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 1zsv_1_D DATA FIRST_RESID 2 DATA SEQUENCE SMTKTWTLKK HFVGYPTNSD FELKTSELPP LKNGEVLLEA LFLTVDPYMR DATA SEQUENCE VAAKRLKEGD TMMGQQVAKV VESKNVALPK GTIVLASPGW TTHSISDGKD DATA SEQUENCE LEKLLTEWPD TIPLSLALGT VGMPGLTAYF GLLEICGVKG GETVMVNAAA DATA SEQUENCE GAVGSVVGQI AKLKGCKVVG AVGSDEKVAY LQKLGFDVVF NYKTVESLEE DATA SEQUENCE TLKKASPDGY DCYFDNVGGE FSNTVIGQMK KFGRIAICGA ISTYNRTGPL DATA SEQUENCE PPGPPPEIVI YQELRMEAFV VYRWQGDARQ KALKDLLKWV LEGKIQYKEY DATA SEQUENCE IIEGFENMPA AFMGMLKGDN LGKTIVKA 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.519 174.600 -0.136 0.000 1.055 2 S CA 0.000 58.133 58.200 -0.111 0.000 1.107 2 S CB 0.000 63.155 63.200 -0.074 0.000 0.593 3 M N 2.392 121.867 119.600 -0.208 0.000 2.578 3 M HA 0.576 5.057 4.480 0.001 0.000 0.321 3 M C 0.118 176.247 176.300 -0.285 0.000 1.182 3 M CA -0.501 54.681 55.300 -0.198 0.000 0.965 3 M CB 1.652 34.154 32.600 -0.163 0.000 1.694 3 M HN 0.586 nan 8.290 nan 0.000 0.461 4 T N 1.550 116.009 114.554 -0.158 0.000 2.903 4 T HA 0.534 4.884 4.350 0.001 0.000 0.299 4 T C -1.165 173.489 174.700 -0.076 0.000 1.093 4 T CA -0.689 61.355 62.100 -0.093 0.000 1.002 4 T CB 1.821 70.683 68.868 -0.010 0.000 1.127 4 T HN 0.602 nan 8.240 nan 0.000 0.488 5 K N 2.283 122.623 120.400 -0.101 0.000 2.221 5 K HA 0.671 4.991 4.320 0.001 0.000 0.258 5 K C -1.020 175.589 176.600 0.014 0.000 0.944 5 K CA -0.752 55.489 56.287 -0.076 0.000 0.823 5 K CB 1.978 34.435 32.500 -0.071 0.000 1.113 5 K HN 0.569 nan 8.250 nan 0.000 0.431 6 T N 1.411 116.028 114.554 0.105 0.000 2.921 6 T HA 0.269 4.619 4.350 0.001 0.000 0.297 6 T C -1.190 173.599 174.700 0.148 0.000 1.013 6 T CA -0.723 61.519 62.100 0.237 0.000 0.990 6 T CB 0.653 69.606 68.868 0.141 0.000 1.023 6 T HN 0.419 nan 8.240 nan 0.000 0.447 7 W N 3.255 124.776 121.300 0.367 0.000 2.335 7 W HA 0.449 5.109 4.660 0.001 0.000 0.306 7 W C 0.971 177.553 176.519 0.105 0.000 1.216 7 W CA -0.546 56.934 57.345 0.224 0.000 1.237 7 W CB 0.929 30.567 29.460 0.297 0.000 1.243 7 W HN 0.690 nan 8.180 nan 0.000 0.493 8 T N 0.867 115.640 114.554 0.364 0.000 2.950 8 T HA 0.543 4.894 4.350 0.001 0.000 0.288 8 T C -0.994 173.764 174.700 0.097 0.000 1.035 8 T CA -1.083 61.103 62.100 0.142 0.000 1.028 8 T CB 1.584 70.494 68.868 0.069 0.000 1.109 8 T HN 0.230 nan 8.240 nan 0.000 0.514 9 L N 2.020 123.179 121.223 -0.107 0.000 2.312 9 L HA 0.416 4.757 4.340 0.001 0.000 0.287 9 L C 1.405 178.124 176.870 -0.250 0.000 1.091 9 L CA 0.036 54.703 54.840 -0.287 0.000 0.846 9 L CB 0.155 41.938 42.059 -0.460 0.000 1.219 9 L HN 0.838 nan 8.230 nan 0.000 0.439 10 K N 2.678 122.971 120.400 -0.178 0.000 2.062 10 K HA -0.006 4.314 4.320 0.001 0.000 0.205 10 K C 0.010 176.490 176.600 -0.199 0.000 1.051 10 K CA 1.008 57.222 56.287 -0.122 0.000 0.941 10 K CB 0.349 32.839 32.500 -0.017 0.000 0.719 10 K HN 0.491 nan 8.250 nan 0.000 0.440 11 K N -0.364 119.863 120.400 -0.290 0.000 2.523 11 K HA 0.232 4.553 4.320 0.001 0.000 0.257 11 K C -1.504 174.831 176.600 -0.442 0.000 0.932 11 K CA -0.641 55.477 56.287 -0.282 0.000 0.812 11 K CB 1.511 33.939 32.500 -0.121 0.000 1.326 11 K HN 0.023 nan 8.250 nan 0.000 0.433 12 H N 2.423 121.306 119.070 -0.312 0.000 2.928 12 H HA 0.048 4.605 4.556 0.001 0.000 0.338 12 H C -0.169 175.000 175.328 -0.265 0.000 1.047 12 H CA 0.557 56.362 56.048 -0.406 0.000 1.435 12 H CB 0.185 29.804 29.762 -0.238 0.000 1.428 12 H HN 0.291 nan 8.280 nan 0.000 0.590 13 F N 1.973 121.943 119.950 0.033 0.000 2.538 13 F HA 0.043 4.570 4.527 0.001 0.000 0.371 13 F C 0.666 176.479 175.800 0.021 0.000 1.087 13 F CA -0.286 57.716 58.000 0.003 0.000 1.250 13 F CB 0.039 39.047 39.000 0.014 0.000 1.110 13 F HN 0.095 nan 8.300 nan 0.000 0.570 14 V N 3.802 123.842 119.914 0.209 0.000 2.357 14 V HA 0.633 4.753 4.120 0.001 0.000 0.284 14 V C 0.749 176.906 176.094 0.106 0.000 1.018 14 V CA -0.207 62.165 62.300 0.121 0.000 0.841 14 V CB 0.460 32.335 31.823 0.086 0.000 0.991 14 V HN 1.146 nan 8.190 nan 0.000 0.437 15 G N 5.012 113.847 108.800 0.058 0.000 2.629 15 G HA2 -0.319 3.642 3.960 0.001 0.000 0.313 15 G HA3 -0.319 3.642 3.960 0.001 0.000 0.313 15 G C -0.105 174.744 174.900 -0.085 0.000 1.217 15 G CA 0.560 45.650 45.100 -0.017 0.000 0.994 15 G HN 0.632 nan 8.290 nan 0.000 0.549 16 Y N 2.979 123.281 120.300 0.004 0.000 2.397 16 Y HA 0.429 4.979 4.550 0.001 0.000 0.335 16 Y C -1.230 174.620 175.900 -0.083 0.000 1.213 16 Y CA -0.751 57.306 58.100 -0.073 0.000 1.391 16 Y CB 0.144 38.552 38.460 -0.087 0.000 1.293 16 Y HN 0.307 nan 8.280 nan 0.000 0.557 17 P HA 0.028 nan 4.420 nan 0.000 0.270 17 P C -0.320 177.041 177.300 0.102 0.000 1.227 17 P CA -0.010 63.011 63.100 -0.131 0.000 0.788 17 P CB 0.660 32.105 31.700 -0.425 0.000 0.926 18 T N -0.469 114.197 114.554 0.186 0.000 2.865 18 T HA 0.268 4.619 4.350 0.001 0.000 0.294 18 T C 1.097 175.981 174.700 0.306 0.000 1.119 18 T CA -0.608 61.605 62.100 0.189 0.000 1.007 18 T CB 0.493 69.438 68.868 0.129 0.000 1.225 18 T HN 0.182 nan 8.240 nan 0.000 0.515 19 N N 0.783 119.631 118.700 0.246 0.000 2.205 19 N HA -0.123 4.618 4.740 0.001 0.000 0.186 19 N C 1.859 177.585 175.510 0.361 0.000 1.015 19 N CA 1.665 54.893 53.050 0.296 0.000 0.862 19 N CB -0.129 38.449 38.487 0.152 0.000 0.986 19 N HN 0.608 nan 8.380 nan 0.000 0.429 20 S N -0.337 115.505 115.700 0.237 0.000 2.555 20 S HA -0.017 4.453 4.470 0.001 0.000 0.230 20 S C 0.848 175.533 174.600 0.142 0.000 0.978 20 S CA 0.617 58.926 58.200 0.181 0.000 0.934 20 S CB 0.007 63.279 63.200 0.119 0.000 0.766 20 S HN 0.138 nan 8.310 nan 0.000 0.533 21 D N 0.485 120.954 120.400 0.115 0.000 2.349 21 D HA 0.261 4.902 4.640 0.001 0.000 0.224 21 D C -0.350 175.769 176.300 -0.302 0.000 1.029 21 D CA 0.375 54.311 54.000 -0.107 0.000 0.879 21 D CB -0.007 40.748 40.800 -0.076 0.000 0.906 21 D HN 0.422 nan 8.370 nan 0.000 0.528 22 F N 0.092 120.150 119.950 0.180 0.000 2.598 22 F HA 0.444 4.972 4.527 0.001 0.000 0.327 22 F C 0.248 176.241 175.800 0.323 0.000 1.057 22 F CA -1.087 57.048 58.000 0.225 0.000 0.957 22 F CB 2.056 41.150 39.000 0.156 0.000 1.278 22 F HN -0.402 nan 8.300 nan 0.000 0.484 23 E N 1.541 122.128 120.200 0.645 0.000 2.343 23 E HA 0.401 4.752 4.350 0.001 0.000 0.286 23 E C -2.232 174.494 176.600 0.210 0.000 0.915 23 E CA -0.817 55.816 56.400 0.387 0.000 0.784 23 E CB 2.054 31.864 29.700 0.184 0.000 1.251 23 E HN 0.556 nan 8.360 nan 0.000 0.407 24 L N 4.096 125.225 121.223 -0.156 0.000 2.292 24 L HA 0.504 4.845 4.340 0.001 0.000 0.284 24 L C -1.123 175.615 176.870 -0.220 0.000 1.065 24 L CA 0.099 54.601 54.840 -0.564 0.000 0.806 24 L CB 0.715 42.191 42.059 -0.971 0.000 1.175 24 L HN 0.460 nan 8.230 nan 0.000 0.431 25 K N 3.385 123.692 120.400 -0.155 0.000 2.371 25 K HA 0.587 4.907 4.320 0.001 0.000 0.251 25 K C -0.911 175.651 176.600 -0.064 0.000 0.934 25 K CA -0.764 55.479 56.287 -0.073 0.000 0.798 25 K CB 1.957 34.440 32.500 -0.028 0.000 1.204 25 K HN 0.555 nan 8.250 nan 0.000 0.427 26 T N 0.474 114.996 114.554 -0.054 0.000 2.867 26 T HA 0.390 4.741 4.350 0.001 0.000 0.282 26 T C -0.531 174.145 174.700 -0.041 0.000 1.000 26 T CA -0.654 61.416 62.100 -0.051 0.000 1.042 26 T CB 1.391 70.228 68.868 -0.051 0.000 0.973 26 T HN 0.460 nan 8.240 nan 0.000 0.465 27 S N 0.871 116.544 115.700 -0.045 0.000 2.592 27 S HA 0.562 5.033 4.470 0.001 0.000 0.275 27 S C -0.669 173.903 174.600 -0.047 0.000 1.169 27 S CA -0.584 57.594 58.200 -0.036 0.000 0.958 27 S CB 0.852 64.039 63.200 -0.022 0.000 1.095 27 S HN 0.934 nan 8.310 nan 0.000 0.471 28 E N 3.595 123.769 120.200 -0.043 0.000 2.313 28 E HA 0.635 4.986 4.350 0.001 0.000 0.276 28 E C -0.570 176.006 176.600 -0.041 0.000 1.031 28 E CA -0.315 56.055 56.400 -0.050 0.000 0.857 28 E CB 0.587 30.262 29.700 -0.043 0.000 1.040 28 E HN 0.693 nan 8.360 nan 0.000 0.408 29 L N 3.217 124.411 121.223 -0.048 0.000 2.343 29 L HA 0.527 4.867 4.340 0.001 0.000 0.275 29 L C -1.718 175.135 176.870 -0.028 0.000 1.056 29 L CA -1.826 52.995 54.840 -0.032 0.000 0.804 29 L CB 1.822 43.864 42.059 -0.028 0.000 1.203 29 L HN 0.589 nan 8.230 nan 0.000 0.440 30 P HA 0.296 nan 4.420 nan 0.000 0.275 30 P C -2.670 174.620 177.300 -0.017 0.000 1.266 30 P CA -1.287 61.803 63.100 -0.017 0.000 0.793 30 P CB -0.482 31.210 31.700 -0.012 0.000 1.074 31 P HA 0.230 nan 4.420 nan 0.000 0.274 31 P C -0.399 176.895 177.300 -0.010 0.000 1.231 31 P CA -0.207 62.885 63.100 -0.014 0.000 0.790 31 P CB 0.289 31.980 31.700 -0.013 0.000 0.951 32 L N 1.782 123.000 121.223 -0.008 0.000 2.410 32 L HA 0.169 4.509 4.340 0.001 0.000 0.273 32 L C 1.032 177.898 176.870 -0.006 0.000 1.144 32 L CA -0.150 54.687 54.840 -0.006 0.000 0.863 32 L CB -0.176 41.880 42.059 -0.005 0.000 1.140 32 L HN 0.315 nan 8.230 nan 0.000 0.463 33 K N 2.209 122.606 120.400 -0.005 0.000 2.149 33 K HA 0.109 4.430 4.320 0.001 0.000 0.245 33 K C 0.270 176.868 176.600 -0.004 0.000 1.024 33 K CA -0.606 55.678 56.287 -0.005 0.000 0.899 33 K CB 0.359 32.856 32.500 -0.005 0.000 1.038 33 K HN 0.501 nan 8.250 nan 0.000 0.496 34 N N 0.399 119.096 118.700 -0.004 0.000 2.458 34 N HA -0.044 4.697 4.740 0.001 0.000 0.258 34 N C 0.698 176.206 175.510 -0.003 0.000 1.219 34 N CA 1.356 54.404 53.050 -0.004 0.000 0.902 34 N CB 0.778 39.262 38.487 -0.004 0.000 1.076 34 N HN 0.814 nan 8.380 nan 0.000 0.455 35 G N 1.999 110.797 108.800 -0.003 0.000 2.195 35 G HA2 -0.240 3.721 3.960 0.001 0.000 0.246 35 G HA3 -0.240 3.721 3.960 0.001 0.000 0.246 35 G C 0.003 174.901 174.900 -0.003 0.000 0.984 35 G CA -0.009 45.089 45.100 -0.003 0.000 0.633 35 G HN 0.629 nan 8.290 nan 0.000 0.525 36 E N -0.149 120.049 120.200 -0.003 0.000 2.283 36 E HA 0.586 4.936 4.350 0.001 0.000 0.267 36 E C 0.368 176.967 176.600 -0.002 0.000 1.045 36 E CA -0.162 56.237 56.400 -0.002 0.000 0.884 36 E CB 2.252 31.951 29.700 -0.002 0.000 1.106 36 E HN 0.811 nan 8.360 nan 0.000 0.408 37 V N -0.109 119.804 119.914 -0.001 0.000 2.914 37 V HA 0.560 4.681 4.120 0.001 0.000 0.314 37 V C -1.075 175.021 176.094 0.002 0.000 1.084 37 V CA -1.191 61.108 62.300 -0.001 0.000 0.963 37 V CB 1.610 33.431 31.823 -0.004 0.000 1.025 37 V HN 0.470 nan 8.190 nan 0.000 0.432 38 L N 4.011 125.238 121.223 0.005 0.000 2.272 38 L HA 0.623 4.963 4.340 0.001 0.000 0.289 38 L C -0.631 176.245 176.870 0.011 0.000 1.032 38 L CA -0.165 54.686 54.840 0.017 0.000 0.810 38 L CB 0.739 42.814 42.059 0.026 0.000 1.205 38 L HN 0.728 nan 8.230 nan 0.000 0.422 39 L N 4.871 126.095 121.223 0.002 0.000 2.282 39 L HA 0.501 4.842 4.340 0.001 0.000 0.288 39 L C 0.076 176.886 176.870 -0.099 0.000 1.033 39 L CA -0.389 54.429 54.840 -0.036 0.000 0.807 39 L CB 1.397 43.435 42.059 -0.034 0.000 1.209 39 L HN 0.620 nan 8.230 nan 0.000 0.423 40 E N 2.747 122.849 120.200 -0.163 0.000 2.109 40 E HA 0.451 4.802 4.350 0.001 0.000 0.278 40 E C -0.582 175.841 176.600 -0.295 0.000 0.954 40 E CA -0.779 55.398 56.400 -0.372 0.000 0.779 40 E CB 1.665 31.200 29.700 -0.276 0.000 1.093 40 E HN 0.703 nan 8.360 nan 0.000 0.401 41 A N 5.352 127.969 122.820 -0.339 0.000 2.524 41 A HA 0.106 4.426 4.320 0.001 0.000 0.250 41 A C 0.786 178.221 177.584 -0.248 0.000 1.078 41 A CA 0.073 51.979 52.037 -0.218 0.000 0.761 41 A CB 0.189 19.090 19.000 -0.165 0.000 1.012 41 A HN 0.858 nan 8.150 nan 0.000 0.500 42 L N 1.378 122.453 121.223 -0.246 0.000 2.200 42 L HA 0.261 4.601 4.340 0.001 0.000 0.200 42 L C -0.362 176.082 176.870 -0.711 0.000 1.072 42 L CA 0.702 55.252 54.840 -0.483 0.000 0.787 42 L CB -0.094 41.705 42.059 -0.434 0.000 0.957 42 L HN 0.656 nan 8.230 nan 0.000 0.459 43 F N 0.061 119.999 119.950 -0.019 0.000 2.561 43 F HA 0.549 5.077 4.527 0.001 0.000 0.313 43 F C -0.772 175.029 175.800 0.001 0.000 1.126 43 F CA -0.749 57.249 58.000 -0.004 0.000 0.918 43 F CB 1.621 40.622 39.000 0.000 0.000 1.199 43 F HN -0.295 nan 8.300 nan 0.000 0.444 44 L N 1.775 123.100 121.223 0.170 0.000 2.346 44 L HA 0.724 5.065 4.340 0.001 0.000 0.274 44 L C 0.170 177.056 176.870 0.027 0.000 1.007 44 L CA -0.468 54.417 54.840 0.075 0.000 0.818 44 L CB 2.042 44.114 42.059 0.023 0.000 1.284 44 L HN 0.600 nan 8.230 nan 0.000 0.424 45 T N 1.619 116.182 114.554 0.015 0.000 2.929 45 T HA 0.783 5.133 4.350 0.001 0.000 0.284 45 T C -0.879 173.775 174.700 -0.076 0.000 1.014 45 T CA -0.510 61.598 62.100 0.014 0.000 1.051 45 T CB 1.182 70.109 68.868 0.099 0.000 1.028 45 T HN 0.513 nan 8.240 nan 0.000 0.485 46 V N 1.367 121.259 119.914 -0.038 0.000 2.735 46 V HA 0.810 4.930 4.120 0.001 0.000 0.310 46 V C -1.110 175.063 176.094 0.131 0.000 1.061 46 V CA -0.819 61.487 62.300 0.010 0.000 0.913 46 V CB 2.114 33.949 31.823 0.019 0.000 1.005 46 V HN 0.879 nan 8.190 nan 0.000 0.428 47 D N 3.490 123.981 120.400 0.151 0.000 2.753 47 D HA 0.388 5.029 4.640 0.001 0.000 0.224 47 D C -2.400 173.987 176.300 0.144 0.000 1.213 47 D CA -1.085 53.004 54.000 0.150 0.000 0.833 47 D CB 3.048 43.969 40.800 0.203 0.000 1.607 47 D HN 0.232 nan 8.370 nan 0.000 0.463 48 P HA -0.206 nan 4.420 nan 0.000 0.217 48 P C 1.447 178.912 177.300 0.275 0.000 1.151 48 P CA 1.434 64.707 63.100 0.288 0.000 0.849 48 P CB -0.125 31.768 31.700 0.321 0.000 0.787 49 Y N -1.789 118.660 120.300 0.247 0.000 2.421 49 Y HA -0.036 4.515 4.550 0.001 0.000 0.292 49 Y C 1.920 177.880 175.900 0.099 0.000 1.136 49 Y CA 0.729 58.886 58.100 0.096 0.000 1.255 49 Y CB -1.689 36.840 38.460 0.115 0.000 0.991 49 Y HN -0.123 nan 8.280 nan 0.000 0.552 50 M N 0.168 119.445 119.600 -0.537 0.000 2.358 50 M HA -0.137 4.343 4.480 0.001 0.000 0.264 50 M C 2.176 178.583 176.300 0.179 0.000 1.064 50 M CA 1.706 56.870 55.300 -0.226 0.000 1.093 50 M CB -0.269 32.148 32.600 -0.305 0.000 1.401 50 M HN 0.204 nan 8.290 nan 0.000 0.440 51 R N 0.634 121.318 120.500 0.307 0.000 2.092 51 R HA -0.057 4.283 4.340 0.001 0.000 0.231 51 R C 1.695 178.076 176.300 0.136 0.000 1.119 51 R CA 1.508 57.802 56.100 0.323 0.000 0.970 51 R CB -0.773 29.646 30.300 0.198 0.000 0.864 51 R HN 0.220 nan 8.270 nan 0.000 0.440 52 V N 0.340 120.193 119.914 -0.102 0.000 2.302 52 V HA -0.020 4.100 4.120 0.001 0.000 0.243 52 V C 2.255 178.339 176.094 -0.016 0.000 1.036 52 V CA 1.655 63.847 62.300 -0.180 0.000 1.020 52 V CB -0.763 30.794 31.823 -0.442 0.000 0.657 52 V HN 0.484 nan 8.190 nan 0.000 0.453 53 A N 0.068 122.925 122.820 0.063 0.000 2.024 53 A HA -0.123 4.198 4.320 0.001 0.000 0.220 53 A C 2.301 179.920 177.584 0.058 0.000 1.164 53 A CA 1.999 54.098 52.037 0.103 0.000 0.643 53 A CB -0.618 18.524 19.000 0.236 0.000 0.806 53 A HN 0.580 nan 8.150 nan 0.000 0.451 54 A N -0.523 122.338 122.820 0.068 0.000 2.066 54 A HA -0.041 4.279 4.320 0.001 0.000 0.218 54 A C 1.971 179.566 177.584 0.017 0.000 1.157 54 A CA 1.519 53.563 52.037 0.012 0.000 0.670 54 A CB -0.333 18.708 19.000 0.069 0.000 0.804 54 A HN 0.517 nan 8.150 nan 0.000 0.453 55 K N -0.296 120.126 120.400 0.037 0.000 2.211 55 K HA -0.113 4.208 4.320 0.001 0.000 0.204 55 K C 1.809 178.394 176.600 -0.024 0.000 1.047 55 K CA 1.357 57.634 56.287 -0.018 0.000 0.935 55 K CB -0.111 32.363 32.500 -0.043 0.000 0.728 55 K HN 0.425 nan 8.250 nan 0.000 0.452 56 R N 0.138 120.642 120.500 0.006 0.000 2.310 56 R HA 0.144 4.484 4.340 0.001 0.000 0.202 56 R C 0.102 176.414 176.300 0.020 0.000 0.933 56 R CA -0.032 56.068 56.100 0.001 0.000 1.054 56 R CB 0.101 30.400 30.300 -0.002 0.000 0.985 56 R HN 0.082 nan 8.270 nan 0.000 0.489 57 L N 1.256 122.505 121.223 0.043 0.000 2.418 57 L HA 0.151 4.492 4.340 0.001 0.000 0.265 57 L C 0.305 177.188 176.870 0.022 0.000 1.143 57 L CA -0.393 54.441 54.840 -0.009 0.000 0.809 57 L CB 1.041 43.033 42.059 -0.111 0.000 1.124 57 L HN -0.157 nan 8.230 nan 0.000 0.456 58 K N 0.805 121.183 120.400 -0.037 0.000 2.144 58 K HA 0.261 4.582 4.320 0.001 0.000 0.270 58 K C -0.430 176.073 176.600 -0.162 0.000 1.005 58 K CA -0.769 55.492 56.287 -0.043 0.000 0.932 58 K CB 1.194 33.676 32.500 -0.031 0.000 1.021 58 K HN 0.550 nan 8.250 nan 0.000 0.462 59 E N -0.049 120.027 120.200 -0.207 0.000 2.373 59 E HA 0.329 4.680 4.350 0.001 0.000 0.267 59 E C 1.126 177.635 176.600 -0.153 0.000 1.032 59 E CA 0.843 57.079 56.400 -0.272 0.000 0.889 59 E CB 0.705 30.250 29.700 -0.259 0.000 0.984 59 E HN 0.888 nan 8.360 nan 0.000 0.425 60 G N 3.071 111.788 108.800 -0.139 0.000 2.254 60 G HA2 -0.217 3.743 3.960 0.001 0.000 0.225 60 G HA3 -0.217 3.743 3.960 0.001 0.000 0.225 60 G C 0.019 174.877 174.900 -0.070 0.000 1.003 60 G CA -0.101 44.953 45.100 -0.078 0.000 0.622 60 G HN 0.560 nan 8.290 nan 0.000 0.507 61 D N 1.605 121.945 120.400 -0.101 0.000 2.382 61 D HA 0.493 5.134 4.640 0.001 0.000 0.240 61 D C 0.897 177.150 176.300 -0.078 0.000 1.146 61 D CA 0.613 54.564 54.000 -0.082 0.000 0.897 61 D CB 0.699 41.441 40.800 -0.097 0.000 1.197 61 D HN 0.123 nan 8.370 nan 0.000 0.432 62 T N 2.350 116.877 114.554 -0.046 0.000 2.919 62 T HA 0.112 4.462 4.350 0.001 0.000 0.302 62 T C 0.716 175.340 174.700 -0.126 0.000 1.031 62 T CA -0.554 61.529 62.100 -0.029 0.000 1.127 62 T CB 0.388 69.275 68.868 0.031 0.000 0.952 62 T HN 0.085 nan 8.240 nan 0.000 0.540 63 M N 4.229 123.674 119.600 -0.258 0.000 2.228 63 M HA 0.193 4.674 4.480 0.001 0.000 0.351 63 M C 0.501 176.573 176.300 -0.379 0.000 1.233 63 M CA -0.369 54.563 55.300 -0.613 0.000 1.129 63 M CB 0.504 32.117 32.600 -1.645 0.000 1.604 63 M HN 0.616 nan 8.290 nan 0.000 0.457 64 M N 1.594 121.063 119.600 -0.218 0.000 2.227 64 M HA 0.799 5.280 4.480 0.001 0.000 0.316 64 M C -0.001 176.445 176.300 0.243 0.000 1.144 64 M CA -0.231 55.097 55.300 0.047 0.000 1.121 64 M CB 0.520 33.178 32.600 0.096 0.000 1.440 64 M HN 0.699 nan 8.290 nan 0.000 0.473 65 G N 1.056 110.049 108.800 0.322 0.000 2.352 65 G HA2 0.133 4.093 3.960 0.001 0.000 0.303 65 G HA3 0.133 4.093 3.960 0.001 0.000 0.303 65 G C -2.195 172.877 174.900 0.288 0.000 1.593 65 G CA -0.885 44.449 45.100 0.389 0.000 0.963 65 G HN 1.040 nan 8.290 nan 0.000 0.685 66 Q N -0.281 119.672 119.800 0.254 0.000 2.230 66 Q HA 0.662 5.003 4.340 0.001 0.000 0.248 66 Q C 0.113 176.203 176.000 0.150 0.000 0.915 66 Q CA -0.597 55.318 55.803 0.186 0.000 0.900 66 Q CB 1.155 30.007 28.738 0.189 0.000 1.229 66 Q HN 0.742 nan 8.270 nan 0.000 0.439 67 Q N 0.026 119.897 119.800 0.117 0.000 2.501 67 Q HA 0.613 4.954 4.340 0.001 0.000 0.288 67 Q C -1.531 174.516 176.000 0.078 0.000 1.051 67 Q CA -0.996 54.868 55.803 0.101 0.000 0.788 67 Q CB 1.643 30.432 28.738 0.084 0.000 1.469 67 Q HN 0.383 nan 8.270 nan 0.000 0.416 68 V N 0.846 120.819 119.914 0.099 0.000 2.439 68 V HA 0.807 4.927 4.120 0.001 0.000 0.282 68 V C -0.491 175.619 176.094 0.026 0.000 1.039 68 V CA -0.033 62.311 62.300 0.073 0.000 0.913 68 V CB 0.878 32.800 31.823 0.165 0.000 0.983 68 V HN 0.866 nan 8.190 nan 0.000 0.460 69 A N 4.967 127.776 122.820 -0.018 0.000 2.515 69 A HA 0.785 5.106 4.320 0.001 0.000 0.298 69 A C -0.860 176.688 177.584 -0.059 0.000 1.059 69 A CA -0.852 51.151 52.037 -0.057 0.000 0.698 69 A CB 1.734 20.702 19.000 -0.054 0.000 1.289 69 A HN 0.707 nan 8.150 nan 0.000 0.404 70 K N 1.231 121.586 120.400 -0.075 0.000 2.182 70 K HA 0.587 4.908 4.320 0.001 0.000 0.262 70 K C -0.992 175.577 176.600 -0.051 0.000 0.957 70 K CA -0.520 55.731 56.287 -0.060 0.000 0.842 70 K CB 1.455 33.916 32.500 -0.064 0.000 1.099 70 K HN 0.465 nan 8.250 nan 0.000 0.438 71 V N 5.766 125.658 119.914 -0.036 0.000 2.415 71 V HA -0.007 4.113 4.120 0.001 0.000 0.267 71 V C 1.010 177.093 176.094 -0.018 0.000 1.042 71 V CA -0.097 62.188 62.300 -0.024 0.000 1.000 71 V CB 0.687 32.499 31.823 -0.018 0.000 1.015 71 V HN 0.744 nan 8.190 nan 0.000 0.478 72 V N 1.171 121.078 119.914 -0.011 0.000 3.643 72 V HA 0.367 4.487 4.120 0.001 0.000 0.280 72 V C 0.389 176.484 176.094 0.002 0.000 1.351 72 V CA 0.268 62.567 62.300 -0.002 0.000 1.073 72 V CB 0.524 32.352 31.823 0.010 0.000 0.863 72 V HN 0.670 nan 8.190 nan 0.000 0.436 73 E N -0.588 119.613 120.200 0.002 0.000 2.397 73 E HA 0.583 4.934 4.350 0.001 0.000 0.293 73 E C -1.362 175.237 176.600 -0.001 0.000 0.930 73 E CA 0.063 56.463 56.400 0.000 0.000 0.793 73 E CB 1.923 31.624 29.700 0.002 0.000 1.259 73 E HN 0.545 nan 8.360 nan 0.000 0.406 74 S N 2.576 118.274 115.700 -0.003 0.000 2.557 74 S HA 0.539 5.009 4.470 0.001 0.000 0.291 74 S C -0.600 173.997 174.600 -0.004 0.000 1.116 74 S CA -0.630 57.568 58.200 -0.004 0.000 0.992 74 S CB 0.935 64.132 63.200 -0.005 0.000 1.028 74 S HN 0.481 nan 8.310 nan 0.000 0.484 75 K N 2.940 123.338 120.400 -0.004 0.000 2.896 75 K HA 0.279 4.600 4.320 0.001 0.000 0.210 75 K C -0.492 176.106 176.600 -0.003 0.000 1.116 75 K CA -0.386 55.898 56.287 -0.004 0.000 1.050 75 K CB 0.262 32.759 32.500 -0.004 0.000 0.812 75 K HN 0.334 nan 8.250 nan 0.000 0.462 76 N N 1.396 120.094 118.700 -0.003 0.000 2.519 76 N HA 0.027 4.768 4.740 0.001 0.000 0.286 76 N C 0.725 176.233 175.510 -0.003 0.000 1.079 76 N CA -0.212 52.836 53.050 -0.003 0.000 0.878 76 N CB 1.960 40.444 38.487 -0.004 0.000 1.375 76 N HN -0.037 nan 8.380 nan 0.000 0.514 77 V N 1.638 121.550 119.914 -0.003 0.000 2.867 77 V HA -0.003 4.117 4.120 0.001 0.000 0.260 77 V C 1.744 177.836 176.094 -0.002 0.000 1.099 77 V CA 1.848 64.147 62.300 -0.002 0.000 1.122 77 V CB -0.905 30.917 31.823 -0.001 0.000 0.708 77 V HN 0.560 nan 8.190 nan 0.000 0.490 78 A N 0.133 122.951 122.820 -0.003 0.000 2.123 78 A HA 0.446 4.767 4.320 0.001 0.000 0.214 78 A C 1.333 178.914 177.584 -0.005 0.000 1.152 78 A CA 0.610 52.645 52.037 -0.003 0.000 0.728 78 A CB -0.226 18.773 19.000 -0.002 0.000 0.814 78 A HN 0.590 nan 8.150 nan 0.000 0.464 79 L N 1.490 122.709 121.223 -0.006 0.000 2.529 79 L HA 0.291 4.632 4.340 0.001 0.000 0.246 79 L C -2.711 174.155 176.870 -0.008 0.000 1.394 79 L CA -1.873 52.962 54.840 -0.008 0.000 0.906 79 L CB 1.566 43.619 42.059 -0.009 0.000 1.170 79 L HN 0.034 nan 8.230 nan 0.000 0.501 80 P HA 0.038 nan 4.420 nan 0.000 0.272 80 P C -0.334 176.962 177.300 -0.008 0.000 1.230 80 P CA -0.340 62.757 63.100 -0.006 0.000 0.788 80 P CB 0.767 32.465 31.700 -0.004 0.000 0.949 81 K N 0.731 121.127 120.400 -0.007 0.000 2.543 81 K HA 0.112 4.432 4.320 0.001 0.000 0.279 81 K C 1.398 177.993 176.600 -0.009 0.000 1.001 81 K CA 1.787 58.070 56.287 -0.008 0.000 1.088 81 K CB -0.696 31.800 32.500 -0.006 0.000 0.863 81 K HN 0.860 nan 8.250 nan 0.000 0.488 82 G N 2.095 110.887 108.800 -0.013 0.000 2.234 82 G HA2 -0.257 3.703 3.960 0.001 0.000 0.235 82 G HA3 -0.257 3.703 3.960 0.001 0.000 0.235 82 G C 0.199 175.089 174.900 -0.017 0.000 0.997 82 G CA 0.143 45.235 45.100 -0.013 0.000 0.623 82 G HN 0.618 nan 8.290 nan 0.000 0.514 83 T N 2.687 117.230 114.554 -0.019 0.000 2.940 83 T HA 0.478 4.829 4.350 0.001 0.000 0.309 83 T C 0.453 175.130 174.700 -0.038 0.000 1.056 83 T CA 0.289 62.373 62.100 -0.026 0.000 1.137 83 T CB 1.404 70.259 68.868 -0.023 0.000 0.976 83 T HN 0.225 nan 8.240 nan 0.000 0.547 84 I N 4.139 124.677 120.570 -0.053 0.000 2.354 84 I HA 0.480 4.651 4.170 0.001 0.000 0.292 84 I C 0.310 176.374 176.117 -0.088 0.000 0.989 84 I CA -0.795 60.462 61.300 -0.073 0.000 1.188 84 I CB 0.965 38.906 38.000 -0.098 0.000 1.342 84 I HN 0.474 nan 8.210 nan 0.000 0.457 85 V N 4.734 124.604 119.914 -0.075 0.000 3.078 85 V HA 0.627 4.748 4.120 0.001 0.000 0.311 85 V C -0.604 175.456 176.094 -0.057 0.000 1.138 85 V CA -1.074 61.187 62.300 -0.066 0.000 1.007 85 V CB 2.285 34.085 31.823 -0.039 0.000 1.045 85 V HN 0.448 nan 8.190 nan 0.000 0.432 86 L N 2.867 124.061 121.223 -0.048 0.000 2.305 86 L HA 0.852 5.192 4.340 0.001 0.000 0.281 86 L C 0.465 177.340 176.870 0.009 0.000 1.085 86 L CA 0.155 54.988 54.840 -0.012 0.000 0.813 86 L CB 1.190 43.248 42.059 -0.002 0.000 1.157 86 L HN 1.087 nan 8.230 nan 0.000 0.436 87 A N 2.000 124.836 122.820 0.027 0.000 2.527 87 A HA 0.807 5.127 4.320 0.001 0.000 0.293 87 A C -0.470 177.151 177.584 0.062 0.000 1.117 87 A CA -0.507 51.550 52.037 0.033 0.000 0.723 87 A CB 1.829 20.842 19.000 0.021 0.000 1.313 87 A HN 0.489 nan 8.150 nan 0.000 0.411 88 S N 1.953 117.691 115.700 0.062 0.000 2.204 88 S HA 0.328 4.799 4.470 0.001 0.000 0.178 88 S C -2.094 172.558 174.600 0.087 0.000 1.493 88 S CA -0.527 57.727 58.200 0.090 0.000 1.266 88 S CB 0.523 63.769 63.200 0.077 0.000 1.232 88 S HN 0.651 nan 8.310 nan 0.000 0.406 89 P HA 0.242 nan 4.420 nan 0.000 0.249 89 P C 0.897 178.276 177.300 0.132 0.000 1.229 89 P CA 0.438 63.592 63.100 0.090 0.000 0.788 89 P CB -0.132 31.614 31.700 0.076 0.000 1.072 90 G N 0.523 109.435 108.800 0.187 0.000 2.660 90 G HA2 -0.192 3.768 3.960 0.001 0.000 0.215 90 G HA3 -0.192 3.768 3.960 0.001 0.000 0.215 90 G C -1.233 173.941 174.900 0.457 0.000 1.345 90 G CA -0.640 44.628 45.100 0.280 0.000 0.877 90 G HN 0.017 nan 8.290 nan 0.000 0.549 91 W N 1.354 122.775 121.300 0.201 0.000 2.081 91 W HA 0.623 5.284 4.660 0.001 0.000 0.433 91 W C 0.867 177.697 176.519 0.518 0.000 0.876 91 W CA -0.114 57.437 57.345 0.344 0.000 1.631 91 W CB -0.287 29.346 29.460 0.288 0.000 1.757 91 W HN 0.721 nan 8.180 nan 0.000 0.298 92 T N -0.137 114.757 114.554 0.566 0.000 2.923 92 T HA 0.292 4.643 4.350 0.001 0.000 0.311 92 T C 1.130 175.762 174.700 -0.114 0.000 1.183 92 T CA -0.094 62.155 62.100 0.248 0.000 1.020 92 T CB 1.287 70.256 68.868 0.169 0.000 1.165 92 T HN 0.221 nan 8.240 nan 0.000 0.482 93 T N 0.731 114.994 114.554 -0.484 0.000 3.043 93 T HA 0.222 4.573 4.350 0.001 0.000 0.263 93 T C 0.315 174.715 174.700 -0.500 0.000 1.094 93 T CA 0.739 62.500 62.100 -0.566 0.000 1.127 93 T CB -0.264 68.261 68.868 -0.572 0.000 0.905 93 T HN 0.699 nan 8.240 nan 0.000 0.490 94 H N 0.477 119.444 119.070 -0.172 0.000 2.974 94 H HA 0.676 5.233 4.556 0.001 0.000 0.366 94 H C -0.792 174.502 175.328 -0.057 0.000 1.155 94 H CA -0.582 55.405 56.048 -0.102 0.000 1.186 94 H CB 2.148 31.849 29.762 -0.101 0.000 1.799 94 H HN 0.348 nan 8.280 nan 0.000 0.541 95 S N 1.482 117.217 115.700 0.059 0.000 2.596 95 S HA 0.671 5.142 4.470 0.001 0.000 0.270 95 S C -1.150 173.468 174.600 0.031 0.000 1.155 95 S CA -0.941 57.284 58.200 0.042 0.000 0.827 95 S CB 1.413 64.634 63.200 0.034 0.000 1.130 95 S HN 0.450 nan 8.310 nan 0.000 0.467 96 I N 1.571 122.154 120.570 0.022 0.000 2.412 96 I HA 0.637 4.808 4.170 0.001 0.000 0.296 96 I C -0.132 175.991 176.117 0.010 0.000 0.987 96 I CA -0.298 61.011 61.300 0.014 0.000 1.180 96 I CB 1.998 40.004 38.000 0.009 0.000 1.340 96 I HN 0.716 nan 8.210 nan 0.000 0.455 97 S N 3.353 119.056 115.700 0.006 0.000 2.526 97 S HA 0.220 4.690 4.470 0.001 0.000 0.293 97 S C 0.472 175.072 174.600 0.001 0.000 1.092 97 S CA -0.790 57.412 58.200 0.004 0.000 0.980 97 S CB 1.185 64.386 63.200 0.003 0.000 1.048 97 S HN 0.759 nan 8.310 nan 0.000 0.483 98 D N 2.439 122.839 120.400 -0.000 0.000 2.347 98 D HA 0.108 4.749 4.640 0.001 0.000 0.215 98 D C 1.248 177.547 176.300 -0.002 0.000 0.976 98 D CA 0.958 54.957 54.000 -0.002 0.000 0.884 98 D CB -0.274 40.525 40.800 -0.002 0.000 0.915 98 D HN 1.080 nan 8.370 nan 0.000 0.526 99 G N 0.090 108.889 108.800 -0.002 0.000 2.175 99 G HA2 -0.325 3.636 3.960 0.001 0.000 0.244 99 G HA3 -0.325 3.636 3.960 0.001 0.000 0.244 99 G C 1.175 176.074 174.900 -0.002 0.000 0.982 99 G CA 0.767 45.866 45.100 -0.003 0.000 0.641 99 G HN 0.799 nan 8.290 nan 0.000 0.527 100 K N 0.651 121.050 120.400 -0.002 0.000 2.334 100 K HA 0.310 4.630 4.320 0.001 0.000 0.195 100 K C 1.630 178.229 176.600 -0.002 0.000 1.045 100 K CA 1.515 57.801 56.287 -0.002 0.000 1.004 100 K CB -0.247 32.251 32.500 -0.003 0.000 0.837 100 K HN 0.611 nan 8.250 nan 0.000 0.510 101 D N 0.135 120.534 120.400 -0.002 0.000 2.336 101 D HA 0.138 4.779 4.640 0.001 0.000 0.228 101 D C 0.328 176.629 176.300 0.003 0.000 1.120 101 D CA -0.150 53.849 54.000 -0.002 0.000 0.839 101 D CB -0.290 40.508 40.800 -0.003 0.000 0.932 101 D HN 0.437 nan 8.370 nan 0.000 0.509 102 L N -0.459 120.766 121.223 0.002 0.000 2.298 102 L HA 0.582 4.923 4.340 0.001 0.000 0.268 102 L C -0.091 176.781 176.870 0.002 0.000 1.010 102 L CA -1.050 53.791 54.840 0.002 0.000 0.812 102 L CB 1.867 43.924 42.059 -0.004 0.000 1.331 102 L HN -0.081 nan 8.230 nan 0.000 0.450 103 E N 1.040 121.238 120.200 -0.004 0.000 2.313 103 E HA 0.265 4.615 4.350 0.001 0.000 0.280 103 E C -1.512 175.071 176.600 -0.029 0.000 0.898 103 E CA -0.639 55.758 56.400 -0.005 0.000 0.803 103 E CB 1.793 31.499 29.700 0.010 0.000 1.286 103 E HN 0.432 nan 8.360 nan 0.000 0.401 104 K N 2.982 123.363 120.400 -0.031 0.000 2.219 104 K HA 0.304 4.624 4.320 0.001 0.000 0.258 104 K C 0.312 176.866 176.600 -0.077 0.000 1.008 104 K CA -0.347 55.908 56.287 -0.054 0.000 0.928 104 K CB 0.709 33.189 32.500 -0.034 0.000 0.983 104 K HN 0.435 nan 8.250 nan 0.000 0.484 105 L N 2.098 123.236 121.223 -0.141 0.000 2.472 105 L HA 0.110 4.450 4.340 0.001 0.000 0.260 105 L C 0.540 177.392 176.870 -0.030 0.000 1.209 105 L CA -0.476 54.246 54.840 -0.197 0.000 0.817 105 L CB 0.020 41.780 42.059 -0.498 0.000 1.106 105 L HN 0.426 nan 8.230 nan 0.000 0.479 106 L N 1.112 122.388 121.223 0.087 0.000 2.593 106 L HA -0.122 4.218 4.340 0.001 0.000 0.287 106 L C 1.598 178.562 176.870 0.157 0.000 1.243 106 L CA 0.155 55.091 54.840 0.159 0.000 0.890 106 L CB 0.197 42.416 42.059 0.266 0.000 1.134 106 L HN 0.766 nan 8.230 nan 0.000 0.502 107 T N 0.806 115.418 114.554 0.097 0.000 2.684 107 T HA -0.167 4.184 4.350 0.001 0.000 0.267 107 T C 1.416 176.181 174.700 0.107 0.000 1.036 107 T CA 1.774 63.922 62.100 0.081 0.000 1.148 107 T CB -0.148 68.750 68.868 0.049 0.000 0.863 107 T HN 0.771 nan 8.240 nan 0.000 0.436 108 E N 0.711 120.969 120.200 0.096 0.000 2.382 108 E HA -0.087 4.264 4.350 0.001 0.000 0.190 108 E C 0.099 176.755 176.600 0.093 0.000 1.125 108 E CA -0.181 56.261 56.400 0.069 0.000 0.929 108 E CB -0.448 29.264 29.700 0.020 0.000 1.053 108 E HN 0.600 nan 8.360 nan 0.000 0.475 109 W N 3.971 125.258 121.300 -0.021 0.000 2.565 109 W HA 0.168 4.829 4.660 0.001 0.000 0.325 109 W C -2.292 174.217 176.519 -0.017 0.000 1.408 109 W CA -1.597 55.733 57.345 -0.023 0.000 1.350 109 W CB 0.620 30.068 29.460 -0.020 0.000 1.426 109 W HN 0.042 nan 8.180 nan 0.000 0.538 110 P HA 0.099 nan 4.420 nan 0.000 0.281 110 P C 0.296 177.578 177.300 -0.030 0.000 1.249 110 P CA -0.060 62.976 63.100 -0.107 0.000 0.810 110 P CB 1.105 32.700 31.700 -0.175 0.000 1.008 111 D N -0.794 119.642 120.400 0.060 0.000 2.348 111 D HA -0.135 4.506 4.640 0.001 0.000 0.216 111 D C 1.244 177.570 176.300 0.043 0.000 0.970 111 D CA 1.112 55.169 54.000 0.095 0.000 0.889 111 D CB -1.192 39.662 40.800 0.090 0.000 0.912 111 D HN 0.430 nan 8.370 nan 0.000 0.524 112 T N -1.213 113.334 114.554 -0.012 0.000 3.072 112 T HA -0.016 4.334 4.350 0.001 0.000 0.266 112 T C 1.173 175.857 174.700 -0.026 0.000 1.127 112 T CA 0.081 62.173 62.100 -0.012 0.000 1.107 112 T CB -0.844 68.009 68.868 -0.024 0.000 0.910 112 T HN 0.477 nan 8.240 nan 0.000 0.513 113 I N -1.018 119.490 120.570 -0.102 0.000 2.648 113 I HA 0.682 4.852 4.170 0.001 0.000 0.304 113 I C -2.864 173.251 176.117 -0.003 0.000 1.009 113 I CA -3.404 57.809 61.300 -0.144 0.000 1.114 113 I CB 1.795 39.538 38.000 -0.427 0.000 1.293 113 I HN -0.278 nan 8.210 nan 0.000 0.449 114 P HA 0.212 nan 4.420 nan 0.000 0.275 114 P C 0.589 177.982 177.300 0.155 0.000 1.227 114 P CA -0.357 62.778 63.100 0.057 0.000 0.781 114 P CB 1.689 33.379 31.700 -0.017 0.000 0.906 115 L N 1.929 123.238 121.223 0.143 0.000 2.127 115 L HA -0.215 4.126 4.340 0.001 0.000 0.211 115 L C 2.355 179.179 176.870 -0.076 0.000 1.089 115 L CA 2.071 56.971 54.840 0.100 0.000 0.757 115 L CB -0.812 41.304 42.059 0.095 0.000 0.899 115 L HN 0.444 nan 8.230 nan 0.000 0.434 116 S N -0.562 114.910 115.700 -0.380 0.000 2.507 116 S HA -0.080 4.391 4.470 0.001 0.000 0.235 116 S C 1.791 176.316 174.600 -0.125 0.000 0.988 116 S CA 0.535 58.474 58.200 -0.435 0.000 0.944 116 S CB -0.407 62.279 63.200 -0.857 0.000 0.762 116 S HN 0.369 nan 8.310 nan 0.000 0.526 117 L N 0.810 122.028 121.223 -0.008 0.000 2.362 117 L HA 0.018 4.359 4.340 0.001 0.000 0.219 117 L C 2.766 179.749 176.870 0.189 0.000 1.134 117 L CA 1.048 55.920 54.840 0.052 0.000 0.807 117 L CB -0.942 41.080 42.059 -0.061 0.000 0.927 117 L HN 0.482 nan 8.230 nan 0.000 0.447 118 A N -0.185 122.750 122.820 0.191 0.000 2.121 118 A HA -0.046 4.275 4.320 0.001 0.000 0.218 118 A C 1.934 179.555 177.584 0.061 0.000 1.154 118 A CA 0.845 52.928 52.037 0.076 0.000 0.679 118 A CB -0.244 18.600 19.000 -0.259 0.000 0.795 118 A HN 0.447 nan 8.150 nan 0.000 0.458 119 L N -1.809 119.449 121.223 0.059 0.000 2.667 119 L HA 0.327 4.667 4.340 0.001 0.000 0.232 119 L C 1.391 178.323 176.870 0.103 0.000 1.138 119 L CA 0.196 55.086 54.840 0.084 0.000 0.921 119 L CB 0.266 42.370 42.059 0.075 0.000 1.180 119 L HN 0.432 nan 8.230 nan 0.000 0.487 120 G N -1.239 107.619 108.800 0.097 0.000 3.420 120 G HA2 0.065 4.025 3.960 0.001 0.000 0.183 120 G HA3 0.065 4.025 3.960 0.001 0.000 0.183 120 G C 0.654 175.615 174.900 0.103 0.000 1.315 120 G CA 0.467 45.627 45.100 0.100 0.000 0.958 120 G HN -0.153 nan 8.290 nan 0.000 0.745 121 T N 0.772 115.380 114.554 0.091 0.000 2.720 121 T HA -0.073 4.278 4.350 0.001 0.000 0.268 121 T C 1.467 176.215 174.700 0.080 0.000 1.037 121 T CA 1.650 63.806 62.100 0.093 0.000 1.144 121 T CB -0.208 68.718 68.868 0.096 0.000 0.864 121 T HN 0.166 nan 8.240 nan 0.000 0.444 122 V N 1.130 121.091 119.914 0.079 0.000 2.812 122 V HA 0.661 4.781 4.120 0.001 0.000 0.344 122 V C 0.656 176.847 176.094 0.162 0.000 1.244 122 V CA -0.154 62.210 62.300 0.107 0.000 1.447 122 V CB -0.092 31.784 31.823 0.088 0.000 1.534 122 V HN 0.515 nan 8.190 nan 0.000 0.590 123 G N -0.578 108.294 108.800 0.120 0.000 2.578 123 G HA2 0.339 4.299 3.960 0.001 0.000 0.302 123 G HA3 0.339 4.299 3.960 0.001 0.000 0.302 123 G C 0.362 175.336 174.900 0.122 0.000 1.243 123 G CA 0.011 45.184 45.100 0.121 0.000 0.843 123 G HN -0.109 nan 8.290 nan 0.000 0.486 124 M N 0.584 120.268 119.600 0.140 0.000 2.082 124 M HA -0.032 4.449 4.480 0.001 0.000 0.258 124 M C -0.572 175.811 176.300 0.139 0.000 1.069 124 M CA 2.238 57.624 55.300 0.143 0.000 1.102 124 M CB -1.496 31.207 32.600 0.171 0.000 1.336 124 M HN 0.228 nan 8.290 nan 0.000 0.404 125 P HA -0.036 nan 4.420 nan 0.000 0.218 125 P C 1.417 178.802 177.300 0.143 0.000 1.149 125 P CA 1.898 65.091 63.100 0.154 0.000 0.817 125 P CB -0.575 31.215 31.700 0.150 0.000 0.785 126 G N -0.312 108.562 108.800 0.124 0.000 2.403 126 G HA2 -0.176 3.784 3.960 0.001 0.000 0.216 126 G HA3 -0.176 3.784 3.960 0.001 0.000 0.216 126 G C 1.489 176.455 174.900 0.110 0.000 1.154 126 G CA 0.315 45.482 45.100 0.113 0.000 0.784 126 G HN 0.216 nan 8.290 nan 0.000 0.538 127 L N 0.600 121.881 121.223 0.096 0.000 2.083 127 L HA -0.096 4.244 4.340 0.001 0.000 0.209 127 L C 3.192 180.207 176.870 0.241 0.000 1.083 127 L CA 1.510 56.406 54.840 0.093 0.000 0.752 127 L CB -0.728 41.444 42.059 0.190 0.000 0.899 127 L HN 0.167 nan 8.230 nan 0.000 0.433 128 T N -0.086 114.636 114.554 0.281 0.000 2.684 128 T HA -0.228 4.123 4.350 0.001 0.000 0.267 128 T C 2.006 177.015 174.700 0.515 0.000 1.036 128 T CA 1.482 63.846 62.100 0.440 0.000 1.148 128 T CB -0.308 68.765 68.868 0.342 0.000 0.863 128 T HN 0.466 nan 8.240 nan 0.000 0.436 129 A N 0.349 123.339 122.820 0.284 0.000 1.902 129 A HA -0.095 4.225 4.320 0.001 0.000 0.217 129 A C 2.081 179.693 177.584 0.046 0.000 1.181 129 A CA 1.654 53.720 52.037 0.048 0.000 0.623 129 A CB -1.094 17.851 19.000 -0.091 0.000 0.818 129 A HN 0.606 nan 8.150 nan 0.000 0.443 130 Y N -0.648 119.584 120.300 -0.113 0.000 2.049 130 Y HA -0.256 4.295 4.550 0.001 0.000 0.277 130 Y C 2.067 177.731 175.900 -0.393 0.000 1.143 130 Y CA 2.455 60.381 58.100 -0.290 0.000 1.115 130 Y CB -0.448 37.721 38.460 -0.485 0.000 0.975 130 Y HN 0.274 nan 8.280 nan 0.000 0.487 131 F N 0.065 119.981 119.950 -0.057 0.000 2.186 131 F HA 0.000 4.528 4.527 0.001 0.000 0.299 131 F C 2.600 178.037 175.800 -0.605 0.000 1.090 131 F CA 1.235 58.887 58.000 -0.580 0.000 1.307 131 F CB -1.311 36.835 39.000 -1.423 0.000 1.019 131 F HN 0.153 nan 8.300 nan 0.000 0.489 132 G N -0.018 108.599 108.800 -0.305 0.000 2.440 132 G HA2 -0.240 3.721 3.960 0.001 0.000 0.218 132 G HA3 -0.240 3.721 3.960 0.001 0.000 0.218 132 G C 1.668 176.520 174.900 -0.081 0.000 1.154 132 G CA 1.042 45.800 45.100 -0.569 0.000 0.767 132 G HN 0.306 nan 8.290 nan 0.000 0.552 133 L N 0.117 121.410 121.223 0.116 0.000 2.049 133 L HA 0.267 4.607 4.340 0.001 0.000 0.203 133 L C 2.636 179.450 176.870 -0.093 0.000 1.074 133 L CA 1.321 56.193 54.840 0.053 0.000 0.749 133 L CB -0.363 41.659 42.059 -0.061 0.000 0.907 133 L HN 0.192 nan 8.230 nan 0.000 0.439 134 L N -1.165 119.929 121.223 -0.214 0.000 2.270 134 L HA 0.022 4.362 4.340 0.001 0.000 0.210 134 L C 2.271 179.069 176.870 -0.120 0.000 1.104 134 L CA 0.566 55.273 54.840 -0.223 0.000 0.804 134 L CB -0.436 41.373 42.059 -0.418 0.000 0.937 134 L HN 0.306 nan 8.230 nan 0.000 0.450 135 E N -0.055 120.085 120.200 -0.100 0.000 2.175 135 E HA 0.002 4.353 4.350 0.001 0.000 0.195 135 E C 2.127 178.728 176.600 0.002 0.000 0.934 135 E CA 0.568 56.971 56.400 0.005 0.000 0.870 135 E CB 0.236 29.996 29.700 0.100 0.000 0.838 135 E HN 0.255 nan 8.360 nan 0.000 0.474 136 I N 1.373 121.887 120.570 -0.093 0.000 2.235 136 I HA -0.168 4.002 4.170 0.001 0.000 0.241 136 I C 2.456 178.543 176.117 -0.050 0.000 1.085 136 I CA 0.851 62.093 61.300 -0.096 0.000 1.378 136 I CB -0.623 37.203 38.000 -0.289 0.000 1.076 136 I HN 0.105 nan 8.210 nan 0.000 0.415 137 C N 0.468 119.737 119.300 -0.051 0.000 2.435 137 C HA 0.157 4.617 4.460 0.001 0.000 0.279 137 C C 1.846 176.844 174.990 0.013 0.000 1.321 137 C CA 0.582 59.608 59.018 0.013 0.000 1.752 137 C CB -1.700 26.074 27.740 0.057 0.000 1.959 137 C HN 0.779 nan 8.230 nan 0.000 0.500 138 G N 1.027 109.820 108.800 -0.012 0.000 2.295 138 G HA2 -0.174 3.786 3.960 0.001 0.000 0.287 138 G HA3 -0.174 3.786 3.960 0.001 0.000 0.287 138 G C 0.049 174.942 174.900 -0.011 0.000 1.055 138 G CA 0.352 45.446 45.100 -0.010 0.000 0.922 138 G HN 1.098 nan 8.290 nan 0.000 0.503 139 V N -2.824 117.075 119.914 -0.025 0.000 2.599 139 V HA 0.479 4.599 4.120 0.001 0.000 0.300 139 V C 1.117 177.189 176.094 -0.037 0.000 1.034 139 V CA 0.722 63.006 62.300 -0.027 0.000 1.115 139 V CB 1.044 32.840 31.823 -0.046 0.000 0.934 139 V HN 0.300 nan 8.190 nan 0.000 0.485 140 K N 2.512 122.897 120.400 -0.025 0.000 2.287 140 K HA 0.560 4.880 4.320 0.001 0.000 0.199 140 K C 0.808 177.388 176.600 -0.033 0.000 1.061 140 K CA 0.483 56.755 56.287 -0.025 0.000 0.976 140 K CB 0.427 32.919 32.500 -0.012 0.000 0.898 140 K HN 2.071 nan 8.250 nan 0.000 0.492 141 G N -1.721 107.059 108.800 -0.033 0.000 2.521 141 G HA2 0.399 4.360 3.960 0.001 0.000 0.589 141 G HA3 0.399 4.360 3.960 0.001 0.000 0.589 141 G C 0.518 175.400 174.900 -0.029 0.000 1.501 141 G CA -0.225 44.851 45.100 -0.040 0.000 0.887 141 G HN 0.976 nan 8.290 nan 0.000 0.654 142 G N 0.191 108.971 108.800 -0.033 0.000 2.199 142 G HA2 -0.182 3.779 3.960 0.001 0.000 0.254 142 G HA3 -0.182 3.779 3.960 0.001 0.000 0.254 142 G C 0.338 175.228 174.900 -0.017 0.000 0.982 142 G CA 1.178 46.263 45.100 -0.025 0.000 0.632 142 G HN 1.156 nan 8.290 nan 0.000 0.529 143 E N 0.793 120.986 120.200 -0.011 0.000 2.374 143 E HA 0.523 4.874 4.350 0.001 0.000 0.260 143 E C 0.101 176.706 176.600 0.009 0.000 1.101 143 E CA 0.344 56.748 56.400 0.007 0.000 0.907 143 E CB 0.623 30.336 29.700 0.022 0.000 1.014 143 E HN 0.137 nan 8.360 nan 0.000 0.427 144 T N 1.351 115.923 114.554 0.029 0.000 2.767 144 T HA 0.345 4.696 4.350 0.001 0.000 0.284 144 T C -0.605 174.193 174.700 0.164 0.000 0.973 144 T CA -0.669 61.467 62.100 0.060 0.000 0.996 144 T CB 0.683 69.543 68.868 -0.013 0.000 0.927 144 T HN 0.090 nan 8.240 nan 0.000 0.456 145 V N 4.753 124.762 119.914 0.159 0.000 2.370 145 V HA 0.412 4.533 4.120 0.001 0.000 0.283 145 V C 0.040 176.277 176.094 0.237 0.000 1.023 145 V CA -0.948 61.460 62.300 0.181 0.000 0.857 145 V CB 1.303 33.163 31.823 0.061 0.000 0.985 145 V HN 0.843 nan 8.190 nan 0.000 0.443 146 M N 6.882 126.643 119.600 0.268 0.000 2.146 146 M HA 0.562 5.042 4.480 0.001 0.000 0.357 146 M C -0.841 175.640 176.300 0.302 0.000 1.261 146 M CA 0.111 55.508 55.300 0.162 0.000 1.106 146 M CB 1.207 33.682 32.600 -0.208 0.000 1.612 146 M HN 0.537 nan 8.290 nan 0.000 0.470 147 V N 7.392 127.446 119.914 0.233 0.000 2.588 147 V HA 0.780 4.900 4.120 0.001 0.000 0.304 147 V C -1.214 174.973 176.094 0.155 0.000 1.042 147 V CA -0.534 61.900 62.300 0.224 0.000 0.877 147 V CB 1.854 33.742 31.823 0.108 0.000 0.996 147 V HN 1.079 nan 8.190 nan 0.000 0.425 148 N N 5.002 123.754 118.700 0.087 0.000 2.525 148 N HA 0.730 5.470 4.740 0.001 0.000 0.288 148 N C 0.277 175.708 175.510 -0.131 0.000 1.242 148 N CA -0.194 52.762 53.050 -0.157 0.000 0.905 148 N CB 1.303 39.466 38.487 -0.540 0.000 1.258 148 N HN 1.857 nan 8.380 nan 0.000 0.551 149 A N -1.781 120.910 122.820 -0.215 0.000 2.550 149 A HA -0.102 4.218 4.320 0.001 0.000 0.298 149 A C 1.274 178.837 177.584 -0.035 0.000 1.485 149 A CA 1.057 53.030 52.037 -0.106 0.000 0.780 149 A CB -2.132 16.817 19.000 -0.086 0.000 1.045 149 A HN 1.308 nan 8.150 nan 0.000 0.423 150 A N -1.131 121.670 122.820 -0.032 0.000 2.206 150 A HA 0.455 4.775 4.320 0.001 0.000 0.211 150 A C 1.815 179.394 177.584 -0.009 0.000 1.158 150 A CA 1.607 53.666 52.037 0.038 0.000 0.761 150 A CB -0.242 18.823 19.000 0.109 0.000 0.801 150 A HN 2.124 nan 8.150 nan 0.000 0.473 151 A N -0.771 122.028 122.820 -0.036 0.000 2.503 151 A HA 0.555 4.875 4.320 0.001 0.000 0.263 151 A C 1.173 178.762 177.584 0.009 0.000 1.258 151 A CA 0.460 52.486 52.037 -0.017 0.000 0.936 151 A CB -0.416 18.565 19.000 -0.031 0.000 1.070 151 A HN 0.576 nan 8.150 nan 0.000 0.522 152 G N -1.934 106.876 108.800 0.016 0.000 2.563 152 G HA2 0.438 4.398 3.960 0.001 0.000 0.283 152 G HA3 0.438 4.398 3.960 0.001 0.000 0.283 152 G C 1.128 176.062 174.900 0.058 0.000 1.309 152 G CA 0.150 45.267 45.100 0.029 0.000 1.022 152 G HN 0.516 nan 8.290 nan 0.000 0.501 153 A N -1.248 121.617 122.820 0.074 0.000 1.930 153 A HA 0.081 4.401 4.320 0.001 0.000 0.217 153 A C 2.393 180.034 177.584 0.095 0.000 1.175 153 A CA 1.881 53.975 52.037 0.095 0.000 0.627 153 A CB -0.441 18.625 19.000 0.111 0.000 0.815 153 A HN 0.439 nan 8.150 nan 0.000 0.443 154 V N -0.472 119.497 119.914 0.092 0.000 2.300 154 V HA -0.040 4.080 4.120 0.001 0.000 0.241 154 V C 2.851 178.921 176.094 -0.040 0.000 1.034 154 V CA 1.719 64.060 62.300 0.068 0.000 1.021 154 V CB -1.540 30.381 31.823 0.164 0.000 0.662 154 V HN 0.530 nan 8.190 nan 0.000 0.458 155 G N 0.612 109.400 108.800 -0.019 0.000 2.450 155 G HA2 -0.278 3.682 3.960 0.001 0.000 0.220 155 G HA3 -0.278 3.682 3.960 0.001 0.000 0.220 155 G C 1.851 176.783 174.900 0.054 0.000 1.130 155 G CA 1.504 46.574 45.100 -0.051 0.000 0.760 155 G HN 0.630 nan 8.290 nan 0.000 0.557 156 S N 0.126 115.888 115.700 0.103 0.000 2.402 156 S HA -0.057 4.413 4.470 0.001 0.000 0.229 156 S C 2.218 176.908 174.600 0.151 0.000 1.021 156 S CA 1.319 59.634 58.200 0.191 0.000 0.974 156 S CB -0.280 63.013 63.200 0.156 0.000 0.800 156 S HN 0.118 nan 8.310 nan 0.000 0.484 157 V N 1.671 121.618 119.914 0.054 0.000 2.488 157 V HA -0.059 4.061 4.120 0.001 0.000 0.246 157 V C 2.631 178.669 176.094 -0.094 0.000 1.046 157 V CA 1.185 63.495 62.300 0.016 0.000 1.053 157 V CB -0.736 31.112 31.823 0.042 0.000 0.679 157 V HN 0.426 nan 8.190 nan 0.000 0.458 158 V N 1.433 121.222 119.914 -0.208 0.000 2.282 158 V HA -0.254 3.867 4.120 0.001 0.000 0.249 158 V C 2.665 178.576 176.094 -0.304 0.000 1.057 158 V CA 2.424 64.503 62.300 -0.367 0.000 1.032 158 V CB -1.542 29.867 31.823 -0.690 0.000 0.645 158 V HN 0.605 nan 8.190 nan 0.000 0.447 159 G N -1.446 107.205 108.800 -0.248 0.000 2.422 159 G HA2 -0.235 3.725 3.960 0.001 0.000 0.218 159 G HA3 -0.235 3.725 3.960 0.001 0.000 0.218 159 G C 1.528 176.097 174.900 -0.552 0.000 1.146 159 G CA 0.728 45.448 45.100 -0.634 0.000 0.769 159 G HN 0.568 nan 8.290 nan 0.000 0.547 160 Q N -0.528 119.133 119.800 -0.233 0.000 2.163 160 Q HA 0.188 4.529 4.340 0.001 0.000 0.198 160 Q C 2.559 178.375 176.000 -0.307 0.000 0.954 160 Q CA 0.368 56.059 55.803 -0.187 0.000 0.851 160 Q CB 0.017 28.724 28.738 -0.052 0.000 0.928 160 Q HN 0.493 nan 8.270 nan 0.000 0.459 161 I N 0.721 121.093 120.570 -0.331 0.000 2.315 161 I HA -0.223 3.947 4.170 0.001 0.000 0.248 161 I C 2.343 178.217 176.117 -0.405 0.000 1.117 161 I CA 0.872 61.888 61.300 -0.474 0.000 1.404 161 I CB -0.255 37.517 38.000 -0.380 0.000 1.071 161 I HN 0.130 nan 8.210 nan 0.000 0.419 162 A N 0.456 123.077 122.820 -0.331 0.000 1.969 162 A HA -0.163 4.158 4.320 0.001 0.000 0.218 162 A C 2.265 179.689 177.584 -0.267 0.000 1.169 162 A CA 1.335 53.206 52.037 -0.277 0.000 0.635 162 A CB -0.251 18.592 19.000 -0.262 0.000 0.810 162 A HN 0.147 nan 8.150 nan 0.000 0.445 163 K N -0.082 120.137 120.400 -0.302 0.000 2.057 163 K HA -0.092 4.228 4.320 0.001 0.000 0.206 163 K C 1.699 178.163 176.600 -0.226 0.000 1.050 163 K CA 1.556 57.696 56.287 -0.246 0.000 0.935 163 K CB -0.771 31.587 32.500 -0.236 0.000 0.715 163 K HN 0.646 nan 8.250 nan 0.000 0.439 164 L N -0.964 120.082 121.223 -0.296 0.000 2.627 164 L HA 0.170 4.510 4.340 0.001 0.000 0.233 164 L C 0.866 177.573 176.870 -0.273 0.000 1.144 164 L CA 1.041 55.699 54.840 -0.305 0.000 0.892 164 L CB 0.047 41.831 42.059 -0.458 0.000 1.039 164 L HN -0.193 nan 8.230 nan 0.000 0.442 165 K N 0.949 121.204 120.400 -0.242 0.000 2.399 165 K HA 0.399 4.719 4.320 0.001 0.000 0.204 165 K C 0.896 177.423 176.600 -0.122 0.000 1.023 165 K CA 0.445 56.633 56.287 -0.165 0.000 1.127 165 K CB 0.571 32.972 32.500 -0.165 0.000 0.856 165 K HN 0.420 nan 8.250 nan 0.000 0.514 166 G N 1.986 110.710 108.800 -0.126 0.000 2.289 166 G HA2 -0.257 3.704 3.960 0.001 0.000 0.280 166 G HA3 -0.257 3.704 3.960 0.001 0.000 0.280 166 G C 0.098 174.947 174.900 -0.084 0.000 1.089 166 G CA -0.046 44.997 45.100 -0.094 0.000 0.939 166 G HN 0.311 nan 8.290 nan 0.000 0.499 167 C N -0.206 119.032 119.300 -0.103 0.000 2.397 167 C HA 0.717 5.178 4.460 0.001 0.000 0.343 167 C C 0.889 175.828 174.990 -0.086 0.000 1.188 167 C CA -1.080 57.888 59.018 -0.084 0.000 1.992 167 C CB 1.670 29.355 27.740 -0.091 0.000 2.358 167 C HN 0.674 nan 8.230 nan 0.000 0.518 168 K N 1.323 121.691 120.400 -0.053 0.000 2.298 168 K HA 0.508 4.828 4.320 0.001 0.000 0.280 168 K C -1.232 175.348 176.600 -0.034 0.000 1.032 168 K CA -0.023 56.241 56.287 -0.038 0.000 0.958 168 K CB 0.472 32.964 32.500 -0.013 0.000 0.978 168 K HN 0.564 nan 8.250 nan 0.000 0.472 169 V N 4.999 124.877 119.914 -0.060 0.000 2.483 169 V HA 0.280 4.400 4.120 0.001 0.000 0.297 169 V C -0.808 175.310 176.094 0.041 0.000 1.027 169 V CA -0.959 61.275 62.300 -0.110 0.000 0.855 169 V CB 1.829 33.388 31.823 -0.441 0.000 0.995 169 V HN 0.517 nan 8.190 nan 0.000 0.424 170 V N 3.768 123.780 119.914 0.162 0.000 2.384 170 V HA 0.826 4.946 4.120 0.001 0.000 0.287 170 V C 0.600 176.855 176.094 0.268 0.000 1.020 170 V CA -0.283 62.189 62.300 0.286 0.000 0.850 170 V CB 1.692 33.768 31.823 0.422 0.000 0.987 170 V HN 0.948 nan 8.190 nan 0.000 0.436 171 G N 2.998 111.975 108.800 0.294 0.000 2.513 171 G HA2 0.736 4.697 3.960 0.001 0.000 0.317 171 G HA3 0.736 4.697 3.960 0.001 0.000 0.317 171 G C -0.662 174.119 174.900 -0.198 0.000 1.277 171 G CA -0.435 44.780 45.100 0.192 0.000 0.955 171 G HN 1.046 nan 8.290 nan 0.000 0.484 172 A N 1.325 123.973 122.820 -0.287 0.000 2.324 172 A HA 0.875 5.195 4.320 0.001 0.000 0.330 172 A C -0.615 176.839 177.584 -0.216 0.000 1.165 172 A CA -0.603 51.103 52.037 -0.552 0.000 0.813 172 A CB 1.843 20.664 19.000 -0.298 0.000 1.197 172 A HN 1.005 nan 8.150 nan 0.000 0.484 173 V N 0.753 120.596 119.914 -0.118 0.000 3.160 173 V HA 0.664 4.784 4.120 0.001 0.000 0.310 173 V C 1.053 177.209 176.094 0.104 0.000 1.181 173 V CA 0.249 62.542 62.300 -0.011 0.000 1.047 173 V CB 2.528 34.299 31.823 -0.087 0.000 1.068 173 V HN 1.168 nan 8.190 nan 0.000 0.441 174 G N 0.610 109.446 108.800 0.061 0.000 3.159 174 G HA2 0.381 4.341 3.960 0.001 0.000 0.232 174 G HA3 0.381 4.341 3.960 0.001 0.000 0.232 174 G C 0.264 175.082 174.900 -0.135 0.000 1.116 174 G CA 0.785 45.849 45.100 -0.059 0.000 0.767 174 G HN 0.921 nan 8.290 nan 0.000 0.547 175 S N -1.429 114.216 115.700 -0.090 0.000 2.588 175 S HA 0.371 4.842 4.470 0.001 0.000 0.275 175 S C -0.268 174.298 174.600 -0.057 0.000 1.130 175 S CA -0.605 57.545 58.200 -0.084 0.000 0.855 175 S CB 2.011 65.163 63.200 -0.080 0.000 1.116 175 S HN -0.098 nan 8.310 nan 0.000 0.472 176 D N 0.797 121.170 120.400 -0.046 0.000 2.317 176 D HA -0.016 4.625 4.640 0.001 0.000 0.211 176 D C 1.411 177.700 176.300 -0.018 0.000 0.966 176 D CA 0.643 54.629 54.000 -0.024 0.000 0.876 176 D CB 0.179 40.969 40.800 -0.017 0.000 0.927 176 D HN 0.670 nan 8.370 nan 0.000 0.519 177 E N 1.115 121.299 120.200 -0.027 0.000 2.058 177 E HA -0.176 4.174 4.350 0.001 0.000 0.194 177 E C 1.900 178.499 176.600 -0.001 0.000 0.997 177 E CA 0.966 57.354 56.400 -0.020 0.000 0.801 177 E CB 0.093 29.767 29.700 -0.044 0.000 0.746 177 E HN 0.243 nan 8.360 nan 0.000 0.450 178 K N 0.266 120.652 120.400 -0.022 0.000 2.148 178 K HA -0.079 4.241 4.320 0.001 0.000 0.204 178 K C 2.155 178.745 176.600 -0.017 0.000 1.050 178 K CA 0.688 56.970 56.287 -0.008 0.000 0.942 178 K CB 0.045 32.518 32.500 -0.045 0.000 0.724 178 K HN -0.037 nan 8.250 nan 0.000 0.446 179 V N 1.438 121.335 119.914 -0.029 0.000 2.295 179 V HA -0.280 3.841 4.120 0.001 0.000 0.246 179 V C 2.353 178.429 176.094 -0.029 0.000 1.049 179 V CA 2.105 64.385 62.300 -0.034 0.000 1.024 179 V CB -0.698 31.125 31.823 0.001 0.000 0.648 179 V HN 0.360 nan 8.190 nan 0.000 0.447 180 A N -0.827 121.994 122.820 0.001 0.000 1.908 180 A HA -0.294 4.027 4.320 0.001 0.000 0.218 180 A C 2.186 179.775 177.584 0.008 0.000 1.181 180 A CA 2.312 54.354 52.037 0.009 0.000 0.627 180 A CB -0.800 18.215 19.000 0.025 0.000 0.818 180 A HN 0.657 nan 8.150 nan 0.000 0.445 181 Y N 0.523 120.762 120.300 -0.101 0.000 2.163 181 Y HA -0.091 4.459 4.550 0.001 0.000 0.288 181 Y C 1.923 177.727 175.900 -0.160 0.000 1.136 181 Y CA 1.746 59.778 58.100 -0.113 0.000 1.147 181 Y CB -0.312 38.081 38.460 -0.112 0.000 0.987 181 Y HN 0.196 nan 8.280 nan 0.000 0.509 182 L N -0.042 120.963 121.223 -0.363 0.000 2.201 182 L HA -0.213 4.128 4.340 0.001 0.000 0.212 182 L C 2.354 178.997 176.870 -0.378 0.000 1.105 182 L CA 1.250 55.714 54.840 -0.626 0.000 0.775 182 L CB -0.633 40.882 42.059 -0.905 0.000 0.913 182 L HN 0.320 nan 8.230 nan 0.000 0.440 183 Q N 0.262 119.938 119.800 -0.207 0.000 2.124 183 Q HA -0.240 4.100 4.340 0.001 0.000 0.202 183 Q C 2.223 178.165 176.000 -0.096 0.000 0.977 183 Q CA 1.437 57.189 55.803 -0.086 0.000 0.850 183 Q CB -0.110 28.603 28.738 -0.042 0.000 0.901 183 Q HN 0.411 nan 8.270 nan 0.000 0.429 184 K N 1.232 121.536 120.400 -0.160 0.000 2.057 184 K HA -0.141 4.180 4.320 0.001 0.000 0.207 184 K C 1.711 178.195 176.600 -0.192 0.000 1.049 184 K CA 1.047 57.234 56.287 -0.166 0.000 0.931 184 K CB -0.061 32.330 32.500 -0.181 0.000 0.714 184 K HN 0.205 nan 8.250 nan 0.000 0.440 185 L N 0.267 121.312 121.223 -0.296 0.000 2.622 185 L HA 0.053 4.394 4.340 0.001 0.000 0.233 185 L C 1.084 177.956 176.870 0.004 0.000 1.156 185 L CA 0.759 55.488 54.840 -0.185 0.000 0.866 185 L CB -0.505 41.405 42.059 -0.248 0.000 0.980 185 L HN 0.683 nan 8.230 nan 0.000 0.448 186 G N -0.031 108.784 108.800 0.024 0.000 2.137 186 G HA2 -0.289 3.672 3.960 0.001 0.000 0.237 186 G HA3 -0.289 3.672 3.960 0.001 0.000 0.237 186 G C 0.171 175.169 174.900 0.164 0.000 1.002 186 G CA -0.473 44.665 45.100 0.063 0.000 0.702 186 G HN 0.259 nan 8.290 nan 0.000 0.515 187 F N 0.467 120.370 119.950 -0.078 0.000 2.553 187 F HA 0.233 4.761 4.527 0.001 0.000 0.356 187 F C 1.751 177.542 175.800 -0.015 0.000 1.142 187 F CA 0.180 58.153 58.000 -0.044 0.000 1.322 187 F CB 0.534 39.513 39.000 -0.034 0.000 1.126 187 F HN 0.118 nan 8.300 nan 0.000 0.599 188 D N 0.799 121.284 120.400 0.140 0.000 2.091 188 D HA -0.038 4.602 4.640 0.001 0.000 0.199 188 D C -0.326 176.058 176.300 0.139 0.000 0.980 188 D CA 1.295 55.354 54.000 0.098 0.000 0.831 188 D CB 0.133 40.962 40.800 0.049 0.000 0.987 188 D HN 0.036 nan 8.370 nan 0.000 0.460 189 V N 0.607 120.639 119.914 0.198 0.000 2.709 189 V HA 0.533 4.654 4.120 0.001 0.000 0.308 189 V C -0.594 175.674 176.094 0.289 0.000 1.062 189 V CA -0.871 61.568 62.300 0.230 0.000 0.901 189 V CB 2.540 34.514 31.823 0.252 0.000 1.003 189 V HN -0.175 nan 8.190 nan 0.000 0.425 190 V N 4.827 124.891 119.914 0.250 0.000 2.808 190 V HA 0.738 4.859 4.120 0.001 0.000 0.308 190 V C -0.891 175.351 176.094 0.246 0.000 1.099 190 V CA -0.627 61.772 62.300 0.165 0.000 0.920 190 V CB 1.725 33.561 31.823 0.022 0.000 1.014 190 V HN 0.897 nan 8.190 nan 0.000 0.425 191 F N 0.992 121.001 119.950 0.097 0.000 2.686 191 F HA 0.688 5.216 4.527 0.001 0.000 0.311 191 F C -0.895 174.964 175.800 0.099 0.000 1.128 191 F CA -1.057 56.994 58.000 0.086 0.000 0.946 191 F CB 1.866 40.924 39.000 0.096 0.000 1.336 191 F HN 0.365 nan 8.300 nan 0.000 0.457 192 N N 1.708 120.568 118.700 0.266 0.000 2.462 192 N HA 0.110 4.851 4.740 0.001 0.000 0.242 192 N C 0.381 176.025 175.510 0.223 0.000 1.010 192 N CA -0.633 52.480 53.050 0.105 0.000 0.939 192 N CB 0.501 38.998 38.487 0.016 0.000 1.127 192 N HN 0.839 nan 8.380 nan 0.000 0.509 193 Y N 3.221 123.662 120.300 0.234 0.000 2.403 193 Y HA 0.023 4.573 4.550 0.001 0.000 0.291 193 Y C 1.338 177.368 175.900 0.216 0.000 1.143 193 Y CA 1.099 59.412 58.100 0.354 0.000 1.257 193 Y CB -0.053 38.663 38.460 0.426 0.000 0.984 193 Y HN 0.351 nan 8.280 nan 0.000 0.550 194 K N 0.248 120.300 120.400 -0.579 0.000 2.155 194 K HA -0.067 4.254 4.320 0.001 0.000 0.203 194 K C 2.137 178.670 176.600 -0.111 0.000 1.052 194 K CA 1.708 57.774 56.287 -0.369 0.000 0.948 194 K CB -0.190 32.035 32.500 -0.459 0.000 0.728 194 K HN 0.607 nan 8.250 nan 0.000 0.448 195 T N -1.121 113.397 114.554 -0.059 0.000 3.044 195 T HA 0.043 4.394 4.350 0.001 0.000 0.255 195 T C 1.006 175.717 174.700 0.019 0.000 1.073 195 T CA -0.085 62.006 62.100 -0.014 0.000 1.125 195 T CB -0.570 68.292 68.868 -0.010 0.000 0.908 195 T HN -0.006 nan 8.240 nan 0.000 0.480 196 V N 0.652 120.600 119.914 0.057 0.000 2.788 196 V HA 0.590 4.711 4.120 0.001 0.000 0.307 196 V C 1.621 177.720 176.094 0.009 0.000 1.069 196 V CA 0.239 62.556 62.300 0.029 0.000 1.173 196 V CB -0.402 31.430 31.823 0.015 0.000 0.925 196 V HN 0.535 nan 8.190 nan 0.000 0.492 197 E N 2.873 123.064 120.200 -0.014 0.000 2.051 197 E HA -0.065 4.285 4.350 0.001 0.000 0.192 197 E C 1.543 178.132 176.600 -0.018 0.000 0.991 197 E CA 1.623 58.014 56.400 -0.015 0.000 0.799 197 E CB -0.261 29.426 29.700 -0.022 0.000 0.748 197 E HN 1.294 nan 8.360 nan 0.000 0.449 198 S N -1.115 114.560 115.700 -0.041 0.000 2.733 198 S HA 0.426 4.896 4.470 0.001 0.000 0.294 198 S C 0.505 175.051 174.600 -0.090 0.000 1.149 198 S CA -0.234 57.934 58.200 -0.052 0.000 1.034 198 S CB 1.140 64.306 63.200 -0.056 0.000 1.015 198 S HN 0.432 nan 8.310 nan 0.000 0.486 199 L N 5.097 126.273 121.223 -0.079 0.000 2.013 199 L HA -0.006 4.334 4.340 0.001 0.000 0.212 199 L C 2.289 179.046 176.870 -0.188 0.000 1.073 199 L CA 2.254 57.010 54.840 -0.140 0.000 0.753 199 L CB -0.768 41.193 42.059 -0.164 0.000 0.890 199 L HN 0.939 nan 8.230 nan 0.000 0.432 200 E N -0.306 119.807 120.200 -0.144 0.000 2.035 200 E HA -0.302 4.048 4.350 0.001 0.000 0.204 200 E C 2.014 178.550 176.600 -0.107 0.000 1.025 200 E CA 2.162 58.491 56.400 -0.119 0.000 0.835 200 E CB -0.190 29.459 29.700 -0.086 0.000 0.764 200 E HN 0.660 nan 8.360 nan 0.000 0.457 201 E N -0.564 119.576 120.200 -0.101 0.000 2.097 201 E HA -0.189 4.162 4.350 0.001 0.000 0.196 201 E C 2.143 178.665 176.600 -0.129 0.000 1.000 201 E CA 1.731 58.074 56.400 -0.095 0.000 0.804 201 E CB -0.181 29.470 29.700 -0.082 0.000 0.740 201 E HN 0.305 nan 8.360 nan 0.000 0.454 202 T N 1.567 115.996 114.554 -0.208 0.000 2.746 202 T HA -0.107 4.243 4.350 0.001 0.000 0.267 202 T C 1.980 176.507 174.700 -0.287 0.000 1.039 202 T CA 0.876 62.773 62.100 -0.339 0.000 1.142 202 T CB -0.145 68.338 68.868 -0.641 0.000 0.866 202 T HN 0.093 nan 8.240 nan 0.000 0.444 203 L N 0.508 121.612 121.223 -0.198 0.000 2.217 203 L HA 0.046 4.387 4.340 0.001 0.000 0.211 203 L C 2.530 179.461 176.870 0.102 0.000 1.107 203 L CA 0.895 55.752 54.840 0.028 0.000 0.783 203 L CB -0.385 41.691 42.059 0.029 0.000 0.919 203 L HN 0.169 nan 8.230 nan 0.000 0.442 204 K N 1.350 121.753 120.400 0.004 0.000 2.057 204 K HA -0.151 4.169 4.320 0.001 0.000 0.206 204 K C 2.402 178.986 176.600 -0.027 0.000 1.050 204 K CA 1.888 58.170 56.287 -0.008 0.000 0.935 204 K CB -0.134 32.348 32.500 -0.029 0.000 0.715 204 K HN 0.078 nan 8.250 nan 0.000 0.439 205 K N 0.353 120.729 120.400 -0.041 0.000 2.148 205 K HA 0.090 4.410 4.320 0.001 0.000 0.204 205 K C 2.188 178.779 176.600 -0.015 0.000 1.050 205 K CA 1.472 57.736 56.287 -0.038 0.000 0.942 205 K CB -1.061 31.409 32.500 -0.051 0.000 0.724 205 K HN 0.430 nan 8.250 nan 0.000 0.446 206 A N -0.367 122.462 122.820 0.016 0.000 1.929 206 A HA 0.191 4.512 4.320 0.001 0.000 0.216 206 A C 1.565 179.176 177.584 0.045 0.000 1.176 206 A CA 1.597 53.683 52.037 0.081 0.000 0.628 206 A CB 0.027 19.143 19.000 0.193 0.000 0.816 206 A HN 0.533 nan 8.150 nan 0.000 0.444 207 S N -1.076 114.599 115.700 -0.042 0.000 2.620 207 S HA 0.487 4.957 4.470 0.001 0.000 0.244 207 S C -2.433 172.031 174.600 -0.226 0.000 1.192 207 S CA -1.124 56.935 58.200 -0.236 0.000 1.148 207 S CB 1.138 63.952 63.200 -0.643 0.000 1.106 207 S HN 0.017 nan 8.310 nan 0.000 0.474 208 P HA -0.061 nan 4.420 nan 0.000 0.218 208 P C 0.473 177.706 177.300 -0.112 0.000 1.148 208 P CA 1.092 64.133 63.100 -0.097 0.000 0.822 208 P CB 0.156 31.816 31.700 -0.067 0.000 0.784 209 D N -1.534 118.782 120.400 -0.140 0.000 2.347 209 D HA 0.171 4.811 4.640 0.001 0.000 0.215 209 D C 1.349 177.557 176.300 -0.154 0.000 0.976 209 D CA 1.172 55.099 54.000 -0.121 0.000 0.884 209 D CB -0.309 40.428 40.800 -0.105 0.000 0.915 209 D HN 0.127 nan 8.370 nan 0.000 0.526 210 G N -0.438 108.197 108.800 -0.273 0.000 2.627 210 G HA2 -0.199 3.762 3.960 0.001 0.000 0.214 210 G HA3 -0.199 3.762 3.960 0.001 0.000 0.214 210 G C -1.202 173.367 174.900 -0.552 0.000 1.331 210 G CA -0.906 44.004 45.100 -0.318 0.000 0.891 210 G HN 0.110 nan 8.290 nan 0.000 0.539 211 Y N 0.664 120.973 120.300 0.016 0.000 2.341 211 Y HA 0.460 5.011 4.550 0.001 0.000 0.338 211 Y C 1.261 177.194 175.900 0.055 0.000 0.965 211 Y CA -0.594 57.528 58.100 0.037 0.000 1.108 211 Y CB 1.964 40.443 38.460 0.033 0.000 1.180 211 Y HN 0.531 nan 8.280 nan 0.000 0.458 212 D N 1.438 121.938 120.400 0.166 0.000 2.123 212 D HA -0.035 4.606 4.640 0.001 0.000 0.200 212 D C -0.136 176.269 176.300 0.175 0.000 0.976 212 D CA 1.360 55.442 54.000 0.138 0.000 0.831 212 D CB 0.358 41.214 40.800 0.092 0.000 0.974 212 D HN 0.352 nan 8.370 nan 0.000 0.469 213 C N -0.234 119.196 119.300 0.218 0.000 2.898 213 C HA 0.444 4.905 4.460 0.001 0.000 0.304 213 C C -0.991 174.194 174.990 0.325 0.000 1.237 213 C CA -0.952 58.203 59.018 0.229 0.000 1.529 213 C CB 1.690 29.534 27.740 0.174 0.000 2.021 213 C HN 0.249 nan 8.230 nan 0.000 0.474 214 Y N 1.667 122.049 120.300 0.137 0.000 2.322 214 Y HA 0.515 5.065 4.550 0.001 0.000 0.324 214 Y C -1.299 174.696 175.900 0.158 0.000 1.027 214 Y CA -1.773 56.404 58.100 0.130 0.000 1.179 214 Y CB 0.712 39.227 38.460 0.092 0.000 1.136 214 Y HN 0.693 nan 8.280 nan 0.000 0.449 215 F N 6.443 126.401 119.950 0.014 0.000 2.368 215 F HA 0.299 4.826 4.527 0.001 0.000 0.362 215 F C -0.177 175.431 175.800 -0.320 0.000 1.137 215 F CA -0.332 57.608 58.000 -0.099 0.000 1.161 215 F CB 0.242 39.248 39.000 0.010 0.000 1.265 215 F HN 0.502 nan 8.300 nan 0.000 0.530 216 D N 4.635 124.696 120.400 -0.566 0.000 2.359 216 D HA 0.189 4.830 4.640 0.001 0.000 0.230 216 D C 0.161 176.312 176.300 -0.249 0.000 1.118 216 D CA -0.071 53.568 54.000 -0.603 0.000 0.844 216 D CB 0.652 40.976 40.800 -0.792 0.000 1.059 216 D HN 0.476 nan 8.370 nan 0.000 0.493 217 N N 2.492 121.122 118.700 -0.116 0.000 2.250 217 N HA -0.004 4.736 4.740 0.001 0.000 0.190 217 N C 1.451 176.860 175.510 -0.168 0.000 1.116 217 N CA 0.391 53.398 53.050 -0.072 0.000 0.881 217 N CB 1.183 39.681 38.487 0.018 0.000 1.006 217 N HN 0.439 nan 8.380 nan 0.000 0.491 218 V N -2.519 117.263 119.914 -0.219 0.000 3.048 218 V HA 0.479 4.599 4.120 0.001 0.000 0.241 218 V C 1.103 177.080 176.094 -0.195 0.000 1.129 218 V CA 0.987 63.123 62.300 -0.274 0.000 1.128 218 V CB -0.202 31.366 31.823 -0.425 0.000 0.849 218 V HN 0.219 nan 8.190 nan 0.000 0.475 219 G N -0.018 108.727 108.800 -0.092 0.000 2.645 219 G HA2 0.295 4.255 3.960 0.001 0.000 0.239 219 G HA3 0.295 4.255 3.960 0.001 0.000 0.239 219 G C 0.997 175.924 174.900 0.046 0.000 1.331 219 G CA 0.112 45.204 45.100 -0.013 0.000 0.890 219 G HN 2.444 nan 8.290 nan 0.000 0.572 220 G N -1.728 107.101 108.800 0.047 0.000 2.562 220 G HA2 -0.064 3.897 3.960 0.001 0.000 0.250 220 G HA3 -0.064 3.897 3.960 0.001 0.000 0.250 220 G C 0.882 175.839 174.900 0.095 0.000 1.269 220 G CA 1.084 46.218 45.100 0.057 0.000 0.919 220 G HN 1.529 nan 8.290 nan 0.000 0.574 221 E N -0.507 119.745 120.200 0.086 0.000 2.204 221 E HA -0.047 4.304 4.350 0.001 0.000 0.194 221 E C 2.199 178.850 176.600 0.085 0.000 0.989 221 E CA 1.393 57.836 56.400 0.073 0.000 0.824 221 E CB -0.035 29.698 29.700 0.056 0.000 0.756 221 E HN 0.466 nan 8.360 nan 0.000 0.477 222 F N 2.117 122.066 119.950 -0.003 0.000 2.069 222 F HA -0.262 4.265 4.527 0.001 0.000 0.298 222 F C 2.529 178.339 175.800 0.018 0.000 1.113 222 F CA 1.686 59.684 58.000 -0.004 0.000 1.214 222 F CB -0.056 38.913 39.000 -0.052 0.000 0.978 222 F HN -0.112 nan 8.300 nan 0.000 0.474 223 S N 0.460 116.410 115.700 0.416 0.000 2.382 223 S HA -0.194 4.276 4.470 0.001 0.000 0.228 223 S C 1.586 176.274 174.600 0.146 0.000 1.027 223 S CA 1.249 59.673 58.200 0.373 0.000 0.991 223 S CB -0.492 62.930 63.200 0.371 0.000 0.823 223 S HN 0.443 nan 8.310 nan 0.000 0.469 224 N N 1.349 120.100 118.700 0.086 0.000 2.149 224 N HA -0.073 4.668 4.740 0.001 0.000 0.188 224 N C 1.755 177.248 175.510 -0.028 0.000 1.019 224 N CA 1.579 54.648 53.050 0.031 0.000 0.857 224 N CB -0.969 37.534 38.487 0.026 0.000 0.997 224 N HN 0.367 nan 8.380 nan 0.000 0.426 225 T N 0.714 115.215 114.554 -0.088 0.000 2.770 225 T HA -0.009 4.341 4.350 0.001 0.000 0.263 225 T C 2.199 176.787 174.700 -0.186 0.000 1.039 225 T CA 0.760 62.769 62.100 -0.151 0.000 1.142 225 T CB -0.400 68.323 68.868 -0.242 0.000 0.868 225 T HN -0.041 nan 8.240 nan 0.000 0.435 226 V N 1.644 121.394 119.914 -0.273 0.000 2.287 226 V HA -0.171 3.950 4.120 0.001 0.000 0.248 226 V C 2.418 178.381 176.094 -0.218 0.000 1.053 226 V CA 1.521 63.592 62.300 -0.381 0.000 1.027 226 V CB -0.703 30.642 31.823 -0.795 0.000 0.646 226 V HN 0.465 nan 8.190 nan 0.000 0.447 227 I N 0.955 121.462 120.570 -0.104 0.000 2.248 227 I HA -0.225 3.945 4.170 0.001 0.000 0.248 227 I C 2.421 178.540 176.117 0.004 0.000 1.107 227 I CA 1.724 63.023 61.300 -0.002 0.000 1.373 227 I CB -0.752 37.279 38.000 0.053 0.000 1.055 227 I HN 0.436 nan 8.210 nan 0.000 0.418 228 G N -0.315 108.473 108.800 -0.019 0.000 2.625 228 G HA2 -0.150 3.811 3.960 0.001 0.000 0.214 228 G HA3 -0.150 3.811 3.960 0.001 0.000 0.214 228 G C 1.327 176.232 174.900 0.008 0.000 1.132 228 G CA 0.315 45.407 45.100 -0.012 0.000 0.782 228 G HN 0.410 nan 8.290 nan 0.000 0.538 229 Q N -0.588 119.231 119.800 0.032 0.000 2.189 229 Q HA 0.261 4.602 4.340 0.001 0.000 0.223 229 Q C 0.494 176.601 176.000 0.179 0.000 0.828 229 Q CA -0.219 55.653 55.803 0.115 0.000 0.967 229 Q CB 0.585 29.460 28.738 0.229 0.000 1.139 229 Q HN 0.334 nan 8.270 nan 0.000 0.497 230 M N 1.406 121.078 119.600 0.120 0.000 2.243 230 M HA 0.173 4.653 4.480 0.001 0.000 0.341 230 M C 0.503 176.853 176.300 0.083 0.000 1.130 230 M CA 0.364 55.745 55.300 0.134 0.000 1.162 230 M CB 0.296 32.962 32.600 0.109 0.000 1.497 230 M HN -0.133 nan 8.290 nan 0.000 0.456 231 K N 1.165 121.613 120.400 0.080 0.000 2.180 231 K HA 0.126 4.446 4.320 0.001 0.000 0.251 231 K C -0.068 176.528 176.600 -0.007 0.000 1.014 231 K CA -0.542 55.764 56.287 0.031 0.000 0.913 231 K CB 0.489 33.013 32.500 0.040 0.000 1.008 231 K HN 0.326 nan 8.250 nan 0.000 0.490 232 K N 1.296 121.638 120.400 -0.096 0.000 2.511 232 K HA -0.123 4.197 4.320 0.001 0.000 0.280 232 K C -0.727 175.723 176.600 -0.251 0.000 1.008 232 K CA 0.587 56.678 56.287 -0.327 0.000 1.050 232 K CB -0.276 31.945 32.500 -0.465 0.000 0.889 232 K HN 0.514 nan 8.250 nan 0.000 0.484 233 F N -0.066 119.903 119.950 0.032 0.000 3.057 233 F HA -0.203 4.324 4.527 0.001 0.000 0.287 233 F C 0.930 176.761 175.800 0.051 0.000 0.834 233 F CA 0.899 58.920 58.000 0.034 0.000 1.147 233 F CB -2.336 36.677 39.000 0.021 0.000 1.245 233 F HN 0.615 nan 8.300 nan 0.000 0.509 234 G N 0.538 109.438 108.800 0.167 0.000 2.606 234 G HA2 0.559 4.519 3.960 0.001 0.000 0.252 234 G HA3 0.559 4.519 3.960 0.001 0.000 0.252 234 G C 0.025 175.022 174.900 0.161 0.000 1.206 234 G CA -0.846 44.350 45.100 0.160 0.000 0.861 234 G HN 0.335 nan 8.290 nan 0.000 0.561 235 R N 0.240 120.835 120.500 0.159 0.000 2.513 235 R HA 0.412 4.753 4.340 0.001 0.000 0.301 235 R C -0.913 175.477 176.300 0.150 0.000 0.968 235 R CA -0.665 55.517 56.100 0.135 0.000 0.872 235 R CB 2.146 32.511 30.300 0.107 0.000 1.177 235 R HN 0.372 nan 8.270 nan 0.000 0.444 236 I N 1.953 122.599 120.570 0.127 0.000 2.378 236 I HA 0.404 4.574 4.170 0.001 0.000 0.291 236 I C 0.097 176.214 176.117 0.000 0.000 0.992 236 I CA -0.903 60.450 61.300 0.088 0.000 1.154 236 I CB 1.984 40.056 38.000 0.120 0.000 1.315 236 I HN 0.635 nan 8.210 nan 0.000 0.448 237 A N 8.010 130.773 122.820 -0.096 0.000 2.260 237 A HA 0.620 4.941 4.320 0.001 0.000 0.312 237 A C -0.204 177.280 177.584 -0.167 0.000 1.321 237 A CA -0.416 51.551 52.037 -0.117 0.000 0.928 237 A CB -0.092 18.723 19.000 -0.309 0.000 1.158 237 A HN 0.714 nan 8.150 nan 0.000 0.542 238 I N 3.143 123.698 120.570 -0.025 0.000 2.308 238 I HA 0.091 4.262 4.170 0.001 0.000 0.293 238 I C 0.986 176.974 176.117 -0.215 0.000 1.078 238 I CA -0.307 60.926 61.300 -0.112 0.000 1.292 238 I CB 0.949 38.918 38.000 -0.052 0.000 1.423 238 I HN 0.845 nan 8.210 nan 0.000 0.493 239 C N 4.697 123.785 119.300 -0.353 0.000 2.406 239 C HA 0.574 5.034 4.460 0.001 0.000 0.343 239 C C 1.039 175.865 174.990 -0.273 0.000 1.397 239 C CA 0.561 59.226 59.018 -0.588 0.000 2.069 239 C CB -0.134 27.350 27.740 -0.426 0.000 2.374 239 C HN 0.839 nan 8.230 nan 0.000 0.545 240 G N -0.930 107.800 108.800 -0.117 0.000 2.687 240 G HA2 0.625 4.586 3.960 0.001 0.000 0.291 240 G HA3 0.625 4.586 3.960 0.001 0.000 0.291 240 G C -1.372 173.507 174.900 -0.036 0.000 1.420 240 G CA 0.273 45.393 45.100 0.034 0.000 0.796 240 G HN 1.059 nan 8.290 nan 0.000 0.485 241 A N 0.367 123.142 122.820 -0.075 0.000 3.453 241 A HA 0.432 4.752 4.320 0.001 0.000 0.262 241 A C 0.947 178.049 177.584 -0.802 0.000 1.026 241 A CA 0.026 51.915 52.037 -0.246 0.000 0.938 241 A CB -0.567 18.413 19.000 -0.033 0.000 1.246 241 A HN 1.340 nan 8.150 nan 0.000 0.546 242 I N -1.390 118.662 120.570 -0.863 0.000 2.830 242 I HA -0.064 4.107 4.170 0.001 0.000 0.263 242 I C 1.821 177.557 176.117 -0.635 0.000 1.230 242 I CA 1.730 62.337 61.300 -1.154 0.000 1.480 242 I CB -0.107 37.598 38.000 -0.492 0.000 1.095 242 I HN 0.432 nan 8.210 nan 0.000 0.455 243 S N 1.147 116.605 115.700 -0.403 0.000 2.474 243 S HA -0.142 4.329 4.470 0.001 0.000 0.235 243 S C 1.891 176.390 174.600 -0.168 0.000 0.997 243 S CA 1.324 59.393 58.200 -0.218 0.000 0.949 243 S CB -1.060 62.048 63.200 -0.152 0.000 0.766 243 S HN 0.738 nan 8.310 nan 0.000 0.517 244 T N -2.704 111.723 114.554 -0.213 0.000 3.014 244 T HA 0.221 4.572 4.350 0.001 0.000 0.250 244 T C 1.363 176.092 174.700 0.048 0.000 1.060 244 T CA -0.198 61.867 62.100 -0.059 0.000 1.040 244 T CB -0.474 68.400 68.868 0.010 0.000 0.971 244 T HN 0.303 nan 8.240 nan 0.000 0.497 245 Y N 2.692 122.950 120.300 -0.071 0.000 2.242 245 Y HA 0.228 4.778 4.550 0.001 0.000 0.291 245 Y C 1.963 177.782 175.900 -0.136 0.000 1.137 245 Y CA -0.055 58.005 58.100 -0.068 0.000 1.181 245 Y CB -0.610 37.825 38.460 -0.042 0.000 0.989 245 Y HN 0.329 nan 8.280 nan 0.000 0.527 246 N N 0.404 119.028 118.700 -0.127 0.000 2.251 246 N HA 0.032 4.772 4.740 0.001 0.000 0.217 246 N C 0.178 175.499 175.510 -0.315 0.000 1.124 246 N CA -0.010 52.796 53.050 -0.407 0.000 0.843 246 N CB 0.448 38.230 38.487 -1.176 0.000 1.024 246 N HN 0.259 nan 8.380 nan 0.000 0.501 247 R N 1.233 121.655 120.500 -0.131 0.000 2.312 247 R HA 0.165 4.505 4.340 0.001 0.000 0.311 247 R C 0.954 177.240 176.300 -0.025 0.000 1.004 247 R CA -0.103 55.957 56.100 -0.068 0.000 0.902 247 R CB 0.677 30.957 30.300 -0.033 0.000 1.073 247 R HN -0.033 nan 8.270 nan 0.000 0.457 248 T N 0.451 115.001 114.554 -0.005 0.000 3.081 248 T HA 0.164 4.514 4.350 0.001 0.000 0.255 248 T C 1.050 175.759 174.700 0.015 0.000 1.113 248 T CA 0.172 62.278 62.100 0.011 0.000 1.082 248 T CB 0.335 69.218 68.868 0.024 0.000 0.939 248 T HN 0.587 nan 8.240 nan 0.000 0.506 249 G N 2.516 111.325 108.800 0.016 0.000 2.508 249 G HA2 0.544 4.505 3.960 0.001 0.000 0.278 249 G HA3 0.544 4.505 3.960 0.001 0.000 0.278 249 G C -2.096 172.813 174.900 0.015 0.000 1.389 249 G CA -1.298 43.812 45.100 0.017 0.000 1.050 249 G HN 0.296 nan 8.290 nan 0.000 0.522 250 P HA 0.136 nan 4.420 nan 0.000 0.268 250 P C 0.129 177.440 177.300 0.017 0.000 1.208 250 P CA -0.239 62.869 63.100 0.014 0.000 0.777 250 P CB 0.620 32.328 31.700 0.014 0.000 0.875 251 L N 3.051 124.286 121.223 0.019 0.000 2.516 251 L HA 0.078 4.419 4.340 0.001 0.000 0.288 251 L C -1.255 175.628 176.870 0.022 0.000 1.246 251 L CA -1.243 53.610 54.840 0.022 0.000 0.844 251 L CB -0.759 41.315 42.059 0.026 0.000 1.106 251 L HN 0.402 nan 8.230 nan 0.000 0.509 252 P HA 0.232 nan 4.420 nan 0.000 0.274 252 P C -2.547 174.768 177.300 0.026 0.000 1.256 252 P CA -1.349 61.766 63.100 0.026 0.000 0.795 252 P CB -0.587 31.131 31.700 0.030 0.000 1.038 253 P HA 0.094 nan 4.420 nan 0.000 0.264 253 P C 0.641 177.957 177.300 0.028 0.000 1.183 253 P CA 0.474 63.587 63.100 0.023 0.000 0.763 253 P CB -0.062 31.649 31.700 0.019 0.000 0.807 254 G N 4.165 112.982 108.800 0.028 0.000 2.683 254 G HA2 0.310 4.271 3.960 0.001 0.000 0.260 254 G HA3 0.310 4.271 3.960 0.001 0.000 0.260 254 G C -2.328 172.593 174.900 0.035 0.000 1.238 254 G CA -0.930 44.190 45.100 0.034 0.000 0.934 254 G HN 0.374 nan 8.290 nan 0.000 0.534 255 P HA 0.188 nan 4.420 nan 0.000 0.268 255 P C -2.514 174.806 177.300 0.034 0.000 1.205 255 P CA -1.077 62.050 63.100 0.045 0.000 0.771 255 P CB 0.345 32.082 31.700 0.062 0.000 0.858 256 P HA 0.196 nan 4.420 nan 0.000 0.275 256 P C -2.165 175.148 177.300 0.022 0.000 1.276 256 P CA -1.632 61.477 63.100 0.016 0.000 0.782 256 P CB 0.067 31.769 31.700 0.003 0.000 0.851 257 P HA -0.033 nan 4.420 nan 0.000 0.227 257 P C 1.167 178.491 177.300 0.039 0.000 1.161 257 P CA 1.040 64.161 63.100 0.034 0.000 0.788 257 P CB 0.307 32.026 31.700 0.031 0.000 0.822 258 E N -0.146 120.069 120.200 0.026 0.000 2.110 258 E HA -0.119 4.231 4.350 0.001 0.000 0.193 258 E C 1.962 178.587 176.600 0.042 0.000 0.988 258 E CA 0.905 57.321 56.400 0.027 0.000 0.804 258 E CB -0.552 29.142 29.700 -0.010 0.000 0.745 258 E HN 0.260 nan 8.360 nan 0.000 0.458 259 I N 0.326 120.909 120.570 0.021 0.000 2.286 259 I HA -0.218 3.952 4.170 0.001 0.000 0.245 259 I C 2.218 178.384 176.117 0.082 0.000 1.104 259 I CA 0.641 61.962 61.300 0.036 0.000 1.397 259 I CB -0.116 37.889 38.000 0.008 0.000 1.072 259 I HN -0.000 nan 8.210 nan 0.000 0.417 260 V N 1.185 121.140 119.914 0.068 0.000 2.407 260 V HA -0.268 3.853 4.120 0.001 0.000 0.248 260 V C 2.283 178.423 176.094 0.076 0.000 1.055 260 V CA 1.836 64.179 62.300 0.071 0.000 1.049 260 V CB -0.382 31.480 31.823 0.065 0.000 0.662 260 V HN 0.326 nan 8.190 nan 0.000 0.455 261 I N -1.458 119.164 120.570 0.086 0.000 2.286 261 I HA -0.240 3.931 4.170 0.001 0.000 0.245 261 I C 2.372 178.544 176.117 0.092 0.000 1.104 261 I CA 1.775 63.125 61.300 0.084 0.000 1.397 261 I CB -0.360 37.691 38.000 0.084 0.000 1.072 261 I HN 0.289 nan 8.210 nan 0.000 0.417 262 Y N 1.232 121.518 120.300 -0.023 0.000 2.242 262 Y HA -0.198 4.353 4.550 0.001 0.000 0.291 262 Y C 2.445 178.292 175.900 -0.088 0.000 1.137 262 Y CA 1.375 59.449 58.100 -0.044 0.000 1.181 262 Y CB 0.117 38.556 38.460 -0.036 0.000 0.989 262 Y HN 0.138 nan 8.280 nan 0.000 0.527 263 Q N 0.676 120.524 119.800 0.079 0.000 2.451 263 Q HA -0.050 4.290 4.340 0.001 0.000 0.206 263 Q C -0.274 175.634 176.000 -0.153 0.000 0.947 263 Q CA 0.751 56.522 55.803 -0.054 0.000 0.937 263 Q CB -0.074 28.679 28.738 0.026 0.000 1.025 263 Q HN 0.585 nan 8.270 nan 0.000 0.511 264 E N 0.838 120.992 120.200 -0.076 0.000 2.228 264 E HA -0.210 4.141 4.350 0.001 0.000 0.213 264 E C -0.708 175.946 176.600 0.089 0.000 1.282 264 E CA 0.043 56.444 56.400 0.001 0.000 0.707 264 E CB -1.801 27.895 29.700 -0.007 0.000 1.150 264 E HN 0.340 nan 8.360 nan 0.000 0.362 265 L N 0.277 121.548 121.223 0.079 0.000 2.417 265 L HA 0.334 4.675 4.340 0.001 0.000 0.268 265 L C 0.995 177.936 176.870 0.118 0.000 1.158 265 L CA -0.080 54.825 54.840 0.107 0.000 0.819 265 L CB 0.696 42.814 42.059 0.098 0.000 1.112 265 L HN 0.157 nan 8.230 nan 0.000 0.458 266 R N 3.462 124.037 120.500 0.126 0.000 2.343 266 R HA 0.586 4.926 4.340 0.001 0.000 0.320 266 R C -1.271 175.087 176.300 0.096 0.000 0.956 266 R CA -0.512 55.651 56.100 0.105 0.000 0.836 266 R CB 1.065 31.426 30.300 0.102 0.000 1.151 266 R HN 0.619 nan 8.270 nan 0.000 0.450 267 M N 3.196 122.846 119.600 0.083 0.000 2.321 267 M HA 0.372 4.852 4.480 0.001 0.000 0.315 267 M C -0.898 175.443 176.300 0.068 0.000 1.052 267 M CA -0.581 54.764 55.300 0.075 0.000 0.936 267 M CB 2.419 35.063 32.600 0.074 0.000 1.639 267 M HN 0.504 nan 8.290 nan 0.000 0.433 268 E N 1.870 122.113 120.200 0.072 0.000 2.275 268 E HA 0.731 5.081 4.350 0.001 0.000 0.270 268 E C -1.652 175.036 176.600 0.146 0.000 0.882 268 E CA -0.550 55.906 56.400 0.093 0.000 0.758 268 E CB 2.199 31.952 29.700 0.089 0.000 1.195 268 E HN 0.829 nan 8.360 nan 0.000 0.419 269 A N 3.491 126.396 122.820 0.141 0.000 2.295 269 A HA 0.808 5.128 4.320 0.001 0.000 0.318 269 A C -0.935 176.805 177.584 0.259 0.000 1.134 269 A CA -0.433 51.691 52.037 0.145 0.000 0.827 269 A CB 0.172 19.195 19.000 0.039 0.000 1.136 269 A HN 0.573 nan 8.150 nan 0.000 0.493 270 F N -1.033 118.926 119.950 0.016 0.000 2.713 270 F HA 0.714 5.242 4.527 0.001 0.000 0.311 270 F C -1.463 174.375 175.800 0.063 0.000 1.141 270 F CA -1.162 56.875 58.000 0.062 0.000 0.939 270 F CB 1.224 40.349 39.000 0.208 0.000 1.325 270 F HN 0.373 nan 8.300 nan 0.000 0.453 271 V N 2.469 122.409 119.914 0.044 0.000 2.588 271 V HA 0.238 4.359 4.120 0.001 0.000 0.304 271 V C 0.873 177.055 176.094 0.146 0.000 1.042 271 V CA -0.496 61.777 62.300 -0.046 0.000 0.877 271 V CB 1.792 33.612 31.823 -0.004 0.000 0.996 271 V HN 0.959 nan 8.190 nan 0.000 0.425 272 V N 2.552 122.474 119.914 0.014 0.000 2.370 272 V HA -0.298 3.822 4.120 0.001 0.000 0.252 272 V C 1.762 177.914 176.094 0.097 0.000 1.068 272 V CA 2.045 64.434 62.300 0.149 0.000 1.061 272 V CB -1.472 30.252 31.823 -0.165 0.000 0.656 272 V HN 0.898 nan 8.190 nan 0.000 0.455 273 Y N 0.465 120.866 120.300 0.168 0.000 2.639 273 Y HA 0.024 4.574 4.550 0.001 0.000 0.297 273 Y C 2.651 178.532 175.900 -0.032 0.000 1.151 273 Y CA 0.825 58.966 58.100 0.068 0.000 1.335 273 Y CB -0.846 37.620 38.460 0.009 0.000 0.994 273 Y HN 0.170 nan 8.280 nan 0.000 0.548 274 R N -0.060 120.404 120.500 -0.059 0.000 2.096 274 R HA -0.132 4.208 4.340 0.001 0.000 0.235 274 R C -0.058 175.938 176.300 -0.506 0.000 1.127 274 R CA 0.794 56.643 56.100 -0.418 0.000 0.968 274 R CB -0.105 29.638 30.300 -0.928 0.000 0.861 274 R HN 0.257 nan 8.270 nan 0.000 0.440 275 W N 2.224 123.383 121.300 -0.235 0.000 2.335 275 W HA 0.237 4.898 4.660 0.001 0.000 0.306 275 W C 0.131 176.554 176.519 -0.159 0.000 1.216 275 W CA -0.484 56.638 57.345 -0.370 0.000 1.237 275 W CB 1.017 29.826 29.460 -1.086 0.000 1.243 275 W HN 0.200 nan 8.180 nan 0.000 0.493 276 Q N 0.703 120.548 119.800 0.075 0.000 3.022 276 Q HA 0.577 4.918 4.340 0.001 0.000 0.313 276 Q C 0.766 176.818 176.000 0.086 0.000 1.018 276 Q CA -0.246 55.606 55.803 0.083 0.000 0.799 276 Q CB 0.991 29.754 28.738 0.041 0.000 1.498 276 Q HN 0.626 nan 8.270 nan 0.000 0.494 277 G N 1.311 110.152 108.800 0.070 0.000 2.622 277 G HA2 -0.365 3.596 3.960 0.001 0.000 0.307 277 G HA3 -0.365 3.596 3.960 0.001 0.000 0.307 277 G C 0.381 175.326 174.900 0.075 0.000 1.226 277 G CA 0.882 46.018 45.100 0.061 0.000 0.997 277 G HN 0.604 nan 8.290 nan 0.000 0.551 278 D N 0.771 121.215 120.400 0.074 0.000 2.162 278 D HA 0.257 4.897 4.640 0.001 0.000 0.203 278 D C 2.790 179.150 176.300 0.101 0.000 0.967 278 D CA 1.922 55.965 54.000 0.072 0.000 0.840 278 D CB -0.751 40.085 40.800 0.061 0.000 0.972 278 D HN 0.727 nan 8.370 nan 0.000 0.482 279 A N 0.945 123.853 122.820 0.147 0.000 1.902 279 A HA -0.205 4.115 4.320 0.001 0.000 0.217 279 A C 2.176 179.942 177.584 0.305 0.000 1.181 279 A CA 1.629 53.806 52.037 0.234 0.000 0.623 279 A CB -0.487 18.688 19.000 0.292 0.000 0.818 279 A HN 0.140 nan 8.150 nan 0.000 0.443 280 R N -1.213 119.448 120.500 0.267 0.000 2.075 280 R HA -0.166 4.175 4.340 0.001 0.000 0.232 280 R C 2.302 178.668 176.300 0.110 0.000 1.126 280 R CA 1.720 57.988 56.100 0.281 0.000 0.963 280 R CB -0.251 30.181 30.300 0.220 0.000 0.858 280 R HN 0.458 nan 8.270 nan 0.000 0.435 281 Q N 0.876 120.719 119.800 0.070 0.000 2.079 281 Q HA -0.173 4.167 4.340 0.001 0.000 0.200 281 Q C 1.853 177.825 176.000 -0.046 0.000 0.974 281 Q CA 2.040 57.852 55.803 0.015 0.000 0.840 281 Q CB -0.082 28.672 28.738 0.025 0.000 0.898 281 Q HN 0.186 nan 8.270 nan 0.000 0.430 282 K N -0.138 120.239 120.400 -0.040 0.000 2.057 282 K HA -0.084 4.236 4.320 0.001 0.000 0.207 282 K C 1.744 178.190 176.600 -0.256 0.000 1.049 282 K CA 1.575 57.805 56.287 -0.095 0.000 0.931 282 K CB -0.562 31.927 32.500 -0.019 0.000 0.714 282 K HN 0.148 nan 8.250 nan 0.000 0.440 283 A N 1.100 123.688 122.820 -0.386 0.000 1.858 283 A HA -0.097 4.223 4.320 0.001 0.000 0.216 283 A C 2.267 179.469 177.584 -0.637 0.000 1.190 283 A CA 1.738 53.190 52.037 -0.974 0.000 0.617 283 A CB -0.864 17.320 19.000 -1.361 0.000 0.827 283 A HN 0.343 nan 8.150 nan 0.000 0.443 284 L N -0.728 120.304 121.223 -0.318 0.000 2.042 284 L HA -0.256 4.085 4.340 0.001 0.000 0.210 284 L C 2.629 179.397 176.870 -0.170 0.000 1.076 284 L CA 1.971 56.710 54.840 -0.169 0.000 0.749 284 L CB -0.446 41.591 42.059 -0.035 0.000 0.893 284 L HN 0.395 nan 8.230 nan 0.000 0.432 285 K N -0.409 119.881 120.400 -0.183 0.000 2.097 285 K HA -0.154 4.167 4.320 0.001 0.000 0.205 285 K C 1.721 178.132 176.600 -0.315 0.000 1.050 285 K CA 1.334 57.508 56.287 -0.188 0.000 0.938 285 K CB -0.167 32.249 32.500 -0.141 0.000 0.718 285 K HN 0.208 nan 8.250 nan 0.000 0.442 286 D N 1.156 121.287 120.400 -0.449 0.000 2.123 286 D HA -0.146 4.494 4.640 0.001 0.000 0.196 286 D C 1.854 177.648 176.300 -0.843 0.000 0.992 286 D CA 1.032 54.544 54.000 -0.812 0.000 0.833 286 D CB -0.127 40.157 40.800 -0.861 0.000 0.954 286 D HN 0.102 nan 8.370 nan 0.000 0.455 287 L N -0.161 120.822 121.223 -0.400 0.000 2.056 287 L HA -0.125 4.215 4.340 0.001 0.000 0.207 287 L C 2.340 179.182 176.870 -0.048 0.000 1.078 287 L CA 0.400 55.202 54.840 -0.063 0.000 0.749 287 L CB -0.253 41.786 42.059 -0.033 0.000 0.901 287 L HN 0.079 nan 8.230 nan 0.000 0.433 288 L N 0.113 121.250 121.223 -0.143 0.000 2.056 288 L HA -0.216 4.125 4.340 0.001 0.000 0.207 288 L C 2.544 179.327 176.870 -0.145 0.000 1.078 288 L CA 1.759 56.495 54.840 -0.174 0.000 0.749 288 L CB -0.513 41.425 42.059 -0.202 0.000 0.901 288 L HN 0.112 nan 8.230 nan 0.000 0.433 289 K N -1.273 119.014 120.400 -0.188 0.000 2.009 289 K HA -0.241 4.079 4.320 0.001 0.000 0.210 289 K C 2.051 178.655 176.600 0.006 0.000 1.049 289 K CA 2.028 58.223 56.287 -0.154 0.000 0.929 289 K CB -0.408 31.918 32.500 -0.290 0.000 0.714 289 K HN 0.367 nan 8.250 nan 0.000 0.440 290 W N 0.690 121.972 121.300 -0.030 0.000 2.342 290 W HA -0.141 4.519 4.660 0.001 0.000 0.297 290 W C 2.063 178.577 176.519 -0.009 0.000 1.213 290 W CA 0.470 57.806 57.345 -0.015 0.000 1.251 290 W CB -0.991 28.468 29.460 -0.003 0.000 1.136 290 W HN -0.030 nan 8.180 nan 0.000 0.526 291 V N 0.569 120.598 119.914 0.193 0.000 2.307 291 V HA -0.283 3.837 4.120 0.001 0.000 0.245 291 V C 2.307 178.453 176.094 0.087 0.000 1.045 291 V CA 1.573 63.946 62.300 0.123 0.000 1.024 291 V CB -0.931 30.899 31.823 0.011 0.000 0.651 291 V HN 0.053 nan 8.190 nan 0.000 0.449 292 L N -0.382 120.854 121.223 0.022 0.000 2.141 292 L HA -0.123 4.218 4.340 0.001 0.000 0.209 292 L C 2.328 179.219 176.870 0.034 0.000 1.094 292 L CA 1.409 56.250 54.840 0.002 0.000 0.763 292 L CB -0.606 41.422 42.059 -0.051 0.000 0.908 292 L HN 0.378 nan 8.230 nan 0.000 0.437 293 E N 0.072 120.310 120.200 0.063 0.000 2.482 293 E HA -0.008 4.343 4.350 0.001 0.000 0.196 293 E C 1.462 178.102 176.600 0.066 0.000 1.047 293 E CA 0.510 56.952 56.400 0.070 0.000 0.869 293 E CB 0.059 29.824 29.700 0.108 0.000 0.836 293 E HN 0.562 nan 8.360 nan 0.000 0.520 294 G N 1.323 110.169 108.800 0.077 0.000 2.162 294 G HA2 -0.352 3.609 3.960 0.001 0.000 0.260 294 G HA3 -0.352 3.609 3.960 0.001 0.000 0.260 294 G C 1.114 176.040 174.900 0.043 0.000 0.976 294 G CA 0.688 45.824 45.100 0.060 0.000 0.655 294 G HN 0.192 nan 8.290 nan 0.000 0.533 295 K N -0.824 119.609 120.400 0.054 0.000 2.288 295 K HA 0.361 4.681 4.320 0.001 0.000 0.201 295 K C 1.149 177.726 176.600 -0.038 0.000 1.048 295 K CA 1.171 57.444 56.287 -0.023 0.000 0.956 295 K CB 0.234 32.685 32.500 -0.081 0.000 0.746 295 K HN 0.660 nan 8.250 nan 0.000 0.461 296 I N 1.320 121.925 120.570 0.059 0.000 2.439 296 I HA 0.238 4.409 4.170 0.001 0.000 0.285 296 I C -0.455 175.751 176.117 0.148 0.000 1.021 296 I CA -0.578 60.775 61.300 0.088 0.000 1.091 296 I CB 1.949 40.035 38.000 0.144 0.000 1.242 296 I HN 0.124 nan 8.210 nan 0.000 0.439 297 Q N 5.526 125.391 119.800 0.108 0.000 2.222 297 Q HA 0.459 4.800 4.340 0.001 0.000 0.252 297 Q C -1.414 174.707 176.000 0.202 0.000 0.926 297 Q CA -0.651 55.214 55.803 0.104 0.000 0.899 297 Q CB 2.305 31.039 28.738 -0.007 0.000 1.250 297 Q HN 0.550 nan 8.270 nan 0.000 0.441 298 Y N -1.184 119.181 120.300 0.108 0.000 2.524 298 Y HA 0.784 5.335 4.550 0.001 0.000 0.344 298 Y C -0.916 175.050 175.900 0.110 0.000 1.012 298 Y CA -1.276 56.888 58.100 0.106 0.000 1.068 298 Y CB 1.576 40.073 38.460 0.061 0.000 1.249 298 Y HN 0.393 nan 8.280 nan 0.000 0.468 299 K N 1.345 121.835 120.400 0.149 0.000 2.501 299 K HA 0.438 4.758 4.320 0.001 0.000 0.252 299 K C -1.762 174.883 176.600 0.075 0.000 0.934 299 K CA -0.533 55.758 56.287 0.007 0.000 0.797 299 K CB 2.228 34.605 32.500 -0.204 0.000 1.270 299 K HN 0.901 nan 8.250 nan 0.000 0.431 300 E N 1.756 121.999 120.200 0.071 0.000 2.256 300 E HA 0.208 4.559 4.350 0.001 0.000 0.267 300 E C -1.744 174.908 176.600 0.088 0.000 0.892 300 E CA -0.907 55.542 56.400 0.081 0.000 0.775 300 E CB 1.932 31.672 29.700 0.067 0.000 1.207 300 E HN 0.405 nan 8.360 nan 0.000 0.420 301 Y N 3.877 124.160 120.300 -0.028 0.000 2.587 301 Y HA 0.269 4.819 4.550 0.001 0.000 0.328 301 Y C -0.979 174.914 175.900 -0.012 0.000 0.980 301 Y CA -0.860 57.220 58.100 -0.032 0.000 1.272 301 Y CB 0.347 38.779 38.460 -0.047 0.000 1.094 301 Y HN 0.368 nan 8.280 nan 0.000 0.503 302 I N 7.378 127.837 120.570 -0.185 0.000 2.395 302 I HA 0.252 4.422 4.170 0.001 0.000 0.289 302 I C -0.000 175.997 176.117 -0.199 0.000 1.023 302 I CA -0.417 60.821 61.300 -0.103 0.000 1.350 302 I CB 0.903 38.883 38.000 -0.035 0.000 1.409 302 I HN 0.558 nan 8.210 nan 0.000 0.507 303 I N 5.226 125.748 120.570 -0.081 0.000 2.474 303 I HA 0.286 4.456 4.170 0.001 0.000 0.294 303 I C 0.233 176.336 176.117 -0.022 0.000 1.005 303 I CA -0.655 60.598 61.300 -0.079 0.000 1.113 303 I CB 2.137 40.120 38.000 -0.028 0.000 1.289 303 I HN 0.539 nan 8.210 nan 0.000 0.436 304 E N 3.602 123.788 120.200 -0.023 0.000 2.197 304 E HA 0.622 4.973 4.350 0.001 0.000 0.281 304 E C -0.340 176.274 176.600 0.022 0.000 0.995 304 E CA -0.210 56.193 56.400 0.005 0.000 0.808 304 E CB 1.510 31.210 29.700 -0.000 0.000 1.093 304 E HN 0.834 nan 8.360 nan 0.000 0.394 305 G N 2.931 111.762 108.800 0.051 0.000 3.225 305 G HA2 -0.248 3.713 3.960 0.001 0.000 0.686 305 G HA3 -0.248 3.713 3.960 0.001 0.000 0.686 305 G C -0.296 174.692 174.900 0.147 0.000 1.105 305 G CA -0.409 44.749 45.100 0.096 0.000 0.831 305 G HN 0.589 nan 8.290 nan 0.000 0.578 306 F N 2.048 122.040 119.950 0.070 0.000 2.234 306 F HA -0.051 4.476 4.527 0.001 0.000 0.299 306 F C 2.656 178.672 175.800 0.360 0.000 1.087 306 F CA 2.170 60.259 58.000 0.149 0.000 1.340 306 F CB 0.229 39.298 39.000 0.115 0.000 1.031 306 F HN 0.692 nan 8.300 nan 0.000 0.500 307 E N -0.078 120.312 120.200 0.316 0.000 2.267 307 E HA -0.261 4.089 4.350 0.001 0.000 0.197 307 E C 0.688 177.431 176.600 0.237 0.000 0.998 307 E CA 1.405 58.014 56.400 0.349 0.000 0.830 307 E CB -1.015 28.827 29.700 0.237 0.000 0.751 307 E HN 0.495 nan 8.360 nan 0.000 0.491 308 N N 0.265 119.000 118.700 0.058 0.000 2.314 308 N HA 0.073 4.813 4.740 0.001 0.000 0.200 308 N C 1.389 176.745 175.510 -0.256 0.000 1.135 308 N CA 0.142 53.147 53.050 -0.075 0.000 0.835 308 N CB 0.099 38.564 38.487 -0.036 0.000 0.989 308 N HN 0.290 nan 8.380 nan 0.000 0.478 309 M N 1.131 120.467 119.600 -0.439 0.000 2.156 309 M HA 0.021 4.502 4.480 0.001 0.000 0.264 309 M C -1.034 174.772 176.300 -0.823 0.000 1.067 309 M CA 1.427 56.305 55.300 -0.702 0.000 1.131 309 M CB -0.566 31.491 32.600 -0.906 0.000 1.368 309 M HN -0.114 nan 8.290 nan 0.000 0.416 310 P HA -0.105 nan 4.420 nan 0.000 0.215 310 P C 0.959 177.982 177.300 -0.462 0.000 1.153 310 P CA 2.049 64.570 63.100 -0.966 0.000 0.853 310 P CB -0.205 30.559 31.700 -1.560 0.000 0.788 311 A N -0.110 122.494 122.820 -0.361 0.000 1.930 311 A HA -0.064 4.256 4.320 0.001 0.000 0.217 311 A C 2.307 179.810 177.584 -0.134 0.000 1.175 311 A CA 1.878 53.802 52.037 -0.190 0.000 0.627 311 A CB -1.588 17.330 19.000 -0.137 0.000 0.815 311 A HN 0.174 nan 8.150 nan 0.000 0.443 312 A N -0.677 122.053 122.820 -0.150 0.000 1.873 312 A HA -0.147 4.173 4.320 0.001 0.000 0.218 312 A C 2.051 179.609 177.584 -0.042 0.000 1.193 312 A CA 1.891 53.874 52.037 -0.090 0.000 0.629 312 A CB -0.854 18.057 19.000 -0.148 0.000 0.826 312 A HN 0.717 nan 8.150 nan 0.000 0.447 313 F N 0.209 120.014 119.950 -0.242 0.000 2.095 313 F HA -0.162 4.365 4.527 0.001 0.000 0.298 313 F C 2.310 178.070 175.800 -0.068 0.000 1.104 313 F CA 2.016 59.940 58.000 -0.126 0.000 1.232 313 F CB -0.463 38.523 39.000 -0.023 0.000 0.987 313 F HN 0.175 nan 8.300 nan 0.000 0.475 314 M N -0.374 119.106 119.600 -0.199 0.000 2.175 314 M HA -0.066 4.415 4.480 0.001 0.000 0.264 314 M C 2.444 178.616 176.300 -0.215 0.000 1.063 314 M CA 1.574 56.712 55.300 -0.270 0.000 1.119 314 M CB -1.119 31.395 32.600 -0.144 0.000 1.377 314 M HN 0.289 nan 8.290 nan 0.000 0.415 315 G N 0.181 108.885 108.800 -0.160 0.000 2.422 315 G HA2 -0.199 3.762 3.960 0.001 0.000 0.218 315 G HA3 -0.199 3.762 3.960 0.001 0.000 0.218 315 G C 1.539 176.339 174.900 -0.167 0.000 1.140 315 G CA 0.458 45.465 45.100 -0.155 0.000 0.775 315 G HN 0.328 nan 8.290 nan 0.000 0.545 316 M N 0.364 119.879 119.600 -0.142 0.000 2.077 316 M HA 0.066 4.547 4.480 0.001 0.000 0.261 316 M C 2.493 178.726 176.300 -0.112 0.000 1.070 316 M CA 1.360 56.593 55.300 -0.111 0.000 1.125 316 M CB -0.646 31.934 32.600 -0.034 0.000 1.339 316 M HN 0.228 nan 8.290 nan 0.000 0.409 317 L N 0.361 121.480 121.223 -0.172 0.000 2.083 317 L HA -0.190 4.151 4.340 0.001 0.000 0.209 317 L C 1.937 178.818 176.870 0.018 0.000 1.083 317 L CA 1.156 55.940 54.840 -0.094 0.000 0.752 317 L CB -0.593 41.354 42.059 -0.186 0.000 0.899 317 L HN 0.276 nan 8.230 nan 0.000 0.433 318 K N 0.434 120.770 120.400 -0.106 0.000 2.551 318 K HA 0.132 4.452 4.320 0.001 0.000 0.204 318 K C 1.101 177.625 176.600 -0.127 0.000 1.033 318 K CA 0.604 56.780 56.287 -0.184 0.000 1.187 318 K CB 0.133 32.428 32.500 -0.341 0.000 0.900 318 K HN 0.386 nan 8.250 nan 0.000 0.499 319 G N 2.332 111.079 108.800 -0.089 0.000 2.187 319 G HA2 -0.313 3.647 3.960 0.001 0.000 0.261 319 G HA3 -0.313 3.647 3.960 0.001 0.000 0.261 319 G C 0.427 175.244 174.900 -0.139 0.000 1.000 319 G CA 0.861 45.908 45.100 -0.088 0.000 0.718 319 G HN 0.351 nan 8.290 nan 0.000 0.519 320 D N 0.368 120.661 120.400 -0.179 0.000 2.116 320 D HA -0.057 4.583 4.640 0.001 0.000 0.193 320 D C 1.296 177.414 176.300 -0.305 0.000 0.998 320 D CA 1.532 55.401 54.000 -0.218 0.000 0.836 320 D CB -0.158 40.506 40.800 -0.227 0.000 0.951 320 D HN 0.789 nan 8.370 nan 0.000 0.449 321 N N -0.086 118.368 118.700 -0.409 0.000 2.473 321 N HA 0.371 5.112 4.740 0.001 0.000 0.291 321 N C -0.956 174.331 175.510 -0.372 0.000 1.083 321 N CA -0.761 51.895 53.050 -0.657 0.000 0.951 321 N CB 1.819 39.676 38.487 -1.051 0.000 1.164 321 N HN -0.052 nan 8.380 nan 0.000 0.480 322 L N 1.860 122.899 121.223 -0.306 0.000 2.255 322 L HA 0.685 5.026 4.340 0.001 0.000 0.289 322 L C 0.360 177.138 176.870 -0.153 0.000 1.046 322 L CA 0.550 55.261 54.840 -0.215 0.000 0.816 322 L CB -0.390 41.531 42.059 -0.230 0.000 1.197 322 L HN 0.801 nan 8.230 nan 0.000 0.427 323 G N 3.350 112.074 108.800 -0.126 0.000 2.355 323 G HA2 0.009 3.969 3.960 0.001 0.000 0.619 323 G HA3 0.009 3.969 3.960 0.001 0.000 0.619 323 G C -1.506 173.410 174.900 0.026 0.000 1.337 323 G CA -0.752 44.322 45.100 -0.043 0.000 0.993 323 G HN 0.782 nan 8.290 nan 0.000 0.599 324 K N 0.247 120.687 120.400 0.067 0.000 2.322 324 K HA 0.608 4.928 4.320 0.001 0.000 0.283 324 K C 0.441 177.102 176.600 0.102 0.000 1.042 324 K CA 0.185 56.520 56.287 0.080 0.000 0.958 324 K CB 0.475 33.028 32.500 0.088 0.000 0.984 324 K HN 0.532 nan 8.250 nan 0.000 0.473 325 T N 5.996 120.607 114.554 0.095 0.000 2.729 325 T HA 0.349 4.700 4.350 0.001 0.000 0.296 325 T C -0.298 174.452 174.700 0.083 0.000 0.928 325 T CA -0.378 61.794 62.100 0.121 0.000 1.045 325 T CB 0.039 68.961 68.868 0.089 0.000 0.902 325 T HN 0.319 nan 8.240 nan 0.000 0.500 326 I N 3.843 124.464 120.570 0.084 0.000 2.545 326 I HA 0.407 4.578 4.170 0.001 0.000 0.292 326 I C -0.188 175.974 176.117 0.075 0.000 1.040 326 I CA -1.067 60.276 61.300 0.071 0.000 1.068 326 I CB 1.982 40.014 38.000 0.053 0.000 1.251 326 I HN 0.275 nan 8.210 nan 0.000 0.424 327 V N 5.942 125.898 119.914 0.069 0.000 2.370 327 V HA 0.330 4.451 4.120 0.001 0.000 0.283 327 V C 0.379 176.556 176.094 0.138 0.000 1.023 327 V CA -0.890 61.442 62.300 0.053 0.000 0.857 327 V CB 1.813 33.610 31.823 -0.043 0.000 0.985 327 V HN 0.578 nan 8.190 nan 0.000 0.443 328 K N 3.672 124.146 120.400 0.124 0.000 2.248 328 K HA 0.740 5.060 4.320 0.001 0.000 0.281 328 K C -0.275 176.311 176.600 -0.022 0.000 1.054 328 K CA 0.155 56.476 56.287 0.058 0.000 0.903 328 K CB 1.106 33.666 32.500 0.101 0.000 1.077 328 K HN 0.943 nan 8.250 nan 0.000 0.474 329 A N 0.000 122.753 122.820 -0.112 0.000 2.254 329 A HA 0.000 4.321 4.320 0.001 0.000 0.244 329 A CA 0.000 51.983 52.037 -0.089 0.000 0.836 329 A CB 0.000 18.957 19.000 -0.072 0.000 0.831 329 A HN 0.000 nan 8.150 nan 0.000 0.486