CB 0.450 38.456 38.000 0.011 0.000 1.018 286 I HN 0.027 nan 8.210 nan 0.000 0.439 287 G N 0.733 109.486 108.800 -0.078 0.000 2.173 287 G HA2 -0.059 3.891 3.960 -0.017 0.000 0.142 287 G HA3 -0.059 3.891 3.960 -0.017 0.000 0.142 287 G C 0.261 175.181 174.900 0.032 0.000 1.019 287 G CA -0.419 44.662 45.100 -0.031 0.000 0.699 287 G HN 0.753 nan 8.290 nan 0.000 0.495 288 G N -0.765 108.061 108.800 0.043 0.000 2.753 288 G HA2 0.674 4.624 3.960 -0.017 0.000 0.285 288 G HA3 0.674 4.624 3.960 -0.017 0.000 0.285 288 G C -0.266 174.777 174.900 0.237 0.000 1.344 288 G CA -0.996 44.186 45.100 0.137 0.000 1.050 288 G HN 0.537 nan 8.290 nan 0.000 0.532 289 F N -0.630 119.322 119.950 0.003 0.000 2.406 289 F HA 0.474 4.994 4.527 -0.012 0.000 0.327 289 F C -0.235 175.299 175.800 -0.443 0.000 1.153 289 F CA -0.706 57.181 58.000 -0.188 0.000 1.218 289 F CB 0.922 39.708 39.000 -0.358 0.000 1.215 289 F HN 0.379 nan 8.300 nan 0.000 0.570 290 Y N 4.996 124.131 120.300 -1.942 0.000 2.367 290 Y HA 0.217 4.761 4.550 -0.010 0.000 0.342 290 Y C -0.686 174.465 175.900 -1.248 0.000 0.979 290 Y CA -0.553 56.503 58.100 -1.739 0.000 1.161 290 Y CB 0.369 37.193 38.460 -2.727 0.000 1.155 290 Y HN 0.668 nan 8.280 nan 0.000 0.503 291 Y N 4.509 124.234 120.300 -0.959 0.000 2.495 291 Y HA 0.282 4.829 4.550 -0.005 0.000 0.293 291 Y C 1.194 176.747 175.900 -0.578 0.000 1.186 291 Y CA -0.197 57.638 58.100 -0.441 0.000 1.266 291 Y CB 0.277 38.658 38.460 -0.133 0.000 1.101 291 Y HN 0.760 nan 8.280 nan 0.000 0.517 292 G N -0.219 107.883 108.800 -1.164 0.000 2.613 292 G HA2 0.264 4.214 3.960 -0.017 0.000 0.303 292 G HA3 0.264 4.214 3.960 -0.017 0.000 0.303 292 G C -0.888 174.065 174.900 0.088 0.000 1.312 292 G CA -0.695 44.099 45.100 -0.510 0.000 1.036 292 G HN 0.147 nan 8.290 nan 0.000 0.513 293 E N -0.691 119.635 120.200 0.210 0.000 2.413 293 E HA 0.398 4.738 4.350 -0.017 0.000 0.263 293 E C -0.726 176.113 176.600 0.399 0.000 1.015 293 E CA 0.601 57.135 56.400 0.224 0.000 0.916 293 E CB 0.536 30.301 29.700 0.109 0.000 0.947 293 E HN 0.386 nan 8.360 nan 0.000 0.440 294 F N 0.942 120.952 119.950 0.101 0.000 2.719 294 F HA 0.431 4.959 4.527 0.002 0.000 0.309 294 F C -2.839 172.932 175.800 -0.047 0.000 1.138 294 F CA -2.420 55.613 58.000 0.056 0.000 0.943 294 F CB 0.856 39.974 39.000 0.197 0.000 1.304 294 F HN 0.156 nan 8.300 nan 0.000 0.445 295 P HA 0.253 nan 4.420 nan 0.000 0.271 295 P C -0.285 176.762 177.300 -0.420 0.000 1.380 295 P CA 0.347 63.236 63.100 -0.351 0.000 0.992 295 P CB 0.389 31.864 31.700 -0.374 0.000 1.230 296 I N 4.500 124.670 120.570 -0.667 0.000 2.598 296 I HA 0.041 4.200 4.170 -0.017 0.000 0.284 296 I C 1.046 177.043 176.117 -0.199 0.000 1.140 296 I CA 0.435 61.410 61.300 -0.541 0.000 1.420 296 I CB 0.160 37.883 38.000 -0.461 0.000 1.387 296 I HN 0.096 nan 8.210 nan 0.000 0.553 297 K N 5.019 125.366 120.400 -0.088 0.000 2.318 297 K HA 0.719 5.028 4.320 -0.017 0.000 0.249 297 K C -0.521 176.068 176.600 -0.018 0.000 0.942 297 K CA -0.697 55.564 56.287 -0.044 0.000 0.808 297 K CB 2.268 34.754 32.500 -0.023 0.000 1.189 297 K HN 0.713 nan 8.250 nan 0.000 0.428 298 T N -1.410 113.138 114.554 -0.010 0.000 2.982 298 T HA 0.401 4.741 4.350 -0.017 0.000 0.321 298 T C -0.412 174.289 174.700 0.002 0.000 1.229 298 T CA -1.090 61.009 62.100 -0.000 0.000 1.044 298 T CB 1.610 70.475 68.868 -0.004 0.000 1.184 298 T HN 0.326 nan 8.240 nan 0.000 0.477 299 K N 1.245 121.649 120.400 0.007 0.000 2.230 299 K HA 0.153 4.463 4.320 -0.017 0.000 0.253 299 K C 0.717 177.333 176.600 0.027 0.000 1.008 299 K CA -0.575 55.723 56.287 0.019 0.000 0.910 299 K CB 0.396 32.914 32.500 0.029 0.000 0.994 299 K HN 0.590 nan 8.250 nan 0.000 0.495 300 D N 1.794 122.217 120.400 0.037 0.000 2.123 300 D HA -0.192 4.438 4.640 -0.017 0.000 0.196 300 D C 1.515 177.861 176.300 0.077 0.000 0.992 300 D CA 1.675 55.705 54.000 0.049 0.000 0.833 300 D CB 0.027 40.853 40.800 0.044 0.000 0.954 300 D HN 0.537 nan 8.370 nan 0.000 0.455 301 K N 0.361 120.814 120.400 0.089 0.000 2.439 301 K HA -0.063 4.246 4.320 -0.017 0.000 0.197 301 K C 0.507 177.222 176.600 0.193 0.000 1.041 301 K CA 0.974 57.343 56.287 0.137 0.000 0.970 301 K CB 0.263 32.840 32.500 0.128 0.000 0.773 301 K HN -0.112 nan 8.250 nan 0.000 0.479 302 D N 0.969 121.416 120.400 0.079 0.000 2.440 302 D HA 0.015 4.644 4.640 -0.017 0.000 0.216 302 D C 1.096 177.273 176.300 -0.205 0.000 1.150 302 D CA 0.230 54.163 54.000 -0.110 0.000 0.832 302 D CB 0.786 41.512 40.800 -0.123 0.000 0.992 302 D HN 0.308 nan 8.370 nan 0.000 0.502 303 S N 0.143 115.845 115.700 0.002 0.000 2.442 303 S HA -0.142 4.318 4.470 -0.017 0.000 0.236 303 S C 1.988 176.625 174.600 0.061 0.000 1.007 303 S CA 0.219 58.435 58.200 0.026 0.000 0.965 303 S CB -0.796 62.448 63.200 0.074 0.000 0.773 303 S HN 0.573 nan 8.310 nan 0.000 0.504 304 W N 2.116 123.463 121.300 0.078 0.000 2.425 304 W HA 0.082 4.737 4.660 -0.010 0.000 0.277 304 W C 1.175 177.815 176.519 0.201 0.000 1.231 304 W CA 0.700 58.115 57.345 0.118 0.000 1.248 304 W CB -0.649 28.874 29.460 0.104 0.000 1.117 304 W HN 0.303 nan 8.180 nan 0.000 0.568 305 K N 0.718 120.737 120.400 -0.634 0.000 2.217 305 K HA -0.061 4.249 4.320 -0.017 0.000 0.202 305 K C 2.131 178.710 176.600 -0.035 0.000 1.051 305 K CA 1.825 57.757 56.287 -0.591 0.000 0.952 305 K CB -0.358 31.623 32.500 -0.866 0.000 0.736 305 K HN -0.021 nan 8.250 nan 0.000 0.453 306 T N 2.375 116.963 114.554 0.056 0.000 2.597 306 T HA -0.249 4.091 4.350 -0.017 0.000 0.267 306 T C 1.794 176.575 174.700 0.135 0.000 1.053 306 T CA 2.186 64.373 62.100 0.145 0.000 1.165 306 T CB -0.248 68.656 68.868 0.060 0.000 0.863 306 T HN 0.457 nan 8.240 nan 0.000 0.427 307 K N 0.317 120.736 120.400 0.032 0.000 2.211 307 K HA -0.081 4.229 4.320 -0.017 0.000 0.203 307 K C 1.879 178.499 176.600 0.033 0.000 1.050 307 K CA 1.375 57.656 56.287 -0.010 0.000 0.945 307 K CB -0.529 31.876 32.500 -0.158 0.000 0.732 307 K HN 0.415 nan 8.250 nan 0.000 0.451 308 Y N -0.127 120.297 120.300 0.208 0.000 2.263 308 Y HA -0.129 4.409 4.550 -0.019 0.000 0.292 308 Y C 1.854 177.833 175.900 0.131 0.000 1.130 308 Y CA 0.839 59.044 58.100 0.175 0.000 1.179 308 Y CB -0.170 38.369 38.460 0.132 0.000 0.998 308 Y HN -0.045 nan 8.280 nan 0.000 0.532 309 Y N 0.117 120.595 120.300 0.298 0.000 2.200 309 Y HA -0.190 4.355 4.550 -0.008 0.000 0.290 309 Y C 2.349 178.381 175.900 0.219 0.000 1.137 309 Y CA 1.054 59.324 58.100 0.284 0.000 1.163 309 Y CB -0.443 38.171 38.460 0.257 0.000 0.988 309 Y HN -0.015 nan 8.280 nan 0.000 0.518 310 R N -0.119 120.555 120.500 0.289 0.000 2.075 310 R HA -0.188 4.142 4.340 -0.017 0.000 0.232 310 R C 2.186 178.560 176.300 0.122 0.000 1.126 310 R CA 1.539 57.736 56.100 0.162 0.000 0.963 310 R CB -0.378 29.987 30.300 0.107 0.000 0.858 310 R HN 0.444 nan 8.270 nan 0.000 0.435 311 E N 1.484 121.756 120.200 0.121 0.000 2.077 311 E HA -0.203 4.137 4.350 -0.017 0.000 0.193 311 E C 1.657 178.215 176.600 -0.070 0.000 0.989 311 E CA 1.296 57.674 56.400 -0.038 0.000 0.800 311 E CB 0.162 29.794 29.700 -0.112 0.000 0.746 311 E HN 0.208 nan 8.360 nan 0.000 0.452 312 K N 0.190 120.658 120.400 0.114 0.000 2.097 312 K HA -0.132 4.177 4.320 -0.017 0.000 0.206 312 K C 2.228 178.810 176.600 -0.029 0.000 1.049 312 K CA 1.331 57.680 56.287 0.103 0.000 0.933 312 K CB -0.140 32.660 32.500 0.500 0.000 0.717 312 K HN 0.254 nan 8.250 nan 0.000 0.442 313 I N 0.487 121.136 120.570 0.131 0.000 2.179 313 I HA -0.285 3.875 4.170 -0.017 0.000 0.242 313 I C 2.212 178.293 176.117 -0.059 0.000 1.088 313 I CA 1.103 62.457 61.300 0.090 0.000 1.357 313 I CB -0.185 37.895 38.000 0.134 0.000 1.051 313 I HN -0.060 nan 8.210 nan 0.000 0.409 314 V N 0.270 120.129 119.914 -0.091 0.000 2.427 314 V HA -0.253 3.857 4.120 -0.017 0.000 0.248 314 V C 2.420 178.384 176.094 -0.217 0.000 1.051 314 V CA 1.373 63.605 62.300 -0.114 0.000 1.048 314 V CB -0.372 31.397 31.823 -0.090 0.000 0.666 314 V HN 0.363 nan 8.190 nan 0.000 0.456 315 M N -1.096 118.223 119.600 -0.467 0.000 2.319 315 M HA -0.034 4.436 4.480 -0.017 0.000 0.265 315 M C 2.149 177.994 176.300 -0.760 0.000 1.068 315 M CA 1.438 56.268 55.300 -0.783 0.000 1.118 315 M CB -0.871 30.661 32.600 -1.780 0.000 1.395 315 M HN 0.221 nan 8.290 nan 0.000 0.435 316 I N 0.429 120.591 120.570 -0.680 0.000 2.226 316 I HA -0.261 3.899 4.170 -0.017 0.000 0.245 316 I C 2.060 178.147 176.117 -0.051 0.000 1.100 316 I CA 1.486 62.578 61.300 -0.348 0.000 1.374 316 I CB -0.948 36.908 38.000 -0.240 0.000 1.057 316 I HN 0.391 nan 8.210 nan 0.000 0.413 317 E N 0.018 120.192 120.200 -0.043 0.000 2.072 317 E HA -0.278 4.061 4.350 -0.017 0.000 0.191 317 E C 2.114 178.825 176.600 0.185 0.000 0.985 317 E CA 0.958 57.399 56.400 0.068 0.000 0.801 317 E CB -0.114 29.605 29.700 0.030 0.000 0.750 317 E HN 0.339 nan 8.360 nan 0.000 0.452 318 Q N 0.205 120.107 119.800 0.171 0.000 2.119 318 Q HA -0.151 4.178 4.340 -0.017 0.000 0.201 318 Q C 1.695 177.977 176.000 0.470 0.000 0.972 318 Q CA 1.199 57.215 55.803 0.354 0.000 0.847 318 Q CB -0.255 28.703 28.738 0.367 0.000 0.903 318 Q HN 0.287 nan 8.270 nan 0.000 0.433 319 F N -0.749 119.323 119.950 0.204 0.000 2.146 319 F HA -0.192 4.326 4.527 -0.016 0.000 0.298 319 F C 1.935 177.774 175.800 0.066 0.000 1.096 319 F CA 1.473 59.484 58.000 0.017 0.000 1.275 319 F CB -0.494 38.366 39.000 -0.233 0.000 1.008 319 F HN 0.245 nan 8.300 nan 0.000 0.480 320 Y N 1.001 121.332 120.300 0.051 0.000 2.165 320 Y HA -0.282 4.259 4.550 -0.015 0.000 0.286 320 Y C 2.812 178.648 175.900 -0.106 0.000 1.155 320 Y CA 2.260 60.341 58.100 -0.031 0.000 1.164 320 Y CB -0.494 37.982 38.460 0.026 0.000 0.978 320 Y HN 0.046 nan 8.280 nan 0.000 0.513 321 R N -0.970 119.547 120.500 0.029 0.000 2.081 321 R HA -0.254 4.075 4.340 -0.017 0.000 0.235 321 R C 2.259 178.357 176.300 -0.336 0.000 1.131 321 R CA 1.798 57.873 56.100 -0.042 0.000 0.960 321 R CB -0.869 29.573 30.300 0.237 0.000 0.856 321 R HN 0.564 nan 8.270 nan 0.000 0.436 322 Y N 0.787 120.683 120.300 -0.673 0.000 2.128 322 Y HA -0.220 4.319 4.550 -0.018 0.000 0.284 322 Y C 1.939 177.369 175.900 -0.783 0.000 1.154 322 Y CA 1.782 59.155 58.100 -1.213 0.000 1.149 322 Y CB -0.385 37.491 38.460 -0.974 0.000 0.976 322 Y HN -0.136 nan 8.280 nan 0.000 0.505 323 V N 0.746 120.198 119.914 -0.769 0.000 2.343 323 V HA -0.307 3.803 4.120 -0.017 0.000 0.247 323 V C 2.391 178.167 176.094 -0.530 0.000 1.051 323 V CA 2.158 64.109 62.300 -0.583 0.000 1.036 323 V CB -0.702 30.834 31.823 -0.478 0.000 0.654 323 V HN 0.424 nan 8.190 nan 0.000 0.451 324 Q N -0.064 119.389 119.800 -0.579 0.000 2.119 324 Q HA -0.176 4.154 4.340 -0.017 0.000 0.201 324 Q C 2.088 177.859 176.000 -0.382 0.000 0.972 324 Q CA 1.430 56.955 55.803 -0.462 0.000 0.847 324 Q CB -0.223 28.234 28.738 -0.468 0.000 0.903 324 Q HN 0.717 nan 8.270 nan 0.000 0.433 325 E N -0.125 119.824 120.200 -0.419 0.000 2.442 325 E HA 0.042 4.382 4.350 -0.017 0.000 0.195 325 E C 0.884 177.233 176.600 -0.419 0.000 1.030 325 E CA -0.017 56.191 56.400 -0.320 0.000 0.869 325 E CB 0.316 29.913 29.700 -0.173 0.000 0.857 325 E HN 0.298 nan 8.360 nan 0.000 0.505 326 N N 0.553 118.855 118.700 -0.663 0.000 2.159 326 N HA 0.026 4.756 4.740 -0.017 0.000 0.217 326 N C 1.319 176.229 175.510 -1.000 0.000 1.223 326 N CA 0.051 52.665 53.050 -0.728 0.000 0.896 326 N CB 0.668 38.591 38.487 -0.940 0.000 1.064 326 N HN 0.120 nan 8.380 nan 0.000 0.518 327 R N 0.949 120.886 120.500 -0.938 0.000 2.119 327 R HA 0.214 4.543 4.340 -0.017 0.000 0.222 327 R C 1.999 177.938 176.300 -0.602 0.000 1.088 327 R CA 1.237 56.702 56.100 -1.059 0.000 0.984 327 R CB -0.413 29.554 30.300 -0.555 0.000 0.884 327 R HN -0.071 nan 8.270 nan 0.000 0.447 328 A N 2.198 124.774 122.820 -0.407 0.000 1.948 328 A HA -0.221 4.089 4.320 -0.017 0.000 0.220 328 A C 1.329 178.777 177.584 -0.226 0.000 1.177 328 A CA 1.830 53.714 52.037 -0.255 0.000 0.636 328 A CB -0.621 18.266 19.000 -0.188 0.000 0.815 328 A HN 0.702 nan 8.150 nan 0.000 0.449 329 D N -2.691 117.555 120.400 -0.257 0.000 2.342 329 D HA 0.350 4.980 4.640 -0.017 0.000 0.221 329 D C 0.912 177.106 176.300 -0.176 0.000 1.101 329 D CA 0.544 54.441 54.000 -0.171 0.000 0.837 329 D CB -0.629 40.102 40.800 -0.115 0.000 0.938 329 D HN 0.809 nan 8.370 nan 0.000 0.508 330 G N 0.605 109.231 108.800 -0.290 0.000 2.182 330 G HA2 -0.347 3.603 3.960 -0.017 0.000 0.248 330 G HA3 -0.347 3.603 3.960 -0.017 0.000 0.248 330 G C -0.006 174.858 174.900 -0.061 0.000 1.042 330 G CA -0.179 44.812 45.100 -0.182 0.000 0.775 330 G HN 0.272 nan 8.290 nan 0.000 0.501 331 Y N -2.468 117.777 120.300 -0.092 0.000 3.078 331 Y HA -0.263 4.277 4.550 -0.017 0.000 0.202 331 Y C 1.873 177.792 175.900 0.032 0.000 1.322 331 Y CA 1.032 59.094 58.100 -0.062 0.000 1.118 331 Y CB -1.905 36.548 38.460 -0.012 0.000 1.343 331 Y HN 0.499 nan 8.280 nan 0.000 0.499 332 Q N -0.628 119.227 119.800 0.091 0.000 2.167 332 Q HA -0.029 4.301 4.340 -0.017 0.000 0.202 332 Q C 0.742 176.838 176.000 0.161 0.000 0.970 332 Q CA 1.470 57.337 55.803 0.107 0.000 0.855 332 Q CB 0.092 28.865 28.738 0.058 0.000 0.911 332 Q HN 0.535 nan 8.270 nan 0.000 0.438 333 T N 4.054 118.732 114.554 0.207 0.000 2.743 333 T HA 0.287 4.627 4.350 -0.017 0.000 0.293 333 T C -2.348 172.585 174.700 0.389 0.000 0.945 333 T CA -1.329 60.940 62.100 0.281 0.000 1.030 333 T CB 1.584 70.657 68.868 0.341 0.000 0.912 333 T HN 0.045 nan 8.240 nan 0.000 0.483 334 P HA -0.017 nan 4.420 nan 0.000 0.272 334 P C 0.935 178.403 177.300 0.280 0.000 1.230 334 P CA -0.695 62.584 63.100 0.299 0.000 0.788 334 P CB 0.920 32.746 31.700 0.211 0.000 0.949 335 W N 3.050 124.273 121.300 -0.128 0.000 2.318 335 W HA -0.255 4.395 4.660 -0.016 0.000 0.313 335 W C 1.649 178.164 176.519 -0.006 0.000 1.221 335 W CA 2.586 59.672 57.345 -0.432 0.000 1.266 335 W CB -1.018 28.190 29.460 -0.420 0.000 1.150 335 W HN 0.453 nan 8.180 nan 0.000 0.496 336 S N 0.842 116.522 115.700 -0.033 0.000 2.359 336 S HA -0.232 4.228 4.470 -0.017 0.000 0.224 336 S C 1.837 176.377 174.600 -0.100 0.000 1.035 336 S CA 1.879 59.988 58.200 -0.152 0.000 1.018 336 S CB -1.126 62.090 63.200 0.027 0.000 0.876 336 S HN 0.148 nan 8.310 nan 0.000 0.448 337 V N 0.323 120.258 119.914 0.035 0.000 2.307 337 V HA -0.124 3.985 4.120 -0.017 0.000 0.245 337 V C 2.188 178.346 176.094 0.106 0.000 1.045 337 V CA 1.899 64.241 62.300 0.070 0.000 1.024 337 V CB -1.113 30.786 31.823 0.127 0.000 0.651 337 V HN 0.732 nan 8.190 nan 0.000 0.449 338 W N 0.336 121.642 121.300 0.008 0.000 2.338 338 W HA -0.218 4.431 4.660 -0.018 0.000 0.304 338 W C 2.161 178.685 176.519 0.008 0.000 1.212 338 W CA 1.797 59.204 57.345 0.103 0.000 1.264 338 W CB -0.220 29.374 29.460 0.224 0.000 1.142 338 W HN 0.220 nan 8.180 nan 0.000 0.512 339 L N 1.580 122.754 121.223 -0.083 0.000 2.093 339 L HA -0.131 4.199 4.340 -0.017 0.000 0.208 339 L C 2.220 178.906 176.870 -0.306 0.000 1.085 339 L CA 2.004 56.621 54.840 -0.372 0.000 0.755 339 L CB -0.859 40.724 42.059 -0.793 0.000 0.904 339 L HN -0.095 nan 8.230 nan 0.000 0.435 340 K N -0.826 119.441 120.400 -0.222 0.000 2.148 340 K HA -0.063 4.246 4.320 -0.017 0.000 0.204 340 K C 1.992 178.461 176.600 -0.219 0.000 1.050 340 K CA 1.366 57.547 56.287 -0.177 0.000 0.942 340 K CB -0.123 32.307 32.500 -0.115 0.000 0.724 340 K HN 0.565 nan 8.250 nan 0.000 0.446 341 S N -0.276 115.261 115.700 -0.272 0.000 2.501 341 S HA -0.028 4.431 4.470 -0.017 0.000 0.220 341 S C 0.271 174.408 174.600 -0.772 0.000 0.997 341 S CA 0.155 58.096 58.200 -0.431 0.000 0.919 341 S CB -0.132 62.837 63.200 -0.385 0.000 0.778 341 S HN 0.293 nan 8.310 nan 0.000 0.523 342 H N 1.553 120.253 119.070 -0.617 0.000 2.439 342 H HA 0.496 5.042 4.556 -0.017 0.000 0.228 342 H C -3.117 171.926 175.328 -0.476 0.000 1.423 342 H CA -1.828 53.819 56.048 -0.667 0.000 1.386 342 H CB 0.273 29.271 29.762 -1.273 0.000 1.641 342 H HN 0.263 nan 8.280 nan 0.000 0.508 343 P HA 0.089 nan 4.420 nan 0.000 0.266 343 P C 0.090 177.340 177.300 -0.083 0.000 1.195 343 P CA -0.035 62.980 63.100 -0.143 0.000 0.768 343 P CB 0.842 32.474 31.700 -0.114 0.000 0.838 344 A N 3.746 126.533 122.820 -0.054 0.000 2.313 344 A HA 0.358 4.668 4.320 -0.017 0.000 0.261 344 A C 0.028 177.598 177.584 -0.022 0.000 1.090 344 A CA -0.106 51.919 52.037 -0.019 0.000 0.807 344 A CB 0.166 19.149 19.000 -0.028 0.000 1.055 344 A HN 0.479 nan 8.150 nan 0.000 0.492 345 K N 0.473 120.869 120.400 -0.007 0.000 2.259 345 K HA 0.603 4.913 4.320 -0.017 0.000 0.252 345 K C -0.019 176.587 176.600 0.010 0.000 0.936 345 K CA -0.453 55.836 56.287 0.004 0.000 0.810 345 K CB 2.170 34.675 32.500 0.008 0.000 1.143 345 K HN 0.810 nan 8.250 nan 0.000 0.427 346 A N 0.000 122.840 122.820 0.034 0.000 2.254 346 A HA 0.000 4.310 4.320 -0.017 0.000 0.244 346 A CA 0.000 52.069 52.037 0.054 0.000 0.836 346 A CB 0.000 19.070 19.000 0.116 0.000 0.831 346 A HN 0.000 nan 8.150 nan 0.000 0.486