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 1x81_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 SKHSR 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 0.000 175.809 175.800 0.015 0.000 0.967 55 F CA 0.000 58.013 58.000 0.022 0.000 1.383 55 F CB 0.000 39.013 39.000 0.022 0.000 1.145 56 L N 0.819 121.997 121.223 -0.074 0.000 2.483 56 L HA 0.522 4.863 4.340 0.002 0.000 0.159 56 L C 0.731 177.629 176.870 0.047 0.000 1.273 56 L CA 0.490 55.307 54.840 -0.039 0.000 2.526 56 L CB -0.026 42.003 42.059 -0.051 0.000 2.598 56 L HN 0.480 nan 8.230 nan 0.000 0.766 57 S N -2.111 113.629 115.700 0.068 0.000 2.560 57 S HA 0.147 4.619 4.470 0.002 0.000 0.283 57 S C 0.019 174.603 174.600 -0.026 0.000 1.141 57 S CA -0.736 57.484 58.200 0.034 0.000 0.902 57 S CB 1.006 64.220 63.200 0.022 0.000 1.104 57 S HN 0.387 nan 8.310 nan 0.000 0.454 58 L N 3.240 124.373 121.223 -0.149 0.000 2.189 58 L HA 0.071 4.412 4.340 0.002 0.000 0.214 58 L C 1.248 177.805 176.870 -0.522 0.000 1.097 58 L CA 2.191 56.752 54.840 -0.465 0.000 0.764 58 L CB -0.118 41.770 42.059 -0.286 0.000 0.900 58 L HN 0.759 nan 8.230 nan 0.000 0.436 59 D N -1.503 118.759 120.400 -0.230 0.000 2.407 59 D HA 0.098 4.739 4.640 0.002 0.000 0.208 59 D C 0.740 177.000 176.300 -0.066 0.000 1.083 59 D CA 0.627 54.533 54.000 -0.157 0.000 0.844 59 D CB 0.252 40.996 40.800 -0.093 0.000 0.967 59 D HN 0.435 nan 8.370 nan 0.000 0.506 60 S N 2.198 117.888 115.700 -0.018 0.000 2.558 60 S HA 0.021 4.493 4.470 0.002 0.000 0.291 60 S C -1.249 173.384 174.600 0.055 0.000 1.306 60 S CA -0.752 57.466 58.200 0.028 0.000 1.056 60 S CB 1.318 64.546 63.200 0.046 0.000 0.836 60 S HN 0.020 nan 8.310 nan 0.000 0.504 61 P HA -0.039 nan 4.420 nan 0.000 0.230 61 P C 0.880 178.207 177.300 0.046 0.000 1.158 61 P CA 0.933 64.056 63.100 0.038 0.000 0.769 61 P CB -0.061 31.651 31.700 0.020 0.000 0.807 62 T N -2.016 112.565 114.554 0.045 0.000 3.122 62 T HA 0.046 4.398 4.350 0.002 0.000 0.250 62 T C 0.285 174.999 174.700 0.023 0.000 1.067 62 T CA -0.716 61.395 62.100 0.018 0.000 0.966 62 T CB -0.864 68.000 68.868 -0.005 0.000 1.002 62 T HN -0.118 nan 8.240 nan 0.000 0.542 63 Y N 2.631 122.892 120.300 -0.065 0.000 2.578 63 Y HA 0.394 4.946 4.550 0.002 0.000 0.339 63 Y C -0.161 175.681 175.900 -0.097 0.000 1.231 63 Y CA -0.430 57.618 58.100 -0.087 0.000 1.461 63 Y CB 0.582 39.002 38.460 -0.066 0.000 1.323 63 Y HN 0.114 nan 8.280 nan 0.000 0.590 64 V N 5.139 124.483 119.914 -0.950 0.000 2.841 64 V HA 0.455 4.576 4.120 0.002 0.000 0.310 64 V C -0.851 174.615 176.094 -1.047 0.000 1.090 64 V CA -1.449 60.407 62.300 -0.740 0.000 0.930 64 V CB 1.488 33.051 31.823 -0.433 0.000 1.014 64 V HN 0.760 nan 8.190 nan 0.000 0.425 65 L N 2.700 123.564 121.223 -0.597 0.000 2.483 65 L HA 0.139 4.480 4.340 0.002 0.000 0.277 65 L C 1.312 177.880 176.870 -0.503 0.000 1.248 65 L CA 0.614 55.201 54.840 -0.421 0.000 0.825 65 L CB -0.566 41.379 42.059 -0.189 0.000 1.096 65 L HN 0.913 nan 8.230 nan 0.000 0.512 66 Y N 0.351 120.273 120.300 -0.630 0.000 2.395 66 Y HA -0.080 4.471 4.550 0.002 0.000 0.293 66 Y C 2.435 177.881 175.900 -0.757 0.000 1.123 66 Y CA 1.081 58.663 58.100 -0.863 0.000 1.227 66 Y CB -0.322 37.274 38.460 -1.439 0.000 1.012 66 Y HN 0.548 nan 8.280 nan 0.000 0.552 67 R N 0.668 120.874 120.500 -0.489 0.000 2.073 67 R HA -0.135 4.206 4.340 0.002 0.000 0.234 67 R C 0.386 176.677 176.300 -0.016 0.000 1.134 67 R CA 2.018 58.061 56.100 -0.096 0.000 0.952 67 R CB -0.276 30.028 30.300 0.007 0.000 0.850 67 R HN 0.123 nan 8.270 nan 0.000 0.433 68 D N 1.050 121.393 120.400 -0.096 0.000 2.663 68 D HA 0.053 4.695 4.640 0.002 0.000 0.243 68 D C -0.301 175.949 176.300 -0.084 0.000 1.218 68 D CA 0.389 54.346 54.000 -0.071 0.000 0.846 68 D CB 0.078 40.821 40.800 -0.095 0.000 1.014 68 D HN 0.242 nan 8.370 nan 0.000 0.476 69 R N -0.330 120.145 120.500 -0.042 0.000 2.778 69 R HA 0.600 4.942 4.340 0.002 0.000 0.277 69 R C 0.657 177.009 176.300 0.086 0.000 0.977 69 R CA -0.604 55.493 56.100 -0.005 0.000 0.950 69 R CB 1.856 32.157 30.300 0.001 0.000 1.165 69 R HN -0.059 nan 8.270 nan 0.000 0.474 70 A N 1.799 124.649 122.820 0.049 0.000 1.878 70 A HA -0.084 4.237 4.320 0.002 0.000 0.213 70 A C 1.446 179.055 177.584 0.043 0.000 1.192 70 A CA 0.858 52.918 52.037 0.039 0.000 0.619 70 A CB -0.230 18.769 19.000 -0.002 0.000 0.837 70 A HN 0.776 nan 8.150 nan 0.000 0.446 71 E N -0.799 119.415 120.200 0.025 0.000 2.233 71 E HA -0.229 4.122 4.350 0.002 0.000 0.199 71 E C 0.439 176.886 176.600 -0.254 0.000 1.004 71 E CA 1.380 57.712 56.400 -0.114 0.000 0.819 71 E CB -0.351 29.284 29.700 -0.108 0.000 0.738 71 E HN 0.863 nan 8.360 nan 0.000 0.478 72 W N -0.562 120.789 121.300 0.086 0.000 2.764 72 W HA 0.601 5.263 4.660 0.002 0.000 0.427 72 W C 1.274 177.908 176.519 0.191 0.000 0.896 72 W CA -0.191 57.273 57.345 0.199 0.000 2.307 72 W CB 0.041 29.732 29.460 0.386 0.000 1.192 72 W HN 0.056 nan 8.180 nan 0.000 0.731 73 A N 0.581 123.527 122.820 0.211 0.000 1.970 73 A HA -0.162 4.159 4.320 0.002 0.000 0.216 73 A C 1.906 179.550 177.584 0.100 0.000 1.170 73 A CA 1.798 53.927 52.037 0.154 0.000 0.645 73 A CB -0.410 18.640 19.000 0.083 0.000 0.816 73 A HN 0.360 nan 8.150 nan 0.000 0.447 74 D N -1.057 119.376 120.400 0.055 0.000 2.363 74 D HA 0.022 4.664 4.640 0.002 0.000 0.226 74 D C 0.175 176.483 176.300 0.014 0.000 1.020 74 D CA 0.254 54.264 54.000 0.017 0.000 0.892 74 D CB 0.008 40.796 40.800 -0.019 0.000 0.900 74 D HN 0.326 nan 8.370 nan 0.000 0.531 75 I N 1.329 121.926 120.570 0.044 0.000 2.466 75 I HA 0.195 4.366 4.170 0.002 0.000 0.289 75 I C -1.265 174.786 176.117 -0.110 0.000 1.026 75 I CA -1.143 60.154 61.300 -0.006 0.000 1.078 75 I CB 1.860 39.893 38.000 0.055 0.000 1.249 75 I HN -0.251 nan 8.210 nan 0.000 0.429 76 D N 9.869 130.195 120.400 -0.124 0.000 2.348 76 D HA 0.232 4.873 4.640 0.002 0.000 0.253 76 D C -2.222 173.902 176.300 -0.292 0.000 1.161 76 D CA -0.650 53.248 54.000 -0.171 0.000 0.876 76 D CB 0.738 41.481 40.800 -0.095 0.000 1.160 76 D HN 0.378 nan 8.370 nan 0.000 0.459 77 P HA 0.069 nan 4.420 nan 0.000 0.272 77 P C -0.485 176.705 177.300 -0.184 0.000 1.230 77 P CA -0.410 62.415 63.100 -0.458 0.000 0.788 77 P CB 1.095 32.557 31.700 -0.396 0.000 0.949 78 V N 3.866 123.703 119.914 -0.128 0.000 2.326 78 V HA 0.253 4.374 4.120 0.002 0.000 0.281 78 V C -1.655 174.423 176.094 -0.026 0.000 1.015 78 V CA -1.915 60.341 62.300 -0.073 0.000 0.823 78 V CB 1.189 32.960 31.823 -0.087 0.000 1.009 78 V HN 0.614 nan 8.190 nan 0.000 0.436 79 P HA 0.065 nan 4.420 nan 0.000 0.272 79 P C -0.559 176.763 177.300 0.036 0.000 1.254 79 P CA -0.227 62.892 63.100 0.032 0.000 0.795 79 P CB 1.136 32.859 31.700 0.039 0.000 1.022 80 Q N 0.173 120.012 119.800 0.065 0.000 2.318 80 Q HA 0.151 4.493 4.340 0.002 0.000 0.222 80 Q C -0.106 175.932 176.000 0.064 0.000 1.003 80 Q CA -0.311 55.536 55.803 0.074 0.000 0.936 80 Q CB 0.292 29.108 28.738 0.129 0.000 1.204 80 Q HN 0.257 nan 8.270 nan 0.000 0.524 81 N N 1.112 119.846 118.700 0.058 0.000 2.818 81 N HA 0.135 4.876 4.740 0.002 0.000 0.301 81 N C -1.065 174.473 175.510 0.048 0.000 1.821 81 N CA -0.079 52.998 53.050 0.044 0.000 0.930 81 N CB 0.497 39.002 38.487 0.031 0.000 1.263 81 N HN 0.492 nan 8.380 nan 0.000 0.487 82 D N 0.593 121.027 120.400 0.055 0.000 2.378 82 D HA 0.106 4.747 4.640 0.002 0.000 0.227 82 D C 1.016 177.334 176.300 0.030 0.000 1.012 82 D CA 0.992 55.020 54.000 0.046 0.000 0.905 82 D CB -0.047 40.779 40.800 0.043 0.000 0.895 82 D HN 0.657 nan 8.370 nan 0.000 0.532 83 G N 1.383 110.200 108.800 0.027 0.000 2.710 83 G HA2 -0.196 3.766 3.960 0.002 0.000 0.668 83 G HA3 -0.196 3.766 3.960 0.002 0.000 0.668 83 G C -1.578 173.332 174.900 0.016 0.000 1.320 83 G CA -0.248 44.864 45.100 0.020 0.000 0.860 83 G HN -0.034 nan 8.290 nan 0.000 0.538 84 P HA 0.013 nan 4.420 nan 0.000 0.216 84 P C 0.945 178.249 177.300 0.007 0.000 1.153 84 P CA 1.949 65.054 63.100 0.009 0.000 0.848 84 P CB -0.058 31.647 31.700 0.008 0.000 0.787 85 S N -0.276 115.427 115.700 0.005 0.000 2.406 85 S HA 0.536 5.007 4.470 0.002 0.000 0.224 85 S C -2.694 171.906 174.600 0.000 0.000 1.426 85 S CA -1.472 56.729 58.200 0.001 0.000 1.179 85 S CB 0.313 63.513 63.200 0.000 0.000 1.042 85 S HN -0.081 nan 8.310 nan 0.000 0.479 86 P HA 0.275 nan 4.420 nan 0.000 0.265 86 P C -0.259 177.033 177.300 -0.013 0.000 1.193 86 P CA -0.422 62.674 63.100 -0.005 0.000 0.765 86 P CB 0.703 32.397 31.700 -0.011 0.000 0.823 87 V N 0.089 119.997 119.914 -0.011 0.000 2.960 87 V HA 0.452 4.573 4.120 0.002 0.000 0.315 87 V C 0.582 176.663 176.094 -0.022 0.000 1.087 87 V CA -1.086 61.205 62.300 -0.015 0.000 0.982 87 V CB 1.532 33.351 31.823 -0.006 0.000 1.039 87 V HN 0.576 nan 8.190 nan 0.000 0.437 88 V N -0.942 118.954 119.914 -0.029 0.000 5.114 88 V HA -0.246 3.875 4.120 0.002 0.000 0.239 88 V C 0.314 176.374 176.094 -0.057 0.000 0.680 88 V CA 1.729 64.007 62.300 -0.038 0.000 0.660 88 V CB -2.405 29.405 31.823 -0.021 0.000 0.454 88 V HN 1.489 nan 8.190 nan 0.000 0.752 89 Q N 0.621 120.374 119.800 -0.080 0.000 2.259 89 Q HA 0.692 5.033 4.340 0.002 0.000 0.249 89 Q C -0.149 175.715 176.000 -0.226 0.000 0.914 89 Q CA -0.908 54.817 55.803 -0.130 0.000 0.904 89 Q CB 1.397 30.071 28.738 -0.107 0.000 1.213 89 Q HN 0.803 nan 8.270 nan 0.000 0.428 90 I N 3.630 123.950 120.570 -0.417 0.000 2.428 90 I HA 0.170 4.342 4.170 0.002 0.000 0.296 90 I C 0.098 175.768 176.117 -0.745 0.000 0.985 90 I CA -0.775 60.178 61.300 -0.579 0.000 1.260 90 I CB 1.380 38.979 38.000 -0.668 0.000 1.389 90 I HN 0.628 nan 8.210 nan 0.000 0.484 91 I N 6.874 127.180 120.570 -0.439 0.000 2.204 91 I HA 0.098 4.270 4.170 0.002 0.000 0.285 91 I C -0.115 175.872 176.117 -0.216 0.000 1.112 91 I CA -0.416 60.714 61.300 -0.284 0.000 1.502 91 I CB -1.602 36.307 38.000 -0.152 0.000 1.499 91 I HN 0.378 nan 8.210 nan 0.000 0.661 92 Y N 1.685 121.944 120.300 -0.067 0.000 3.053 92 Y HA -0.142 4.410 4.550 0.002 0.000 0.346 92 Y C 1.851 177.739 175.900 -0.020 0.000 1.279 92 Y CA 0.251 58.303 58.100 -0.080 0.000 1.513 92 Y CB -0.008 38.517 38.460 0.108 0.000 1.295 92 Y HN 0.537 nan 8.280 nan 0.000 0.642 93 S N 0.561 116.351 115.700 0.150 0.000 2.562 93 S HA 0.045 4.516 4.470 0.002 0.000 0.256 93 S C 1.099 175.805 174.600 0.176 0.000 1.248 93 S CA 0.067 58.339 58.200 0.119 0.000 0.988 93 S CB 0.507 63.764 63.200 0.094 0.000 1.035 93 S HN 0.818 nan 8.310 nan 0.000 0.548 94 E N -0.228 120.055 120.200 0.138 0.000 2.389 94 E HA 0.055 4.406 4.350 0.002 0.000 0.199 94 E C 1.843 178.529 176.600 0.144 0.000 0.978 94 E CA 0.083 56.562 56.400 0.132 0.000 0.912 94 E CB -0.027 29.727 29.700 0.091 0.000 0.907 94 E HN 0.685 nan 8.360 nan 0.000 0.494 95 K N -0.114 120.385 120.400 0.165 0.000 2.062 95 K HA -0.100 4.221 4.320 0.002 0.000 0.205 95 K C 1.980 178.698 176.600 0.197 0.000 1.051 95 K CA 0.732 57.133 56.287 0.189 0.000 0.941 95 K CB -0.178 32.432 32.500 0.184 0.000 0.719 95 K HN 0.019 nan 8.250 nan 0.000 0.440 96 F N 1.979 121.961 119.950 0.054 0.000 2.060 96 F HA -0.138 4.390 4.527 0.002 0.000 0.295 96 F C 2.597 178.402 175.800 0.008 0.000 1.120 96 F CA 1.722 59.737 58.000 0.025 0.000 1.205 96 F CB -0.300 38.696 39.000 -0.007 0.000 0.986 96 F HN -0.074 nan 8.300 nan 0.000 0.470 97 R N 0.476 121.125 120.500 0.250 0.000 2.113 97 R HA -0.276 4.066 4.340 0.002 0.000 0.244 97 R C 2.007 178.325 176.300 0.030 0.000 1.142 97 R CA 2.391 58.545 56.100 0.091 0.000 0.953 97 R CB -1.023 29.397 30.300 0.201 0.000 0.860 97 R HN 0.463 nan 8.270 nan 0.000 0.438 98 D N -0.494 119.937 120.400 0.051 0.000 2.182 98 D HA -0.203 4.438 4.640 0.002 0.000 0.193 98 D C 1.937 178.176 176.300 -0.102 0.000 0.999 98 D CA 2.652 56.653 54.000 0.002 0.000 0.850 98 D CB -0.158 40.633 40.800 -0.014 0.000 0.994 98 D HN 0.102 nan 8.370 nan 0.000 0.450 99 V N -0.412 119.383 119.914 -0.200 0.000 2.252 99 V HA -0.333 3.788 4.120 0.002 0.000 0.255 99 V C 2.303 178.138 176.094 -0.431 0.000 1.071 99 V CA 2.202 64.215 62.300 -0.478 0.000 1.050 99 V CB -0.964 30.594 31.823 -0.442 0.000 0.654 99 V HN 0.354 nan 8.190 nan 0.000 0.448 100 Y N 0.321 120.380 120.300 -0.402 0.000 2.293 100 Y HA -0.133 4.418 4.550 0.002 0.000 0.291 100 Y C 2.490 178.328 175.900 -0.102 0.000 1.137 100 Y CA 1.276 59.210 58.100 -0.276 0.000 1.202 100 Y CB -0.506 37.697 38.460 -0.428 0.000 0.990 100 Y HN 0.352 nan 8.280 nan 0.000 0.537 101 D N -1.261 119.175 120.400 0.060 0.000 2.178 101 D HA -0.194 4.447 4.640 0.002 0.000 0.201 101 D C 1.413 177.727 176.300 0.023 0.000 0.980 101 D CA 1.386 55.425 54.000 0.066 0.000 0.842 101 D CB -0.237 40.640 40.800 0.128 0.000 0.948 101 D HN 0.382 nan 8.370 nan 0.000 0.472 102 Y N -0.705 119.477 120.300 -0.196 0.000 2.517 102 Y HA 0.014 4.565 4.550 0.002 0.000 0.281 102 Y C 1.822 177.571 175.900 -0.251 0.000 1.125 102 Y CA -0.106 57.843 58.100 -0.251 0.000 1.283 102 Y CB -0.213 37.953 38.460 -0.490 0.000 1.042 102 Y HN -0.086 nan 8.280 nan 0.000 0.547 103 F N 0.672 120.445 119.950 -0.295 0.000 2.123 103 F HA -0.029 4.500 4.527 0.002 0.000 0.289 103 F C 2.199 177.841 175.800 -0.264 0.000 1.099 103 F CA 1.216 59.011 58.000 -0.341 0.000 1.234 103 F CB -0.448 38.229 39.000 -0.538 0.000 1.034 103 F HN -0.255 nan 8.300 nan 0.000 0.479 104 R N 0.854 121.193 120.500 -0.268 0.000 2.133 104 R HA -0.282 4.059 4.340 0.002 0.000 0.245 104 R C 2.416 178.486 176.300 -0.384 0.000 1.137 104 R CA 1.765 57.662 56.100 -0.339 0.000 0.947 104 R CB -1.436 28.794 30.300 -0.116 0.000 0.865 104 R HN 0.457 nan 8.270 nan 0.000 0.437 105 A N 0.967 123.633 122.820 -0.256 0.000 1.863 105 A HA -0.239 4.082 4.320 0.002 0.000 0.218 105 A C 2.459 179.908 177.584 -0.224 0.000 1.233 105 A CA 2.369 54.282 52.037 -0.207 0.000 0.655 105 A CB -1.123 17.766 19.000 -0.185 0.000 0.839 105 A HN 0.164 nan 8.150 nan 0.000 0.454 106 V N -0.266 119.526 119.914 -0.203 0.000 2.231 106 V HA -0.305 3.817 4.120 0.002 0.000 0.250 106 V C 2.511 178.359 176.094 -0.410 0.000 1.058 106 V CA 2.328 64.540 62.300 -0.148 0.000 1.022 106 V CB -1.053 30.781 31.823 0.018 0.000 0.640 106 V HN 0.614 nan 8.190 nan 0.000 0.445 107 L N -0.017 120.660 121.223 -0.911 0.000 1.971 107 L HA -0.265 4.076 4.340 0.002 0.000 0.215 107 L C 2.549 179.100 176.870 -0.531 0.000 1.072 107 L CA 2.519 56.685 54.840 -1.123 0.000 0.758 107 L CB -1.049 40.180 42.059 -1.383 0.000 0.889 107 L HN 0.438 nan 8.230 nan 0.000 0.433 108 Q N -0.441 119.123 119.800 -0.393 0.000 2.248 108 Q HA -0.233 4.109 4.340 0.002 0.000 0.208 108 Q C 1.700 177.612 176.000 -0.147 0.000 0.984 108 Q CA 2.030 57.702 55.803 -0.218 0.000 0.875 108 Q CB -0.009 28.625 28.738 -0.173 0.000 0.910 108 Q HN 0.682 nan 8.270 nan 0.000 0.433 109 R N -0.694 119.720 120.500 -0.143 0.000 2.432 109 R HA 0.140 4.481 4.340 0.002 0.000 0.260 109 R C -0.171 176.110 176.300 -0.032 0.000 0.935 109 R CA 0.578 56.635 56.100 -0.070 0.000 1.080 109 R CB 0.030 30.300 30.300 -0.049 0.000 1.155 109 R HN 0.050 nan 8.270 nan 0.000 0.531 110 D N 2.551 122.919 120.400 -0.054 0.000 2.723 110 D HA -0.216 4.425 4.640 0.002 0.000 0.236 110 D C -0.645 175.749 176.300 0.157 0.000 1.138 110 D CA 0.809 54.854 54.000 0.075 0.000 0.676 110 D CB -0.765 40.077 40.800 0.071 0.000 1.069 110 D HN 0.625 nan 8.370 nan 0.000 0.430 111 E N 0.483 120.782 120.200 0.164 0.000 1.858 111 E HA 0.070 4.421 4.350 0.002 0.000 0.267 111 E C -0.003 176.727 176.600 0.217 0.000 1.215 111 E CA -0.582 55.913 56.400 0.158 0.000 0.952 111 E CB 0.299 30.069 29.700 0.117 0.000 1.058 111 E HN 0.111 nan 8.360 nan 0.000 0.407 112 R N 2.369 122.941 120.500 0.120 0.000 4.886 112 R HA 0.046 4.387 4.340 0.002 0.000 0.181 112 R C -0.422 175.886 176.300 0.013 0.000 1.989 112 R CA 0.019 56.137 56.100 0.031 0.000 1.623 112 R CB -0.506 29.788 30.300 -0.010 0.000 1.383 112 R HN 0.326 nan 8.270 nan 0.000 0.847 113 S N -1.750 113.985 115.700 0.059 0.000 2.541 113 S HA 0.173 4.644 4.470 0.002 0.000 0.283 113 S C 0.986 175.632 174.600 0.077 0.000 1.196 113 S CA -0.962 57.262 58.200 0.040 0.000 1.062 113 S CB 2.037 65.247 63.200 0.015 0.000 1.009 113 S HN 0.332 nan 8.310 nan 0.000 0.502 114 E N 1.738 121.967 120.200 0.049 0.000 2.333 114 E HA -0.198 4.153 4.350 0.002 0.000 0.198 114 E C 1.983 178.690 176.600 0.179 0.000 1.007 114 E CA 1.547 58.010 56.400 0.105 0.000 0.845 114 E CB -0.093 29.635 29.700 0.047 0.000 0.766 114 E HN 0.820 nan 8.360 nan 0.000 0.507 115 R N -0.656 119.910 120.500 0.110 0.000 2.100 115 R HA 0.207 4.549 4.340 0.002 0.000 0.220 115 R C 2.259 178.811 176.300 0.420 0.000 1.091 115 R CA 0.963 57.148 56.100 0.142 0.000 0.986 115 R CB -0.437 29.720 30.300 -0.239 0.000 0.888 115 R HN 0.102 nan 8.270 nan 0.000 0.444 116 A N 1.291 124.347 122.820 0.393 0.000 1.929 116 A HA -0.097 4.224 4.320 0.002 0.000 0.216 116 A C 1.964 179.762 177.584 0.358 0.000 1.176 116 A CA 0.881 53.250 52.037 0.552 0.000 0.628 116 A CB -0.738 18.563 19.000 0.503 0.000 0.816 116 A HN 0.454 nan 8.150 nan 0.000 0.444 117 F N 1.333 121.352 119.950 0.116 0.000 2.085 117 F HA -0.264 4.265 4.527 0.002 0.000 0.299 117 F C 1.942 177.749 175.800 0.012 0.000 1.096 117 F CA 2.351 60.354 58.000 0.005 0.000 1.227 117 F CB -0.266 38.714 39.000 -0.033 0.000 0.983 117 F HN 0.193 nan 8.300 nan 0.000 0.482 118 K N -0.339 119.976 120.400 -0.143 0.000 2.296 118 K HA -0.067 4.254 4.320 0.002 0.000 0.200 118 K C 1.905 178.441 176.600 -0.106 0.000 1.048 118 K CA 0.979 57.114 56.287 -0.254 0.000 0.966 118 K CB -0.379 32.125 32.500 0.006 0.000 0.754 118 K HN 0.321 nan 8.250 nan 0.000 0.466 119 L N 1.750 123.019 121.223 0.076 0.000 2.083 119 L HA -0.156 4.185 4.340 0.002 0.000 0.209 119 L C 2.206 178.937 176.870 -0.231 0.000 1.083 119 L CA 2.109 56.926 54.840 -0.037 0.000 0.752 119 L CB -1.045 40.990 42.059 -0.040 0.000 0.899 119 L HN 0.239 nan 8.230 nan 0.000 0.433 120 T N -2.990 111.450 114.554 -0.191 0.000 2.915 120 T HA -0.234 4.118 4.350 0.002 0.000 0.269 120 T C 2.051 176.448 174.700 -0.504 0.000 1.071 120 T CA 1.280 63.176 62.100 -0.340 0.000 1.132 120 T CB -0.607 68.154 68.868 -0.178 0.000 0.878 120 T HN 0.476 nan 8.240 nan 0.000 0.479 121 R N 1.016 121.216 120.500 -0.499 0.000 2.148 121 R HA -0.072 4.269 4.340 0.002 0.000 0.227 121 R C 1.351 177.453 176.300 -0.330 0.000 1.103 121 R CA 1.480 57.280 56.100 -0.500 0.000 0.983 121 R CB -0.186 29.772 30.300 -0.571 0.000 0.874 121 R HN 0.326 nan 8.270 nan 0.000 0.451 122 D N -0.044 120.180 120.400 -0.293 0.000 2.213 122 D HA 0.008 4.649 4.640 0.002 0.000 0.205 122 D C 1.559 177.659 176.300 -0.335 0.000 0.961 122 D CA 1.127 54.989 54.000 -0.229 0.000 0.853 122 D CB 0.044 40.776 40.800 -0.113 0.000 0.967 122 D HN 0.321 nan 8.370 nan 0.000 0.496 123 A N 0.511 123.003 122.820 -0.546 0.000 1.929 123 A HA -0.054 4.267 4.320 0.002 0.000 0.216 123 A C 2.256 179.554 177.584 -0.477 0.000 1.176 123 A CA 0.591 52.163 52.037 -0.775 0.000 0.628 123 A CB -0.521 17.677 19.000 -1.338 0.000 0.816 123 A HN 0.148 nan 8.150 nan 0.000 0.444 124 I N -0.370 119.890 120.570 -0.517 0.000 2.163 124 I HA -0.248 3.923 4.170 0.002 0.000 0.240 124 I C 2.446 178.444 176.117 -0.198 0.000 1.081 124 I CA 1.580 62.580 61.300 -0.500 0.000 1.353 124 I CB -0.407 37.133 38.000 -0.766 0.000 1.054 124 I HN 0.414 nan 8.210 nan 0.000 0.407 125 E N 0.575 120.683 120.200 -0.153 0.000 2.204 125 E HA -0.187 4.164 4.350 0.002 0.000 0.195 125 E C 2.206 178.815 176.600 0.014 0.000 0.990 125 E CA 1.001 57.374 56.400 -0.045 0.000 0.821 125 E CB -0.042 29.628 29.700 -0.050 0.000 0.750 125 E HN 0.505 nan 8.360 nan 0.000 0.477 126 L N 0.173 121.414 121.223 0.030 0.000 2.395 126 L HA -0.009 4.332 4.340 0.002 0.000 0.218 126 L C 0.804 177.869 176.870 0.324 0.000 1.130 126 L CA 0.342 55.305 54.840 0.204 0.000 0.826 126 L CB 0.134 42.309 42.059 0.193 0.000 0.941 126 L HN 0.069 nan 8.230 nan 0.000 0.451 127 N N -0.657 118.164 118.700 0.201 0.000 3.029 127 N HA 0.144 4.885 4.740 0.002 0.000 0.198 127 N C 0.265 175.872 175.510 0.162 0.000 1.444 127 N CA 0.248 53.417 53.050 0.198 0.000 0.784 127 N CB 0.558 39.185 38.487 0.233 0.000 1.539 127 N HN 0.001 nan 8.380 nan 0.000 0.582 128 A N 0.713 123.642 122.820 0.182 0.000 2.259 128 A HA 0.195 4.516 4.320 0.002 0.000 0.212 128 A C 1.667 179.520 177.584 0.449 0.000 1.178 128 A CA 1.357 53.605 52.037 0.352 0.000 0.734 128 A CB -0.298 18.903 19.000 0.335 0.000 0.774 128 A HN 0.617 nan 8.150 nan 0.000 0.481 129 A N -0.533 122.453 122.820 0.278 0.000 2.345 129 A HA 0.151 4.472 4.320 0.002 0.000 0.225 129 A C 0.808 178.553 177.584 0.268 0.000 1.243 129 A CA -0.269 51.916 52.037 0.248 0.000 0.875 129 A CB -0.267 18.846 19.000 0.188 0.000 0.929 129 A HN 0.369 nan 8.150 nan 0.000 0.502 130 N N 0.979 119.832 118.700 0.254 0.000 2.482 130 N HA 0.122 4.863 4.740 0.002 0.000 0.242 130 N C 0.731 176.364 175.510 0.206 0.000 1.100 130 N CA -0.281 52.828 53.050 0.097 0.000 0.946 130 N CB 0.274 38.777 38.487 0.027 0.000 1.227 130 N HN 0.512 nan 8.380 nan 0.000 0.508 131 Y N 1.995 122.459 120.300 0.273 0.000 2.274 131 Y HA -0.076 4.475 4.550 0.002 0.000 0.290 131 Y C 1.788 177.869 175.900 0.302 0.000 1.145 131 Y CA 0.942 59.206 58.100 0.275 0.000 1.203 131 Y CB -0.947 37.595 38.460 0.138 0.000 0.984 131 Y HN 0.206 nan 8.280 nan 0.000 0.533 132 T N 0.545 115.020 114.554 -0.132 0.000 2.708 132 T HA -0.159 4.192 4.350 0.002 0.000 0.266 132 T C 2.056 176.937 174.700 0.301 0.000 1.037 132 T CA 1.841 64.022 62.100 0.135 0.000 1.146 132 T CB -0.849 68.020 68.868 0.001 0.000 0.865 132 T HN 0.286 nan 8.240 nan 0.000 0.435 133 V N -0.128 119.843 119.914 0.094 0.000 2.295 133 V HA -0.172 3.950 4.120 0.002 0.000 0.246 133 V C 2.155 178.291 176.094 0.070 0.000 1.049 133 V CA 1.396 63.649 62.300 -0.077 0.000 1.024 133 V CB -0.928 30.503 31.823 -0.654 0.000 0.648 133 V HN 0.566 nan 8.190 nan 0.000 0.447 134 W N -0.375 120.960 121.300 0.058 0.000 2.350 134 W HA -0.211 4.450 4.660 0.002 0.000 0.289 134 W C 2.602 179.240 176.519 0.199 0.000 1.215 134 W CA 1.891 59.272 57.345 0.061 0.000 1.236 134 W CB -0.438 29.052 29.460 0.050 0.000 1.130 134 W HN 0.403 nan 8.180 nan 0.000 0.541 135 H N -1.213 118.106 119.070 0.414 0.000 2.276 135 H HA -0.236 4.321 4.556 0.002 0.000 0.301 135 H C 1.885 177.440 175.328 0.378 0.000 1.073 135 H CA 2.023 58.297 56.048 0.376 0.000 1.311 135 H CB -1.034 28.940 29.762 0.355 0.000 1.379 135 H HN 0.043 nan 8.280 nan 0.000 0.494 136 F N 1.346 121.414 119.950 0.197 0.000 2.411 136 F HA -0.134 4.395 4.527 0.002 0.000 0.299 136 F C 2.523 178.402 175.800 0.133 0.000 1.077 136 F CA 1.439 59.518 58.000 0.131 0.000 1.439 136 F CB -0.306 38.876 39.000 0.304 0.000 1.085 136 F HN 0.161 nan 8.300 nan 0.000 0.564 137 R N -0.057 120.515 120.500 0.120 0.000 2.112 137 R HA 0.012 4.354 4.340 0.002 0.000 0.216 137 R C 2.353 178.757 176.300 0.174 0.000 1.080 137 R CA 0.565 56.723 56.100 0.096 0.000 0.996 137 R CB -0.059 30.279 30.300 0.065 0.000 0.902 137 R HN 0.184 nan 8.270 nan 0.000 0.449 138 R N 0.140 120.770 120.500 0.217 0.000 2.148 138 R HA -0.038 4.303 4.340 0.002 0.000 0.227 138 R C 2.158 178.568 176.300 0.184 0.000 1.103 138 R CA 1.140 57.420 56.100 0.300 0.000 0.983 138 R CB -0.249 30.194 30.300 0.237 0.000 0.874 138 R HN 0.098 nan 8.270 nan 0.000 0.451 139 V N 1.910 121.804 119.914 -0.033 0.000 2.261 139 V HA -0.229 3.892 4.120 0.002 0.000 0.246 139 V C 2.389 178.402 176.094 -0.136 0.000 1.047 139 V CA 1.694 63.934 62.300 -0.100 0.000 1.015 139 V CB -0.460 31.253 31.823 -0.183 0.000 0.642 139 V HN 0.254 nan 8.190 nan 0.000 0.446 140 L N -0.850 120.230 121.223 -0.237 0.000 2.141 140 L HA -0.143 4.198 4.340 0.002 0.000 0.209 140 L C 2.396 179.121 176.870 -0.242 0.000 1.094 140 L CA 1.172 55.868 54.840 -0.241 0.000 0.763 140 L CB -0.457 41.485 42.059 -0.196 0.000 0.908 140 L HN 0.316 nan 8.230 nan 0.000 0.437 141 L N -0.022 121.125 121.223 -0.125 0.000 2.046 141 L HA -0.217 4.125 4.340 0.002 0.000 0.208 141 L C 2.881 179.637 176.870 -0.189 0.000 1.077 141 L CA 1.416 56.163 54.840 -0.156 0.000 0.747 141 L CB -0.383 41.779 42.059 0.172 0.000 0.896 141 L HN 0.388 nan 8.230 nan 0.000 0.432 142 R N -0.765 119.652 120.500 -0.139 0.000 2.075 142 R HA -0.005 4.336 4.340 0.002 0.000 0.226 142 R C 2.043 178.233 176.300 -0.184 0.000 1.114 142 R CA 1.576 57.538 56.100 -0.230 0.000 0.972 142 R CB -0.958 29.227 30.300 -0.191 0.000 0.869 142 R HN 0.017 nan 8.270 nan 0.000 0.437 143 S N 1.224 116.838 115.700 -0.144 0.000 2.348 143 S HA 0.116 4.587 4.470 0.002 0.000 0.219 143 S C 1.829 176.343 174.600 -0.143 0.000 1.033 143 S CA 1.129 59.256 58.200 -0.122 0.000 0.974 143 S CB -0.330 62.814 63.200 -0.093 0.000 0.868 143 S HN 0.209 nan 8.310 nan 0.000 0.459 144 L N 1.093 122.207 121.223 -0.182 0.000 2.353 144 L HA -0.049 4.292 4.340 0.002 0.000 0.220 144 L C 0.395 177.137 176.870 -0.212 0.000 1.133 144 L CA 0.697 55.415 54.840 -0.204 0.000 0.798 144 L CB -0.757 41.124 42.059 -0.296 0.000 0.922 144 L HN 0.415 nan 8.230 nan 0.000 0.445 145 Q N 0.623 120.290 119.800 -0.220 0.000 2.459 145 Q HA -0.151 4.190 4.340 0.002 0.000 0.322 145 Q C -0.485 175.385 176.000 -0.216 0.000 1.427 145 Q CA 0.429 56.108 55.803 -0.207 0.000 0.861 145 Q CB -0.690 27.952 28.738 -0.160 0.000 1.137 145 Q HN 0.283 nan 8.270 nan 0.000 0.394 146 K N 1.166 121.401 120.400 -0.276 0.000 2.185 146 K HA 0.092 4.414 4.320 0.002 0.000 0.271 146 K C 0.069 176.581 176.600 -0.147 0.000 1.013 146 K CA -0.476 55.653 56.287 -0.264 0.000 0.943 146 K CB 0.583 32.803 32.500 -0.466 0.000 0.998 146 K HN 0.179 nan 8.250 nan 0.000 0.468 147 D N 3.381 123.723 120.400 -0.096 0.000 2.359 147 D HA -0.064 4.577 4.640 0.002 0.000 0.273 147 D C 0.957 177.253 176.300 -0.007 0.000 1.362 147 D CA 0.197 54.167 54.000 -0.050 0.000 1.010 147 D CB 0.079 40.858 40.800 -0.036 0.000 1.090 147 D HN 0.382 nan 8.370 nan 0.000 0.521 148 L N 2.465 123.690 121.223 0.003 0.000 2.447 148 L HA -0.170 4.171 4.340 0.002 0.000 0.225 148 L C 2.147 179.058 176.870 0.068 0.000 1.148 148 L CA 0.685 55.565 54.840 0.068 0.000 0.808 148 L CB -0.196 41.922 42.059 0.099 0.000 0.928 148 L HN 0.428 nan 8.230 nan 0.000 0.448 149 Q N -0.420 119.401 119.800 0.037 0.000 2.354 149 Q HA -0.102 4.239 4.340 0.002 0.000 0.203 149 Q C 1.860 177.878 176.000 0.030 0.000 0.933 149 Q CA 0.752 56.570 55.803 0.025 0.000 0.901 149 Q CB 0.458 29.200 28.738 0.008 0.000 1.007 149 Q HN 0.545 nan 8.270 nan 0.000 0.495 150 E N 0.245 120.471 120.200 0.043 0.000 2.170 150 E HA -0.149 4.202 4.350 0.002 0.000 0.191 150 E C 1.262 177.929 176.600 0.112 0.000 0.981 150 E CA 0.515 56.949 56.400 0.056 0.000 0.830 150 E CB 0.354 30.081 29.700 0.043 0.000 0.775 150 E HN 0.049 nan 8.360 nan 0.000 0.470 151 E N -0.089 120.194 120.200 0.139 0.000 2.427 151 E HA -0.073 4.279 4.350 0.002 0.000 0.196 151 E C 1.623 178.348 176.600 0.209 0.000 1.028 151 E CA 0.599 57.139 56.400 0.233 0.000 0.864 151 E CB 0.081 29.933 29.700 0.253 0.000 0.813 151 E HN 0.198 nan 8.360 nan 0.000 0.514 152 M N 0.225 119.882 119.600 0.095 0.000 2.334 152 M HA 0.016 4.497 4.480 0.002 0.000 0.266 152 M C 1.162 177.434 176.300 -0.047 0.000 1.082 152 M CA 0.716 56.017 55.300 0.003 0.000 1.141 152 M CB -0.502 32.076 32.600 -0.038 0.000 1.380 152 M HN 0.134 nan 8.290 nan 0.000 0.440 153 N N -0.237 118.463 118.700 0.001 0.000 2.244 153 N HA -0.183 4.559 4.740 0.002 0.000 0.183 153 N C 1.616 177.133 175.510 0.013 0.000 1.016 153 N CA 1.032 54.069 53.050 -0.022 0.000 0.866 153 N CB -0.591 37.903 38.487 0.011 0.000 0.980 153 N HN 0.370 nan 8.380 nan 0.000 0.430 154 Y N 1.608 121.903 120.300 -0.008 0.000 2.089 154 Y HA -0.122 4.429 4.550 0.002 0.000 0.282 154 Y C 2.285 178.186 175.900 0.002 0.000 1.139 154 Y CA 1.097 59.203 58.100 0.010 0.000 1.123 154 Y CB -0.699 37.795 38.460 0.056 0.000 0.980 154 Y HN -0.091 nan 8.280 nan 0.000 0.493 155 I N 0.450 120.935 120.570 -0.141 0.000 2.454 155 I HA -0.270 3.902 4.170 0.002 0.000 0.254 155 I C 2.154 178.071 176.117 -0.334 0.000 1.156 155 I CA 1.240 62.400 61.300 -0.234 0.000 1.433 155 I CB -0.570 37.442 38.000 0.020 0.000 1.082 155 I HN 0.383 nan 8.210 nan 0.000 0.432 156 I N 0.069 120.420 120.570 -0.364 0.000 2.286 156 I HA -0.300 3.871 4.170 0.002 0.000 0.248 156 I C 2.557 178.552 176.117 -0.202 0.000 1.115 156 I CA 1.250 62.253 61.300 -0.495 0.000 1.392 156 I CB -0.641 37.061 38.000 -0.497 0.000 1.065 156 I HN 0.262 nan 8.210 nan 0.000 0.418 157 A N 1.178 123.870 122.820 -0.213 0.000 1.902 157 A HA -0.157 4.164 4.320 0.002 0.000 0.217 157 A C 2.204 179.676 177.584 -0.187 0.000 1.181 157 A CA 1.335 53.274 52.037 -0.163 0.000 0.623 157 A CB -0.516 18.390 19.000 -0.156 0.000 0.818 157 A HN 0.299 nan 8.150 nan 0.000 0.443 158 I N -0.030 120.352 120.570 -0.313 0.000 2.315 158 I HA -0.178 3.993 4.170 0.002 0.000 0.248 158 I C 2.374 178.383 176.117 -0.179 0.000 1.117 158 I CA 1.075 62.230 61.300 -0.241 0.000 1.404 158 I CB -1.228 36.606 38.000 -0.276 0.000 1.071 158 I HN 0.297 nan 8.210 nan 0.000 0.419 159 I N 0.603 121.033 120.570 -0.233 0.000 2.226 159 I HA -0.238 3.933 4.170 0.002 0.000 0.245 159 I C 2.492 178.515 176.117 -0.157 0.000 1.100 159 I CA 1.117 62.230 61.300 -0.311 0.000 1.374 159 I CB -0.323 37.385 38.000 -0.488 0.000 1.057 159 I HN 0.205 nan 8.210 nan 0.000 0.413 160 E N 0.774 120.937 120.200 -0.062 0.000 2.204 160 E HA -0.217 4.134 4.350 0.002 0.000 0.195 160 E C 1.886 178.469 176.600 -0.028 0.000 0.990 160 E CA 1.152 57.536 56.400 -0.027 0.000 0.821 160 E CB -0.056 29.654 29.700 0.018 0.000 0.750 160 E HN 0.610 nan 8.360 nan 0.000 0.477 161 E N -0.021 120.154 120.200 -0.042 0.000 2.250 161 E HA -0.013 4.338 4.350 0.002 0.000 0.192 161 E C 0.312 176.909 176.600 -0.005 0.000 0.986 161 E CA 0.323 56.709 56.400 -0.023 0.000 0.849 161 E CB 0.340 30.020 29.700 -0.033 0.000 0.797 161 E HN 0.151 nan 8.360 nan 0.000 0.482 162 Q N -0.110 119.684 119.800 -0.011 0.000 3.557 162 Q HA 0.151 4.493 4.340 0.002 0.000 0.264 162 Q C -2.374 173.662 176.000 0.061 0.000 0.850 162 Q CA -1.199 54.624 55.803 0.032 0.000 0.833 162 Q CB 1.539 30.301 28.738 0.040 0.000 1.505 162 Q HN 0.013 nan 8.270 nan 0.000 0.402 163 P HA -0.150 nan 4.420 nan 0.000 0.234 163 P C 0.402 177.959 177.300 0.430 0.000 1.162 163 P CA 0.980 64.221 63.100 0.235 0.000 0.759 163 P CB 0.305 32.104 31.700 0.164 0.000 0.813 164 K N -1.274 119.316 120.400 0.317 0.000 2.455 164 K HA 0.146 4.467 4.320 0.002 0.000 0.206 164 K C 0.131 176.943 176.600 0.354 0.000 1.027 164 K CA -0.175 56.330 56.287 0.363 0.000 1.113 164 K CB -0.174 32.458 32.500 0.219 0.000 0.850 164 K HN 0.276 nan 8.250 nan 0.000 0.503 165 N N 0.439 119.314 118.700 0.292 0.000 2.498 165 N HA 0.006 4.748 4.740 0.002 0.000 0.287 165 N C 0.239 175.791 175.510 0.069 0.000 1.097 165 N CA -0.137 53.012 53.050 0.164 0.000 0.973 165 N CB 0.612 39.149 38.487 0.083 0.000 1.153 165 N HN -0.052 nan 8.380 nan 0.000 0.472 166 Y N 2.652 122.837 120.300 -0.191 0.000 2.448 166 Y HA 0.103 4.654 4.550 0.002 0.000 0.289 166 Y C 1.918 177.688 175.900 -0.216 0.000 1.114 166 Y CA 1.191 59.038 58.100 -0.421 0.000 1.235 166 Y CB 0.153 38.470 38.460 -0.239 0.000 1.045 166 Y HN 0.619 nan 8.280 nan 0.000 0.554 167 Q N -0.450 119.115 119.800 -0.393 0.000 2.245 167 Q HA -0.049 4.292 4.340 0.002 0.000 0.201 167 Q C 2.290 177.763 176.000 -0.878 0.000 0.955 167 Q CA 1.000 56.422 55.803 -0.635 0.000 0.870 167 Q CB -0.262 28.203 28.738 -0.456 0.000 0.945 167 Q HN 0.430 nan 8.270 nan 0.000 0.461 168 V N -0.823 118.721 119.914 -0.616 0.000 3.217 168 V HA -0.117 4.005 4.120 0.002 0.000 0.264 168 V C 0.850 176.621 176.094 -0.537 0.000 1.135 168 V CA 0.849 62.733 62.300 -0.694 0.000 1.142 168 V CB -0.224 31.382 31.823 -0.362 0.000 0.754 168 V HN 0.356 nan 8.190 nan 0.000 0.484 169 W N -1.221 119.851 121.300 -0.381 0.000 2.762 169 W HA 0.159 4.820 4.660 0.002 0.000 0.265 169 W C 2.336 178.696 176.519 -0.265 0.000 1.263 169 W CA 0.651 57.831 57.345 -0.274 0.000 1.411 169 W CB -0.318 29.031 29.460 -0.185 0.000 1.065 169 W HN 0.432 nan 8.180 nan 0.000 0.609 170 H N -1.260 117.664 119.070 -0.244 0.000 2.389 170 H HA -0.186 4.372 4.556 0.002 0.000 0.299 170 H C 2.088 177.252 175.328 -0.273 0.000 1.081 170 H CA 2.438 58.298 56.048 -0.312 0.000 1.345 170 H CB -0.360 29.116 29.762 -0.476 0.000 1.393 170 H HN 0.134 nan 8.280 nan 0.000 0.520 171 H N 0.376 119.155 119.070 -0.486 0.000 2.321 171 H HA -0.038 4.519 4.556 0.002 0.000 0.300 171 H C 2.490 177.622 175.328 -0.327 0.000 1.087 171 H CA 1.959 57.745 56.048 -0.438 0.000 1.319 171 H CB -0.094 29.422 29.762 -0.409 0.000 1.379 171 H HN 0.284 nan 8.280 nan 0.000 0.501 172 R N 0.079 120.441 120.500 -0.229 0.000 2.189 172 R HA -0.063 4.278 4.340 0.002 0.000 0.223 172 R C 2.355 178.579 176.300 -0.127 0.000 1.092 172 R CA 1.022 57.004 56.100 -0.196 0.000 0.989 172 R CB -0.038 30.134 30.300 -0.213 0.000 0.876 172 R HN 0.273 nan 8.270 nan 0.000 0.457 173 R N -0.259 120.106 120.500 -0.224 0.000 2.127 173 R HA -0.013 4.328 4.340 0.002 0.000 0.217 173 R C 1.890 177.951 176.300 -0.399 0.000 1.074 173 R CA 0.864 56.725 56.100 -0.398 0.000 0.991 173 R CB 0.170 30.082 30.300 -0.646 0.000 0.895 173 R HN 0.085 nan 8.270 nan 0.000 0.450 174 V N 1.573 121.160 119.914 -0.545 0.000 2.270 174 V HA -0.256 3.866 4.120 0.002 0.000 0.245 174 V C 2.383 178.146 176.094 -0.551 0.000 1.043 174 V CA 1.616 63.507 62.300 -0.683 0.000 1.014 174 V CB -0.468 30.779 31.823 -0.960 0.000 0.645 174 V HN 0.289 nan 8.190 nan 0.000 0.447 175 L N -0.142 120.831 121.223 -0.417 0.000 1.955 175 L HA -0.192 4.149 4.340 0.002 0.000 0.213 175 L C 2.534 179.479 176.870 0.125 0.000 1.072 175 L CA 1.617 56.412 54.840 -0.074 0.000 0.755 175 L CB -1.022 40.983 42.059 -0.091 0.000 0.888 175 L HN 0.179 nan 8.230 nan 0.000 0.432 176 V N 0.746 120.738 119.914 0.128 0.000 2.363 176 V HA -0.316 3.806 4.120 0.002 0.000 0.254 176 V C 2.395 178.728 176.094 0.397 0.000 1.074 176 V CA 2.391 64.845 62.300 0.256 0.000 1.069 176 V CB -0.924 31.121 31.823 0.370 0.000 0.659 176 V HN 0.694 nan 8.190 nan 0.000 0.455 177 E N -2.194 118.271 120.200 0.442 0.000 2.447 177 E HA -0.154 4.198 4.350 0.002 0.000 0.195 177 E C 1.877 178.715 176.600 0.397 0.000 1.028 177 E CA 0.336 57.016 56.400 0.467 0.000 0.876 177 E CB -0.227 29.764 29.700 0.486 0.000 0.885 177 E HN 0.613 nan 8.360 nan 0.000 0.500 178 W N 1.151 122.529 121.300 0.131 0.000 2.518 178 W HA 0.216 4.877 4.660 0.002 0.000 0.273 178 W C 1.561 178.119 176.519 0.065 0.000 1.247 178 W CA 0.524 57.911 57.345 0.069 0.000 1.288 178 W CB 0.170 29.642 29.460 0.019 0.000 1.107 178 W HN 0.093 nan 8.180 nan 0.000 0.586 179 L N 0.224 121.629 121.223 0.304 0.000 2.638 179 L HA 0.103 4.444 4.340 0.002 0.000 0.232 179 L C 0.770 177.745 176.870 0.176 0.000 1.099 179 L CA 0.197 55.146 54.840 0.181 0.000 0.883 179 L CB -0.283 41.861 42.059 0.142 0.000 1.136 179 L HN -0.325 nan 8.230 nan 0.000 0.492 180 K N 1.136 121.687 120.400 0.252 0.000 3.117 180 K HA -0.213 4.108 4.320 0.002 0.000 0.269 180 K C -0.501 176.268 176.600 0.282 0.000 1.098 180 K CA 0.748 57.218 56.287 0.304 0.000 0.785 180 K CB -1.883 30.728 32.500 0.184 0.000 1.242 180 K HN 0.423 nan 8.250 nan 0.000 0.491 181 D N 0.098 120.605 120.400 0.177 0.000 2.473 181 D HA 0.267 4.908 4.640 0.002 0.000 0.253 181 D C -1.853 174.355 176.300 -0.153 0.000 1.233 181 D CA -1.614 52.403 54.000 0.028 0.000 0.908 181 D CB 1.317 42.138 40.800 0.036 0.000 1.170 181 D HN -0.098 nan 8.370 nan 0.000 0.558 182 P HA 0.056 nan 4.420 nan 0.000 0.274 182 P C 0.980 178.147 177.300 -0.222 0.000 1.352 182 P CA -0.010 62.795 63.100 -0.491 0.000 0.947 182 P CB 0.423 31.499 31.700 -1.040 0.000 1.437 183 S N -0.427 115.197 115.700 -0.126 0.000 2.423 183 S HA -0.258 4.213 4.470 0.002 0.000 0.238 183 S C 1.588 176.156 174.600 -0.053 0.000 1.028 183 S CA 1.291 59.450 58.200 -0.068 0.000 1.000 183 S CB -0.688 62.490 63.200 -0.037 0.000 0.797 183 S HN 0.255 nan 8.310 nan 0.000 0.487 184 Q N -0.149 119.620 119.800 -0.052 0.000 2.496 184 Q HA 0.245 4.586 4.340 0.002 0.000 0.299 184 Q C 1.058 177.064 176.000 0.010 0.000 1.044 184 Q CA -0.084 55.706 55.803 -0.022 0.000 0.700 184 Q CB -0.074 28.640 28.738 -0.040 0.000 3.313 184 Q HN 0.227 nan 8.270 nan 0.000 0.449 185 E N -0.032 120.208 120.200 0.067 0.000 4.001 185 E HA -0.366 3.986 4.350 0.002 0.000 0.234 185 E C 1.653 178.359 176.600 0.177 0.000 1.285 185 E CA 2.211 58.726 56.400 0.193 0.000 2.099 185 E CB -1.606 28.171 29.700 0.129 0.000 1.843 185 E HN 0.384 nan 8.360 nan 0.000 0.275 186 L N 1.673 122.922 121.223 0.042 0.000 2.089 186 L HA -0.245 4.096 4.340 0.002 0.000 0.213 186 L C 2.640 179.468 176.870 -0.070 0.000 1.079 186 L CA 2.163 56.972 54.840 -0.052 0.000 0.758 186 L CB -0.528 41.462 42.059 -0.115 0.000 0.891 186 L HN 0.326 nan 8.230 nan 0.000 0.433 187 E N -0.665 119.533 120.200 -0.004 0.000 2.047 187 E HA -0.217 4.134 4.350 0.002 0.000 0.191 187 E C 2.005 178.647 176.600 0.070 0.000 0.987 187 E CA 1.131 57.536 56.400 0.009 0.000 0.799 187 E CB -0.211 29.509 29.700 0.034 0.000 0.752 187 E HN 0.321 nan 8.360 nan 0.000 0.449 188 F N 2.122 122.048 119.950 -0.039 0.000 2.026 188 F HA -0.231 4.298 4.527 0.002 0.000 0.296 188 F C 2.082 177.875 175.800 -0.011 0.000 1.133 188 F CA 1.490 59.473 58.000 -0.028 0.000 1.188 188 F CB -0.521 38.461 39.000 -0.029 0.000 0.968 188 F HN -0.103 nan 8.300 nan 0.000 0.476 189 I N 0.502 121.035 120.570 -0.061 0.000 2.236 189 I HA -0.384 3.787 4.170 0.002 0.000 0.249 189 I C 2.612 178.585 176.117 -0.240 0.000 1.102 189 I CA 1.398 62.588 61.300 -0.184 0.000 1.365 189 I CB -1.204 36.776 38.000 -0.032 0.000 1.051 189 I HN 0.298 nan 8.210 nan 0.000 0.420 190 A N 0.480 123.192 122.820 -0.180 0.000 1.930 190 A HA -0.267 4.054 4.320 0.002 0.000 0.217 190 A C 2.008 179.557 177.584 -0.058 0.000 1.175 190 A CA 2.114 54.091 52.037 -0.100 0.000 0.627 190 A CB -0.589 18.347 19.000 -0.106 0.000 0.815 190 A HN 0.481 nan 8.150 nan 0.000 0.443 191 D N -0.137 120.209 120.400 -0.091 0.000 2.117 191 D HA -0.137 4.504 4.640 0.002 0.000 0.198 191 D C 1.727 177.951 176.300 -0.127 0.000 0.982 191 D CA 1.183 55.139 54.000 -0.073 0.000 0.828 191 D CB -0.126 40.655 40.800 -0.031 0.000 0.967 191 D HN 0.276 nan 8.370 nan 0.000 0.464 192 I N 0.578 120.998 120.570 -0.250 0.000 2.179 192 I HA -0.194 3.977 4.170 0.002 0.000 0.242 192 I C 2.298 178.335 176.117 -0.133 0.000 1.088 192 I CA 0.861 62.037 61.300 -0.208 0.000 1.357 192 I CB -0.997 36.867 38.000 -0.227 0.000 1.051 192 I HN 0.208 nan 8.210 nan 0.000 0.409 193 L N 0.742 121.853 121.223 -0.187 0.000 2.633 193 L HA -0.127 4.215 4.340 0.002 0.000 0.235 193 L C 1.961 178.794 176.870 -0.062 0.000 1.163 193 L CA 0.492 55.221 54.840 -0.186 0.000 0.859 193 L CB -0.647 41.205 42.059 -0.345 0.000 0.973 193 L HN 0.369 nan 8.230 nan 0.000 0.451 194 N N -0.024 118.653 118.700 -0.039 0.000 2.412 194 N HA -0.071 4.670 4.740 0.002 0.000 0.184 194 N C 1.437 176.948 175.510 0.001 0.000 1.101 194 N CA 0.512 53.562 53.050 0.001 0.000 0.881 194 N CB 0.452 38.947 38.487 0.013 0.000 0.969 194 N HN 0.523 nan 8.380 nan 0.000 0.459 195 Q N -0.931 118.863 119.800 -0.011 0.000 2.394 195 Q HA 0.089 4.430 4.340 0.002 0.000 0.218 195 Q C -0.596 175.413 176.000 0.014 0.000 0.907 195 Q CA 0.377 56.181 55.803 0.002 0.000 0.919 195 Q CB 0.894 29.630 28.738 -0.003 0.000 1.051 195 Q HN 0.092 nan 8.270 nan 0.000 0.538 196 D N -0.738 119.668 120.400 0.009 0.000 2.470 196 D HA 0.293 4.934 4.640 0.002 0.000 0.233 196 D C -0.664 175.651 176.300 0.024 0.000 1.372 196 D CA -0.267 53.750 54.000 0.029 0.000 0.994 196 D CB 1.323 42.146 40.800 0.038 0.000 1.377 196 D HN 0.049 nan 8.370 nan 0.000 0.586 197 A N 3.782 126.644 122.820 0.071 0.000 2.238 197 A HA 0.079 4.400 4.320 0.002 0.000 0.208 197 A C 1.009 178.789 177.584 0.326 0.000 1.177 197 A CA 0.417 52.536 52.037 0.136 0.000 0.804 197 A CB 0.022 19.118 19.000 0.160 0.000 0.823 197 A HN 0.426 nan 8.150 nan 0.000 0.482 198 K N 0.651 121.197 120.400 0.244 0.000 2.896 198 K HA 0.121 4.442 4.320 0.002 0.000 0.210 198 K C -0.298 176.452 176.600 0.250 0.000 1.116 198 K CA -0.357 56.126 56.287 0.326 0.000 1.050 198 K CB 0.230 32.849 32.500 0.199 0.000 0.812 198 K HN 0.217 nan 8.250 nan 0.000 0.462 199 N N 1.404 120.186 118.700 0.136 0.000 2.415 199 N HA -0.028 4.713 4.740 0.002 0.000 0.250 199 N C 0.550 176.072 175.510 0.020 0.000 1.127 199 N CA 0.210 53.279 53.050 0.033 0.000 0.945 199 N CB 0.330 38.782 38.487 -0.059 0.000 1.196 199 N HN 0.201 nan 8.380 nan 0.000 0.499 200 Y N 4.347 124.569 120.300 -0.130 0.000 2.040 200 Y HA -0.320 4.231 4.550 0.002 0.000 0.275 200 Y C 2.123 177.822 175.900 -0.334 0.000 1.171 200 Y CA 2.017 59.991 58.100 -0.210 0.000 1.123 200 Y CB -0.157 38.065 38.460 -0.397 0.000 0.963 200 Y HN 0.680 nan 8.280 nan 0.000 0.493 201 H N -0.986 117.972 119.070 -0.187 0.000 2.352 201 H HA -0.171 4.386 4.556 0.002 0.000 0.299 201 H C 2.323 177.042 175.328 -1.015 0.000 1.097 201 H CA 1.316 56.985 56.048 -0.632 0.000 1.311 201 H CB -1.072 28.085 29.762 -1.009 0.000 1.377 201 H HN 0.482 nan 8.280 nan 0.000 0.504 202 A N 0.945 123.153 122.820 -1.019 0.000 1.851 202 A HA -0.203 4.118 4.320 0.002 0.000 0.216 202 A C 2.478 179.792 177.584 -0.450 0.000 1.195 202 A CA 1.656 53.142 52.037 -0.918 0.000 0.622 202 A CB -1.400 17.235 19.000 -0.607 0.000 0.831 202 A HN 0.498 nan 8.150 nan 0.000 0.444 203 W N -0.390 120.741 121.300 -0.282 0.000 2.318 203 W HA -0.239 4.423 4.660 0.002 0.000 0.313 203 W C 2.744 179.103 176.519 -0.267 0.000 1.221 203 W CA 1.566 58.772 57.345 -0.233 0.000 1.266 203 W CB -0.242 29.053 29.460 -0.275 0.000 1.150 203 W HN 0.521 nan 8.180 nan 0.000 0.496 204 Q N -0.501 119.230 119.800 -0.115 0.000 2.050 204 Q HA -0.305 4.036 4.340 0.002 0.000 0.202 204 Q C 2.356 178.361 176.000 0.008 0.000 0.980 204 Q CA 1.804 57.535 55.803 -0.120 0.000 0.840 204 Q CB -0.710 27.953 28.738 -0.126 0.000 0.898 204 Q HN 0.392 nan 8.270 nan 0.000 0.424 205 H N 0.117 119.135 119.070 -0.087 0.000 2.491 205 H HA -0.064 4.493 4.556 0.002 0.000 0.290 205 H C 1.953 177.395 175.328 0.189 0.000 1.050 205 H CA 1.292 57.382 56.048 0.071 0.000 1.309 205 H CB 0.204 30.014 29.762 0.081 0.000 1.392 205 H HN 0.199 nan 8.280 nan 0.000 0.554 206 R N 0.278 120.851 120.500 0.121 0.000 2.127 206 R HA -0.028 4.313 4.340 0.002 0.000 0.217 206 R C 2.202 178.541 176.300 0.065 0.000 1.074 206 R CA 0.668 56.828 56.100 0.100 0.000 0.991 206 R CB 0.231 30.590 30.300 0.099 0.000 0.895 206 R HN 0.442 nan 8.270 nan 0.000 0.450 207 Q N -0.904 118.901 119.800 0.009 0.000 2.172 207 Q HA -0.194 4.147 4.340 0.002 0.000 0.200 207 Q C 1.541 177.574 176.000 0.055 0.000 0.964 207 Q CA 1.339 57.067 55.803 -0.124 0.000 0.855 207 Q CB -0.152 28.188 28.738 -0.664 0.000 0.918 207 Q HN 0.396 nan 8.270 nan 0.000 0.444 208 W N 1.200 122.438 121.300 -0.103 0.000 2.353 208 W HA -0.220 4.441 4.660 0.002 0.000 0.319 208 W C 1.960 178.473 176.519 -0.010 0.000 1.207 208 W CA 1.441 58.756 57.345 -0.050 0.000 1.291 208 W CB -0.512 28.882 29.460 -0.109 0.000 1.159 208 W HN -0.194 nan 8.180 nan 0.000 0.478 209 V N 1.509 121.420 119.914 -0.005 0.000 2.453 209 V HA -0.345 3.776 4.120 0.002 0.000 0.252 209 V C 2.170 178.171 176.094 -0.156 0.000 1.068 209 V CA 2.098 64.282 62.300 -0.192 0.000 1.070 209 V CB -0.881 30.856 31.823 -0.143 0.000 0.664 209 V HN 0.278 nan 8.190 nan 0.000 0.461 210 I N -0.764 119.703 120.570 -0.173 0.000 2.193 210 I HA -0.233 3.939 4.170 0.002 0.000 0.240 210 I C 2.660 178.494 176.117 -0.473 0.000 1.084 210 I CA 1.416 62.492 61.300 -0.373 0.000 1.365 210 I CB -0.413 37.315 38.000 -0.453 0.000 1.064 210 I HN 0.327 nan 8.210 nan 0.000 0.410 211 Q N 0.588 120.242 119.800 -0.244 0.000 1.993 211 Q HA -0.210 4.131 4.340 0.002 0.000 0.202 211 Q C 2.213 178.182 176.000 -0.053 0.000 0.984 211 Q CA 1.358 57.166 55.803 0.008 0.000 0.837 211 Q CB -0.132 28.725 28.738 0.198 0.000 0.902 211 Q HN 0.367 nan 8.270 nan 0.000 0.423 212 E N 0.044 120.100 120.200 -0.240 0.000 2.130 212 E HA -0.158 4.193 4.350 0.002 0.000 0.196 212 E C 1.022 177.305 176.600 -0.529 0.000 0.998 212 E CA 1.150 57.274 56.400 -0.460 0.000 0.806 212 E CB 0.002 29.161 29.700 -0.900 0.000 0.738 212 E HN 0.330 nan 8.360 nan 0.000 0.459 213 F N 0.128 119.907 119.950 -0.286 0.000 2.791 213 F HA 0.292 4.820 4.527 0.002 0.000 0.308 213 F C 0.296 176.034 175.800 -0.103 0.000 1.138 213 F CA -0.612 57.281 58.000 -0.178 0.000 1.294 213 F CB 0.337 39.224 39.000 -0.189 0.000 0.975 213 F HN -0.286 nan 8.300 nan 0.000 0.512 214 R N 0.654 121.197 120.500 0.071 0.000 3.358 214 R HA -0.212 4.129 4.340 0.002 0.000 0.248 214 R C -0.020 176.359 176.300 0.131 0.000 0.981 214 R CA 0.355 56.583 56.100 0.213 0.000 0.662 214 R CB -2.635 27.800 30.300 0.225 0.000 1.037 214 R HN 0.458 nan 8.270 nan 0.000 0.460 215 L N -0.969 120.178 121.223 -0.126 0.000 2.968 215 L HA 0.096 4.437 4.340 0.002 0.000 0.235 215 L C 1.421 178.182 176.870 -0.181 0.000 1.323 215 L CA -0.398 54.379 54.840 -0.104 0.000 1.159 215 L CB -0.293 41.697 42.059 -0.115 0.000 1.523 215 L HN 0.162 nan 8.230 nan 0.000 0.468 216 W N 0.296 121.589 121.300 -0.013 0.000 2.233 216 W HA -0.169 4.493 4.660 0.002 0.000 0.321 216 W C 1.753 178.262 176.519 -0.017 0.000 1.187 216 W CA 1.199 58.524 57.345 -0.033 0.000 1.172 216 W CB -0.705 28.705 29.460 -0.083 0.000 1.186 216 W HN 0.285 nan 8.180 nan 0.000 0.456 217 D N -0.923 119.623 120.400 0.242 0.000 4.067 217 D HA -0.345 4.296 4.640 0.002 0.000 0.423 217 D C 0.799 177.156 176.300 0.096 0.000 0.502 217 D CA 2.424 56.498 54.000 0.123 0.000 1.150 217 D CB -1.431 39.418 40.800 0.082 0.000 0.411 217 D HN 0.187 nan 8.370 nan 0.000 0.255 218 N N 1.017 119.760 118.700 0.072 0.000 2.362 218 N HA 0.011 4.752 4.740 0.002 0.000 0.211 218 N C 0.959 176.531 175.510 0.102 0.000 1.170 218 N CA 0.239 53.332 53.050 0.072 0.000 0.828 218 N CB 0.774 39.291 38.487 0.050 0.000 1.034 218 N HN 0.283 nan 8.380 nan 0.000 0.475 219 E N 1.016 121.285 120.200 0.116 0.000 2.060 219 E HA 0.015 4.366 4.350 0.002 0.000 0.189 219 E C 1.630 178.339 176.600 0.181 0.000 0.974 219 E CA 0.246 56.745 56.400 0.165 0.000 0.808 219 E CB -0.186 29.599 29.700 0.141 0.000 0.768 219 E HN 0.134 nan 8.360 nan 0.000 0.453 220 L N 1.228 122.523 121.223 0.119 0.000 2.265 220 L HA -0.122 4.220 4.340 0.002 0.000 0.215 220 L C 2.164 179.060 176.870 0.044 0.000 1.117 220 L CA 1.828 56.700 54.840 0.054 0.000 0.782 220 L CB -0.598 41.466 42.059 0.008 0.000 0.914 220 L HN 0.265 nan 8.230 nan 0.000 0.441 221 Q N -1.972 117.880 119.800 0.086 0.000 2.083 221 Q HA -0.267 4.074 4.340 0.002 0.000 0.198 221 Q C 2.224 178.301 176.000 0.129 0.000 0.969 221 Q CA 1.742 57.598 55.803 0.087 0.000 0.838 221 Q CB -0.396 28.396 28.738 0.091 0.000 0.900 221 Q HN 0.609 nan 8.270 nan 0.000 0.436 222 Y N 0.494 120.816 120.300 0.037 0.000 2.200 222 Y HA -0.195 4.356 4.550 0.002 0.000 0.290 222 Y C 1.958 177.888 175.900 0.050 0.000 1.137 222 Y CA 1.318 59.451 58.100 0.055 0.000 1.163 222 Y CB -0.467 38.043 38.460 0.084 0.000 0.988 222 Y HN -0.040 nan 8.280 nan 0.000 0.518 223 V N 0.977 120.918 119.914 0.045 0.000 2.220 223 V HA -0.407 3.714 4.120 0.002 0.000 0.250 223 V C 2.226 178.204 176.094 -0.193 0.000 1.056 223 V CA 2.439 64.669 62.300 -0.117 0.000 1.016 223 V CB -0.778 30.980 31.823 -0.108 0.000 0.639 223 V HN 0.434 nan 8.190 nan 0.000 0.446 224 D N -0.991 119.334 120.400 -0.125 0.000 2.190 224 D HA -0.250 4.391 4.640 0.002 0.000 0.200 224 D C 2.140 178.400 176.300 -0.067 0.000 0.992 224 D CA 1.789 55.741 54.000 -0.079 0.000 0.854 224 D CB -0.066 40.730 40.800 -0.006 0.000 0.936 224 D HN 0.619 nan 8.370 nan 0.000 0.462 225 Q N 0.403 120.153 119.800 -0.084 0.000 1.967 225 Q HA -0.132 4.209 4.340 0.002 0.000 0.202 225 Q C 2.611 178.538 176.000 -0.122 0.000 0.985 225 Q CA 0.937 56.691 55.803 -0.082 0.000 0.839 225 Q CB -0.118 28.575 28.738 -0.074 0.000 0.906 225 Q HN 0.255 nan 8.270 nan 0.000 0.423 226 L N 0.588 121.673 121.223 -0.230 0.000 2.079 226 L HA -0.233 4.109 4.340 0.002 0.000 0.210 226 L C 2.467 179.272 176.870 -0.108 0.000 1.081 226 L CA 0.862 55.590 54.840 -0.185 0.000 0.752 226 L CB -0.446 41.461 42.059 -0.252 0.000 0.896 226 L HN 0.361 nan 8.230 nan 0.000 0.433 227 L N -0.436 120.700 121.223 -0.145 0.000 2.265 227 L HA -0.215 4.126 4.340 0.002 0.000 0.215 227 L C 2.538 179.397 176.870 -0.019 0.000 1.117 227 L CA 1.217 55.988 54.840 -0.115 0.000 0.782 227 L CB -0.339 41.585 42.059 -0.225 0.000 0.914 227 L HN 0.283 nan 8.230 nan 0.000 0.441 228 K N -0.083 120.302 120.400 -0.025 0.000 2.044 228 K HA -0.108 4.213 4.320 0.002 0.000 0.204 228 K C 1.871 178.475 176.600 0.007 0.000 1.049 228 K CA 0.902 57.186 56.287 -0.005 0.000 0.945 228 K CB -0.060 32.434 32.500 -0.010 0.000 0.724 228 K HN 0.251 nan 8.250 nan 0.000 0.440 229 E N 0.538 120.736 120.200 -0.003 0.000 2.273 229 E HA -0.171 4.180 4.350 0.002 0.000 0.198 229 E C -0.063 176.553 176.600 0.028 0.000 1.002 229 E CA 0.838 57.243 56.400 0.009 0.000 0.828 229 E CB 0.093 29.791 29.700 -0.002 0.000 0.747 229 E HN 0.172 nan 8.360 nan 0.000 0.491 230 D N -0.962 119.462 120.400 0.040 0.000 2.229 230 D HA -0.059 4.582 4.640 0.002 0.000 0.209 230 D C 0.010 176.375 176.300 0.108 0.000 1.295 230 D CA -0.105 53.936 54.000 0.068 0.000 0.913 230 D CB 0.581 41.422 40.800 0.069 0.000 1.581 230 D HN -0.090 nan 8.370 nan 0.000 0.502 231 V N 4.776 124.772 119.914 0.136 0.000 2.913 231 V HA -0.052 4.069 4.120 0.002 0.000 0.260 231 V C 1.880 178.182 176.094 0.347 0.000 1.098 231 V CA 1.542 63.996 62.300 0.256 0.000 1.121 231 V CB -0.287 31.676 31.823 0.233 0.000 0.714 231 V HN 0.418 nan 8.190 nan 0.000 0.487 232 R N 0.528 121.142 120.500 0.190 0.000 2.313 232 R HA 0.068 4.409 4.340 0.002 0.000 0.199 232 R C 0.968 177.354 176.300 0.143 0.000 0.958 232 R CA 0.030 56.205 56.100 0.125 0.000 1.047 232 R CB -0.337 30.007 30.300 0.075 0.000 0.955 232 R HN 0.406 nan 8.270 nan 0.000 0.481 233 N N 2.060 120.878 118.700 0.196 0.000 2.410 233 N HA -0.092 4.649 4.740 0.002 0.000 0.281 233 N C 0.365 176.010 175.510 0.225 0.000 1.241 233 N CA 0.245 53.395 53.050 0.168 0.000 0.998 233 N CB 0.273 38.840 38.487 0.132 0.000 1.376 233 N HN 0.085 nan 8.380 nan 0.000 0.490 234 N N 1.612 120.395 118.700 0.138 0.000 2.430 234 N HA -0.090 4.651 4.740 0.002 0.000 0.186 234 N C 0.944 176.486 175.510 0.054 0.000 1.032 234 N CA 1.119 54.233 53.050 0.106 0.000 0.893 234 N CB 0.270 38.764 38.487 0.012 0.000 0.957 234 N HN 0.319 nan 8.380 nan 0.000 0.442 235 S N -1.278 114.402 115.700 -0.033 0.000 2.414 235 S HA 0.014 4.485 4.470 0.002 0.000 0.227 235 S C 1.822 176.109 174.600 -0.521 0.000 1.022 235 S CA 0.482 58.506 58.200 -0.293 0.000 0.958 235 S CB 0.037 63.059 63.200 -0.296 0.000 0.797 235 S HN 0.171 nan 8.310 nan 0.000 0.493 236 V N -0.112 119.614 119.914 -0.313 0.000 2.871 236 V HA -0.045 4.076 4.120 0.002 0.000 0.256 236 V C 1.480 177.353 176.094 -0.368 0.000 1.082 236 V CA 0.983 63.046 62.300 -0.394 0.000 1.105 236 V CB -0.619 31.050 31.823 -0.258 0.000 0.713 236 V HN 0.600 nan 8.190 nan 0.000 0.473 237 W N 0.194 121.332 121.300 -0.271 0.000 2.678 237 W HA 0.014 4.675 4.660 0.002 0.000 0.256 237 W C 2.300 178.705 176.519 -0.191 0.000 1.280 237 W CA 1.042 58.194 57.345 -0.322 0.000 1.345 237 W CB -0.363 28.910 29.460 -0.311 0.000 1.118 237 W HN 0.326 nan 8.180 nan 0.000 0.629 238 N N 0.247 118.945 118.700 -0.004 0.000 2.245 238 N HA -0.190 4.551 4.740 0.002 0.000 0.185 238 N C 1.786 177.303 175.510 0.012 0.000 1.036 238 N CA 1.619 54.674 53.050 0.009 0.000 0.857 238 N CB -0.630 37.785 38.487 -0.119 0.000 1.015 238 N HN -0.065 nan 8.380 nan 0.000 0.436 239 Q N 1.118 120.783 119.800 -0.225 0.000 2.197 239 Q HA -0.214 4.128 4.340 0.002 0.000 0.211 239 Q C 2.095 178.156 176.000 0.102 0.000 0.993 239 Q CA 1.801 57.527 55.803 -0.128 0.000 0.883 239 Q CB -0.372 28.085 28.738 -0.468 0.000 0.916 239 Q HN 0.458 nan 8.270 nan 0.000 0.418 240 R N -1.179 119.313 120.500 -0.015 0.000 2.073 240 R HA -0.201 4.141 4.340 0.002 0.000 0.234 240 R C 2.296 178.733 176.300 0.229 0.000 1.134 240 R CA 1.644 57.750 56.100 0.009 0.000 0.952 240 R CB -0.611 29.540 30.300 -0.249 0.000 0.850 240 R HN 0.528 nan 8.270 nan 0.000 0.433 241 H N -0.316 118.931 119.070 0.295 0.000 2.521 241 H HA -0.135 4.422 4.556 0.002 0.000 0.286 241 H C 1.488 177.041 175.328 0.375 0.000 1.034 241 H CA 1.262 57.581 56.048 0.453 0.000 1.278 241 H CB -0.033 29.986 29.762 0.429 0.000 1.386 241 H HN 0.291 nan 8.280 nan 0.000 0.567 242 F N 0.804 120.933 119.950 0.298 0.000 2.187 242 F HA -0.090 4.438 4.527 0.002 0.000 0.295 242 F C 2.118 178.109 175.800 0.317 0.000 1.091 242 F CA 1.013 59.179 58.000 0.277 0.000 1.308 242 F CB -0.605 38.513 39.000 0.196 0.000 1.030 242 F HN -0.034 nan 8.300 nan 0.000 0.487 243 V N 0.778 120.766 119.914 0.123 0.000 2.548 243 V HA -0.236 3.885 4.120 0.002 0.000 0.249 243 V C 2.408 178.442 176.094 -0.101 0.000 1.055 243 V CA 1.788 64.147 62.300 0.097 0.000 1.065 243 V CB -0.547 31.374 31.823 0.163 0.000 0.681 243 V HN 0.337 nan 8.190 nan 0.000 0.462 244 I N 1.173 121.651 120.570 -0.154 0.000 2.206 244 I HA -0.141 4.030 4.170 0.002 0.000 0.239 244 I C 2.630 178.430 176.117 -0.528 0.000 1.078 244 I CA 1.579 62.643 61.300 -0.394 0.000 1.367 244 I CB -0.588 37.089 38.000 -0.539 0.000 1.078 244 I HN 0.429 nan 8.210 nan 0.000 0.413 245 S N 0.742 116.181 115.700 -0.435 0.000 2.493 245 S HA -0.122 4.350 4.470 0.002 0.000 0.243 245 S C 1.244 175.683 174.600 -0.268 0.000 0.991 245 S CA 1.400 59.425 58.200 -0.291 0.000 0.957 245 S CB -0.609 62.522 63.200 -0.114 0.000 0.756 245 S HN 0.451 nan 8.310 nan 0.000 0.521 246 N N 0.461 118.921 118.700 -0.401 0.000 2.250 246 N HA 0.122 4.864 4.740 0.002 0.000 0.190 246 N C 1.512 176.534 175.510 -0.813 0.000 1.116 246 N CA 0.902 53.602 53.050 -0.584 0.000 0.881 246 N CB 0.522 38.528 38.487 -0.802 0.000 1.006 246 N HN 0.700 nan 8.380 nan 0.000 0.491 247 T N -4.176 109.967 114.554 -0.686 0.000 3.038 247 T HA 0.060 4.412 4.350 0.002 0.000 0.244 247 T C 1.499 175.967 174.700 -0.386 0.000 1.016 247 T CA 1.099 62.844 62.100 -0.591 0.000 1.098 247 T CB -0.128 68.472 68.868 -0.448 0.000 0.954 247 T HN 0.141 nan 8.240 nan 0.000 0.469 248 T N -2.081 112.256 114.554 -0.361 0.000 3.186 248 T HA 0.537 4.888 4.350 0.002 0.000 0.292 248 T C 1.164 175.690 174.700 -0.290 0.000 0.915 248 T CA 0.457 62.386 62.100 -0.285 0.000 0.902 248 T CB -0.060 68.657 68.868 -0.252 0.000 1.192 248 T HN 1.106 nan 8.240 nan 0.000 0.563 249 G N 1.254 109.843 108.800 -0.352 0.000 2.907 249 G HA2 -0.230 3.731 3.960 0.002 0.000 0.242 249 G HA3 -0.230 3.731 3.960 0.002 0.000 0.242 249 G C -0.184 174.486 174.900 -0.383 0.000 1.448 249 G CA 0.266 45.198 45.100 -0.279 0.000 0.911 249 G HN 0.411 nan 8.290 nan 0.000 0.553 250 Y N -0.409 119.832 120.300 -0.098 0.000 2.500 250 Y HA 0.365 4.916 4.550 0.002 0.000 0.246 250 Y C 2.703 178.586 175.900 -0.029 0.000 1.146 250 Y CA 0.847 58.904 58.100 -0.071 0.000 1.230 250 Y CB 0.695 39.107 38.460 -0.080 0.000 1.214 250 Y HN 0.547 nan 8.280 nan 0.000 0.526 251 S N 0.029 115.782 115.700 0.089 0.000 2.399 251 S HA -0.168 4.303 4.470 0.002 0.000 0.231 251 S C 0.834 175.462 174.600 0.047 0.000 1.022 251 S CA 0.750 58.991 58.200 0.068 0.000 0.983 251 S CB -0.478 62.742 63.200 0.035 0.000 0.803 251 S HN 0.453 nan 8.310 nan 0.000 0.480 252 D N 1.234 121.640 120.400 0.010 0.000 2.426 252 D HA -0.042 4.599 4.640 0.002 0.000 0.261 252 D C 1.153 177.468 176.300 0.025 0.000 1.245 252 D CA 0.002 54.000 54.000 -0.004 0.000 0.917 252 D CB 0.426 41.198 40.800 -0.047 0.000 1.123 252 D HN 0.080 nan 8.370 nan 0.000 0.508 253 R N 3.465 123.984 120.500 0.031 0.000 2.139 253 R HA -0.174 4.167 4.340 0.002 0.000 0.243 253 R C 1.734 178.061 176.300 0.045 0.000 1.145 253 R CA 1.428 57.557 56.100 0.049 0.000 0.976 253 R CB -0.788 29.534 30.300 0.036 0.000 0.866 253 R HN 0.619 nan 8.270 nan 0.000 0.449 254 A N 0.001 122.834 122.820 0.022 0.000 1.872 254 A HA -0.063 4.258 4.320 0.002 0.000 0.214 254 A C 2.449 180.044 177.584 0.020 0.000 1.187 254 A CA 1.281 53.328 52.037 0.018 0.000 0.614 254 A CB -0.416 18.584 19.000 0.002 0.000 0.826 254 A HN 0.093 nan 8.150 nan 0.000 0.442 255 V N 0.133 120.047 119.914 -0.001 0.000 2.270 255 V HA -0.235 3.886 4.120 0.002 0.000 0.245 255 V C 2.490 178.615 176.094 0.051 0.000 1.043 255 V CA 1.826 64.115 62.300 -0.017 0.000 1.014 255 V CB -0.915 30.844 31.823 -0.105 0.000 0.645 255 V HN 0.627 nan 8.190 nan 0.000 0.447 256 L N 0.033 121.314 121.223 0.096 0.000 2.127 256 L HA -0.242 4.100 4.340 0.002 0.000 0.211 256 L C 2.557 179.494 176.870 0.112 0.000 1.089 256 L CA 2.143 57.082 54.840 0.164 0.000 0.757 256 L CB -0.198 41.956 42.059 0.159 0.000 0.899 256 L HN 0.518 nan 8.230 nan 0.000 0.434 257 E N -0.110 120.145 120.200 0.091 0.000 2.072 257 E HA -0.276 4.075 4.350 0.002 0.000 0.190 257 E C 2.339 178.988 176.600 0.081 0.000 0.982 257 E CA 0.688 57.137 56.400 0.081 0.000 0.803 257 E CB -0.086 29.654 29.700 0.068 0.000 0.755 257 E HN 0.420 nan 8.360 nan 0.000 0.453 258 R N 0.450 120.995 120.500 0.075 0.000 2.083 258 R HA -0.170 4.172 4.340 0.002 0.000 0.237 258 R C 2.022 178.397 176.300 0.125 0.000 1.137 258 R CA 1.729 57.878 56.100 0.083 0.000 0.951 258 R CB -0.056 30.275 30.300 0.051 0.000 0.851 258 R HN 0.147 nan 8.270 nan 0.000 0.434 259 E N 0.191 120.469 120.200 0.131 0.000 2.077 259 E HA -0.132 4.219 4.350 0.002 0.000 0.193 259 E C 2.119 178.852 176.600 0.221 0.000 0.989 259 E CA 1.248 57.761 56.400 0.188 0.000 0.800 259 E CB -0.258 29.598 29.700 0.260 0.000 0.746 259 E HN 0.231 nan 8.360 nan 0.000 0.452 260 V N 1.315 121.311 119.914 0.137 0.000 2.407 260 V HA -0.249 3.872 4.120 0.002 0.000 0.248 260 V C 2.505 178.661 176.094 0.103 0.000 1.055 260 V CA 1.758 64.114 62.300 0.093 0.000 1.049 260 V CB -0.471 31.367 31.823 0.025 0.000 0.662 260 V HN 0.176 nan 8.190 nan 0.000 0.455 261 Q N -0.588 119.281 119.800 0.115 0.000 2.046 261 Q HA -0.207 4.135 4.340 0.002 0.000 0.200 261 Q C 2.090 178.176 176.000 0.143 0.000 0.975 261 Q CA 1.949 57.808 55.803 0.093 0.000 0.836 261 Q CB -0.568 28.218 28.738 0.081 0.000 0.896 261 Q HN 0.700 nan 8.270 nan 0.000 0.428 262 Y N 0.422 120.759 120.300 0.061 0.000 2.097 262 Y HA -0.216 4.335 4.550 0.002 0.000 0.282 262 Y C 2.117 178.088 175.900 0.118 0.000 1.152 262 Y CA 2.287 60.431 58.100 0.073 0.000 1.136 262 Y CB -0.719 37.786 38.460 0.074 0.000 0.975 262 Y HN 0.137 nan 8.280 nan 0.000 0.498 263 T N 1.238 116.115 114.554 0.538 0.000 2.803 263 T HA -0.188 4.163 4.350 0.002 0.000 0.269 263 T C 2.057 176.819 174.700 0.103 0.000 1.052 263 T CA 1.743 64.113 62.100 0.449 0.000 1.136 263 T CB -0.446 68.677 68.868 0.426 0.000 0.864 263 T HN 0.313 nan 8.240 nan 0.000 0.467 264 L N 0.461 121.704 121.223 0.034 0.000 2.095 264 L HA 0.030 4.372 4.340 0.002 0.000 0.204 264 L C 2.602 179.416 176.870 -0.093 0.000 1.080 264 L CA 0.877 55.657 54.840 -0.100 0.000 0.759 264 L CB -0.253 41.754 42.059 -0.087 0.000 0.914 264 L HN 0.077 nan 8.230 nan 0.000 0.439 265 E N -0.551 119.622 120.200 -0.044 0.000 2.478 265 E HA -0.148 4.203 4.350 0.002 0.000 0.198 265 E C 1.808 178.366 176.600 -0.070 0.000 1.046 265 E CA 0.767 57.129 56.400 -0.063 0.000 0.870 265 E CB 0.077 29.735 29.700 -0.071 0.000 0.818 265 E HN 0.329 nan 8.360 nan 0.000 0.527 266 M N -0.327 119.244 119.600 -0.049 0.000 2.466 266 M HA 0.144 4.625 4.480 0.002 0.000 0.265 266 M C 1.856 178.140 176.300 -0.026 0.000 1.122 266 M CA 0.516 55.812 55.300 -0.007 0.000 1.157 266 M CB 0.146 32.853 32.600 0.178 0.000 1.352 266 M HN -0.012 nan 8.290 nan 0.000 0.464 267 I N -0.244 120.246 120.570 -0.133 0.000 2.113 267 I HA -0.351 3.821 4.170 0.002 0.000 0.238 267 I C 1.877 178.011 176.117 0.030 0.000 1.070 267 I CA 1.343 62.508 61.300 -0.224 0.000 1.332 267 I CB -0.473 37.176 38.000 -0.584 0.000 1.044 267 I HN 0.217 nan 8.210 nan 0.000 0.402 268 K N 0.650 121.072 120.400 0.036 0.000 2.173 268 K HA -0.197 4.124 4.320 0.002 0.000 0.207 268 K C 2.010 178.756 176.600 0.244 0.000 1.046 268 K CA 1.292 57.706 56.287 0.210 0.000 0.929 268 K CB -0.222 32.287 32.500 0.015 0.000 0.720 268 K HN 0.346 nan 8.250 nan 0.000 0.453 269 L N 0.114 121.406 121.223 0.115 0.000 2.044 269 L HA -0.065 4.277 4.340 0.002 0.000 0.205 269 L C 0.679 177.610 176.870 0.102 0.000 1.075 269 L CA 0.702 55.595 54.840 0.088 0.000 0.747 269 L CB 0.266 42.349 42.059 0.039 0.000 0.903 269 L HN -0.085 nan 8.230 nan 0.000 0.435 270 V N -0.417 119.568 119.914 0.117 0.000 2.383 270 V HA 0.179 4.300 4.120 0.002 0.000 0.261 270 V C -1.818 174.407 176.094 0.218 0.000 0.987 270 V CA -0.751 61.635 62.300 0.144 0.000 0.853 270 V CB 0.919 32.808 31.823 0.110 0.000 1.095 270 V HN 0.008 nan 8.190 nan 0.000 0.461 271 P HA -0.153 nan 4.420 nan 0.000 0.217 271 P C 0.821 178.401 177.300 0.466 0.000 1.148 271 P CA 1.514 64.882 63.100 0.446 0.000 0.834 271 P CB 0.098 32.045 31.700 0.412 0.000 0.783 272 H N -3.138 116.109 119.070 0.295 0.000 2.517 272 H HA 0.171 4.729 4.556 0.002 0.000 0.282 272 H C 0.283 175.684 175.328 0.122 0.000 1.023 272 H CA -0.463 55.769 56.048 0.306 0.000 1.169 272 H CB -0.933 28.980 29.762 0.252 0.000 1.454 272 H HN 0.031 nan 8.280 nan 0.000 0.556 273 N N 1.177 119.974 118.700 0.163 0.000 2.411 273 N HA -0.051 4.690 4.740 0.002 0.000 0.259 273 N C 0.925 176.353 175.510 -0.137 0.000 1.103 273 N CA 0.102 53.157 53.050 0.007 0.000 0.954 273 N CB 0.770 39.268 38.487 0.018 0.000 1.085 273 N HN 0.310 nan 8.380 nan 0.000 0.485 274 E N 1.956 121.947 120.200 -0.347 0.000 2.481 274 E HA -0.032 4.319 4.350 0.002 0.000 0.195 274 E C 0.602 177.036 176.600 -0.275 0.000 1.047 274 E CA 0.232 56.328 56.400 -0.506 0.000 0.867 274 E CB 0.330 29.696 29.700 -0.556 0.000 0.858 274 E HN 0.660 nan 8.360 nan 0.000 0.513 275 S N 0.521 116.012 115.700 -0.350 0.000 2.329 275 S HA -0.094 4.377 4.470 0.002 0.000 0.215 275 S C 1.988 176.055 174.600 -0.887 0.000 1.031 275 S CA 0.940 58.776 58.200 -0.607 0.000 0.985 275 S CB -0.172 62.518 63.200 -0.850 0.000 0.917 275 S HN 0.437 nan 8.310 nan 0.000 0.441 276 A N -0.378 121.781 122.820 -1.103 0.000 2.272 276 A HA -0.096 4.226 4.320 0.002 0.000 0.213 276 A C 1.476 178.734 177.584 -0.543 0.000 1.183 276 A CA 0.959 52.351 52.037 -1.076 0.000 0.719 276 A CB -0.778 17.818 19.000 -0.674 0.000 0.771 276 A HN 0.704 nan 8.150 nan 0.000 0.484 277 W N -1.015 120.106 121.300 -0.297 0.000 2.728 277 W HA 0.118 4.779 4.660 0.002 0.000 0.270 277 W C 1.865 178.321 176.519 -0.106 0.000 1.150 277 W CA 0.479 57.767 57.345 -0.095 0.000 1.518 277 W CB -0.202 29.183 29.460 -0.124 0.000 1.069 277 W HN 0.275 nan 8.180 nan 0.000 0.590 278 N N -0.387 118.342 118.700 0.048 0.000 2.289 278 N HA -0.232 4.509 4.740 0.002 0.000 0.184 278 N C 1.263 176.781 175.510 0.013 0.000 1.016 278 N CA 1.393 54.428 53.050 -0.024 0.000 0.872 278 N CB -0.569 37.882 38.487 -0.062 0.000 0.973 278 N HN 0.128 nan 8.380 nan 0.000 0.433 279 Y N 0.634 120.866 120.300 -0.113 0.000 2.206 279 Y HA 0.055 4.606 4.550 0.002 0.000 0.292 279 Y C 1.889 177.793 175.900 0.007 0.000 1.123 279 Y CA 0.821 58.905 58.100 -0.027 0.000 1.142 279 Y CB -0.418 38.080 38.460 0.063 0.000 1.006 279 Y HN 0.023 nan 8.280 nan 0.000 0.518 280 L N 0.650 121.935 121.223 0.102 0.000 2.551 280 L HA -0.046 4.296 4.340 0.002 0.000 0.228 280 L C 1.967 178.955 176.870 0.198 0.000 1.153 280 L CA 1.530 56.424 54.840 0.091 0.000 0.851 280 L CB -0.482 41.661 42.059 0.139 0.000 0.959 280 L HN 0.136 nan 8.230 nan 0.000 0.451 281 K N -1.815 118.628 120.400 0.072 0.000 2.354 281 K HA 0.154 4.475 4.320 0.002 0.000 0.194 281 K C 1.648 178.171 176.600 -0.128 0.000 1.045 281 K CA 0.626 56.851 56.287 -0.103 0.000 1.026 281 K CB 0.238 32.417 32.500 -0.534 0.000 0.866 281 K HN 0.378 nan 8.250 nan 0.000 0.530 282 G N 0.951 109.661 108.800 -0.151 0.000 2.833 282 G HA2 0.019 3.980 3.960 0.002 0.000 0.210 282 G HA3 0.019 3.980 3.960 0.002 0.000 0.210 282 G C 1.287 176.044 174.900 -0.238 0.000 1.139 282 G CA -0.028 44.965 45.100 -0.178 0.000 0.771 282 G HN 0.335 nan 8.290 nan 0.000 0.535 283 I N -2.479 117.883 120.570 -0.347 0.000 3.427 283 I HA 0.354 4.525 4.170 0.002 0.000 0.288 283 I C 1.876 177.802 176.117 -0.317 0.000 1.249 283 I CA 0.353 61.381 61.300 -0.453 0.000 1.421 283 I CB 0.045 37.567 38.000 -0.797 0.000 1.086 283 I HN -0.023 nan 8.210 nan 0.000 0.448 284 L N 1.218 122.285 121.223 -0.261 0.000 2.357 284 L HA 0.055 4.396 4.340 0.002 0.000 0.211 284 L C 2.530 179.302 176.870 -0.164 0.000 1.075 284 L CA 0.485 55.142 54.840 -0.306 0.000 0.830 284 L CB -0.368 41.494 42.059 -0.328 0.000 0.996 284 L HN 0.343 nan 8.230 nan 0.000 0.467 285 Q N -0.315 119.432 119.800 -0.089 0.000 2.557 285 Q HA -0.131 4.210 4.340 0.002 0.000 0.217 285 Q C 0.752 176.746 176.000 -0.009 0.000 0.978 285 Q CA 0.634 56.422 55.803 -0.025 0.000 0.950 285 Q CB -0.126 28.592 28.738 -0.033 0.000 0.991 285 Q HN 0.448 nan 8.270 nan 0.000 0.533 286 D N 1.770 122.154 120.400 -0.027 0.000 2.092 286 D HA -0.082 4.559 4.640 0.002 0.000 0.203 286 D C 1.501 177.833 176.300 0.054 0.000 0.978 286 D CA 1.163 55.166 54.000 0.006 0.000 0.861 286 D CB 0.255 41.050 40.800 -0.008 0.000 1.005 286 D HN 0.246 nan 8.370 nan 0.000 0.450 287 R N -0.232 120.327 120.500 0.098 0.000 2.235 287 R HA 0.254 4.595 4.340 0.002 0.000 0.213 287 R C 0.665 177.060 176.300 0.158 0.000 1.059 287 R CA 0.493 56.679 56.100 0.143 0.000 0.997 287 R CB 0.115 30.546 30.300 0.217 0.000 0.884 287 R HN 0.241 nan 8.270 nan 0.000 0.462 288 G N -0.517 108.383 108.800 0.166 0.000 2.944 288 G HA2 -0.090 3.871 3.960 0.002 0.000 0.471 288 G HA3 -0.090 3.871 3.960 0.002 0.000 0.471 288 G C -0.249 174.784 174.900 0.220 0.000 1.388 288 G CA -0.805 44.391 45.100 0.160 0.000 1.087 288 G HN 0.077 nan 8.290 nan 0.000 0.596 289 L N 2.272 123.583 121.223 0.148 0.000 2.191 289 L HA 0.069 4.411 4.340 0.002 0.000 0.212 289 L C 2.735 179.730 176.870 0.210 0.000 1.103 289 L CA 2.951 57.883 54.840 0.153 0.000 0.769 289 L CB -0.221 41.927 42.059 0.148 0.000 0.908 289 L HN 0.777 nan 8.230 nan 0.000 0.438 290 S N -0.860 114.946 115.700 0.177 0.000 2.402 290 S HA -0.132 4.339 4.470 0.002 0.000 0.229 290 S C 2.055 176.745 174.600 0.151 0.000 1.021 290 S CA 0.709 58.995 58.200 0.144 0.000 0.974 290 S CB -0.204 63.057 63.200 0.103 0.000 0.800 290 S HN 0.460 nan 8.310 nan 0.000 0.484 291 R N -0.442 120.175 120.500 0.193 0.000 2.357 291 R HA -0.016 4.325 4.340 0.002 0.000 0.202 291 R C -0.535 175.654 176.300 -0.184 0.000 1.047 291 R CA 0.605 56.719 56.100 0.024 0.000 1.034 291 R CB -0.079 30.195 30.300 -0.043 0.000 0.875 291 R HN 0.430 nan 8.270 nan 0.000 0.473 292 Y N 0.404 120.715 120.300 0.018 0.000 2.712 292 Y HA 0.223 4.774 4.550 0.002 0.000 0.328 292 Y C -1.473 174.427 175.900 -0.000 0.000 0.995 292 Y CA -3.260 54.845 58.100 0.008 0.000 1.283 292 Y CB 0.797 39.260 38.460 0.005 0.000 1.092 292 Y HN -0.074 nan 8.280 nan 0.000 0.519 293 P HA -0.222 nan 4.420 nan 0.000 0.205 293 P C 0.617 177.944 177.300 0.046 0.000 1.181 293 P CA 1.674 64.802 63.100 0.046 0.000 0.933 293 P CB 0.482 32.190 31.700 0.013 0.000 0.775 294 N N -0.339 118.383 118.700 0.036 0.000 2.387 294 N HA -0.192 4.550 4.740 0.002 0.000 0.197 294 N C 1.675 177.189 175.510 0.007 0.000 1.001 294 N CA 0.790 53.853 53.050 0.022 0.000 0.906 294 N CB -1.029 37.473 38.487 0.025 0.000 0.961 294 N HN 0.135 nan 8.380 nan 0.000 0.452 295 L N 0.159 121.392 121.223 0.017 0.000 1.993 295 L HA 0.031 4.372 4.340 0.002 0.000 0.206 295 L C 1.891 178.710 176.870 -0.084 0.000 1.074 295 L CA 1.168 55.979 54.840 -0.048 0.000 0.746 295 L CB -1.015 41.012 42.059 -0.053 0.000 0.896 295 L HN 0.186 nan 8.230 nan 0.000 0.435 296 L N 0.096 121.284 121.223 -0.057 0.000 2.369 296 L HA -0.256 4.085 4.340 0.002 0.000 0.220 296 L C 1.951 178.794 176.870 -0.044 0.000 1.119 296 L CA 1.753 56.552 54.840 -0.069 0.000 0.780 296 L CB -0.912 41.135 42.059 -0.019 0.000 0.906 296 L HN 0.456 nan 8.230 nan 0.000 0.442 297 N N -1.065 117.620 118.700 -0.027 0.000 2.322 297 N HA -0.075 4.666 4.740 0.002 0.000 0.186 297 N C 1.627 177.120 175.510 -0.027 0.000 1.037 297 N CA 1.206 54.248 53.050 -0.013 0.000 0.869 297 N CB -0.292 38.194 38.487 -0.002 0.000 1.036 297 N HN 0.494 nan 8.380 nan 0.000 0.439 298 Q N 1.123 120.899 119.800 -0.040 0.000 2.156 298 Q HA -0.139 4.203 4.340 0.002 0.000 0.211 298 Q C 2.198 178.163 176.000 -0.059 0.000 0.995 298 Q CA 1.225 56.997 55.803 -0.052 0.000 0.877 298 Q CB -0.378 28.320 28.738 -0.066 0.000 0.920 298 Q HN 0.365 nan 8.270 nan 0.000 0.416 299 L N 0.128 121.307 121.223 -0.074 0.000 2.131 299 L HA -0.178 4.163 4.340 0.002 0.000 0.210 299 L C 2.199 179.066 176.870 -0.006 0.000 1.092 299 L CA 0.754 55.566 54.840 -0.047 0.000 0.759 299 L CB -0.291 41.707 42.059 -0.103 0.000 0.903 299 L HN 0.242 nan 8.230 nan 0.000 0.435 300 L N -0.657 120.557 121.223 -0.015 0.000 2.552 300 L HA -0.134 4.207 4.340 0.002 0.000 0.227 300 L C 1.484 178.362 176.870 0.014 0.000 1.146 300 L CA 0.533 55.377 54.840 0.007 0.000 0.858 300 L CB -0.232 41.835 42.059 0.013 0.000 0.969 300 L HN 0.238 nan 8.230 nan 0.000 0.451 301 D N -0.457 119.944 120.400 0.001 0.000 2.202 301 D HA -0.052 4.590 4.640 0.002 0.000 0.214 301 D C 2.246 178.552 176.300 0.010 0.000 0.967 301 D CA 0.696 54.696 54.000 0.001 0.000 0.871 301 D CB 0.058 40.846 40.800 -0.020 0.000 1.020 301 D HN 0.089 nan 8.370 nan 0.000 0.474 302 L N 0.710 121.923 121.223 -0.017 0.000 2.187 302 L HA -0.225 4.117 4.340 0.002 0.000 0.213 302 L C 2.271 179.227 176.870 0.143 0.000 1.100 302 L CA 0.681 55.509 54.840 -0.021 0.000 0.765 302 L CB -0.368 41.645 42.059 -0.076 0.000 0.904 302 L HN 0.083 nan 8.230 nan 0.000 0.437 303 Q N 0.287 120.147 119.800 0.099 0.000 2.208 303 Q HA -0.248 4.093 4.340 0.002 0.000 0.219 303 Q C -0.773 175.290 176.000 0.104 0.000 1.027 303 Q CA 2.724 58.582 55.803 0.092 0.000 0.925 303 Q CB -1.088 27.682 28.738 0.053 0.000 1.006 303 Q HN 0.372 nan 8.270 nan 0.000 0.415 304 P HA -0.027 nan 4.420 nan 0.000 0.200 304 P C 0.832 178.201 177.300 0.116 0.000 1.186 304 P CA 1.754 64.911 63.100 0.095 0.000 0.896 304 P CB -0.362 31.386 31.700 0.081 0.000 0.729 305 S N -1.789 113.995 115.700 0.141 0.000 2.711 305 S HA -0.112 4.360 4.470 0.002 0.000 0.237 305 S C 0.314 174.831 174.600 -0.137 0.000 0.971 305 S CA 0.905 59.134 58.200 0.049 0.000 0.964 305 S CB -1.486 61.741 63.200 0.045 0.000 0.775 305 S HN 0.262 nan 8.310 nan 0.000 0.540 306 H N -0.679 118.460 119.070 0.114 0.000 3.394 306 H HA 0.425 4.982 4.556 0.002 0.000 0.256 306 H C 0.413 175.829 175.328 0.147 0.000 1.180 306 H CA -0.189 55.954 56.048 0.158 0.000 1.064 306 H CB 0.101 29.958 29.762 0.158 0.000 1.854 306 H HN 0.312 nan 8.280 nan 0.000 0.731 307 S N 1.465 117.272 115.700 0.178 0.000 2.587 307 S HA 0.447 4.919 4.470 0.002 0.000 0.260 307 S C 0.175 174.754 174.600 -0.035 0.000 1.353 307 S CA 0.618 58.864 58.200 0.076 0.000 0.995 307 S CB 0.247 63.477 63.200 0.051 0.000 0.912 307 S HN 0.614 nan 8.310 nan 0.000 0.568 308 S N 0.871 116.478 115.700 -0.155 0.000 2.785 308 S HA 0.200 4.671 4.470 0.002 0.000 0.286 308 S C -2.867 171.503 174.600 -0.383 0.000 0.918 308 S CA -0.790 57.202 58.200 -0.346 0.000 0.866 308 S CB 0.682 63.486 63.200 -0.661 0.000 1.087 308 S HN 0.500 nan 8.310 nan 0.000 0.472 309 P HA -0.067 nan 4.420 nan 0.000 0.234 309 P C 0.468 177.502 177.300 -0.443 0.000 1.162 309 P CA 0.959 63.828 63.100 -0.384 0.000 0.759 309 P CB -0.401 31.099 31.700 -0.333 0.000 0.813 310 Y N -0.888 119.124 120.300 -0.480 0.000 2.517 310 Y HA 0.106 4.657 4.550 0.002 0.000 0.281 310 Y C 2.476 177.695 175.900 -1.135 0.000 1.125 310 Y CA 0.222 57.813 58.100 -0.849 0.000 1.283 310 Y CB -0.724 36.912 38.460 -1.374 0.000 1.042 310 Y HN -0.067 nan 8.280 nan 0.000 0.547 311 L N -1.044 119.780 121.223 -0.665 0.000 2.262 311 L HA -0.019 4.322 4.340 0.002 0.000 0.197 311 L C 1.840 178.648 176.870 -0.104 0.000 1.073 311 L CA 0.608 55.242 54.840 -0.343 0.000 0.800 311 L CB -0.162 41.832 42.059 -0.110 0.000 0.987 311 L HN -0.036 nan 8.230 nan 0.000 0.470 312 I N 1.126 121.612 120.570 -0.140 0.000 2.335 312 I HA -0.234 3.937 4.170 0.002 0.000 0.251 312 I C 2.781 178.830 176.117 -0.115 0.000 1.129 312 I CA 1.501 62.728 61.300 -0.122 0.000 1.402 312 I CB -2.029 35.878 38.000 -0.155 0.000 1.069 312 I HN 0.351 nan 8.210 nan 0.000 0.424 313 A N 0.551 123.345 122.820 -0.044 0.000 1.872 313 A HA -0.181 4.140 4.320 0.002 0.000 0.214 313 A C 2.242 179.914 177.584 0.147 0.000 1.187 313 A CA 0.786 52.902 52.037 0.132 0.000 0.614 313 A CB -0.980 18.209 19.000 0.315 0.000 0.826 313 A HN 0.269 nan 8.150 nan 0.000 0.442 314 F N 0.871 120.814 119.950 -0.012 0.000 2.091 314 F HA -0.209 4.319 4.527 0.002 0.000 0.299 314 F C 2.052 177.817 175.800 -0.059 0.000 1.103 314 F CA 1.608 59.624 58.000 0.027 0.000 1.228 314 F CB -0.622 38.442 39.000 0.106 0.000 0.984 314 F HN 0.133 nan 8.300 nan 0.000 0.477 315 L N -1.126 120.166 121.223 0.115 0.000 2.079 315 L HA -0.251 4.090 4.340 0.002 0.000 0.210 315 L C 2.308 178.952 176.870 -0.378 0.000 1.081 315 L CA 0.994 55.690 54.840 -0.240 0.000 0.752 315 L CB -0.970 40.905 42.059 -0.306 0.000 0.896 315 L HN -0.032 nan 8.230 nan 0.000 0.433 316 V N -0.430 119.398 119.914 -0.142 0.000 2.343 316 V HA -0.286 3.835 4.120 0.002 0.000 0.247 316 V C 2.153 178.280 176.094 0.056 0.000 1.051 316 V CA 1.882 64.158 62.300 -0.040 0.000 1.036 316 V CB -0.582 31.162 31.823 -0.131 0.000 0.654 316 V HN 0.449 nan 8.190 nan 0.000 0.451 317 D N 0.149 120.614 120.400 0.107 0.000 2.123 317 D HA -0.155 4.486 4.640 0.002 0.000 0.196 317 D C 2.118 178.490 176.300 0.121 0.000 0.992 317 D CA 1.571 55.650 54.000 0.131 0.000 0.833 317 D CB -0.094 40.756 40.800 0.083 0.000 0.954 317 D HN 0.420 nan 8.370 nan 0.000 0.455 318 I N 0.380 121.004 120.570 0.091 0.000 2.142 318 I HA -0.302 3.869 4.170 0.002 0.000 0.240 318 I C 2.367 178.524 176.117 0.067 0.000 1.078 318 I CA 0.969 62.302 61.300 0.055 0.000 1.343 318 I CB -0.430 37.535 38.000 -0.059 0.000 1.046 318 I HN -0.034 nan 8.210 nan 0.000 0.405 319 Y N 1.089 121.427 120.300 0.063 0.000 2.151 319 Y HA -0.316 4.235 4.550 0.002 0.000 0.284 319 Y C 2.617 178.521 175.900 0.006 0.000 1.166 319 Y CA 1.599 59.708 58.100 0.016 0.000 1.163 319 Y CB -1.069 37.386 38.460 -0.009 0.000 0.974 319 Y HN 0.285 nan 8.280 nan 0.000 0.511 320 E N -0.149 120.172 120.200 0.203 0.000 2.058 320 E HA -0.261 4.090 4.350 0.002 0.000 0.194 320 E C 1.935 178.615 176.600 0.133 0.000 0.997 320 E CA 1.602 58.098 56.400 0.160 0.000 0.801 320 E CB -0.150 29.647 29.700 0.161 0.000 0.746 320 E HN 0.348 nan 8.360 nan 0.000 0.450 321 D N -0.308 120.165 120.400 0.123 0.000 2.123 321 D HA -0.123 4.518 4.640 0.002 0.000 0.200 321 D C 2.039 178.386 176.300 0.077 0.000 0.976 321 D CA 0.942 55.007 54.000 0.107 0.000 0.831 321 D CB -0.063 40.804 40.800 0.111 0.000 0.974 321 D HN 0.225 nan 8.370 nan 0.000 0.469 322 M N -0.268 119.378 119.600 0.077 0.000 2.073 322 M HA -0.195 4.286 4.480 0.002 0.000 0.258 322 M C 2.343 178.626 176.300 -0.028 0.000 1.070 322 M CA 1.307 56.636 55.300 0.048 0.000 1.103 322 M CB -0.274 32.379 32.600 0.088 0.000 1.321 322 M HN 0.074 nan 8.290 nan 0.000 0.405 323 L N -0.525 120.626 121.223 -0.120 0.000 2.079 323 L HA -0.221 4.120 4.340 0.002 0.000 0.210 323 L C 2.399 179.115 176.870 -0.256 0.000 1.081 323 L CA 0.965 55.573 54.840 -0.386 0.000 0.752 323 L CB -0.890 40.628 42.059 -0.901 0.000 0.896 323 L HN 0.292 nan 8.230 nan 0.000 0.433 324 E N 0.323 120.506 120.200 -0.028 0.000 2.268 324 E HA -0.126 4.225 4.350 0.002 0.000 0.195 324 E C 0.744 177.391 176.600 0.078 0.000 0.995 324 E CA 0.911 57.389 56.400 0.131 0.000 0.836 324 E CB -0.354 29.433 29.700 0.145 0.000 0.763 324 E HN 0.645 nan 8.360 nan 0.000 0.491 325 N N 1.717 120.440 118.700 0.039 0.000 2.453 325 N HA 0.009 4.750 4.740 0.002 0.000 0.270 325 N C -0.866 174.653 175.510 0.015 0.000 1.195 325 N CA -0.206 52.864 53.050 0.034 0.000 0.902 325 N CB 0.464 38.973 38.487 0.037 0.000 1.186 325 N HN -0.145 nan 8.380 nan 0.000 0.510 326 Q N 0.273 120.077 119.800 0.007 0.000 2.410 326 Q HA -0.207 4.134 4.340 0.002 0.000 0.369 326 Q C 0.473 176.464 176.000 -0.014 0.000 1.342 326 Q CA 0.555 56.354 55.803 -0.006 0.000 1.133 326 Q CB -2.200 26.546 28.738 0.013 0.000 1.288 326 Q HN 0.630 nan 8.270 nan 0.000 0.320 327 C N -1.519 117.763 119.300 -0.030 0.000 2.590 327 C HA 0.614 5.075 4.460 0.002 0.000 0.354 327 C C 0.756 175.729 174.990 -0.028 0.000 1.622 327 C CA -0.991 58.014 59.018 -0.022 0.000 2.050 327 C CB 0.852 28.583 27.740 -0.015 0.000 1.960 327 C HN 0.567 nan 8.230 nan 0.000 0.550 328 D N 0.469 120.855 120.400 -0.023 0.000 2.332 328 D HA 0.253 4.894 4.640 0.002 0.000 0.252 328 D C 0.049 176.327 176.300 -0.036 0.000 1.050 328 D CA -0.045 53.940 54.000 -0.025 0.000 0.970 328 D CB 0.539 41.329 40.800 -0.017 0.000 1.141 328 D HN 0.697 nan 8.370 nan 0.000 0.485 329 N N 0.613 119.290 118.700 -0.038 0.000 2.741 329 N HA -0.213 4.528 4.740 0.002 0.000 0.251 329 N C 1.141 176.610 175.510 -0.068 0.000 1.112 329 N CA 0.712 53.733 53.050 -0.050 0.000 0.750 329 N CB -0.594 37.862 38.487 -0.051 0.000 1.119 329 N HN 0.590 nan 8.380 nan 0.000 0.561 330 K N 1.147 121.510 120.400 -0.062 0.000 2.007 330 K HA -0.318 4.003 4.320 0.002 0.000 0.231 330 K C 1.304 177.851 176.600 -0.089 0.000 1.044 330 K CA 2.672 58.912 56.287 -0.077 0.000 0.996 330 K CB -0.088 32.380 32.500 -0.053 0.000 0.738 330 K HN 0.179 nan 8.250 nan 0.000 0.447 331 E N 0.654 120.815 120.200 -0.066 0.000 2.097 331 E HA -0.216 4.135 4.350 0.002 0.000 0.196 331 E C 1.669 178.213 176.600 -0.093 0.000 1.000 331 E CA 1.824 58.185 56.400 -0.065 0.000 0.804 331 E CB -0.467 29.205 29.700 -0.047 0.000 0.740 331 E HN 0.584 nan 8.360 nan 0.000 0.454 332 D N -0.092 120.250 120.400 -0.097 0.000 2.133 332 D HA -0.168 4.474 4.640 0.002 0.000 0.195 332 D C 1.595 177.778 176.300 -0.195 0.000 0.997 332 D CA 1.109 55.037 54.000 -0.120 0.000 0.840 332 D CB -0.005 40.737 40.800 -0.096 0.000 0.947 332 D HN 0.066 nan 8.370 nan 0.000 0.452 333 I N 0.326 120.762 120.570 -0.223 0.000 2.286 333 I HA -0.083 4.088 4.170 0.002 0.000 0.245 333 I C 2.228 178.127 176.117 -0.365 0.000 1.104 333 I CA 0.436 61.507 61.300 -0.382 0.000 1.397 333 I CB -1.308 36.525 38.000 -0.278 0.000 1.072 333 I HN 0.217 nan 8.210 nan 0.000 0.417 334 L N 1.529 122.627 121.223 -0.208 0.000 2.551 334 L HA -0.130 4.211 4.340 0.002 0.000 0.230 334 L C 1.698 178.487 176.870 -0.135 0.000 1.163 334 L CA 1.657 56.415 54.840 -0.136 0.000 0.826 334 L CB -0.802 41.214 42.059 -0.072 0.000 0.943 334 L HN 0.249 nan 8.230 nan 0.000 0.452 335 N N -0.848 117.746 118.700 -0.177 0.000 2.510 335 N HA -0.007 4.734 4.740 0.002 0.000 0.186 335 N C 1.462 176.857 175.510 -0.190 0.000 1.051 335 N CA 0.454 53.416 53.050 -0.146 0.000 0.877 335 N CB -0.024 38.393 38.487 -0.117 0.000 1.183 335 N HN 0.353 nan 8.380 nan 0.000 0.443 336 K N 1.178 121.384 120.400 -0.323 0.000 2.360 336 K HA 0.012 4.333 4.320 0.002 0.000 0.201 336 K C 1.719 178.170 176.600 -0.248 0.000 1.046 336 K CA 0.972 57.027 56.287 -0.387 0.000 0.940 336 K CB 0.117 32.132 32.500 -0.808 0.000 0.748 336 K HN 0.131 nan 8.250 nan 0.000 0.465 337 A N 0.997 123.681 122.820 -0.226 0.000 1.884 337 A HA 0.027 4.349 4.320 0.002 0.000 0.212 337 A C 1.958 179.506 177.584 -0.061 0.000 1.265 337 A CA 0.361 52.408 52.037 0.018 0.000 0.626 337 A CB -0.462 18.563 19.000 0.042 0.000 0.943 337 A HN 0.107 nan 8.150 nan 0.000 0.466 338 L N 0.038 121.213 121.223 -0.081 0.000 2.261 338 L HA -0.193 4.148 4.340 0.002 0.000 0.216 338 L C 2.515 179.326 176.870 -0.098 0.000 1.114 338 L CA 1.637 56.426 54.840 -0.085 0.000 0.777 338 L CB -0.401 41.617 42.059 -0.067 0.000 0.910 338 L HN 0.636 nan 8.230 nan 0.000 0.440 339 E N 0.819 120.962 120.200 -0.095 0.000 2.046 339 E HA -0.177 4.174 4.350 0.002 0.000 0.190 339 E C 2.315 178.848 176.600 -0.113 0.000 0.982 339 E CA 0.859 57.206 56.400 -0.088 0.000 0.800 339 E CB 0.037 29.693 29.700 -0.074 0.000 0.756 339 E HN 0.497 nan 8.360 nan 0.000 0.449 340 L N 0.451 121.602 121.223 -0.120 0.000 2.217 340 L HA -0.140 4.201 4.340 0.002 0.000 0.211 340 L C 2.623 179.269 176.870 -0.374 0.000 1.107 340 L CA 0.357 55.083 54.840 -0.191 0.000 0.783 340 L CB -0.243 41.737 42.059 -0.131 0.000 0.919 340 L HN 0.371 nan 8.230 nan 0.000 0.442 341 C N -0.261 118.826 119.300 -0.356 0.000 2.435 341 C HA -0.091 4.370 4.460 0.002 0.000 0.279 341 C C 2.687 177.473 174.990 -0.340 0.000 1.321 341 C CA 0.434 59.167 59.018 -0.474 0.000 1.752 341 C CB -0.529 27.063 27.740 -0.247 0.000 1.959 341 C HN 0.490 nan 8.230 nan 0.000 0.500 342 E N 0.751 120.827 120.200 -0.207 0.000 2.086 342 E HA 0.036 4.387 4.350 0.002 0.000 0.190 342 E C 2.047 178.573 176.600 -0.125 0.000 0.975 342 E CA 0.766 57.090 56.400 -0.127 0.000 0.813 342 E CB -0.390 29.260 29.700 -0.083 0.000 0.768 342 E HN 0.621 nan 8.360 nan 0.000 0.457 343 I N 1.054 121.537 120.570 -0.145 0.000 2.315 343 I HA -0.289 3.882 4.170 0.002 0.000 0.251 343 I C 2.267 178.308 176.117 -0.126 0.000 1.125 343 I CA 0.958 62.188 61.300 -0.117 0.000 1.392 343 I CB -0.243 37.687 38.000 -0.118 0.000 1.065 343 I HN 0.058 nan 8.210 nan 0.000 0.424 344 L N 0.193 121.285 121.223 -0.218 0.000 2.062 344 L HA -0.030 4.311 4.340 0.002 0.000 0.202 344 L C 2.875 179.755 176.870 0.016 0.000 1.079 344 L CA 1.111 55.836 54.840 -0.193 0.000 0.755 344 L CB -0.797 40.859 42.059 -0.671 0.000 0.913 344 L HN 0.129 nan 8.230 nan 0.000 0.445 345 A N 0.169 122.996 122.820 0.011 0.000 1.978 345 A HA -0.207 4.114 4.320 0.002 0.000 0.220 345 A C 2.157 179.789 177.584 0.080 0.000 1.170 345 A CA 1.786 53.920 52.037 0.161 0.000 0.636 345 A CB -0.324 18.759 19.000 0.139 0.000 0.810 345 A HN 0.388 nan 8.150 nan 0.000 0.448 346 K N -2.118 118.294 120.400 0.019 0.000 2.353 346 K HA 0.117 4.439 4.320 0.002 0.000 0.195 346 K C 1.333 177.935 176.600 0.005 0.000 1.031 346 K CA 0.643 56.937 56.287 0.011 0.000 1.079 346 K CB 0.519 33.015 32.500 -0.006 0.000 0.857 346 K HN 0.496 nan 8.250 nan 0.000 0.535 347 E N 0.093 120.292 120.200 -0.002 0.000 3.151 347 E HA 0.041 4.392 4.350 0.002 0.000 0.246 347 E C 0.928 177.523 176.600 -0.008 0.000 1.150 347 E CA 0.316 56.712 56.400 -0.007 0.000 1.806 347 E CB 0.531 30.219 29.700 -0.019 0.000 2.295 347 E HN -0.153 nan 8.360 nan 0.000 1.000 348 K N 0.999 121.385 120.400 -0.024 0.000 2.418 348 K HA 0.055 4.376 4.320 0.002 0.000 0.195 348 K C -0.166 176.424 176.600 -0.016 0.000 1.035 348 K CA 0.786 57.053 56.287 -0.035 0.000 1.003 348 K CB 0.241 32.699 32.500 -0.071 0.000 0.793 348 K HN 0.051 nan 8.250 nan 0.000 0.494 349 D N -0.497 119.931 120.400 0.047 0.000 3.118 349 D HA 0.087 4.729 4.640 0.002 0.000 0.259 349 D C 0.163 176.548 176.300 0.142 0.000 1.292 349 D CA 0.062 54.123 54.000 0.102 0.000 0.784 349 D CB 0.378 41.320 40.800 0.236 0.000 1.413 349 D HN -0.198 nan 8.370 nan 0.000 0.583 350 T N 0.332 114.933 114.554 0.078 0.000 2.821 350 T HA -0.109 4.243 4.350 0.002 0.000 0.267 350 T C 1.914 176.651 174.700 0.062 0.000 1.046 350 T CA 0.422 62.566 62.100 0.073 0.000 1.139 350 T CB -0.050 68.843 68.868 0.041 0.000 0.871 350 T HN 0.357 nan 8.240 nan 0.000 0.454 351 I N 1.182 121.775 120.570 0.039 0.000 2.399 351 I HA -0.120 4.051 4.170 0.002 0.000 0.254 351 I C 1.964 178.092 176.117 0.018 0.000 1.146 351 I CA 1.420 62.732 61.300 0.020 0.000 1.412 351 I CB -0.177 37.826 38.000 0.004 0.000 1.076 351 I HN -0.021 nan 8.210 nan 0.000 0.432 352 R N 0.009 120.529 120.500 0.033 0.000 2.426 352 R HA 0.051 4.393 4.340 0.002 0.000 0.263 352 R C 1.964 178.313 176.300 0.082 0.000 0.961 352 R CA 0.060 56.166 56.100 0.010 0.000 1.086 352 R CB 0.019 30.264 30.300 -0.093 0.000 1.186 352 R HN 0.467 nan 8.270 nan 0.000 0.537 353 K N -0.150 120.321 120.400 0.118 0.000 2.034 353 K HA -0.247 4.075 4.320 0.002 0.000 0.214 353 K C 1.452 178.134 176.600 0.136 0.000 1.051 353 K CA 1.742 58.118 56.287 0.149 0.000 0.931 353 K CB -0.173 32.387 32.500 0.100 0.000 0.715 353 K HN -0.067 nan 8.250 nan 0.000 0.446 354 E N 0.180 120.439 120.200 0.099 0.000 2.219 354 E HA -0.215 4.136 4.350 0.002 0.000 0.198 354 E C 1.721 178.410 176.600 0.149 0.000 0.998 354 E CA 1.160 57.619 56.400 0.098 0.000 0.818 354 E CB -0.266 29.470 29.700 0.060 0.000 0.741 354 E HN 0.594 nan 8.360 nan 0.000 0.477 355 Y N -1.527 118.773 120.300 -0.000 0.000 2.262 355 Y HA 0.010 4.561 4.550 0.002 0.000 0.295 355 Y C 1.512 177.482 175.900 0.118 0.000 1.121 355 Y CA 1.070 59.154 58.100 -0.028 0.000 1.144 355 Y CB -0.726 37.593 38.460 -0.234 0.000 1.043 355 Y HN 0.091 nan 8.280 nan 0.000 0.528 356 W N 0.843 122.007 121.300 -0.227 0.000 2.721 356 W HA -0.091 4.570 4.660 0.002 0.000 0.245 356 W C 1.807 178.227 176.519 -0.165 0.000 1.276 356 W CA -0.105 57.066 57.345 -0.290 0.000 1.342 356 W CB 0.296 29.671 29.460 -0.142 0.000 1.135 356 W HN -0.057 nan 8.180 nan 0.000 0.654 357 R N -1.353 119.247 120.500 0.167 0.000 2.146 357 R HA -0.058 4.283 4.340 0.002 0.000 0.206 357 R C 1.744 178.103 176.300 0.098 0.000 1.049 357 R CA 0.679 56.844 56.100 0.108 0.000 1.029 357 R CB -1.277 29.085 30.300 0.103 0.000 0.949 357 R HN 0.316 nan 8.270 nan 0.000 0.471 358 Y N 1.853 122.155 120.300 0.002 0.000 2.181 358 Y HA -0.161 4.390 4.550 0.002 0.000 0.288 358 Y C 2.028 177.923 175.900 -0.009 0.000 1.146 358 Y CA 1.200 59.304 58.100 0.007 0.000 1.164 358 Y CB -0.261 38.224 38.460 0.042 0.000 0.982 358 Y HN -0.176 nan 8.280 nan 0.000 0.515 359 I N 0.570 121.072 120.570 -0.113 0.000 2.099 359 I HA -0.288 3.883 4.170 0.002 0.000 0.239 359 I C 2.696 178.741 176.117 -0.120 0.000 1.066 359 I CA 1.785 63.003 61.300 -0.137 0.000 1.324 359 I CB -1.909 36.146 38.000 0.093 0.000 1.037 359 I HN 0.442 nan 8.210 nan 0.000 0.401 360 G N 0.816 109.587 108.800 -0.049 0.000 2.514 360 G HA2 -0.281 3.680 3.960 0.002 0.000 0.217 360 G HA3 -0.281 3.680 3.960 0.002 0.000 0.217 360 G C 1.854 176.706 174.900 -0.079 0.000 1.198 360 G CA 0.726 45.794 45.100 -0.054 0.000 0.780 360 G HN 0.338 nan 8.290 nan 0.000 0.565 361 R N 0.074 120.524 120.500 -0.083 0.000 2.091 361 R HA -0.057 4.284 4.340 0.002 0.000 0.238 361 R C 2.933 179.141 176.300 -0.153 0.000 1.136 361 R CA 1.344 57.391 56.100 -0.087 0.000 0.959 361 R CB -0.586 29.689 30.300 -0.043 0.000 0.856 361 R HN 0.419 nan 8.270 nan 0.000 0.437 362 S N 0.960 116.480 115.700 -0.300 0.000 2.370 362 S HA -0.104 4.367 4.470 0.002 0.000 0.226 362 S C 1.975 176.453 174.600 -0.203 0.000 1.033 362 S CA 1.052 59.040 58.200 -0.354 0.000 1.011 362 S CB -0.126 62.676 63.200 -0.664 0.000 0.852 362 S HN 0.217 nan 8.310 nan 0.000 0.457 363 L N 0.720 121.863 121.223 -0.134 0.000 2.017 363 L HA -0.159 4.182 4.340 0.002 0.000 0.208 363 L C 2.915 179.768 176.870 -0.028 0.000 1.073 363 L CA 1.683 56.505 54.840 -0.031 0.000 0.745 363 L CB -0.757 41.320 42.059 0.029 0.000 0.894 363 L HN 0.419 nan 8.230 nan 0.000 0.432 364 Q N -0.733 119.042 119.800 -0.041 0.000 2.020 364 Q HA -0.214 4.127 4.340 0.002 0.000 0.202 364 Q C 2.389 178.362 176.000 -0.044 0.000 0.982 364 Q CA 1.848 57.634 55.803 -0.028 0.000 0.838 364 Q CB -0.335 28.384 28.738 -0.033 0.000 0.899 364 Q HN 0.305 nan 8.270 nan 0.000 0.423 365 S N 0.592 116.250 115.700 -0.068 0.000 2.469 365 S HA -0.127 4.344 4.470 0.002 0.000 0.238 365 S C 1.443 175.985 174.600 -0.097 0.000 0.998 365 S CA 1.365 59.523 58.200 -0.069 0.000 0.957 365 S CB 0.021 63.180 63.200 -0.067 0.000 0.764 365 S HN 0.431 nan 8.310 nan 0.000 0.514 366 K N -1.211 119.096 120.400 -0.156 0.000 2.447 366 K HA 0.266 4.587 4.320 0.002 0.000 0.205 366 K C -0.031 176.322 176.600 -0.410 0.000 1.059 366 K CA -0.195 55.929 56.287 -0.272 0.000 1.065 366 K CB -0.020 32.267 32.500 -0.356 0.000 0.885 366 K HN 0.396 nan 8.250 nan 0.000 0.545 367 H N 0.713 119.768 119.070 -0.024 0.000 3.204 367 H HA 0.155 4.712 4.556 0.002 0.000 0.240 367 H C -1.441 173.872 175.328 -0.026 0.000 1.259 367 H CA -0.510 55.526 56.048 -0.021 0.000 0.991 367 H CB 1.235 30.985 29.762 -0.020 0.000 2.583 367 H HN 0.304 nan 8.280 nan 0.000 0.638 368 S N 0.201 115.938 115.700 0.062 0.000 2.428 368 S HA 0.630 5.102 4.470 0.002 0.000 0.269 368 S C -0.851 173.753 174.600 0.007 0.000 1.026 368 S CA -0.960 57.256 58.200 0.027 0.000 1.019 368 S CB 2.252 65.462 63.200 0.016 0.000 1.191 368 S HN 0.375 nan 8.310 nan 0.000 0.429 369 R N 0.000 120.503 120.500 0.006 0.000 2.786 369 R HA 0.000 4.341 4.340 0.002 0.000 0.208 369 R CA 0.000 56.099 56.100 -0.001 0.000 0.921 369 R CB 0.000 30.297 30.300 -0.004 0.000 0.687 369 R HN 0.000 nan 8.270 nan 0.000 0.535