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 2vd8_1_A DATA FIRST_RESID 3 DATA SEQUENCE EAPFYRDTWV EVDLDAIYNN VTHIXEFIPS DVEIFAVVXG NAYGHDYVPV DATA SEQUENCE AXIALEAGAT RLAVAFLDEA LVLRRAGITA PILVLGPSPP RDINVAAEND DATA SEQUENCE VALTVFQXEW VDEAIXLWDG SSTMXYHINF DSGMGRIGIR ERXELXGFLX DATA SEQUENCE SLEGAPFLEL EGVYTHFATA DEVETSYFDX QYNTFLEQLS WLXEFGVDPX DATA SEQUENCE FVHTANSAAT LRFQGITFNA VRIGIAMYGL SPSVEIRPFL PFXLEPALSL DATA SEQUENCE HTXVAHIKQV IXGDGISYNV TYRTXTEEWI ATVAIGYADG WLRRLQGFEV DATA SEQUENCE LVNGXRVPIV GRVTMDQFMI HLPCEVPLGT XVTLIGRQGD EYISATEVAE DATA SEQUENCE YSGTINYEII TTISFRVPRI FIRNGXVVEV INYLNDI 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 3 E HA 0.000 nan 4.350 nan 0.000 0.291 3 E C 0.000 176.627 176.600 0.044 0.000 1.382 3 E CA 0.000 56.428 56.400 0.048 0.000 0.976 3 E CB 0.000 29.716 29.700 0.027 0.000 0.812 4 A N 3.815 126.674 122.820 0.066 0.000 2.511 4 A HA 0.380 4.703 4.320 0.005 0.000 0.242 4 A C -1.868 175.748 177.584 0.053 0.000 1.069 4 A CA -0.662 51.414 52.037 0.065 0.000 0.763 4 A CB -0.281 18.766 19.000 0.079 0.000 1.001 4 A HN 0.221 nan 8.150 nan 0.000 0.498 5 P HA 0.477 nan 4.420 nan 0.000 0.274 5 P C -0.935 176.211 177.300 -0.257 0.000 1.231 5 P CA 0.173 63.131 63.100 -0.235 0.000 0.790 5 P CB 0.555 32.108 31.700 -0.246 0.000 0.951 6 F N -0.862 118.697 119.950 -0.652 0.000 2.631 6 F HA 0.529 5.059 4.527 0.004 0.000 0.308 6 F C -0.882 174.497 175.800 -0.702 0.000 1.097 6 F CA -1.123 56.544 58.000 -0.556 0.000 0.952 6 F CB 1.047 39.909 39.000 -0.230 0.000 1.307 6 F HN 0.152 nan 8.300 nan 0.000 0.450 7 Y N 0.870 121.239 120.300 0.116 0.000 2.719 7 Y HA 0.439 4.992 4.550 0.006 0.000 0.251 7 Y C 0.212 176.154 175.900 0.070 0.000 1.159 7 Y CA -0.562 57.540 58.100 0.003 0.000 1.166 7 Y CB 0.753 39.215 38.460 0.004 0.000 1.219 7 Y HN 0.647 nan 8.280 nan 0.000 0.551 8 R N 0.282 120.945 120.500 0.270 0.000 2.621 8 R HA 0.285 4.628 4.340 0.005 0.000 0.284 8 R C -1.358 175.132 176.300 0.316 0.000 0.998 8 R CA -0.586 55.649 56.100 0.226 0.000 0.895 8 R CB 1.100 31.512 30.300 0.187 0.000 1.195 8 R HN -0.035 nan 8.270 nan 0.000 0.450 9 D N 2.766 123.312 120.400 0.242 0.000 2.994 9 D HA 0.160 4.803 4.640 0.005 0.000 0.240 9 D C -0.951 175.627 176.300 0.463 0.000 1.195 9 D CA 0.512 54.715 54.000 0.339 0.000 0.957 9 D CB 0.829 41.753 40.800 0.207 0.000 1.105 9 D HN 0.350 nan 8.370 nan 0.000 0.477 10 T N 0.924 115.742 114.554 0.440 0.000 2.937 10 T HA 0.533 4.886 4.350 0.005 0.000 0.297 10 T C -0.856 173.997 174.700 0.254 0.000 0.991 10 T CA -0.874 61.379 62.100 0.255 0.000 0.990 10 T CB 1.126 70.026 68.868 0.054 0.000 0.991 10 T HN 0.327 nan 8.240 nan 0.000 0.440 11 W N 1.634 122.838 121.300 -0.161 0.000 3.248 11 W HA 0.748 5.410 4.660 0.004 0.000 0.311 11 W C -2.277 174.117 176.519 -0.209 0.000 1.258 11 W CA -1.175 56.005 57.345 -0.275 0.000 1.191 11 W CB 0.533 29.755 29.460 -0.397 0.000 1.389 11 W HN 0.397 nan 8.180 nan 0.000 0.561 12 V N 2.552 122.354 119.914 -0.188 0.000 2.481 12 V HA 0.323 4.446 4.120 0.005 0.000 0.286 12 V C -0.205 175.809 176.094 -0.134 0.000 1.042 12 V CA -0.602 61.535 62.300 -0.272 0.000 0.928 12 V CB 1.351 33.004 31.823 -0.283 0.000 0.986 12 V HN 0.608 nan 8.190 nan 0.000 0.462 13 E N 2.800 122.934 120.200 -0.111 0.000 2.158 13 E HA 0.528 4.881 4.350 0.005 0.000 0.271 13 E C -1.392 175.136 176.600 -0.119 0.000 0.911 13 E CA -0.522 55.863 56.400 -0.024 0.000 0.767 13 E CB 2.292 32.096 29.700 0.173 0.000 1.120 13 E HN 0.438 nan 8.360 nan 0.000 0.405 14 V N 3.206 122.994 119.914 -0.210 0.000 2.357 14 V HA 0.097 4.220 4.120 0.005 0.000 0.284 14 V C -0.339 175.802 176.094 0.078 0.000 1.018 14 V CA -0.775 61.496 62.300 -0.047 0.000 0.841 14 V CB 1.496 33.293 31.823 -0.044 0.000 0.991 14 V HN 0.621 nan 8.190 nan 0.000 0.437 15 D N 4.399 124.877 120.400 0.129 0.000 2.393 15 D HA 0.256 4.899 4.640 0.005 0.000 0.232 15 D C 0.998 177.391 176.300 0.154 0.000 1.192 15 D CA -0.077 54.000 54.000 0.127 0.000 0.882 15 D CB 1.203 42.067 40.800 0.107 0.000 1.038 15 D HN 0.445 nan 8.370 nan 0.000 0.499 16 L N 2.561 123.886 121.223 0.169 0.000 2.191 16 L HA -0.130 4.213 4.340 0.005 0.000 0.212 16 L C 1.475 178.417 176.870 0.120 0.000 1.103 16 L CA 0.668 55.605 54.840 0.161 0.000 0.769 16 L CB -0.078 42.074 42.059 0.156 0.000 0.908 16 L HN 0.296 nan 8.230 nan 0.000 0.438 17 D N 0.447 120.895 120.400 0.081 0.000 2.117 17 D HA -0.167 4.476 4.640 0.005 0.000 0.197 17 D C 2.265 178.620 176.300 0.092 0.000 0.987 17 D CA 1.473 55.505 54.000 0.055 0.000 0.829 17 D CB -0.043 40.769 40.800 0.021 0.000 0.961 17 D HN 0.308 nan 8.370 nan 0.000 0.460 18 A N 0.602 123.475 122.820 0.087 0.000 1.877 18 A HA -0.142 4.181 4.320 0.005 0.000 0.216 18 A C 2.349 179.962 177.584 0.049 0.000 1.186 18 A CA 0.996 53.079 52.037 0.076 0.000 0.620 18 A CB -0.731 18.324 19.000 0.091 0.000 0.822 18 A HN 0.203 nan 8.150 nan 0.000 0.443 19 I N -2.110 118.492 120.570 0.054 0.000 2.179 19 I HA -0.283 3.890 4.170 0.005 0.000 0.242 19 I C 2.500 178.598 176.117 -0.032 0.000 1.088 19 I CA 1.966 63.252 61.300 -0.024 0.000 1.357 19 I CB -0.583 37.406 38.000 -0.019 0.000 1.051 19 I HN 0.530 nan 8.210 nan 0.000 0.409 20 Y N 2.467 122.718 120.300 -0.082 0.000 2.114 20 Y HA -0.326 4.227 4.550 0.005 0.000 0.282 20 Y C 2.482 178.278 175.900 -0.174 0.000 1.165 20 Y CA 1.991 60.029 58.100 -0.104 0.000 1.148 20 Y CB -0.230 38.187 38.460 -0.072 0.000 0.972 20 Y HN 0.209 nan 8.280 nan 0.000 0.504 21 N N 0.448 119.157 118.700 0.015 0.000 2.142 21 N HA -0.183 4.560 4.740 0.005 0.000 0.186 21 N C 1.369 176.575 175.510 -0.506 0.000 1.023 21 N CA 1.415 54.297 53.050 -0.282 0.000 0.852 21 N CB -0.644 37.762 38.487 -0.135 0.000 0.998 21 N HN 0.457 nan 8.380 nan 0.000 0.424 22 N N 0.724 119.310 118.700 -0.190 0.000 2.084 22 N HA -0.086 4.657 4.740 0.005 0.000 0.190 22 N C 1.890 177.324 175.510 -0.125 0.000 1.030 22 N CA 0.700 53.709 53.050 -0.068 0.000 0.849 22 N CB -0.589 37.877 38.487 -0.034 0.000 1.012 22 N HN 0.040 nan 8.380 nan 0.000 0.423 23 V N 1.246 121.036 119.914 -0.207 0.000 2.295 23 V HA -0.203 3.920 4.120 0.005 0.000 0.246 23 V C 2.291 178.241 176.094 -0.241 0.000 1.049 23 V CA 1.780 63.955 62.300 -0.209 0.000 1.024 23 V CB -1.014 30.660 31.823 -0.248 0.000 0.648 23 V HN 0.336 nan 8.190 nan 0.000 0.447 24 T N -0.866 113.455 114.554 -0.387 0.000 2.684 24 T HA -0.258 4.095 4.350 0.005 0.000 0.267 24 T C 1.684 176.248 174.700 -0.228 0.000 1.036 24 T CA 2.247 64.130 62.100 -0.361 0.000 1.148 24 T CB -0.420 68.183 68.868 -0.442 0.000 0.863 24 T HN 0.689 nan 8.240 nan 0.000 0.436 25 H N -0.051 118.877 119.070 -0.237 0.000 2.387 25 H HA 0.115 4.674 4.556 0.005 0.000 0.299 25 H C 1.146 176.245 175.328 -0.382 0.000 1.090 25 H CA 0.066 55.833 56.048 -0.469 0.000 1.332 25 H CB -0.158 29.119 29.762 -0.808 0.000 1.386 25 H HN 0.290 nan 8.280 nan 0.000 0.516 29 F N 3.025 122.969 119.950 -0.010 0.000 2.335 29 F HA 0.258 4.788 4.527 0.005 0.000 0.296 29 F C 1.025 176.864 175.800 0.066 0.000 1.091 29 F CA 0.312 58.345 58.000 0.056 0.000 1.399 29 F CB 0.536 39.647 39.000 0.185 0.000 1.067 29 F HN -0.101 nan 8.300 nan 0.000 0.520 30 I N -0.444 120.219 120.570 0.156 0.000 2.834 30 I HA 0.429 4.602 4.170 0.005 0.000 0.305 30 I C -2.320 173.799 176.117 0.004 0.000 1.008 30 I CA -2.314 59.023 61.300 0.062 0.000 1.273 30 I CB -0.060 38.041 38.000 0.169 0.000 1.432 30 I HN -0.188 nan 8.210 nan 0.000 0.557 31 P HA 0.024 nan 4.420 nan 0.000 0.268 31 P C 0.620 177.932 177.300 0.020 0.000 1.208 31 P CA -0.113 62.984 63.100 -0.005 0.000 0.777 31 P CB 0.604 32.305 31.700 0.001 0.000 0.875 32 S N 0.055 115.763 115.700 0.012 0.000 2.447 32 S HA -0.152 4.321 4.470 0.005 0.000 0.233 32 S C 0.978 175.597 174.600 0.031 0.000 1.006 32 S CA 1.181 59.392 58.200 0.018 0.000 0.957 32 S CB -0.734 62.471 63.200 0.009 0.000 0.773 32 S HN 0.599 nan 8.310 nan 0.000 0.507 33 D N 0.885 121.309 120.400 0.041 0.000 2.358 33 D HA 0.198 4.841 4.640 0.005 0.000 0.224 33 D C -0.155 176.199 176.300 0.089 0.000 1.123 33 D CA -0.359 53.677 54.000 0.059 0.000 0.833 33 D CB -0.094 40.740 40.800 0.057 0.000 0.946 33 D HN 0.292 nan 8.370 nan 0.000 0.505 34 V N 0.779 120.745 119.914 0.088 0.000 2.417 34 V HA 0.257 4.380 4.120 0.005 0.000 0.291 34 V C 0.327 176.490 176.094 0.114 0.000 1.024 34 V CA -0.852 61.519 62.300 0.118 0.000 0.861 34 V CB 1.878 33.772 31.823 0.119 0.000 0.985 34 V HN 0.025 nan 8.190 nan 0.000 0.436 35 E N 3.859 124.143 120.200 0.140 0.000 2.314 35 E HA 0.572 4.925 4.350 0.005 0.000 0.262 35 E C -0.972 175.687 176.600 0.099 0.000 1.093 35 E CA -0.636 55.823 56.400 0.099 0.000 0.908 35 E CB 1.966 31.731 29.700 0.108 0.000 1.091 35 E HN 0.502 nan 8.360 nan 0.000 0.425 36 I N 2.055 122.651 120.570 0.043 0.000 2.389 36 I HA 0.223 4.396 4.170 0.005 0.000 0.288 36 I C -0.830 175.306 176.117 0.031 0.000 0.999 36 I CA -0.627 60.720 61.300 0.077 0.000 1.129 36 I CB 0.733 38.757 38.000 0.039 0.000 1.288 36 I HN 0.304 nan 8.210 nan 0.000 0.444 37 F N 4.744 124.696 119.950 0.003 0.000 2.445 37 F HA 0.409 4.939 4.527 0.005 0.000 0.359 37 F C 0.902 176.681 175.800 -0.036 0.000 1.101 37 F CA -0.353 57.632 58.000 -0.026 0.000 1.177 37 F CB 1.026 39.989 39.000 -0.062 0.000 1.110 37 F HN 0.451 nan 8.300 nan 0.000 0.522 38 A N 4.312 127.204 122.820 0.119 0.000 2.347 38 A HA 0.527 4.850 4.320 0.005 0.000 0.287 38 A C -0.471 177.154 177.584 0.068 0.000 1.199 38 A CA -0.547 51.502 52.037 0.022 0.000 0.851 38 A CB -0.096 18.882 19.000 -0.037 0.000 1.118 38 A HN 0.546 nan 8.150 nan 0.000 0.525 39 V N 5.285 125.226 119.914 0.045 0.000 2.389 39 V HA 0.368 4.491 4.120 0.005 0.000 0.264 39 V C 0.570 176.783 176.094 0.198 0.000 1.049 39 V CA -0.017 62.359 62.300 0.126 0.000 0.932 39 V CB 0.308 32.225 31.823 0.157 0.000 1.011 39 V HN 0.822 nan 8.190 nan 0.000 0.475 43 N N 0.292 118.733 118.700 -0.431 0.000 2.725 43 N HA -0.039 4.704 4.740 0.005 0.000 0.251 43 N C 1.028 176.236 175.510 -0.503 0.000 1.031 43 N CA 1.930 54.312 53.050 -1.113 0.000 0.720 43 N CB -1.125 37.067 38.487 -0.492 0.000 0.930 43 N HN 2.129 nan 8.380 nan 0.000 0.543 44 A N 0.259 122.933 122.820 -0.242 0.000 2.687 44 A HA -0.220 4.103 4.320 0.005 0.000 0.299 44 A C 0.650 178.263 177.584 0.047 0.000 1.497 44 A CA 1.308 53.419 52.037 0.123 0.000 0.751 44 A CB -2.397 16.711 19.000 0.180 0.000 1.048 44 A HN 1.349 nan 8.150 nan 0.000 0.464 45 Y N -2.974 117.185 120.300 -0.234 0.000 3.305 45 Y HA -0.135 4.418 4.550 0.005 0.000 0.212 45 Y C 1.970 177.794 175.900 -0.126 0.000 1.248 45 Y CA 1.872 59.793 58.100 -0.298 0.000 1.359 45 Y CB -1.820 36.164 38.460 -0.793 0.000 1.407 45 Y HN 2.366 nan 8.280 nan 0.000 0.572 46 G N -1.707 107.110 108.800 0.029 0.000 2.179 46 G HA2 -0.412 3.551 3.960 0.005 0.000 0.260 46 G HA3 -0.412 3.551 3.960 0.005 0.000 0.260 46 G C 0.585 175.436 174.900 -0.082 0.000 0.977 46 G CA 0.668 45.743 45.100 -0.041 0.000 0.641 46 G HN 0.634 nan 8.290 nan 0.000 0.533 47 H N 0.516 119.529 119.070 -0.096 0.000 2.563 47 H HA 0.431 4.990 4.556 0.005 0.000 0.264 47 H C 0.224 175.638 175.328 0.143 0.000 0.957 47 H CA 0.476 56.542 56.048 0.030 0.000 1.173 47 H CB 0.532 30.381 29.762 0.145 0.000 1.420 47 H HN 0.440 nan 8.280 nan 0.000 0.551 48 D N -2.340 118.136 120.400 0.127 0.000 8.574 48 D HA -0.153 4.490 4.640 0.005 0.000 0.257 48 D C 0.005 176.376 176.300 0.117 0.000 2.384 48 D CA -0.028 54.030 54.000 0.097 0.000 2.283 48 D CB -1.075 39.861 40.800 0.226 0.000 0.875 48 D HN 0.040 nan 8.370 nan 0.000 0.573 49 Y N 0.912 121.312 120.300 0.167 0.000 2.030 49 Y HA -0.294 4.259 4.550 0.005 0.000 0.272 49 Y C 2.484 178.428 175.900 0.073 0.000 1.185 49 Y CA 1.929 60.102 58.100 0.122 0.000 1.120 49 Y CB -0.576 37.940 38.460 0.094 0.000 0.955 49 Y HN 0.475 nan 8.280 nan 0.000 0.495 50 V N -0.087 119.961 119.914 0.223 0.000 2.283 50 V HA -0.168 3.955 4.120 0.005 0.000 0.243 50 V C -0.398 175.684 176.094 -0.021 0.000 1.039 50 V CA 1.830 64.180 62.300 0.085 0.000 1.016 50 V CB -1.771 30.086 31.823 0.057 0.000 0.650 50 V HN 0.278 nan 8.190 nan 0.000 0.449 51 P HA -0.106 nan 4.420 nan 0.000 0.216 51 P C 1.900 179.158 177.300 -0.070 0.000 1.150 51 P CA 1.258 64.200 63.100 -0.264 0.000 0.837 51 P CB -0.101 31.095 31.700 -0.840 0.000 0.786 52 V N -0.105 119.829 119.914 0.033 0.000 2.295 52 V HA -0.169 3.954 4.120 0.005 0.000 0.246 52 V C 1.633 177.745 176.094 0.030 0.000 1.049 52 V CA 1.465 63.811 62.300 0.075 0.000 1.024 52 V CB -1.651 30.269 31.823 0.161 0.000 0.648 52 V HN 0.147 nan 8.190 nan 0.000 0.447 56 A N 1.104 123.906 122.820 -0.030 0.000 1.902 56 A HA -0.048 4.275 4.320 0.005 0.000 0.217 56 A C 2.036 179.569 177.584 -0.084 0.000 1.181 56 A CA 2.073 54.057 52.037 -0.088 0.000 0.623 56 A CB -0.785 18.157 19.000 -0.096 0.000 0.818 56 A HN 0.440 nan 8.150 nan 0.000 0.443 57 L N -0.862 120.334 121.223 -0.046 0.000 2.046 57 L HA -0.198 4.145 4.340 0.005 0.000 0.208 57 L C 2.655 179.506 176.870 -0.033 0.000 1.077 57 L CA 1.775 56.590 54.840 -0.041 0.000 0.747 57 L CB -0.528 41.516 42.059 -0.025 0.000 0.896 57 L HN 0.570 nan 8.230 nan 0.000 0.432 58 E N 0.537 120.740 120.200 0.006 0.000 2.118 58 E HA -0.247 4.106 4.350 0.005 0.000 0.195 58 E C 2.063 178.674 176.600 0.019 0.000 0.992 58 E CA 1.204 57.641 56.400 0.062 0.000 0.804 58 E CB 0.021 29.811 29.700 0.151 0.000 0.741 58 E HN 0.479 nan 8.360 nan 0.000 0.458 59 A N -0.403 122.317 122.820 -0.168 0.000 2.206 59 A HA 0.165 4.488 4.320 0.005 0.000 0.211 59 A C 1.670 179.050 177.584 -0.340 0.000 1.158 59 A CA 1.153 52.835 52.037 -0.592 0.000 0.761 59 A CB -0.111 18.382 19.000 -0.845 0.000 0.801 59 A HN 0.487 nan 8.150 nan 0.000 0.473 60 G N -2.625 106.069 108.800 -0.177 0.000 2.205 60 G HA2 0.207 4.170 3.960 0.005 0.000 0.180 60 G HA3 0.207 4.170 3.960 0.005 0.000 0.180 60 G C 0.382 175.226 174.900 -0.094 0.000 1.004 60 G CA 0.028 45.057 45.100 -0.118 0.000 0.670 60 G HN 1.411 nan 8.290 nan 0.000 0.496 61 A N 0.483 123.243 122.820 -0.101 0.000 2.445 61 A HA 0.651 4.974 4.320 0.005 0.000 0.242 61 A C 1.501 179.038 177.584 -0.078 0.000 1.075 61 A CA 1.604 53.595 52.037 -0.078 0.000 0.777 61 A CB 0.358 19.313 19.000 -0.074 0.000 1.013 61 A HN 1.410 nan 8.150 nan 0.000 0.493 62 T N -0.952 113.544 114.554 -0.097 0.000 2.975 62 T HA 0.353 4.706 4.350 0.005 0.000 0.257 62 T C 0.623 175.229 174.700 -0.156 0.000 1.003 62 T CA -0.038 61.995 62.100 -0.113 0.000 0.932 62 T CB 0.058 68.859 68.868 -0.112 0.000 1.087 62 T HN 0.696 nan 8.240 nan 0.000 0.512 63 R N -0.109 120.273 120.500 -0.196 0.000 2.799 63 R HA 0.790 5.133 4.340 0.005 0.000 0.270 63 R C -1.624 174.630 176.300 -0.077 0.000 1.010 63 R CA -0.901 55.054 56.100 -0.242 0.000 0.916 63 R CB 1.897 31.796 30.300 -0.669 0.000 1.228 63 R HN 0.094 nan 8.270 nan 0.000 0.469 64 L N 0.480 121.718 121.223 0.025 0.000 2.354 64 L HA 0.889 5.232 4.340 0.005 0.000 0.264 64 L C -0.735 176.262 176.870 0.213 0.000 1.008 64 L CA -1.035 53.875 54.840 0.117 0.000 0.819 64 L CB 2.219 44.320 42.059 0.070 0.000 1.339 64 L HN 0.734 nan 8.230 nan 0.000 0.420 65 A N 1.312 124.239 122.820 0.178 0.000 2.449 65 A HA 0.896 5.219 4.320 0.005 0.000 0.302 65 A C -0.876 176.764 177.584 0.093 0.000 1.048 65 A CA -0.548 51.548 52.037 0.100 0.000 0.708 65 A CB 2.025 21.016 19.000 -0.015 0.000 1.274 65 A HN 0.571 nan 8.150 nan 0.000 0.410 66 V N -1.918 118.031 119.914 0.058 0.000 3.156 66 V HA 0.920 5.043 4.120 0.005 0.000 0.311 66 V C 0.787 176.913 176.094 0.053 0.000 1.208 66 V CA -0.011 62.331 62.300 0.069 0.000 1.063 66 V CB 1.149 32.976 31.823 0.007 0.000 1.098 66 V HN 1.618 nan 8.190 nan 0.000 0.452 67 A N 0.380 123.237 122.820 0.062 0.000 1.943 67 A HA 0.653 4.976 4.320 0.005 0.000 0.213 67 A C 0.620 178.368 177.584 0.273 0.000 1.181 67 A CA 1.485 53.621 52.037 0.166 0.000 0.653 67 A CB -0.342 18.828 19.000 0.282 0.000 0.833 67 A HN 1.606 nan 8.150 nan 0.000 0.451 68 F N -5.508 114.491 119.950 0.082 0.000 2.711 68 F HA 0.589 5.119 4.527 0.005 0.000 0.313 68 F C 0.138 175.977 175.800 0.064 0.000 1.141 68 F CA -1.160 56.885 58.000 0.075 0.000 0.941 68 F CB 0.554 39.598 39.000 0.073 0.000 1.349 68 F HN -0.105 nan 8.300 nan 0.000 0.464 69 L N 1.607 122.985 121.223 0.258 0.000 2.079 69 L HA -0.047 4.296 4.340 0.005 0.000 0.210 69 L C 1.376 178.259 176.870 0.022 0.000 1.081 69 L CA 2.234 57.149 54.840 0.125 0.000 0.752 69 L CB -1.171 40.993 42.059 0.175 0.000 0.896 69 L HN 0.794 nan 8.230 nan 0.000 0.433 70 D N -0.567 119.882 120.400 0.081 0.000 2.149 70 D HA -0.215 4.428 4.640 0.005 0.000 0.198 70 D C 1.995 178.140 176.300 -0.260 0.000 0.990 70 D CA 1.610 55.600 54.000 -0.017 0.000 0.839 70 D CB -0.082 40.823 40.800 0.175 0.000 0.948 70 D HN 0.535 nan 8.370 nan 0.000 0.460 71 E N 0.356 120.232 120.200 -0.540 0.000 2.110 71 E HA -0.132 4.221 4.350 0.005 0.000 0.193 71 E C 2.178 178.540 176.600 -0.396 0.000 0.988 71 E CA 0.900 56.919 56.400 -0.635 0.000 0.804 71 E CB -0.118 29.215 29.700 -0.612 0.000 0.745 71 E HN 0.295 nan 8.360 nan 0.000 0.458 72 A N 1.324 124.013 122.820 -0.218 0.000 1.933 72 A HA -0.137 4.186 4.320 0.005 0.000 0.218 72 A C 2.186 179.715 177.584 -0.091 0.000 1.175 72 A CA 0.953 52.928 52.037 -0.104 0.000 0.628 72 A CB -0.533 18.447 19.000 -0.033 0.000 0.814 72 A HN 0.125 nan 8.150 nan 0.000 0.444 73 L N -0.560 120.607 121.223 -0.094 0.000 2.141 73 L HA -0.124 4.219 4.340 0.005 0.000 0.209 73 L C 2.455 179.275 176.870 -0.083 0.000 1.094 73 L CA 0.699 55.504 54.840 -0.059 0.000 0.763 73 L CB -0.620 41.421 42.059 -0.029 0.000 0.908 73 L HN 0.228 nan 8.230 nan 0.000 0.437 74 V N 0.483 120.300 119.914 -0.163 0.000 2.287 74 V HA -0.316 3.807 4.120 0.005 0.000 0.248 74 V C 2.446 178.486 176.094 -0.091 0.000 1.053 74 V CA 1.825 64.027 62.300 -0.163 0.000 1.027 74 V CB -0.417 31.190 31.823 -0.359 0.000 0.646 74 V HN 0.352 nan 8.190 nan 0.000 0.447 75 L N -0.859 120.306 121.223 -0.096 0.000 2.017 75 L HA -0.136 4.207 4.340 0.005 0.000 0.208 75 L C 2.873 179.735 176.870 -0.014 0.000 1.073 75 L CA 1.422 56.245 54.840 -0.029 0.000 0.745 75 L CB -0.679 41.372 42.059 -0.014 0.000 0.894 75 L HN 0.205 nan 8.230 nan 0.000 0.432 76 R N 0.337 120.826 120.500 -0.018 0.000 2.081 76 R HA -0.118 4.225 4.340 0.005 0.000 0.235 76 R C 2.281 178.581 176.300 -0.000 0.000 1.131 76 R CA 1.241 57.339 56.100 -0.004 0.000 0.960 76 R CB -0.548 29.753 30.300 0.002 0.000 0.856 76 R HN 0.415 nan 8.270 nan 0.000 0.436 77 R N 0.146 120.643 120.500 -0.005 0.000 2.189 77 R HA 0.009 4.352 4.340 0.005 0.000 0.223 77 R C 1.801 178.107 176.300 0.009 0.000 1.092 77 R CA 1.018 57.120 56.100 0.004 0.000 0.989 77 R CB -0.110 30.192 30.300 0.003 0.000 0.876 77 R HN 0.129 nan 8.270 nan 0.000 0.457 78 A N 0.048 122.872 122.820 0.008 0.000 2.238 78 A HA 0.208 4.531 4.320 0.005 0.000 0.208 78 A C 1.358 178.946 177.584 0.008 0.000 1.177 78 A CA 0.757 52.801 52.037 0.012 0.000 0.804 78 A CB -0.031 18.979 19.000 0.016 0.000 0.823 78 A HN 0.427 nan 8.150 nan 0.000 0.482 79 G N -0.904 107.900 108.800 0.007 0.000 2.157 79 G HA2 -0.221 3.742 3.960 0.005 0.000 0.248 79 G HA3 -0.221 3.742 3.960 0.005 0.000 0.248 79 G C 0.118 175.020 174.900 0.004 0.000 0.979 79 G CA 0.160 45.264 45.100 0.006 0.000 0.650 79 G HN 0.457 nan 8.290 nan 0.000 0.529 80 I N 1.842 122.414 120.570 0.004 0.000 2.533 80 I HA 0.309 4.482 4.170 0.005 0.000 0.284 80 I C 1.794 177.912 176.117 0.002 0.000 1.109 80 I CA 0.968 62.269 61.300 0.002 0.000 1.412 80 I CB 1.266 39.269 38.000 0.005 0.000 1.396 80 I HN 0.273 nan 8.210 nan 0.000 0.543 81 T N 1.890 116.443 114.554 -0.002 0.000 3.044 81 T HA 0.377 4.730 4.350 0.005 0.000 0.260 81 T C 0.698 175.392 174.700 -0.010 0.000 1.019 81 T CA -0.194 61.904 62.100 -0.002 0.000 0.921 81 T CB 0.247 69.114 68.868 -0.003 0.000 1.053 81 T HN 0.568 nan 8.240 nan 0.000 0.533 82 A N 2.966 125.777 122.820 -0.016 0.000 2.466 82 A HA 0.533 4.856 4.320 0.005 0.000 0.238 82 A C -2.290 175.277 177.584 -0.030 0.000 1.074 82 A CA -1.096 50.922 52.037 -0.032 0.000 0.774 82 A CB -0.448 18.530 19.000 -0.037 0.000 1.015 82 A HN 0.284 nan 8.150 nan 0.000 0.498 83 P HA 0.287 nan 4.420 nan 0.000 0.266 83 P C -0.864 176.431 177.300 -0.007 0.000 1.195 83 P CA 0.560 63.638 63.100 -0.037 0.000 0.768 83 P CB 0.303 31.949 31.700 -0.090 0.000 0.838 84 I N 2.578 123.167 120.570 0.031 0.000 2.533 84 I HA 0.352 4.525 4.170 0.005 0.000 0.290 84 I C -0.717 175.440 176.117 0.066 0.000 1.056 84 I CA -0.999 60.334 61.300 0.055 0.000 1.057 84 I CB 1.954 39.977 38.000 0.039 0.000 1.240 84 I HN 0.128 nan 8.210 nan 0.000 0.423 85 L N 7.709 128.975 121.223 0.070 0.000 2.333 85 L HA 0.558 4.901 4.340 0.005 0.000 0.280 85 L C -0.703 176.153 176.870 -0.022 0.000 1.004 85 L CA -0.471 54.361 54.840 -0.014 0.000 0.820 85 L CB 1.807 43.771 42.059 -0.158 0.000 1.247 85 L HN 0.314 nan 8.230 nan 0.000 0.416 86 V N 7.112 127.031 119.914 0.008 0.000 2.455 86 V HA 0.114 4.237 4.120 0.005 0.000 0.273 86 V C 1.251 177.350 176.094 0.008 0.000 1.045 86 V CA 0.007 62.326 62.300 0.032 0.000 0.976 86 V CB 0.957 32.834 31.823 0.091 0.000 0.993 86 V HN 0.840 nan 8.190 nan 0.000 0.475 87 L N 4.083 125.297 121.223 -0.015 0.000 2.249 87 L HA 0.249 4.592 4.340 0.005 0.000 0.207 87 L C 1.721 178.619 176.870 0.045 0.000 1.090 87 L CA 0.884 55.698 54.840 -0.043 0.000 0.802 87 L CB -0.294 41.691 42.059 -0.124 0.000 0.947 87 L HN 0.788 nan 8.230 nan 0.000 0.453 88 G N 0.124 108.970 108.800 0.076 0.000 2.621 88 G HA2 0.328 4.291 3.960 0.005 0.000 0.271 88 G HA3 0.328 4.291 3.960 0.005 0.000 0.271 88 G C -2.463 172.513 174.900 0.126 0.000 1.236 88 G CA -0.765 44.392 45.100 0.094 0.000 0.958 88 G HN -0.094 nan 8.290 nan 0.000 0.512 89 P HA 0.315 nan 4.420 nan 0.000 0.276 89 P C -0.757 176.654 177.300 0.185 0.000 1.244 89 P CA -0.276 62.940 63.100 0.194 0.000 0.801 89 P CB 1.520 33.353 31.700 0.221 0.000 1.006 90 S N 1.432 117.258 115.700 0.210 0.000 2.548 90 S HA 0.582 5.055 4.470 0.005 0.000 0.286 90 S C -2.617 172.241 174.600 0.430 0.000 1.098 90 S CA -1.236 57.133 58.200 0.282 0.000 0.930 90 S CB 1.660 65.041 63.200 0.302 0.000 1.070 90 S HN 0.432 nan 8.310 nan 0.000 0.480 91 P HA 0.297 nan 4.420 nan 0.000 0.278 91 P C -2.361 175.077 177.300 0.229 0.000 1.238 91 P CA -1.510 61.742 63.100 0.252 0.000 0.794 91 P CB 0.243 32.011 31.700 0.114 0.000 0.955 92 P HA -0.144 nan 4.420 nan 0.000 0.219 92 P C 1.393 178.508 177.300 -0.309 0.000 1.146 92 P CA 1.476 64.114 63.100 -0.770 0.000 0.808 92 P CB -0.245 30.888 31.700 -0.945 0.000 0.779 93 R N -0.419 120.006 120.500 -0.124 0.000 2.303 93 R HA -0.108 4.235 4.340 0.005 0.000 0.225 93 R C 0.711 177.031 176.300 0.033 0.000 1.114 93 R CA 1.375 57.449 56.100 -0.044 0.000 1.007 93 R CB -1.110 29.178 30.300 -0.019 0.000 0.861 93 R HN 0.095 nan 8.270 nan 0.000 0.471 94 D N 0.858 121.322 120.400 0.106 0.000 2.355 94 D HA -0.012 4.631 4.640 0.005 0.000 0.218 94 D C 1.637 178.067 176.300 0.216 0.000 1.004 94 D CA 0.144 54.253 54.000 0.180 0.000 0.880 94 D CB 0.011 40.968 40.800 0.261 0.000 0.911 94 D HN 0.179 nan 8.370 nan 0.000 0.528 95 I N 1.247 121.938 120.570 0.202 0.000 2.127 95 I HA -0.269 3.904 4.170 0.005 0.000 0.241 95 I C 1.283 177.544 176.117 0.240 0.000 1.075 95 I CA 1.480 62.949 61.300 0.283 0.000 1.334 95 I CB -0.130 37.995 38.000 0.207 0.000 1.040 95 I HN -0.015 nan 8.210 nan 0.000 0.405 96 N N 0.440 119.237 118.700 0.161 0.000 2.216 96 N HA -0.088 4.655 4.740 0.005 0.000 0.183 96 N C 1.897 177.480 175.510 0.122 0.000 1.017 96 N CA 1.134 54.267 53.050 0.138 0.000 0.861 96 N CB -0.278 38.251 38.487 0.069 0.000 0.986 96 N HN 0.273 nan 8.380 nan 0.000 0.428 97 V N 1.917 121.897 119.914 0.111 0.000 2.358 97 V HA -0.146 3.977 4.120 0.005 0.000 0.246 97 V C 2.542 178.706 176.094 0.117 0.000 1.047 97 V CA 1.694 64.053 62.300 0.098 0.000 1.035 97 V CB -0.896 30.980 31.823 0.087 0.000 0.658 97 V HN 0.254 nan 8.190 nan 0.000 0.452 98 A N 0.140 123.052 122.820 0.154 0.000 1.902 98 A HA -0.145 4.178 4.320 0.005 0.000 0.217 98 A C 2.449 180.128 177.584 0.158 0.000 1.181 98 A CA 2.180 54.315 52.037 0.162 0.000 0.623 98 A CB -0.851 18.275 19.000 0.210 0.000 0.818 98 A HN 0.564 nan 8.150 nan 0.000 0.443 99 A N -0.343 122.587 122.820 0.183 0.000 1.883 99 A HA -0.234 4.089 4.320 0.005 0.000 0.217 99 A C 2.052 179.714 177.584 0.131 0.000 1.186 99 A CA 1.946 54.089 52.037 0.178 0.000 0.624 99 A CB -0.650 18.482 19.000 0.219 0.000 0.822 99 A HN 0.682 nan 8.150 nan 0.000 0.444 100 E N -0.180 120.087 120.200 0.112 0.000 2.153 100 E HA -0.175 4.178 4.350 0.005 0.000 0.194 100 E C 0.880 177.521 176.600 0.069 0.000 0.988 100 E CA 1.230 57.679 56.400 0.081 0.000 0.811 100 E CB -0.117 29.622 29.700 0.064 0.000 0.746 100 E HN 0.621 nan 8.360 nan 0.000 0.466 101 N N 0.966 119.710 118.700 0.074 0.000 2.268 101 N HA -0.041 4.702 4.740 0.005 0.000 0.204 101 N C -0.541 175.007 175.510 0.062 0.000 1.124 101 N CA 0.435 53.520 53.050 0.059 0.000 0.838 101 N CB 0.503 39.023 38.487 0.054 0.000 0.994 101 N HN 0.133 nan 8.380 nan 0.000 0.489 102 D N 0.558 121.004 120.400 0.077 0.000 2.708 102 D HA -0.156 4.487 4.640 0.005 0.000 0.236 102 D C -1.107 175.239 176.300 0.077 0.000 1.146 102 D CA 0.422 54.468 54.000 0.075 0.000 0.662 102 D CB -1.120 39.712 40.800 0.053 0.000 1.059 102 D HN -0.069 nan 8.370 nan 0.000 0.428 103 V N 0.332 120.303 119.914 0.096 0.000 2.398 103 V HA 0.786 4.909 4.120 0.005 0.000 0.286 103 V C 0.898 177.073 176.094 0.135 0.000 1.026 103 V CA -0.465 61.894 62.300 0.098 0.000 0.868 103 V CB 1.574 33.451 31.823 0.089 0.000 0.982 103 V HN 0.418 nan 8.190 nan 0.000 0.443 104 A N 6.181 129.083 122.820 0.137 0.000 2.327 104 A HA 0.797 5.120 4.320 0.005 0.000 0.283 104 A C -0.477 177.204 177.584 0.162 0.000 1.127 104 A CA -0.339 51.812 52.037 0.189 0.000 0.810 104 A CB 0.334 19.479 19.000 0.241 0.000 1.066 104 A HN 0.803 nan 8.150 nan 0.000 0.492 105 L N 1.046 122.387 121.223 0.196 0.000 2.330 105 L HA 0.428 4.771 4.340 0.005 0.000 0.271 105 L C 0.299 177.263 176.870 0.156 0.000 1.013 105 L CA -0.743 54.179 54.840 0.136 0.000 0.816 105 L CB 1.887 44.000 42.059 0.089 0.000 1.287 105 L HN 0.633 nan 8.230 nan 0.000 0.435 106 T N 1.899 116.528 114.554 0.124 0.000 2.779 106 T HA 0.364 4.717 4.350 0.005 0.000 0.296 106 T C -0.180 174.534 174.700 0.024 0.000 0.938 106 T CA -0.130 62.081 62.100 0.186 0.000 1.119 106 T CB 0.634 69.629 68.868 0.212 0.000 0.891 106 T HN 0.221 nan 8.240 nan 0.000 0.526 107 V N 5.455 125.384 119.914 0.026 0.000 2.638 107 V HA 0.584 4.707 4.120 0.005 0.000 0.306 107 V C -0.284 175.688 176.094 -0.204 0.000 1.052 107 V CA -0.768 61.332 62.300 -0.333 0.000 0.885 107 V CB 1.446 32.914 31.823 -0.591 0.000 0.999 107 V HN 0.991 nan 8.190 nan 0.000 0.424 108 F N 1.805 121.353 119.950 -0.670 0.000 3.110 108 F HA 0.559 5.089 4.527 0.005 0.000 0.342 108 F C -0.096 175.131 175.800 -0.954 0.000 1.251 108 F CA -0.418 56.961 58.000 -1.035 0.000 0.987 108 F CB -0.115 38.516 39.000 -0.616 0.000 1.472 108 F HN 0.406 nan 8.300 nan 0.000 0.501 112 W N 2.158 123.393 121.300 -0.108 0.000 2.355 112 W HA -0.156 4.507 4.660 0.005 0.000 0.309 112 W C 1.751 178.246 176.519 -0.041 0.000 1.206 112 W CA 2.266 59.556 57.345 -0.093 0.000 1.284 112 W CB -0.045 29.314 29.460 -0.169 0.000 1.145 112 W HN -0.041 nan 8.180 nan 0.000 0.502 113 V N 1.004 121.125 119.914 0.345 0.000 2.287 113 V HA -0.347 3.776 4.120 0.005 0.000 0.248 113 V C 2.034 178.139 176.094 0.019 0.000 1.053 113 V CA 2.368 64.777 62.300 0.181 0.000 1.027 113 V CB -1.075 30.785 31.823 0.062 0.000 0.646 113 V HN 0.113 nan 8.190 nan 0.000 0.447 114 D N -0.213 120.192 120.400 0.007 0.000 2.133 114 D HA -0.166 4.477 4.640 0.005 0.000 0.195 114 D C 2.248 178.520 176.300 -0.048 0.000 0.997 114 D CA 1.258 55.248 54.000 -0.017 0.000 0.840 114 D CB -0.207 40.585 40.800 -0.014 0.000 0.947 114 D HN 0.434 nan 8.370 nan 0.000 0.452 115 E N 0.551 120.682 120.200 -0.114 0.000 2.107 115 E HA -0.023 4.330 4.350 0.005 0.000 0.191 115 E C 2.139 178.609 176.600 -0.218 0.000 0.982 115 E CA 0.675 56.971 56.400 -0.173 0.000 0.809 115 E CB -0.321 29.235 29.700 -0.241 0.000 0.756 115 E HN 0.220 nan 8.360 nan 0.000 0.459 116 A N 1.529 124.153 122.820 -0.327 0.000 1.933 116 A HA -0.107 4.216 4.320 0.005 0.000 0.218 116 A C 1.702 179.324 177.584 0.063 0.000 1.175 116 A CA 0.524 52.409 52.037 -0.252 0.000 0.628 116 A CB -0.584 18.220 19.000 -0.326 0.000 0.814 116 A HN 0.137 nan 8.150 nan 0.000 0.444 120 W N 4.682 125.809 121.300 -0.289 0.000 2.257 120 W HA 0.080 4.743 4.660 0.005 0.000 0.337 120 W C 1.214 177.555 176.519 -0.297 0.000 1.321 120 W CA 0.366 57.436 57.345 -0.458 0.000 1.267 120 W CB 0.634 29.532 29.460 -0.937 0.000 1.187 120 W HN 0.261 nan 8.180 nan 0.000 0.565 121 D N 2.636 122.696 120.400 -0.567 0.000 2.363 121 D HA 0.071 4.714 4.640 0.005 0.000 0.226 121 D C 1.672 177.405 176.300 -0.946 0.000 1.020 121 D CA 0.756 54.411 54.000 -0.576 0.000 0.892 121 D CB -0.332 40.276 40.800 -0.319 0.000 0.900 121 D HN 0.748 nan 8.370 nan 0.000 0.531 122 G N -1.093 106.468 108.800 -2.065 0.000 2.176 122 G HA2 -0.308 3.655 3.960 0.005 0.000 0.253 122 G HA3 -0.308 3.655 3.960 0.005 0.000 0.253 122 G C 1.140 175.214 174.900 -1.376 0.000 0.979 122 G CA 0.454 44.286 45.100 -2.114 0.000 0.641 122 G HN 0.422 nan 8.290 nan 0.000 0.530 123 S N -0.841 114.385 115.700 -0.790 0.000 2.784 123 S HA 0.331 4.804 4.470 0.005 0.000 0.266 123 S C 0.952 175.700 174.600 0.247 0.000 1.079 123 S CA 0.625 58.775 58.200 -0.084 0.000 0.989 123 S CB 0.520 63.660 63.200 -0.100 0.000 0.926 123 S HN 0.534 nan 8.310 nan 0.000 0.497 124 S N 2.955 118.813 115.700 0.262 0.000 2.552 124 S HA 0.245 4.718 4.470 0.005 0.000 0.289 124 S C -0.088 174.824 174.600 0.519 0.000 1.304 124 S CA 0.356 58.768 58.200 0.354 0.000 1.063 124 S CB 0.538 63.909 63.200 0.284 0.000 0.848 124 S HN 0.316 nan 8.310 nan 0.000 0.499 125 T N 4.585 119.346 114.554 0.345 0.000 2.758 125 T HA 0.430 4.783 4.350 0.005 0.000 0.285 125 T C -0.054 174.811 174.700 0.275 0.000 0.981 125 T CA -0.385 61.902 62.100 0.310 0.000 0.965 125 T CB 0.796 69.796 68.868 0.220 0.000 0.927 125 T HN 0.511 nan 8.240 nan 0.000 0.448 129 H N 2.649 121.884 119.070 0.275 0.000 2.495 129 H HA 0.580 5.139 4.556 0.005 0.000 0.348 129 H C -0.723 174.797 175.328 0.320 0.000 1.113 129 H CA -1.005 55.212 56.048 0.282 0.000 1.195 129 H CB 2.458 32.484 29.762 0.441 0.000 1.521 129 H HN 0.593 nan 8.280 nan 0.000 0.509 130 I N 2.938 123.676 120.570 0.280 0.000 2.416 130 I HA -0.055 4.118 4.170 0.005 0.000 0.288 130 I C 0.669 176.593 176.117 -0.322 0.000 1.051 130 I CA -0.119 61.193 61.300 0.020 0.000 1.375 130 I CB 0.325 38.268 38.000 -0.095 0.000 1.407 130 I HN 0.433 nan 8.210 nan 0.000 0.516 131 N N 7.262 125.624 118.700 -0.563 0.000 2.422 131 N HA 0.298 5.041 4.740 0.005 0.000 0.266 131 N C -1.368 173.709 175.510 -0.722 0.000 1.007 131 N CA -0.185 52.245 53.050 -1.032 0.000 0.941 131 N CB 0.723 38.572 38.487 -1.063 0.000 1.115 131 N HN 0.296 nan 8.380 nan 0.000 0.492 132 F N 1.307 120.999 119.950 -0.430 0.000 2.415 132 F HA 0.149 4.679 4.527 0.005 0.000 0.348 132 F C 0.771 176.409 175.800 -0.271 0.000 1.119 132 F CA -0.985 56.889 58.000 -0.210 0.000 1.069 132 F CB 1.130 40.122 39.000 -0.013 0.000 1.124 132 F HN 0.362 nan 8.300 nan 0.000 0.472 133 D N 2.243 122.649 120.400 0.011 0.000 2.393 133 D HA 0.049 4.692 4.640 0.005 0.000 0.232 133 D C 0.591 176.896 176.300 0.008 0.000 1.192 133 D CA -0.046 53.926 54.000 -0.047 0.000 0.882 133 D CB 0.926 41.697 40.800 -0.048 0.000 1.038 133 D HN 0.463 nan 8.370 nan 0.000 0.499 134 S N 1.975 117.643 115.700 -0.053 0.000 2.597 134 S HA 0.393 4.866 4.470 0.005 0.000 0.224 134 S C 1.303 175.870 174.600 -0.055 0.000 0.955 134 S CA 0.090 58.248 58.200 -0.071 0.000 0.933 134 S CB 0.444 63.569 63.200 -0.124 0.000 0.788 134 S HN 0.641 nan 8.310 nan 0.000 0.488 135 G N 0.782 109.591 108.800 0.015 0.000 2.559 135 G HA2 -0.177 3.786 3.960 0.005 0.000 0.202 135 G HA3 -0.177 3.786 3.960 0.005 0.000 0.202 135 G C 0.470 175.512 174.900 0.237 0.000 0.992 135 G CA 0.133 45.307 45.100 0.123 0.000 0.764 135 G HN 0.326 nan 8.290 nan 0.000 0.525 136 M N 1.420 121.096 119.600 0.127 0.000 2.319 136 M HA 0.376 4.859 4.480 0.005 0.000 0.265 136 M C 2.026 178.369 176.300 0.072 0.000 1.068 136 M CA 2.308 57.676 55.300 0.113 0.000 1.118 136 M CB -0.317 32.342 32.600 0.097 0.000 1.395 136 M HN 1.471 nan 8.290 nan 0.000 0.435 137 G N 0.321 109.150 108.800 0.048 0.000 2.153 137 G HA2 -0.366 3.597 3.960 0.005 0.000 0.252 137 G HA3 -0.366 3.597 3.960 0.005 0.000 0.252 137 G C 0.932 175.836 174.900 0.006 0.000 0.994 137 G CA 0.900 46.020 45.100 0.034 0.000 0.698 137 G HN 0.571 nan 8.290 nan 0.000 0.521 138 R N -0.075 120.412 120.500 -0.022 0.000 1.986 138 R HA 0.630 4.973 4.340 0.005 0.000 0.208 138 R C 1.533 177.781 176.300 -0.087 0.000 1.376 138 R CA 1.003 57.079 56.100 -0.039 0.000 1.075 138 R CB 0.066 30.346 30.300 -0.034 0.000 0.925 138 R HN 0.828 nan 8.270 nan 0.000 0.475 139 I N -2.831 117.616 120.570 -0.206 0.000 3.206 139 I HA 0.789 4.962 4.170 0.005 0.000 0.313 139 I C -0.503 175.217 176.117 -0.662 0.000 1.103 139 I CA -0.682 60.353 61.300 -0.440 0.000 0.985 139 I CB 2.323 39.983 38.000 -0.568 0.000 1.240 139 I HN 0.534 nan 8.210 nan 0.000 0.464 140 G N 1.829 109.910 108.800 -1.198 0.000 2.570 140 G HA2 0.015 3.978 3.960 0.005 0.000 0.686 140 G HA3 0.015 3.978 3.960 0.005 0.000 0.686 140 G C -1.052 173.717 174.900 -0.218 0.000 1.257 140 G CA -0.876 43.717 45.100 -0.844 0.000 0.846 140 G HN 0.820 nan 8.290 nan 0.000 0.627 141 I N 0.566 121.083 120.570 -0.088 0.000 2.588 141 I HA 0.287 4.460 4.170 0.005 0.000 0.283 141 I C 1.663 177.964 176.117 0.308 0.000 1.119 141 I CA 0.009 61.388 61.300 0.131 0.000 1.419 141 I CB 1.126 39.179 38.000 0.089 0.000 1.394 141 I HN 0.675 nan 8.210 nan 0.000 0.562 142 R N 2.837 123.507 120.500 0.284 0.000 2.369 142 R HA 0.209 4.552 4.340 0.005 0.000 0.210 142 R C -0.263 176.275 176.300 0.397 0.000 0.881 142 R CA 0.082 56.355 56.100 0.288 0.000 1.031 142 R CB 0.606 31.003 30.300 0.160 0.000 1.184 142 R HN 0.523 nan 8.270 nan 0.000 0.581 143 E N 0.736 121.103 120.200 0.278 0.000 2.343 143 E HA 0.240 4.593 4.350 0.005 0.000 0.270 143 E C -0.959 175.365 176.600 -0.459 0.000 0.895 143 E CA -0.773 55.603 56.400 -0.040 0.000 0.767 143 E CB 2.263 31.935 29.700 -0.047 0.000 1.248 143 E HN 0.013 nan 8.360 nan 0.000 0.440 150 F N 2.378 122.275 119.950 -0.087 0.000 2.095 150 F HA 0.321 4.851 4.527 0.005 0.000 0.298 150 F C 1.347 177.094 175.800 -0.089 0.000 1.104 150 F CA 0.781 58.733 58.000 -0.080 0.000 1.232 150 F CB -0.422 38.547 39.000 -0.052 0.000 0.987 150 F HN 0.054 nan 8.300 nan 0.000 0.475 154 L N 2.414 123.432 121.223 -0.341 0.000 2.265 154 L HA -0.013 4.330 4.340 0.005 0.000 0.215 154 L C 2.047 178.751 176.870 -0.276 0.000 1.117 154 L CA 1.248 55.856 54.840 -0.387 0.000 0.782 154 L CB -0.396 41.364 42.059 -0.498 0.000 0.914 154 L HN 0.383 nan 8.230 nan 0.000 0.441 155 E N -0.033 120.045 120.200 -0.204 0.000 2.160 155 E HA -0.170 4.183 4.350 0.005 0.000 0.195 155 E C 2.041 178.564 176.600 -0.129 0.000 0.991 155 E CA 1.037 57.351 56.400 -0.143 0.000 0.810 155 E CB -0.210 29.427 29.700 -0.106 0.000 0.742 155 E HN 0.547 nan 8.360 nan 0.000 0.466 156 G N -0.071 108.649 108.800 -0.134 0.000 3.088 156 G HA2 0.211 4.174 3.960 0.005 0.000 0.212 156 G HA3 0.211 4.174 3.960 0.005 0.000 0.212 156 G C 0.394 175.214 174.900 -0.135 0.000 1.173 156 G CA 0.289 45.335 45.100 -0.090 0.000 0.779 156 G HN 0.196 nan 8.290 nan 0.000 0.540 157 A N 1.119 123.748 122.820 -0.319 0.000 3.159 157 A HA 0.629 4.952 4.320 0.005 0.000 0.330 157 A C -1.310 175.791 177.584 -0.804 0.000 1.032 157 A CA -0.932 50.657 52.037 -0.746 0.000 0.841 157 A CB 1.118 19.557 19.000 -0.934 0.000 1.093 157 A HN 0.051 nan 8.150 nan 0.000 0.478 158 P HA -0.126 nan 4.420 nan 0.000 0.230 158 P C 0.959 178.095 177.300 -0.273 0.000 1.158 158 P CA 0.813 63.751 63.100 -0.271 0.000 0.769 158 P CB -0.279 31.367 31.700 -0.090 0.000 0.807 159 F N -1.511 118.186 119.950 -0.421 0.000 2.811 159 F HA 0.252 4.782 4.527 0.005 0.000 0.301 159 F C 0.668 176.376 175.800 -0.155 0.000 1.151 159 F CA -0.469 57.307 58.000 -0.374 0.000 1.412 159 F CB -1.091 37.300 39.000 -1.014 0.000 1.113 159 F HN -0.303 nan 8.300 nan 0.000 0.579 160 L N 2.082 122.999 121.223 -0.511 0.000 2.265 160 L HA 0.427 4.770 4.340 0.005 0.000 0.289 160 L C -0.569 176.393 176.870 0.153 0.000 1.033 160 L CA -0.625 54.144 54.840 -0.117 0.000 0.814 160 L CB 1.330 43.176 42.059 -0.354 0.000 1.203 160 L HN 0.009 nan 8.230 nan 0.000 0.423 161 E N 4.091 124.442 120.200 0.252 0.000 2.155 161 E HA 0.318 4.671 4.350 0.005 0.000 0.264 161 E C -1.087 175.381 176.600 -0.219 0.000 0.886 161 E CA -0.536 55.906 56.400 0.069 0.000 0.752 161 E CB 1.634 31.362 29.700 0.047 0.000 1.133 161 E HN 0.477 nan 8.360 nan 0.000 0.414 162 L N 4.298 125.244 121.223 -0.462 0.000 2.410 162 L HA 0.228 4.571 4.340 0.005 0.000 0.273 162 L C 0.823 177.446 176.870 -0.412 0.000 1.144 162 L CA 0.420 54.747 54.840 -0.856 0.000 0.863 162 L CB 0.735 42.476 42.059 -0.530 0.000 1.140 162 L HN 0.857 nan 8.230 nan 0.000 0.463 163 E N 3.197 123.145 120.200 -0.421 0.000 2.290 163 E HA 0.268 4.620 4.350 0.005 0.000 0.197 163 E C 0.408 176.802 176.600 -0.343 0.000 0.948 163 E CA 0.470 56.693 56.400 -0.295 0.000 0.895 163 E CB 0.580 30.180 29.700 -0.167 0.000 0.865 163 E HN 0.859 nan 8.360 nan 0.000 0.486 164 G N -0.467 107.994 108.800 -0.564 0.000 2.548 164 G HA2 0.466 4.429 3.960 0.005 0.000 0.301 164 G HA3 0.466 4.429 3.960 0.005 0.000 0.301 164 G C -1.739 173.162 174.900 0.002 0.000 1.349 164 G CA -0.475 44.514 45.100 -0.186 0.000 0.792 164 G HN 0.010 nan 8.290 nan 0.000 0.481 165 V N 0.428 120.460 119.914 0.197 0.000 2.851 165 V HA 0.777 4.900 4.120 0.005 0.000 0.307 165 V C -1.159 174.986 176.094 0.086 0.000 1.129 165 V CA -0.665 61.736 62.300 0.169 0.000 0.932 165 V CB 1.511 33.444 31.823 0.184 0.000 1.024 165 V HN 1.292 nan 8.190 nan 0.000 0.426 166 Y N 1.307 121.494 120.300 -0.187 0.000 2.638 166 Y HA 0.888 5.441 4.550 0.005 0.000 0.335 166 Y C -0.677 174.952 175.900 -0.451 0.000 1.155 166 Y CA -0.696 57.072 58.100 -0.553 0.000 1.046 166 Y CB 2.010 39.802 38.460 -1.113 0.000 1.303 166 Y HN 0.580 nan 8.280 nan 0.000 0.460 167 T N 0.004 114.130 114.554 -0.714 0.000 2.804 167 T HA 0.527 4.880 4.350 0.005 0.000 0.290 167 T C -2.318 172.114 174.700 -0.447 0.000 1.099 167 T CA -0.484 61.196 62.100 -0.700 0.000 1.011 167 T CB 1.321 69.581 68.868 -1.014 0.000 1.291 167 T HN 0.937 nan 8.240 nan 0.000 0.523 168 H N -0.080 118.667 119.070 -0.540 0.000 2.865 168 H HA 0.606 5.165 4.556 0.005 0.000 0.362 168 H C -1.601 173.499 175.328 -0.378 0.000 1.114 168 H CA -0.738 55.086 56.048 -0.372 0.000 1.208 168 H CB 0.643 30.341 29.762 -0.106 0.000 1.727 168 H HN 0.381 nan 8.280 nan 0.000 0.534 169 F N 2.672 122.430 119.950 -0.319 0.000 2.394 169 F HA 0.439 4.969 4.527 0.005 0.000 0.340 169 F C 1.264 176.974 175.800 -0.151 0.000 1.105 169 F CA 0.009 57.953 58.000 -0.094 0.000 1.124 169 F CB 1.607 40.695 39.000 0.146 0.000 1.145 169 F HN 0.755 nan 8.300 nan 0.000 0.505 170 A N 1.269 124.239 122.820 0.250 0.000 2.147 170 A HA 0.076 4.399 4.320 0.005 0.000 0.211 170 A C 1.368 179.027 177.584 0.124 0.000 1.160 170 A CA 1.226 53.351 52.037 0.146 0.000 0.781 170 A CB -0.538 18.548 19.000 0.143 0.000 0.842 170 A HN 0.770 nan 8.150 nan 0.000 0.475 171 T N -5.258 109.436 114.554 0.233 0.000 3.332 171 T HA 0.498 4.851 4.350 0.005 0.000 0.304 171 T C 1.149 175.965 174.700 0.192 0.000 0.971 171 T CA 0.664 62.868 62.100 0.174 0.000 0.954 171 T CB 0.118 69.092 68.868 0.176 0.000 1.175 171 T HN 0.382 nan 8.240 nan 0.000 0.519 172 A N 2.530 125.473 122.820 0.204 0.000 2.121 172 A HA 0.005 4.328 4.320 0.005 0.000 0.218 172 A C 1.881 179.504 177.584 0.064 0.000 1.154 172 A CA 1.337 53.450 52.037 0.128 0.000 0.679 172 A CB -0.483 18.586 19.000 0.115 0.000 0.795 172 A HN 0.703 nan 8.150 nan 0.000 0.458 173 D N -0.221 120.220 120.400 0.068 0.000 2.342 173 D HA 0.051 4.694 4.640 0.005 0.000 0.221 173 D C -0.071 176.257 176.300 0.047 0.000 1.101 173 D CA -0.036 53.984 54.000 0.033 0.000 0.837 173 D CB -0.247 40.582 40.800 0.048 0.000 0.938 173 D HN 0.509 nan 8.370 nan 0.000 0.508 174 E N 0.289 120.538 120.200 0.081 0.000 2.191 174 E HA 0.202 4.555 4.350 0.005 0.000 0.278 174 E C 1.500 178.179 176.600 0.131 0.000 0.972 174 E CA -0.638 55.816 56.400 0.091 0.000 0.804 174 E CB 2.848 32.598 29.700 0.083 0.000 1.110 174 E HN -0.045 nan 8.360 nan 0.000 0.394 175 V N -0.061 119.938 119.914 0.141 0.000 2.287 175 V HA -0.153 3.970 4.120 0.005 0.000 0.248 175 V C 0.971 177.130 176.094 0.108 0.000 1.053 175 V CA 1.341 63.740 62.300 0.164 0.000 1.027 175 V CB -0.311 31.597 31.823 0.141 0.000 0.646 175 V HN 0.601 nan 8.190 nan 0.000 0.447 176 E N 1.778 122.031 120.200 0.088 0.000 2.338 176 E HA 0.153 4.506 4.350 0.005 0.000 0.272 176 E C 0.673 177.335 176.600 0.105 0.000 1.029 176 E CA 0.714 57.160 56.400 0.076 0.000 0.872 176 E CB 1.483 31.220 29.700 0.061 0.000 1.015 176 E HN 0.698 nan 8.360 nan 0.000 0.417 177 T N -0.065 114.546 114.554 0.095 0.000 3.174 177 T HA 0.157 4.510 4.350 0.005 0.000 0.269 177 T C 1.320 176.091 174.700 0.118 0.000 1.017 177 T CA -0.185 61.978 62.100 0.105 0.000 0.899 177 T CB 0.287 69.176 68.868 0.035 0.000 1.077 177 T HN 0.166 nan 8.240 nan 0.000 0.552 178 S N 0.892 116.660 115.700 0.113 0.000 2.359 178 S HA -0.070 4.403 4.470 0.005 0.000 0.224 178 S C 1.396 176.067 174.600 0.119 0.000 1.035 178 S CA 1.127 59.384 58.200 0.095 0.000 1.018 178 S CB -0.546 62.710 63.200 0.093 0.000 0.876 178 S HN 0.666 nan 8.310 nan 0.000 0.448 179 Y N 0.805 121.144 120.300 0.065 0.000 2.242 179 Y HA -0.095 4.458 4.550 0.005 0.000 0.291 179 Y C 2.013 177.964 175.900 0.085 0.000 1.137 179 Y CA 1.238 59.380 58.100 0.070 0.000 1.181 179 Y CB -0.372 38.137 38.460 0.081 0.000 0.989 179 Y HN 0.290 nan 8.280 nan 0.000 0.527 180 F N 1.161 121.161 119.950 0.084 0.000 2.095 180 F HA -0.149 4.381 4.527 0.005 0.000 0.298 180 F C 1.241 176.951 175.800 -0.149 0.000 1.104 180 F CA 1.348 59.295 58.000 -0.089 0.000 1.232 180 F CB -0.675 38.135 39.000 -0.316 0.000 0.987 180 F HN -0.053 nan 8.300 nan 0.000 0.475 184 Y N 3.030 123.206 120.300 -0.207 0.000 2.128 184 Y HA -0.190 4.363 4.550 0.005 0.000 0.284 184 Y C 1.775 177.641 175.900 -0.057 0.000 1.154 184 Y CA 2.389 60.425 58.100 -0.108 0.000 1.149 184 Y CB -0.062 38.183 38.460 -0.359 0.000 0.976 184 Y HN 0.132 nan 8.280 nan 0.000 0.505 185 N N -0.519 118.120 118.700 -0.101 0.000 2.166 185 N HA -0.148 4.595 4.740 0.005 0.000 0.186 185 N C 1.756 177.110 175.510 -0.261 0.000 1.019 185 N CA 1.888 54.829 53.050 -0.182 0.000 0.856 185 N CB -0.698 37.746 38.487 -0.071 0.000 0.993 185 N HN 0.412 nan 8.380 nan 0.000 0.426 186 T N 0.719 115.139 114.554 -0.222 0.000 2.777 186 T HA -0.091 4.262 4.350 0.005 0.000 0.266 186 T C 1.594 176.070 174.700 -0.374 0.000 1.040 186 T CA 0.574 62.515 62.100 -0.265 0.000 1.141 186 T CB -0.352 68.400 68.868 -0.194 0.000 0.868 186 T HN 0.171 nan 8.240 nan 0.000 0.444 187 F N 1.545 121.213 119.950 -0.471 0.000 2.171 187 F HA 0.061 4.591 4.527 0.005 0.000 0.300 187 F C 1.848 177.278 175.800 -0.617 0.000 1.090 187 F CA 0.769 58.438 58.000 -0.552 0.000 1.293 187 F CB -0.521 38.207 39.000 -0.453 0.000 1.013 187 F HN 0.065 nan 8.300 nan 0.000 0.486 188 L N 0.016 120.854 121.223 -0.643 0.000 2.093 188 L HA -0.193 4.150 4.340 0.005 0.000 0.208 188 L C 2.561 179.040 176.870 -0.651 0.000 1.085 188 L CA 1.745 56.199 54.840 -0.642 0.000 0.755 188 L CB -0.747 41.021 42.059 -0.485 0.000 0.904 188 L HN 0.230 nan 8.230 nan 0.000 0.435 189 E N 0.128 119.947 120.200 -0.634 0.000 2.058 189 E HA -0.291 4.062 4.350 0.005 0.000 0.194 189 E C 2.090 177.905 176.600 -1.309 0.000 0.997 189 E CA 1.522 57.493 56.400 -0.715 0.000 0.801 189 E CB -0.003 29.379 29.700 -0.530 0.000 0.746 189 E HN 0.554 nan 8.360 nan 0.000 0.450 190 Q N 0.301 119.149 119.800 -1.587 0.000 2.084 190 Q HA -0.142 4.201 4.340 0.005 0.000 0.202 190 Q C 2.524 177.642 176.000 -1.470 0.000 0.978 190 Q CA 1.437 55.949 55.803 -2.151 0.000 0.844 190 Q CB -0.126 27.362 28.738 -2.083 0.000 0.898 190 Q HN 0.375 nan 8.270 nan 0.000 0.426 191 L N 0.751 121.259 121.223 -1.191 0.000 2.081 191 L HA -0.224 4.119 4.340 0.005 0.000 0.212 191 L C 2.652 179.253 176.870 -0.447 0.000 1.080 191 L CA 1.424 55.829 54.840 -0.724 0.000 0.754 191 L CB -0.685 40.949 42.059 -0.707 0.000 0.893 191 L HN 0.329 nan 8.230 nan 0.000 0.433 192 S N -1.119 114.276 115.700 -0.507 0.000 2.447 192 S HA -0.160 4.313 4.470 0.005 0.000 0.233 192 S C 1.670 176.166 174.600 -0.174 0.000 1.006 192 S CA 0.311 58.329 58.200 -0.304 0.000 0.957 192 S CB -0.413 62.618 63.200 -0.281 0.000 0.773 192 S HN 0.421 nan 8.310 nan 0.000 0.507 193 W N 1.744 122.863 121.300 -0.303 0.000 2.381 193 W HA 0.334 4.997 4.660 0.005 0.000 0.301 193 W C 1.434 177.786 176.519 -0.278 0.000 1.205 193 W CA -0.819 56.320 57.345 -0.344 0.000 1.285 193 W CB -1.467 27.910 29.460 -0.138 0.000 1.133 193 W HN 0.284 nan 8.180 nan 0.000 0.521 197 F N 1.107 121.101 119.950 0.073 0.000 2.692 197 F HA 0.345 4.875 4.527 0.005 0.000 0.303 197 F C 1.348 177.175 175.800 0.045 0.000 1.114 197 F CA 0.363 58.397 58.000 0.057 0.000 1.361 197 F CB 1.527 40.574 39.000 0.077 0.000 1.063 197 F HN 0.308 nan 8.300 nan 0.000 0.550 198 G N 1.035 109.934 108.800 0.165 0.000 2.137 198 G HA2 -0.244 3.719 3.960 0.005 0.000 0.237 198 G HA3 -0.244 3.719 3.960 0.005 0.000 0.237 198 G C -0.356 174.602 174.900 0.098 0.000 1.002 198 G CA -0.109 45.055 45.100 0.106 0.000 0.702 198 G HN 0.155 nan 8.290 nan 0.000 0.515 199 V N 0.767 120.752 119.914 0.118 0.000 2.384 199 V HA 0.493 4.616 4.120 0.005 0.000 0.287 199 V C 0.000 176.144 176.094 0.083 0.000 1.020 199 V CA -0.832 61.532 62.300 0.105 0.000 0.850 199 V CB 1.848 33.761 31.823 0.151 0.000 0.987 199 V HN 0.358 nan 8.190 nan 0.000 0.436 200 D N 7.393 127.830 120.400 0.061 0.000 2.343 200 D HA 0.308 4.951 4.640 0.005 0.000 0.255 200 D C -1.702 174.635 176.300 0.061 0.000 1.187 200 D CA -1.135 52.897 54.000 0.054 0.000 0.875 200 D CB 1.346 42.172 40.800 0.044 0.000 1.136 200 D HN 0.319 nan 8.370 nan 0.000 0.469 204 V N 5.231 125.160 119.914 0.024 0.000 2.483 204 V HA 0.588 4.711 4.120 0.005 0.000 0.295 204 V C -0.783 175.344 176.094 0.055 0.000 1.035 204 V CA -0.490 61.851 62.300 0.069 0.000 0.896 204 V CB 1.978 33.861 31.823 0.100 0.000 0.986 204 V HN 0.754 nan 8.190 nan 0.000 0.447 205 H N 0.262 119.288 119.070 -0.073 0.000 2.947 205 H HA 0.663 5.222 4.556 0.005 0.000 0.354 205 H C 0.083 175.342 175.328 -0.115 0.000 1.085 205 H CA -0.122 55.904 56.048 -0.037 0.000 1.253 205 H CB 1.972 31.723 29.762 -0.019 0.000 1.757 205 H HN 0.517 nan 8.280 nan 0.000 0.523 206 T N -0.160 114.401 114.554 0.010 0.000 3.010 206 T HA 0.456 4.809 4.350 0.005 0.000 0.253 206 T C 0.810 175.596 174.700 0.143 0.000 0.939 206 T CA 0.303 62.305 62.100 -0.164 0.000 0.910 206 T CB -0.016 68.714 68.868 -0.229 0.000 1.226 206 T HN 0.784 nan 8.240 nan 0.000 0.508 207 A N 3.161 126.204 122.820 0.371 0.000 2.274 207 A HA 0.689 5.012 4.320 0.005 0.000 0.309 207 A C 0.366 178.160 177.584 0.349 0.000 1.226 207 A CA -0.844 51.485 52.037 0.486 0.000 0.853 207 A CB 0.301 19.581 19.000 0.466 0.000 1.146 207 A HN 0.644 nan 8.150 nan 0.000 0.518 208 N N 1.864 120.779 118.700 0.359 0.000 2.374 208 N HA 0.154 4.897 4.740 0.005 0.000 0.284 208 N C 0.960 176.597 175.510 0.212 0.000 1.280 208 N CA 0.108 53.333 53.050 0.292 0.000 0.963 208 N CB -0.410 38.277 38.487 0.333 0.000 1.141 208 N HN 0.289 nan 8.380 nan 0.000 0.565 209 S N -0.747 115.055 115.700 0.170 0.000 2.359 209 S HA -0.151 4.322 4.470 0.005 0.000 0.224 209 S C 1.904 176.514 174.600 0.017 0.000 1.035 209 S CA 1.614 59.860 58.200 0.076 0.000 1.018 209 S CB -0.911 62.320 63.200 0.050 0.000 0.876 209 S HN 0.743 nan 8.310 nan 0.000 0.448 210 A N 1.560 124.402 122.820 0.036 0.000 1.877 210 A HA 0.088 4.411 4.320 0.005 0.000 0.216 210 A C 2.381 179.885 177.584 -0.135 0.000 1.186 210 A CA 1.830 53.829 52.037 -0.062 0.000 0.620 210 A CB -1.191 17.802 19.000 -0.011 0.000 0.822 210 A HN 0.529 nan 8.150 nan 0.000 0.443 211 A N -1.095 121.734 122.820 0.015 0.000 1.902 211 A HA -0.074 4.249 4.320 0.005 0.000 0.217 211 A C 2.302 179.928 177.584 0.070 0.000 1.181 211 A CA 2.286 54.358 52.037 0.057 0.000 0.623 211 A CB -1.334 17.857 19.000 0.319 0.000 0.818 211 A HN 0.433 nan 8.150 nan 0.000 0.443 212 T N 0.493 115.129 114.554 0.136 0.000 2.720 212 T HA -0.095 4.258 4.350 0.005 0.000 0.268 212 T C 1.493 176.278 174.700 0.142 0.000 1.037 212 T CA 1.534 63.744 62.100 0.184 0.000 1.144 212 T CB -0.339 68.640 68.868 0.185 0.000 0.864 212 T HN 0.363 nan 8.240 nan 0.000 0.444 213 L N -0.089 121.083 121.223 -0.085 0.000 2.591 213 L HA 0.237 4.580 4.340 0.005 0.000 0.228 213 L C 2.360 179.084 176.870 -0.243 0.000 1.133 213 L CA 0.375 55.041 54.840 -0.290 0.000 0.880 213 L CB -0.092 41.696 42.059 -0.453 0.000 1.033 213 L HN 0.121 nan 8.230 nan 0.000 0.450 214 R N -1.175 119.130 120.500 -0.324 0.000 2.302 214 R HA 0.255 4.598 4.340 0.005 0.000 0.187 214 R C -0.072 175.942 176.300 -0.477 0.000 0.904 214 R CA 0.143 55.874 56.100 -0.615 0.000 1.105 214 R CB 0.488 29.938 30.300 -1.417 0.000 1.239 214 R HN 0.030 nan 8.270 nan 0.000 0.620 215 F N 2.073 122.005 119.950 -0.031 0.000 2.480 215 F HA 0.259 4.789 4.527 0.005 0.000 0.329 215 F C 0.220 176.029 175.800 0.015 0.000 1.091 215 F CA -1.406 56.560 58.000 -0.056 0.000 0.972 215 F CB 1.533 40.430 39.000 -0.171 0.000 1.150 215 F HN -0.087 nan 8.300 nan 0.000 0.467 216 Q N 1.046 120.965 119.800 0.198 0.000 2.259 216 Q HA 0.574 4.917 4.340 0.005 0.000 0.246 216 Q C 0.566 176.589 176.000 0.039 0.000 0.920 216 Q CA -0.044 55.805 55.803 0.077 0.000 0.895 216 Q CB 1.579 30.329 28.738 0.021 0.000 1.220 216 Q HN 0.977 nan 8.270 nan 0.000 0.439 217 G N 2.493 111.292 108.800 -0.002 0.000 2.143 217 G HA2 -0.252 3.711 3.960 0.005 0.000 0.248 217 G HA3 -0.252 3.711 3.960 0.005 0.000 0.248 217 G C 0.149 175.011 174.900 -0.062 0.000 0.991 217 G CA 0.483 45.537 45.100 -0.076 0.000 0.689 217 G HN 1.111 nan 8.290 nan 0.000 0.522 218 I N -1.817 118.830 120.570 0.128 0.000 4.009 218 I HA 0.348 4.521 4.170 0.005 0.000 0.331 218 I C 1.777 178.180 176.117 0.477 0.000 1.462 218 I CA 0.649 62.197 61.300 0.412 0.000 1.117 218 I CB -0.242 38.139 38.000 0.635 0.000 1.091 218 I HN 0.076 nan 8.210 nan 0.000 0.410 219 T N -2.431 112.260 114.554 0.229 0.000 2.985 219 T HA 0.184 4.537 4.350 0.005 0.000 0.266 219 T C 0.990 175.901 174.700 0.352 0.000 1.076 219 T CA 0.464 62.729 62.100 0.275 0.000 1.135 219 T CB -0.595 68.370 68.868 0.162 0.000 0.890 219 T HN 0.225 nan 8.240 nan 0.000 0.480 220 F N 2.385 122.444 119.950 0.182 0.000 3.078 220 F HA -0.367 4.163 4.527 0.005 0.000 0.250 220 F C 1.522 177.384 175.800 0.105 0.000 1.463 220 F CA 1.849 59.941 58.000 0.154 0.000 1.788 220 F CB -1.307 37.804 39.000 0.185 0.000 0.886 220 F HN 0.169 nan 8.300 nan 0.000 0.305 221 N N 0.581 119.445 118.700 0.273 0.000 2.325 221 N HA 0.539 5.282 4.740 0.005 0.000 0.182 221 N C -0.595 174.954 175.510 0.065 0.000 1.088 221 N CA 0.482 53.604 53.050 0.121 0.000 0.879 221 N CB 0.812 39.325 38.487 0.043 0.000 0.983 221 N HN 0.650 nan 8.380 nan 0.000 0.471 222 A N 0.118 122.988 122.820 0.084 0.000 2.599 222 A HA 0.543 4.866 4.320 0.005 0.000 0.294 222 A C -1.356 176.393 177.584 0.275 0.000 1.055 222 A CA -0.777 51.351 52.037 0.152 0.000 0.683 222 A CB 0.630 19.671 19.000 0.068 0.000 1.278 222 A HN -0.029 nan 8.150 nan 0.000 0.412 223 V N -1.309 118.785 119.914 0.299 0.000 2.960 223 V HA 0.882 5.005 4.120 0.005 0.000 0.315 223 V C -0.432 175.849 176.094 0.312 0.000 1.087 223 V CA -1.080 61.397 62.300 0.295 0.000 0.982 223 V CB 1.870 33.847 31.823 0.255 0.000 1.039 223 V HN 0.860 nan 8.190 nan 0.000 0.437 224 R N 3.327 123.956 120.500 0.215 0.000 2.310 224 R HA 0.609 4.952 4.340 0.005 0.000 0.316 224 R C -1.331 175.050 176.300 0.135 0.000 1.004 224 R CA -0.599 55.577 56.100 0.125 0.000 0.900 224 R CB 1.418 31.684 30.300 -0.057 0.000 1.152 224 R HN 0.622 nan 8.270 nan 0.000 0.513 225 I N 2.529 123.162 120.570 0.105 0.000 2.330 225 I HA 0.274 4.447 4.170 0.005 0.000 0.289 225 I C 0.966 177.055 176.117 -0.047 0.000 1.001 225 I CA -0.043 61.281 61.300 0.039 0.000 1.193 225 I CB 1.130 39.126 38.000 -0.006 0.000 1.345 225 I HN 0.748 nan 8.210 nan 0.000 0.461 226 G N 5.059 113.845 108.800 -0.024 0.000 2.529 226 G HA2 0.080 4.043 3.960 0.005 0.000 0.220 226 G HA3 0.080 4.043 3.960 0.005 0.000 0.220 226 G C 1.133 175.862 174.900 -0.285 0.000 1.976 226 G CA 0.090 45.064 45.100 -0.211 0.000 0.789 226 G HN 0.431 nan 8.290 nan 0.000 0.695 227 I N 2.020 122.563 120.570 -0.044 0.000 2.194 227 I HA -0.162 4.011 4.170 0.005 0.000 0.246 227 I C 2.928 179.002 176.117 -0.071 0.000 1.093 227 I CA 1.882 63.160 61.300 -0.037 0.000 1.355 227 I CB -0.197 37.671 38.000 -0.221 0.000 1.046 227 I HN 0.233 nan 8.210 nan 0.000 0.413 228 A N -0.341 122.420 122.820 -0.098 0.000 2.015 228 A HA -0.227 4.096 4.320 0.005 0.000 0.219 228 A C 2.428 179.917 177.584 -0.157 0.000 1.163 228 A CA 1.736 53.706 52.037 -0.111 0.000 0.646 228 A CB -0.784 18.154 19.000 -0.103 0.000 0.806 228 A HN 0.609 nan 8.150 nan 0.000 0.448 229 M N -1.472 117.944 119.600 -0.308 0.000 2.159 229 M HA -0.152 4.331 4.480 0.005 0.000 0.263 229 M C 1.243 177.219 176.300 -0.540 0.000 1.063 229 M CA 1.707 56.730 55.300 -0.462 0.000 1.110 229 M CB -0.204 31.993 32.600 -0.672 0.000 1.374 229 M HN 0.453 nan 8.290 nan 0.000 0.411 230 Y N 0.375 120.516 120.300 -0.265 0.000 2.578 230 Y HA 0.277 4.830 4.550 0.005 0.000 0.297 230 Y C 1.624 177.478 175.900 -0.077 0.000 1.176 230 Y CA 0.594 58.534 58.100 -0.268 0.000 1.315 230 Y CB -0.534 37.681 38.460 -0.407 0.000 1.031 230 Y HN 0.523 nan 8.280 nan 0.000 0.524 231 G N 0.331 109.139 108.800 0.013 0.000 2.132 231 G HA2 -0.242 3.721 3.960 0.005 0.000 0.228 231 G HA3 -0.242 3.721 3.960 0.005 0.000 0.228 231 G C -0.337 174.581 174.900 0.031 0.000 1.000 231 G CA 0.027 45.147 45.100 0.033 0.000 0.693 231 G HN 0.273 nan 8.290 nan 0.000 0.515 232 L N 0.073 121.301 121.223 0.008 0.000 2.341 232 L HA 0.741 5.084 4.340 0.005 0.000 0.267 232 L C 0.750 177.577 176.870 -0.071 0.000 1.009 232 L CA -1.007 53.825 54.840 -0.014 0.000 0.819 232 L CB 2.038 44.093 42.059 -0.007 0.000 1.323 232 L HN 0.152 nan 8.230 nan 0.000 0.425 233 S N 1.228 116.882 115.700 -0.075 0.000 2.549 233 S HA 0.227 4.700 4.470 0.005 0.000 0.279 233 S C -1.601 172.960 174.600 -0.064 0.000 1.321 233 S CA -1.099 57.038 58.200 -0.104 0.000 1.054 233 S CB 1.053 64.179 63.200 -0.124 0.000 0.899 233 S HN 0.387 nan 8.310 nan 0.000 0.497 234 P HA -0.046 nan 4.420 nan 0.000 0.216 234 P C -0.047 177.342 177.300 0.148 0.000 1.150 234 P CA 0.901 64.070 63.100 0.114 0.000 0.843 234 P CB 0.083 31.841 31.700 0.097 0.000 0.787 235 S N -3.592 112.122 115.700 0.023 0.000 2.570 235 S HA 0.304 4.777 4.470 0.005 0.000 0.270 235 S C 0.848 175.422 174.600 -0.045 0.000 1.149 235 S CA -0.303 57.907 58.200 0.017 0.000 0.837 235 S CB 1.267 64.475 63.200 0.013 0.000 1.124 235 S HN -0.091 nan 8.310 nan 0.000 0.465 236 V N -0.468 119.433 119.914 -0.021 0.000 2.407 236 V HA -0.145 3.978 4.120 0.005 0.000 0.248 236 V C 2.277 178.330 176.094 -0.068 0.000 1.055 236 V CA 2.081 64.359 62.300 -0.036 0.000 1.049 236 V CB -1.543 30.277 31.823 -0.005 0.000 0.662 236 V HN 1.031 nan 8.190 nan 0.000 0.455 237 E N 2.123 122.292 120.200 -0.052 0.000 2.208 237 E HA -0.150 4.203 4.350 0.005 0.000 0.193 237 E C 2.177 178.683 176.600 -0.157 0.000 0.988 237 E CA 1.685 58.064 56.400 -0.034 0.000 0.828 237 E CB -0.495 29.223 29.700 0.031 0.000 0.763 237 E HN 0.826 nan 8.360 nan 0.000 0.478 238 I N -1.768 118.608 120.570 -0.324 0.000 3.603 238 I HA 0.136 4.309 4.170 0.005 0.000 0.297 238 I C 2.535 178.080 176.117 -0.954 0.000 1.269 238 I CA -0.188 60.584 61.300 -0.880 0.000 1.361 238 I CB -0.064 37.599 38.000 -0.561 0.000 1.063 238 I HN -0.101 nan 8.210 nan 0.000 0.448 239 R N 2.091 122.301 120.500 -0.483 0.000 2.096 239 R HA -0.124 4.219 4.340 0.005 0.000 0.240 239 R C -0.402 175.686 176.300 -0.354 0.000 1.139 239 R CA 2.400 58.290 56.100 -0.350 0.000 0.952 239 R CB -1.397 28.791 30.300 -0.185 0.000 0.854 239 R HN 0.334 nan 8.270 nan 0.000 0.436 240 P HA -0.140 nan 4.420 nan 0.000 0.219 240 P C 0.430 177.694 177.300 -0.060 0.000 1.146 240 P CA 1.310 64.339 63.100 -0.119 0.000 0.808 240 P CB -0.077 31.634 31.700 0.019 0.000 0.779 241 F N -3.385 116.510 119.950 -0.092 0.000 2.735 241 F HA 0.383 4.913 4.527 0.005 0.000 0.304 241 F C 0.176 175.883 175.800 -0.155 0.000 1.119 241 F CA -1.280 56.658 58.000 -0.103 0.000 1.280 241 F CB -1.189 37.759 39.000 -0.086 0.000 0.994 241 F HN -0.332 nan 8.300 nan 0.000 0.520 242 L N 3.272 124.333 121.223 -0.270 0.000 2.506 242 L HA 0.093 4.436 4.340 0.005 0.000 0.281 242 L C -0.648 176.059 176.870 -0.271 0.000 1.228 242 L CA -1.233 53.404 54.840 -0.339 0.000 0.850 242 L CB 0.398 42.193 42.059 -0.440 0.000 1.110 242 L HN 0.015 nan 8.230 nan 0.000 0.496 243 P HA -0.052 nan 4.420 nan 0.000 0.229 243 P C -0.392 176.894 177.300 -0.022 0.000 1.160 243 P CA 1.030 64.044 63.100 -0.144 0.000 0.777 243 P CB 0.094 31.740 31.700 -0.090 0.000 0.814 247 E N 3.092 123.340 120.200 0.081 0.000 2.102 247 E HA 0.339 4.692 4.350 0.005 0.000 0.263 247 E C -2.489 174.152 176.600 0.067 0.000 0.894 247 E CA -1.817 54.620 56.400 0.062 0.000 0.746 247 E CB 1.448 31.200 29.700 0.086 0.000 1.129 247 E HN 0.182 nan 8.360 nan 0.000 0.416 248 P HA -0.048 nan 4.420 nan 0.000 0.267 248 P C -0.146 177.247 177.300 0.155 0.000 1.205 248 P CA 0.264 63.442 63.100 0.131 0.000 0.765 248 P CB 1.157 32.965 31.700 0.180 0.000 0.828 249 A N 4.222 127.172 122.820 0.216 0.000 1.997 249 A HA 0.113 4.436 4.320 0.005 0.000 0.212 249 A C 0.728 178.442 177.584 0.218 0.000 1.178 249 A CA 0.569 52.751 52.037 0.242 0.000 0.698 249 A CB -0.400 18.790 19.000 0.317 0.000 0.842 249 A HN 0.531 nan 8.150 nan 0.000 0.458 250 L N 1.297 122.630 121.223 0.183 0.000 2.307 250 L HA 0.592 4.935 4.340 0.005 0.000 0.284 250 L C -0.336 176.496 176.870 -0.063 0.000 1.023 250 L CA -0.346 54.459 54.840 -0.059 0.000 0.810 250 L CB 1.890 43.719 42.059 -0.383 0.000 1.231 250 L HN 0.283 nan 8.230 nan 0.000 0.423 251 S N 4.650 120.272 115.700 -0.130 0.000 2.599 251 S HA 0.802 5.275 4.470 0.005 0.000 0.294 251 S C -1.129 173.154 174.600 -0.528 0.000 1.094 251 S CA -0.868 57.175 58.200 -0.261 0.000 0.931 251 S CB 2.094 65.239 63.200 -0.093 0.000 1.093 251 S HN 0.620 nan 8.310 nan 0.000 0.488 252 L N 1.942 122.666 121.223 -0.831 0.000 2.439 252 L HA 0.640 4.983 4.340 0.005 0.000 0.270 252 L C -1.447 174.731 176.870 -1.153 0.000 0.972 252 L CA -0.073 54.274 54.840 -0.820 0.000 0.836 252 L CB 1.477 43.265 42.059 -0.452 0.000 1.255 252 L HN 0.950 nan 8.230 nan 0.000 0.404 253 H N 2.285 120.843 119.070 -0.853 0.000 2.865 253 H HA 0.714 5.273 4.556 0.005 0.000 0.372 253 H C -0.984 173.818 175.328 -0.876 0.000 1.173 253 H CA -0.613 54.857 56.048 -0.963 0.000 1.147 253 H CB 2.453 31.339 29.762 -1.460 0.000 1.805 253 H HN 0.613 nan 8.280 nan 0.000 0.553 257 A N 3.046 125.872 122.820 0.009 0.000 2.063 257 A HA 0.413 4.736 4.320 0.005 0.000 0.211 257 A C 0.511 178.170 177.584 0.125 0.000 1.177 257 A CA 1.238 53.300 52.037 0.042 0.000 0.759 257 A CB 0.097 19.104 19.000 0.012 0.000 0.857 257 A HN 1.086 nan 8.150 nan 0.000 0.468 258 H N -1.922 117.144 119.070 -0.007 0.000 3.046 258 H HA 0.723 5.283 4.556 0.006 0.000 0.363 258 H C -1.679 173.674 175.328 0.042 0.000 1.203 258 H CA -1.080 54.978 56.048 0.017 0.000 1.169 258 H CB 1.324 31.095 29.762 0.015 0.000 1.851 258 H HN 0.161 nan 8.280 nan 0.000 0.546 259 I N 3.383 123.711 120.570 -0.404 0.000 2.722 259 I HA 0.487 4.660 4.170 0.005 0.000 0.295 259 I C -1.811 174.103 176.117 -0.338 0.000 1.161 259 I CA -0.507 60.644 61.300 -0.249 0.000 1.032 259 I CB 1.443 39.428 38.000 -0.024 0.000 1.244 259 I HN 0.807 nan 8.210 nan 0.000 0.421 260 K N 5.004 125.356 120.400 -0.080 0.000 2.575 260 K HA 0.468 4.791 4.320 0.005 0.000 0.279 260 K C -1.799 174.734 176.600 -0.112 0.000 0.969 260 K CA -1.045 55.199 56.287 -0.072 0.000 0.868 260 K CB 1.559 33.965 32.500 -0.157 0.000 1.457 260 K HN 0.459 nan 8.250 nan 0.000 0.426 261 Q N 1.349 120.916 119.800 -0.389 0.000 2.296 261 Q HA 0.356 4.699 4.340 0.005 0.000 0.257 261 Q C -0.909 174.909 176.000 -0.303 0.000 0.942 261 Q CA -0.954 54.471 55.803 -0.629 0.000 0.939 261 Q CB 1.979 30.178 28.738 -0.898 0.000 1.198 261 Q HN 0.342 nan 8.270 nan 0.000 0.429 262 V N 5.154 124.929 119.914 -0.232 0.000 2.370 262 V HA 0.303 4.426 4.120 0.005 0.000 0.283 262 V C 0.471 176.485 176.094 -0.134 0.000 1.023 262 V CA -0.648 61.575 62.300 -0.128 0.000 0.857 262 V CB 0.765 32.551 31.823 -0.061 0.000 0.985 262 V HN 0.685 nan 8.190 nan 0.000 0.443 266 D N 0.987 121.350 120.400 -0.061 0.000 2.339 266 D HA 0.512 5.155 4.640 0.005 0.000 0.245 266 D C 0.915 177.204 176.300 -0.018 0.000 1.115 266 D CA 0.734 54.714 54.000 -0.033 0.000 0.917 266 D CB 1.465 42.250 40.800 -0.024 0.000 1.192 266 D HN 0.227 nan 8.370 nan 0.000 0.428 267 G N 0.636 109.441 108.800 0.009 0.000 2.448 267 G HA2 0.521 4.484 3.960 0.005 0.000 0.285 267 G HA3 0.521 4.484 3.960 0.005 0.000 0.285 267 G C -0.619 174.332 174.900 0.085 0.000 1.176 267 G CA -0.417 44.709 45.100 0.044 0.000 0.852 267 G HN 0.355 nan 8.290 nan 0.000 0.530 268 I N 0.924 121.584 120.570 0.149 0.000 2.466 268 I HA 0.459 4.632 4.170 0.005 0.000 0.289 268 I C 0.533 176.710 176.117 0.100 0.000 1.026 268 I CA -0.076 61.303 61.300 0.132 0.000 1.078 268 I CB 0.672 38.779 38.000 0.178 0.000 1.249 268 I HN 0.787 nan 8.210 nan 0.000 0.429 269 S N 4.332 120.048 115.700 0.026 0.000 3.845 269 S HA -0.204 4.269 4.470 0.005 0.000 0.641 269 S C -0.598 174.008 174.600 0.010 0.000 1.900 269 S CA -0.116 58.058 58.200 -0.042 0.000 2.062 269 S CB -0.469 62.742 63.200 0.020 0.000 0.327 269 S HN 0.398 nan 8.310 nan 0.000 1.788 270 Y N 2.809 123.167 120.300 0.097 0.000 2.712 270 Y HA 0.102 4.654 4.550 0.004 0.000 0.333 270 Y C 1.686 177.632 175.900 0.077 0.000 1.225 270 Y CA 1.267 59.418 58.100 0.085 0.000 1.499 270 Y CB -0.355 38.161 38.460 0.093 0.000 1.288 270 Y HN 0.786 nan 8.280 nan 0.000 0.575 271 N N -1.321 117.528 118.700 0.248 0.000 2.778 271 N HA -0.233 4.510 4.740 0.005 0.000 0.249 271 N C -0.487 175.093 175.510 0.117 0.000 1.069 271 N CA 0.513 53.652 53.050 0.149 0.000 0.831 271 N CB -1.351 37.211 38.487 0.124 0.000 1.142 271 N HN 0.381 nan 8.380 nan 0.000 0.573 272 V N -1.561 118.425 119.914 0.120 0.000 5.691 272 V HA -0.302 3.821 4.120 0.005 0.000 0.288 272 V C 1.742 177.894 176.094 0.097 0.000 0.615 272 V CA 1.897 64.254 62.300 0.096 0.000 0.619 272 V CB -2.614 29.248 31.823 0.065 0.000 0.296 272 V HN 0.721 nan 8.190 nan 0.000 0.834 273 T N -3.413 111.219 114.554 0.131 0.000 3.113 273 T HA 0.145 4.498 4.350 0.005 0.000 0.256 273 T C 0.065 174.874 174.700 0.181 0.000 1.131 273 T CA 1.044 63.223 62.100 0.133 0.000 1.074 273 T CB 0.133 69.083 68.868 0.136 0.000 0.944 273 T HN 0.932 nan 8.240 nan 0.000 0.516 274 Y N 0.905 121.229 120.300 0.040 0.000 2.457 274 Y HA 0.633 5.186 4.550 0.005 0.000 0.343 274 Y C -0.861 175.045 175.900 0.009 0.000 0.994 274 Y CA -1.543 56.574 58.100 0.028 0.000 1.031 274 Y CB 1.520 40.002 38.460 0.036 0.000 1.246 274 Y HN -0.071 nan 8.280 nan 0.000 0.449 275 R N 2.866 123.030 120.500 -0.561 0.000 2.686 275 R HA 0.454 4.797 4.340 0.005 0.000 0.286 275 R C -0.295 175.545 176.300 -0.766 0.000 0.969 275 R CA -0.820 55.013 56.100 -0.444 0.000 0.898 275 R CB 1.947 32.105 30.300 -0.237 0.000 1.183 275 R HN 0.845 nan 8.270 nan 0.000 0.456 279 E N 0.694 120.845 120.200 -0.082 0.000 2.328 279 E HA 0.255 4.608 4.350 0.005 0.000 0.265 279 E C -0.558 175.949 176.600 -0.156 0.000 1.057 279 E CA 0.107 56.425 56.400 -0.137 0.000 0.916 279 E CB 0.217 29.823 29.700 -0.156 0.000 0.993 279 E HN 0.448 nan 8.360 nan 0.000 0.446 280 E N 3.789 123.878 120.200 -0.184 0.000 2.238 280 E HA 0.195 4.548 4.350 0.005 0.000 0.267 280 E C -1.260 175.251 176.600 -0.148 0.000 0.887 280 E CA -0.833 55.502 56.400 -0.108 0.000 0.769 280 E CB 1.048 30.619 29.700 -0.215 0.000 1.187 280 E HN 0.473 nan 8.360 nan 0.000 0.416 281 W N 3.559 124.935 121.300 0.126 0.000 2.419 281 W HA 0.206 4.869 4.660 0.005 0.000 0.312 281 W C -0.310 176.279 176.519 0.116 0.000 1.323 281 W CA -0.372 57.024 57.345 0.085 0.000 1.293 281 W CB 0.478 29.978 29.460 0.067 0.000 1.324 281 W HN 0.179 nan 8.180 nan 0.000 0.512 282 I N 4.281 124.996 120.570 0.241 0.000 2.382 282 I HA 0.416 4.589 4.170 0.005 0.000 0.286 282 I C 0.303 176.480 176.117 0.100 0.000 1.002 282 I CA -1.133 60.256 61.300 0.148 0.000 1.135 282 I CB 0.443 38.485 38.000 0.070 0.000 1.288 282 I HN 0.419 nan 8.210 nan 0.000 0.448 283 A N 5.198 128.072 122.820 0.090 0.000 2.295 283 A HA 0.851 5.174 4.320 0.005 0.000 0.318 283 A C 0.011 177.608 177.584 0.022 0.000 1.134 283 A CA -0.309 51.749 52.037 0.035 0.000 0.827 283 A CB 0.803 19.816 19.000 0.021 0.000 1.136 283 A HN 0.660 nan 8.150 nan 0.000 0.493 284 T N 1.030 115.588 114.554 0.006 0.000 2.863 284 T HA 0.599 4.952 4.350 0.005 0.000 0.285 284 T C -0.296 174.338 174.700 -0.110 0.000 1.009 284 T CA -0.334 61.749 62.100 -0.028 0.000 0.989 284 T CB 1.278 70.171 68.868 0.041 0.000 1.004 284 T HN 1.315 nan 8.240 nan 0.000 0.455 285 V N -0.472 119.277 119.914 -0.276 0.000 2.914 285 V HA 0.952 5.075 4.120 0.005 0.000 0.314 285 V C 0.030 175.918 176.094 -0.344 0.000 1.084 285 V CA -1.438 60.651 62.300 -0.353 0.000 0.963 285 V CB 1.579 33.058 31.823 -0.574 0.000 1.025 285 V HN 1.000 nan 8.190 nan 0.000 0.432 286 A N 4.710 127.400 122.820 -0.217 0.000 3.126 286 A HA 0.747 5.070 4.320 0.005 0.000 0.268 286 A C -0.224 177.270 177.584 -0.149 0.000 1.605 286 A CA -0.097 51.858 52.037 -0.135 0.000 1.305 286 A CB -1.020 17.954 19.000 -0.044 0.000 1.160 286 A HN 1.128 nan 8.150 nan 0.000 0.609 287 I N -0.109 120.319 120.570 -0.238 0.000 2.827 287 I HA 0.747 4.920 4.170 0.005 0.000 0.298 287 I C 0.079 176.209 176.117 0.023 0.000 1.235 287 I CA -0.378 60.844 61.300 -0.130 0.000 1.021 287 I CB 2.259 40.134 38.000 -0.207 0.000 1.259 287 I HN 0.457 nan 8.210 nan 0.000 0.427 288 G N 3.533 112.411 108.800 0.129 0.000 2.815 288 G HA2 0.189 4.152 3.960 0.005 0.000 0.305 288 G HA3 0.189 4.152 3.960 0.005 0.000 0.305 288 G C -0.561 174.476 174.900 0.229 0.000 1.277 288 G CA 0.043 45.274 45.100 0.218 0.000 0.795 288 G HN 0.692 nan 8.290 nan 0.000 0.528 289 Y N -0.943 119.503 120.300 0.244 0.000 2.352 289 Y HA 0.316 4.868 4.550 0.004 0.000 0.292 289 Y C 2.557 178.541 175.900 0.141 0.000 1.136 289 Y CA 1.319 59.525 58.100 0.177 0.000 1.227 289 Y CB -0.878 37.654 38.460 0.119 0.000 0.991 289 Y HN 0.387 nan 8.280 nan 0.000 0.545 290 A N 0.766 123.602 122.820 0.026 0.000 2.125 290 A HA -0.143 4.180 4.320 0.005 0.000 0.219 290 A C 1.582 179.245 177.584 0.131 0.000 1.156 290 A CA 1.611 53.710 52.037 0.103 0.000 0.671 290 A CB -0.663 18.342 19.000 0.009 0.000 0.794 290 A HN 0.566 nan 8.150 nan 0.000 0.459 291 D N -1.400 119.084 120.400 0.141 0.000 2.340 291 D HA 0.215 4.858 4.640 0.005 0.000 0.220 291 D C 1.373 177.787 176.300 0.190 0.000 1.039 291 D CA 1.042 55.134 54.000 0.154 0.000 0.866 291 D CB 0.281 41.158 40.800 0.129 0.000 0.913 291 D HN 0.592 nan 8.370 nan 0.000 0.523 292 G N 0.799 109.727 108.800 0.214 0.000 2.176 292 G HA2 -0.227 3.736 3.960 0.005 0.000 0.232 292 G HA3 -0.227 3.736 3.960 0.005 0.000 0.232 292 G C -0.075 174.941 174.900 0.195 0.000 0.986 292 G CA -0.244 44.964 45.100 0.180 0.000 0.643 292 G HN 0.337 nan 8.290 nan 0.000 0.522 293 W N 3.495 124.846 121.300 0.084 0.000 2.318 293 W HA 0.617 5.279 4.660 0.004 0.000 0.362 293 W C 0.077 176.657 176.519 0.101 0.000 0.978 293 W CA -0.584 56.799 57.345 0.063 0.000 1.509 293 W CB -0.240 29.288 29.460 0.113 0.000 1.437 293 W HN 0.086 nan 8.180 nan 0.000 0.361 294 L N 5.227 126.331 121.223 -0.199 0.000 2.456 294 L HA 0.258 4.601 4.340 0.005 0.000 0.257 294 L C 1.876 178.702 176.870 -0.074 0.000 1.162 294 L CA -0.531 54.274 54.840 -0.058 0.000 0.808 294 L CB 0.607 42.593 42.059 -0.121 0.000 1.136 294 L HN 0.371 nan 8.230 nan 0.000 0.466 295 R N 0.651 121.154 120.500 0.004 0.000 2.139 295 R HA -0.183 4.160 4.340 0.005 0.000 0.243 295 R C 2.022 178.305 176.300 -0.028 0.000 1.145 295 R CA 1.654 57.766 56.100 0.020 0.000 0.976 295 R CB -0.383 29.905 30.300 -0.020 0.000 0.866 295 R HN 0.566 nan 8.270 nan 0.000 0.449 296 R N 0.832 121.284 120.500 -0.080 0.000 2.341 296 R HA -0.087 4.256 4.340 0.005 0.000 0.213 296 R C 1.315 177.606 176.300 -0.016 0.000 1.082 296 R CA 1.097 57.157 56.100 -0.067 0.000 1.017 296 R CB -0.334 29.901 30.300 -0.107 0.000 0.860 296 R HN 0.251 nan 8.270 nan 0.000 0.473 297 L N 1.074 122.218 121.223 -0.131 0.000 2.592 297 L HA 0.081 4.424 4.340 0.005 0.000 0.227 297 L C 1.009 177.863 176.870 -0.027 0.000 1.127 297 L CA -0.096 54.638 54.840 -0.178 0.000 0.884 297 L CB -0.078 41.547 42.059 -0.724 0.000 1.065 297 L HN 0.318 nan 8.230 nan 0.000 0.457 298 Q N 0.501 120.325 119.800 0.039 0.000 2.283 298 Q HA 0.083 4.426 4.340 0.005 0.000 0.301 298 Q C 1.226 177.317 176.000 0.153 0.000 1.063 298 Q CA 1.129 56.971 55.803 0.064 0.000 0.952 298 Q CB 0.385 29.172 28.738 0.082 0.000 1.166 298 Q HN 0.381 nan 8.270 nan 0.000 0.381 299 G N 3.403 112.245 108.800 0.069 0.000 2.225 299 G HA2 -0.333 3.630 3.960 0.005 0.000 0.254 299 G HA3 -0.333 3.630 3.960 0.005 0.000 0.254 299 G C -0.213 174.629 174.900 -0.096 0.000 0.988 299 G CA 0.046 45.203 45.100 0.095 0.000 0.625 299 G HN 0.655 nan 8.290 nan 0.000 0.527 300 F N 2.326 121.935 119.950 -0.568 0.000 2.450 300 F HA 0.563 5.093 4.527 0.005 0.000 0.339 300 F C 0.607 176.197 175.800 -0.351 0.000 1.146 300 F CA -0.443 57.033 58.000 -0.873 0.000 1.267 300 F CB 0.656 39.101 39.000 -0.925 0.000 1.178 300 F HN 0.171 nan 8.300 nan 0.000 0.585 301 E N 4.606 124.110 120.200 -1.159 0.000 2.109 301 E HA 0.407 4.760 4.350 0.005 0.000 0.278 301 E C -0.598 175.581 176.600 -0.702 0.000 0.954 301 E CA -0.815 55.165 56.400 -0.699 0.000 0.779 301 E CB 1.646 31.047 29.700 -0.498 0.000 1.093 301 E HN 0.547 nan 8.360 nan 0.000 0.401 302 V N 1.035 120.798 119.914 -0.252 0.000 3.369 302 V HA 0.511 4.634 4.120 0.005 0.000 0.309 302 V C -0.082 175.951 176.094 -0.102 0.000 1.069 302 V CA -0.954 61.294 62.300 -0.086 0.000 1.042 302 V CB 0.728 32.585 31.823 0.056 0.000 1.192 302 V HN 0.505 nan 8.190 nan 0.000 0.447 303 L N 1.132 122.315 121.223 -0.066 0.000 2.296 303 L HA 0.706 5.049 4.340 0.005 0.000 0.286 303 L C -0.980 175.864 176.870 -0.044 0.000 1.023 303 L CA -0.571 54.234 54.840 -0.059 0.000 0.812 303 L CB 1.796 43.829 42.059 -0.043 0.000 1.223 303 L HN 0.530 nan 8.230 nan 0.000 0.421 304 V N 2.958 122.845 119.914 -0.046 0.000 2.623 304 V HA 0.321 4.444 4.120 0.005 0.000 0.304 304 V C -0.090 175.977 176.094 -0.044 0.000 1.054 304 V CA -0.840 61.434 62.300 -0.043 0.000 0.882 304 V CB 1.654 33.449 31.823 -0.047 0.000 1.002 304 V HN 0.855 nan 8.190 nan 0.000 0.424 305 N N 3.332 122.009 118.700 -0.038 0.000 2.721 305 N HA -0.181 4.562 4.740 0.005 0.000 0.249 305 N C 0.608 176.100 175.510 -0.030 0.000 1.072 305 N CA 1.788 54.817 53.050 -0.036 0.000 0.710 305 N CB -0.760 37.698 38.487 -0.049 0.000 0.993 305 N HN 1.739 nan 8.380 nan 0.000 0.547 309 V N -0.061 119.775 119.914 -0.130 0.000 2.709 309 V HA 0.807 4.930 4.120 0.005 0.000 0.308 309 V C -2.509 173.524 176.094 -0.102 0.000 1.062 309 V CA -2.327 59.908 62.300 -0.110 0.000 0.901 309 V CB 2.678 34.452 31.823 -0.082 0.000 1.003 309 V HN 0.479 nan 8.190 nan 0.000 0.425 310 P HA 0.463 nan 4.420 nan 0.000 0.282 310 P C -0.241 177.040 177.300 -0.032 0.000 1.249 310 P CA -0.380 62.676 63.100 -0.073 0.000 0.806 310 P CB 1.336 33.020 31.700 -0.028 0.000 0.984 311 I N 2.678 123.218 120.570 -0.049 0.000 2.517 311 I HA 0.086 4.259 4.170 0.005 0.000 0.285 311 I C 0.795 176.861 176.117 -0.086 0.000 1.106 311 I CA -0.188 61.087 61.300 -0.042 0.000 1.402 311 I CB 0.560 38.454 38.000 -0.175 0.000 1.399 311 I HN 0.152 nan 8.210 nan 0.000 0.535 312 V N 3.448 123.275 119.914 -0.145 0.000 2.680 312 V HA 1.012 5.135 4.120 0.005 0.000 0.309 312 V C 0.261 176.225 176.094 -0.217 0.000 1.052 312 V CA -0.222 61.832 62.300 -0.410 0.000 0.908 312 V CB 0.965 32.123 31.823 -1.108 0.000 1.001 312 V HN 1.089 nan 8.190 nan 0.000 0.431 313 G N 3.023 111.767 108.800 -0.093 0.000 2.846 313 G HA2 -0.134 3.829 3.960 0.005 0.000 0.660 313 G HA3 -0.134 3.829 3.960 0.005 0.000 0.660 313 G C -0.288 174.676 174.900 0.106 0.000 1.464 313 G CA -0.499 44.650 45.100 0.081 0.000 0.891 313 G HN 1.095 nan 8.290 nan 0.000 0.552 314 R N -0.689 119.902 120.500 0.151 0.000 2.585 314 R HA 0.217 4.560 4.340 0.005 0.000 0.275 314 R C 0.843 177.277 176.300 0.223 0.000 1.018 314 R CA -0.253 55.962 56.100 0.191 0.000 1.072 314 R CB 0.375 30.832 30.300 0.261 0.000 0.953 314 R HN 0.549 nan 8.270 nan 0.000 0.419 315 V N 3.783 123.842 119.914 0.242 0.000 2.585 315 V HA -0.008 4.115 4.120 0.005 0.000 0.296 315 V C 1.402 177.750 176.094 0.423 0.000 1.035 315 V CA 0.191 62.689 62.300 0.329 0.000 1.084 315 V CB 0.856 32.872 31.823 0.320 0.000 0.953 315 V HN 0.911 nan 8.190 nan 0.000 0.483 316 T N 2.071 116.826 114.554 0.334 0.000 2.880 316 T HA 0.358 4.711 4.350 0.005 0.000 0.279 316 T C 1.151 175.759 174.700 -0.153 0.000 0.990 316 T CA -0.371 61.896 62.100 0.277 0.000 0.938 316 T CB 1.002 69.981 68.868 0.184 0.000 1.206 316 T HN 0.522 nan 8.240 nan 0.000 0.573 317 M N 0.268 119.601 119.600 -0.446 0.000 2.159 317 M HA -0.078 4.405 4.480 0.005 0.000 0.263 317 M C 0.386 176.428 176.300 -0.431 0.000 1.063 317 M CA 1.953 56.650 55.300 -1.005 0.000 1.110 317 M CB -0.157 32.149 32.600 -0.489 0.000 1.374 317 M HN 0.653 nan 8.290 nan 0.000 0.411 318 D N -1.007 119.292 120.400 -0.169 0.000 2.520 318 D HA 0.180 4.823 4.640 0.005 0.000 0.223 318 D C -0.252 176.025 176.300 -0.039 0.000 1.186 318 D CA 0.136 54.094 54.000 -0.070 0.000 0.821 318 D CB 0.746 41.521 40.800 -0.041 0.000 1.072 318 D HN 0.437 nan 8.370 nan 0.000 0.518 319 Q N 0.075 119.870 119.800 -0.008 0.000 2.435 319 Q HA 0.547 4.890 4.340 0.005 0.000 0.282 319 Q C -1.267 174.799 176.000 0.110 0.000 1.020 319 Q CA -0.950 54.834 55.803 -0.032 0.000 0.820 319 Q CB 2.911 31.629 28.738 -0.033 0.000 1.436 319 Q HN 0.086 nan 8.270 nan 0.000 0.395 320 F N -1.443 118.516 119.950 0.015 0.000 2.685 320 F HA 0.857 5.387 4.527 0.005 0.000 0.315 320 F C -1.548 174.259 175.800 0.012 0.000 1.126 320 F CA -1.334 56.690 58.000 0.039 0.000 0.950 320 F CB 1.309 40.371 39.000 0.102 0.000 1.360 320 F HN 0.369 nan 8.300 nan 0.000 0.469 321 M N 2.692 122.520 119.600 0.379 0.000 2.598 321 M HA 0.638 5.121 4.480 0.005 0.000 0.317 321 M C -1.315 175.123 176.300 0.230 0.000 1.179 321 M CA -0.680 54.736 55.300 0.193 0.000 0.936 321 M CB 2.197 34.850 32.600 0.088 0.000 1.713 321 M HN 0.714 nan 8.290 nan 0.000 0.460 322 I N 0.475 121.128 120.570 0.139 0.000 2.656 322 I HA 0.322 4.495 4.170 0.005 0.000 0.292 322 I C -1.312 174.882 176.117 0.129 0.000 1.144 322 I CA -0.549 60.828 61.300 0.128 0.000 1.038 322 I CB 1.618 39.707 38.000 0.148 0.000 1.244 322 I HN 0.700 nan 8.210 nan 0.000 0.420 323 H N 7.926 126.989 119.070 -0.013 0.000 2.705 323 H HA 0.462 5.021 4.556 0.005 0.000 0.291 323 H C -1.468 173.895 175.328 0.059 0.000 1.085 323 H CA -0.689 55.378 56.048 0.032 0.000 1.357 323 H CB 0.840 30.617 29.762 0.025 0.000 1.419 323 H HN 0.452 nan 8.280 nan 0.000 0.462 324 L N 7.417 128.729 121.223 0.149 0.000 2.334 324 L HA 0.269 4.612 4.340 0.005 0.000 0.275 324 L C -1.245 175.621 176.870 -0.006 0.000 1.036 324 L CA -2.127 52.715 54.840 0.003 0.000 0.807 324 L CB 1.905 43.989 42.059 0.042 0.000 1.231 324 L HN 0.616 nan 8.230 nan 0.000 0.438 325 P HA -0.032 nan 4.420 nan 0.000 0.219 325 P C -0.037 177.308 177.300 0.075 0.000 1.150 325 P CA 0.635 63.730 63.100 -0.007 0.000 0.814 325 P CB 0.283 31.952 31.700 -0.051 0.000 0.787 326 C N -0.734 118.515 119.300 -0.085 0.000 2.994 326 C HA 0.422 4.885 4.460 0.005 0.000 0.304 326 C C 0.254 174.789 174.990 -0.759 0.000 1.273 326 C CA -1.185 57.639 59.018 -0.324 0.000 1.537 326 C CB 1.724 29.334 27.740 -0.216 0.000 2.001 326 C HN 0.170 nan 8.230 nan 0.000 0.471 327 E N 0.969 120.315 120.200 -1.424 0.000 2.442 327 E HA 0.350 4.703 4.350 0.005 0.000 0.262 327 E C -0.413 175.817 176.600 -0.616 0.000 1.004 327 E CA 0.148 55.692 56.400 -1.427 0.000 0.928 327 E CB 0.638 29.393 29.700 -1.575 0.000 0.937 327 E HN 0.628 nan 8.360 nan 0.000 0.446 328 V N 1.175 120.838 119.914 -0.419 0.000 3.040 328 V HA 0.640 4.763 4.120 0.005 0.000 0.312 328 V C -2.654 173.338 176.094 -0.170 0.000 1.115 328 V CA -2.339 59.820 62.300 -0.235 0.000 0.998 328 V CB 1.310 33.038 31.823 -0.159 0.000 1.042 328 V HN 0.608 nan 8.190 nan 0.000 0.433 329 P HA 0.334 nan 4.420 nan 0.000 0.271 329 P C -0.177 177.098 177.300 -0.043 0.000 1.218 329 P CA -0.285 62.774 63.100 -0.069 0.000 0.780 329 P CB 0.313 31.982 31.700 -0.052 0.000 0.901 330 L N 1.442 122.656 121.223 -0.016 0.000 2.543 330 L HA 0.125 4.468 4.340 0.005 0.000 0.285 330 L C 1.777 178.648 176.870 0.001 0.000 1.236 330 L CA 1.169 56.013 54.840 0.007 0.000 0.871 330 L CB -0.873 41.205 42.059 0.032 0.000 1.121 330 L HN 0.866 nan 8.230 nan 0.000 0.501 331 G N 1.491 110.297 108.800 0.009 0.000 2.175 331 G HA2 -0.258 3.705 3.960 0.005 0.000 0.244 331 G HA3 -0.258 3.705 3.960 0.005 0.000 0.244 331 G C 0.459 175.369 174.900 0.016 0.000 0.982 331 G CA 0.202 45.312 45.100 0.015 0.000 0.641 331 G HN 0.606 nan 8.290 nan 0.000 0.527 335 T N 5.494 120.016 114.554 -0.053 0.000 2.771 335 T HA 0.587 4.940 4.350 0.005 0.000 0.281 335 T C 0.436 175.046 174.700 -0.150 0.000 0.982 335 T CA -0.200 61.857 62.100 -0.071 0.000 0.978 335 T CB 1.783 70.687 68.868 0.059 0.000 0.930 335 T HN 0.402 nan 8.240 nan 0.000 0.447 336 L N 3.180 124.233 121.223 -0.283 0.000 2.362 336 L HA 0.494 4.837 4.340 0.005 0.000 0.204 336 L C 0.318 177.147 176.870 -0.068 0.000 1.060 336 L CA 1.032 55.730 54.840 -0.236 0.000 0.827 336 L CB 0.132 41.793 42.059 -0.663 0.000 1.027 336 L HN 0.592 nan 8.230 nan 0.000 0.474 337 I N -0.819 119.614 120.570 -0.229 0.000 2.478 337 I HA 0.623 4.796 4.170 0.005 0.000 0.287 337 I C 0.172 176.106 176.117 -0.305 0.000 1.042 337 I CA -0.399 60.773 61.300 -0.213 0.000 1.067 337 I CB 1.523 39.426 38.000 -0.162 0.000 1.233 337 I HN 0.180 nan 8.210 nan 0.000 0.431 338 G N 4.964 113.567 108.800 -0.329 0.000 2.315 338 G HA2 0.036 3.999 3.960 0.005 0.000 0.296 338 G HA3 0.036 3.999 3.960 0.005 0.000 0.296 338 G C -1.656 173.237 174.900 -0.012 0.000 1.289 338 G CA -1.010 44.023 45.100 -0.112 0.000 0.996 338 G HN 0.688 nan 8.290 nan 0.000 0.487 339 R N 0.247 120.899 120.500 0.253 0.000 2.460 339 R HA 0.686 5.029 4.340 0.005 0.000 0.303 339 R C -0.740 175.643 176.300 0.138 0.000 0.968 339 R CA -0.481 55.775 56.100 0.260 0.000 0.889 339 R CB 1.095 31.566 30.300 0.286 0.000 1.123 339 R HN 0.547 nan 8.270 nan 0.000 0.455 340 Q N 2.772 122.627 119.800 0.091 0.000 2.290 340 Q HA 0.298 4.641 4.340 0.005 0.000 0.269 340 Q C 0.009 176.034 176.000 0.042 0.000 1.016 340 Q CA -0.096 55.737 55.803 0.050 0.000 0.754 340 Q CB 2.237 30.989 28.738 0.023 0.000 1.247 340 Q HN 1.034 nan 8.270 nan 0.000 0.451 341 G N 3.255 112.075 108.800 0.033 0.000 2.629 341 G HA2 -0.342 3.621 3.960 0.005 0.000 0.313 341 G HA3 -0.342 3.621 3.960 0.005 0.000 0.313 341 G C 0.132 175.053 174.900 0.035 0.000 1.217 341 G CA 0.550 45.665 45.100 0.024 0.000 0.994 341 G HN 0.708 nan 8.290 nan 0.000 0.549 342 D N 2.185 122.602 120.400 0.029 0.000 2.340 342 D HA 0.231 4.874 4.640 0.005 0.000 0.217 342 D C 0.593 176.924 176.300 0.052 0.000 1.081 342 D CA 0.457 54.477 54.000 0.033 0.000 0.842 342 D CB 0.338 41.149 40.800 0.019 0.000 0.934 342 D HN 0.407 nan 8.370 nan 0.000 0.511 343 E N 0.349 120.586 120.200 0.061 0.000 2.204 343 E HA 0.290 4.643 4.350 0.005 0.000 0.276 343 E C -0.970 175.720 176.600 0.149 0.000 0.974 343 E CA -0.714 55.730 56.400 0.074 0.000 0.815 343 E CB 2.248 31.962 29.700 0.024 0.000 1.119 343 E HN 0.125 nan 8.360 nan 0.000 0.393 344 Y N 1.846 122.151 120.300 0.008 0.000 2.386 344 Y HA 0.427 4.980 4.550 0.005 0.000 0.334 344 Y C -1.000 174.919 175.900 0.030 0.000 1.002 344 Y CA -0.674 57.438 58.100 0.020 0.000 1.068 344 Y CB 1.007 39.480 38.460 0.021 0.000 1.203 344 Y HN 0.424 nan 8.280 nan 0.000 0.443 345 I N 6.475 126.704 120.570 -0.568 0.000 2.328 345 I HA 0.268 4.441 4.170 0.005 0.000 0.287 345 I C -0.095 175.606 176.117 -0.695 0.000 1.012 345 I CA -0.536 60.527 61.300 -0.395 0.000 1.195 345 I CB 1.245 39.176 38.000 -0.116 0.000 1.350 345 I HN 0.662 nan 8.210 nan 0.000 0.464 346 S N 4.607 120.054 115.700 -0.422 0.000 2.617 346 S HA 0.439 4.912 4.470 0.005 0.000 0.269 346 S C 1.264 175.819 174.600 -0.074 0.000 1.292 346 S CA -0.203 57.874 58.200 -0.204 0.000 1.010 346 S CB 1.874 65.145 63.200 0.118 0.000 0.944 346 S HN 0.695 nan 8.310 nan 0.000 0.536 347 A N 2.003 124.805 122.820 -0.030 0.000 1.978 347 A HA -0.030 4.293 4.320 0.005 0.000 0.220 347 A C 2.179 179.749 177.584 -0.023 0.000 1.170 347 A CA 2.102 54.122 52.037 -0.027 0.000 0.636 347 A CB -1.795 17.200 19.000 -0.008 0.000 0.810 347 A HN 0.896 nan 8.150 nan 0.000 0.448 348 T N -0.644 113.917 114.554 0.011 0.000 2.746 348 T HA -0.148 4.205 4.350 0.005 0.000 0.267 348 T C 1.851 176.565 174.700 0.022 0.000 1.039 348 T CA 1.513 63.624 62.100 0.019 0.000 1.142 348 T CB -0.180 68.710 68.868 0.036 0.000 0.866 348 T HN 0.740 nan 8.240 nan 0.000 0.444 349 E N 0.547 120.775 120.200 0.047 0.000 2.077 349 E HA -0.124 4.229 4.350 0.005 0.000 0.193 349 E C 2.216 178.858 176.600 0.070 0.000 0.989 349 E CA 1.005 57.471 56.400 0.110 0.000 0.800 349 E CB -0.074 29.724 29.700 0.164 0.000 0.746 349 E HN 0.268 nan 8.360 nan 0.000 0.452 350 V N 1.512 121.370 119.914 -0.093 0.000 2.287 350 V HA -0.312 3.811 4.120 0.005 0.000 0.248 350 V C 2.535 178.438 176.094 -0.318 0.000 1.053 350 V CA 1.940 63.954 62.300 -0.477 0.000 1.027 350 V CB -1.003 30.555 31.823 -0.442 0.000 0.646 350 V HN 0.448 nan 8.190 nan 0.000 0.447 351 A N -0.366 122.358 122.820 -0.160 0.000 1.883 351 A HA -0.271 4.052 4.320 0.005 0.000 0.217 351 A C 2.196 179.739 177.584 -0.068 0.000 1.186 351 A CA 2.068 54.041 52.037 -0.106 0.000 0.624 351 A CB -0.523 18.452 19.000 -0.042 0.000 0.822 351 A HN 0.638 nan 8.150 nan 0.000 0.444 352 E N -1.787 118.403 120.200 -0.017 0.000 2.051 352 E HA -0.219 4.134 4.350 0.005 0.000 0.192 352 E C 1.902 178.511 176.600 0.015 0.000 0.991 352 E CA 1.482 57.889 56.400 0.012 0.000 0.799 352 E CB -0.330 29.402 29.700 0.052 0.000 0.748 352 E HN 0.775 nan 8.360 nan 0.000 0.449 353 Y N 1.209 121.470 120.300 -0.065 0.000 2.207 353 Y HA -0.200 4.353 4.550 0.005 0.000 0.287 353 Y C 2.130 177.953 175.900 -0.129 0.000 1.156 353 Y CA 1.527 59.596 58.100 -0.052 0.000 1.182 353 Y CB 0.149 38.611 38.460 0.003 0.000 0.979 353 Y HN -0.103 nan 8.280 nan 0.000 0.521 354 S N -0.486 115.166 115.700 -0.080 0.000 2.603 354 S HA 0.134 4.607 4.470 0.005 0.000 0.220 354 S C 1.276 175.791 174.600 -0.142 0.000 0.967 354 S CA 0.653 58.764 58.200 -0.148 0.000 0.920 354 S CB -0.485 62.590 63.200 -0.209 0.000 0.773 354 S HN 0.776 nan 8.310 nan 0.000 0.529 355 G N 1.737 110.462 108.800 -0.124 0.000 2.273 355 G HA2 -0.240 3.723 3.960 0.005 0.000 0.280 355 G HA3 -0.240 3.723 3.960 0.005 0.000 0.280 355 G C 0.113 174.966 174.900 -0.078 0.000 1.047 355 G CA 0.721 45.761 45.100 -0.099 0.000 0.869 355 G HN 0.557 nan 8.290 nan 0.000 0.502 356 T N -1.192 113.320 114.554 -0.069 0.000 2.572 356 T HA 0.767 5.120 4.350 0.005 0.000 0.274 356 T C -0.109 174.578 174.700 -0.020 0.000 0.949 356 T CA -0.028 62.041 62.100 -0.051 0.000 1.126 356 T CB 1.032 69.861 68.868 -0.064 0.000 1.478 356 T HN 1.174 nan 8.240 nan 0.000 0.492 357 I N 0.712 121.288 120.570 0.010 0.000 2.846 357 I HA 0.577 4.750 4.170 0.005 0.000 0.307 357 I C 1.109 177.285 176.117 0.099 0.000 1.053 357 I CA -1.168 60.177 61.300 0.076 0.000 1.050 357 I CB 2.029 40.109 38.000 0.134 0.000 1.239 357 I HN 0.714 nan 8.210 nan 0.000 0.439 358 N N 2.753 121.520 118.700 0.111 0.000 2.137 358 N HA -0.293 4.450 4.740 0.005 0.000 0.190 358 N C 1.308 176.863 175.510 0.076 0.000 1.017 358 N CA 1.859 54.940 53.050 0.051 0.000 0.859 358 N CB -1.062 37.429 38.487 0.007 0.000 1.002 358 N HN 0.809 nan 8.380 nan 0.000 0.428 359 Y N 0.796 121.111 120.300 0.025 0.000 2.139 359 Y HA -0.191 4.362 4.550 0.005 0.000 0.282 359 Y C 2.750 178.612 175.900 -0.063 0.000 1.179 359 Y CA 1.858 59.957 58.100 -0.001 0.000 1.161 359 Y CB -0.522 37.919 38.460 -0.032 0.000 0.970 359 Y HN 0.321 nan 8.280 nan 0.000 0.511 360 E N -0.145 120.128 120.200 0.121 0.000 2.107 360 E HA -0.147 4.206 4.350 0.005 0.000 0.191 360 E C 1.992 178.587 176.600 -0.007 0.000 0.982 360 E CA 0.904 57.319 56.400 0.025 0.000 0.809 360 E CB -0.033 29.664 29.700 -0.004 0.000 0.756 360 E HN 0.259 nan 8.360 nan 0.000 0.459 361 I N 2.311 122.869 120.570 -0.021 0.000 2.127 361 I HA -0.285 3.888 4.170 0.005 0.000 0.241 361 I C 2.678 178.779 176.117 -0.027 0.000 1.075 361 I CA 1.271 62.537 61.300 -0.057 0.000 1.334 361 I CB -1.314 36.633 38.000 -0.089 0.000 1.040 361 I HN 0.373 nan 8.210 nan 0.000 0.405 362 I N -1.852 118.707 120.570 -0.017 0.000 2.252 362 I HA -0.208 3.965 4.170 0.005 0.000 0.245 362 I C 2.571 178.673 176.117 -0.026 0.000 1.102 362 I CA 1.905 63.185 61.300 -0.034 0.000 1.385 362 I CB -1.153 36.837 38.000 -0.017 0.000 1.064 362 I HN 0.104 nan 8.210 nan 0.000 0.414 363 T N 1.116 115.663 114.554 -0.012 0.000 2.867 363 T HA -0.112 4.241 4.350 0.005 0.000 0.268 363 T C 1.729 176.453 174.700 0.041 0.000 1.057 363 T CA 2.116 64.210 62.100 -0.010 0.000 1.136 363 T CB -0.627 68.199 68.868 -0.069 0.000 0.874 363 T HN 0.717 nan 8.240 nan 0.000 0.466 364 T N -0.396 114.181 114.554 0.037 0.000 3.188 364 T HA 0.355 4.708 4.350 0.005 0.000 0.250 364 T C 0.643 175.400 174.700 0.095 0.000 1.077 364 T CA -0.331 61.811 62.100 0.070 0.000 0.967 364 T CB -0.825 68.066 68.868 0.040 0.000 1.006 364 T HN 0.383 nan 8.240 nan 0.000 0.552 365 I N 2.944 123.559 120.570 0.075 0.000 2.581 365 I HA 0.087 4.260 4.170 0.005 0.000 0.285 365 I C 1.014 177.215 176.117 0.140 0.000 1.129 365 I CA -0.271 61.078 61.300 0.081 0.000 1.397 365 I CB 0.435 38.437 38.000 0.004 0.000 1.399 365 I HN 0.205 nan 8.210 nan 0.000 0.537 366 S N 4.851 120.657 115.700 0.176 0.000 2.559 366 S HA 0.006 4.479 4.470 0.005 0.000 0.282 366 S C 1.087 175.899 174.600 0.354 0.000 1.336 366 S CA -0.169 58.190 58.200 0.265 0.000 1.037 366 S CB 0.330 63.652 63.200 0.204 0.000 0.853 366 S HN 0.415 nan 8.310 nan 0.000 0.523 367 F N 2.657 122.708 119.950 0.167 0.000 2.408 367 F HA 0.024 4.554 4.527 0.005 0.000 0.300 367 F C 2.307 178.247 175.800 0.232 0.000 1.090 367 F CA 1.111 59.284 58.000 0.288 0.000 1.427 367 F CB -0.470 38.697 39.000 0.277 0.000 1.070 367 F HN 0.710 nan 8.300 nan 0.000 0.549 368 R N -0.052 120.636 120.500 0.314 0.000 2.323 368 R HA 0.112 4.455 4.340 0.005 0.000 0.198 368 R C -0.235 176.138 176.300 0.122 0.000 0.988 368 R CA 0.338 56.563 56.100 0.209 0.000 1.041 368 R CB -0.565 29.835 30.300 0.167 0.000 0.926 368 R HN 0.074 nan 8.270 nan 0.000 0.476 369 V N 4.111 124.073 119.914 0.080 0.000 2.432 369 V HA 0.284 4.407 4.120 0.005 0.000 0.275 369 V C -1.980 174.045 176.094 -0.116 0.000 1.043 369 V CA -2.348 59.942 62.300 -0.016 0.000 0.925 369 V CB 1.317 33.121 31.823 -0.032 0.000 0.985 369 V HN 0.187 nan 8.190 nan 0.000 0.466 370 P HA 0.297 nan 4.420 nan 0.000 0.271 370 P C -0.784 176.313 177.300 -0.340 0.000 1.218 370 P CA -0.536 62.363 63.100 -0.336 0.000 0.780 370 P CB 0.805 32.112 31.700 -0.656 0.000 0.901 371 R N 1.878 122.169 120.500 -0.349 0.000 2.387 371 R HA 0.547 4.890 4.340 0.005 0.000 0.314 371 R C -0.238 175.750 176.300 -0.519 0.000 0.958 371 R CA -0.517 55.307 56.100 -0.461 0.000 0.846 371 R CB 0.563 30.541 30.300 -0.536 0.000 1.147 371 R HN 0.454 nan 8.270 nan 0.000 0.447 372 I N 4.331 124.606 120.570 -0.493 0.000 2.339 372 I HA 0.332 4.505 4.170 0.005 0.000 0.290 372 I C -0.620 175.195 176.117 -0.505 0.000 0.994 372 I CA -0.554 60.551 61.300 -0.325 0.000 1.191 372 I CB 0.844 38.773 38.000 -0.118 0.000 1.343 372 I HN 0.355 nan 8.210 nan 0.000 0.458 373 F N 6.606 126.566 119.950 0.017 0.000 2.415 373 F HA 0.468 4.998 4.527 0.005 0.000 0.348 373 F C 0.127 175.946 175.800 0.032 0.000 1.119 373 F CA -0.680 57.339 58.000 0.031 0.000 1.069 373 F CB 1.065 40.078 39.000 0.021 0.000 1.124 373 F HN 0.136 nan 8.300 nan 0.000 0.472 374 I N 3.446 124.110 120.570 0.158 0.000 2.404 374 I HA 0.499 4.672 4.170 0.005 0.000 0.293 374 I C -0.398 175.779 176.117 0.100 0.000 0.992 374 I CA -0.843 60.519 61.300 0.102 0.000 1.149 374 I CB 1.646 39.689 38.000 0.072 0.000 1.315 374 I HN 0.539 nan 8.210 nan 0.000 0.446 375 R N 4.570 125.107 120.500 0.062 0.000 2.538 375 R HA 0.411 4.754 4.340 0.005 0.000 0.292 375 R C -0.384 175.915 176.300 -0.001 0.000 1.008 375 R CA -0.412 55.703 56.100 0.025 0.000 0.896 375 R CB 0.597 30.906 30.300 0.015 0.000 1.187 375 R HN 0.687 nan 8.270 nan 0.000 0.440 376 N N 2.294 120.981 118.700 -0.021 0.000 2.721 376 N HA -0.234 4.509 4.740 0.005 0.000 0.249 376 N C 0.050 175.556 175.510 -0.006 0.000 1.072 376 N CA 0.894 53.929 53.050 -0.025 0.000 0.710 376 N CB -0.864 37.600 38.487 -0.038 0.000 0.993 376 N HN 1.136 nan 8.380 nan 0.000 0.547 380 V N 0.524 120.487 119.914 0.081 0.000 3.635 380 V HA 0.579 4.702 4.120 0.005 0.000 0.266 380 V C 0.301 176.445 176.094 0.083 0.000 1.316 380 V CA 0.896 63.237 62.300 0.068 0.000 1.060 380 V CB 0.879 32.737 31.823 0.059 0.000 0.820 380 V HN 0.869 nan 8.190 nan 0.000 0.447 381 E N -0.453 119.837 120.200 0.150 0.000 2.380 381 E HA 0.614 4.967 4.350 0.005 0.000 0.281 381 E C -2.180 174.581 176.600 0.268 0.000 0.999 381 E CA -0.509 55.991 56.400 0.166 0.000 0.800 381 E CB 3.008 32.767 29.700 0.098 0.000 1.228 381 E HN 0.044 nan 8.360 nan 0.000 0.436 382 V N 4.630 124.657 119.914 0.188 0.000 2.531 382 V HA 0.489 4.612 4.120 0.005 0.000 0.301 382 V C -0.386 175.792 176.094 0.140 0.000 1.034 382 V CA -0.595 61.803 62.300 0.162 0.000 0.865 382 V CB 1.569 33.458 31.823 0.110 0.000 0.995 382 V HN 0.570 nan 8.190 nan 0.000 0.424 383 I N 4.358 125.013 120.570 0.141 0.000 2.355 383 I HA 0.433 4.606 4.170 0.005 0.000 0.288 383 I C -0.367 175.672 176.117 -0.131 0.000 0.999 383 I CA -0.358 60.953 61.300 0.018 0.000 1.163 383 I CB 1.637 39.637 38.000 -0.000 0.000 1.316 383 I HN 0.523 nan 8.210 nan 0.000 0.454 384 N N 6.020 124.690 118.700 -0.051 0.000 2.626 384 N HA 0.241 4.984 4.740 0.005 0.000 0.242 384 N C 0.322 175.893 175.510 0.100 0.000 1.005 384 N CA -0.315 52.721 53.050 -0.023 0.000 0.905 384 N CB 0.484 39.007 38.487 0.060 0.000 1.128 384 N HN 0.432 nan 8.380 nan 0.000 0.512 385 Y N 1.820 122.177 120.300 0.096 0.000 2.315 385 Y HA -0.141 4.412 4.550 0.005 0.000 0.288 385 Y C 1.855 177.848 175.900 0.156 0.000 1.154 385 Y CA 0.531 58.716 58.100 0.140 0.000 1.229 385 Y CB 0.280 38.855 38.460 0.191 0.000 0.980 385 Y HN 0.468 nan 8.280 nan 0.000 0.540 386 L N -0.041 121.357 121.223 0.291 0.000 2.127 386 L HA -0.270 4.073 4.340 0.005 0.000 0.211 386 L C 1.644 178.628 176.870 0.190 0.000 1.089 386 L CA 0.939 55.912 54.840 0.221 0.000 0.757 386 L CB -0.519 41.654 42.059 0.190 0.000 0.899 386 L HN 0.340 nan 8.230 nan 0.000 0.434 387 N N -0.104 118.708 118.700 0.186 0.000 2.381 387 N HA -0.146 4.597 4.740 0.005 0.000 0.182 387 N C 1.247 176.847 175.510 0.150 0.000 1.025 387 N CA 1.024 54.170 53.050 0.160 0.000 0.888 387 N CB -0.185 38.390 38.487 0.146 0.000 0.965 387 N HN 0.377 nan 8.380 nan 0.000 0.438 388 D N 0.363 120.870 120.400 0.179 0.000 2.305 388 D HA 0.064 4.707 4.640 0.005 0.000 0.206 388 D C 1.269 177.646 176.300 0.129 0.000 0.974 388 D CA 0.042 54.138 54.000 0.160 0.000 0.871 388 D CB 0.582 41.505 40.800 0.206 0.000 0.947 388 D HN 0.398 nan 8.370 nan 0.000 0.516 389 I N 0.000 120.650 120.570 0.134 0.000 2.984 389 I HA 0.000 4.173 4.170 0.005 0.000 0.288 389 I CA 0.000 61.363 61.300 0.105 0.000 1.566 389 I CB 0.000 38.066 38.000 0.110 0.000 1.214 389 I HN 0.000 nan 8.210 nan 0.000 0.494