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 3jqp_1_D DATA FIRST_RESID 4 DATA SEQUENCE NNFINLYTVK NPLKCKIVDK INLVRPNSPN EVYHLEINHN GLFKYLEGHT DATA SEQUENCE CGIIPYYNXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXKQRCARLY DATA SEQUENCE SISSSNNMEN LSVAIKIHKY EQXXXXXNIT NYGYCSGFIK NLKINDDIYL DATA SEQUENCE TGAHGYFNLP NDAIQKNTNF IFIATGTGIS PYISFLKKLF AYDKNNLYNR DATA SEQUENCE NSNYTGYITI YYGVYNEDSI LYLNELEYFQ KMYPNNINIH YVFSYKQNSX DATA SEQUENCE XTSFYVQDEI YKRKTEFLNL FNNYKCELYI CGLKSIRYKV MDILKSHXXX DATA SEQUENCE DEKKKKRVHV EVY 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 4 N HA 0.000 nan 4.740 nan 0.000 0.220 4 N C 0.000 175.093 175.510 -0.695 0.000 1.280 4 N CA 0.000 52.811 53.050 -0.398 0.000 0.885 4 N CB 0.000 38.356 38.487 -0.218 0.000 1.341 5 N N 0.007 118.241 118.700 -0.777 0.000 2.726 5 N HA -0.173 4.565 4.740 -0.003 0.000 0.253 5 N C -0.626 174.642 175.510 -0.404 0.000 1.059 5 N CA 0.517 53.306 53.050 -0.434 0.000 0.701 5 N CB -1.394 36.978 38.487 -0.192 0.000 0.899 5 N HN 0.313 nan 8.380 nan 0.000 0.548 6 F N 0.437 120.368 119.950 -0.031 0.000 2.451 6 F HA 0.142 4.667 4.527 -0.004 0.000 0.299 6 F C 1.471 177.144 175.800 -0.211 0.000 1.101 6 F CA 0.110 58.035 58.000 -0.125 0.000 1.436 6 F CB -0.178 38.746 39.000 -0.127 0.000 1.074 6 F HN 0.201 nan 8.300 nan 0.000 0.553 7 I N 2.068 122.611 120.570 -0.045 0.000 3.076 7 I HA -0.293 3.875 4.170 -0.003 0.000 0.321 7 I C 0.728 176.769 176.117 -0.127 0.000 1.216 7 I CA 0.977 62.191 61.300 -0.145 0.000 1.460 7 I CB -0.560 37.393 38.000 -0.077 0.000 1.313 7 I HN 0.406 nan 8.210 nan 0.000 0.546 8 N N 2.862 121.454 118.700 -0.180 0.000 2.741 8 N HA -0.219 4.519 4.740 -0.003 0.000 0.251 8 N C 0.757 176.182 175.510 -0.142 0.000 1.112 8 N CA 0.277 53.264 53.050 -0.104 0.000 0.750 8 N CB -0.958 37.531 38.487 0.002 0.000 1.119 8 N HN 0.556 nan 8.380 nan 0.000 0.561 9 L N -1.529 119.551 121.223 -0.238 0.000 2.083 9 L HA -0.103 4.235 4.340 -0.003 0.000 0.209 9 L C 0.314 176.834 176.870 -0.583 0.000 1.083 9 L CA 1.341 55.929 54.840 -0.420 0.000 0.752 9 L CB -0.284 41.453 42.059 -0.537 0.000 0.899 9 L HN 0.222 nan 8.230 nan 0.000 0.433 10 Y N -0.251 119.970 120.300 -0.131 0.000 2.352 10 Y HA 0.418 4.966 4.550 -0.004 0.000 0.339 10 Y C 0.573 176.483 175.900 0.016 0.000 0.992 10 Y CA -1.068 57.008 58.100 -0.040 0.000 1.100 10 Y CB 1.550 40.002 38.460 -0.013 0.000 1.192 10 Y HN -0.117 nan 8.280 nan 0.000 0.458 11 T N -2.543 112.116 114.554 0.175 0.000 2.910 11 T HA 0.380 4.728 4.350 -0.003 0.000 0.287 11 T C 0.725 175.519 174.700 0.157 0.000 1.050 11 T CA -0.806 61.387 62.100 0.155 0.000 1.011 11 T CB 1.106 70.034 68.868 0.099 0.000 1.195 11 T HN 0.284 nan 8.240 nan 0.000 0.540 12 V N 1.301 121.297 119.914 0.136 0.000 2.392 12 V HA -0.168 3.950 4.120 -0.003 0.000 0.249 12 V C 2.684 178.858 176.094 0.132 0.000 1.059 12 V CA 1.865 64.243 62.300 0.130 0.000 1.051 12 V CB -0.994 30.890 31.823 0.102 0.000 0.658 12 V HN 0.866 nan 8.190 nan 0.000 0.455 13 K N 1.385 121.850 120.400 0.108 0.000 2.057 13 K HA -0.103 4.215 4.320 -0.003 0.000 0.207 13 K C 0.878 177.550 176.600 0.119 0.000 1.049 13 K CA 1.454 57.799 56.287 0.098 0.000 0.931 13 K CB -0.189 32.353 32.500 0.070 0.000 0.714 13 K HN 0.699 nan 8.250 nan 0.000 0.440 14 N N 0.381 119.160 118.700 0.132 0.000 2.727 14 N HA 0.192 4.930 4.740 -0.003 0.000 0.252 14 N C -3.147 172.499 175.510 0.226 0.000 1.283 14 N CA -1.397 51.751 53.050 0.162 0.000 0.782 14 N CB 1.486 40.055 38.487 0.138 0.000 1.199 14 N HN -0.161 nan 8.380 nan 0.000 0.520 15 P HA 0.151 nan 4.420 nan 0.000 0.274 15 P C -0.418 176.958 177.300 0.128 0.000 1.246 15 P CA -0.669 62.515 63.100 0.140 0.000 0.795 15 P CB 1.387 33.078 31.700 -0.016 0.000 1.006 16 L N 1.415 122.619 121.223 -0.032 0.000 2.277 16 L HA 0.354 4.692 4.340 -0.003 0.000 0.284 16 L C 0.418 177.155 176.870 -0.222 0.000 1.028 16 L CA -0.690 54.021 54.840 -0.214 0.000 0.835 16 L CB -0.012 41.624 42.059 -0.704 0.000 1.215 16 L HN 0.269 nan 8.230 nan 0.000 0.425 17 K N 4.960 125.208 120.400 -0.254 0.000 2.436 17 K HA 0.247 4.565 4.320 -0.003 0.000 0.282 17 K C -1.055 175.318 176.600 -0.379 0.000 1.044 17 K CA -0.078 55.845 56.287 -0.606 0.000 1.028 17 K CB 0.130 32.327 32.500 -0.507 0.000 0.919 17 K HN 0.773 nan 8.250 nan 0.000 0.474 18 C N 3.191 122.252 119.300 -0.398 0.000 3.028 18 C HA 0.603 5.061 4.460 -0.003 0.000 0.338 18 C C -1.021 173.844 174.990 -0.210 0.000 1.366 18 C CA -1.039 57.841 59.018 -0.229 0.000 1.610 18 C CB 1.906 29.535 27.740 -0.186 0.000 2.063 18 C HN 0.739 nan 8.230 nan 0.000 0.463 19 K N 1.347 121.663 120.400 -0.140 0.000 2.324 19 K HA 0.560 4.878 4.320 -0.003 0.000 0.253 19 K C -0.924 175.609 176.600 -0.112 0.000 0.932 19 K CA -0.442 55.774 56.287 -0.119 0.000 0.799 19 K CB 1.463 33.908 32.500 -0.091 0.000 1.154 19 K HN 0.477 nan 8.250 nan 0.000 0.425 20 I N 3.479 123.978 120.570 -0.117 0.000 2.416 20 I HA 0.036 4.204 4.170 -0.003 0.000 0.288 20 I C 1.303 177.362 176.117 -0.097 0.000 1.051 20 I CA 0.071 61.296 61.300 -0.125 0.000 1.375 20 I CB 0.997 38.904 38.000 -0.155 0.000 1.407 20 I HN 0.293 nan 8.210 nan 0.000 0.516 21 V N 4.285 124.148 119.914 -0.085 0.000 3.379 21 V HA 0.197 4.315 4.120 -0.003 0.000 0.249 21 V C 0.299 176.363 176.094 -0.050 0.000 1.184 21 V CA 0.732 62.998 62.300 -0.057 0.000 1.106 21 V CB 0.155 31.957 31.823 -0.036 0.000 0.826 21 V HN 0.722 nan 8.190 nan 0.000 0.465 22 D N -0.500 119.864 120.400 -0.060 0.000 2.609 22 D HA 0.401 5.039 4.640 -0.003 0.000 0.239 22 D C -1.233 175.023 176.300 -0.074 0.000 1.229 22 D CA -0.450 53.527 54.000 -0.039 0.000 0.808 22 D CB 2.588 43.407 40.800 0.030 0.000 1.448 22 D HN 0.036 nan 8.370 nan 0.000 0.433 23 K N 2.651 123.011 120.400 -0.066 0.000 2.690 23 K HA 0.482 4.800 4.320 -0.003 0.000 0.243 23 K C -1.382 175.217 176.600 -0.002 0.000 0.982 23 K CA -0.410 55.812 56.287 -0.109 0.000 0.955 23 K CB 0.525 32.872 32.500 -0.255 0.000 1.185 23 K HN 0.368 nan 8.250 nan 0.000 0.467 24 I N 2.875 123.520 120.570 0.126 0.000 2.406 24 I HA 0.186 4.354 4.170 -0.003 0.000 0.290 24 I C -0.129 176.107 176.117 0.197 0.000 0.999 24 I CA -1.087 60.304 61.300 0.151 0.000 1.124 24 I CB 1.628 39.701 38.000 0.122 0.000 1.289 24 I HN 0.499 nan 8.210 nan 0.000 0.441 25 N N 6.635 125.423 118.700 0.147 0.000 2.406 25 N HA 0.084 4.822 4.740 -0.003 0.000 0.274 25 N C 0.645 176.091 175.510 -0.107 0.000 1.249 25 N CA 0.403 53.438 53.050 -0.026 0.000 0.951 25 N CB 0.675 39.139 38.487 -0.039 0.000 1.241 25 N HN 0.652 nan 8.380 nan 0.000 0.485 26 L N 2.549 123.672 121.223 -0.167 0.000 2.376 26 L HA -0.029 4.309 4.340 -0.003 0.000 0.219 26 L C 0.614 177.380 176.870 -0.174 0.000 1.133 26 L CA 0.355 55.071 54.840 -0.206 0.000 0.816 26 L CB -0.028 41.860 42.059 -0.286 0.000 0.933 26 L HN 0.435 nan 8.230 nan 0.000 0.449 27 V N -3.166 116.645 119.914 -0.173 0.000 2.769 27 V HA 0.504 4.622 4.120 -0.003 0.000 0.312 27 V C -0.041 175.977 176.094 -0.127 0.000 1.058 27 V CA -1.152 61.063 62.300 -0.142 0.000 0.952 27 V CB 1.867 33.601 31.823 -0.148 0.000 1.019 27 V HN 0.030 nan 8.190 nan 0.000 0.445 28 R N 2.663 123.096 120.500 -0.111 0.000 2.549 28 R HA 0.510 4.848 4.340 -0.003 0.000 0.259 28 R C -1.818 174.421 176.300 -0.102 0.000 1.095 28 R CA -1.551 54.491 56.100 -0.098 0.000 1.148 28 R CB 0.374 30.619 30.300 -0.091 0.000 1.181 28 R HN 0.507 nan 8.270 nan 0.000 0.571 29 P HA -0.098 nan 4.420 nan 0.000 0.221 29 P C -0.227 177.018 177.300 -0.092 0.000 1.145 29 P CA 1.339 64.390 63.100 -0.082 0.000 0.795 29 P CB 0.144 31.805 31.700 -0.064 0.000 0.775 30 N N -1.423 117.215 118.700 -0.103 0.000 2.314 30 N HA 0.041 4.780 4.740 -0.003 0.000 0.200 30 N C -0.018 175.409 175.510 -0.139 0.000 1.135 30 N CA -0.111 52.871 53.050 -0.113 0.000 0.835 30 N CB 0.032 38.449 38.487 -0.117 0.000 0.989 30 N HN -0.035 nan 8.380 nan 0.000 0.478 31 S N 0.991 116.603 115.700 -0.146 0.000 2.475 31 S HA 0.232 4.700 4.470 -0.003 0.000 0.281 31 S C -1.474 172.993 174.600 -0.222 0.000 1.198 31 S CA -1.779 56.314 58.200 -0.179 0.000 1.063 31 S CB 0.817 63.927 63.200 -0.150 0.000 0.972 31 S HN 0.081 nan 8.310 nan 0.000 0.486 32 P HA -0.006 nan 4.420 nan 0.000 0.223 32 P C -0.009 177.157 177.300 -0.224 0.000 1.151 32 P CA 0.661 63.575 63.100 -0.311 0.000 0.787 32 P CB -0.022 31.379 31.700 -0.500 0.000 0.788 33 N N 0.712 119.280 118.700 -0.220 0.000 2.327 33 N HA 0.138 4.876 4.740 -0.003 0.000 0.257 33 N C 0.070 175.474 175.510 -0.177 0.000 1.281 33 N CA 0.115 53.060 53.050 -0.174 0.000 0.942 33 N CB 0.321 38.718 38.487 -0.151 0.000 1.199 33 N HN 0.109 nan 8.380 nan 0.000 0.532 34 E N 0.011 120.092 120.200 -0.198 0.000 2.287 34 E HA 0.432 4.780 4.350 -0.003 0.000 0.274 34 E C -2.027 174.364 176.600 -0.348 0.000 0.896 34 E CA -0.555 55.675 56.400 -0.285 0.000 0.788 34 E CB 1.321 30.878 29.700 -0.237 0.000 1.244 34 E HN 0.239 nan 8.360 nan 0.000 0.408 35 V N 5.336 124.986 119.914 -0.441 0.000 2.733 35 V HA 0.524 4.642 4.120 -0.003 0.000 0.306 35 V C -2.027 173.789 176.094 -0.463 0.000 1.084 35 V CA -0.409 61.670 62.300 -0.367 0.000 0.905 35 V CB 1.284 32.998 31.823 -0.182 0.000 1.010 35 V HN 0.690 nan 8.190 nan 0.000 0.424 36 Y N 4.910 125.138 120.300 -0.120 0.000 2.330 36 Y HA 0.548 5.097 4.550 -0.002 0.000 0.336 36 Y C 0.279 176.118 175.900 -0.101 0.000 1.036 36 Y CA -0.266 57.762 58.100 -0.119 0.000 1.125 36 Y CB 1.405 39.771 38.460 -0.157 0.000 1.194 36 Y HN 0.899 nan 8.280 nan 0.000 0.469 37 H N 3.624 122.694 119.070 -0.000 0.000 2.646 37 H HA 0.499 5.053 4.556 -0.004 0.000 0.325 37 H C -1.394 173.925 175.328 -0.016 0.000 1.075 37 H CA -0.284 55.746 56.048 -0.029 0.000 1.421 37 H CB 0.518 30.241 29.762 -0.066 0.000 1.461 37 H HN 0.594 nan 8.280 nan 0.000 0.525 38 L N 4.732 125.621 121.223 -0.556 0.000 2.341 38 L HA 0.328 4.667 4.340 -0.003 0.000 0.278 38 L C -0.095 176.444 176.870 -0.552 0.000 1.005 38 L CA -0.711 53.863 54.840 -0.443 0.000 0.818 38 L CB 1.846 43.709 42.059 -0.326 0.000 1.259 38 L HN 0.687 nan 8.230 nan 0.000 0.418 39 E N 4.020 124.040 120.200 -0.300 0.000 2.115 39 E HA 0.488 4.836 4.350 -0.003 0.000 0.282 39 E C -1.201 175.319 176.600 -0.133 0.000 0.987 39 E CA -0.475 55.831 56.400 -0.156 0.000 0.797 39 E CB 1.240 30.938 29.700 -0.004 0.000 1.086 39 E HN 0.462 nan 8.360 nan 0.000 0.397 40 I N 3.891 124.385 120.570 -0.126 0.000 2.474 40 I HA 0.210 4.378 4.170 -0.003 0.000 0.294 40 I C -0.234 175.876 176.117 -0.011 0.000 1.005 40 I CA -0.971 60.260 61.300 -0.115 0.000 1.113 40 I CB 1.725 39.608 38.000 -0.196 0.000 1.289 40 I HN 0.403 nan 8.210 nan 0.000 0.436 41 N N 4.293 122.981 118.700 -0.019 0.000 2.457 41 N HA 0.197 4.935 4.740 -0.003 0.000 0.250 41 N C 0.023 175.550 175.510 0.028 0.000 0.982 41 N CA -0.352 52.703 53.050 0.008 0.000 0.941 41 N CB 0.403 38.865 38.487 -0.042 0.000 1.120 41 N HN 0.619 nan 8.380 nan 0.000 0.505 42 H N 1.510 120.541 119.070 -0.065 0.000 2.784 42 H HA 0.449 5.004 4.556 -0.002 0.000 0.273 42 H C -0.030 175.291 175.328 -0.012 0.000 1.112 42 H CA -0.436 55.580 56.048 -0.052 0.000 1.162 42 H CB -0.267 29.484 29.762 -0.017 0.000 1.586 42 H HN 0.585 nan 8.280 nan 0.000 0.548 43 N N -0.033 118.478 118.700 -0.314 0.000 2.800 43 N HA -0.209 4.529 4.740 -0.003 0.000 0.250 43 N C 1.170 176.524 175.510 -0.261 0.000 1.078 43 N CA 0.677 53.593 53.050 -0.223 0.000 0.804 43 N CB -1.085 37.347 38.487 -0.092 0.000 1.135 43 N HN 0.815 nan 8.380 nan 0.000 0.565 44 G N -1.413 107.041 108.800 -0.576 0.000 2.184 44 G HA2 -0.340 3.618 3.960 -0.003 0.000 0.264 44 G HA3 -0.340 3.618 3.960 -0.003 0.000 0.264 44 G C 0.670 175.584 174.900 0.024 0.000 0.975 44 G CA 0.596 45.527 45.100 -0.281 0.000 0.642 44 G HN 0.260 nan 8.290 nan 0.000 0.536 45 L N -0.747 120.538 121.223 0.104 0.000 2.209 45 L HA 0.452 4.790 4.340 -0.003 0.000 0.207 45 L C 1.355 178.437 176.870 0.353 0.000 1.094 45 L CA 0.622 55.592 54.840 0.217 0.000 0.790 45 L CB -0.258 41.901 42.059 0.167 0.000 0.932 45 L HN 0.339 nan 8.230 nan 0.000 0.447 46 F N 2.053 122.244 119.950 0.403 0.000 2.466 46 F HA 0.175 4.700 4.527 -0.003 0.000 0.363 46 F C 0.579 176.470 175.800 0.152 0.000 1.109 46 F CA -0.296 57.803 58.000 0.164 0.000 1.161 46 F CB -0.003 38.883 39.000 -0.189 0.000 1.117 46 F HN -0.195 nan 8.300 nan 0.000 0.539 47 K N 7.526 127.840 120.400 -0.143 0.000 2.183 47 K HA 0.296 4.614 4.320 -0.003 0.000 0.274 47 K C -1.168 175.154 176.600 -0.465 0.000 1.009 47 K CA -0.447 55.653 56.287 -0.312 0.000 0.888 47 K CB 1.733 34.164 32.500 -0.116 0.000 1.078 47 K HN 0.751 nan 8.250 nan 0.000 0.459 48 Y N -0.666 119.203 120.300 -0.719 0.000 2.656 48 Y HA 0.573 5.122 4.550 -0.001 0.000 0.334 48 Y C -1.569 174.201 175.900 -0.218 0.000 1.179 48 Y CA -1.349 56.550 58.100 -0.336 0.000 1.050 48 Y CB 1.048 39.547 38.460 0.066 0.000 1.308 48 Y HN 0.319 nan 8.280 nan 0.000 0.456 49 L N 2.351 123.885 121.223 0.518 0.000 2.325 49 L HA 0.457 4.795 4.340 -0.003 0.000 0.278 49 L C -0.503 176.544 176.870 0.296 0.000 1.023 49 L CA -1.048 53.939 54.840 0.244 0.000 0.811 49 L CB 1.716 43.855 42.059 0.133 0.000 1.249 49 L HN 0.679 nan 8.230 nan 0.000 0.431 50 E N 1.687 122.021 120.200 0.224 0.000 2.652 50 E HA 0.189 4.537 4.350 -0.003 0.000 0.255 50 E C 0.914 177.720 176.600 0.343 0.000 0.952 50 E CA 1.588 58.160 56.400 0.287 0.000 0.947 50 E CB 0.165 30.019 29.700 0.256 0.000 0.912 50 E HN 0.769 nan 8.360 nan 0.000 0.489 51 G N 2.392 111.322 108.800 0.216 0.000 2.213 51 G HA2 -0.308 3.650 3.960 -0.003 0.000 0.236 51 G HA3 -0.308 3.650 3.960 -0.003 0.000 0.236 51 G C 0.172 175.185 174.900 0.189 0.000 0.991 51 G CA 0.129 45.324 45.100 0.158 0.000 0.629 51 G HN 0.699 nan 8.290 nan 0.000 0.517 52 H N 0.226 119.410 119.070 0.189 0.000 2.703 52 H HA 0.536 5.089 4.556 -0.004 0.000 0.377 52 H C 0.394 175.748 175.328 0.044 0.000 1.392 52 H CA 1.284 57.417 56.048 0.142 0.000 1.458 52 H CB 0.901 30.772 29.762 0.181 0.000 1.529 52 H HN 0.155 nan 8.280 nan 0.000 0.619 53 T N 0.855 115.542 114.554 0.222 0.000 2.916 53 T HA 0.381 4.729 4.350 -0.003 0.000 0.298 53 T C -0.980 173.784 174.700 0.108 0.000 1.031 53 T CA -0.750 61.402 62.100 0.088 0.000 0.993 53 T CB 0.042 68.950 68.868 0.066 0.000 1.045 53 T HN 0.746 nan 8.240 nan 0.000 0.454 54 C N 2.423 121.742 119.300 0.032 0.000 2.397 54 C HA 1.023 5.481 4.460 -0.003 0.000 0.343 54 C C 0.933 176.003 174.990 0.134 0.000 1.188 54 C CA -0.726 58.330 59.018 0.063 0.000 1.992 54 C CB 0.211 27.794 27.740 -0.261 0.000 2.358 54 C HN 1.012 nan 8.230 nan 0.000 0.518 55 G N 1.221 110.156 108.800 0.225 0.000 2.412 55 G HA2 0.696 4.654 3.960 -0.003 0.000 0.318 55 G HA3 0.696 4.654 3.960 -0.003 0.000 0.318 55 G C -1.019 173.955 174.900 0.122 0.000 1.146 55 G CA -0.714 44.480 45.100 0.157 0.000 0.882 55 G HN 0.907 nan 8.290 nan 0.000 0.501 56 I N 1.119 121.770 120.570 0.135 0.000 2.499 56 I HA 0.262 4.430 4.170 -0.003 0.000 0.288 56 I C -0.925 175.224 176.117 0.053 0.000 1.048 56 I CA -0.654 60.711 61.300 0.109 0.000 1.062 56 I CB 2.304 40.405 38.000 0.170 0.000 1.238 56 I HN 0.209 nan 8.210 nan 0.000 0.426 57 I N 8.517 129.087 120.570 -0.001 0.000 2.304 57 I HA 0.319 4.487 4.170 -0.003 0.000 0.291 57 I C -1.901 174.003 176.117 -0.354 0.000 1.018 57 I CA -1.405 59.861 61.300 -0.058 0.000 1.260 57 I CB 0.410 38.449 38.000 0.064 0.000 1.390 57 I HN 0.284 nan 8.210 nan 0.000 0.475 58 P HA -0.147 nan 4.420 nan 0.000 0.281 58 P C -0.646 175.905 177.300 -1.249 0.000 1.461 58 P CA 0.373 62.578 63.100 -1.491 0.000 0.967 58 P CB 0.044 30.980 31.700 -1.272 0.000 1.357 59 Y N -1.500 118.366 120.300 -0.723 0.000 2.865 59 Y HA 0.118 4.666 4.550 -0.003 0.000 0.338 59 Y C 0.561 176.386 175.900 -0.124 0.000 1.269 59 Y CA 0.921 58.844 58.100 -0.295 0.000 1.585 59 Y CB -1.025 37.381 38.460 -0.089 0.000 1.224 59 Y HN 0.206 nan 8.280 nan 0.000 0.554 60 Y N 2.620 122.864 120.300 -0.093 0.000 2.597 60 Y HA 0.573 5.120 4.550 -0.004 0.000 0.340 60 Y C -0.647 175.106 175.900 -0.246 0.000 1.097 60 Y CA -1.102 56.846 58.100 -0.253 0.000 1.037 60 Y CB 2.041 40.158 38.460 -0.572 0.000 1.305 60 Y HN 0.836 nan 8.280 nan 0.000 0.463 97 Q N 1.996 121.774 119.800 -0.036 0.000 2.309 97 Q HA 0.408 4.746 4.340 -0.003 0.000 0.270 97 Q C -1.351 174.658 176.000 0.016 0.000 1.023 97 Q CA -0.867 54.919 55.803 -0.027 0.000 0.758 97 Q CB 1.745 30.451 28.738 -0.053 0.000 1.247 97 Q HN 0.284 nan 8.270 nan 0.000 0.455 98 R N 1.036 121.540 120.500 0.006 0.000 3.171 98 R HA 0.511 4.849 4.340 -0.003 0.000 0.241 98 R C -1.028 175.318 176.300 0.077 0.000 1.421 98 R CA -0.344 55.790 56.100 0.055 0.000 1.444 98 R CB 0.332 30.662 30.300 0.049 0.000 1.247 98 R HN 0.475 nan 8.270 nan 0.000 0.636 99 C N 2.073 121.440 119.300 0.111 0.000 2.382 99 C HA 0.843 5.301 4.460 -0.003 0.000 0.327 99 C C 0.206 175.287 174.990 0.151 0.000 1.250 99 C CA -0.162 58.913 59.018 0.095 0.000 1.707 99 C CB 1.133 28.891 27.740 0.030 0.000 2.272 99 C HN 0.898 nan 8.230 nan 0.000 0.506 100 A N 4.227 127.098 122.820 0.085 0.000 2.356 100 A HA 0.950 5.268 4.320 -0.003 0.000 0.323 100 A C -0.762 176.829 177.584 0.011 0.000 1.119 100 A CA -0.550 51.527 52.037 0.067 0.000 0.790 100 A CB 0.981 20.015 19.000 0.057 0.000 1.273 100 A HN 0.792 nan 8.150 nan 0.000 0.452 101 R N -0.011 120.483 120.500 -0.010 0.000 2.668 101 R HA 0.696 5.034 4.340 -0.003 0.000 0.279 101 R C -0.821 175.238 176.300 -0.402 0.000 0.976 101 R CA -0.746 55.233 56.100 -0.201 0.000 0.978 101 R CB 0.938 31.131 30.300 -0.178 0.000 1.133 101 R HN 0.666 nan 8.270 nan 0.000 0.484 102 L N 2.483 123.335 121.223 -0.618 0.000 2.343 102 L HA 0.515 4.853 4.340 -0.003 0.000 0.275 102 L C -0.904 175.370 176.870 -0.994 0.000 1.056 102 L CA -0.565 53.941 54.840 -0.558 0.000 0.804 102 L CB 0.808 42.638 42.059 -0.381 0.000 1.203 102 L HN 0.533 nan 8.230 nan 0.000 0.440 103 Y N -0.220 119.990 120.300 -0.150 0.000 2.470 103 Y HA 0.240 4.788 4.550 -0.005 0.000 0.341 103 Y C 0.054 175.856 175.900 -0.163 0.000 1.021 103 Y CA -0.912 57.085 58.100 -0.171 0.000 1.025 103 Y CB 2.097 40.477 38.460 -0.133 0.000 1.266 103 Y HN 0.405 nan 8.280 nan 0.000 0.448 104 S N 4.108 119.797 115.700 -0.019 0.000 2.510 104 S HA 0.302 4.770 4.470 -0.003 0.000 0.279 104 S C 0.118 174.657 174.600 -0.101 0.000 1.284 104 S CA -0.641 57.517 58.200 -0.070 0.000 1.059 104 S CB 0.040 63.185 63.200 -0.092 0.000 0.901 104 S HN 0.326 nan 8.310 nan 0.000 0.491 105 I N 3.266 123.731 120.570 -0.175 0.000 2.710 105 I HA 0.004 4.173 4.170 -0.003 0.000 0.286 105 I C 1.371 177.361 176.117 -0.213 0.000 1.181 105 I CA 0.340 61.475 61.300 -0.276 0.000 1.430 105 I CB 0.389 38.089 38.000 -0.500 0.000 1.367 105 I HN 0.823 nan 8.210 nan 0.000 0.577 106 S N 2.131 117.722 115.700 -0.182 0.000 2.559 106 S HA 0.124 4.592 4.470 -0.003 0.000 0.226 106 S C 0.550 175.056 174.600 -0.157 0.000 1.000 106 S CA -0.516 57.553 58.200 -0.219 0.000 0.948 106 S CB 0.053 63.103 63.200 -0.250 0.000 0.870 106 S HN 0.695 nan 8.310 nan 0.000 0.497 107 S N 1.300 116.963 115.700 -0.061 0.000 2.672 107 S HA 0.678 5.146 4.470 -0.003 0.000 0.276 107 S C -0.062 174.635 174.600 0.161 0.000 1.207 107 S CA -0.598 57.643 58.200 0.067 0.000 1.002 107 S CB 1.410 64.678 63.200 0.113 0.000 0.998 107 S HN 0.238 nan 8.310 nan 0.000 0.542 108 S N 0.061 115.868 115.700 0.178 0.000 2.617 108 S HA 0.302 4.770 4.470 -0.003 0.000 0.283 108 S C 1.137 175.824 174.600 0.144 0.000 1.189 108 S CA -0.710 57.589 58.200 0.166 0.000 1.036 108 S CB 0.611 63.893 63.200 0.137 0.000 1.014 108 S HN 0.707 nan 8.310 nan 0.000 0.522 109 N N 3.555 122.263 118.700 0.013 0.000 2.018 109 N HA -0.190 4.549 4.740 -0.003 0.000 0.196 109 N C 1.627 177.084 175.510 -0.089 0.000 1.043 109 N CA 2.222 55.145 53.050 -0.211 0.000 0.856 109 N CB -0.793 37.554 38.487 -0.234 0.000 1.042 109 N HN 0.838 nan 8.380 nan 0.000 0.423 110 N N 0.625 119.311 118.700 -0.023 0.000 2.133 110 N HA -0.223 4.515 4.740 -0.003 0.000 0.193 110 N C 0.414 175.943 175.510 0.031 0.000 1.012 110 N CA 0.843 53.896 53.050 0.004 0.000 0.871 110 N CB -0.875 37.625 38.487 0.023 0.000 1.011 110 N HN 0.377 nan 8.380 nan 0.000 0.435 111 M N 0.746 120.386 119.600 0.068 0.000 2.251 111 M HA -0.032 4.446 4.480 -0.003 0.000 0.343 111 M C 1.639 177.996 176.300 0.095 0.000 1.245 111 M CA 0.090 55.442 55.300 0.088 0.000 1.061 111 M CB 0.636 33.311 32.600 0.126 0.000 1.723 111 M HN 0.104 nan 8.290 nan 0.000 0.449 112 E N 2.859 123.094 120.200 0.058 0.000 2.026 112 E HA -0.184 4.164 4.350 -0.003 0.000 0.206 112 E C 0.137 176.772 176.600 0.058 0.000 1.028 112 E CA 1.643 58.059 56.400 0.025 0.000 0.845 112 E CB 0.281 29.982 29.700 0.002 0.000 0.772 112 E HN 0.612 nan 8.360 nan 0.000 0.462 113 N N -0.142 118.617 118.700 0.098 0.000 2.458 113 N HA 0.288 5.026 4.740 -0.003 0.000 0.271 113 N C -0.456 175.197 175.510 0.237 0.000 1.210 113 N CA -0.369 52.782 53.050 0.169 0.000 0.978 113 N CB 1.024 39.561 38.487 0.083 0.000 1.206 113 N HN 0.101 nan 8.380 nan 0.000 0.536 114 L N -1.666 119.663 121.223 0.178 0.000 2.332 114 L HA 0.802 5.140 4.340 -0.003 0.000 0.269 114 L C 0.182 176.986 176.870 -0.109 0.000 1.016 114 L CA -0.746 54.089 54.840 -0.008 0.000 0.809 114 L CB 1.269 43.158 42.059 -0.284 0.000 1.280 114 L HN 0.587 nan 8.230 nan 0.000 0.447 115 S N -0.121 115.493 115.700 -0.145 0.000 2.599 115 S HA 0.958 5.426 4.470 -0.003 0.000 0.287 115 S C -0.940 173.536 174.600 -0.208 0.000 1.105 115 S CA -0.704 57.385 58.200 -0.185 0.000 0.899 115 S CB 1.848 65.054 63.200 0.010 0.000 1.100 115 S HN 0.833 nan 8.310 nan 0.000 0.482 116 V N 0.352 120.120 119.914 -0.243 0.000 2.924 116 V HA 0.742 4.861 4.120 -0.003 0.000 0.300 116 V C -0.889 175.143 176.094 -0.104 0.000 1.227 116 V CA -0.327 61.880 62.300 -0.155 0.000 0.954 116 V CB 2.048 33.738 31.823 -0.221 0.000 1.055 116 V HN 1.433 nan 8.190 nan 0.000 0.429 117 A N 6.222 129.063 122.820 0.035 0.000 2.271 117 A HA 0.909 5.227 4.320 -0.003 0.000 0.317 117 A C -0.878 176.698 177.584 -0.013 0.000 1.245 117 A CA -0.352 51.714 52.037 0.047 0.000 0.857 117 A CB 0.520 19.619 19.000 0.165 0.000 1.175 117 A HN 0.720 nan 8.150 nan 0.000 0.512 118 I N 2.546 123.068 120.570 -0.080 0.000 2.410 118 I HA 0.282 4.450 4.170 -0.003 0.000 0.286 118 I C 0.219 176.313 176.117 -0.038 0.000 1.009 118 I CA -0.512 60.725 61.300 -0.106 0.000 1.111 118 I CB 1.878 39.687 38.000 -0.319 0.000 1.262 118 I HN 0.706 nan 8.210 nan 0.000 0.443 119 K N 5.843 126.253 120.400 0.015 0.000 2.270 119 K HA 0.403 4.721 4.320 -0.003 0.000 0.276 119 K C -0.881 175.682 176.600 -0.062 0.000 1.023 119 K CA -0.356 55.887 56.287 -0.073 0.000 0.955 119 K CB 0.792 33.228 32.500 -0.106 0.000 0.975 119 K HN 0.421 nan 8.250 nan 0.000 0.471 120 I N 5.301 125.803 120.570 -0.113 0.000 2.330 120 I HA 0.113 4.281 4.170 -0.003 0.000 0.286 120 I C -0.057 176.079 176.117 0.031 0.000 1.025 120 I CA -0.258 61.035 61.300 -0.011 0.000 1.197 120 I CB 0.771 38.743 38.000 -0.047 0.000 1.358 120 I HN 0.528 nan 8.210 nan 0.000 0.467 121 H N 6.745 125.920 119.070 0.175 0.000 2.683 121 H HA 0.432 4.976 4.556 -0.019 0.000 0.339 121 H C -0.355 175.148 175.328 0.291 0.000 1.081 121 H CA -0.172 56.002 56.048 0.211 0.000 1.432 121 H CB 0.926 30.815 29.762 0.212 0.000 1.462 121 H HN 0.459 nan 8.280 nan 0.000 0.557 122 K N 2.483 123.056 120.400 0.288 0.000 2.480 122 K HA 0.453 4.771 4.320 -0.003 0.000 0.258 122 K C -1.342 175.328 176.600 0.118 0.000 0.990 122 K CA -0.942 55.386 56.287 0.068 0.000 0.857 122 K CB 2.441 34.913 32.500 -0.048 0.000 1.384 122 K HN 0.524 nan 8.250 nan 0.000 0.446 123 Y N -1.803 118.482 120.300 -0.025 0.000 2.588 123 Y HA 0.599 5.146 4.550 -0.005 0.000 0.343 123 Y C -0.580 175.295 175.900 -0.042 0.000 1.065 123 Y CA -1.133 56.961 58.100 -0.010 0.000 1.038 123 Y CB 1.355 39.826 38.460 0.017 0.000 1.297 123 Y HN 0.836 nan 8.280 nan 0.000 0.467 124 E N 0.286 120.590 120.200 0.173 0.000 8.504 124 E HA -0.183 4.165 4.350 -0.003 0.000 0.309 124 E C -1.069 175.535 176.600 0.006 0.000 1.447 124 E CA 0.398 56.848 56.400 0.083 0.000 2.537 124 E CB -0.571 29.179 29.700 0.083 0.000 1.294 124 E HN 0.792 nan 8.360 nan 0.000 0.437 132 I N -0.032 120.500 120.570 -0.062 0.000 2.833 132 I HA 0.484 4.652 4.170 -0.003 0.000 0.286 132 I C -0.729 175.294 176.117 -0.157 0.000 1.287 132 I CA -0.456 60.792 61.300 -0.087 0.000 1.046 132 I CB 1.247 39.219 38.000 -0.046 0.000 1.612 132 I HN 0.112 nan 8.210 nan 0.000 0.585 133 T N 3.076 117.488 114.554 -0.236 0.000 2.811 133 T HA 0.317 4.665 4.350 -0.003 0.000 0.309 133 T C 0.175 174.452 174.700 -0.704 0.000 1.005 133 T CA -0.241 61.615 62.100 -0.407 0.000 0.955 133 T CB 0.137 68.786 68.868 -0.366 0.000 0.970 133 T HN 0.466 nan 8.240 nan 0.000 0.496 134 N N 2.384 120.594 118.700 -0.817 0.000 2.515 134 N HA 0.348 5.086 4.740 -0.003 0.000 0.279 134 N C -0.931 173.967 175.510 -1.019 0.000 1.164 134 N CA -0.243 52.281 53.050 -0.877 0.000 0.982 134 N CB 1.308 39.199 38.487 -0.994 0.000 1.170 134 N HN 0.522 nan 8.380 nan 0.000 0.474 135 Y N -0.892 119.260 120.300 -0.247 0.000 2.446 135 Y HA 0.339 4.885 4.550 -0.007 0.000 0.345 135 Y C 1.202 177.208 175.900 0.176 0.000 0.984 135 Y CA -1.136 56.946 58.100 -0.030 0.000 1.058 135 Y CB 1.478 39.961 38.460 0.037 0.000 1.220 135 Y HN 0.513 nan 8.280 nan 0.000 0.455 136 G N 1.318 110.389 108.800 0.451 0.000 2.460 136 G HA2 -0.222 3.736 3.960 -0.003 0.000 0.230 136 G HA3 -0.222 3.736 3.960 -0.003 0.000 0.230 136 G C 0.362 175.482 174.900 0.366 0.000 1.248 136 G CA 0.087 45.417 45.100 0.382 0.000 0.863 136 G HN 0.862 nan 8.290 nan 0.000 0.549 137 Y N 1.580 122.012 120.300 0.220 0.000 1.993 137 Y HA -0.291 4.255 4.550 -0.006 0.000 0.267 137 Y C 2.769 178.796 175.900 0.212 0.000 1.155 137 Y CA 2.138 60.369 58.100 0.219 0.000 1.105 137 Y CB -0.809 37.746 38.460 0.158 0.000 0.960 137 Y HN 0.491 nan 8.280 nan 0.000 0.486 138 C N -0.187 119.099 119.300 -0.023 0.000 2.432 138 C HA -0.055 4.403 4.460 -0.003 0.000 0.280 138 C C 2.913 177.938 174.990 0.058 0.000 1.353 138 C CA 1.485 60.453 59.018 -0.083 0.000 1.766 138 C CB -1.729 26.075 27.740 0.107 0.000 1.924 138 C HN 0.709 nan 8.230 nan 0.000 0.509 139 S N 0.327 116.108 115.700 0.136 0.000 2.383 139 S HA -0.021 4.447 4.470 -0.003 0.000 0.227 139 S C 1.962 176.537 174.600 -0.040 0.000 1.026 139 S CA 1.489 59.753 58.200 0.107 0.000 0.981 139 S CB -0.535 62.818 63.200 0.254 0.000 0.818 139 S HN 0.837 nan 8.310 nan 0.000 0.472 140 G N 0.382 109.222 108.800 0.067 0.000 2.408 140 G HA2 -0.175 3.783 3.960 -0.003 0.000 0.217 140 G HA3 -0.175 3.783 3.960 -0.003 0.000 0.217 140 G C 1.234 176.136 174.900 0.003 0.000 1.150 140 G CA 0.559 45.687 45.100 0.047 0.000 0.776 140 G HN 0.544 nan 8.290 nan 0.000 0.542 141 F N 1.242 121.078 119.950 -0.189 0.000 2.186 141 F HA 0.051 4.574 4.527 -0.006 0.000 0.299 141 F C 2.208 177.839 175.800 -0.282 0.000 1.090 141 F CA 0.734 58.517 58.000 -0.361 0.000 1.307 141 F CB 0.047 38.509 39.000 -0.897 0.000 1.019 141 F HN -0.002 nan 8.300 nan 0.000 0.489 142 I N 0.793 121.057 120.570 -0.511 0.000 2.353 142 I HA -0.179 3.989 4.170 -0.003 0.000 0.248 142 I C 2.302 178.121 176.117 -0.497 0.000 1.119 142 I CA 1.154 62.103 61.300 -0.585 0.000 1.417 142 I CB -1.332 36.463 38.000 -0.342 0.000 1.078 142 I HN 0.159 nan 8.210 nan 0.000 0.421 143 K N 1.920 122.091 120.400 -0.382 0.000 2.074 143 K HA -0.184 4.134 4.320 -0.003 0.000 0.209 143 K C 1.559 177.948 176.600 -0.352 0.000 1.048 143 K CA 1.720 57.780 56.287 -0.379 0.000 0.926 143 K CB -0.168 32.015 32.500 -0.529 0.000 0.713 143 K HN 0.211 nan 8.250 nan 0.000 0.444 144 N N 0.212 118.730 118.700 -0.303 0.000 2.422 144 N HA 0.008 4.747 4.740 -0.003 0.000 0.181 144 N C -0.231 175.106 175.510 -0.287 0.000 1.080 144 N CA 0.135 53.054 53.050 -0.219 0.000 0.893 144 N CB -0.044 38.394 38.487 -0.081 0.000 0.973 144 N HN 0.177 nan 8.380 nan 0.000 0.456 145 L N 1.974 122.924 121.223 -0.456 0.000 2.628 145 L HA -0.089 4.249 4.340 -0.003 0.000 0.274 145 L C 0.620 177.296 176.870 -0.323 0.000 1.209 145 L CA 0.760 55.322 54.840 -0.464 0.000 0.930 145 L CB 0.255 41.953 42.059 -0.600 0.000 1.183 145 L HN -0.008 nan 8.230 nan 0.000 0.492 146 K N 3.649 123.914 120.400 -0.226 0.000 2.109 146 K HA 0.422 4.740 4.320 -0.003 0.000 0.243 146 K C -0.195 176.310 176.600 -0.158 0.000 1.006 146 K CA -1.181 55.004 56.287 -0.171 0.000 0.917 146 K CB 1.376 33.809 32.500 -0.112 0.000 1.081 146 K HN 0.315 nan 8.250 nan 0.000 0.468 147 I N 2.731 123.224 120.570 -0.129 0.000 2.752 147 I HA -0.158 4.010 4.170 -0.003 0.000 0.287 147 I C 1.267 177.331 176.117 -0.088 0.000 1.188 147 I CA 0.801 62.035 61.300 -0.109 0.000 1.427 147 I CB -0.407 37.541 38.000 -0.086 0.000 1.365 147 I HN 0.834 nan 8.210 nan 0.000 0.585 148 N N 2.671 121.319 118.700 -0.086 0.000 2.725 148 N HA -0.180 4.559 4.740 -0.003 0.000 0.249 148 N C -0.458 175.013 175.510 -0.064 0.000 1.103 148 N CA 0.278 53.286 53.050 -0.070 0.000 0.707 148 N CB -0.319 38.136 38.487 -0.053 0.000 1.043 148 N HN 0.607 nan 8.380 nan 0.000 0.553 149 D N 0.571 120.924 120.400 -0.078 0.000 2.348 149 D HA 0.244 4.883 4.640 -0.003 0.000 0.249 149 D C -0.036 176.231 176.300 -0.055 0.000 1.110 149 D CA 0.081 54.050 54.000 -0.051 0.000 0.967 149 D CB 0.588 41.349 40.800 -0.064 0.000 1.139 149 D HN 0.068 nan 8.370 nan 0.000 0.466 150 D N 0.516 120.909 120.400 -0.012 0.000 2.302 150 D HA 0.368 5.006 4.640 -0.003 0.000 0.248 150 D C -0.167 176.123 176.300 -0.018 0.000 1.094 150 D CA 0.013 53.965 54.000 -0.080 0.000 0.897 150 D CB 1.422 42.180 40.800 -0.070 0.000 1.200 150 D HN 0.200 nan 8.370 nan 0.000 0.429 151 I N 1.792 122.264 120.570 -0.164 0.000 2.607 151 I HA 0.178 4.346 4.170 -0.003 0.000 0.290 151 I C -1.555 174.430 176.117 -0.219 0.000 1.129 151 I CA -0.854 60.439 61.300 -0.012 0.000 1.042 151 I CB 1.340 39.351 38.000 0.018 0.000 1.242 151 I HN 0.180 nan 8.210 nan 0.000 0.421 152 Y N 7.125 127.353 120.300 -0.120 0.000 2.385 152 Y HA 0.452 5.000 4.550 -0.004 0.000 0.341 152 Y C 0.096 175.901 175.900 -0.158 0.000 0.965 152 Y CA -0.425 57.547 58.100 -0.214 0.000 1.180 152 Y CB 0.950 39.144 38.460 -0.443 0.000 1.139 152 Y HN 0.306 nan 8.280 nan 0.000 0.502 153 L N 2.765 123.954 121.223 -0.057 0.000 2.479 153 L HA 0.587 4.925 4.340 -0.003 0.000 0.249 153 L C 0.603 177.554 176.870 0.136 0.000 1.178 153 L CA -0.676 54.133 54.840 -0.051 0.000 0.811 153 L CB 1.060 42.939 42.059 -0.299 0.000 1.187 153 L HN 0.624 nan 8.230 nan 0.000 0.480 154 T N -2.375 112.348 114.554 0.282 0.000 2.916 154 T HA 0.570 4.919 4.350 -0.003 0.000 0.292 154 T C 0.039 174.958 174.700 0.365 0.000 1.064 154 T CA -0.650 61.657 62.100 0.345 0.000 1.011 154 T CB 1.568 70.673 68.868 0.395 0.000 1.152 154 T HN 0.700 nan 8.240 nan 0.000 0.510 155 G N 0.261 109.112 108.800 0.085 0.000 2.491 155 G HA2 0.467 4.425 3.960 -0.003 0.000 0.238 155 G HA3 0.467 4.425 3.960 -0.003 0.000 0.238 155 G C 0.452 174.984 174.900 -0.614 0.000 1.277 155 G CA -0.338 44.621 45.100 -0.235 0.000 0.851 155 G HN 1.218 nan 8.290 nan 0.000 0.573 156 A N 2.053 124.546 122.820 -0.545 0.000 2.540 156 A HA 0.416 4.734 4.320 -0.003 0.000 0.239 156 A C 0.265 177.454 177.584 -0.657 0.000 1.061 156 A CA 0.205 51.931 52.037 -0.518 0.000 0.758 156 A CB -0.020 18.617 19.000 -0.605 0.000 0.991 156 A HN 0.779 nan 8.150 nan 0.000 0.502 157 H N 0.457 119.423 119.070 -0.174 0.000 2.771 157 H HA 0.671 5.225 4.556 -0.002 0.000 0.367 157 H C 0.700 176.050 175.328 0.036 0.000 1.172 157 H CA 0.352 56.350 56.048 -0.083 0.000 1.186 157 H CB 1.566 31.323 29.762 -0.009 0.000 1.790 157 H HN 1.569 nan 8.280 nan 0.000 0.556 158 G N 0.084 108.965 108.800 0.134 0.000 2.795 158 G HA2 -0.235 3.723 3.960 -0.003 0.000 0.664 158 G HA3 -0.235 3.723 3.960 -0.003 0.000 0.664 158 G C -1.232 173.657 174.900 -0.018 0.000 1.381 158 G CA -0.309 44.898 45.100 0.178 0.000 0.853 158 G HN 0.616 nan 8.290 nan 0.000 0.545 159 Y N -1.335 119.174 120.300 0.349 0.000 2.742 159 Y HA 0.384 4.931 4.550 -0.005 0.000 0.248 159 Y C 0.753 176.860 175.900 0.344 0.000 1.132 159 Y CA -0.728 57.548 58.100 0.294 0.000 1.142 159 Y CB 0.546 39.159 38.460 0.254 0.000 1.222 159 Y HN 0.501 nan 8.280 nan 0.000 0.575 160 F N 3.052 123.181 119.950 0.298 0.000 2.659 160 F HA 0.300 4.831 4.527 0.006 0.000 0.360 160 F C -0.022 176.002 175.800 0.373 0.000 1.218 160 F CA -0.531 57.678 58.000 0.348 0.000 1.317 160 F CB -0.611 38.556 39.000 0.277 0.000 1.697 160 F HN 0.089 nan 8.300 nan 0.000 0.637 161 N N 2.428 121.239 118.700 0.186 0.000 2.525 161 N HA 0.464 5.202 4.740 -0.003 0.000 0.288 161 N C -0.617 174.799 175.510 -0.156 0.000 1.242 161 N CA -0.654 52.428 53.050 0.053 0.000 0.905 161 N CB 1.456 39.956 38.487 0.022 0.000 1.258 161 N HN 0.172 nan 8.380 nan 0.000 0.551 162 L N 0.954 121.961 121.223 -0.361 0.000 2.439 162 L HA 0.387 4.725 4.340 -0.003 0.000 0.261 162 L C -1.886 174.954 176.870 -0.050 0.000 1.153 162 L CA -1.522 53.122 54.840 -0.327 0.000 0.808 162 L CB -0.083 41.681 42.059 -0.492 0.000 1.126 162 L HN 0.248 nan 8.230 nan 0.000 0.460 163 P HA 0.040 nan 4.420 nan 0.000 0.266 163 P C -0.039 177.283 177.300 0.035 0.000 1.195 163 P CA -0.128 63.011 63.100 0.065 0.000 0.768 163 P CB 0.364 32.108 31.700 0.075 0.000 0.838 164 N N 2.141 120.863 118.700 0.037 0.000 2.149 164 N HA -0.150 4.588 4.740 -0.003 0.000 0.188 164 N C 0.605 176.129 175.510 0.023 0.000 1.019 164 N CA 1.392 54.460 53.050 0.029 0.000 0.857 164 N CB -0.398 38.108 38.487 0.033 0.000 0.997 164 N HN 0.595 nan 8.380 nan 0.000 0.426 165 D N -0.100 120.315 120.400 0.025 0.000 2.587 165 D HA 0.272 4.910 4.640 -0.003 0.000 0.233 165 D C 0.922 177.241 176.300 0.032 0.000 1.213 165 D CA -0.241 53.772 54.000 0.021 0.000 0.827 165 D CB 0.066 40.872 40.800 0.011 0.000 1.006 165 D HN 0.084 nan 8.370 nan 0.000 0.490 166 A N 0.645 123.496 122.820 0.053 0.000 2.014 166 A HA -0.005 4.313 4.320 -0.003 0.000 0.218 166 A C 2.148 179.826 177.584 0.157 0.000 1.163 166 A CA 0.566 52.669 52.037 0.112 0.000 0.652 166 A CB -0.395 18.713 19.000 0.180 0.000 0.808 166 A HN 0.333 nan 8.150 nan 0.000 0.449 167 I N -1.298 119.335 120.570 0.104 0.000 2.480 167 I HA -0.171 3.997 4.170 -0.003 0.000 0.251 167 I C 2.505 178.670 176.117 0.080 0.000 1.124 167 I CA 0.813 62.197 61.300 0.140 0.000 1.444 167 I CB -0.430 37.605 38.000 0.058 0.000 1.098 167 I HN 0.331 nan 8.210 nan 0.000 0.428 168 Q N 0.788 120.610 119.800 0.038 0.000 2.311 168 Q HA -0.065 4.273 4.340 -0.003 0.000 0.203 168 Q C 1.799 177.792 176.000 -0.011 0.000 0.954 168 Q CA 0.758 56.567 55.803 0.010 0.000 0.885 168 Q CB 0.201 28.943 28.738 0.007 0.000 0.963 168 Q HN 0.327 nan 8.270 nan 0.000 0.471 169 K N 0.470 120.864 120.400 -0.010 0.000 2.393 169 K HA 0.026 4.344 4.320 -0.003 0.000 0.193 169 K C -0.084 176.472 176.600 -0.073 0.000 1.026 169 K CA 0.068 56.332 56.287 -0.038 0.000 1.064 169 K CB 0.434 32.914 32.500 -0.034 0.000 0.833 169 K HN 0.135 nan 8.250 nan 0.000 0.521 170 N N 1.881 120.531 118.700 -0.082 0.000 2.727 170 N HA -0.140 4.599 4.740 -0.003 0.000 0.249 170 N C -0.301 175.084 175.510 -0.209 0.000 1.048 170 N CA 1.300 54.196 53.050 -0.257 0.000 0.714 170 N CB -2.062 36.242 38.487 -0.304 0.000 0.959 170 N HN 0.399 nan 8.380 nan 0.000 0.544 171 T N -2.541 111.973 114.554 -0.068 0.000 2.856 171 T HA 0.287 4.635 4.350 -0.003 0.000 0.306 171 T C 0.587 175.175 174.700 -0.186 0.000 1.062 171 T CA -0.501 61.500 62.100 -0.165 0.000 1.083 171 T CB 1.328 70.018 68.868 -0.296 0.000 0.984 171 T HN 0.133 nan 8.240 nan 0.000 0.542 172 N N 0.313 118.842 118.700 -0.284 0.000 2.489 172 N HA 0.592 5.330 4.740 -0.003 0.000 0.284 172 N C -1.226 173.991 175.510 -0.488 0.000 1.158 172 N CA -0.421 52.529 53.050 -0.166 0.000 0.965 172 N CB 0.959 39.444 38.487 -0.004 0.000 1.195 172 N HN 0.618 nan 8.380 nan 0.000 0.506 173 F N 0.212 120.106 119.950 -0.094 0.000 2.591 173 F HA 0.516 5.041 4.527 -0.004 0.000 0.309 173 F C -0.168 175.406 175.800 -0.378 0.000 1.098 173 F CA -0.744 57.069 58.000 -0.312 0.000 0.937 173 F CB 1.744 40.304 39.000 -0.735 0.000 1.250 173 F HN 0.110 nan 8.300 nan 0.000 0.447 174 I N 3.448 123.980 120.570 -0.062 0.000 2.389 174 I HA 0.359 4.527 4.170 -0.003 0.000 0.288 174 I C -1.235 174.915 176.117 0.055 0.000 0.999 174 I CA -0.415 60.898 61.300 0.022 0.000 1.129 174 I CB 1.317 39.449 38.000 0.221 0.000 1.288 174 I HN 0.444 nan 8.210 nan 0.000 0.444 175 F N 6.932 126.922 119.950 0.067 0.000 2.375 175 F HA 0.532 5.057 4.527 -0.004 0.000 0.361 175 F C 0.101 175.922 175.800 0.035 0.000 1.117 175 F CA -0.880 56.926 58.000 -0.323 0.000 1.037 175 F CB 1.243 39.599 39.000 -1.073 0.000 1.192 175 F HN 0.191 nan 8.300 nan 0.000 0.452 176 I N 3.489 124.324 120.570 0.442 0.000 2.385 176 I HA 0.766 4.934 4.170 -0.003 0.000 0.294 176 I C -0.090 176.350 176.117 0.539 0.000 0.988 176 I CA -0.479 61.092 61.300 0.451 0.000 1.265 176 I CB 1.577 39.783 38.000 0.343 0.000 1.388 176 I HN 0.644 nan 8.210 nan 0.000 0.480 177 A N 3.599 126.669 122.820 0.417 0.000 2.594 177 A HA 0.858 5.176 4.320 -0.003 0.000 0.295 177 A C -0.546 177.198 177.584 0.266 0.000 1.071 177 A CA -0.548 51.659 52.037 0.283 0.000 0.685 177 A CB 1.917 21.018 19.000 0.169 0.000 1.285 177 A HN 0.700 nan 8.150 nan 0.000 0.405 178 T N -1.411 113.240 114.554 0.163 0.000 2.906 178 T HA 0.747 5.095 4.350 -0.003 0.000 0.295 178 T C 1.005 175.839 174.700 0.223 0.000 1.075 178 T CA 0.553 62.802 62.100 0.248 0.000 1.005 178 T CB 1.103 70.032 68.868 0.103 0.000 1.136 178 T HN 2.633 nan 8.240 nan 0.000 0.498 179 G N 2.143 111.145 108.800 0.337 0.000 2.698 179 G HA2 -0.400 3.559 3.960 -0.003 0.000 0.337 179 G HA3 -0.400 3.559 3.960 -0.003 0.000 0.337 179 G C 1.132 176.177 174.900 0.242 0.000 1.286 179 G CA 1.785 47.043 45.100 0.264 0.000 1.000 179 G HN 2.014 nan 8.290 nan 0.000 0.547 180 T N -0.558 114.095 114.554 0.164 0.000 3.227 180 T HA 0.347 4.695 4.350 -0.003 0.000 0.257 180 T C 1.998 176.749 174.700 0.086 0.000 1.162 180 T CA 1.315 63.514 62.100 0.166 0.000 1.051 180 T CB -0.060 68.951 68.868 0.238 0.000 0.953 180 T HN 1.439 nan 8.240 nan 0.000 0.535 181 G N 1.906 110.691 108.800 -0.025 0.000 2.848 181 G HA2 0.163 4.121 3.960 -0.003 0.000 0.208 181 G HA3 0.163 4.121 3.960 -0.003 0.000 0.208 181 G C 1.109 175.773 174.900 -0.393 0.000 1.152 181 G CA 0.303 45.291 45.100 -0.187 0.000 0.789 181 G HN 0.694 nan 8.290 nan 0.000 0.531 182 I N -1.252 119.107 120.570 -0.351 0.000 3.059 182 I HA 0.163 4.331 4.170 -0.003 0.000 0.270 182 I C 2.364 178.254 176.117 -0.378 0.000 1.238 182 I CA 0.219 61.278 61.300 -0.401 0.000 1.478 182 I CB -0.484 37.284 38.000 -0.387 0.000 1.097 182 I HN -0.119 nan 8.210 nan 0.000 0.455 183 S N 2.009 117.564 115.700 -0.243 0.000 2.381 183 S HA -0.158 4.310 4.470 -0.003 0.000 0.230 183 S C -0.179 174.156 174.600 -0.442 0.000 1.052 183 S CA 2.468 60.523 58.200 -0.242 0.000 1.068 183 S CB -1.401 61.746 63.200 -0.089 0.000 0.918 183 S HN 0.423 nan 8.310 nan 0.000 0.448 184 P HA -0.056 nan 4.420 nan 0.000 0.216 184 P C 0.895 177.426 177.300 -1.283 0.000 1.153 184 P CA 1.206 63.755 63.100 -0.919 0.000 0.848 184 P CB -0.162 31.015 31.700 -0.872 0.000 0.787 185 Y N -1.255 118.466 120.300 -0.964 0.000 2.373 185 Y HA -0.088 4.459 4.550 -0.004 0.000 0.293 185 Y C 2.299 177.845 175.900 -0.589 0.000 1.129 185 Y CA -0.284 57.213 58.100 -1.006 0.000 1.226 185 Y CB -0.622 37.308 38.460 -0.883 0.000 1.000 185 Y HN -0.136 nan 8.280 nan 0.000 0.549 186 I N -0.304 120.054 120.570 -0.353 0.000 2.179 186 I HA -0.304 3.864 4.170 -0.003 0.000 0.242 186 I C 2.673 178.638 176.117 -0.253 0.000 1.088 186 I CA 1.405 62.528 61.300 -0.295 0.000 1.357 186 I CB -1.455 36.236 38.000 -0.514 0.000 1.051 186 I HN 0.179 nan 8.210 nan 0.000 0.409 187 S N 0.897 116.416 115.700 -0.303 0.000 2.365 187 S HA -0.217 4.251 4.470 -0.003 0.000 0.225 187 S C 2.247 176.834 174.600 -0.022 0.000 1.039 187 S CA 1.553 59.661 58.200 -0.153 0.000 1.033 187 S CB -0.492 62.599 63.200 -0.182 0.000 0.887 187 S HN 0.372 nan 8.310 nan 0.000 0.447 188 F N 1.127 120.906 119.950 -0.284 0.000 2.046 188 F HA -0.137 4.389 4.527 -0.001 0.000 0.297 188 F C 2.341 177.933 175.800 -0.346 0.000 1.123 188 F CA 1.145 58.924 58.000 -0.368 0.000 1.199 188 F CB -0.421 38.227 39.000 -0.587 0.000 0.972 188 F HN 0.211 nan 8.300 nan 0.000 0.474 189 L N -0.027 121.101 121.223 -0.159 0.000 2.187 189 L HA -0.232 4.106 4.340 -0.003 0.000 0.213 189 L C 2.169 178.951 176.870 -0.147 0.000 1.100 189 L CA 1.332 55.979 54.840 -0.323 0.000 0.765 189 L CB -0.570 40.984 42.059 -0.841 0.000 0.904 189 L HN 0.158 nan 8.230 nan 0.000 0.437 190 K N 0.089 120.502 120.400 0.022 0.000 2.167 190 K HA -0.171 4.147 4.320 -0.003 0.000 0.203 190 K C 2.126 178.828 176.600 0.170 0.000 1.052 190 K CA 0.914 57.348 56.287 0.245 0.000 0.956 190 K CB 0.076 32.697 32.500 0.202 0.000 0.735 190 K HN 0.173 nan 8.250 nan 0.000 0.451 191 K N 1.359 121.783 120.400 0.040 0.000 2.021 191 K HA -0.047 4.271 4.320 -0.003 0.000 0.205 191 K C 1.929 178.448 176.600 -0.134 0.000 1.047 191 K CA 0.826 57.099 56.287 -0.022 0.000 0.943 191 K CB -0.014 32.458 32.500 -0.048 0.000 0.725 191 K HN -0.024 nan 8.250 nan 0.000 0.439 192 L N -0.140 120.888 121.223 -0.326 0.000 2.083 192 L HA -0.111 4.227 4.340 -0.003 0.000 0.209 192 L C 1.558 177.954 176.870 -0.790 0.000 1.083 192 L CA 1.208 55.612 54.840 -0.727 0.000 0.752 192 L CB -0.237 41.086 42.059 -1.226 0.000 0.899 192 L HN 0.182 nan 8.230 nan 0.000 0.433 193 F N -0.670 119.164 119.950 -0.192 0.000 2.653 193 F HA 0.422 4.947 4.527 -0.004 0.000 0.304 193 F C 1.304 177.215 175.800 0.185 0.000 1.092 193 F CA 0.021 58.008 58.000 -0.022 0.000 1.279 193 F CB -0.177 38.873 39.000 0.083 0.000 1.044 193 F HN -0.014 nan 8.300 nan 0.000 0.564 194 A N 0.589 123.561 122.820 0.254 0.000 2.362 194 A HA -0.334 3.984 4.320 -0.003 0.000 0.290 194 A C -0.008 177.774 177.584 0.329 0.000 1.441 194 A CA 0.202 52.377 52.037 0.230 0.000 0.743 194 A CB -2.842 16.247 19.000 0.150 0.000 1.125 194 A HN 0.496 nan 8.150 nan 0.000 0.378 195 Y N 0.825 121.297 120.300 0.287 0.000 2.442 195 Y HA 0.442 4.991 4.550 -0.001 0.000 0.330 195 Y C 0.316 176.269 175.900 0.087 0.000 1.129 195 Y CA 0.404 58.653 58.100 0.249 0.000 1.365 195 Y CB 0.659 39.319 38.460 0.332 0.000 1.233 195 Y HN 0.523 nan 8.280 nan 0.000 0.529 196 D N 6.164 126.294 120.400 -0.449 0.000 2.469 196 D HA 0.138 4.776 4.640 -0.003 0.000 0.251 196 D C 0.664 176.520 176.300 -0.740 0.000 1.173 196 D CA -0.457 53.271 54.000 -0.453 0.000 0.882 196 D CB 1.227 41.886 40.800 -0.234 0.000 1.129 196 D HN 0.738 nan 8.370 nan 0.000 0.549 197 K N 2.745 122.702 120.400 -0.739 0.000 2.144 197 K HA -0.209 4.109 4.320 -0.003 0.000 0.209 197 K C 0.644 177.006 176.600 -0.396 0.000 1.047 197 K CA 1.304 57.248 56.287 -0.570 0.000 0.927 197 K CB 0.216 32.576 32.500 -0.234 0.000 0.716 197 K HN 0.379 nan 8.250 nan 0.000 0.454 198 N N 0.324 118.841 118.700 -0.306 0.000 2.392 198 N HA -0.031 4.707 4.740 -0.003 0.000 0.177 198 N C -0.131 175.193 175.510 -0.310 0.000 1.066 198 N CA 0.392 53.313 53.050 -0.215 0.000 0.895 198 N CB 0.288 38.702 38.487 -0.122 0.000 0.988 198 N HN 0.152 nan 8.380 nan 0.000 0.457 199 N N 0.987 119.429 118.700 -0.430 0.000 2.918 199 N HA 0.242 4.980 4.740 -0.003 0.000 0.270 199 N C 0.271 175.391 175.510 -0.651 0.000 1.536 199 N CA -0.001 52.694 53.050 -0.592 0.000 0.877 199 N CB 0.992 39.289 38.487 -0.316 0.000 1.190 199 N HN 0.095 nan 8.380 nan 0.000 0.492 200 L N 0.081 120.799 121.223 -0.842 0.000 2.607 200 L HA 0.139 4.478 4.340 -0.003 0.000 0.228 200 L C 0.923 177.715 176.870 -0.130 0.000 1.123 200 L CA 0.342 54.939 54.840 -0.406 0.000 0.890 200 L CB -0.204 41.643 42.059 -0.353 0.000 1.103 200 L HN 0.360 nan 8.230 nan 0.000 0.468 201 Y N -2.396 117.930 120.300 0.044 0.000 2.462 201 Y HA 0.306 4.854 4.550 -0.003 0.000 0.253 201 Y C 0.655 176.584 175.900 0.049 0.000 1.095 201 Y CA -1.063 57.063 58.100 0.044 0.000 1.283 201 Y CB -0.353 38.118 38.460 0.019 0.000 1.138 201 Y HN 0.010 nan 8.280 nan 0.000 0.522 202 N N 2.951 121.668 118.700 0.028 0.000 2.426 202 N HA 0.150 4.888 4.740 -0.003 0.000 0.275 202 N C 0.585 176.147 175.510 0.087 0.000 1.019 202 N CA -0.329 52.765 53.050 0.073 0.000 0.941 202 N CB 1.450 39.963 38.487 0.044 0.000 1.123 202 N HN 0.439 nan 8.380 nan 0.000 0.486 203 R N 2.306 122.886 120.500 0.134 0.000 2.103 203 R HA -0.159 4.179 4.340 -0.003 0.000 0.234 203 R C 0.675 177.142 176.300 0.278 0.000 1.132 203 R CA 1.671 57.903 56.100 0.219 0.000 0.925 203 R CB -0.342 30.106 30.300 0.246 0.000 0.842 203 R HN 0.514 nan 8.270 nan 0.000 0.430 204 N N -0.289 118.534 118.700 0.205 0.000 2.159 204 N HA 0.111 4.849 4.740 -0.003 0.000 0.217 204 N C -0.427 175.179 175.510 0.159 0.000 1.223 204 N CA -0.255 52.893 53.050 0.163 0.000 0.896 204 N CB 0.569 39.122 38.487 0.110 0.000 1.064 204 N HN -0.002 nan 8.380 nan 0.000 0.518 205 S N 1.383 117.189 115.700 0.177 0.000 2.614 205 S HA 0.242 4.710 4.470 -0.003 0.000 0.265 205 S C 0.017 174.690 174.600 0.121 0.000 1.303 205 S CA -0.412 57.867 58.200 0.131 0.000 1.000 205 S CB 0.346 63.613 63.200 0.111 0.000 0.935 205 S HN 0.221 nan 8.310 nan 0.000 0.551 206 N N 1.755 120.505 118.700 0.084 0.000 2.422 206 N HA 0.463 5.201 4.740 -0.003 0.000 0.264 206 N C -1.041 174.530 175.510 0.102 0.000 1.063 206 N CA -0.064 53.034 53.050 0.079 0.000 0.959 206 N CB 0.407 38.926 38.487 0.054 0.000 1.087 206 N HN 0.635 nan 8.380 nan 0.000 0.483 207 Y N -0.211 120.040 120.300 -0.082 0.000 2.457 207 Y HA 0.237 4.785 4.550 -0.003 0.000 0.322 207 Y C -0.122 175.731 175.900 -0.079 0.000 1.218 207 Y CA -0.678 57.338 58.100 -0.139 0.000 1.116 207 Y CB 0.992 39.250 38.460 -0.338 0.000 1.335 207 Y HN 0.495 nan 8.280 nan 0.000 0.452 208 T N 0.448 114.651 114.554 -0.585 0.000 3.091 208 T HA 0.388 4.736 4.350 -0.003 0.000 0.277 208 T C 0.695 175.098 174.700 -0.495 0.000 0.996 208 T CA 0.230 62.112 62.100 -0.363 0.000 0.897 208 T CB 0.012 68.778 68.868 -0.169 0.000 1.109 208 T HN 0.942 nan 8.240 nan 0.000 0.534 209 G N 0.863 108.885 108.800 -1.298 0.000 2.441 209 G HA2 0.377 4.335 3.960 -0.003 0.000 0.243 209 G HA3 0.377 4.335 3.960 -0.003 0.000 0.243 209 G C -0.997 173.968 174.900 0.108 0.000 1.281 209 G CA -0.475 44.283 45.100 -0.571 0.000 0.854 209 G HN 0.486 nan 8.290 nan 0.000 0.560 210 Y N 1.722 122.048 120.300 0.043 0.000 2.316 210 Y HA 0.519 5.067 4.550 -0.004 0.000 0.331 210 Y C 0.272 176.216 175.900 0.074 0.000 1.083 210 Y CA -0.427 57.706 58.100 0.055 0.000 1.206 210 Y CB 0.786 39.207 38.460 -0.065 0.000 1.195 210 Y HN 0.311 nan 8.280 nan 0.000 0.497 211 I N 6.200 126.647 120.570 -0.206 0.000 2.439 211 I HA 0.253 4.421 4.170 -0.003 0.000 0.283 211 I C -0.805 175.136 176.117 -0.293 0.000 1.023 211 I CA -0.481 60.728 61.300 -0.151 0.000 1.100 211 I CB 1.728 39.679 38.000 -0.080 0.000 1.238 211 I HN 0.558 nan 8.210 nan 0.000 0.445 212 T N 6.626 121.085 114.554 -0.159 0.000 2.824 212 T HA 0.694 5.042 4.350 -0.003 0.000 0.280 212 T C -0.186 174.409 174.700 -0.175 0.000 0.995 212 T CA -0.487 61.524 62.100 -0.148 0.000 1.009 212 T CB 1.698 70.597 68.868 0.052 0.000 0.955 212 T HN 0.269 nan 8.240 nan 0.000 0.452 213 I N 2.512 122.910 120.570 -0.286 0.000 2.533 213 I HA 0.365 4.533 4.170 -0.003 0.000 0.290 213 I C -1.420 174.555 176.117 -0.238 0.000 1.056 213 I CA -1.075 60.145 61.300 -0.133 0.000 1.057 213 I CB 1.956 39.915 38.000 -0.068 0.000 1.240 213 I HN 0.631 nan 8.210 nan 0.000 0.423 214 Y N 5.826 126.215 120.300 0.148 0.000 2.345 214 Y HA 0.404 4.951 4.550 -0.004 0.000 0.331 214 Y C -0.725 175.322 175.900 0.245 0.000 0.959 214 Y CA -0.678 57.534 58.100 0.188 0.000 1.204 214 Y CB 1.198 39.777 38.460 0.198 0.000 1.135 214 Y HN 0.369 nan 8.280 nan 0.000 0.477 215 Y N 2.602 122.990 120.300 0.146 0.000 2.326 215 Y HA 0.690 5.233 4.550 -0.011 0.000 0.331 215 Y C -0.276 175.740 175.900 0.193 0.000 0.962 215 Y CA -2.249 55.948 58.100 0.162 0.000 1.167 215 Y CB 1.710 40.222 38.460 0.087 0.000 1.148 215 Y HN 0.673 nan 8.280 nan 0.000 0.463 216 G N 6.208 115.324 108.800 0.526 0.000 2.504 216 G HA2 0.541 4.499 3.960 -0.003 0.000 0.326 216 G HA3 0.541 4.499 3.960 -0.003 0.000 0.326 216 G C -1.022 174.036 174.900 0.262 0.000 1.073 216 G CA -0.380 44.901 45.100 0.301 0.000 1.030 216 G HN 0.595 nan 8.290 nan 0.000 0.448 217 V N 1.210 121.226 119.914 0.170 0.000 3.166 217 V HA 0.512 4.630 4.120 -0.003 0.000 0.317 217 V C 1.078 177.373 176.094 0.335 0.000 1.136 217 V CA -1.103 61.316 62.300 0.199 0.000 1.035 217 V CB 1.162 33.003 31.823 0.029 0.000 1.110 217 V HN 0.582 nan 8.190 nan 0.000 0.450 218 Y N 1.832 122.220 120.300 0.147 0.000 2.130 218 Y HA 0.053 4.595 4.550 -0.014 0.000 0.287 218 Y C 1.072 177.008 175.900 0.059 0.000 1.124 218 Y CA 2.177 60.355 58.100 0.128 0.000 1.118 218 Y CB 0.172 38.653 38.460 0.036 0.000 0.994 218 Y HN 1.020 nan 8.280 nan 0.000 0.497 219 N N -1.701 117.027 118.700 0.047 0.000 3.278 219 N HA 0.147 4.885 4.740 -0.003 0.000 0.307 219 N C 0.145 175.238 175.510 -0.696 0.000 1.551 219 N CA -0.228 52.531 53.050 -0.486 0.000 0.794 219 N CB 0.477 38.701 38.487 -0.438 0.000 1.770 219 N HN -0.018 nan 8.380 nan 0.000 0.612 220 E N -0.466 119.159 120.200 -0.959 0.000 2.051 220 E HA -0.095 4.253 4.350 -0.003 0.000 0.192 220 E C 0.322 176.723 176.600 -0.331 0.000 0.991 220 E CA 1.628 57.606 56.400 -0.704 0.000 0.799 220 E CB -0.192 29.169 29.700 -0.564 0.000 0.748 220 E HN 0.562 nan 8.360 nan 0.000 0.449 221 D N -0.265 119.977 120.400 -0.263 0.000 2.263 221 D HA -0.073 4.565 4.640 -0.003 0.000 0.208 221 D C 1.324 177.547 176.300 -0.129 0.000 0.971 221 D CA 0.744 54.644 54.000 -0.167 0.000 0.867 221 D CB -0.151 40.560 40.800 -0.149 0.000 0.929 221 D HN -0.016 nan 8.370 nan 0.000 0.492 222 S N -0.153 115.473 115.700 -0.123 0.000 2.603 222 S HA 0.128 4.596 4.470 -0.003 0.000 0.220 222 S C 0.939 175.534 174.600 -0.008 0.000 0.967 222 S CA -0.272 57.897 58.200 -0.053 0.000 0.920 222 S CB 0.147 63.352 63.200 0.008 0.000 0.773 222 S HN 0.236 nan 8.310 nan 0.000 0.529 223 I N 2.903 123.459 120.570 -0.023 0.000 2.578 223 I HA 0.009 4.177 4.170 -0.003 0.000 0.286 223 I C -0.015 176.207 176.117 0.176 0.000 1.126 223 I CA 0.125 61.461 61.300 0.060 0.000 1.380 223 I CB 0.154 38.191 38.000 0.061 0.000 1.408 223 I HN 0.068 nan 8.210 nan 0.000 0.532 224 L N 8.147 129.580 121.223 0.350 0.000 2.410 224 L HA 0.084 4.422 4.340 -0.003 0.000 0.273 224 L C -0.280 176.783 176.870 0.322 0.000 1.152 224 L CA -0.332 54.644 54.840 0.227 0.000 0.855 224 L CB -0.097 42.117 42.059 0.258 0.000 1.129 224 L HN 0.576 nan 8.230 nan 0.000 0.463 225 Y N 1.721 122.096 120.300 0.125 0.000 3.178 225 Y HA -0.269 4.278 4.550 -0.006 0.000 0.200 225 Y C 1.085 177.059 175.900 0.124 0.000 1.427 225 Y CA 0.180 58.328 58.100 0.081 0.000 1.250 225 Y CB -1.507 36.993 38.460 0.067 0.000 1.421 225 Y HN 0.541 nan 8.280 nan 0.000 0.506 226 L N -0.092 121.236 121.223 0.175 0.000 1.994 226 L HA -0.274 4.064 4.340 -0.003 0.000 0.208 226 L C 1.876 178.827 176.870 0.134 0.000 1.071 226 L CA 2.197 57.132 54.840 0.159 0.000 0.745 226 L CB -0.155 41.941 42.059 0.061 0.000 0.892 226 L HN 0.513 nan 8.230 nan 0.000 0.431 227 N N 0.249 118.996 118.700 0.080 0.000 2.060 227 N HA -0.244 4.494 4.740 -0.003 0.000 0.195 227 N C 1.641 177.178 175.510 0.046 0.000 1.028 227 N CA 1.656 54.737 53.050 0.051 0.000 0.861 227 N CB -0.286 38.211 38.487 0.017 0.000 1.029 227 N HN 0.383 nan 8.380 nan 0.000 0.428 228 E N 0.781 120.993 120.200 0.021 0.000 2.028 228 E HA 0.000 4.348 4.350 -0.003 0.000 0.191 228 E C 2.231 178.851 176.600 0.033 0.000 0.988 228 E CA 0.431 56.742 56.400 -0.149 0.000 0.799 228 E CB -0.497 29.099 29.700 -0.174 0.000 0.755 228 E HN 0.255 nan 8.360 nan 0.000 0.447 229 L N 0.931 122.295 121.223 0.235 0.000 2.013 229 L HA -0.265 4.074 4.340 -0.003 0.000 0.212 229 L C 2.348 179.365 176.870 0.245 0.000 1.073 229 L CA 1.645 56.680 54.840 0.324 0.000 0.753 229 L CB -0.570 41.728 42.059 0.399 0.000 0.890 229 L HN 0.253 nan 8.230 nan 0.000 0.432 230 E N -0.863 119.453 120.200 0.195 0.000 2.051 230 E HA -0.279 4.069 4.350 -0.003 0.000 0.192 230 E C 2.011 178.663 176.600 0.087 0.000 0.991 230 E CA 1.660 58.144 56.400 0.140 0.000 0.799 230 E CB -0.291 29.476 29.700 0.111 0.000 0.748 230 E HN 0.416 nan 8.360 nan 0.000 0.449 231 Y N 0.882 121.137 120.300 -0.074 0.000 2.049 231 Y HA -0.306 4.242 4.550 -0.004 0.000 0.277 231 Y C 1.966 177.764 175.900 -0.171 0.000 1.143 231 Y CA 1.838 59.838 58.100 -0.166 0.000 1.115 231 Y CB -0.739 37.563 38.460 -0.264 0.000 0.975 231 Y HN -0.045 nan 8.280 nan 0.000 0.487 232 F N 0.549 120.429 119.950 -0.116 0.000 2.043 232 F HA -0.363 4.162 4.527 -0.004 0.000 0.297 232 F C 2.839 178.494 175.800 -0.243 0.000 1.121 232 F CA 1.961 59.801 58.000 -0.266 0.000 1.199 232 F CB -0.976 37.879 39.000 -0.241 0.000 0.968 232 F HN 0.122 nan 8.300 nan 0.000 0.478 233 Q N 0.468 120.308 119.800 0.067 0.000 2.173 233 Q HA -0.300 4.038 4.340 -0.003 0.000 0.208 233 Q C 2.189 178.159 176.000 -0.049 0.000 0.989 233 Q CA 2.038 57.851 55.803 0.017 0.000 0.872 233 Q CB -0.115 28.665 28.738 0.069 0.000 0.909 233 Q HN 0.392 nan 8.270 nan 0.000 0.420 234 K N -0.744 119.585 120.400 -0.118 0.000 2.021 234 K HA -0.072 4.246 4.320 -0.003 0.000 0.205 234 K C 2.042 178.470 176.600 -0.287 0.000 1.047 234 K CA 0.981 57.174 56.287 -0.158 0.000 0.943 234 K CB 0.039 32.460 32.500 -0.131 0.000 0.725 234 K HN 0.168 nan 8.250 nan 0.000 0.439 235 M N 0.238 119.499 119.600 -0.564 0.000 2.279 235 M HA -0.132 4.346 4.480 -0.003 0.000 0.264 235 M C 0.198 175.994 176.300 -0.840 0.000 1.062 235 M CA 1.554 56.345 55.300 -0.848 0.000 1.099 235 M CB -0.178 31.577 32.600 -1.408 0.000 1.394 235 M HN 0.125 nan 8.290 nan 0.000 0.426 236 Y N -1.309 118.887 120.300 -0.174 0.000 2.501 236 Y HA 0.282 4.830 4.550 -0.004 0.000 0.331 236 Y C -1.624 174.234 175.900 -0.070 0.000 0.950 236 Y CA -2.195 55.854 58.100 -0.085 0.000 1.120 236 Y CB -0.424 37.986 38.460 -0.083 0.000 1.154 236 Y HN 0.099 nan 8.280 nan 0.000 0.630 237 P HA -0.182 nan 4.420 nan 0.000 0.217 237 P C 0.490 177.815 177.300 0.041 0.000 1.148 237 P CA 1.606 64.719 63.100 0.021 0.000 0.828 237 P CB 0.453 32.162 31.700 0.014 0.000 0.783 238 N N -0.918 117.833 118.700 0.085 0.000 2.494 238 N HA -0.043 4.696 4.740 -0.003 0.000 0.182 238 N C 1.016 176.582 175.510 0.094 0.000 1.076 238 N CA 0.521 53.638 53.050 0.112 0.000 0.908 238 N CB -0.271 38.294 38.487 0.130 0.000 0.967 238 N HN 0.193 nan 8.380 nan 0.000 0.449 239 N N -0.476 118.258 118.700 0.056 0.000 2.227 239 N HA 0.257 4.995 4.740 -0.003 0.000 0.196 239 N C -0.605 174.769 175.510 -0.226 0.000 1.142 239 N CA 0.041 53.093 53.050 0.003 0.000 0.887 239 N CB 1.658 40.283 38.487 0.230 0.000 1.022 239 N HN 0.121 nan 8.380 nan 0.000 0.500 240 I N -0.041 120.390 120.570 -0.233 0.000 2.569 240 I HA 0.435 4.603 4.170 -0.003 0.000 0.290 240 I C -1.826 174.123 176.117 -0.280 0.000 1.088 240 I CA -0.870 60.260 61.300 -0.284 0.000 1.047 240 I CB 1.751 39.666 38.000 -0.143 0.000 1.237 240 I HN -0.123 nan 8.210 nan 0.000 0.421 241 N N 7.663 126.155 118.700 -0.347 0.000 2.352 241 N HA 0.567 5.305 4.740 -0.003 0.000 0.291 241 N C -1.944 173.308 175.510 -0.430 0.000 1.040 241 N CA -0.437 52.429 53.050 -0.305 0.000 0.864 241 N CB 1.685 40.034 38.487 -0.230 0.000 1.440 241 N HN 0.561 nan 8.380 nan 0.000 0.483 242 I N 3.174 123.493 120.570 -0.418 0.000 2.418 242 I HA 0.263 4.431 4.170 -0.003 0.000 0.287 242 I C -0.583 175.205 176.117 -0.548 0.000 1.008 242 I CA -0.833 60.177 61.300 -0.484 0.000 1.104 242 I CB 1.321 39.097 38.000 -0.372 0.000 1.264 242 I HN 0.449 nan 8.210 nan 0.000 0.438 243 H N 6.427 125.293 119.070 -0.340 0.000 2.623 243 H HA 0.298 4.851 4.556 -0.005 0.000 0.299 243 H C -0.994 174.206 175.328 -0.213 0.000 1.052 243 H CA -0.578 55.341 56.048 -0.214 0.000 1.231 243 H CB 0.347 30.008 29.762 -0.167 0.000 1.389 243 H HN 0.381 nan 8.280 nan 0.000 0.469 244 Y N 1.452 121.739 120.300 -0.020 0.000 2.377 244 Y HA 0.204 4.751 4.550 -0.006 0.000 0.330 244 Y C 0.695 176.318 175.900 -0.462 0.000 1.108 244 Y CA -0.413 57.514 58.100 -0.288 0.000 1.308 244 Y CB 0.918 39.065 38.460 -0.522 0.000 1.216 244 Y HN 0.238 nan 8.280 nan 0.000 0.518 245 V N 5.038 124.827 119.914 -0.208 0.000 2.409 245 V HA 0.305 4.424 4.120 -0.003 0.000 0.291 245 V C -0.801 175.231 176.094 -0.104 0.000 1.020 245 V CA -1.039 61.196 62.300 -0.108 0.000 0.848 245 V CB 0.596 32.502 31.823 0.138 0.000 0.990 245 V HN 0.408 nan 8.190 nan 0.000 0.430 246 F N 2.314 122.380 119.950 0.193 0.000 2.385 246 F HA 0.336 4.858 4.527 -0.009 0.000 0.360 246 F C 1.188 177.059 175.800 0.117 0.000 1.122 246 F CA -0.977 57.099 58.000 0.126 0.000 1.090 246 F CB 1.772 40.827 39.000 0.091 0.000 1.150 246 F HN 0.494 nan 8.300 nan 0.000 0.472 247 S N 5.516 121.398 115.700 0.303 0.000 3.988 247 S HA 0.118 4.586 4.470 -0.003 0.000 0.180 247 S C -0.904 173.717 174.600 0.034 0.000 1.242 247 S CA 0.190 58.520 58.200 0.217 0.000 0.947 247 S CB -1.280 62.122 63.200 0.337 0.000 1.519 247 S HN 0.548 nan 8.310 nan 0.000 0.439 248 Y N 0.943 121.184 120.300 -0.098 0.000 2.527 248 Y HA 0.336 4.882 4.550 -0.007 0.000 0.328 248 Y C -1.719 174.148 175.900 -0.056 0.000 1.216 248 Y CA -1.187 56.800 58.100 -0.189 0.000 1.152 248 Y CB 0.774 38.989 38.460 -0.409 0.000 1.342 248 Y HN 0.448 nan 8.280 nan 0.000 0.465 249 K N 4.594 124.660 120.400 -0.556 0.000 2.244 249 K HA 0.776 5.094 4.320 -0.003 0.000 0.260 249 K C -1.411 174.994 176.600 -0.325 0.000 0.951 249 K CA -0.937 54.865 56.287 -0.807 0.000 0.826 249 K CB 2.237 33.909 32.500 -1.380 0.000 1.108 249 K HN 0.471 nan 8.250 nan 0.000 0.433 250 Q N 2.601 122.303 119.800 -0.164 0.000 2.372 250 Q HA 0.320 4.658 4.340 -0.003 0.000 0.273 250 Q C -0.226 175.752 176.000 -0.036 0.000 1.078 250 Q CA -0.828 54.922 55.803 -0.087 0.000 0.806 250 Q CB 1.295 30.005 28.738 -0.047 0.000 1.332 250 Q HN 0.870 nan 8.270 nan 0.000 0.435 251 N N 1.284 119.966 118.700 -0.029 0.000 1.127 251 N HA -0.305 4.433 4.740 -0.003 0.000 0.124 251 N C -0.140 175.333 175.510 -0.062 0.000 0.690 251 N CA 2.388 55.409 53.050 -0.048 0.000 0.874 251 N CB -1.241 37.206 38.487 -0.066 0.000 1.192 251 N HN 1.166 nan 8.380 nan 0.000 0.573 256 S N 1.266 116.920 115.700 -0.077 0.000 2.585 256 S HA 0.795 5.263 4.470 -0.003 0.000 0.277 256 S C -1.154 173.337 174.600 -0.183 0.000 1.241 256 S CA -0.585 57.493 58.200 -0.202 0.000 1.041 256 S CB 0.563 63.594 63.200 -0.282 0.000 0.987 256 S HN 0.659 nan 8.310 nan 0.000 0.512 257 F N 3.003 122.639 119.950 -0.522 0.000 3.034 257 F HA 0.448 4.977 4.527 0.002 0.000 0.371 257 F C -1.471 174.132 175.800 -0.327 0.000 1.233 257 F CA -0.586 57.208 58.000 -0.344 0.000 1.134 257 F CB 0.354 39.249 39.000 -0.176 0.000 1.495 257 F HN 0.541 nan 8.300 nan 0.000 0.563 258 Y N 2.769 122.910 120.300 -0.264 0.000 2.780 258 Y HA 0.381 4.963 4.550 0.054 0.000 0.340 258 Y C 1.127 176.876 175.900 -0.253 0.000 1.216 258 Y CA -0.376 57.636 58.100 -0.147 0.000 1.245 258 Y CB -0.344 38.080 38.460 -0.059 0.000 1.492 258 Y HN 0.196 nan 8.280 nan 0.000 0.660 259 V N 0.484 120.467 119.914 0.115 0.000 2.343 259 V HA -0.294 3.824 4.120 -0.003 0.000 0.247 259 V C 1.637 177.667 176.094 -0.107 0.000 1.051 259 V CA 2.276 64.605 62.300 0.048 0.000 1.036 259 V CB -0.378 31.527 31.823 0.138 0.000 0.654 259 V HN 0.883 nan 8.190 nan 0.000 0.451 260 Q N -0.231 119.497 119.800 -0.119 0.000 2.124 260 Q HA -0.189 4.149 4.340 -0.003 0.000 0.202 260 Q C 1.858 177.709 176.000 -0.249 0.000 0.977 260 Q CA 1.970 57.658 55.803 -0.191 0.000 0.850 260 Q CB -0.565 28.111 28.738 -0.103 0.000 0.901 260 Q HN 0.578 nan 8.270 nan 0.000 0.429 261 D N 0.628 120.803 120.400 -0.375 0.000 2.123 261 D HA -0.192 4.446 4.640 -0.003 0.000 0.196 261 D C 1.806 177.762 176.300 -0.573 0.000 0.992 261 D CA 1.479 55.087 54.000 -0.653 0.000 0.833 261 D CB -0.073 39.941 40.800 -1.311 0.000 0.954 261 D HN 0.327 nan 8.370 nan 0.000 0.455 262 E N 0.498 120.413 120.200 -0.474 0.000 2.107 262 E HA -0.045 4.303 4.350 -0.003 0.000 0.191 262 E C 2.199 178.764 176.600 -0.057 0.000 0.982 262 E CA 0.422 56.831 56.400 0.015 0.000 0.809 262 E CB -0.220 29.589 29.700 0.182 0.000 0.756 262 E HN 0.252 nan 8.360 nan 0.000 0.459 263 I N 0.014 120.405 120.570 -0.298 0.000 2.208 263 I HA -0.286 3.882 4.170 -0.003 0.000 0.245 263 I C 2.057 177.945 176.117 -0.382 0.000 1.097 263 I CA 1.375 62.300 61.300 -0.624 0.000 1.363 263 I CB -0.387 37.004 38.000 -1.015 0.000 1.051 263 I HN 0.235 nan 8.210 nan 0.000 0.413 264 Y N 1.794 121.906 120.300 -0.312 0.000 2.114 264 Y HA -0.315 4.234 4.550 -0.003 0.000 0.284 264 Y C 2.724 178.583 175.900 -0.069 0.000 1.143 264 Y CA 1.827 59.825 58.100 -0.171 0.000 1.135 264 Y CB -0.118 38.265 38.460 -0.128 0.000 0.980 264 Y HN -0.058 nan 8.280 nan 0.000 0.499 265 K N 0.503 121.056 120.400 0.256 0.000 2.127 265 K HA -0.213 4.105 4.320 -0.003 0.000 0.208 265 K C 0.881 177.537 176.600 0.094 0.000 1.047 265 K CA 1.810 58.238 56.287 0.235 0.000 0.927 265 K CB -0.153 32.514 32.500 0.278 0.000 0.716 265 K HN 0.375 nan 8.250 nan 0.000 0.450 266 R N 0.620 121.149 120.500 0.049 0.000 2.893 266 R HA 0.060 4.398 4.340 -0.003 0.000 0.317 266 R C 1.299 177.631 176.300 0.052 0.000 1.239 266 R CA -0.141 55.996 56.100 0.063 0.000 1.128 266 R CB 0.353 30.730 30.300 0.129 0.000 1.377 266 R HN 0.245 nan 8.270 nan 0.000 0.583 267 K N 0.274 120.637 120.400 -0.062 0.000 2.097 267 K HA -0.115 4.203 4.320 -0.003 0.000 0.206 267 K C 1.525 178.150 176.600 0.041 0.000 1.049 267 K CA 1.963 58.203 56.287 -0.077 0.000 0.933 267 K CB -0.184 32.108 32.500 -0.345 0.000 0.717 267 K HN 0.076 nan 8.250 nan 0.000 0.442 268 T N -1.174 113.382 114.554 0.004 0.000 2.985 268 T HA -0.084 4.264 4.350 -0.003 0.000 0.266 268 T C 1.902 176.643 174.700 0.069 0.000 1.076 268 T CA 0.965 63.078 62.100 0.020 0.000 1.135 268 T CB 0.020 68.876 68.868 -0.019 0.000 0.890 268 T HN 0.447 nan 8.240 nan 0.000 0.480 269 E N 0.779 121.036 120.200 0.096 0.000 2.106 269 E HA -0.070 4.278 4.350 -0.003 0.000 0.192 269 E C 1.690 178.398 176.600 0.182 0.000 0.984 269 E CA 0.856 57.330 56.400 0.123 0.000 0.806 269 E CB -0.698 29.083 29.700 0.135 0.000 0.750 269 E HN 0.536 nan 8.360 nan 0.000 0.458 270 F N 0.559 120.550 119.950 0.068 0.000 2.163 270 F HA 0.046 4.574 4.527 0.000 0.000 0.297 270 F C 1.766 177.627 175.800 0.102 0.000 1.094 270 F CA 1.222 59.276 58.000 0.091 0.000 1.290 270 F CB -0.116 38.889 39.000 0.008 0.000 1.017 270 F HN 0.039 nan 8.300 nan 0.000 0.483 271 L N 0.095 121.393 121.223 0.126 0.000 2.141 271 L HA -0.231 4.107 4.340 -0.003 0.000 0.209 271 L C 2.007 178.915 176.870 0.063 0.000 1.094 271 L CA 1.562 56.453 54.840 0.084 0.000 0.763 271 L CB -0.901 41.233 42.059 0.125 0.000 0.908 271 L HN 0.245 nan 8.230 nan 0.000 0.437 272 N N 0.133 118.866 118.700 0.055 0.000 2.043 272 N HA -0.215 4.523 4.740 -0.003 0.000 0.193 272 N C 1.915 177.471 175.510 0.076 0.000 1.037 272 N CA 1.066 54.155 53.050 0.065 0.000 0.851 272 N CB -0.209 38.319 38.487 0.069 0.000 1.027 272 N HN 0.195 nan 8.380 nan 0.000 0.422 273 L N 0.020 121.231 121.223 -0.020 0.000 1.997 273 L HA -0.240 4.098 4.340 -0.003 0.000 0.216 273 L C 2.277 179.129 176.870 -0.030 0.000 1.074 273 L CA 1.417 56.192 54.840 -0.109 0.000 0.763 273 L CB -0.568 41.388 42.059 -0.172 0.000 0.890 273 L HN 0.211 nan 8.230 nan 0.000 0.434 274 F N 0.421 120.215 119.950 -0.260 0.000 2.234 274 F HA -0.168 4.360 4.527 0.001 0.000 0.299 274 F C 2.304 178.045 175.800 -0.097 0.000 1.087 274 F CA 1.515 59.383 58.000 -0.221 0.000 1.340 274 F CB -0.148 38.672 39.000 -0.301 0.000 1.031 274 F HN 0.117 nan 8.300 nan 0.000 0.500 275 N N -0.464 118.169 118.700 -0.112 0.000 2.508 275 N HA -0.031 4.707 4.740 -0.003 0.000 0.186 275 N C 1.242 176.675 175.510 -0.129 0.000 1.034 275 N CA 0.569 53.514 53.050 -0.175 0.000 0.885 275 N CB -0.455 38.003 38.487 -0.048 0.000 1.135 275 N HN 0.176 nan 8.380 nan 0.000 0.435 276 N N 0.169 118.847 118.700 -0.037 0.000 2.512 276 N HA -0.046 4.692 4.740 -0.003 0.000 0.183 276 N C 0.171 175.512 175.510 -0.281 0.000 1.073 276 N CA 0.657 53.637 53.050 -0.116 0.000 0.911 276 N CB 0.087 38.540 38.487 -0.057 0.000 0.964 276 N HN 0.359 nan 8.380 nan 0.000 0.447 277 Y N -0.421 119.773 120.300 -0.176 0.000 2.626 277 Y HA 0.175 4.723 4.550 -0.002 0.000 0.248 277 Y C 1.077 176.850 175.900 -0.212 0.000 1.147 277 Y CA -0.082 57.912 58.100 -0.176 0.000 1.219 277 Y CB 0.125 38.487 38.460 -0.163 0.000 1.279 277 Y HN -0.099 nan 8.280 nan 0.000 0.541 278 K N -0.070 120.234 120.400 -0.159 0.000 3.177 278 K HA -0.233 4.085 4.320 -0.003 0.000 0.266 278 K C 0.100 176.562 176.600 -0.230 0.000 0.937 278 K CA 0.933 57.074 56.287 -0.244 0.000 0.702 278 K CB -3.203 nan 32.500 nan 0.000 1.365 278 K HN 0.460 nan 8.250 nan 0.000 0.466 279 C N 2.191 121.361 119.300 -0.217 0.000 2.662 279 C HA 0.311 4.769 4.460 -0.003 0.000 0.420 279 C C 0.792 175.716 174.990 -0.109 0.000 1.314 279 C CA -0.787 58.137 59.018 -0.157 0.000 1.963 279 C CB 0.456 28.171 27.740 -0.042 0.000 2.686 279 C HN 0.694 nan 8.230 nan 0.000 0.609 280 E N 2.598 122.713 120.200 -0.142 0.000 2.223 280 E HA 0.230 4.578 4.350 -0.003 0.000 0.282 280 E C -0.470 176.293 176.600 0.271 0.000 1.046 280 E CA 0.104 56.550 56.400 0.077 0.000 0.857 280 E CB 0.984 30.770 29.700 0.143 0.000 1.055 280 E HN 0.578 nan 8.360 nan 0.000 0.409 281 L N 4.223 125.598 121.223 0.253 0.000 2.295 281 L HA 0.332 4.671 4.340 -0.003 0.000 0.285 281 L C -1.244 175.766 176.870 0.233 0.000 1.035 281 L CA -0.790 54.229 54.840 0.298 0.000 0.806 281 L CB 0.560 42.753 42.059 0.223 0.000 1.214 281 L HN 0.471 nan 8.230 nan 0.000 0.426 282 Y N 5.023 125.621 120.300 0.496 0.000 2.326 282 Y HA 0.461 5.007 4.550 -0.006 0.000 0.329 282 Y C -0.111 176.178 175.900 0.647 0.000 0.973 282 Y CA -0.555 57.924 58.100 0.630 0.000 1.162 282 Y CB 1.653 40.550 38.460 0.728 0.000 1.147 282 Y HN 0.321 nan 8.280 nan 0.000 0.456 283 I N 3.601 124.600 120.570 0.714 0.000 2.354 283 I HA 0.480 4.648 4.170 -0.003 0.000 0.292 283 I C -0.599 175.815 176.117 0.495 0.000 0.989 283 I CA -0.692 60.921 61.300 0.521 0.000 1.188 283 I CB 1.340 39.514 38.000 0.290 0.000 1.342 283 I HN 0.584 nan 8.210 nan 0.000 0.457 284 C N 5.410 124.916 119.300 0.344 0.000 2.642 284 C HA 0.890 5.348 4.460 -0.003 0.000 0.344 284 C C 0.177 175.103 174.990 -0.107 0.000 1.110 284 C CA 0.619 59.636 59.018 -0.001 0.000 1.298 284 C CB 0.308 27.951 27.740 -0.161 0.000 1.827 284 C HN 1.145 nan 8.230 nan 0.000 0.467 285 G N 4.523 113.138 108.800 -0.309 0.000 2.292 285 G HA2 0.166 4.124 3.960 -0.003 0.000 0.194 285 G HA3 0.166 4.124 3.960 -0.003 0.000 0.194 285 G C -1.211 173.450 174.900 -0.399 0.000 1.329 285 G CA -0.461 44.399 45.100 -0.400 0.000 1.100 285 G HN 0.909 nan 8.290 nan 0.000 0.470 286 L N 1.342 122.424 121.223 -0.235 0.000 2.482 286 L HA 0.256 4.594 4.340 -0.003 0.000 0.273 286 L C 2.266 179.081 176.870 -0.090 0.000 1.228 286 L CA 0.451 55.196 54.840 -0.158 0.000 0.827 286 L CB 0.699 42.685 42.059 -0.123 0.000 1.099 286 L HN 0.927 nan 8.230 nan 0.000 0.494 287 K N -0.262 120.112 120.400 -0.044 0.000 2.057 287 K HA -0.098 4.221 4.320 -0.003 0.000 0.206 287 K C 1.759 178.380 176.600 0.035 0.000 1.050 287 K CA 1.468 57.758 56.287 0.006 0.000 0.935 287 K CB -0.452 32.068 32.500 0.033 0.000 0.715 287 K HN 0.477 nan 8.250 nan 0.000 0.439 288 S N 1.721 117.436 115.700 0.024 0.000 2.381 288 S HA -0.228 4.240 4.470 -0.003 0.000 0.230 288 S C 1.932 176.569 174.600 0.062 0.000 1.052 288 S CA 1.943 60.172 58.200 0.048 0.000 1.068 288 S CB -0.734 62.471 63.200 0.007 0.000 0.918 288 S HN 0.319 nan 8.310 nan 0.000 0.448 289 I N 1.514 122.100 120.570 0.026 0.000 2.121 289 I HA -0.367 3.801 4.170 -0.003 0.000 0.243 289 I C 2.687 178.830 176.117 0.044 0.000 1.047 289 I CA 2.038 63.355 61.300 0.029 0.000 1.308 289 I CB -0.593 37.427 38.000 0.034 0.000 1.015 289 I HN 0.289 nan 8.210 nan 0.000 0.410 290 R N 0.396 120.926 120.500 0.050 0.000 2.134 290 R HA -0.270 4.068 4.340 -0.003 0.000 0.248 290 R C 2.470 178.776 176.300 0.010 0.000 1.143 290 R CA 2.281 58.395 56.100 0.024 0.000 0.957 290 R CB -0.635 29.668 30.300 0.005 0.000 0.867 290 R HN 0.382 nan 8.270 nan 0.000 0.441 291 Y N 0.273 120.576 120.300 0.005 0.000 2.242 291 Y HA -0.185 4.359 4.550 -0.011 0.000 0.291 291 Y C 2.445 178.346 175.900 0.002 0.000 1.137 291 Y CA 1.544 59.647 58.100 0.005 0.000 1.181 291 Y CB 0.082 38.545 38.460 0.006 0.000 0.989 291 Y HN 0.037 nan 8.280 nan 0.000 0.527 292 K N 0.025 120.526 120.400 0.168 0.000 2.103 292 K HA -0.071 4.247 4.320 -0.003 0.000 0.204 292 K C 1.825 178.450 176.600 0.040 0.000 1.052 292 K CA 1.276 57.619 56.287 0.094 0.000 0.945 292 K CB -0.722 31.804 32.500 0.044 0.000 0.722 292 K HN 0.176 nan 8.250 nan 0.000 0.443 293 V N 0.918 120.826 119.914 -0.009 0.000 2.283 293 V HA -0.186 3.933 4.120 -0.003 0.000 0.243 293 V C 2.443 178.515 176.094 -0.037 0.000 1.039 293 V CA 1.625 63.885 62.300 -0.067 0.000 1.016 293 V CB -0.397 31.378 31.823 -0.080 0.000 0.650 293 V HN 0.292 nan 8.190 nan 0.000 0.449 294 M N -0.314 119.262 119.600 -0.040 0.000 2.337 294 M HA -0.204 4.274 4.480 -0.003 0.000 0.261 294 M C 1.723 177.999 176.300 -0.041 0.000 1.067 294 M CA 1.537 56.797 55.300 -0.067 0.000 1.074 294 M CB -0.877 31.655 32.600 -0.112 0.000 1.395 294 M HN 0.409 nan 8.290 nan 0.000 0.431 295 D N 0.089 120.492 120.400 0.005 0.000 2.213 295 D HA 0.084 4.723 4.640 -0.003 0.000 0.205 295 D C 1.438 177.767 176.300 0.049 0.000 0.961 295 D CA 0.714 54.740 54.000 0.044 0.000 0.853 295 D CB 0.104 40.967 40.800 0.104 0.000 0.967 295 D HN 0.365 nan 8.370 nan 0.000 0.496 296 I N 1.187 121.779 120.570 0.037 0.000 3.609 296 I HA -0.079 4.089 4.170 -0.003 0.000 0.305 296 I C 0.150 176.297 176.117 0.050 0.000 1.239 296 I CA 0.410 61.727 61.300 0.028 0.000 1.191 296 I CB -0.154 37.825 38.000 -0.035 0.000 1.020 296 I HN -0.027 nan 8.210 nan 0.000 0.471 297 L N -3.526 117.716 121.223 0.031 0.000 3.584 297 L HA 0.303 4.641 4.340 -0.003 0.000 0.354 297 L C 0.839 177.730 176.870 0.035 0.000 1.345 297 L CA -0.084 54.774 54.840 0.031 0.000 0.970 297 L CB -0.591 41.408 42.059 -0.101 0.000 1.374 297 L HN -0.248 nan 8.230 nan 0.000 0.612 298 K N -0.052 120.367 120.400 0.032 0.000 2.228 298 K HA 0.319 4.637 4.320 -0.003 0.000 0.202 298 K C 0.785 177.383 176.600 -0.002 0.000 1.051 298 K CA 0.694 56.989 56.287 0.014 0.000 0.960 298 K CB 0.398 32.903 32.500 0.008 0.000 0.743 298 K HN 0.496 nan 8.250 nan 0.000 0.458 299 S N -1.440 114.250 115.700 -0.017 0.000 2.840 299 S HA 0.432 4.900 4.470 -0.003 0.000 0.307 299 S C -1.206 173.358 174.600 -0.059 0.000 1.180 299 S CA -0.672 57.454 58.200 -0.124 0.000 0.846 299 S CB 0.656 63.666 63.200 -0.316 0.000 1.233 299 S HN 0.391 nan 8.310 nan 0.000 0.548 305 E N 1.380 121.582 120.200 0.005 0.000 2.028 305 E HA -0.053 4.295 4.350 -0.003 0.000 0.191 305 E C 0.593 177.192 176.600 -0.003 0.000 0.988 305 E CA 1.041 57.440 56.400 -0.002 0.000 0.799 305 E CB 0.166 29.861 29.700 -0.008 0.000 0.755 305 E HN 0.207 nan 8.360 nan 0.000 0.447 306 K N -0.648 119.748 120.400 -0.006 0.000 2.987 306 K HA 0.264 4.582 4.320 -0.003 0.000 0.224 306 K C -0.599 175.988 176.600 -0.022 0.000 1.209 306 K CA -0.457 55.823 56.287 -0.013 0.000 0.971 306 K CB 1.078 33.567 32.500 -0.018 0.000 1.252 306 K HN -0.213 nan 8.250 nan 0.000 0.580 307 K N 0.717 121.107 120.400 -0.016 0.000 3.609 307 K HA -0.167 4.151 4.320 -0.003 0.000 0.277 307 K C 0.137 176.759 176.600 0.037 0.000 1.196 307 K CA 1.676 57.980 56.287 0.028 0.000 1.022 307 K CB -1.288 31.227 32.500 0.026 0.000 1.292 307 K HN 0.732 nan 8.250 nan 0.000 0.484 308 K N 0.085 120.481 120.400 -0.006 0.000 2.477 308 K HA 0.225 4.543 4.320 -0.003 0.000 0.208 308 K C 1.303 177.857 176.600 -0.077 0.000 1.117 308 K CA -0.127 56.142 56.287 -0.030 0.000 1.039 308 K CB 0.762 33.245 32.500 -0.028 0.000 0.937 308 K HN 0.049 nan 8.250 nan 0.000 0.570 309 K N 0.699 121.052 120.400 -0.079 0.000 2.214 309 K HA 0.151 4.470 4.320 -0.003 0.000 0.201 309 K C 1.462 177.944 176.600 -0.196 0.000 1.049 309 K CA 0.311 56.530 56.287 -0.113 0.000 0.978 309 K CB 0.343 32.805 32.500 -0.063 0.000 0.842 309 K HN -0.072 nan 8.250 nan 0.000 0.474 310 R N 1.231 121.665 120.500 -0.110 0.000 2.346 310 R HA 0.131 4.469 4.340 -0.003 0.000 0.225 310 R C -0.506 175.749 176.300 -0.074 0.000 0.987 310 R CA 0.129 56.181 56.100 -0.079 0.000 1.106 310 R CB 0.251 30.518 30.300 -0.054 0.000 1.090 310 R HN -0.054 nan 8.270 nan 0.000 0.502 311 V N 0.803 120.541 119.914 -0.293 0.000 2.735 311 V HA 0.340 4.458 4.120 -0.003 0.000 0.310 311 V C -0.422 175.324 176.094 -0.580 0.000 1.061 311 V CA -0.852 61.294 62.300 -0.257 0.000 0.913 311 V CB 2.375 34.150 31.823 -0.080 0.000 1.005 311 V HN 0.264 nan 8.190 nan 0.000 0.428 312 H N 2.603 121.623 119.070 -0.084 0.000 2.865 312 H HA 0.694 5.247 4.556 -0.005 0.000 0.362 312 H C -1.120 174.435 175.328 0.378 0.000 1.114 312 H CA -0.620 55.468 56.048 0.066 0.000 1.208 312 H CB 2.374 32.026 29.762 -0.182 0.000 1.727 312 H HN 0.558 nan 8.280 nan 0.000 0.534 313 V N -0.266 119.965 119.914 0.529 0.000 2.823 313 V HA 0.626 4.744 4.120 -0.003 0.000 0.312 313 V C -0.330 175.910 176.094 0.244 0.000 1.072 313 V CA -0.829 61.717 62.300 0.410 0.000 0.937 313 V CB 2.677 34.617 31.823 0.194 0.000 1.013 313 V HN 0.907 nan 8.190 nan 0.000 0.430 314 E N 2.320 122.461 120.200 -0.098 0.000 2.432 314 E HA 0.581 4.929 4.350 -0.003 0.000 0.272 314 E C -1.314 175.203 176.600 -0.138 0.000 0.937 314 E CA -0.547 55.711 56.400 -0.237 0.000 0.812 314 E CB 2.097 31.367 29.700 -0.717 0.000 1.377 314 E HN 1.114 nan 8.360 nan 0.000 0.399 315 V N 1.676 121.581 119.914 -0.015 0.000 2.715 315 V HA 0.873 4.991 4.120 -0.003 0.000 0.310 315 V C -0.844 175.292 176.094 0.070 0.000 1.054 315 V CA -0.423 61.844 62.300 -0.055 0.000 0.928 315 V CB 0.742 32.546 31.823 -0.030 0.000 1.007 315 V HN 0.641 nan 8.190 nan 0.000 0.437 316 Y N 0.000 120.276 120.300 -0.040 0.000 2.660 316 Y HA 0.000 4.554 4.550 0.007 0.000 0.201 316 Y CA 0.000 58.081 58.100 -0.031 0.000 1.940 316 Y CB 0.000 38.427 38.460 -0.055 0.000 1.050 316 Y HN 0.000 nan 8.280 nan 0.000 0.758