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 3e33_1_A DATA FIRST_RESID 55 DATA SEQUENCE FLSLDSPTYV LYRDRAEWAD IDPVPQNDGP SPVVQIIYSE KFRDVYDYFR DATA SEQUENCE AVLQRDERSE RAFKLTRDAI ELNAANYTVW HFRRVLLRSL QKDLQEEMNY DATA SEQUENCE IIAIIEEQPK NYQVWHHRRV LVEWLKDPSQ ELEFIADILN QDAKNYHAWQ DATA SEQUENCE HRQWVIQEFR LWDNELQYVD QLLKEDVRNN SVWNQRHFVI SNTTGYSDRA DATA SEQUENCE VLEREVQYTL EMIKLVPHNE SAWNYLKGIL QDRGLSRYPN LLNQLLDLQP DATA SEQUENCE SHSSPYLIAF LVDIYEDMLE NQCDNKEDIL NKALELCEIL AKEKDTIRKE DATA SEQUENCE YWRYIGRSLQ SKHSRESDIP ASV 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 55 F HA 0.000 nan 4.527 nan 0.000 0.279 55 F C 0.000 175.808 175.800 0.014 0.000 0.967 55 F CA 0.000 58.008 58.000 0.012 0.000 1.383 55 F CB 0.000 39.006 39.000 0.011 0.000 1.145 56 L N 2.056 123.419 121.223 0.233 0.000 2.288 56 L HA 0.435 4.775 4.340 0.001 0.000 0.283 56 L C 0.113 177.092 176.870 0.181 0.000 1.072 56 L CA -0.146 54.770 54.840 0.127 0.000 0.862 56 L CB 0.532 42.627 42.059 0.061 0.000 1.245 56 L HN 0.258 nan 8.230 nan 0.000 0.432 57 S N 4.049 119.829 115.700 0.134 0.000 2.558 57 S HA 0.003 4.474 4.470 0.001 0.000 0.288 57 S C 1.442 176.114 174.600 0.119 0.000 1.318 57 S CA -0.365 57.899 58.200 0.107 0.000 1.056 57 S CB 0.335 63.568 63.200 0.055 0.000 0.853 57 S HN 0.743 nan 8.310 nan 0.000 0.505 58 L N 2.875 124.091 121.223 -0.011 0.000 2.187 58 L HA -0.068 4.273 4.340 0.001 0.000 0.213 58 L C 0.723 177.382 176.870 -0.351 0.000 1.100 58 L CA 2.030 56.677 54.840 -0.321 0.000 0.765 58 L CB -0.936 40.981 42.059 -0.237 0.000 0.904 58 L HN 0.715 nan 8.230 nan 0.000 0.437 59 D N -0.656 119.665 120.400 -0.131 0.000 2.363 59 D HA 0.031 4.672 4.640 0.001 0.000 0.214 59 D C 0.870 177.158 176.300 -0.020 0.000 1.093 59 D CA 0.073 54.023 54.000 -0.084 0.000 0.837 59 D CB 0.326 41.097 40.800 -0.048 0.000 0.948 59 D HN 0.091 nan 8.370 nan 0.000 0.507 60 S N 1.869 117.584 115.700 0.025 0.000 2.552 60 S HA 0.039 4.510 4.470 0.001 0.000 0.289 60 S C -1.097 173.544 174.600 0.068 0.000 1.304 60 S CA -1.016 57.219 58.200 0.059 0.000 1.063 60 S CB 1.107 64.365 63.200 0.097 0.000 0.848 60 S HN -0.036 nan 8.310 nan 0.000 0.499 61 P HA -0.059 nan 4.420 nan 0.000 0.220 61 P C 0.976 178.308 177.300 0.054 0.000 1.148 61 P CA 1.243 64.367 63.100 0.040 0.000 0.803 61 P CB -0.428 31.284 31.700 0.021 0.000 0.782 62 T N -5.746 108.838 114.554 0.050 0.000 3.163 62 T HA 0.060 4.410 4.350 0.001 0.000 0.252 62 T C 0.428 175.153 174.700 0.041 0.000 1.056 62 T CA -0.767 61.351 62.100 0.030 0.000 0.947 62 T CB -1.233 67.633 68.868 -0.004 0.000 1.016 62 T HN -0.071 nan 8.240 nan 0.000 0.554 63 Y N 1.983 122.261 120.300 -0.036 0.000 2.811 63 Y HA 0.331 4.881 4.550 0.001 0.000 0.334 63 Y C -0.349 175.515 175.900 -0.060 0.000 1.247 63 Y CA -0.024 58.047 58.100 -0.050 0.000 1.526 63 Y CB 0.343 38.783 38.460 -0.034 0.000 1.284 63 Y HN 0.062 nan 8.280 nan 0.000 0.586 64 V N 7.531 127.040 119.914 -0.675 0.000 2.680 64 V HA 0.268 4.389 4.120 0.001 0.000 0.309 64 V C -0.211 175.441 176.094 -0.736 0.000 1.052 64 V CA -1.357 60.649 62.300 -0.490 0.000 0.908 64 V CB 1.872 33.497 31.823 -0.330 0.000 1.001 64 V HN 0.684 nan 8.190 nan 0.000 0.431 65 L N 2.905 123.934 121.223 -0.324 0.000 2.506 65 L HA 0.059 4.400 4.340 0.001 0.000 0.281 65 L C 1.043 177.707 176.870 -0.343 0.000 1.228 65 L CA 0.234 54.958 54.840 -0.194 0.000 0.850 65 L CB 0.035 42.093 42.059 -0.001 0.000 1.110 65 L HN 0.698 nan 8.230 nan 0.000 0.496 66 Y N 1.323 121.361 120.300 -0.436 0.000 2.274 66 Y HA -0.227 4.324 4.550 0.001 0.000 0.290 66 Y C 2.452 177.965 175.900 -0.646 0.000 1.145 66 Y CA 1.575 59.209 58.100 -0.777 0.000 1.203 66 Y CB -0.331 37.295 38.460 -1.391 0.000 0.984 66 Y HN 0.549 nan 8.280 nan 0.000 0.533 67 R N -0.186 120.236 120.500 -0.131 0.000 2.293 67 R HA -0.095 4.246 4.340 0.001 0.000 0.219 67 R C 0.215 176.531 176.300 0.027 0.000 1.091 67 R CA 1.714 57.872 56.100 0.097 0.000 1.004 67 R CB -0.263 30.170 30.300 0.221 0.000 0.865 67 R HN 0.179 nan 8.270 nan 0.000 0.469 68 D N 0.444 120.805 120.400 -0.064 0.000 2.398 68 D HA 0.091 4.731 4.640 0.001 0.000 0.210 68 D C -0.219 176.036 176.300 -0.075 0.000 1.094 68 D CA 0.059 54.026 54.000 -0.055 0.000 0.839 68 D CB 0.396 41.155 40.800 -0.068 0.000 0.963 68 D HN 0.194 nan 8.370 nan 0.000 0.506 69 R N 0.552 120.995 120.500 -0.095 0.000 2.265 69 R HA 0.507 4.848 4.340 0.001 0.000 0.319 69 R C 1.044 177.372 176.300 0.048 0.000 1.006 69 R CA -0.283 55.785 56.100 -0.052 0.000 0.880 69 R CB 1.582 31.833 30.300 -0.083 0.000 1.077 69 R HN -0.123 nan 8.270 nan 0.000 0.454 70 A N 3.453 126.287 122.820 0.022 0.000 1.908 70 A HA -0.209 4.111 4.320 0.001 0.000 0.218 70 A C 1.723 179.321 177.584 0.023 0.000 1.181 70 A CA 1.664 53.716 52.037 0.024 0.000 0.627 70 A CB -0.279 18.723 19.000 0.003 0.000 0.818 70 A HN 0.854 nan 8.150 nan 0.000 0.445 71 E N -1.648 118.551 120.200 -0.002 0.000 2.516 71 E HA -0.165 4.186 4.350 0.001 0.000 0.199 71 E C 0.705 177.168 176.600 -0.228 0.000 1.069 71 E CA 0.513 56.843 56.400 -0.117 0.000 0.876 71 E CB -0.359 29.238 29.700 -0.172 0.000 0.843 71 E HN 0.853 nan 8.360 nan 0.000 0.530 72 W N 0.041 121.324 121.300 -0.028 0.000 3.005 72 W HA 0.517 5.178 4.660 0.001 0.000 0.374 72 W C 2.018 178.585 176.519 0.080 0.000 1.076 72 W CA 0.119 57.476 57.345 0.020 0.000 1.794 72 W CB 0.593 30.012 29.460 -0.068 0.000 1.113 72 W HN 0.137 nan 8.180 nan 0.000 0.584 73 A N 0.980 123.915 122.820 0.192 0.000 1.978 73 A HA -0.254 4.067 4.320 0.001 0.000 0.220 73 A C 1.888 179.558 177.584 0.143 0.000 1.170 73 A CA 2.202 54.334 52.037 0.158 0.000 0.636 73 A CB -0.640 18.410 19.000 0.084 0.000 0.810 73 A HN 0.405 nan 8.150 nan 0.000 0.448 74 D N -0.662 119.802 120.400 0.106 0.000 2.312 74 D HA -0.049 4.591 4.640 0.001 0.000 0.211 74 D C 0.544 176.911 176.300 0.111 0.000 0.964 74 D CA 0.398 54.443 54.000 0.076 0.000 0.877 74 D CB -0.214 40.599 40.800 0.022 0.000 0.924 74 D HN 0.305 nan 8.370 nan 0.000 0.515 75 I N 2.134 122.830 120.570 0.210 0.000 2.353 75 I HA 0.143 4.313 4.170 0.001 0.000 0.293 75 I C -0.020 176.199 176.117 0.170 0.000 0.992 75 I CA -0.594 60.844 61.300 0.229 0.000 1.268 75 I CB 1.395 39.665 38.000 0.449 0.000 1.387 75 I HN -0.213 nan 8.210 nan 0.000 0.478 76 D N 8.376 128.800 120.400 0.040 0.000 2.295 76 D HA 0.296 4.937 4.640 0.001 0.000 0.248 76 D C -2.128 174.045 176.300 -0.211 0.000 1.154 76 D CA -0.999 52.970 54.000 -0.052 0.000 0.857 76 D CB 1.320 42.096 40.800 -0.039 0.000 1.117 76 D HN 0.208 nan 8.370 nan 0.000 0.468 77 P HA 0.082 nan 4.420 nan 0.000 0.272 77 P C -0.461 176.648 177.300 -0.317 0.000 1.230 77 P CA -0.462 62.243 63.100 -0.658 0.000 0.788 77 P CB 0.785 31.961 31.700 -0.874 0.000 0.949 78 V N 3.490 123.240 119.914 -0.272 0.000 2.326 78 V HA 0.275 4.396 4.120 0.001 0.000 0.281 78 V C -2.202 173.825 176.094 -0.112 0.000 1.015 78 V CA -1.917 60.288 62.300 -0.158 0.000 0.823 78 V CB 1.126 32.862 31.823 -0.145 0.000 1.009 78 V HN 0.516 nan 8.190 nan 0.000 0.436 79 P HA 0.064 nan 4.420 nan 0.000 0.267 79 P C -0.308 176.984 177.300 -0.012 0.000 1.200 79 P CA -0.053 63.028 63.100 -0.032 0.000 0.772 79 P CB 0.497 32.188 31.700 -0.015 0.000 0.855 80 Q N 2.243 122.053 119.800 0.017 0.000 2.337 80 Q HA 0.023 4.364 4.340 0.001 0.000 0.270 80 Q C -0.033 175.987 176.000 0.034 0.000 1.002 80 Q CA -0.085 55.738 55.803 0.033 0.000 0.888 80 Q CB 0.101 28.881 28.738 0.071 0.000 1.222 80 Q HN 0.212 nan 8.270 nan 0.000 0.400 81 N N 3.451 122.166 118.700 0.024 0.000 2.918 81 N HA 0.066 4.807 4.740 0.001 0.000 0.247 81 N C -1.009 174.517 175.510 0.026 0.000 1.117 81 N CA -0.132 52.929 53.050 0.019 0.000 1.005 81 N CB 0.592 39.083 38.487 0.008 0.000 1.297 81 N HN 0.524 nan 8.380 nan 0.000 0.513 82 D N 1.672 122.092 120.400 0.033 0.000 2.339 82 D HA 0.214 4.855 4.640 0.001 0.000 0.217 82 D C 0.838 177.149 176.300 0.018 0.000 1.050 82 D CA 0.742 54.761 54.000 0.031 0.000 0.856 82 D CB -0.037 40.786 40.800 0.038 0.000 0.922 82 D HN 0.706 nan 8.370 nan 0.000 0.518 83 G N 1.236 110.044 108.800 0.015 0.000 2.756 83 G HA2 -0.188 3.773 3.960 0.001 0.000 0.678 83 G HA3 -0.188 3.773 3.960 0.001 0.000 0.678 83 G C -1.619 173.285 174.900 0.007 0.000 1.349 83 G CA -0.307 44.799 45.100 0.009 0.000 0.847 83 G HN -0.019 nan 8.290 nan 0.000 0.548 84 P HA 0.077 nan 4.420 nan 0.000 0.219 84 P C 0.746 178.047 177.300 0.001 0.000 1.150 84 P CA 1.726 64.828 63.100 0.003 0.000 0.814 84 P CB 0.042 31.744 31.700 0.002 0.000 0.787 85 S N -0.206 115.494 115.700 -0.000 0.000 2.395 85 S HA 0.507 4.978 4.470 0.001 0.000 0.207 85 S C -2.675 171.923 174.600 -0.005 0.000 1.454 85 S CA -1.321 56.877 58.200 -0.003 0.000 1.211 85 S CB 0.390 63.587 63.200 -0.004 0.000 1.093 85 S HN -0.049 nan 8.310 nan 0.000 0.472 86 P HA 0.343 nan 4.420 nan 0.000 0.269 86 P C -0.263 177.027 177.300 -0.016 0.000 1.215 86 P CA -0.503 62.591 63.100 -0.009 0.000 0.780 86 P CB 0.536 32.228 31.700 -0.013 0.000 0.898 87 V N -1.109 118.796 119.914 -0.016 0.000 2.960 87 V HA 0.516 4.637 4.120 0.001 0.000 0.315 87 V C 0.481 176.557 176.094 -0.031 0.000 1.087 87 V CA -0.907 61.380 62.300 -0.022 0.000 0.982 87 V CB 1.478 33.293 31.823 -0.015 0.000 1.039 87 V HN 0.647 nan 8.190 nan 0.000 0.437 88 V N -1.367 118.523 119.914 -0.040 0.000 5.043 88 V HA -0.245 3.876 4.120 0.001 0.000 0.267 88 V C 0.248 176.293 176.094 -0.083 0.000 0.597 88 V CA 1.681 63.948 62.300 -0.055 0.000 0.703 88 V CB -2.498 29.302 31.823 -0.038 0.000 0.558 88 V HN 1.529 nan 8.190 nan 0.000 1.038 89 Q N 0.682 120.424 119.800 -0.097 0.000 2.295 89 Q HA 0.623 4.964 4.340 0.001 0.000 0.259 89 Q C 0.014 175.865 176.000 -0.249 0.000 0.976 89 Q CA -0.718 55.000 55.803 -0.141 0.000 0.923 89 Q CB 0.958 29.636 28.738 -0.101 0.000 1.185 89 Q HN 0.848 nan 8.270 nan 0.000 0.410 90 I N 4.894 125.202 120.570 -0.436 0.000 2.371 90 I HA 0.097 4.267 4.170 0.001 0.000 0.290 90 I C 0.042 175.655 176.117 -0.840 0.000 1.028 90 I CA -0.612 60.300 61.300 -0.647 0.000 1.345 90 I CB 0.947 38.454 38.000 -0.820 0.000 1.407 90 I HN 0.585 nan 8.210 nan 0.000 0.501 91 I N 7.992 128.271 120.570 -0.486 0.000 2.270 91 I HA 0.080 4.251 4.170 0.001 0.000 0.300 91 I C 0.110 176.059 176.117 -0.281 0.000 1.186 91 I CA -0.218 60.888 61.300 -0.323 0.000 1.431 91 I CB -1.596 36.306 38.000 -0.164 0.000 1.485 91 I HN 0.394 nan 8.210 nan 0.000 0.650 92 Y N 2.828 123.054 120.300 -0.123 0.000 2.578 92 Y HA 0.036 4.586 4.550 0.001 0.000 0.339 92 Y C 1.693 177.568 175.900 -0.042 0.000 1.231 92 Y CA -0.125 57.875 58.100 -0.166 0.000 1.461 92 Y CB 0.428 38.831 38.460 -0.095 0.000 1.323 92 Y HN 0.591 nan 8.280 nan 0.000 0.590 93 S N 1.164 116.956 115.700 0.154 0.000 2.580 93 S HA -0.018 4.453 4.470 0.001 0.000 0.266 93 S C 0.990 175.717 174.600 0.211 0.000 1.354 93 S CA -0.657 57.636 58.200 0.154 0.000 1.008 93 S CB 0.933 64.218 63.200 0.141 0.000 0.898 93 S HN 0.786 nan 8.310 nan 0.000 0.555 94 E N 1.477 121.773 120.200 0.160 0.000 2.058 94 E HA -0.179 4.172 4.350 0.001 0.000 0.194 94 E C 1.959 178.674 176.600 0.191 0.000 0.997 94 E CA 1.484 57.980 56.400 0.160 0.000 0.801 94 E CB -0.265 29.509 29.700 0.125 0.000 0.746 94 E HN 0.703 nan 8.360 nan 0.000 0.450 95 K N -0.241 120.274 120.400 0.191 0.000 2.057 95 K HA -0.147 4.174 4.320 0.001 0.000 0.207 95 K C 2.059 178.781 176.600 0.204 0.000 1.049 95 K CA 1.123 57.529 56.287 0.198 0.000 0.931 95 K CB -0.272 32.301 32.500 0.121 0.000 0.714 95 K HN 0.055 nan 8.250 nan 0.000 0.440 96 F N 1.469 121.473 119.950 0.090 0.000 2.084 96 F HA -0.186 4.342 4.527 0.001 0.000 0.296 96 F C 2.576 178.412 175.800 0.060 0.000 1.111 96 F CA 1.352 59.407 58.000 0.091 0.000 1.224 96 F CB 0.029 39.080 39.000 0.084 0.000 0.991 96 F HN -0.123 nan 8.300 nan 0.000 0.471 97 R N 0.276 120.985 120.500 0.348 0.000 2.096 97 R HA -0.206 4.135 4.340 0.001 0.000 0.235 97 R C 1.958 178.327 176.300 0.115 0.000 1.127 97 R CA 2.053 58.256 56.100 0.173 0.000 0.968 97 R CB -0.676 29.737 30.300 0.188 0.000 0.861 97 R HN 0.442 nan 8.270 nan 0.000 0.440 98 D N -0.550 119.934 120.400 0.140 0.000 2.084 98 D HA -0.147 4.493 4.640 0.001 0.000 0.194 98 D C 1.845 178.187 176.300 0.069 0.000 0.990 98 D CA 1.551 55.642 54.000 0.152 0.000 0.826 98 D CB 0.075 40.986 40.800 0.186 0.000 0.971 98 D HN 0.047 nan 8.370 nan 0.000 0.453 99 V N -0.324 119.554 119.914 -0.060 0.000 2.332 99 V HA -0.256 3.865 4.120 0.001 0.000 0.248 99 V C 1.953 177.781 176.094 -0.443 0.000 1.055 99 V CA 1.707 63.779 62.300 -0.380 0.000 1.038 99 V CB -0.722 30.841 31.823 -0.434 0.000 0.651 99 V HN 0.355 nan 8.190 nan 0.000 0.450 100 Y N -0.103 120.024 120.300 -0.287 0.000 2.395 100 Y HA -0.096 4.455 4.550 0.001 0.000 0.293 100 Y C 2.359 178.186 175.900 -0.121 0.000 1.123 100 Y CA 1.160 59.127 58.100 -0.223 0.000 1.227 100 Y CB -0.136 38.127 38.460 -0.329 0.000 1.012 100 Y HN 0.304 nan 8.280 nan 0.000 0.552 101 D N -1.060 119.327 120.400 -0.022 0.000 2.144 101 D HA -0.187 4.454 4.640 0.001 0.000 0.200 101 D C 1.650 177.782 176.300 -0.281 0.000 0.978 101 D CA 1.490 55.415 54.000 -0.126 0.000 0.833 101 D CB -0.371 40.345 40.800 -0.140 0.000 0.961 101 D HN 0.346 nan 8.370 nan 0.000 0.470 102 Y N -0.594 119.544 120.300 -0.269 0.000 2.286 102 Y HA -0.065 4.486 4.550 0.001 0.000 0.293 102 Y C 2.076 177.773 175.900 -0.338 0.000 1.124 102 Y CA 0.439 58.314 58.100 -0.375 0.000 1.178 102 Y CB -0.335 37.674 38.460 -0.752 0.000 1.010 102 Y HN -0.077 nan 8.280 nan 0.000 0.536 103 F N 1.001 120.733 119.950 -0.362 0.000 2.102 103 F HA -0.198 4.330 4.527 0.001 0.000 0.298 103 F C 2.261 177.900 175.800 -0.267 0.000 1.105 103 F CA 1.548 59.332 58.000 -0.360 0.000 1.239 103 F CB -0.360 38.322 39.000 -0.531 0.000 0.991 103 F HN -0.184 nan 8.300 nan 0.000 0.474 104 R N 0.131 120.465 120.500 -0.276 0.000 2.105 104 R HA -0.171 4.170 4.340 0.001 0.000 0.239 104 R C 2.454 178.540 176.300 -0.356 0.000 1.135 104 R CA 1.253 57.160 56.100 -0.323 0.000 0.967 104 R CB -0.819 29.407 30.300 -0.122 0.000 0.861 104 R HN 0.434 nan 8.270 nan 0.000 0.442 105 A N 0.730 123.378 122.820 -0.286 0.000 1.873 105 A HA -0.136 4.185 4.320 0.001 0.000 0.215 105 A C 2.341 179.811 177.584 -0.190 0.000 1.186 105 A CA 1.778 53.692 52.037 -0.204 0.000 0.616 105 A CB -0.656 18.245 19.000 -0.164 0.000 0.823 105 A HN 0.254 nan 8.150 nan 0.000 0.442 106 V N -2.231 117.555 119.914 -0.213 0.000 2.548 106 V HA -0.123 3.997 4.120 0.001 0.000 0.249 106 V C 2.286 178.128 176.094 -0.419 0.000 1.055 106 V CA 1.746 63.957 62.300 -0.150 0.000 1.065 106 V CB -1.007 30.855 31.823 0.064 0.000 0.681 106 V HN 0.334 nan 8.190 nan 0.000 0.462 107 L N 0.649 121.360 121.223 -0.854 0.000 2.027 107 L HA -0.123 4.217 4.340 0.001 0.000 0.206 107 L C 2.698 179.292 176.870 -0.460 0.000 1.074 107 L CA 2.562 56.791 54.840 -1.017 0.000 0.745 107 L CB -0.933 40.400 42.059 -1.210 0.000 0.898 107 L HN 0.500 nan 8.230 nan 0.000 0.433 108 Q N -0.625 118.969 119.800 -0.343 0.000 2.096 108 Q HA -0.233 4.108 4.340 0.001 0.000 0.204 108 Q C 2.171 178.103 176.000 -0.113 0.000 0.982 108 Q CA 1.866 57.558 55.803 -0.186 0.000 0.850 108 Q CB -0.037 28.608 28.738 -0.155 0.000 0.901 108 Q HN 0.484 nan 8.270 nan 0.000 0.422 109 R N 0.181 120.621 120.500 -0.101 0.000 2.275 109 R HA -0.025 4.316 4.340 0.001 0.000 0.199 109 R C -0.014 176.289 176.300 0.006 0.000 0.989 109 R CA 0.589 56.667 56.100 -0.036 0.000 1.016 109 R CB 0.200 30.491 30.300 -0.015 0.000 0.918 109 R HN 0.240 nan 8.270 nan 0.000 0.473 110 D N 2.001 122.406 120.400 0.008 0.000 2.689 110 D HA -0.201 4.439 4.640 0.001 0.000 0.237 110 D C -0.741 175.671 176.300 0.187 0.000 1.148 110 D CA 0.713 54.802 54.000 0.148 0.000 0.656 110 D CB -0.807 40.070 40.800 0.128 0.000 1.050 110 D HN 0.399 nan 8.370 nan 0.000 0.426 111 E N 0.911 121.229 120.200 0.197 0.000 2.166 111 E HA 0.097 4.448 4.350 0.001 0.000 0.279 111 E C -0.055 176.665 176.600 0.200 0.000 1.095 111 E CA -0.354 56.140 56.400 0.157 0.000 0.888 111 E CB 0.417 30.188 29.700 0.118 0.000 1.041 111 E HN 0.211 nan 8.360 nan 0.000 0.414 112 R N 3.461 124.009 120.500 0.080 0.000 2.825 112 R HA 0.169 4.510 4.340 0.001 0.000 0.261 112 R C -0.574 175.708 176.300 -0.030 0.000 1.341 112 R CA -0.272 55.822 56.100 -0.011 0.000 1.353 112 R CB 0.547 30.813 30.300 -0.057 0.000 1.191 112 R HN 0.431 nan 8.270 nan 0.000 0.590 113 S N -0.753 114.946 115.700 -0.001 0.000 2.632 113 S HA 0.197 4.668 4.470 0.001 0.000 0.289 113 S C 0.760 175.359 174.600 -0.001 0.000 1.115 113 S CA -0.979 57.204 58.200 -0.029 0.000 0.889 113 S CB 2.229 65.399 63.200 -0.050 0.000 1.116 113 S HN 0.351 nan 8.310 nan 0.000 0.486 114 E N 1.641 121.817 120.200 -0.040 0.000 2.085 114 E HA -0.210 4.140 4.350 0.001 0.000 0.194 114 E C 2.100 178.735 176.600 0.058 0.000 0.994 114 E CA 2.182 58.583 56.400 -0.000 0.000 0.801 114 E CB -0.293 29.364 29.700 -0.071 0.000 0.743 114 E HN 0.760 nan 8.360 nan 0.000 0.453 115 R N -0.018 120.464 120.500 -0.030 0.000 2.092 115 R HA 0.040 4.381 4.340 0.001 0.000 0.231 115 R C 2.299 178.782 176.300 0.305 0.000 1.119 115 R CA 1.413 57.525 56.100 0.019 0.000 0.970 115 R CB -0.647 29.425 30.300 -0.380 0.000 0.864 115 R HN 0.134 nan 8.270 nan 0.000 0.440 116 A N 1.012 123.988 122.820 0.261 0.000 1.930 116 A HA -0.122 4.199 4.320 0.001 0.000 0.217 116 A C 1.989 179.763 177.584 0.317 0.000 1.175 116 A CA 1.045 53.323 52.037 0.401 0.000 0.627 116 A CB -0.684 18.551 19.000 0.392 0.000 0.815 116 A HN 0.476 nan 8.150 nan 0.000 0.443 117 F N 0.941 120.931 119.950 0.067 0.000 2.102 117 F HA -0.142 4.386 4.527 0.001 0.000 0.298 117 F C 2.106 177.891 175.800 -0.025 0.000 1.105 117 F CA 2.101 60.090 58.000 -0.018 0.000 1.239 117 F CB -0.238 38.719 39.000 -0.071 0.000 0.991 117 F HN 0.126 nan 8.300 nan 0.000 0.474 118 K N -0.160 120.227 120.400 -0.021 0.000 2.097 118 K HA -0.178 4.143 4.320 0.001 0.000 0.206 118 K C 1.968 178.535 176.600 -0.055 0.000 1.049 118 K CA 1.480 57.700 56.287 -0.111 0.000 0.933 118 K CB -0.595 31.924 32.500 0.031 0.000 0.717 118 K HN 0.296 nan 8.250 nan 0.000 0.442 119 L N 1.585 122.857 121.223 0.082 0.000 2.083 119 L HA -0.165 4.175 4.340 0.001 0.000 0.209 119 L C 2.320 179.069 176.870 -0.202 0.000 1.083 119 L CA 2.126 56.944 54.840 -0.036 0.000 0.752 119 L CB -0.983 41.037 42.059 -0.065 0.000 0.899 119 L HN 0.291 nan 8.230 nan 0.000 0.433 120 T N -2.841 111.606 114.554 -0.179 0.000 2.833 120 T HA -0.262 4.088 4.350 0.001 0.000 0.269 120 T C 2.084 176.502 174.700 -0.470 0.000 1.054 120 T CA 1.317 63.226 62.100 -0.318 0.000 1.135 120 T CB -0.614 68.123 68.868 -0.220 0.000 0.869 120 T HN 0.474 nan 8.240 nan 0.000 0.466 121 R N 1.249 121.469 120.500 -0.466 0.000 2.091 121 R HA -0.149 4.191 4.340 0.001 0.000 0.238 121 R C 1.791 177.936 176.300 -0.259 0.000 1.136 121 R CA 2.055 57.910 56.100 -0.409 0.000 0.959 121 R CB -0.455 29.604 30.300 -0.402 0.000 0.856 121 R HN 0.375 nan 8.270 nan 0.000 0.437 122 D N 0.228 120.499 120.400 -0.216 0.000 2.117 122 D HA -0.090 4.551 4.640 0.001 0.000 0.198 122 D C 1.765 177.873 176.300 -0.320 0.000 0.982 122 D CA 1.453 55.348 54.000 -0.175 0.000 0.828 122 D CB -0.287 40.495 40.800 -0.029 0.000 0.967 122 D HN 0.378 nan 8.370 nan 0.000 0.464 123 A N 0.717 123.227 122.820 -0.516 0.000 1.933 123 A HA -0.148 4.172 4.320 0.001 0.000 0.218 123 A C 2.362 179.680 177.584 -0.443 0.000 1.175 123 A CA 0.938 52.516 52.037 -0.765 0.000 0.628 123 A CB -0.715 17.565 19.000 -1.201 0.000 0.814 123 A HN 0.192 nan 8.150 nan 0.000 0.444 124 I N -0.815 119.483 120.570 -0.453 0.000 2.252 124 I HA -0.234 3.937 4.170 0.001 0.000 0.245 124 I C 2.512 178.541 176.117 -0.146 0.000 1.102 124 I CA 1.746 62.819 61.300 -0.379 0.000 1.385 124 I CB -0.218 37.399 38.000 -0.638 0.000 1.064 124 I HN 0.499 nan 8.210 nan 0.000 0.414 125 E N 1.332 121.453 120.200 -0.131 0.000 2.118 125 E HA -0.215 4.136 4.350 0.001 0.000 0.195 125 E C 2.129 178.717 176.600 -0.020 0.000 0.992 125 E CA 1.404 57.772 56.400 -0.053 0.000 0.804 125 E CB -0.169 29.495 29.700 -0.060 0.000 0.741 125 E HN 0.434 nan 8.360 nan 0.000 0.458 126 L N -0.311 120.882 121.223 -0.050 0.000 2.156 126 L HA 0.010 4.351 4.340 0.001 0.000 0.208 126 L C 0.701 177.679 176.870 0.180 0.000 1.095 126 L CA 0.629 55.493 54.840 0.041 0.000 0.770 126 L CB 0.015 41.998 42.059 -0.127 0.000 0.914 126 L HN 0.129 nan 8.230 nan 0.000 0.439 127 N N -0.787 117.983 118.700 0.118 0.000 2.701 127 N HA 0.232 4.972 4.740 0.001 0.000 0.258 127 N C 0.126 175.716 175.510 0.134 0.000 1.262 127 N CA 0.157 53.308 53.050 0.170 0.000 0.780 127 N CB 1.310 39.921 38.487 0.206 0.000 1.380 127 N HN 0.007 nan 8.380 nan 0.000 0.548 128 A N 2.018 124.940 122.820 0.169 0.000 2.172 128 A HA 0.195 4.516 4.320 0.001 0.000 0.216 128 A C 1.665 179.501 177.584 0.419 0.000 1.154 128 A CA 1.332 53.547 52.037 0.296 0.000 0.701 128 A CB -0.200 18.955 19.000 0.258 0.000 0.789 128 A HN 0.642 nan 8.150 nan 0.000 0.465 129 A N -0.302 122.686 122.820 0.281 0.000 2.251 129 A HA 0.092 4.413 4.320 0.001 0.000 0.209 129 A C 0.938 178.710 177.584 0.312 0.000 1.187 129 A CA -0.157 52.054 52.037 0.290 0.000 0.823 129 A CB -0.396 18.738 19.000 0.223 0.000 0.846 129 A HN 0.387 nan 8.150 nan 0.000 0.486 130 N N 0.994 119.839 118.700 0.240 0.000 2.421 130 N HA 0.067 4.808 4.740 0.001 0.000 0.260 130 N C 0.625 176.234 175.510 0.164 0.000 1.173 130 N CA -0.139 52.957 53.050 0.076 0.000 0.960 130 N CB 0.143 38.605 38.487 -0.041 0.000 1.273 130 N HN 0.553 nan 8.380 nan 0.000 0.497 131 Y N 1.660 122.127 120.300 0.279 0.000 2.439 131 Y HA 0.043 4.594 4.550 0.001 0.000 0.292 131 Y C 1.847 177.949 175.900 0.337 0.000 1.130 131 Y CA 0.457 58.761 58.100 0.341 0.000 1.254 131 Y CB -0.646 37.934 38.460 0.199 0.000 1.000 131 Y HN 0.187 nan 8.280 nan 0.000 0.554 132 T N 0.595 114.985 114.554 -0.274 0.000 2.746 132 T HA -0.148 4.203 4.350 0.001 0.000 0.267 132 T C 2.047 176.893 174.700 0.244 0.000 1.039 132 T CA 1.747 63.867 62.100 0.033 0.000 1.142 132 T CB -0.628 68.194 68.868 -0.077 0.000 0.866 132 T HN 0.281 nan 8.240 nan 0.000 0.444 133 V N -0.141 119.762 119.914 -0.017 0.000 2.295 133 V HA -0.180 3.941 4.120 0.001 0.000 0.246 133 V C 2.092 178.200 176.094 0.022 0.000 1.049 133 V CA 1.456 63.631 62.300 -0.209 0.000 1.024 133 V CB -0.778 30.626 31.823 -0.698 0.000 0.648 133 V HN 0.597 nan 8.190 nan 0.000 0.447 134 W N -0.599 120.762 121.300 0.102 0.000 2.342 134 W HA -0.181 4.480 4.660 0.001 0.000 0.297 134 W C 2.616 179.294 176.519 0.265 0.000 1.213 134 W CA 1.767 59.192 57.345 0.134 0.000 1.251 134 W CB -0.524 29.020 29.460 0.140 0.000 1.136 134 W HN 0.330 nan 8.180 nan 0.000 0.526 135 H N -1.048 118.309 119.070 0.478 0.000 2.321 135 H HA -0.228 4.329 4.556 0.001 0.000 0.300 135 H C 2.060 177.639 175.328 0.418 0.000 1.087 135 H CA 2.012 58.316 56.048 0.426 0.000 1.319 135 H CB -0.675 29.320 29.762 0.388 0.000 1.379 135 H HN 0.159 nan 8.280 nan 0.000 0.501 136 F N 1.917 122.070 119.950 0.337 0.000 2.186 136 F HA -0.091 4.437 4.527 0.001 0.000 0.299 136 F C 2.985 178.906 175.800 0.201 0.000 1.090 136 F CA 1.458 59.613 58.000 0.257 0.000 1.307 136 F CB -0.413 38.803 39.000 0.360 0.000 1.019 136 F HN 0.045 nan 8.300 nan 0.000 0.489 137 R N 0.183 120.818 120.500 0.225 0.000 2.081 137 R HA -0.145 4.196 4.340 0.001 0.000 0.235 137 R C 2.412 178.853 176.300 0.235 0.000 1.131 137 R CA 1.537 57.730 56.100 0.154 0.000 0.960 137 R CB -0.192 30.134 30.300 0.043 0.000 0.856 137 R HN 0.230 nan 8.270 nan 0.000 0.436 138 R N -0.250 120.421 120.500 0.285 0.000 2.092 138 R HA -0.057 4.284 4.340 0.001 0.000 0.231 138 R C 2.279 178.687 176.300 0.181 0.000 1.119 138 R CA 1.301 57.610 56.100 0.348 0.000 0.970 138 R CB -0.222 30.295 30.300 0.362 0.000 0.864 138 R HN 0.102 nan 8.270 nan 0.000 0.440 139 V N 1.834 121.734 119.914 -0.023 0.000 2.282 139 V HA -0.276 3.845 4.120 0.001 0.000 0.249 139 V C 2.328 178.328 176.094 -0.157 0.000 1.057 139 V CA 1.814 64.046 62.300 -0.114 0.000 1.032 139 V CB -0.456 31.265 31.823 -0.169 0.000 0.645 139 V HN 0.297 nan 8.190 nan 0.000 0.447 140 L N -0.974 120.113 121.223 -0.228 0.000 2.083 140 L HA -0.169 4.171 4.340 0.001 0.000 0.209 140 L C 2.421 179.176 176.870 -0.192 0.000 1.083 140 L CA 1.317 56.026 54.840 -0.218 0.000 0.752 140 L CB -0.572 41.400 42.059 -0.145 0.000 0.899 140 L HN 0.299 nan 8.230 nan 0.000 0.433 141 L N -0.668 120.521 121.223 -0.057 0.000 2.042 141 L HA -0.215 4.126 4.340 0.001 0.000 0.210 141 L C 2.958 179.739 176.870 -0.148 0.000 1.076 141 L CA 1.152 55.948 54.840 -0.073 0.000 0.749 141 L CB -0.476 41.729 42.059 0.244 0.000 0.893 141 L HN 0.272 nan 8.230 nan 0.000 0.432 142 R N -0.730 119.676 120.500 -0.157 0.000 2.062 142 R HA 0.019 4.360 4.340 0.001 0.000 0.226 142 R C 2.436 178.617 176.300 -0.198 0.000 1.125 142 R CA 1.159 57.107 56.100 -0.255 0.000 0.966 142 R CB -0.862 29.254 30.300 -0.306 0.000 0.861 142 R HN 0.239 nan 8.270 nan 0.000 0.433 143 S N 1.563 117.162 115.700 -0.168 0.000 2.382 143 S HA -0.014 4.457 4.470 0.001 0.000 0.228 143 S C 1.923 176.429 174.600 -0.156 0.000 1.027 143 S CA 0.969 59.081 58.200 -0.145 0.000 0.991 143 S CB -0.107 63.014 63.200 -0.131 0.000 0.823 143 S HN 0.203 nan 8.310 nan 0.000 0.469 144 L N 1.081 122.185 121.223 -0.199 0.000 2.591 144 L HA 0.155 4.496 4.340 0.001 0.000 0.228 144 L C 0.135 176.883 176.870 -0.204 0.000 1.133 144 L CA 0.056 54.768 54.840 -0.212 0.000 0.880 144 L CB -0.287 41.594 42.059 -0.297 0.000 1.033 144 L HN 0.174 nan 8.230 nan 0.000 0.450 145 Q N 0.835 120.519 119.800 -0.193 0.000 2.452 145 Q HA -0.161 4.180 4.340 0.001 0.000 0.318 145 Q C -0.412 175.487 176.000 -0.168 0.000 1.386 145 Q CA 0.820 56.523 55.803 -0.167 0.000 0.872 145 Q CB -1.174 27.485 28.738 -0.131 0.000 1.151 145 Q HN 0.354 nan 8.270 nan 0.000 0.417 146 K N 1.334 121.604 120.400 -0.216 0.000 2.326 146 K HA 0.092 4.413 4.320 0.001 0.000 0.275 146 K C 0.360 176.903 176.600 -0.094 0.000 1.018 146 K CA -0.344 55.815 56.287 -0.213 0.000 0.962 146 K CB 0.511 32.783 32.500 -0.379 0.000 0.953 146 K HN 0.152 nan 8.250 nan 0.000 0.475 147 D N 3.193 123.559 120.400 -0.057 0.000 2.451 147 D HA -0.076 4.565 4.640 0.001 0.000 0.254 147 D C 0.857 177.180 176.300 0.039 0.000 1.204 147 D CA 0.203 54.200 54.000 -0.007 0.000 0.896 147 D CB 0.600 41.402 40.800 0.003 0.000 1.136 147 D HN 0.364 nan 8.370 nan 0.000 0.499 148 L N 3.158 124.417 121.223 0.059 0.000 2.313 148 L HA -0.109 4.232 4.340 0.001 0.000 0.214 148 L C 2.367 179.289 176.870 0.087 0.000 1.119 148 L CA 0.323 55.229 54.840 0.110 0.000 0.809 148 L CB -0.160 41.994 42.059 0.159 0.000 0.933 148 L HN 0.386 nan 8.230 nan 0.000 0.449 149 Q N 0.078 119.913 119.800 0.058 0.000 2.172 149 Q HA -0.201 4.140 4.340 0.001 0.000 0.200 149 Q C 1.949 177.981 176.000 0.053 0.000 0.964 149 Q CA 1.112 56.940 55.803 0.041 0.000 0.855 149 Q CB 0.096 28.849 28.738 0.025 0.000 0.918 149 Q HN 0.560 nan 8.270 nan 0.000 0.444 150 E N 0.774 121.015 120.200 0.069 0.000 2.110 150 E HA -0.228 4.123 4.350 0.001 0.000 0.193 150 E C 1.678 178.367 176.600 0.148 0.000 0.988 150 E CA 1.219 57.675 56.400 0.093 0.000 0.804 150 E CB 0.173 29.926 29.700 0.088 0.000 0.745 150 E HN 0.159 nan 8.360 nan 0.000 0.458 151 E N -0.107 120.196 120.200 0.172 0.000 2.152 151 E HA -0.138 4.212 4.350 0.001 0.000 0.192 151 E C 1.921 178.651 176.600 0.217 0.000 0.983 151 E CA 1.041 57.601 56.400 0.267 0.000 0.818 151 E CB -0.026 29.852 29.700 0.297 0.000 0.758 151 E HN 0.239 nan 8.360 nan 0.000 0.467 152 M N 0.676 120.331 119.600 0.092 0.000 2.159 152 M HA -0.129 4.352 4.480 0.001 0.000 0.263 152 M C 1.570 177.841 176.300 -0.048 0.000 1.063 152 M CA 1.185 56.474 55.300 -0.017 0.000 1.110 152 M CB -1.008 31.562 32.600 -0.050 0.000 1.374 152 M HN 0.153 nan 8.290 nan 0.000 0.411 153 N N -0.195 118.516 118.700 0.019 0.000 2.120 153 N HA -0.187 4.554 4.740 0.001 0.000 0.188 153 N C 1.625 177.154 175.510 0.032 0.000 1.024 153 N CA 1.141 54.197 53.050 0.010 0.000 0.852 153 N CB -0.714 37.802 38.487 0.048 0.000 1.003 153 N HN 0.436 nan 8.380 nan 0.000 0.424 154 Y N 1.089 121.387 120.300 -0.003 0.000 2.145 154 Y HA -0.107 4.443 4.550 0.001 0.000 0.286 154 Y C 2.223 178.114 175.900 -0.015 0.000 1.145 154 Y CA 1.113 59.218 58.100 0.008 0.000 1.148 154 Y CB -0.531 37.958 38.460 0.049 0.000 0.981 154 Y HN -0.047 nan 8.280 nan 0.000 0.507 155 I N 0.503 120.953 120.570 -0.201 0.000 2.394 155 I HA -0.170 4.001 4.170 0.001 0.000 0.251 155 I C 2.277 178.134 176.117 -0.433 0.000 1.136 155 I CA 1.261 62.351 61.300 -0.349 0.000 1.425 155 I CB -0.756 37.176 38.000 -0.112 0.000 1.079 155 I HN 0.497 nan 8.210 nan 0.000 0.425 156 I N 0.373 120.693 120.570 -0.416 0.000 2.226 156 I HA -0.157 4.014 4.170 0.001 0.000 0.245 156 I C 2.344 178.355 176.117 -0.178 0.000 1.100 156 I CA 1.935 62.959 61.300 -0.460 0.000 1.374 156 I CB -0.822 36.875 38.000 -0.504 0.000 1.057 156 I HN 0.085 nan 8.210 nan 0.000 0.413 157 A N 1.369 124.083 122.820 -0.177 0.000 1.877 157 A HA -0.097 4.224 4.320 0.001 0.000 0.216 157 A C 2.256 179.740 177.584 -0.167 0.000 1.186 157 A CA 1.976 53.941 52.037 -0.121 0.000 0.620 157 A CB -0.910 18.038 19.000 -0.086 0.000 0.822 157 A HN 0.518 nan 8.150 nan 0.000 0.443 158 I N 0.014 120.397 120.570 -0.312 0.000 2.226 158 I HA -0.215 3.956 4.170 0.001 0.000 0.245 158 I C 2.423 178.419 176.117 -0.202 0.000 1.100 158 I CA 1.275 62.408 61.300 -0.278 0.000 1.374 158 I CB -1.170 36.578 38.000 -0.419 0.000 1.057 158 I HN 0.307 nan 8.210 nan 0.000 0.413 159 I N 0.464 120.877 120.570 -0.262 0.000 2.226 159 I HA -0.247 3.924 4.170 0.001 0.000 0.245 159 I C 2.509 178.563 176.117 -0.105 0.000 1.100 159 I CA 1.037 62.169 61.300 -0.279 0.000 1.374 159 I CB -0.361 37.366 38.000 -0.455 0.000 1.057 159 I HN 0.208 nan 8.210 nan 0.000 0.413 160 E N 1.068 121.253 120.200 -0.026 0.000 2.097 160 E HA -0.284 4.066 4.350 0.001 0.000 0.196 160 E C 1.947 178.539 176.600 -0.013 0.000 1.000 160 E CA 1.971 58.370 56.400 -0.000 0.000 0.804 160 E CB -0.251 29.463 29.700 0.024 0.000 0.740 160 E HN 0.731 nan 8.360 nan 0.000 0.454 161 E N 0.126 120.308 120.200 -0.030 0.000 2.190 161 E HA -0.079 4.272 4.350 0.001 0.000 0.191 161 E C 0.580 177.179 176.600 -0.003 0.000 0.978 161 E CA 0.408 56.799 56.400 -0.015 0.000 0.839 161 E CB 0.077 29.765 29.700 -0.020 0.000 0.787 161 E HN 0.085 nan 8.360 nan 0.000 0.473 162 Q N 0.996 120.786 119.800 -0.016 0.000 3.075 162 Q HA 0.195 4.536 4.340 0.001 0.000 0.318 162 Q C -2.160 173.848 176.000 0.012 0.000 0.907 162 Q CA -1.522 54.286 55.803 0.009 0.000 0.882 162 Q CB 1.776 30.523 28.738 0.015 0.000 1.386 162 Q HN 0.209 nan 8.270 nan 0.000 0.408 163 P HA -0.071 nan 4.420 nan 0.000 0.241 163 P C -0.092 177.399 177.300 0.318 0.000 1.191 163 P CA 0.532 63.752 63.100 0.200 0.000 0.771 163 P CB 0.352 32.182 31.700 0.217 0.000 0.929 164 K N 1.313 121.818 120.400 0.174 0.000 2.559 164 K HA 0.224 4.545 4.320 0.001 0.000 0.236 164 K C 0.034 176.660 176.600 0.043 0.000 1.185 164 K CA -0.174 56.215 56.287 0.171 0.000 1.157 164 K CB -0.059 32.529 32.500 0.147 0.000 1.782 164 K HN 0.030 nan 8.250 nan 0.000 0.419 165 N N 0.848 119.448 118.700 -0.168 0.000 2.493 165 N HA 0.061 4.802 4.740 0.001 0.000 0.279 165 N C -0.149 175.148 175.510 -0.355 0.000 1.082 165 N CA -0.322 52.642 53.050 -0.144 0.000 0.963 165 N CB 0.822 39.301 38.487 -0.014 0.000 1.627 165 N HN 0.088 nan 8.380 nan 0.000 0.499 166 Y N 2.035 122.211 120.300 -0.206 0.000 2.242 166 Y HA -0.114 4.437 4.550 0.001 0.000 0.291 166 Y C 2.100 177.940 175.900 -0.100 0.000 1.137 166 Y CA 1.379 59.401 58.100 -0.129 0.000 1.181 166 Y CB 0.285 38.754 38.460 0.014 0.000 0.989 166 Y HN 0.592 nan 8.280 nan 0.000 0.527 167 Q N -0.220 119.576 119.800 -0.008 0.000 2.084 167 Q HA -0.145 4.195 4.340 0.001 0.000 0.202 167 Q C 2.556 178.163 176.000 -0.654 0.000 0.978 167 Q CA 1.944 57.556 55.803 -0.317 0.000 0.844 167 Q CB -0.797 27.673 28.738 -0.447 0.000 0.898 167 Q HN 0.541 nan 8.270 nan 0.000 0.426 168 V N -3.137 116.442 119.914 -0.558 0.000 2.427 168 V HA -0.176 3.945 4.120 0.001 0.000 0.248 168 V C 1.610 177.383 176.094 -0.535 0.000 1.051 168 V CA 1.466 63.365 62.300 -0.668 0.000 1.048 168 V CB -1.049 30.482 31.823 -0.487 0.000 0.666 168 V HN 0.348 nan 8.190 nan 0.000 0.456 169 W N 0.212 121.323 121.300 -0.316 0.000 2.409 169 W HA 0.018 4.679 4.660 0.001 0.000 0.299 169 W C 2.699 179.068 176.519 -0.250 0.000 1.203 169 W CA 1.496 58.670 57.345 -0.285 0.000 1.298 169 W CB -0.608 28.731 29.460 -0.202 0.000 1.127 169 W HN 0.414 nan 8.180 nan 0.000 0.528 170 H N -1.303 117.738 119.070 -0.049 0.000 2.353 170 H HA -0.239 4.318 4.556 0.001 0.000 0.300 170 H C 2.068 177.274 175.328 -0.204 0.000 1.090 170 H CA 2.484 58.462 56.048 -0.118 0.000 1.327 170 H CB -0.555 29.155 29.762 -0.086 0.000 1.383 170 H HN 0.169 nan 8.280 nan 0.000 0.508 171 H N 0.174 118.956 119.070 -0.480 0.000 2.352 171 H HA -0.089 4.468 4.556 0.001 0.000 0.299 171 H C 2.625 177.693 175.328 -0.435 0.000 1.097 171 H CA 2.069 57.818 56.048 -0.498 0.000 1.311 171 H CB -0.094 29.335 29.762 -0.553 0.000 1.377 171 H HN 0.281 nan 8.280 nan 0.000 0.504 172 R N 0.222 120.508 120.500 -0.357 0.000 2.081 172 R HA -0.143 4.198 4.340 0.001 0.000 0.235 172 R C 2.552 178.693 176.300 -0.265 0.000 1.131 172 R CA 1.592 57.485 56.100 -0.346 0.000 0.960 172 R CB -0.170 29.871 30.300 -0.432 0.000 0.856 172 R HN 0.315 nan 8.270 nan 0.000 0.436 173 R N 0.086 120.420 120.500 -0.277 0.000 2.081 173 R HA -0.108 4.233 4.340 0.001 0.000 0.235 173 R C 2.009 178.055 176.300 -0.423 0.000 1.131 173 R CA 1.753 57.652 56.100 -0.334 0.000 0.960 173 R CB -0.242 29.706 30.300 -0.586 0.000 0.856 173 R HN 0.135 nan 8.270 nan 0.000 0.436 174 V N 1.502 121.026 119.914 -0.651 0.000 2.343 174 V HA -0.259 3.862 4.120 0.001 0.000 0.247 174 V C 2.385 177.958 176.094 -0.868 0.000 1.051 174 V CA 1.752 63.557 62.300 -0.825 0.000 1.036 174 V CB -0.401 30.789 31.823 -1.055 0.000 0.654 174 V HN 0.351 nan 8.190 nan 0.000 0.451 175 L N -0.618 120.200 121.223 -0.675 0.000 2.046 175 L HA -0.147 4.194 4.340 0.001 0.000 0.208 175 L C 2.479 179.303 176.870 -0.075 0.000 1.077 175 L CA 1.149 55.768 54.840 -0.369 0.000 0.747 175 L CB -0.688 41.207 42.059 -0.274 0.000 0.896 175 L HN 0.196 nan 8.230 nan 0.000 0.432 176 V N -0.123 119.787 119.914 -0.007 0.000 2.343 176 V HA -0.262 3.859 4.120 0.001 0.000 0.247 176 V C 2.376 178.652 176.094 0.304 0.000 1.051 176 V CA 1.735 64.136 62.300 0.169 0.000 1.036 176 V CB -0.468 31.550 31.823 0.325 0.000 0.654 176 V HN 0.449 nan 8.190 nan 0.000 0.451 177 E N -0.884 119.502 120.200 0.309 0.000 2.058 177 E HA -0.254 4.097 4.350 0.001 0.000 0.194 177 E C 2.128 178.938 176.600 0.350 0.000 0.997 177 E CA 1.818 58.425 56.400 0.345 0.000 0.801 177 E CB -0.220 29.614 29.700 0.223 0.000 0.746 177 E HN 0.640 nan 8.360 nan 0.000 0.450 178 W N 0.713 122.073 121.300 0.100 0.000 2.335 178 W HA -0.104 4.557 4.660 0.001 0.000 0.311 178 W C 2.053 178.608 176.519 0.061 0.000 1.213 178 W CA 0.752 58.132 57.345 0.058 0.000 1.274 178 W CB -0.904 28.564 29.460 0.013 0.000 1.148 178 W HN 0.111 nan 8.180 nan 0.000 0.498 179 L N 0.261 121.665 121.223 0.301 0.000 2.418 179 L HA -0.023 4.317 4.340 0.001 0.000 0.218 179 L C 1.135 178.102 176.870 0.162 0.000 1.125 179 L CA 0.636 55.585 54.840 0.182 0.000 0.835 179 L CB -0.608 41.525 42.059 0.123 0.000 0.953 179 L HN -0.062 nan 8.230 nan 0.000 0.454 180 K N 0.713 121.250 120.400 0.228 0.000 3.077 180 K HA -0.233 4.087 4.320 0.001 0.000 0.264 180 K C -0.340 176.364 176.600 0.175 0.000 1.008 180 K CA 0.725 57.180 56.287 0.281 0.000 0.740 180 K CB -1.529 31.102 32.500 0.219 0.000 1.273 180 K HN 0.245 nan 8.250 nan 0.000 0.477 181 D N 0.091 120.509 120.400 0.030 0.000 2.402 181 D HA 0.191 4.832 4.640 0.001 0.000 0.252 181 D C -2.012 174.100 176.300 -0.314 0.000 1.294 181 D CA -2.034 51.895 54.000 -0.118 0.000 0.948 181 D CB 1.382 42.158 40.800 -0.040 0.000 1.202 181 D HN -0.084 nan 8.370 nan 0.000 0.561 182 P HA 0.074 nan 4.420 nan 0.000 0.268 182 P C 0.809 177.903 177.300 -0.344 0.000 1.329 182 P CA 0.003 62.679 63.100 -0.706 0.000 0.899 182 P CB 0.290 31.150 31.700 -1.400 0.000 1.378 183 S N -0.295 115.270 115.700 -0.226 0.000 2.481 183 S HA -0.105 4.366 4.470 0.001 0.000 0.231 183 S C 1.729 176.276 174.600 -0.089 0.000 0.996 183 S CA 0.644 58.761 58.200 -0.138 0.000 0.942 183 S CB -0.746 62.397 63.200 -0.095 0.000 0.768 183 S HN 0.212 nan 8.310 nan 0.000 0.520 184 Q N -0.028 119.727 119.800 -0.075 0.000 2.392 184 Q HA 0.163 4.504 4.340 0.001 0.000 0.203 184 Q C 1.495 177.513 176.000 0.030 0.000 0.917 184 Q CA 0.216 56.004 55.803 -0.025 0.000 0.939 184 Q CB 0.115 28.832 28.738 -0.036 0.000 1.063 184 Q HN 0.484 nan 8.270 nan 0.000 0.516 185 E N 1.196 121.400 120.200 0.006 0.000 2.047 185 E HA -0.105 4.246 4.350 0.001 0.000 0.191 185 E C 2.024 178.687 176.600 0.105 0.000 0.987 185 E CA 0.900 57.368 56.400 0.113 0.000 0.799 185 E CB -0.115 29.618 29.700 0.055 0.000 0.752 185 E HN 0.353 nan 8.360 nan 0.000 0.449 186 L N 0.730 121.936 121.223 -0.029 0.000 2.093 186 L HA -0.135 4.205 4.340 0.001 0.000 0.208 186 L C 2.618 179.409 176.870 -0.132 0.000 1.085 186 L CA 1.236 56.006 54.840 -0.118 0.000 0.755 186 L CB -0.353 41.600 42.059 -0.176 0.000 0.904 186 L HN 0.163 nan 8.230 nan 0.000 0.435 187 E N 0.249 120.414 120.200 -0.057 0.000 2.107 187 E HA -0.246 4.105 4.350 0.001 0.000 0.191 187 E C 2.157 178.761 176.600 0.006 0.000 0.982 187 E CA 0.958 57.333 56.400 -0.041 0.000 0.809 187 E CB -0.073 29.622 29.700 -0.008 0.000 0.756 187 E HN 0.355 nan 8.360 nan 0.000 0.459 188 F N 1.491 121.412 119.950 -0.049 0.000 2.075 188 F HA -0.150 4.378 4.527 0.001 0.000 0.297 188 F C 1.889 177.686 175.800 -0.004 0.000 1.113 188 F CA 1.600 59.584 58.000 -0.027 0.000 1.218 188 F CB -0.349 38.639 39.000 -0.020 0.000 0.984 188 F HN -0.006 nan 8.300 nan 0.000 0.472 189 I N 0.678 121.145 120.570 -0.172 0.000 2.208 189 I HA -0.320 3.851 4.170 0.001 0.000 0.245 189 I C 2.709 178.633 176.117 -0.322 0.000 1.097 189 I CA 1.291 62.434 61.300 -0.261 0.000 1.363 189 I CB -1.050 36.914 38.000 -0.060 0.000 1.051 189 I HN 0.282 nan 8.210 nan 0.000 0.413 190 A N 0.266 122.928 122.820 -0.263 0.000 1.978 190 A HA -0.314 4.007 4.320 0.001 0.000 0.220 190 A C 1.983 179.491 177.584 -0.126 0.000 1.170 190 A CA 2.413 54.346 52.037 -0.174 0.000 0.636 190 A CB -0.730 18.169 19.000 -0.168 0.000 0.810 190 A HN 0.488 nan 8.150 nan 0.000 0.448 191 D N -0.589 119.699 120.400 -0.187 0.000 2.149 191 D HA -0.107 4.534 4.640 0.001 0.000 0.201 191 D C 1.747 177.931 176.300 -0.194 0.000 0.972 191 D CA 1.016 54.921 54.000 -0.157 0.000 0.835 191 D CB -0.066 40.650 40.800 -0.141 0.000 0.966 191 D HN 0.285 nan 8.370 nan 0.000 0.476 192 I N 0.612 120.983 120.570 -0.330 0.000 2.226 192 I HA -0.195 3.976 4.170 0.001 0.000 0.245 192 I C 2.261 178.293 176.117 -0.141 0.000 1.100 192 I CA 0.944 62.104 61.300 -0.234 0.000 1.374 192 I CB -0.984 36.872 38.000 -0.239 0.000 1.057 192 I HN 0.243 nan 8.210 nan 0.000 0.413 193 L N 0.193 121.309 121.223 -0.178 0.000 2.291 193 L HA -0.132 4.208 4.340 0.001 0.000 0.214 193 L C 2.237 179.082 176.870 -0.042 0.000 1.120 193 L CA 0.734 55.489 54.840 -0.141 0.000 0.799 193 L CB -0.655 41.262 42.059 -0.237 0.000 0.925 193 L HN 0.387 nan 8.230 nan 0.000 0.446 194 N N 0.031 118.709 118.700 -0.037 0.000 2.381 194 N HA -0.186 4.555 4.740 0.001 0.000 0.182 194 N C 1.655 177.161 175.510 -0.007 0.000 1.025 194 N CA 0.958 54.002 53.050 -0.010 0.000 0.888 194 N CB 0.255 38.736 38.487 -0.010 0.000 0.965 194 N HN 0.534 nan 8.380 nan 0.000 0.438 195 Q N -0.797 118.993 119.800 -0.017 0.000 2.324 195 Q HA 0.034 4.375 4.340 0.001 0.000 0.207 195 Q C -0.425 175.584 176.000 0.015 0.000 0.928 195 Q CA 0.530 56.333 55.803 -0.001 0.000 0.890 195 Q CB 0.608 29.341 28.738 -0.007 0.000 1.001 195 Q HN 0.103 nan 8.270 nan 0.000 0.517 196 D N -0.857 119.552 120.400 0.015 0.000 2.336 196 D HA 0.284 4.925 4.640 0.001 0.000 0.248 196 D C -0.496 175.836 176.300 0.054 0.000 1.326 196 D CA -0.294 53.731 54.000 0.042 0.000 0.973 196 D CB 1.248 42.080 40.800 0.053 0.000 1.255 196 D HN 0.071 nan 8.370 nan 0.000 0.558 197 A N 3.653 126.527 122.820 0.091 0.000 2.239 197 A HA -0.004 4.317 4.320 0.001 0.000 0.209 197 A C 1.341 179.137 177.584 0.352 0.000 1.171 197 A CA 0.720 52.854 52.037 0.163 0.000 0.768 197 A CB 0.032 19.116 19.000 0.142 0.000 0.790 197 A HN 0.467 nan 8.150 nan 0.000 0.478 198 K N -0.036 120.524 120.400 0.266 0.000 2.413 198 K HA 0.087 4.408 4.320 0.001 0.000 0.204 198 K C 0.066 176.839 176.600 0.288 0.000 1.041 198 K CA -0.407 56.070 56.287 0.317 0.000 1.082 198 K CB 0.264 32.868 32.500 0.174 0.000 0.871 198 K HN 0.318 nan 8.250 nan 0.000 0.535 199 N N 1.368 120.175 118.700 0.178 0.000 2.414 199 N HA -0.120 4.621 4.740 0.001 0.000 0.268 199 N C 0.468 176.020 175.510 0.069 0.000 1.286 199 N CA 0.472 53.572 53.050 0.084 0.000 0.896 199 N CB 0.324 38.816 38.487 0.008 0.000 1.093 199 N HN 0.188 nan 8.380 nan 0.000 0.480 200 Y N 4.942 125.175 120.300 -0.111 0.000 2.181 200 Y HA -0.201 4.350 4.550 0.001 0.000 0.288 200 Y C 2.100 177.791 175.900 -0.349 0.000 1.146 200 Y CA 1.612 59.601 58.100 -0.186 0.000 1.164 200 Y CB 0.045 38.315 38.460 -0.317 0.000 0.982 200 Y HN 0.706 nan 8.280 nan 0.000 0.515 201 H N -1.021 117.894 119.070 -0.258 0.000 2.387 201 H HA -0.112 4.445 4.556 0.001 0.000 0.299 201 H C 2.322 176.971 175.328 -1.131 0.000 1.090 201 H CA 1.214 56.833 56.048 -0.714 0.000 1.332 201 H CB -0.670 28.399 29.762 -1.156 0.000 1.386 201 H HN 0.498 nan 8.280 nan 0.000 0.516 202 A N 0.857 123.075 122.820 -1.003 0.000 1.873 202 A HA -0.159 4.162 4.320 0.001 0.000 0.215 202 A C 2.288 179.534 177.584 -0.564 0.000 1.186 202 A CA 1.176 52.617 52.037 -0.994 0.000 0.616 202 A CB -1.145 17.497 19.000 -0.596 0.000 0.823 202 A HN 0.420 nan 8.150 nan 0.000 0.442 203 W N -0.282 120.814 121.300 -0.341 0.000 2.358 203 W HA -0.159 4.502 4.660 0.001 0.000 0.303 203 W C 2.647 178.983 176.519 -0.305 0.000 1.208 203 W CA 1.472 58.646 57.345 -0.285 0.000 1.274 203 W CB -0.208 29.051 29.460 -0.334 0.000 1.138 203 W HN 0.498 nan 8.180 nan 0.000 0.515 204 Q N -0.479 119.236 119.800 -0.142 0.000 2.084 204 Q HA -0.300 4.041 4.340 0.001 0.000 0.202 204 Q C 2.097 178.117 176.000 0.033 0.000 0.978 204 Q CA 2.041 57.783 55.803 -0.102 0.000 0.844 204 Q CB -0.362 28.326 28.738 -0.083 0.000 0.898 204 Q HN 0.392 nan 8.270 nan 0.000 0.426 205 H N -0.023 118.988 119.070 -0.098 0.000 2.389 205 H HA -0.011 4.546 4.556 0.001 0.000 0.299 205 H C 2.057 177.496 175.328 0.186 0.000 1.081 205 H CA 1.802 57.913 56.048 0.106 0.000 1.345 205 H CB 0.126 29.966 29.762 0.130 0.000 1.393 205 H HN 0.117 nan 8.280 nan 0.000 0.520 206 R N 0.060 120.586 120.500 0.042 0.000 2.081 206 R HA -0.149 4.192 4.340 0.001 0.000 0.235 206 R C 2.303 178.587 176.300 -0.028 0.000 1.131 206 R CA 1.927 58.014 56.100 -0.021 0.000 0.960 206 R CB 0.002 30.269 30.300 -0.054 0.000 0.856 206 R HN 0.524 nan 8.270 nan 0.000 0.436 207 Q N -1.091 118.672 119.800 -0.062 0.000 2.084 207 Q HA -0.236 4.105 4.340 0.001 0.000 0.202 207 Q C 1.755 177.773 176.000 0.031 0.000 0.978 207 Q CA 1.764 57.453 55.803 -0.190 0.000 0.844 207 Q CB -0.274 28.088 28.738 -0.626 0.000 0.898 207 Q HN 0.476 nan 8.270 nan 0.000 0.426 208 W N 0.900 122.149 121.300 -0.084 0.000 2.355 208 W HA -0.211 4.450 4.660 0.001 0.000 0.309 208 W C 1.877 178.377 176.519 -0.031 0.000 1.206 208 W CA 1.378 58.707 57.345 -0.026 0.000 1.284 208 W CB -0.412 29.041 29.460 -0.012 0.000 1.145 208 W HN -0.177 nan 8.180 nan 0.000 0.502 209 V N 1.461 121.279 119.914 -0.161 0.000 2.287 209 V HA -0.354 3.767 4.120 0.001 0.000 0.248 209 V C 2.294 178.224 176.094 -0.273 0.000 1.053 209 V CA 2.300 64.412 62.300 -0.314 0.000 1.027 209 V CB -0.990 30.716 31.823 -0.196 0.000 0.646 209 V HN 0.252 nan 8.190 nan 0.000 0.447 210 I N -0.586 119.810 120.570 -0.291 0.000 2.179 210 I HA -0.324 3.847 4.170 0.001 0.000 0.242 210 I C 2.665 178.335 176.117 -0.744 0.000 1.088 210 I CA 1.983 62.976 61.300 -0.511 0.000 1.357 210 I CB -0.300 37.397 38.000 -0.504 0.000 1.051 210 I HN 0.371 nan 8.210 nan 0.000 0.409 211 Q N 0.479 119.991 119.800 -0.480 0.000 2.046 211 Q HA -0.208 4.133 4.340 0.001 0.000 0.200 211 Q C 2.155 178.015 176.000 -0.234 0.000 0.975 211 Q CA 1.354 57.024 55.803 -0.222 0.000 0.836 211 Q CB 0.168 28.999 28.738 0.156 0.000 0.896 211 Q HN 0.332 nan 8.270 nan 0.000 0.428 212 E N -0.359 119.570 120.200 -0.452 0.000 2.106 212 E HA -0.130 4.220 4.350 0.001 0.000 0.192 212 E C 1.216 177.391 176.600 -0.709 0.000 0.984 212 E CA 0.963 56.972 56.400 -0.652 0.000 0.806 212 E CB 0.032 29.042 29.700 -1.151 0.000 0.750 212 E HN 0.397 nan 8.360 nan 0.000 0.458 213 F N 0.106 119.820 119.950 -0.393 0.000 2.664 213 F HA 0.275 4.803 4.527 0.001 0.000 0.303 213 F C 0.231 175.904 175.800 -0.212 0.000 1.092 213 F CA -0.324 57.514 58.000 -0.270 0.000 1.305 213 F CB 0.189 39.023 39.000 -0.278 0.000 1.054 213 F HN -0.283 nan 8.300 nan 0.000 0.565 214 R N 1.052 121.472 120.500 -0.133 0.000 3.205 214 R HA -0.190 4.151 4.340 0.001 0.000 0.249 214 R C -0.697 175.512 176.300 -0.152 0.000 0.937 214 R CA 0.218 56.261 56.100 -0.095 0.000 0.641 214 R CB -2.254 28.115 30.300 0.115 0.000 1.114 214 R HN 0.351 nan 8.270 nan 0.000 0.451 215 L N -0.113 120.873 121.223 -0.395 0.000 2.956 215 L HA 0.176 4.517 4.340 0.001 0.000 0.232 215 L C 0.948 177.686 176.870 -0.220 0.000 1.291 215 L CA -0.267 54.438 54.840 -0.226 0.000 1.122 215 L CB -0.038 41.903 42.059 -0.197 0.000 1.461 215 L HN 0.354 nan 8.230 nan 0.000 0.470 216 W N -0.752 120.546 121.300 -0.004 0.000 2.737 216 W HA -0.001 4.660 4.660 0.001 0.000 0.262 216 W C 1.775 178.287 176.519 -0.011 0.000 1.282 216 W CA -0.170 57.169 57.345 -0.011 0.000 1.386 216 W CB 0.156 29.588 29.460 -0.048 0.000 1.099 216 W HN 0.314 nan 8.180 nan 0.000 0.621 217 D N 0.253 120.761 120.400 0.180 0.000 2.149 217 D HA -0.173 4.468 4.640 0.001 0.000 0.198 217 D C 1.430 177.777 176.300 0.077 0.000 0.990 217 D CA 1.279 55.343 54.000 0.107 0.000 0.839 217 D CB -0.385 40.454 40.800 0.066 0.000 0.948 217 D HN 0.174 nan 8.370 nan 0.000 0.460 218 N N -0.078 118.662 118.700 0.067 0.000 2.205 218 N HA -0.026 4.715 4.740 0.001 0.000 0.201 218 N C 1.229 176.796 175.510 0.095 0.000 1.128 218 N CA 0.066 53.152 53.050 0.058 0.000 0.867 218 N CB 0.849 39.354 38.487 0.029 0.000 0.996 218 N HN 0.123 nan 8.380 nan 0.000 0.503 219 E N 0.860 121.136 120.200 0.127 0.000 2.152 219 E HA -0.001 4.350 4.350 0.001 0.000 0.192 219 E C 1.682 178.396 176.600 0.190 0.000 0.983 219 E CA 0.421 56.936 56.400 0.191 0.000 0.818 219 E CB -0.061 29.774 29.700 0.224 0.000 0.758 219 E HN 0.069 nan 8.360 nan 0.000 0.467 220 L N 1.031 122.323 121.223 0.115 0.000 2.083 220 L HA -0.154 4.187 4.340 0.001 0.000 0.209 220 L C 2.368 179.244 176.870 0.010 0.000 1.083 220 L CA 2.065 56.927 54.840 0.036 0.000 0.752 220 L CB -0.745 41.305 42.059 -0.015 0.000 0.899 220 L HN 0.294 nan 8.230 nan 0.000 0.433 221 Q N -2.022 117.803 119.800 0.041 0.000 2.084 221 Q HA -0.300 4.041 4.340 0.001 0.000 0.202 221 Q C 2.281 178.324 176.000 0.071 0.000 0.978 221 Q CA 2.051 57.874 55.803 0.033 0.000 0.844 221 Q CB -0.441 28.326 28.738 0.047 0.000 0.898 221 Q HN 0.599 nan 8.270 nan 0.000 0.426 222 Y N 0.282 120.584 120.300 0.002 0.000 2.181 222 Y HA -0.190 4.361 4.550 0.001 0.000 0.288 222 Y C 1.994 177.906 175.900 0.019 0.000 1.146 222 Y CA 1.414 59.525 58.100 0.018 0.000 1.164 222 Y CB -0.358 38.128 38.460 0.043 0.000 0.982 222 Y HN -0.029 nan 8.280 nan 0.000 0.515 223 V N 0.572 120.478 119.914 -0.014 0.000 2.332 223 V HA -0.318 3.803 4.120 0.001 0.000 0.248 223 V C 2.044 177.993 176.094 -0.241 0.000 1.055 223 V CA 2.305 64.517 62.300 -0.148 0.000 1.038 223 V CB -0.649 31.115 31.823 -0.098 0.000 0.651 223 V HN 0.380 nan 8.190 nan 0.000 0.450 224 D N -0.770 119.515 120.400 -0.191 0.000 2.144 224 D HA -0.196 4.445 4.640 0.001 0.000 0.199 224 D C 2.159 178.368 176.300 -0.152 0.000 0.984 224 D CA 1.339 55.226 54.000 -0.190 0.000 0.834 224 D CB -0.233 40.474 40.800 -0.156 0.000 0.955 224 D HN 0.544 nan 8.370 nan 0.000 0.465 225 Q N 0.223 119.933 119.800 -0.149 0.000 2.050 225 Q HA -0.127 4.214 4.340 0.001 0.000 0.202 225 Q C 2.296 178.190 176.000 -0.178 0.000 0.980 225 Q CA 0.954 56.675 55.803 -0.137 0.000 0.840 225 Q CB -0.091 28.576 28.738 -0.118 0.000 0.898 225 Q HN 0.292 nan 8.270 nan 0.000 0.424 226 L N 0.391 121.446 121.223 -0.280 0.000 2.156 226 L HA -0.147 4.194 4.340 0.001 0.000 0.208 226 L C 2.423 179.188 176.870 -0.174 0.000 1.095 226 L CA 0.526 55.227 54.840 -0.231 0.000 0.770 226 L CB -0.309 41.590 42.059 -0.266 0.000 0.914 226 L HN 0.321 nan 8.230 nan 0.000 0.439 227 L N -0.468 120.621 121.223 -0.223 0.000 2.141 227 L HA -0.175 4.166 4.340 0.001 0.000 0.209 227 L C 2.705 179.516 176.870 -0.099 0.000 1.094 227 L CA 0.953 55.660 54.840 -0.222 0.000 0.763 227 L CB -0.412 41.443 42.059 -0.341 0.000 0.908 227 L HN 0.216 nan 8.230 nan 0.000 0.437 228 K N 0.285 120.637 120.400 -0.079 0.000 2.097 228 K HA -0.149 4.172 4.320 0.001 0.000 0.205 228 K C 1.903 178.487 176.600 -0.027 0.000 1.050 228 K CA 1.261 57.526 56.287 -0.036 0.000 0.938 228 K CB 0.009 32.490 32.500 -0.032 0.000 0.718 228 K HN 0.457 nan 8.250 nan 0.000 0.442 229 E N 0.142 120.317 120.200 -0.041 0.000 2.072 229 E HA -0.125 4.226 4.350 0.001 0.000 0.191 229 E C 0.239 176.837 176.600 -0.004 0.000 0.985 229 E CA 0.762 57.149 56.400 -0.021 0.000 0.801 229 E CB 0.167 29.849 29.700 -0.029 0.000 0.750 229 E HN 0.080 nan 8.360 nan 0.000 0.452 230 D N -0.253 120.142 120.400 -0.008 0.000 2.319 230 D HA 0.011 4.651 4.640 0.001 0.000 0.237 230 D C -0.108 176.213 176.300 0.035 0.000 1.353 230 D CA -0.192 53.821 54.000 0.022 0.000 0.992 230 D CB 1.476 42.296 40.800 0.034 0.000 1.368 230 D HN -0.108 nan 8.370 nan 0.000 0.564 231 V N 4.528 124.481 119.914 0.065 0.000 3.078 231 V HA -0.027 4.094 4.120 0.001 0.000 0.265 231 V C 1.609 177.886 176.094 0.306 0.000 1.122 231 V CA 1.450 63.836 62.300 0.144 0.000 1.141 231 V CB -0.317 31.587 31.823 0.135 0.000 0.735 231 V HN 0.397 nan 8.190 nan 0.000 0.498 232 R N 0.481 121.094 120.500 0.189 0.000 2.317 232 R HA 0.125 4.466 4.340 0.001 0.000 0.208 232 R C 0.699 177.108 176.300 0.182 0.000 0.914 232 R CA -0.122 56.085 56.100 0.180 0.000 1.060 232 R CB -0.210 30.153 30.300 0.105 0.000 1.015 232 R HN 0.355 nan 8.270 nan 0.000 0.498 233 N N 1.676 120.480 118.700 0.174 0.000 2.402 233 N HA -0.058 4.682 4.740 0.001 0.000 0.259 233 N C 0.366 175.972 175.510 0.160 0.000 1.167 233 N CA 0.200 53.317 53.050 0.111 0.000 0.949 233 N CB 0.563 39.076 38.487 0.044 0.000 1.212 233 N HN 0.030 nan 8.380 nan 0.000 0.493 234 N N 1.779 120.556 118.700 0.128 0.000 2.223 234 N HA -0.091 4.650 4.740 0.001 0.000 0.185 234 N C 1.077 176.566 175.510 -0.036 0.000 1.016 234 N CA 1.178 54.298 53.050 0.116 0.000 0.863 234 N CB 0.243 38.752 38.487 0.037 0.000 0.983 234 N HN 0.380 nan 8.380 nan 0.000 0.429 235 S N -0.984 114.595 115.700 -0.202 0.000 2.399 235 S HA -0.079 4.392 4.470 0.001 0.000 0.231 235 S C 1.907 176.012 174.600 -0.826 0.000 1.022 235 S CA 0.975 58.817 58.200 -0.597 0.000 0.983 235 S CB -0.173 62.533 63.200 -0.824 0.000 0.803 235 S HN 0.187 nan 8.310 nan 0.000 0.480 236 V N -0.284 119.304 119.914 -0.542 0.000 2.488 236 V HA -0.083 4.038 4.120 0.001 0.000 0.246 236 V C 1.833 177.685 176.094 -0.404 0.000 1.046 236 V CA 1.092 63.072 62.300 -0.534 0.000 1.053 236 V CB -0.784 30.822 31.823 -0.361 0.000 0.679 236 V HN 0.562 nan 8.190 nan 0.000 0.458 237 W N 0.729 121.872 121.300 -0.262 0.000 2.363 237 W HA -0.188 4.473 4.660 0.001 0.000 0.296 237 W C 2.500 178.931 176.519 -0.146 0.000 1.212 237 W CA 1.752 58.945 57.345 -0.253 0.000 1.260 237 W CB -0.611 28.724 29.460 -0.208 0.000 1.131 237 W HN 0.304 nan 8.180 nan 0.000 0.530 238 N N 0.265 118.993 118.700 0.048 0.000 2.120 238 N HA -0.253 4.487 4.740 0.001 0.000 0.188 238 N C 1.736 177.285 175.510 0.066 0.000 1.024 238 N CA 1.794 54.868 53.050 0.041 0.000 0.852 238 N CB -0.364 38.061 38.487 -0.104 0.000 1.003 238 N HN 0.044 nan 8.380 nan 0.000 0.424 239 Q N 0.642 120.361 119.800 -0.135 0.000 2.167 239 Q HA -0.038 4.302 4.340 0.001 0.000 0.202 239 Q C 2.076 178.186 176.000 0.184 0.000 0.970 239 Q CA 1.281 57.089 55.803 0.009 0.000 0.855 239 Q CB -0.209 28.426 28.738 -0.172 0.000 0.911 239 Q HN 0.343 nan 8.270 nan 0.000 0.438 240 R N -1.019 119.515 120.500 0.056 0.000 2.083 240 R HA -0.210 4.131 4.340 0.001 0.000 0.237 240 R C 2.344 178.817 176.300 0.289 0.000 1.137 240 R CA 1.677 57.819 56.100 0.069 0.000 0.951 240 R CB -0.472 29.729 30.300 -0.165 0.000 0.851 240 R HN 0.498 nan 8.270 nan 0.000 0.434 241 H N -0.412 118.879 119.070 0.368 0.000 2.353 241 H HA -0.177 4.379 4.556 0.001 0.000 0.300 241 H C 1.861 177.430 175.328 0.401 0.000 1.090 241 H CA 1.914 58.280 56.048 0.530 0.000 1.327 241 H CB -0.265 29.796 29.762 0.498 0.000 1.383 241 H HN 0.251 nan 8.280 nan 0.000 0.508 242 F N 1.078 121.235 119.950 0.344 0.000 2.126 242 F HA -0.208 4.319 4.527 0.001 0.000 0.299 242 F C 2.364 178.301 175.800 0.229 0.000 1.096 242 F CA 1.465 59.635 58.000 0.282 0.000 1.255 242 F CB -0.665 38.490 39.000 0.259 0.000 0.997 242 F HN -0.048 nan 8.300 nan 0.000 0.479 243 V N 0.766 120.807 119.914 0.212 0.000 2.307 243 V HA -0.292 3.829 4.120 0.001 0.000 0.245 243 V C 2.439 178.421 176.094 -0.187 0.000 1.045 243 V CA 2.166 64.515 62.300 0.082 0.000 1.024 243 V CB -0.574 31.376 31.823 0.211 0.000 0.651 243 V HN 0.362 nan 8.190 nan 0.000 0.449 244 I N -0.172 120.291 120.570 -0.179 0.000 2.179 244 I HA -0.226 3.945 4.170 0.001 0.000 0.242 244 I C 2.618 178.437 176.117 -0.497 0.000 1.088 244 I CA 1.578 62.635 61.300 -0.406 0.000 1.357 244 I CB -0.488 37.155 38.000 -0.595 0.000 1.051 244 I HN 0.223 nan 8.210 nan 0.000 0.409 245 S N 0.636 116.114 115.700 -0.370 0.000 2.387 245 S HA -0.163 4.308 4.470 0.001 0.000 0.230 245 S C 1.597 175.996 174.600 -0.335 0.000 1.035 245 S CA 1.354 59.401 58.200 -0.254 0.000 1.014 245 S CB -0.302 62.843 63.200 -0.092 0.000 0.836 245 S HN 0.456 nan 8.310 nan 0.000 0.466 246 N N 0.097 118.476 118.700 -0.534 0.000 2.280 246 N HA 0.065 4.806 4.740 0.001 0.000 0.192 246 N C 1.256 176.220 175.510 -0.910 0.000 1.109 246 N CA 0.878 53.467 53.050 -0.768 0.000 0.855 246 N CB 0.557 38.321 38.487 -1.205 0.000 0.974 246 N HN 0.605 nan 8.380 nan 0.000 0.482 247 T N -2.240 111.901 114.554 -0.689 0.000 3.556 247 T HA -0.016 4.335 4.350 0.001 0.000 0.204 247 T C 2.022 176.504 174.700 -0.362 0.000 0.896 247 T CA 0.892 62.659 62.100 -0.554 0.000 1.380 247 T CB -0.732 67.871 68.868 -0.442 0.000 1.584 247 T HN 0.031 nan 8.240 nan 0.000 0.411 248 T N -0.567 113.797 114.554 -0.317 0.000 3.014 248 T HA 0.446 4.797 4.350 0.001 0.000 0.263 248 T C 1.455 176.006 174.700 -0.248 0.000 1.078 248 T CA 0.662 62.612 62.100 -0.250 0.000 1.135 248 T CB -1.149 67.581 68.868 -0.230 0.000 0.895 248 T HN 1.509 nan 8.240 nan 0.000 0.480 249 G N 0.429 109.035 108.800 -0.322 0.000 2.829 249 G HA2 -0.187 3.774 3.960 0.001 0.000 0.628 249 G HA3 -0.187 3.774 3.960 0.001 0.000 0.628 249 G C -0.221 174.492 174.900 -0.312 0.000 1.412 249 G CA -0.144 44.803 45.100 -0.255 0.000 0.864 249 G HN 0.365 nan 8.290 nan 0.000 0.544 250 Y N 0.088 120.331 120.300 -0.096 0.000 2.458 250 Y HA 0.323 4.874 4.550 0.001 0.000 0.256 250 Y C 2.728 178.609 175.900 -0.031 0.000 1.159 250 Y CA 0.927 58.986 58.100 -0.069 0.000 1.261 250 Y CB 0.970 39.387 38.460 -0.073 0.000 1.119 250 Y HN 0.429 nan 8.280 nan 0.000 0.524 251 S N -0.739 115.010 115.700 0.083 0.000 2.470 251 S HA -0.113 4.357 4.470 0.001 0.000 0.225 251 S C 0.607 175.229 174.600 0.037 0.000 1.006 251 S CA 0.229 58.468 58.200 0.065 0.000 0.934 251 S CB -0.159 63.066 63.200 0.041 0.000 0.778 251 S HN 0.401 nan 8.310 nan 0.000 0.517 252 D N 1.626 122.026 120.400 -0.000 0.000 2.389 252 D HA -0.001 4.640 4.640 0.001 0.000 0.263 252 D C 0.901 177.207 176.300 0.010 0.000 1.255 252 D CA 0.123 54.115 54.000 -0.012 0.000 0.914 252 D CB 0.451 41.220 40.800 -0.051 0.000 1.116 252 D HN 0.223 nan 8.370 nan 0.000 0.502 253 R N 2.969 123.483 120.500 0.024 0.000 2.120 253 R HA -0.160 4.180 4.340 0.001 0.000 0.234 253 R C 2.098 178.415 176.300 0.028 0.000 1.123 253 R CA 1.388 57.513 56.100 0.041 0.000 0.975 253 R CB -0.075 30.252 30.300 0.045 0.000 0.866 253 R HN 0.492 nan 8.270 nan 0.000 0.446 254 A N 0.654 123.479 122.820 0.009 0.000 1.902 254 A HA -0.103 4.217 4.320 0.001 0.000 0.217 254 A C 2.343 179.925 177.584 -0.004 0.000 1.181 254 A CA 1.283 53.320 52.037 0.001 0.000 0.623 254 A CB -0.450 18.544 19.000 -0.010 0.000 0.818 254 A HN 0.103 nan 8.150 nan 0.000 0.443 255 V N -0.294 119.607 119.914 -0.021 0.000 2.261 255 V HA -0.233 3.887 4.120 0.001 0.000 0.246 255 V C 2.481 178.584 176.094 0.016 0.000 1.047 255 V CA 1.962 64.237 62.300 -0.042 0.000 1.015 255 V CB -0.843 30.909 31.823 -0.118 0.000 0.642 255 V HN 0.571 nan 8.190 nan 0.000 0.446 256 L N 0.505 121.761 121.223 0.055 0.000 2.042 256 L HA -0.210 4.131 4.340 0.001 0.000 0.210 256 L C 2.454 179.359 176.870 0.058 0.000 1.076 256 L CA 2.542 57.446 54.840 0.107 0.000 0.749 256 L CB -0.705 41.411 42.059 0.095 0.000 0.893 256 L HN 0.511 nan 8.230 nan 0.000 0.432 257 E N -0.369 119.854 120.200 0.038 0.000 2.051 257 E HA -0.277 4.074 4.350 0.001 0.000 0.192 257 E C 2.471 179.096 176.600 0.042 0.000 0.991 257 E CA 1.554 57.970 56.400 0.027 0.000 0.799 257 E CB -0.374 29.341 29.700 0.026 0.000 0.748 257 E HN 0.413 nan 8.360 nan 0.000 0.449 258 R N 0.060 120.586 120.500 0.044 0.000 2.091 258 R HA -0.184 4.157 4.340 0.001 0.000 0.238 258 R C 1.932 178.302 176.300 0.118 0.000 1.136 258 R CA 1.763 57.896 56.100 0.056 0.000 0.959 258 R CB -0.136 30.175 30.300 0.018 0.000 0.856 258 R HN 0.217 nan 8.270 nan 0.000 0.437 259 E N -0.004 120.283 120.200 0.145 0.000 2.072 259 E HA -0.105 4.246 4.350 0.001 0.000 0.190 259 E C 2.111 178.877 176.600 0.276 0.000 0.982 259 E CA 0.998 57.564 56.400 0.276 0.000 0.803 259 E CB -0.164 29.750 29.700 0.357 0.000 0.755 259 E HN 0.196 nan 8.360 nan 0.000 0.453 260 V N 1.946 121.934 119.914 0.123 0.000 2.295 260 V HA -0.240 3.881 4.120 0.001 0.000 0.246 260 V C 2.492 178.604 176.094 0.029 0.000 1.049 260 V CA 1.505 63.824 62.300 0.032 0.000 1.024 260 V CB -0.435 31.348 31.823 -0.066 0.000 0.648 260 V HN 0.203 nan 8.190 nan 0.000 0.447 261 Q N -0.871 118.959 119.800 0.050 0.000 2.061 261 Q HA -0.246 4.094 4.340 0.001 0.000 0.204 261 Q C 2.148 178.186 176.000 0.062 0.000 0.984 261 Q CA 2.228 58.050 55.803 0.031 0.000 0.846 261 Q CB -0.583 28.180 28.738 0.042 0.000 0.902 261 Q HN 0.795 nan 8.270 nan 0.000 0.421 262 Y N 1.727 122.042 120.300 0.026 0.000 2.128 262 Y HA -0.244 4.307 4.550 0.001 0.000 0.284 262 Y C 2.291 178.233 175.900 0.071 0.000 1.154 262 Y CA 2.140 60.267 58.100 0.046 0.000 1.149 262 Y CB -0.438 38.065 38.460 0.072 0.000 0.976 262 Y HN 0.070 nan 8.280 nan 0.000 0.505 263 T N 1.395 116.016 114.554 0.112 0.000 2.708 263 T HA -0.183 4.167 4.350 0.001 0.000 0.266 263 T C 2.062 176.614 174.700 -0.247 0.000 1.037 263 T CA 1.761 63.861 62.100 0.000 0.000 1.146 263 T CB -0.621 68.347 68.868 0.166 0.000 0.865 263 T HN 0.323 nan 8.240 nan 0.000 0.435 264 L N 0.786 121.869 121.223 -0.233 0.000 2.079 264 L HA -0.137 4.204 4.340 0.001 0.000 0.210 264 L C 2.828 179.525 176.870 -0.288 0.000 1.081 264 L CA 1.263 55.917 54.840 -0.310 0.000 0.752 264 L CB -0.483 41.435 42.059 -0.234 0.000 0.896 264 L HN 0.209 nan 8.230 nan 0.000 0.433 265 E N -0.022 120.039 120.200 -0.232 0.000 2.106 265 E HA -0.200 4.151 4.350 0.001 0.000 0.192 265 E C 2.157 178.611 176.600 -0.244 0.000 0.984 265 E CA 1.336 57.609 56.400 -0.213 0.000 0.806 265 E CB 0.022 29.624 29.700 -0.165 0.000 0.750 265 E HN 0.226 nan 8.360 nan 0.000 0.458 266 M N -0.261 119.149 119.600 -0.316 0.000 2.200 266 M HA 0.012 4.493 4.480 0.001 0.000 0.265 266 M C 2.329 178.498 176.300 -0.218 0.000 1.066 266 M CA 0.941 56.095 55.300 -0.243 0.000 1.127 266 M CB -0.699 31.783 32.600 -0.196 0.000 1.379 266 M HN 0.174 nan 8.290 nan 0.000 0.420 267 I N 0.154 120.517 120.570 -0.345 0.000 2.286 267 I HA -0.322 3.849 4.170 0.001 0.000 0.248 267 I C 2.277 178.256 176.117 -0.230 0.000 1.115 267 I CA 1.302 62.352 61.300 -0.417 0.000 1.392 267 I CB -0.355 37.165 38.000 -0.800 0.000 1.065 267 I HN 0.328 nan 8.210 nan 0.000 0.418 268 K N 0.164 120.405 120.400 -0.265 0.000 2.097 268 K HA -0.155 4.166 4.320 0.001 0.000 0.205 268 K C 1.933 178.522 176.600 -0.018 0.000 1.050 268 K CA 1.119 57.245 56.287 -0.268 0.000 0.938 268 K CB -0.049 32.252 32.500 -0.332 0.000 0.718 268 K HN 0.107 nan 8.250 nan 0.000 0.442 269 L N -0.067 121.135 121.223 -0.035 0.000 2.109 269 L HA -0.054 4.287 4.340 0.001 0.000 0.207 269 L C 0.645 177.555 176.870 0.067 0.000 1.086 269 L CA 1.314 56.168 54.840 0.023 0.000 0.760 269 L CB 0.187 42.238 42.059 -0.013 0.000 0.910 269 L HN -0.140 nan 8.230 nan 0.000 0.437 270 V N 0.329 120.277 119.914 0.056 0.000 2.467 270 V HA 0.228 4.349 4.120 0.001 0.000 0.260 270 V C -1.727 174.452 176.094 0.140 0.000 0.963 270 V CA -0.737 61.627 62.300 0.107 0.000 0.856 270 V CB 1.123 32.997 31.823 0.085 0.000 1.087 270 V HN 0.030 nan 8.190 nan 0.000 0.467 271 P HA -0.097 nan 4.420 nan 0.000 0.222 271 P C 0.782 178.239 177.300 0.261 0.000 1.147 271 P CA 1.358 64.598 63.100 0.234 0.000 0.790 271 P CB 0.208 32.037 31.700 0.215 0.000 0.780 272 H N -2.096 117.169 119.070 0.326 0.000 2.517 272 H HA 0.136 4.693 4.556 0.001 0.000 0.282 272 H C 0.538 176.048 175.328 0.303 0.000 1.023 272 H CA -0.290 56.002 56.048 0.406 0.000 1.169 272 H CB -0.677 29.252 29.762 0.279 0.000 1.454 272 H HN 0.005 nan 8.280 nan 0.000 0.556 273 N N 1.501 120.352 118.700 0.251 0.000 2.402 273 N HA -0.071 4.670 4.740 0.001 0.000 0.259 273 N C 1.115 176.582 175.510 -0.071 0.000 1.167 273 N CA 0.144 53.240 53.050 0.076 0.000 0.949 273 N CB 0.592 39.105 38.487 0.042 0.000 1.212 273 N HN 0.390 nan 8.380 nan 0.000 0.493 274 E N 2.131 122.169 120.200 -0.269 0.000 2.204 274 E HA -0.152 4.199 4.350 0.001 0.000 0.195 274 E C 0.866 177.293 176.600 -0.288 0.000 0.990 274 E CA 0.789 56.890 56.400 -0.498 0.000 0.821 274 E CB 0.247 29.608 29.700 -0.565 0.000 0.750 274 E HN 0.639 nan 8.360 nan 0.000 0.477 275 S N 0.339 115.856 115.700 -0.304 0.000 2.356 275 S HA -0.182 4.289 4.470 0.001 0.000 0.223 275 S C 2.036 176.115 174.600 -0.869 0.000 1.032 275 S CA 1.072 58.976 58.200 -0.492 0.000 1.005 275 S CB -0.277 62.635 63.200 -0.480 0.000 0.867 275 S HN 0.497 nan 8.310 nan 0.000 0.449 276 A N 0.455 122.679 122.820 -0.993 0.000 1.908 276 A HA -0.151 4.170 4.320 0.001 0.000 0.218 276 A C 1.858 179.090 177.584 -0.587 0.000 1.181 276 A CA 1.472 52.852 52.037 -1.094 0.000 0.627 276 A CB -1.100 17.442 19.000 -0.764 0.000 0.818 276 A HN 0.682 nan 8.150 nan 0.000 0.445 277 W N 0.387 121.472 121.300 -0.358 0.000 2.358 277 W HA -0.146 4.515 4.660 0.001 0.000 0.303 277 W C 2.155 178.634 176.519 -0.066 0.000 1.208 277 W CA 1.175 58.420 57.345 -0.167 0.000 1.274 277 W CB -0.276 29.100 29.460 -0.140 0.000 1.138 277 W HN 0.334 nan 8.180 nan 0.000 0.515 278 N N -0.915 117.820 118.700 0.059 0.000 2.244 278 N HA -0.216 4.525 4.740 0.001 0.000 0.183 278 N C 1.355 176.878 175.510 0.021 0.000 1.016 278 N CA 1.350 54.417 53.050 0.029 0.000 0.866 278 N CB -1.080 37.381 38.487 -0.043 0.000 0.980 278 N HN 0.225 nan 8.380 nan 0.000 0.430 279 Y N 1.326 121.509 120.300 -0.196 0.000 2.163 279 Y HA -0.076 4.474 4.550 0.001 0.000 0.288 279 Y C 2.229 178.106 175.900 -0.038 0.000 1.136 279 Y CA 0.835 58.867 58.100 -0.114 0.000 1.147 279 Y CB -0.548 37.811 38.460 -0.169 0.000 0.987 279 Y HN -0.038 nan 8.280 nan 0.000 0.509 280 L N 1.188 122.382 121.223 -0.048 0.000 1.990 280 L HA -0.238 4.103 4.340 0.001 0.000 0.213 280 L C 2.490 179.406 176.870 0.077 0.000 1.072 280 L CA 2.514 57.325 54.840 -0.048 0.000 0.755 280 L CB -0.933 41.078 42.059 -0.081 0.000 0.889 280 L HN 0.279 nan 8.230 nan 0.000 0.432 281 K N -1.054 119.494 120.400 0.247 0.000 2.057 281 K HA -0.120 4.201 4.320 0.001 0.000 0.207 281 K C 1.999 178.560 176.600 -0.065 0.000 1.049 281 K CA 1.415 57.757 56.287 0.091 0.000 0.931 281 K CB -0.671 31.832 32.500 0.004 0.000 0.714 281 K HN 0.477 nan 8.250 nan 0.000 0.440 282 G N 1.851 110.584 108.800 -0.111 0.000 2.440 282 G HA2 -0.225 3.736 3.960 0.001 0.000 0.218 282 G HA3 -0.225 3.736 3.960 0.001 0.000 0.218 282 G C 1.480 176.235 174.900 -0.243 0.000 1.154 282 G CA 1.143 46.138 45.100 -0.176 0.000 0.767 282 G HN 0.557 nan 8.290 nan 0.000 0.552 283 I N -2.422 117.923 120.570 -0.374 0.000 3.251 283 I HA 0.309 4.480 4.170 0.001 0.000 0.277 283 I C 1.885 177.833 176.117 -0.282 0.000 1.268 283 I CA 0.552 61.554 61.300 -0.496 0.000 1.449 283 I CB 0.007 37.536 38.000 -0.785 0.000 1.083 283 I HN 0.075 nan 8.210 nan 0.000 0.464 284 L N 0.844 121.964 121.223 -0.172 0.000 2.575 284 L HA 0.095 4.436 4.340 0.001 0.000 0.228 284 L C 2.686 179.589 176.870 0.055 0.000 1.075 284 L CA 0.331 55.127 54.840 -0.073 0.000 0.867 284 L CB -0.236 41.757 42.059 -0.109 0.000 1.097 284 L HN 0.308 nan 8.230 nan 0.000 0.485 285 Q N -0.178 119.614 119.800 -0.012 0.000 2.230 285 Q HA -0.181 4.159 4.340 0.001 0.000 0.202 285 Q C 0.940 176.950 176.000 0.017 0.000 0.963 285 Q CA 1.542 57.342 55.803 -0.006 0.000 0.866 285 Q CB -0.148 28.557 28.738 -0.054 0.000 0.931 285 Q HN 0.289 nan 8.270 nan 0.000 0.452 286 D N 0.565 120.974 120.400 0.015 0.000 2.183 286 D HA -0.047 4.593 4.640 0.001 0.000 0.203 286 D C 1.872 178.197 176.300 0.042 0.000 0.969 286 D CA 0.623 54.637 54.000 0.023 0.000 0.842 286 D CB 0.110 40.922 40.800 0.020 0.000 0.957 286 D HN 0.164 nan 8.370 nan 0.000 0.484 287 R N -0.011 120.535 120.500 0.076 0.000 2.153 287 R HA 0.214 4.555 4.340 0.001 0.000 0.218 287 R C 0.857 177.183 176.300 0.044 0.000 1.072 287 R CA 0.734 56.879 56.100 0.075 0.000 0.990 287 R CB -0.366 30.021 30.300 0.146 0.000 0.889 287 R HN 0.161 nan 8.270 nan 0.000 0.452 288 G N 0.398 109.250 108.800 0.085 0.000 3.363 288 G HA2 -0.135 3.826 3.960 0.001 0.000 0.685 288 G HA3 -0.135 3.826 3.960 0.001 0.000 0.685 288 G C 0.424 175.391 174.900 0.112 0.000 1.199 288 G CA -0.602 44.530 45.100 0.053 0.000 0.946 288 G HN 0.114 nan 8.290 nan 0.000 0.558 289 L N 1.636 122.932 121.223 0.121 0.000 2.127 289 L HA -0.142 4.198 4.340 0.001 0.000 0.211 289 L C 3.079 180.055 176.870 0.177 0.000 1.089 289 L CA 2.231 57.191 54.840 0.200 0.000 0.757 289 L CB -0.406 41.700 42.059 0.078 0.000 0.899 289 L HN 0.908 nan 8.230 nan 0.000 0.434 290 S N -0.342 115.395 115.700 0.062 0.000 2.555 290 S HA -0.187 4.284 4.470 0.001 0.000 0.230 290 S C 1.964 176.530 174.600 -0.057 0.000 0.978 290 S CA 0.498 58.712 58.200 0.023 0.000 0.934 290 S CB -0.425 62.779 63.200 0.006 0.000 0.766 290 S HN 0.434 nan 8.310 nan 0.000 0.533 291 R N 0.128 120.518 120.500 -0.183 0.000 2.280 291 R HA 0.029 4.370 4.340 0.001 0.000 0.207 291 R C -0.493 175.444 176.300 -0.604 0.000 1.043 291 R CA 0.623 56.453 56.100 -0.450 0.000 1.006 291 R CB -0.049 29.857 30.300 -0.657 0.000 0.885 291 R HN 0.578 nan 8.270 nan 0.000 0.467 292 Y N 0.574 120.891 120.300 0.029 0.000 2.915 292 Y HA 0.332 4.882 4.550 0.001 0.000 0.350 292 Y C -1.646 174.274 175.900 0.033 0.000 1.061 292 Y CA -2.523 55.596 58.100 0.032 0.000 1.179 292 Y CB 1.420 39.905 38.460 0.041 0.000 1.180 292 Y HN 0.074 nan 8.280 nan 0.000 0.605 293 P HA -0.162 nan 4.420 nan 0.000 0.218 293 P C 0.664 178.014 177.300 0.083 0.000 1.148 293 P CA 1.391 64.536 63.100 0.076 0.000 0.822 293 P CB 0.555 32.279 31.700 0.041 0.000 0.784 294 N N -0.327 118.428 118.700 0.091 0.000 2.381 294 N HA -0.084 4.657 4.740 0.001 0.000 0.182 294 N C 1.725 177.270 175.510 0.058 0.000 1.025 294 N CA 0.356 53.446 53.050 0.066 0.000 0.888 294 N CB -0.996 37.525 38.487 0.057 0.000 0.965 294 N HN 0.101 nan 8.380 nan 0.000 0.438 295 L N 0.959 122.234 121.223 0.087 0.000 1.989 295 L HA -0.108 4.233 4.340 0.001 0.000 0.211 295 L C 2.054 178.949 176.870 0.042 0.000 1.071 295 L CA 1.256 56.132 54.840 0.061 0.000 0.749 295 L CB -1.047 41.088 42.059 0.127 0.000 0.890 295 L HN 0.100 nan 8.230 nan 0.000 0.431 296 L N 0.376 121.636 121.223 0.061 0.000 1.978 296 L HA -0.290 4.051 4.340 0.001 0.000 0.218 296 L C 2.304 179.189 176.870 0.025 0.000 1.075 296 L CA 2.163 57.021 54.840 0.030 0.000 0.767 296 L CB -1.368 40.710 42.059 0.032 0.000 0.890 296 L HN 0.476 nan 8.230 nan 0.000 0.434 297 N N -0.461 118.260 118.700 0.035 0.000 2.149 297 N HA -0.221 4.520 4.740 0.001 0.000 0.188 297 N C 1.749 177.269 175.510 0.017 0.000 1.019 297 N CA 1.756 54.825 53.050 0.031 0.000 0.857 297 N CB -0.337 38.170 38.487 0.033 0.000 0.997 297 N HN 0.653 nan 8.380 nan 0.000 0.426 298 Q N 0.363 120.165 119.800 0.004 0.000 2.230 298 Q HA 0.093 4.433 4.340 0.001 0.000 0.202 298 Q C 2.210 178.193 176.000 -0.028 0.000 0.963 298 Q CA 0.519 56.312 55.803 -0.018 0.000 0.866 298 Q CB 0.085 28.802 28.738 -0.036 0.000 0.931 298 Q HN 0.386 nan 8.270 nan 0.000 0.452 299 L N 0.190 121.400 121.223 -0.022 0.000 2.095 299 L HA -0.129 4.212 4.340 0.001 0.000 0.204 299 L C 2.239 179.124 176.870 0.025 0.000 1.080 299 L CA 0.706 55.544 54.840 -0.003 0.000 0.759 299 L CB -0.356 41.700 42.059 -0.004 0.000 0.914 299 L HN 0.238 nan 8.230 nan 0.000 0.439 300 L N -0.111 121.126 121.223 0.023 0.000 2.129 300 L HA -0.264 4.077 4.340 0.001 0.000 0.212 300 L C 1.828 178.720 176.870 0.036 0.000 1.087 300 L CA 1.066 55.926 54.840 0.033 0.000 0.757 300 L CB -0.573 41.511 42.059 0.042 0.000 0.896 300 L HN 0.289 nan 8.230 nan 0.000 0.434 301 D N -0.408 120.009 120.400 0.028 0.000 2.348 301 D HA -0.055 4.585 4.640 0.001 0.000 0.216 301 D C 2.115 178.445 176.300 0.052 0.000 0.970 301 D CA 0.819 54.838 54.000 0.031 0.000 0.889 301 D CB 0.144 40.953 40.800 0.016 0.000 0.912 301 D HN 0.311 nan 8.370 nan 0.000 0.524 302 L N 0.124 121.382 121.223 0.058 0.000 2.513 302 L HA 0.039 4.380 4.340 0.001 0.000 0.222 302 L C 2.168 179.123 176.870 0.142 0.000 1.096 302 L CA 0.081 54.990 54.840 0.115 0.000 0.857 302 L CB 0.025 42.125 42.059 0.068 0.000 1.026 302 L HN -0.097 nan 8.230 nan 0.000 0.469 303 Q N 0.639 120.489 119.800 0.083 0.000 2.156 303 Q HA -0.217 4.124 4.340 0.001 0.000 0.211 303 Q C -0.377 175.652 176.000 0.048 0.000 0.995 303 Q CA 2.021 57.857 55.803 0.054 0.000 0.877 303 Q CB -1.171 27.587 28.738 0.033 0.000 0.920 303 Q HN 0.499 nan 8.270 nan 0.000 0.416 304 P HA -0.074 nan 4.420 nan 0.000 0.212 304 P C 0.994 178.298 177.300 0.007 0.000 1.180 304 P CA 1.803 64.920 63.100 0.028 0.000 0.902 304 P CB -0.152 31.568 31.700 0.034 0.000 0.778 305 S N -3.208 112.489 115.700 -0.005 0.000 2.664 305 S HA 0.234 4.705 4.470 0.001 0.000 0.245 305 S C 0.201 174.592 174.600 -0.347 0.000 1.019 305 S CA -0.343 57.770 58.200 -0.145 0.000 0.996 305 S CB -1.002 62.083 63.200 -0.191 0.000 0.878 305 S HN 0.184 nan 8.310 nan 0.000 0.493 306 H N 0.294 119.386 119.070 0.036 0.000 2.904 306 H HA 0.449 5.006 4.556 0.001 0.000 0.242 306 H C 0.159 175.506 175.328 0.031 0.000 1.193 306 H CA -0.233 55.842 56.048 0.046 0.000 0.946 306 H CB 0.632 30.423 29.762 0.048 0.000 2.135 306 H HN 0.324 nan 8.280 nan 0.000 0.652 307 S N 1.180 116.923 115.700 0.073 0.000 2.600 307 S HA 0.551 5.022 4.470 0.001 0.000 0.265 307 S C 0.275 174.801 174.600 -0.123 0.000 1.325 307 S CA 0.266 58.465 58.200 -0.002 0.000 1.002 307 S CB 0.501 63.694 63.200 -0.011 0.000 0.921 307 S HN 0.533 nan 8.310 nan 0.000 0.554 308 S N 1.486 117.062 115.700 -0.208 0.000 2.611 308 S HA 0.449 4.920 4.470 0.001 0.000 0.270 308 S C -2.800 171.567 174.600 -0.388 0.000 1.131 308 S CA -0.932 57.054 58.200 -0.355 0.000 0.826 308 S CB 1.105 63.980 63.200 -0.542 0.000 1.095 308 S HN 0.444 nan 8.310 nan 0.000 0.461 309 P HA 0.000 nan 4.420 nan 0.000 0.225 309 P C 0.831 177.827 177.300 -0.508 0.000 1.148 309 P CA 1.095 63.914 63.100 -0.468 0.000 0.779 309 P CB -0.349 31.076 31.700 -0.457 0.000 0.780 310 Y N -0.416 119.627 120.300 -0.428 0.000 2.220 310 Y HA -0.043 4.508 4.550 0.001 0.000 0.291 310 Y C 2.694 177.976 175.900 -1.030 0.000 1.129 310 Y CA 0.156 57.825 58.100 -0.718 0.000 1.161 310 Y CB -1.013 36.773 38.460 -1.124 0.000 0.997 310 Y HN -0.159 nan 8.280 nan 0.000 0.522 311 L N -0.076 120.547 121.223 -1.001 0.000 2.046 311 L HA -0.218 4.123 4.340 0.001 0.000 0.208 311 L C 2.053 178.737 176.870 -0.309 0.000 1.077 311 L CA 1.232 55.606 54.840 -0.777 0.000 0.747 311 L CB -0.334 41.532 42.059 -0.321 0.000 0.896 311 L HN 0.191 nan 8.230 nan 0.000 0.432 312 I N 0.534 120.940 120.570 -0.273 0.000 2.179 312 I HA -0.256 3.915 4.170 0.001 0.000 0.242 312 I C 2.870 178.882 176.117 -0.175 0.000 1.088 312 I CA 1.531 62.711 61.300 -0.201 0.000 1.357 312 I CB -1.864 35.986 38.000 -0.249 0.000 1.051 312 I HN 0.358 nan 8.210 nan 0.000 0.409 313 A N 0.352 123.077 122.820 -0.159 0.000 1.933 313 A HA -0.246 4.074 4.320 0.001 0.000 0.218 313 A C 2.340 180.001 177.584 0.129 0.000 1.175 313 A CA 1.318 53.376 52.037 0.035 0.000 0.628 313 A CB -1.083 18.098 19.000 0.302 0.000 0.814 313 A HN 0.364 nan 8.150 nan 0.000 0.444 314 F N 0.393 120.301 119.950 -0.069 0.000 2.134 314 F HA -0.137 4.391 4.527 0.001 0.000 0.299 314 F C 2.026 177.792 175.800 -0.056 0.000 1.097 314 F CA 1.518 59.513 58.000 -0.009 0.000 1.264 314 F CB -0.109 38.907 39.000 0.026 0.000 1.001 314 F HN 0.134 nan 8.300 nan 0.000 0.479 315 L N -0.735 120.560 121.223 0.120 0.000 2.013 315 L HA -0.282 4.059 4.340 0.001 0.000 0.212 315 L C 2.319 179.047 176.870 -0.236 0.000 1.073 315 L CA 1.213 55.966 54.840 -0.144 0.000 0.753 315 L CB -1.006 40.964 42.059 -0.150 0.000 0.890 315 L HN 0.006 nan 8.230 nan 0.000 0.432 316 V N -0.274 119.634 119.914 -0.010 0.000 2.407 316 V HA -0.289 3.832 4.120 0.001 0.000 0.248 316 V C 2.106 178.264 176.094 0.106 0.000 1.055 316 V CA 1.868 64.247 62.300 0.130 0.000 1.049 316 V CB -0.569 31.348 31.823 0.156 0.000 0.662 316 V HN 0.456 nan 8.190 nan 0.000 0.455 317 D N -0.017 120.401 120.400 0.030 0.000 2.144 317 D HA -0.089 4.552 4.640 0.001 0.000 0.200 317 D C 2.120 178.379 176.300 -0.067 0.000 0.978 317 D CA 1.223 55.199 54.000 -0.040 0.000 0.833 317 D CB -0.105 40.573 40.800 -0.203 0.000 0.961 317 D HN 0.397 nan 8.370 nan 0.000 0.470 318 I N 0.208 120.714 120.570 -0.108 0.000 2.142 318 I HA -0.307 3.864 4.170 0.001 0.000 0.240 318 I C 2.313 178.422 176.117 -0.014 0.000 1.078 318 I CA 1.175 62.431 61.300 -0.074 0.000 1.343 318 I CB -0.446 37.493 38.000 -0.102 0.000 1.046 318 I HN 0.046 nan 8.210 nan 0.000 0.405 319 Y N 0.713 121.038 120.300 0.041 0.000 2.165 319 Y HA -0.318 4.233 4.550 0.001 0.000 0.286 319 Y C 2.729 178.627 175.900 -0.004 0.000 1.155 319 Y CA 1.319 59.428 58.100 0.016 0.000 1.164 319 Y CB -0.282 38.188 38.460 0.017 0.000 0.978 319 Y HN 0.233 nan 8.280 nan 0.000 0.513 320 E N 0.580 120.883 120.200 0.171 0.000 2.058 320 E HA -0.282 4.069 4.350 0.001 0.000 0.194 320 E C 1.656 178.290 176.600 0.058 0.000 0.997 320 E CA 1.769 58.237 56.400 0.114 0.000 0.801 320 E CB -0.132 29.633 29.700 0.109 0.000 0.746 320 E HN 0.366 nan 8.360 nan 0.000 0.450 321 D N -0.613 119.812 120.400 0.043 0.000 2.117 321 D HA -0.127 4.514 4.640 0.001 0.000 0.198 321 D C 2.025 178.326 176.300 0.000 0.000 0.982 321 D CA 1.187 55.200 54.000 0.021 0.000 0.828 321 D CB 0.027 40.838 40.800 0.018 0.000 0.967 321 D HN 0.207 nan 8.370 nan 0.000 0.464 322 M N -0.354 119.257 119.600 0.019 0.000 2.073 322 M HA -0.191 4.289 4.480 0.001 0.000 0.258 322 M C 2.244 178.503 176.300 -0.069 0.000 1.070 322 M CA 1.296 56.599 55.300 0.006 0.000 1.103 322 M CB -0.410 32.233 32.600 0.073 0.000 1.321 322 M HN 0.106 nan 8.290 nan 0.000 0.405 323 L N -0.658 120.479 121.223 -0.142 0.000 2.191 323 L HA -0.183 4.158 4.340 0.001 0.000 0.212 323 L C 2.269 178.860 176.870 -0.464 0.000 1.103 323 L CA 0.943 55.542 54.840 -0.402 0.000 0.769 323 L CB -0.527 41.132 42.059 -0.666 0.000 0.908 323 L HN 0.275 nan 8.230 nan 0.000 0.438 324 E N 0.182 120.255 120.200 -0.213 0.000 2.158 324 E HA -0.076 4.275 4.350 0.001 0.000 0.191 324 E C 0.985 177.566 176.600 -0.031 0.000 0.982 324 E CA 0.591 56.964 56.400 -0.046 0.000 0.823 324 E CB 0.233 29.953 29.700 0.035 0.000 0.766 324 E HN 0.340 nan 8.360 nan 0.000 0.468 325 N N 1.496 120.168 118.700 -0.047 0.000 2.451 325 N HA 0.019 4.759 4.740 0.001 0.000 0.264 325 N C -0.891 174.595 175.510 -0.039 0.000 1.167 325 N CA 0.087 53.118 53.050 -0.032 0.000 0.898 325 N CB 0.620 39.091 38.487 -0.027 0.000 1.176 325 N HN 0.176 nan 8.380 nan 0.000 0.507 326 Q N -0.357 119.410 119.800 -0.056 0.000 2.437 326 Q HA -0.197 4.144 4.340 0.001 0.000 0.354 326 Q C 0.473 176.448 176.000 -0.041 0.000 1.402 326 Q CA 0.303 56.077 55.803 -0.048 0.000 1.020 326 Q CB -2.295 26.429 28.738 -0.024 0.000 1.220 326 Q HN 0.634 nan 8.270 nan 0.000 0.368 327 C N -1.470 117.801 119.300 -0.049 0.000 2.633 327 C HA 0.377 4.838 4.460 0.001 0.000 0.345 327 C C 0.840 175.815 174.990 -0.025 0.000 1.384 327 C CA -0.931 58.070 59.018 -0.028 0.000 2.418 327 C CB 0.620 28.350 27.740 -0.017 0.000 2.425 327 C HN 0.449 nan 8.230 nan 0.000 0.705 328 D N 1.393 121.785 120.400 -0.013 0.000 2.362 328 D HA 0.140 4.780 4.640 0.001 0.000 0.242 328 D C 0.219 176.509 176.300 -0.017 0.000 1.132 328 D CA 0.775 54.768 54.000 -0.012 0.000 0.907 328 D CB 0.144 40.941 40.800 -0.005 0.000 1.195 328 D HN 0.680 nan 8.370 nan 0.000 0.429 329 N N 1.176 119.864 118.700 -0.020 0.000 2.756 329 N HA -0.202 4.539 4.740 0.001 0.000 0.248 329 N C 0.944 176.430 175.510 -0.040 0.000 1.062 329 N CA 0.457 53.491 53.050 -0.027 0.000 0.696 329 N CB -0.762 37.711 38.487 -0.024 0.000 0.946 329 N HN 0.441 nan 8.380 nan 0.000 0.548 330 K N 1.281 121.657 120.400 -0.040 0.000 2.049 330 K HA -0.208 4.113 4.320 0.001 0.000 0.219 330 K C 1.799 178.365 176.600 -0.055 0.000 1.056 330 K CA 2.342 58.598 56.287 -0.051 0.000 0.946 330 K CB -0.172 32.306 32.500 -0.036 0.000 0.723 330 K HN 0.551 nan 8.250 nan 0.000 0.453 331 E N -0.536 119.638 120.200 -0.043 0.000 2.106 331 E HA -0.195 4.156 4.350 0.001 0.000 0.192 331 E C 1.638 178.197 176.600 -0.068 0.000 0.984 331 E CA 1.377 57.751 56.400 -0.044 0.000 0.806 331 E CB -0.181 29.500 29.700 -0.032 0.000 0.750 331 E HN 0.398 nan 8.360 nan 0.000 0.458 332 D N 0.171 120.529 120.400 -0.071 0.000 2.123 332 D HA -0.178 4.463 4.640 0.001 0.000 0.196 332 D C 1.819 178.023 176.300 -0.160 0.000 0.992 332 D CA 1.101 55.046 54.000 -0.092 0.000 0.833 332 D CB -0.010 40.749 40.800 -0.069 0.000 0.954 332 D HN 0.161 nan 8.370 nan 0.000 0.455 333 I N 0.618 121.086 120.570 -0.171 0.000 2.202 333 I HA -0.175 3.996 4.170 0.001 0.000 0.242 333 I C 2.631 178.559 176.117 -0.316 0.000 1.091 333 I CA 0.607 61.730 61.300 -0.294 0.000 1.368 333 I CB -1.136 36.772 38.000 -0.154 0.000 1.058 333 I HN 0.246 nan 8.210 nan 0.000 0.410 334 L N 0.984 122.110 121.223 -0.162 0.000 1.978 334 L HA -0.313 4.028 4.340 0.001 0.000 0.218 334 L C 2.365 179.161 176.870 -0.123 0.000 1.075 334 L CA 1.916 56.697 54.840 -0.099 0.000 0.767 334 L CB -0.413 41.624 42.059 -0.037 0.000 0.890 334 L HN 0.338 nan 8.230 nan 0.000 0.434 335 N N -0.036 118.590 118.700 -0.125 0.000 2.223 335 N HA -0.182 4.558 4.740 0.001 0.000 0.185 335 N C 1.688 177.111 175.510 -0.145 0.000 1.016 335 N CA 1.099 54.084 53.050 -0.108 0.000 0.863 335 N CB -0.160 38.276 38.487 -0.085 0.000 0.983 335 N HN 0.375 nan 8.380 nan 0.000 0.429 336 K N 0.863 121.116 120.400 -0.246 0.000 2.032 336 K HA -0.032 4.289 4.320 0.001 0.000 0.209 336 K C 2.083 178.535 176.600 -0.246 0.000 1.048 336 K CA 1.382 57.481 56.287 -0.313 0.000 0.927 336 K CB -0.141 31.984 32.500 -0.624 0.000 0.712 336 K HN 0.124 nan 8.250 nan 0.000 0.441 337 A N 1.239 123.887 122.820 -0.285 0.000 1.902 337 A HA -0.139 4.182 4.320 0.001 0.000 0.217 337 A C 2.114 179.693 177.584 -0.009 0.000 1.181 337 A CA 1.313 53.337 52.037 -0.021 0.000 0.623 337 A CB -0.641 18.382 19.000 0.038 0.000 0.818 337 A HN 0.170 nan 8.150 nan 0.000 0.443 338 L N -0.892 120.305 121.223 -0.042 0.000 2.093 338 L HA -0.174 4.167 4.340 0.001 0.000 0.208 338 L C 2.633 179.479 176.870 -0.040 0.000 1.085 338 L CA 1.630 56.452 54.840 -0.030 0.000 0.755 338 L CB -0.519 41.520 42.059 -0.034 0.000 0.904 338 L HN 0.576 nan 8.230 nan 0.000 0.435 339 E N 0.766 120.934 120.200 -0.053 0.000 2.058 339 E HA -0.234 4.117 4.350 0.001 0.000 0.194 339 E C 2.348 178.909 176.600 -0.064 0.000 0.997 339 E CA 1.240 57.608 56.400 -0.053 0.000 0.801 339 E CB -0.006 29.662 29.700 -0.054 0.000 0.746 339 E HN 0.462 nan 8.360 nan 0.000 0.450 340 L N 0.207 121.393 121.223 -0.061 0.000 2.056 340 L HA -0.219 4.122 4.340 0.001 0.000 0.207 340 L C 2.829 179.574 176.870 -0.208 0.000 1.078 340 L CA 0.917 55.691 54.840 -0.109 0.000 0.749 340 L CB -0.477 41.552 42.059 -0.050 0.000 0.901 340 L HN 0.381 nan 8.230 nan 0.000 0.433 341 C N -0.140 119.072 119.300 -0.146 0.000 2.413 341 C HA -0.181 4.280 4.460 0.001 0.000 0.277 341 C C 2.774 177.700 174.990 -0.108 0.000 1.265 341 C CA 1.009 59.947 59.018 -0.134 0.000 1.752 341 C CB -0.621 27.144 27.740 0.041 0.000 1.998 341 C HN 0.507 nan 8.230 nan 0.000 0.489 342 E N 0.977 121.133 120.200 -0.074 0.000 2.072 342 E HA -0.073 4.278 4.350 0.001 0.000 0.190 342 E C 1.884 178.437 176.600 -0.079 0.000 0.982 342 E CA 1.121 57.492 56.400 -0.048 0.000 0.803 342 E CB -0.386 29.293 29.700 -0.035 0.000 0.755 342 E HN 0.588 nan 8.360 nan 0.000 0.453 343 I N 0.166 120.668 120.570 -0.114 0.000 2.208 343 I HA -0.305 3.866 4.170 0.001 0.000 0.245 343 I C 2.198 178.213 176.117 -0.170 0.000 1.097 343 I CA 0.961 62.187 61.300 -0.124 0.000 1.363 343 I CB -0.248 37.675 38.000 -0.128 0.000 1.051 343 I HN 0.162 nan 8.210 nan 0.000 0.413 344 L N 0.327 121.370 121.223 -0.300 0.000 2.027 344 L HA -0.182 4.159 4.340 0.001 0.000 0.206 344 L C 2.817 179.581 176.870 -0.177 0.000 1.074 344 L CA 1.442 56.025 54.840 -0.429 0.000 0.745 344 L CB -0.708 40.662 42.059 -1.148 0.000 0.898 344 L HN 0.215 nan 8.230 nan 0.000 0.433 345 A N -0.577 122.205 122.820 -0.064 0.000 1.930 345 A HA -0.145 4.176 4.320 0.001 0.000 0.217 345 A C 2.287 179.904 177.584 0.056 0.000 1.175 345 A CA 1.427 53.530 52.037 0.110 0.000 0.627 345 A CB -0.159 18.928 19.000 0.145 0.000 0.815 345 A HN 0.234 nan 8.150 nan 0.000 0.443 346 K N -1.530 118.872 120.400 0.004 0.000 2.308 346 K HA 0.106 4.427 4.320 0.001 0.000 0.197 346 K C 1.554 178.149 176.600 -0.009 0.000 1.049 346 K CA 1.044 57.333 56.287 0.003 0.000 0.991 346 K CB 0.534 33.029 32.500 -0.007 0.000 0.836 346 K HN 0.723 nan 8.250 nan 0.000 0.500 347 E N -0.002 120.180 120.200 -0.029 0.000 2.940 347 E HA 0.023 4.374 4.350 0.001 0.000 0.203 347 E C 1.266 177.840 176.600 -0.044 0.000 0.995 347 E CA 0.127 56.506 56.400 -0.034 0.000 1.396 347 E CB 0.540 30.215 29.700 -0.043 0.000 1.310 347 E HN -0.162 nan 8.360 nan 0.000 0.613 348 K N 0.555 120.908 120.400 -0.077 0.000 2.243 348 K HA 0.020 4.341 4.320 0.001 0.000 0.201 348 K C -0.148 176.403 176.600 -0.083 0.000 1.051 348 K CA 1.094 57.322 56.287 -0.098 0.000 0.970 348 K CB 0.504 32.910 32.500 -0.156 0.000 0.755 348 K HN -0.047 nan 8.250 nan 0.000 0.465 349 D N -1.141 119.234 120.400 -0.042 0.000 3.256 349 D HA 0.022 4.663 4.640 0.001 0.000 0.332 349 D C 0.290 176.681 176.300 0.151 0.000 1.327 349 D CA 0.085 54.121 54.000 0.060 0.000 0.735 349 D CB 0.132 41.008 40.800 0.128 0.000 1.280 349 D HN 0.096 nan 8.370 nan 0.000 0.572 350 T N -1.813 112.794 114.554 0.088 0.000 2.962 350 T HA -0.138 4.213 4.350 0.001 0.000 0.270 350 T C 1.977 176.744 174.700 0.111 0.000 1.088 350 T CA 0.418 62.578 62.100 0.100 0.000 1.127 350 T CB -0.150 68.751 68.868 0.054 0.000 0.883 350 T HN 0.225 nan 8.240 nan 0.000 0.493 351 I N 1.295 121.923 120.570 0.097 0.000 2.335 351 I HA 0.015 4.185 4.170 0.001 0.000 0.251 351 I C 2.067 178.239 176.117 0.092 0.000 1.129 351 I CA 1.154 62.500 61.300 0.077 0.000 1.402 351 I CB -0.211 37.824 38.000 0.058 0.000 1.069 351 I HN 0.119 nan 8.210 nan 0.000 0.424 352 R N 0.231 120.828 120.500 0.160 0.000 2.586 352 R HA 0.076 4.417 4.340 0.001 0.000 0.306 352 R C 1.836 178.289 176.300 0.254 0.000 1.079 352 R CA -0.027 56.165 56.100 0.153 0.000 1.083 352 R CB -0.003 30.361 30.300 0.108 0.000 1.306 352 R HN 0.425 nan 8.270 nan 0.000 0.567 353 K N 0.482 121.018 120.400 0.228 0.000 2.074 353 K HA -0.187 4.134 4.320 0.001 0.000 0.209 353 K C 0.907 177.615 176.600 0.179 0.000 1.048 353 K CA 1.272 57.694 56.287 0.225 0.000 0.926 353 K CB 0.075 32.657 32.500 0.138 0.000 0.713 353 K HN 0.047 nan 8.250 nan 0.000 0.444 354 E N 0.391 120.663 120.200 0.119 0.000 2.106 354 E HA -0.180 4.170 4.350 0.001 0.000 0.192 354 E C 1.911 178.571 176.600 0.101 0.000 0.984 354 E CA 1.060 57.515 56.400 0.091 0.000 0.806 354 E CB -0.361 29.370 29.700 0.051 0.000 0.750 354 E HN 0.508 nan 8.360 nan 0.000 0.458 355 Y N -0.311 119.941 120.300 -0.080 0.000 2.163 355 Y HA -0.190 4.361 4.550 0.001 0.000 0.288 355 Y C 1.996 177.829 175.900 -0.113 0.000 1.136 355 Y CA 1.546 59.529 58.100 -0.195 0.000 1.147 355 Y CB -0.663 37.520 38.460 -0.462 0.000 0.987 355 Y HN -0.009 nan 8.280 nan 0.000 0.509 356 W N 0.570 121.888 121.300 0.030 0.000 2.402 356 W HA -0.091 4.570 4.660 0.001 0.000 0.286 356 W C 2.484 178.955 176.519 -0.080 0.000 1.221 356 W CA 1.013 58.312 57.345 -0.078 0.000 1.257 356 W CB -0.144 29.335 29.460 0.032 0.000 1.120 356 W HN -0.098 nan 8.180 nan 0.000 0.551 357 R N -0.849 119.761 120.500 0.183 0.000 2.090 357 R HA -0.174 4.167 4.340 0.001 0.000 0.228 357 R C 2.075 178.405 176.300 0.049 0.000 1.110 357 R CA 1.583 57.745 56.100 0.103 0.000 0.973 357 R CB -0.974 29.384 30.300 0.095 0.000 0.869 357 R HN 0.267 nan 8.270 nan 0.000 0.440 358 Y N 1.584 121.834 120.300 -0.084 0.000 2.165 358 Y HA -0.237 4.314 4.550 0.001 0.000 0.286 358 Y C 1.952 177.753 175.900 -0.164 0.000 1.155 358 Y CA 1.382 59.407 58.100 -0.125 0.000 1.164 358 Y CB -0.057 38.315 38.460 -0.148 0.000 0.978 358 Y HN -0.095 nan 8.280 nan 0.000 0.513 359 I N 0.418 120.811 120.570 -0.295 0.000 2.179 359 I HA -0.216 3.955 4.170 0.001 0.000 0.242 359 I C 2.703 178.708 176.117 -0.187 0.000 1.088 359 I CA 1.621 62.730 61.300 -0.319 0.000 1.357 359 I CB -1.995 35.886 38.000 -0.199 0.000 1.051 359 I HN 0.432 nan 8.210 nan 0.000 0.409 360 G N 0.313 109.071 108.800 -0.070 0.000 2.442 360 G HA2 -0.278 3.682 3.960 0.001 0.000 0.219 360 G HA3 -0.278 3.682 3.960 0.001 0.000 0.219 360 G C 1.973 176.816 174.900 -0.095 0.000 1.141 360 G CA 0.644 45.718 45.100 -0.042 0.000 0.763 360 G HN 0.274 nan 8.290 nan 0.000 0.554 361 R N 0.109 120.525 120.500 -0.140 0.000 2.075 361 R HA 0.002 4.343 4.340 0.001 0.000 0.232 361 R C 2.997 179.165 176.300 -0.220 0.000 1.126 361 R CA 1.447 57.455 56.100 -0.153 0.000 0.963 361 R CB -0.175 30.041 30.300 -0.140 0.000 0.858 361 R HN 0.337 nan 8.270 nan 0.000 0.435 362 S N 0.594 116.079 115.700 -0.359 0.000 2.368 362 S HA -0.085 4.386 4.470 0.001 0.000 0.225 362 S C 1.814 176.260 174.600 -0.257 0.000 1.030 362 S CA 0.998 58.978 58.200 -0.366 0.000 0.999 362 S CB -0.149 62.735 63.200 -0.527 0.000 0.844 362 S HN 0.235 nan 8.310 nan 0.000 0.459 363 L N 1.181 122.299 121.223 -0.175 0.000 2.017 363 L HA -0.129 4.212 4.340 0.001 0.000 0.208 363 L C 2.926 179.740 176.870 -0.093 0.000 1.073 363 L CA 1.071 55.867 54.840 -0.073 0.000 0.745 363 L CB -0.572 41.509 42.059 0.035 0.000 0.894 363 L HN 0.277 nan 8.230 nan 0.000 0.432 364 Q N -0.319 119.429 119.800 -0.086 0.000 2.030 364 Q HA -0.234 4.107 4.340 0.001 0.000 0.204 364 Q C 2.493 178.434 176.000 -0.098 0.000 0.986 364 Q CA 2.131 57.893 55.803 -0.069 0.000 0.843 364 Q CB -0.423 28.278 28.738 -0.062 0.000 0.904 364 Q HN 0.407 nan 8.270 nan 0.000 0.420 365 S N 0.616 116.236 115.700 -0.134 0.000 2.400 365 S HA -0.163 4.308 4.470 0.001 0.000 0.232 365 S C 1.560 176.061 174.600 -0.164 0.000 1.025 365 S CA 1.797 59.917 58.200 -0.133 0.000 0.993 365 S CB 0.032 63.149 63.200 -0.139 0.000 0.808 365 S HN 0.502 nan 8.310 nan 0.000 0.478 366 K N -1.977 118.254 120.400 -0.281 0.000 2.402 366 K HA 0.248 4.569 4.320 0.001 0.000 0.203 366 K C 0.701 177.088 176.600 -0.356 0.000 1.077 366 K CA -0.067 56.002 56.287 -0.362 0.000 1.051 366 K CB 0.068 32.290 32.500 -0.463 0.000 0.907 366 K HN 0.305 nan 8.250 nan 0.000 0.554 367 H N 0.912 119.961 119.070 -0.035 0.000 3.058 367 H HA 0.172 4.728 4.556 0.001 0.000 0.266 367 H C 0.058 175.368 175.328 -0.031 0.000 1.135 367 H CA -0.163 55.868 56.048 -0.029 0.000 1.174 367 H CB 0.720 30.466 29.762 -0.027 0.000 1.581 367 H HN 0.234 nan 8.280 nan 0.000 0.553 368 S N 1.511 117.240 115.700 0.048 0.000 2.579 368 S HA 0.037 4.508 4.470 0.001 0.000 0.275 368 S C 1.654 176.264 174.600 0.016 0.000 1.345 368 S CA -0.573 57.639 58.200 0.019 0.000 1.031 368 S CB 1.658 64.853 63.200 -0.007 0.000 0.892 368 S HN 0.565 nan 8.310 nan 0.000 0.529 369 R N 0.994 121.498 120.500 0.007 0.000 2.170 369 R HA -0.089 4.252 4.340 0.001 0.000 0.242 369 R C 0.971 177.271 176.300 0.000 0.000 1.145 369 R CA 1.525 57.627 56.100 0.004 0.000 0.984 369 R CB -0.391 29.907 30.300 -0.003 0.000 0.869 369 R HN 0.635 nan 8.270 nan 0.000 0.455 370 E N 0.718 120.916 120.200 -0.004 0.000 2.442 370 E HA 0.058 4.409 4.350 0.001 0.000 0.195 370 E C 1.675 178.269 176.600 -0.010 0.000 1.030 370 E CA 0.404 56.799 56.400 -0.008 0.000 0.869 370 E CB 0.312 30.005 29.700 -0.011 0.000 0.857 370 E HN 0.343 nan 8.360 nan 0.000 0.505 371 S N 1.888 117.582 115.700 -0.010 0.000 2.400 371 S HA -0.153 4.318 4.470 0.001 0.000 0.232 371 S C 1.368 175.960 174.600 -0.013 0.000 1.025 371 S CA 1.655 59.844 58.200 -0.018 0.000 0.993 371 S CB -0.102 63.084 63.200 -0.023 0.000 0.808 371 S HN 0.428 nan 8.310 nan 0.000 0.478 372 D N -0.062 120.336 120.400 -0.004 0.000 2.402 372 D HA 0.050 4.691 4.640 0.001 0.000 0.216 372 D C -0.070 176.228 176.300 -0.003 0.000 1.128 372 D CA -0.126 53.872 54.000 -0.002 0.000 0.833 372 D CB -0.041 40.762 40.800 0.005 0.000 0.971 372 D HN 0.204 nan 8.370 nan 0.000 0.503 373 I N 2.564 123.131 120.570 -0.005 0.000 2.325 373 I HA 0.260 4.431 4.170 0.001 0.000 0.291 373 I C -1.995 174.118 176.117 -0.007 0.000 1.019 373 I CA -2.079 59.218 61.300 -0.005 0.000 1.302 373 I CB 0.517 38.514 38.000 -0.006 0.000 1.401 373 I HN -0.243 nan 8.210 nan 0.000 0.485 374 P HA 0.086 nan 4.420 nan 0.000 0.267 374 P C 0.722 178.018 177.300 -0.006 0.000 1.200 374 P CA -0.152 62.944 63.100 -0.006 0.000 0.772 374 P CB 0.729 32.427 31.700 -0.004 0.000 0.855 375 A N 2.480 125.296 122.820 -0.007 0.000 1.978 375 A HA -0.205 4.116 4.320 0.001 0.000 0.220 375 A C 2.095 179.675 177.584 -0.006 0.000 1.170 375 A CA 2.169 54.202 52.037 -0.007 0.000 0.636 375 A CB -1.473 17.523 19.000 -0.007 0.000 0.810 375 A HN 0.634 nan 8.150 nan 0.000 0.448 376 S N -0.763 114.934 115.700 -0.005 0.000 2.428 376 S HA 0.045 4.515 4.470 0.001 0.000 0.230 376 S C 1.013 175.610 174.600 -0.005 0.000 1.014 376 S CA 0.585 58.782 58.200 -0.005 0.000 0.957 376 S CB -0.982 62.216 63.200 -0.004 0.000 0.784 376 S HN 0.210 nan 8.310 nan 0.000 0.499 377 V N 0.000 119.911 119.914 -0.005 0.000 2.409 377 V HA 0.000 4.121 4.120 0.001 0.000 0.244 377 V CA 0.000 62.297 62.300 -0.005 0.000 1.235 377 V CB 0.000 31.820 31.823 -0.005 0.000 1.184 377 V HN 0.000 nan 8.190 nan 0.000 0.556