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 1xtv_1_G DATA FIRST_RESID 2 DATA SEQUENCE PLYVIDKPIT LHILTQLRDK YTDQINFRKN LVRLGRILGY EISNTLDYEI DATA SEQUENCE VEVETPLGVK TKGVDITDLN NIVIINILRA AVPLVEGLLK AFPKARQGVI DATA SEQUENCE GASRVEVDGK EVPKDMDVYI YYKKIPDIRA KVDNVIIADP MIATASTMLK DATA SEQUENCE VLEEVVKANP KRIYIVSIIS SEYGVNKILS KYPFIYLFTV AIDPELNNKG DATA SEQUENCE YILPGLGDAG DRAFG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.152 177.300 -0.247 0.000 1.155 2 P CA 0.000 62.916 63.100 -0.307 0.000 0.800 2 P CB 0.000 31.466 31.700 -0.391 0.000 0.726 3 L N 1.666 122.696 121.223 -0.320 0.000 2.289 3 L HA 0.598 4.938 4.340 -0.000 0.000 0.285 3 L C -1.480 175.108 176.870 -0.471 0.000 1.049 3 L CA -0.350 54.338 54.840 -0.254 0.000 0.804 3 L CB 0.459 42.414 42.059 -0.174 0.000 1.195 3 L HN 0.329 nan 8.230 nan 0.000 0.428 4 Y N 4.467 124.561 120.300 -0.343 0.000 2.447 4 Y HA 0.466 5.016 4.550 -0.000 0.000 0.325 4 Y C -0.377 175.353 175.900 -0.282 0.000 0.976 4 Y CA -0.773 57.041 58.100 -0.476 0.000 1.280 4 Y CB 1.734 39.437 38.460 -1.260 0.000 1.104 4 Y HN 0.263 nan 8.280 nan 0.000 0.486 5 V N 5.656 125.550 119.914 -0.034 0.000 2.334 5 V HA 0.189 4.309 4.120 -0.000 0.000 0.267 5 V C 0.148 176.283 176.094 0.069 0.000 1.040 5 V CA -0.571 61.744 62.300 0.025 0.000 0.866 5 V CB 0.407 32.234 31.823 0.007 0.000 1.019 5 V HN 0.513 nan 8.190 nan 0.000 0.468 6 I N 5.517 126.160 120.570 0.122 0.000 2.268 6 I HA 0.152 4.322 4.170 -0.000 0.000 0.298 6 I C 0.686 176.870 176.117 0.112 0.000 1.185 6 I CA -0.126 61.263 61.300 0.148 0.000 1.548 6 I CB -0.247 37.884 38.000 0.218 0.000 1.492 6 I HN 0.665 nan 8.210 nan 0.000 0.711 7 D N 3.444 123.896 120.400 0.086 0.000 2.706 7 D HA 0.066 4.706 4.640 -0.000 0.000 0.236 7 D C 0.338 176.680 176.300 0.070 0.000 1.231 7 D CA -0.351 53.692 54.000 0.071 0.000 0.828 7 D CB 0.067 40.899 40.800 0.053 0.000 1.015 7 D HN 0.243 nan 8.370 nan 0.000 0.484 8 K N 0.967 121.417 120.400 0.083 0.000 2.355 8 K HA 0.085 4.405 4.320 -0.000 0.000 0.270 8 K C -1.527 175.115 176.600 0.069 0.000 1.003 8 K CA -1.388 54.945 56.287 0.077 0.000 0.957 8 K CB 0.706 33.261 32.500 0.092 0.000 0.939 8 K HN -0.135 nan 8.250 nan 0.000 0.482 9 P HA -0.266 nan 4.420 nan 0.000 0.219 9 P C 1.235 178.582 177.300 0.078 0.000 1.158 9 P CA 1.171 64.308 63.100 0.061 0.000 0.895 9 P CB 0.088 31.813 31.700 0.042 0.000 0.792 10 I N -0.671 119.930 120.570 0.052 0.000 2.226 10 I HA -0.214 3.956 4.170 -0.000 0.000 0.245 10 I C 2.059 178.230 176.117 0.091 0.000 1.100 10 I CA 2.277 63.602 61.300 0.042 0.000 1.374 10 I CB -1.277 36.718 38.000 -0.008 0.000 1.057 10 I HN 0.035 nan 8.210 nan 0.000 0.413 11 T N -1.299 113.304 114.554 0.082 0.000 2.821 11 T HA -0.155 4.195 4.350 -0.000 0.000 0.267 11 T C 2.024 176.772 174.700 0.081 0.000 1.046 11 T CA 1.550 63.698 62.100 0.081 0.000 1.139 11 T CB -0.969 67.951 68.868 0.087 0.000 0.871 11 T HN 0.384 nan 8.240 nan 0.000 0.454 12 L N 0.315 121.588 121.223 0.084 0.000 2.201 12 L HA -0.068 4.272 4.340 -0.000 0.000 0.212 12 L C 3.042 179.949 176.870 0.062 0.000 1.105 12 L CA 1.493 56.372 54.840 0.065 0.000 0.775 12 L CB -0.844 41.252 42.059 0.061 0.000 0.913 12 L HN 0.460 nan 8.230 nan 0.000 0.440 13 H N 0.980 120.055 119.070 0.009 0.000 2.326 13 H HA -0.127 4.429 4.556 -0.000 0.000 0.301 13 H C 2.263 177.587 175.328 -0.007 0.000 1.081 13 H CA 1.797 57.847 56.048 0.003 0.000 1.334 13 H CB 0.146 29.908 29.762 0.000 0.000 1.385 13 H HN 0.272 nan 8.280 nan 0.000 0.504 14 I N 0.446 121.097 120.570 0.136 0.000 2.142 14 I HA -0.275 3.895 4.170 -0.000 0.000 0.240 14 I C 2.777 178.866 176.117 -0.046 0.000 1.078 14 I CA 0.822 62.153 61.300 0.051 0.000 1.343 14 I CB -0.339 37.687 38.000 0.043 0.000 1.046 14 I HN 0.195 nan 8.210 nan 0.000 0.405 15 L N 0.740 121.949 121.223 -0.023 0.000 2.043 15 L HA -0.244 4.096 4.340 -0.000 0.000 0.212 15 L C 2.436 179.284 176.870 -0.037 0.000 1.075 15 L CA 2.191 57.015 54.840 -0.028 0.000 0.752 15 L CB -1.118 40.945 42.059 0.007 0.000 0.891 15 L HN 0.191 nan 8.230 nan 0.000 0.432 16 T N -0.614 113.905 114.554 -0.058 0.000 2.803 16 T HA -0.182 4.168 4.350 -0.000 0.000 0.269 16 T C 1.815 176.476 174.700 -0.065 0.000 1.052 16 T CA 1.495 63.555 62.100 -0.066 0.000 1.136 16 T CB -0.166 68.633 68.868 -0.115 0.000 0.864 16 T HN 0.482 nan 8.240 nan 0.000 0.467 17 Q N 0.384 120.124 119.800 -0.101 0.000 2.083 17 Q HA 0.100 4.440 4.340 -0.000 0.000 0.198 17 Q C 2.510 178.496 176.000 -0.022 0.000 0.969 17 Q CA 0.875 56.638 55.803 -0.067 0.000 0.838 17 Q CB -0.362 28.323 28.738 -0.089 0.000 0.900 17 Q HN 0.498 nan 8.270 nan 0.000 0.436 18 L N 0.304 121.482 121.223 -0.074 0.000 2.056 18 L HA -0.167 4.173 4.340 -0.000 0.000 0.207 18 L C 2.576 179.535 176.870 0.149 0.000 1.078 18 L CA 1.192 55.989 54.840 -0.070 0.000 0.749 18 L CB -0.357 41.568 42.059 -0.223 0.000 0.901 18 L HN 0.179 nan 8.230 nan 0.000 0.433 19 R N -0.484 120.064 120.500 0.080 0.000 2.092 19 R HA -0.092 4.248 4.340 -0.000 0.000 0.231 19 R C 0.661 177.006 176.300 0.076 0.000 1.119 19 R CA 0.416 56.568 56.100 0.087 0.000 0.970 19 R CB -0.634 29.696 30.300 0.050 0.000 0.864 19 R HN 0.186 nan 8.270 nan 0.000 0.440 20 D N 2.577 123.018 120.400 0.068 0.000 2.479 20 D HA -0.092 4.548 4.640 -0.000 0.000 0.257 20 D C 0.913 177.248 176.300 0.058 0.000 1.230 20 D CA 0.373 54.418 54.000 0.075 0.000 0.912 20 D CB 0.683 41.539 40.800 0.093 0.000 1.130 20 D HN 0.262 nan 8.370 nan 0.000 0.515 21 K N 3.204 123.578 120.400 -0.043 0.000 2.360 21 K HA -0.221 4.099 4.320 -0.000 0.000 0.201 21 K C 1.049 177.524 176.600 -0.208 0.000 1.046 21 K CA 1.223 57.411 56.287 -0.165 0.000 0.940 21 K CB -0.259 32.062 32.500 -0.298 0.000 0.748 21 K HN 0.466 nan 8.250 nan 0.000 0.465 22 Y N 2.079 122.391 120.300 0.020 0.000 2.519 22 Y HA 0.036 4.586 4.550 -0.000 0.000 0.287 22 Y C 0.625 176.543 175.900 0.028 0.000 1.128 22 Y CA 0.148 58.257 58.100 0.016 0.000 1.282 22 Y CB 0.141 38.607 38.460 0.010 0.000 1.027 22 Y HN -0.079 nan 8.280 nan 0.000 0.551 23 T N 3.202 117.860 114.554 0.173 0.000 2.831 23 T HA -0.062 4.287 4.350 -0.000 0.000 0.291 23 T C 0.135 174.913 174.700 0.131 0.000 0.981 23 T CA -0.210 61.980 62.100 0.150 0.000 1.174 23 T CB -0.133 68.840 68.868 0.174 0.000 0.929 23 T HN 0.307 nan 8.240 nan 0.000 0.532 24 D N 2.860 123.325 120.400 0.107 0.000 2.371 24 D HA -0.039 4.601 4.640 -0.000 0.000 0.242 24 D C 1.254 177.607 176.300 0.089 0.000 1.218 24 D CA -0.569 53.476 54.000 0.075 0.000 0.945 24 D CB 0.856 41.694 40.800 0.062 0.000 1.137 24 D HN 0.643 nan 8.370 nan 0.000 0.464 25 Q N 0.209 120.032 119.800 0.039 0.000 2.291 25 Q HA -0.086 4.254 4.340 -0.000 0.000 0.205 25 Q C 2.044 178.090 176.000 0.077 0.000 0.970 25 Q CA 1.110 56.932 55.803 0.031 0.000 0.876 25 Q CB -0.246 28.466 28.738 -0.043 0.000 0.935 25 Q HN 0.593 nan 8.270 nan 0.000 0.455 26 I N 0.930 121.541 120.570 0.067 0.000 2.233 26 I HA -0.201 3.969 4.170 -0.000 0.000 0.243 26 I C 1.608 177.765 176.117 0.067 0.000 1.093 26 I CA 0.902 62.239 61.300 0.061 0.000 1.380 26 I CB -0.338 37.690 38.000 0.048 0.000 1.067 26 I HN 0.318 nan 8.210 nan 0.000 0.413 27 N N 0.724 119.469 118.700 0.075 0.000 2.270 27 N HA -0.158 4.582 4.740 -0.000 0.000 0.181 27 N C 1.734 177.278 175.510 0.056 0.000 1.016 27 N CA 1.046 54.130 53.050 0.058 0.000 0.870 27 N CB -0.457 38.064 38.487 0.056 0.000 0.979 27 N HN 0.230 nan 8.380 nan 0.000 0.431 28 F N 2.298 122.231 119.950 -0.028 0.000 2.069 28 F HA -0.152 4.375 4.527 -0.000 0.000 0.298 28 F C 2.367 178.133 175.800 -0.057 0.000 1.113 28 F CA 1.566 59.538 58.000 -0.046 0.000 1.214 28 F CB 0.018 38.973 39.000 -0.076 0.000 0.978 28 F HN -0.089 nan 8.300 nan 0.000 0.474 29 R N 0.047 120.639 120.500 0.154 0.000 2.115 29 R HA -0.156 4.184 4.340 -0.000 0.000 0.230 29 R C 2.324 178.615 176.300 -0.015 0.000 1.111 29 R CA 1.387 57.519 56.100 0.054 0.000 0.976 29 R CB -0.356 29.978 30.300 0.056 0.000 0.870 29 R HN 0.283 nan 8.270 nan 0.000 0.445 30 K N 0.675 121.070 120.400 -0.007 0.000 2.026 30 K HA -0.135 4.185 4.320 -0.000 0.000 0.208 30 K C 1.653 178.222 176.600 -0.050 0.000 1.048 30 K CA 1.434 57.712 56.287 -0.016 0.000 0.929 30 K CB 0.040 32.540 32.500 -0.000 0.000 0.713 30 K HN 0.119 nan 8.250 nan 0.000 0.439 31 N N 0.846 119.487 118.700 -0.099 0.000 2.244 31 N HA -0.126 4.614 4.740 -0.000 0.000 0.183 31 N C 1.859 177.281 175.510 -0.147 0.000 1.016 31 N CA 0.870 53.844 53.050 -0.127 0.000 0.866 31 N CB -0.077 38.300 38.487 -0.184 0.000 0.980 31 N HN 0.216 nan 8.380 nan 0.000 0.430 32 L N 0.627 121.732 121.223 -0.196 0.000 2.131 32 L HA -0.109 4.231 4.340 -0.000 0.000 0.210 32 L C 2.123 178.960 176.870 -0.056 0.000 1.092 32 L CA 0.661 55.417 54.840 -0.140 0.000 0.759 32 L CB -0.193 41.792 42.059 -0.123 0.000 0.903 32 L HN -0.033 nan 8.230 nan 0.000 0.435 33 V N -0.885 119.005 119.914 -0.040 0.000 2.453 33 V HA -0.207 3.913 4.120 -0.000 0.000 0.247 33 V C 2.598 178.677 176.094 -0.024 0.000 1.048 33 V CA 1.361 63.650 62.300 -0.017 0.000 1.049 33 V CB -0.636 31.182 31.823 -0.008 0.000 0.672 33 V HN 0.388 nan 8.190 nan 0.000 0.457 34 R N -0.429 120.050 120.500 -0.034 0.000 2.070 34 R HA -0.133 4.207 4.340 -0.000 0.000 0.233 34 R C 2.297 178.582 176.300 -0.024 0.000 1.137 34 R CA 1.529 57.610 56.100 -0.032 0.000 0.945 34 R CB -0.713 29.569 30.300 -0.031 0.000 0.845 34 R HN 0.343 nan 8.270 nan 0.000 0.430 35 L N 0.472 121.680 121.223 -0.024 0.000 2.079 35 L HA -0.087 4.253 4.340 -0.000 0.000 0.210 35 L C 2.193 179.067 176.870 0.007 0.000 1.081 35 L CA 2.041 56.878 54.840 -0.005 0.000 0.752 35 L CB -1.162 40.886 42.059 -0.018 0.000 0.896 35 L HN 0.275 nan 8.230 nan 0.000 0.433 36 G N -1.294 107.505 108.800 -0.001 0.000 2.422 36 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.218 36 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.218 36 G C 1.823 176.717 174.900 -0.010 0.000 1.146 36 G CA 0.577 45.681 45.100 0.007 0.000 0.769 36 G HN 0.327 nan 8.290 nan 0.000 0.547 37 R N -0.194 120.290 120.500 -0.026 0.000 2.062 37 R HA 0.045 4.385 4.340 -0.000 0.000 0.231 37 R C 2.645 178.928 176.300 -0.028 0.000 1.136 37 R CA 1.257 57.325 56.100 -0.053 0.000 0.948 37 R CB -0.425 29.839 30.300 -0.061 0.000 0.845 37 R HN 0.395 nan 8.270 nan 0.000 0.430 38 I N 0.980 121.552 120.570 0.003 0.000 2.286 38 I HA -0.285 3.885 4.170 -0.000 0.000 0.248 38 I C 2.222 178.413 176.117 0.124 0.000 1.115 38 I CA 1.248 62.591 61.300 0.071 0.000 1.392 38 I CB -0.265 37.770 38.000 0.057 0.000 1.065 38 I HN 0.148 nan 8.210 nan 0.000 0.418 39 L N 0.410 121.668 121.223 0.058 0.000 2.093 39 L HA -0.077 4.263 4.340 -0.000 0.000 0.208 39 L C 2.709 179.531 176.870 -0.080 0.000 1.085 39 L CA 1.392 56.247 54.840 0.026 0.000 0.755 39 L CB -1.091 40.991 42.059 0.039 0.000 0.904 39 L HN 0.306 nan 8.230 nan 0.000 0.435 40 G N -0.766 107.988 108.800 -0.077 0.000 2.432 40 G HA2 -0.348 3.612 3.960 -0.000 0.000 0.219 40 G HA3 -0.348 3.612 3.960 -0.000 0.000 0.219 40 G C 1.456 176.172 174.900 -0.305 0.000 1.135 40 G CA 0.815 45.808 45.100 -0.179 0.000 0.767 40 G HN 0.367 nan 8.290 nan 0.000 0.550 41 Y N 1.533 121.665 120.300 -0.280 0.000 2.089 41 Y HA -0.085 4.465 4.550 -0.000 0.000 0.282 41 Y C 2.727 178.545 175.900 -0.136 0.000 1.139 41 Y CA 1.974 59.942 58.100 -0.220 0.000 1.123 41 Y CB -0.263 38.109 38.460 -0.147 0.000 0.980 41 Y HN 0.140 nan 8.280 nan 0.000 0.493 42 E N 0.825 120.819 120.200 -0.342 0.000 2.070 42 E HA -0.229 4.121 4.350 -0.000 0.000 0.197 42 E C 2.441 178.868 176.600 -0.289 0.000 1.004 42 E CA 1.843 58.054 56.400 -0.315 0.000 0.805 42 E CB -0.618 29.109 29.700 0.045 0.000 0.744 42 E HN 0.648 nan 8.360 nan 0.000 0.451 43 I N 1.517 121.824 120.570 -0.438 0.000 2.163 43 I HA -0.312 3.858 4.170 -0.000 0.000 0.243 43 I C 2.554 178.469 176.117 -0.336 0.000 1.085 43 I CA 1.539 62.451 61.300 -0.648 0.000 1.347 43 I CB -0.498 37.066 38.000 -0.727 0.000 1.044 43 I HN 0.096 nan 8.210 nan 0.000 0.408 44 S N 0.801 116.391 115.700 -0.184 0.000 2.402 44 S HA -0.219 4.251 4.470 -0.000 0.000 0.233 44 S C 1.774 176.306 174.600 -0.113 0.000 1.030 44 S CA 1.421 59.574 58.200 -0.078 0.000 1.003 44 S CB -0.599 62.530 63.200 -0.119 0.000 0.813 44 S HN 0.446 nan 8.310 nan 0.000 0.477 45 N N 1.695 120.282 118.700 -0.189 0.000 2.396 45 N HA -0.045 4.695 4.740 -0.000 0.000 0.180 45 N C 1.799 177.315 175.510 0.009 0.000 1.028 45 N CA 1.690 54.672 53.050 -0.115 0.000 0.893 45 N CB -0.525 37.848 38.487 -0.191 0.000 0.967 45 N HN 0.861 nan 8.380 nan 0.000 0.440 46 T N -1.732 112.825 114.554 0.004 0.000 3.088 46 T HA 0.140 4.490 4.350 -0.000 0.000 0.259 46 T C 1.180 175.917 174.700 0.062 0.000 1.122 46 T CA -0.001 62.145 62.100 0.078 0.000 1.095 46 T CB -0.037 68.883 68.868 0.087 0.000 0.930 46 T HN -0.027 nan 8.240 nan 0.000 0.508 47 L N 1.770 123.013 121.223 0.033 0.000 2.473 47 L HA 0.313 4.653 4.340 -0.000 0.000 0.268 47 L C 0.627 177.554 176.870 0.095 0.000 1.215 47 L CA -0.576 54.286 54.840 0.037 0.000 0.823 47 L CB 0.163 42.223 42.059 0.002 0.000 1.099 47 L HN 0.148 nan 8.230 nan 0.000 0.483 48 D N 0.293 120.718 120.400 0.042 0.000 2.350 48 D HA 0.268 4.908 4.640 -0.000 0.000 0.249 48 D C -0.937 175.389 176.300 0.043 0.000 1.119 48 D CA 0.260 54.249 54.000 -0.019 0.000 0.886 48 D CB 0.561 41.342 40.800 -0.031 0.000 1.195 48 D HN 0.270 nan 8.370 nan 0.000 0.437 49 Y N -0.366 119.943 120.300 0.015 0.000 2.644 49 Y HA 0.611 5.161 4.550 -0.000 0.000 0.338 49 Y C -0.953 174.955 175.900 0.014 0.000 1.119 49 Y CA -1.201 56.906 58.100 0.012 0.000 1.060 49 Y CB 0.869 39.336 38.460 0.010 0.000 1.294 49 Y HN 0.364 nan 8.280 nan 0.000 0.472 50 E N 1.567 121.906 120.200 0.232 0.000 2.343 50 E HA 0.508 4.858 4.350 -0.000 0.000 0.270 50 E C -1.399 175.319 176.600 0.196 0.000 0.895 50 E CA -1.078 55.405 56.400 0.137 0.000 0.767 50 E CB 2.450 32.183 29.700 0.056 0.000 1.248 50 E HN 0.524 nan 8.360 nan 0.000 0.440 51 I N 2.535 123.191 120.570 0.143 0.000 2.496 51 I HA 0.164 4.334 4.170 -0.000 0.000 0.285 51 I C 0.787 176.946 176.117 0.070 0.000 1.080 51 I CA -0.315 61.053 61.300 0.114 0.000 1.404 51 I CB 0.439 38.494 38.000 0.092 0.000 1.403 51 I HN 0.618 nan 8.210 nan 0.000 0.539 52 V N 4.002 123.949 119.914 0.055 0.000 3.119 52 V HA 0.719 4.839 4.120 -0.000 0.000 0.309 52 V C -0.624 175.486 176.094 0.027 0.000 1.304 52 V CA -0.733 61.590 62.300 0.037 0.000 1.057 52 V CB 2.590 34.433 31.823 0.034 0.000 1.150 52 V HN 0.723 nan 8.190 nan 0.000 0.474 53 E N 0.237 120.449 120.200 0.020 0.000 2.278 53 E HA 0.610 4.960 4.350 -0.000 0.000 0.272 53 E C -1.534 175.072 176.600 0.012 0.000 0.890 53 E CA -0.472 55.937 56.400 0.015 0.000 0.770 53 E CB 2.513 32.221 29.700 0.014 0.000 1.212 53 E HN 0.986 nan 8.360 nan 0.000 0.415 54 V N -0.588 119.332 119.914 0.009 0.000 3.074 54 V HA 0.592 4.712 4.120 -0.000 0.000 0.314 54 V C -0.349 175.748 176.094 0.004 0.000 1.117 54 V CA -0.961 61.343 62.300 0.006 0.000 1.014 54 V CB 2.200 34.025 31.823 0.004 0.000 1.057 54 V HN 0.679 nan 8.190 nan 0.000 0.438 55 E N 1.771 121.973 120.200 0.003 0.000 2.129 55 E HA 0.492 4.842 4.350 -0.000 0.000 0.268 55 E C -0.031 176.569 176.600 0.001 0.000 0.900 55 E CA -0.475 55.927 56.400 0.003 0.000 0.755 55 E CB 1.494 31.196 29.700 0.003 0.000 1.117 55 E HN 1.056 nan 8.360 nan 0.000 0.410 56 T N 1.432 115.986 114.554 0.001 0.000 2.813 56 T HA 0.166 4.516 4.350 -0.000 0.000 0.297 56 T C -1.765 172.935 174.700 -0.001 0.000 1.036 56 T CA -1.320 60.780 62.100 -0.001 0.000 1.044 56 T CB 0.938 69.805 68.868 -0.001 0.000 0.993 56 T HN 0.261 nan 8.240 nan 0.000 0.535 57 P HA 0.040 nan 4.420 nan 0.000 0.218 57 P C 1.271 178.571 177.300 -0.001 0.000 1.148 57 P CA 0.801 63.900 63.100 -0.001 0.000 0.822 57 P CB -0.128 31.570 31.700 -0.002 0.000 0.784 58 L N -1.780 119.442 121.223 -0.001 0.000 2.700 58 L HA 0.104 4.444 4.340 -0.000 0.000 0.240 58 L C 1.049 177.919 176.870 -0.000 0.000 1.162 58 L CA 0.469 55.308 54.840 -0.001 0.000 0.874 58 L CB -1.435 40.623 42.059 -0.001 0.000 1.001 58 L HN 0.113 nan 8.230 nan 0.000 0.447 59 G N 0.746 109.547 108.800 0.000 0.000 2.333 59 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.296 59 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.296 59 G C -0.314 174.587 174.900 0.001 0.000 1.059 59 G CA 0.149 45.249 45.100 0.001 0.000 1.050 59 G HN 0.164 nan 8.290 nan 0.000 0.508 60 V N 0.066 119.981 119.914 0.001 0.000 2.668 60 V HA 0.421 4.541 4.120 -0.000 0.000 0.304 60 V C 0.308 176.404 176.094 0.003 0.000 1.071 60 V CA -1.321 60.980 62.300 0.002 0.000 0.894 60 V CB 1.925 33.749 31.823 0.002 0.000 1.008 60 V HN 0.411 nan 8.190 nan 0.000 0.425 61 K N 1.960 122.362 120.400 0.004 0.000 2.185 61 K HA 0.699 5.019 4.320 -0.000 0.000 0.271 61 K C -0.090 176.513 176.600 0.005 0.000 1.013 61 K CA -0.214 56.076 56.287 0.005 0.000 0.943 61 K CB 1.618 34.121 32.500 0.006 0.000 0.998 61 K HN 0.784 nan 8.250 nan 0.000 0.468 62 T N 0.751 115.309 114.554 0.006 0.000 2.889 62 T HA 0.220 4.570 4.350 -0.000 0.000 0.315 62 T C -1.225 173.480 174.700 0.009 0.000 1.291 62 T CA -0.953 61.151 62.100 0.006 0.000 1.028 62 T CB 1.035 69.905 68.868 0.004 0.000 1.235 62 T HN 0.446 nan 8.240 nan 0.000 0.491 63 K N 1.322 121.728 120.400 0.011 0.000 2.319 63 K HA 0.580 4.900 4.320 -0.000 0.000 0.265 63 K C 0.443 177.051 176.600 0.012 0.000 1.000 63 K CA -0.020 56.277 56.287 0.016 0.000 0.943 63 K CB 0.737 33.250 32.500 0.021 0.000 0.950 63 K HN 0.779 nan 8.250 nan 0.000 0.485 64 G N 0.084 108.894 108.800 0.017 0.000 2.687 64 G HA2 0.499 4.459 3.960 -0.000 0.000 0.291 64 G HA3 0.499 4.459 3.960 -0.000 0.000 0.291 64 G C -1.666 173.242 174.900 0.014 0.000 1.420 64 G CA -0.580 44.524 45.100 0.006 0.000 0.796 64 G HN 0.370 nan 8.290 nan 0.000 0.485 65 V N 0.695 120.600 119.914 -0.015 0.000 2.495 65 V HA 0.571 4.691 4.120 -0.000 0.000 0.298 65 V C -1.229 174.866 176.094 0.002 0.000 1.031 65 V CA -0.465 61.821 62.300 -0.024 0.000 0.871 65 V CB 1.779 33.492 31.823 -0.183 0.000 0.988 65 V HN 0.766 nan 8.190 nan 0.000 0.432 66 D N 4.312 124.748 120.400 0.060 0.000 2.469 66 D HA 0.379 5.019 4.640 -0.000 0.000 0.251 66 D C -0.383 175.974 176.300 0.095 0.000 1.173 66 D CA -0.349 53.684 54.000 0.056 0.000 0.882 66 D CB 1.159 41.988 40.800 0.049 0.000 1.129 66 D HN 0.433 nan 8.370 nan 0.000 0.549 67 I N 4.439 125.056 120.570 0.077 0.000 2.278 67 I HA 0.036 4.206 4.170 -0.000 0.000 0.300 67 I C 1.390 177.548 176.117 0.067 0.000 1.174 67 I CA -0.088 61.274 61.300 0.104 0.000 1.347 67 I CB 0.431 38.478 38.000 0.079 0.000 1.473 67 I HN 0.372 nan 8.210 nan 0.000 0.595 68 T N 2.071 116.663 114.554 0.063 0.000 2.759 68 T HA -0.183 4.167 4.350 -0.000 0.000 0.269 68 T C 1.364 176.079 174.700 0.024 0.000 1.042 68 T CA 1.308 63.430 62.100 0.038 0.000 1.140 68 T CB -0.159 68.728 68.868 0.031 0.000 0.864 68 T HN 0.513 nan 8.240 nan 0.000 0.455 69 D N 1.024 121.437 120.400 0.021 0.000 2.351 69 D HA 0.018 4.658 4.640 -0.000 0.000 0.216 69 D C 1.828 178.119 176.300 -0.014 0.000 0.968 69 D CA 0.357 54.355 54.000 -0.004 0.000 0.899 69 D CB -0.293 40.498 40.800 -0.015 0.000 0.907 69 D HN 0.367 nan 8.370 nan 0.000 0.514 70 L N 0.260 121.497 121.223 0.023 0.000 2.450 70 L HA -0.148 4.192 4.340 -0.000 0.000 0.224 70 L C 0.992 177.883 176.870 0.034 0.000 1.149 70 L CA 0.814 55.688 54.840 0.056 0.000 0.816 70 L CB -0.257 41.851 42.059 0.082 0.000 0.932 70 L HN -0.024 nan 8.230 nan 0.000 0.449 71 N N -0.905 117.802 118.700 0.012 0.000 2.236 71 N HA 0.029 4.769 4.740 -0.000 0.000 0.196 71 N C -0.101 175.401 175.510 -0.013 0.000 1.114 71 N CA 0.121 53.174 53.050 0.005 0.000 0.859 71 N CB 0.389 38.881 38.487 0.008 0.000 0.982 71 N HN 0.133 nan 8.380 nan 0.000 0.493 72 N N 0.939 119.619 118.700 -0.032 0.000 2.765 72 N HA 0.298 5.038 4.740 -0.000 0.000 0.277 72 N C -1.239 174.218 175.510 -0.088 0.000 1.750 72 N CA -0.036 52.986 53.050 -0.045 0.000 0.827 72 N CB 1.261 39.729 38.487 -0.032 0.000 1.200 72 N HN 0.098 nan 8.380 nan 0.000 0.494 73 I N 0.385 120.886 120.570 -0.115 0.000 2.582 73 I HA 0.465 4.635 4.170 -0.000 0.000 0.292 73 I C -0.561 175.467 176.117 -0.148 0.000 1.066 73 I CA -1.060 60.117 61.300 -0.204 0.000 1.053 73 I CB 2.738 40.514 38.000 -0.374 0.000 1.241 73 I HN -0.247 nan 8.210 nan 0.000 0.421 74 V N 6.659 126.486 119.914 -0.144 0.000 2.482 74 V HA 0.456 4.576 4.120 -0.000 0.000 0.295 74 V C -0.172 175.864 176.094 -0.096 0.000 1.026 74 V CA -0.417 61.831 62.300 -0.087 0.000 0.856 74 V CB 1.970 33.765 31.823 -0.047 0.000 1.001 74 V HN 0.471 nan 8.190 nan 0.000 0.424 75 I N 5.605 126.131 120.570 -0.073 0.000 2.353 75 I HA 0.463 4.633 4.170 -0.000 0.000 0.293 75 I C -0.405 175.707 176.117 -0.007 0.000 0.992 75 I CA -0.375 60.893 61.300 -0.053 0.000 1.268 75 I CB 1.620 39.602 38.000 -0.030 0.000 1.387 75 I HN 0.432 nan 8.210 nan 0.000 0.478 76 I N 6.229 126.802 120.570 0.006 0.000 2.328 76 I HA 0.193 4.363 4.170 -0.000 0.000 0.287 76 I C 0.076 176.219 176.117 0.044 0.000 1.012 76 I CA -0.266 61.051 61.300 0.029 0.000 1.195 76 I CB 0.943 38.961 38.000 0.029 0.000 1.350 76 I HN 0.603 nan 8.210 nan 0.000 0.464 77 N N 6.873 125.605 118.700 0.054 0.000 2.420 77 N HA 0.287 5.027 4.740 -0.000 0.000 0.249 77 N C 0.771 176.327 175.510 0.076 0.000 1.033 77 N CA -0.444 52.644 53.050 0.064 0.000 0.944 77 N CB 0.794 39.317 38.487 0.059 0.000 1.113 77 N HN 0.606 nan 8.380 nan 0.000 0.502 78 I N 4.932 125.551 120.570 0.081 0.000 3.605 78 I HA -0.039 4.131 4.170 -0.000 0.000 0.301 78 I C 0.718 176.893 176.117 0.096 0.000 1.267 78 I CA 0.204 61.559 61.300 0.092 0.000 1.236 78 I CB -0.718 37.335 38.000 0.088 0.000 1.010 78 I HN 0.668 nan 8.210 nan 0.000 0.491 79 L N -0.817 120.458 121.223 0.086 0.000 5.766 79 L HA -0.416 3.924 4.340 -0.000 0.000 0.272 79 L C 1.328 178.264 176.870 0.109 0.000 1.146 79 L CA 0.432 55.317 54.840 0.074 0.000 1.320 79 L CB -0.761 41.321 42.059 0.037 0.000 2.115 79 L HN 0.400 nan 8.230 nan 0.000 0.874 80 R N -1.362 119.190 120.500 0.086 0.000 3.853 80 R HA -0.334 4.006 4.340 -0.000 0.000 0.440 80 R C 0.994 177.556 176.300 0.438 0.000 0.241 80 R CA 1.522 57.727 56.100 0.175 0.000 1.395 80 R CB -1.665 28.729 30.300 0.157 0.000 0.984 80 R HN 0.994 nan 8.270 nan 0.000 0.570 81 A N 0.681 123.756 122.820 0.426 0.000 2.216 81 A HA 0.154 4.474 4.320 -0.000 0.000 0.214 81 A C 2.079 179.785 177.584 0.202 0.000 1.160 81 A CA 1.851 54.057 52.037 0.282 0.000 0.725 81 A CB -0.426 18.670 19.000 0.160 0.000 0.784 81 A HN 0.653 nan 8.150 nan 0.000 0.472 82 A N -0.656 122.276 122.820 0.185 0.000 2.016 82 A HA 0.161 4.481 4.320 -0.000 0.000 0.217 82 A C 2.061 179.723 177.584 0.131 0.000 1.162 82 A CA 1.135 53.253 52.037 0.135 0.000 0.662 82 A CB -0.624 18.445 19.000 0.114 0.000 0.812 82 A HN 0.283 nan 8.150 nan 0.000 0.450 83 V N 0.976 120.990 119.914 0.167 0.000 2.218 83 V HA -0.269 3.851 4.120 -0.000 0.000 0.251 83 V C 0.047 176.214 176.094 0.121 0.000 1.057 83 V CA 2.982 65.371 62.300 0.150 0.000 1.022 83 V CB -1.621 30.325 31.823 0.205 0.000 0.645 83 V HN 0.394 nan 8.190 nan 0.000 0.451 84 P HA -0.175 nan 4.420 nan 0.000 0.216 84 P C 1.863 179.195 177.300 0.054 0.000 1.153 84 P CA 1.361 64.509 63.100 0.080 0.000 0.858 84 P CB -0.120 31.617 31.700 0.063 0.000 0.789 85 L N -0.764 120.494 121.223 0.059 0.000 2.083 85 L HA -0.128 4.212 4.340 -0.000 0.000 0.209 85 L C 2.091 178.992 176.870 0.052 0.000 1.083 85 L CA 1.808 56.676 54.840 0.047 0.000 0.752 85 L CB -0.947 41.147 42.059 0.059 0.000 0.899 85 L HN -0.186 nan 8.230 nan 0.000 0.433 86 V N -0.570 119.382 119.914 0.063 0.000 2.453 86 V HA -0.223 3.897 4.120 -0.000 0.000 0.247 86 V C 2.487 178.614 176.094 0.055 0.000 1.048 86 V CA 1.637 63.974 62.300 0.061 0.000 1.049 86 V CB -0.579 31.281 31.823 0.062 0.000 0.672 86 V HN 0.568 nan 8.190 nan 0.000 0.457 87 E N 0.664 120.895 120.200 0.050 0.000 2.118 87 E HA -0.206 4.144 4.350 -0.000 0.000 0.195 87 E C 2.234 178.850 176.600 0.026 0.000 0.992 87 E CA 1.546 57.969 56.400 0.039 0.000 0.804 87 E CB -0.373 29.351 29.700 0.041 0.000 0.741 87 E HN 0.586 nan 8.360 nan 0.000 0.458 88 G N 0.857 109.670 108.800 0.022 0.000 2.394 88 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.214 88 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.214 88 G C 1.557 176.458 174.900 0.001 0.000 1.176 88 G CA 0.520 45.622 45.100 0.003 0.000 0.786 88 G HN 0.198 nan 8.290 nan 0.000 0.533 89 L N 0.257 121.502 121.223 0.037 0.000 2.079 89 L HA -0.038 4.302 4.340 -0.000 0.000 0.210 89 L C 2.631 179.586 176.870 0.143 0.000 1.081 89 L CA 0.285 55.180 54.840 0.092 0.000 0.752 89 L CB -0.260 41.884 42.059 0.142 0.000 0.896 89 L HN 0.113 nan 8.230 nan 0.000 0.433 90 L N -0.304 120.981 121.223 0.103 0.000 2.291 90 L HA -0.129 4.211 4.340 -0.000 0.000 0.214 90 L C 2.449 179.340 176.870 0.036 0.000 1.120 90 L CA 1.438 56.340 54.840 0.104 0.000 0.799 90 L CB -1.000 41.099 42.059 0.067 0.000 0.925 90 L HN 0.274 nan 8.230 nan 0.000 0.446 91 K N -0.145 120.247 120.400 -0.014 0.000 2.211 91 K HA 0.014 4.334 4.320 -0.000 0.000 0.203 91 K C 1.990 178.513 176.600 -0.127 0.000 1.050 91 K CA 1.150 57.405 56.287 -0.054 0.000 0.945 91 K CB -0.097 32.371 32.500 -0.052 0.000 0.732 91 K HN 0.232 nan 8.250 nan 0.000 0.451 92 A N 0.055 122.732 122.820 -0.238 0.000 2.030 92 A HA 0.093 4.413 4.320 -0.000 0.000 0.215 92 A C 0.504 177.694 177.584 -0.656 0.000 1.164 92 A CA 0.320 52.059 52.037 -0.496 0.000 0.697 92 A CB -0.028 18.530 19.000 -0.737 0.000 0.827 92 A HN 0.156 nan 8.150 nan 0.000 0.457 93 F N -0.484 119.433 119.950 -0.054 0.000 2.363 93 F HA 0.352 4.879 4.527 -0.000 0.000 0.366 93 F C -1.943 173.832 175.800 -0.041 0.000 1.083 93 F CA -2.006 55.959 58.000 -0.060 0.000 1.176 93 F CB 1.429 40.379 39.000 -0.083 0.000 1.432 93 F HN 0.031 nan 8.300 nan 0.000 0.482 94 P HA -0.160 nan 4.420 nan 0.000 0.216 94 P C 0.699 178.031 177.300 0.054 0.000 1.150 94 P CA 1.484 64.611 63.100 0.045 0.000 0.837 94 P CB 0.186 31.895 31.700 0.016 0.000 0.786 95 K N -0.805 119.634 120.400 0.066 0.000 2.469 95 K HA 0.330 4.650 4.320 -0.000 0.000 0.201 95 K C 0.499 177.120 176.600 0.035 0.000 1.028 95 K CA -0.344 55.969 56.287 0.043 0.000 1.170 95 K CB 0.134 32.655 32.500 0.035 0.000 0.874 95 K HN 0.064 nan 8.250 nan 0.000 0.507 96 A N 1.535 124.386 122.820 0.052 0.000 2.363 96 A HA 0.352 4.672 4.320 -0.000 0.000 0.270 96 A C -0.332 177.255 177.584 0.005 0.000 1.121 96 A CA -0.493 51.549 52.037 0.009 0.000 0.800 96 A CB 0.351 19.357 19.000 0.009 0.000 1.052 96 A HN 0.223 nan 8.150 nan 0.000 0.493 97 R N 1.149 121.641 120.500 -0.013 0.000 2.357 97 R HA 0.389 4.729 4.340 -0.000 0.000 0.296 97 R C 0.073 176.372 176.300 -0.002 0.000 1.052 97 R CA -0.117 55.981 56.100 -0.003 0.000 0.988 97 R CB 0.963 31.260 30.300 -0.005 0.000 1.025 97 R HN 0.842 nan 8.270 nan 0.000 0.469 98 Q N 1.232 121.040 119.800 0.013 0.000 2.256 98 Q HA 0.578 4.918 4.340 -0.000 0.000 0.257 98 Q C -0.733 175.285 176.000 0.030 0.000 0.936 98 Q CA -0.728 55.087 55.803 0.020 0.000 0.903 98 Q CB 1.763 30.517 28.738 0.027 0.000 1.263 98 Q HN 0.801 nan 8.270 nan 0.000 0.440 99 G N 1.089 109.910 108.800 0.036 0.000 2.498 99 G HA2 0.635 4.595 3.960 -0.000 0.000 0.312 99 G HA3 0.635 4.595 3.960 -0.000 0.000 0.312 99 G C -1.113 173.831 174.900 0.073 0.000 1.230 99 G CA -0.429 44.704 45.100 0.054 0.000 0.968 99 G HN 0.680 nan 8.290 nan 0.000 0.481 100 V N -1.631 118.351 119.914 0.113 0.000 2.962 100 V HA 0.847 4.967 4.120 -0.000 0.000 0.313 100 V C -0.731 175.468 176.094 0.174 0.000 1.099 100 V CA -1.170 61.209 62.300 0.132 0.000 0.971 100 V CB 1.937 33.836 31.823 0.125 0.000 1.028 100 V HN 0.678 nan 8.190 nan 0.000 0.430 101 I N 2.725 123.389 120.570 0.158 0.000 2.560 101 I HA 0.444 4.614 4.170 -0.000 0.000 0.283 101 I C 0.755 176.980 176.117 0.179 0.000 1.115 101 I CA -0.455 60.945 61.300 0.165 0.000 1.066 101 I CB 1.996 40.062 38.000 0.111 0.000 1.221 101 I HN 0.956 nan 8.210 nan 0.000 0.450 102 G N 5.540 114.486 108.800 0.244 0.000 3.197 102 G HA2 0.457 4.417 3.960 -0.000 0.000 0.257 102 G HA3 0.457 4.417 3.960 -0.000 0.000 0.257 102 G C 0.366 175.463 174.900 0.327 0.000 0.835 102 G CA -0.079 45.172 45.100 0.253 0.000 2.001 102 G HN 0.632 nan 8.290 nan 0.000 0.625 103 A N 0.789 123.748 122.820 0.231 0.000 2.293 103 A HA 0.845 5.165 4.320 -0.000 0.000 0.302 103 A C 0.248 177.969 177.584 0.229 0.000 1.119 103 A CA -0.418 51.749 52.037 0.217 0.000 0.823 103 A CB 1.172 20.252 19.000 0.132 0.000 1.097 103 A HN 0.507 nan 8.150 nan 0.000 0.491 104 S N 0.581 116.424 115.700 0.239 0.000 2.616 104 S HA 0.325 4.795 4.470 -0.000 0.000 0.276 104 S C -0.289 174.362 174.600 0.084 0.000 1.159 104 S CA -0.829 57.491 58.200 0.200 0.000 1.000 104 S CB 1.062 64.454 63.200 0.321 0.000 1.117 104 S HN 1.000 nan 8.310 nan 0.000 0.464 105 R N 1.085 121.590 120.500 0.008 0.000 2.811 105 R HA 0.427 4.767 4.340 -0.000 0.000 0.265 105 R C -0.634 175.584 176.300 -0.137 0.000 1.026 105 R CA -0.408 55.643 56.100 -0.082 0.000 1.142 105 R CB 0.109 30.370 30.300 -0.065 0.000 1.027 105 R HN 0.283 nan 8.270 nan 0.000 0.465 106 V N 2.464 122.237 119.914 -0.236 0.000 2.406 106 V HA 0.037 4.157 4.120 -0.000 0.000 0.272 106 V C 0.639 176.675 176.094 -0.096 0.000 1.043 106 V CA -0.471 61.680 62.300 -0.249 0.000 0.915 106 V CB 1.066 32.654 31.823 -0.391 0.000 0.988 106 V HN 0.779 nan 8.190 nan 0.000 0.466 107 E N 4.045 124.232 120.200 -0.023 0.000 2.558 107 E HA 0.029 4.379 4.350 -0.000 0.000 0.255 107 E C -0.258 176.350 176.600 0.013 0.000 0.968 107 E CA 0.033 56.448 56.400 0.026 0.000 0.939 107 E CB 1.135 30.878 29.700 0.071 0.000 0.921 107 E HN 0.608 nan 8.360 nan 0.000 0.477 108 V N 1.873 121.797 119.914 0.016 0.000 3.109 108 V HA 0.183 4.303 4.120 -0.000 0.000 0.317 108 V C 1.264 177.372 176.094 0.023 0.000 1.074 108 V CA -0.149 62.156 62.300 0.008 0.000 1.033 108 V CB 1.426 33.245 31.823 -0.005 0.000 1.111 108 V HN 0.698 nan 8.190 nan 0.000 0.458 109 D N 0.364 120.772 120.400 0.014 0.000 2.183 109 D HA 0.085 4.725 4.640 -0.000 0.000 0.203 109 D C 1.472 177.781 176.300 0.015 0.000 0.969 109 D CA 1.478 55.487 54.000 0.015 0.000 0.842 109 D CB -0.298 40.507 40.800 0.009 0.000 0.957 109 D HN 1.687 nan 8.370 nan 0.000 0.484 110 G N 0.555 109.362 108.800 0.011 0.000 2.175 110 G HA2 -0.330 3.630 3.960 -0.000 0.000 0.244 110 G HA3 -0.330 3.630 3.960 -0.000 0.000 0.244 110 G C 1.014 175.914 174.900 -0.000 0.000 0.982 110 G CA 0.381 45.487 45.100 0.009 0.000 0.641 110 G HN 0.440 nan 8.290 nan 0.000 0.527 111 K N 0.180 120.578 120.400 -0.002 0.000 2.439 111 K HA 0.157 4.477 4.320 -0.000 0.000 0.197 111 K C 0.792 177.385 176.600 -0.011 0.000 1.041 111 K CA 0.874 57.158 56.287 -0.005 0.000 0.970 111 K CB 0.163 32.661 32.500 -0.003 0.000 0.773 111 K HN 0.584 nan 8.250 nan 0.000 0.479 112 E N -0.316 119.875 120.200 -0.016 0.000 2.413 112 E HA 0.201 4.551 4.350 -0.000 0.000 0.277 112 E C -1.409 175.169 176.600 -0.038 0.000 0.958 112 E CA -0.659 55.726 56.400 -0.025 0.000 0.779 112 E CB 2.774 32.459 29.700 -0.024 0.000 1.278 112 E HN -0.253 nan 8.360 nan 0.000 0.456 113 V N 4.234 124.115 119.914 -0.054 0.000 2.446 113 V HA 0.111 4.231 4.120 -0.000 0.000 0.276 113 V C -1.825 174.203 176.094 -0.109 0.000 1.030 113 V CA -0.947 61.301 62.300 -0.086 0.000 1.033 113 V CB 0.060 31.818 31.823 -0.108 0.000 0.993 113 V HN 0.495 nan 8.190 nan 0.000 0.477 114 P HA 0.191 nan 4.420 nan 0.000 0.268 114 P C -0.196 177.006 177.300 -0.162 0.000 1.204 114 P CA -0.162 62.878 63.100 -0.099 0.000 0.768 114 P CB 1.396 33.052 31.700 -0.073 0.000 0.842 115 K N 1.003 121.351 120.400 -0.087 0.000 2.412 115 K HA 0.168 4.487 4.320 -0.000 0.000 0.201 115 K C -0.111 176.552 176.600 0.105 0.000 1.275 115 K CA 0.719 56.992 56.287 -0.023 0.000 0.910 115 K CB 0.455 32.970 32.500 0.024 0.000 1.346 115 K HN 0.505 nan 8.250 nan 0.000 0.490 116 D N 1.586 122.015 120.400 0.048 0.000 2.469 116 D HA 0.320 4.960 4.640 -0.000 0.000 0.251 116 D C -0.256 176.048 176.300 0.007 0.000 1.173 116 D CA -0.066 53.959 54.000 0.043 0.000 0.882 116 D CB 1.710 42.532 40.800 0.036 0.000 1.129 116 D HN -0.052 nan 8.370 nan 0.000 0.549 117 M N 0.706 120.304 119.600 -0.003 0.000 2.528 117 M HA 0.235 4.715 4.480 -0.000 0.000 0.318 117 M C -0.053 176.212 176.300 -0.058 0.000 1.195 117 M CA -0.769 54.509 55.300 -0.038 0.000 1.000 117 M CB 1.325 33.895 32.600 -0.049 0.000 1.615 117 M HN 0.015 nan 8.290 nan 0.000 0.469 118 D N 1.153 121.492 120.400 -0.103 0.000 2.382 118 D HA 0.318 4.958 4.640 -0.000 0.000 0.245 118 D C -1.007 175.172 176.300 -0.203 0.000 1.120 118 D CA 0.219 54.131 54.000 -0.147 0.000 0.890 118 D CB 1.001 41.674 40.800 -0.211 0.000 1.201 118 D HN 0.148 nan 8.370 nan 0.000 0.433 119 V N 3.554 123.377 119.914 -0.151 0.000 2.447 119 V HA 0.201 4.321 4.120 -0.000 0.000 0.292 119 V C -0.716 175.359 176.094 -0.032 0.000 1.021 119 V CA -0.792 61.445 62.300 -0.104 0.000 0.850 119 V CB 0.602 32.413 31.823 -0.019 0.000 1.005 119 V HN 0.452 nan 8.190 nan 0.000 0.426 120 Y N 4.763 125.035 120.300 -0.047 0.000 2.319 120 Y HA 0.491 5.041 4.550 -0.000 0.000 0.328 120 Y C 0.496 176.280 175.900 -0.193 0.000 1.133 120 Y CA -0.624 57.357 58.100 -0.198 0.000 1.265 120 Y CB 1.286 39.537 38.460 -0.347 0.000 1.218 120 Y HN 0.462 nan 8.280 nan 0.000 0.508 121 I N 4.432 124.953 120.570 -0.081 0.000 2.502 121 I HA 0.089 4.259 4.170 -0.000 0.000 0.276 121 I C -0.483 175.589 176.117 -0.074 0.000 1.057 121 I CA -0.361 60.931 61.300 -0.013 0.000 1.163 121 I CB 0.464 38.474 38.000 0.018 0.000 1.288 121 I HN 0.750 nan 8.210 nan 0.000 0.479 122 Y N 4.663 125.023 120.300 0.100 0.000 2.184 122 Y HA -0.067 4.483 4.550 -0.000 0.000 0.290 122 Y C 0.659 176.636 175.900 0.128 0.000 1.129 122 Y CA 1.146 59.299 58.100 0.089 0.000 1.144 122 Y CB -0.067 38.449 38.460 0.094 0.000 0.995 122 Y HN 0.454 nan 8.280 nan 0.000 0.513 123 Y N 0.161 120.577 120.300 0.192 0.000 2.545 123 Y HA 0.518 5.067 4.550 -0.000 0.000 0.348 123 Y C -0.909 175.038 175.900 0.078 0.000 1.002 123 Y CA -2.095 56.068 58.100 0.105 0.000 1.039 123 Y CB 1.707 40.218 38.460 0.085 0.000 1.271 123 Y HN -0.197 nan 8.280 nan 0.000 0.467 124 K N 4.893 125.100 120.400 -0.321 0.000 2.729 124 K HA 0.320 4.640 4.320 -0.000 0.000 0.269 124 K C -2.202 174.274 176.600 -0.207 0.000 1.065 124 K CA -0.656 55.566 56.287 -0.108 0.000 1.000 124 K CB 0.826 33.289 32.500 -0.062 0.000 1.283 124 K HN 0.488 nan 8.250 nan 0.000 0.491 125 K N 5.141 125.546 120.400 0.007 0.000 2.502 125 K HA 0.547 4.867 4.320 -0.000 0.000 0.254 125 K C -1.484 175.161 176.600 0.074 0.000 0.947 125 K CA -0.454 55.858 56.287 0.043 0.000 0.834 125 K CB 0.882 33.522 32.500 0.234 0.000 1.112 125 K HN 0.545 nan 8.250 nan 0.000 0.427 126 I N 4.999 125.588 120.570 0.032 0.000 2.656 126 I HA 0.403 4.573 4.170 -0.000 0.000 0.292 126 I C -1.963 174.165 176.117 0.018 0.000 1.144 126 I CA -2.259 59.059 61.300 0.030 0.000 1.038 126 I CB 2.090 40.103 38.000 0.021 0.000 1.244 126 I HN 0.547 nan 8.210 nan 0.000 0.420 127 P HA 0.073 nan 4.420 nan 0.000 0.271 127 P C -0.973 176.329 177.300 0.003 0.000 1.244 127 P CA -0.320 62.786 63.100 0.010 0.000 0.793 127 P CB 0.417 32.121 31.700 0.007 0.000 0.984 128 D N 0.919 121.319 120.400 0.001 0.000 2.338 128 D HA 0.131 4.771 4.640 -0.000 0.000 0.255 128 D C 0.109 176.406 176.300 -0.005 0.000 1.237 128 D CA 0.186 54.184 54.000 -0.002 0.000 0.883 128 D CB 0.212 41.011 40.800 -0.002 0.000 1.087 128 D HN 0.195 nan 8.370 nan 0.000 0.485 129 I N 4.028 124.594 120.570 -0.005 0.000 2.379 129 I HA 0.061 4.231 4.170 -0.000 0.000 0.290 129 I C 0.960 177.071 176.117 -0.009 0.000 1.063 129 I CA -0.307 60.988 61.300 -0.008 0.000 1.351 129 I CB 0.466 38.462 38.000 -0.006 0.000 1.410 129 I HN -0.007 nan 8.210 nan 0.000 0.505 130 R N 5.898 126.392 120.500 -0.011 0.000 2.296 130 R HA 0.431 4.771 4.340 -0.000 0.000 0.323 130 R C 0.145 176.438 176.300 -0.011 0.000 1.067 130 R CA -0.495 55.599 56.100 -0.010 0.000 0.946 130 R CB 0.510 30.804 30.300 -0.010 0.000 0.991 130 R HN 0.694 nan 8.270 nan 0.000 0.448 131 A N 3.179 125.992 122.820 -0.012 0.000 2.498 131 A HA 0.062 4.382 4.320 -0.000 0.000 0.239 131 A C 0.508 178.082 177.584 -0.016 0.000 1.068 131 A CA 0.010 52.038 52.037 -0.015 0.000 0.766 131 A CB 0.043 19.034 19.000 -0.016 0.000 1.003 131 A HN 0.959 nan 8.150 nan 0.000 0.497 132 K N -0.065 120.323 120.400 -0.020 0.000 3.529 132 K HA -0.219 4.101 4.320 -0.000 0.000 0.313 132 K C 0.553 177.146 176.600 -0.012 0.000 1.316 132 K CA 1.198 57.474 56.287 -0.019 0.000 0.988 132 K CB -1.963 30.526 32.500 -0.019 0.000 1.252 132 K HN 0.486 nan 8.250 nan 0.000 0.438 133 V N -0.389 119.518 119.914 -0.011 0.000 3.029 133 V HA 0.044 4.164 4.120 -0.000 0.000 0.230 133 V C 0.698 176.785 176.094 -0.012 0.000 1.254 133 V CA 0.378 62.672 62.300 -0.010 0.000 1.276 133 V CB 0.275 32.092 31.823 -0.010 0.000 1.080 133 V HN 0.150 nan 8.190 nan 0.000 0.495 134 D N 2.147 122.538 120.400 -0.015 0.000 2.382 134 D HA 0.164 4.804 4.640 -0.000 0.000 0.240 134 D C -0.381 175.910 176.300 -0.015 0.000 1.146 134 D CA 0.411 54.397 54.000 -0.023 0.000 0.897 134 D CB 0.365 41.150 40.800 -0.025 0.000 1.197 134 D HN 0.271 nan 8.370 nan 0.000 0.432 135 N N 0.929 119.607 118.700 -0.037 0.000 2.479 135 N HA 0.195 4.934 4.740 -0.000 0.000 0.261 135 N C -0.785 174.699 175.510 -0.043 0.000 0.979 135 N CA -0.410 52.634 53.050 -0.010 0.000 0.930 135 N CB 1.997 40.447 38.487 -0.061 0.000 1.172 135 N HN 0.061 nan 8.380 nan 0.000 0.499 136 V N 3.771 123.700 119.914 0.025 0.000 2.498 136 V HA 0.405 4.525 4.120 -0.000 0.000 0.279 136 V C 0.494 176.610 176.094 0.036 0.000 1.048 136 V CA -0.359 61.943 62.300 0.004 0.000 0.967 136 V CB 1.105 32.941 31.823 0.022 0.000 0.988 136 V HN 0.475 nan 8.190 nan 0.000 0.473 137 I N 6.082 126.625 120.570 -0.044 0.000 2.411 137 I HA 0.468 4.638 4.170 -0.000 0.000 0.284 137 I C -0.531 175.589 176.117 0.004 0.000 1.012 137 I CA -0.250 61.031 61.300 -0.032 0.000 1.119 137 I CB 1.502 39.384 38.000 -0.197 0.000 1.261 137 I HN 0.411 nan 8.210 nan 0.000 0.448 138 I N 5.640 126.240 120.570 0.051 0.000 2.336 138 I HA 0.623 4.792 4.170 -0.000 0.000 0.292 138 I C 0.213 176.369 176.117 0.064 0.000 0.991 138 I CA -0.434 60.895 61.300 0.049 0.000 1.227 138 I CB 1.730 39.758 38.000 0.047 0.000 1.366 138 I HN 0.586 nan 8.210 nan 0.000 0.466 139 A N 4.634 127.490 122.820 0.061 0.000 2.343 139 A HA 0.742 5.062 4.320 -0.000 0.000 0.316 139 A C -1.259 176.372 177.584 0.078 0.000 1.104 139 A CA -0.375 51.705 52.037 0.072 0.000 0.768 139 A CB 1.373 20.413 19.000 0.066 0.000 1.213 139 A HN 0.661 nan 8.150 nan 0.000 0.456 140 D N 2.286 122.736 120.400 0.084 0.000 2.861 140 D HA 0.437 5.077 4.640 -0.000 0.000 0.216 140 D C -2.296 174.058 176.300 0.090 0.000 1.323 140 D CA -1.084 52.968 54.000 0.086 0.000 0.917 140 D CB 2.387 43.234 40.800 0.077 0.000 1.582 140 D HN 0.095 nan 8.370 nan 0.000 0.576 141 P HA -0.084 nan 4.420 nan 0.000 0.216 141 P C 0.173 177.531 177.300 0.097 0.000 1.150 141 P CA 1.263 64.424 63.100 0.102 0.000 0.843 141 P CB 0.215 31.994 31.700 0.131 0.000 0.787 142 M N -1.081 118.572 119.600 0.088 0.000 2.598 142 M HA 0.397 4.877 4.480 -0.000 0.000 0.317 142 M C -0.314 176.020 176.300 0.057 0.000 1.179 142 M CA -0.763 54.580 55.300 0.072 0.000 0.936 142 M CB 1.956 34.592 32.600 0.060 0.000 1.713 142 M HN -0.245 nan 8.290 nan 0.000 0.460 143 I N 1.070 121.672 120.570 0.052 0.000 2.576 143 I HA 0.377 4.547 4.170 -0.000 0.000 0.279 143 I C 0.287 176.435 176.117 0.050 0.000 1.114 143 I CA -0.217 61.112 61.300 0.048 0.000 1.076 143 I CB 1.687 39.720 38.000 0.055 0.000 1.212 143 I HN 0.860 nan 8.210 nan 0.000 0.472 144 A N 3.704 126.546 122.820 0.036 0.000 2.179 144 A HA 0.060 4.380 4.320 -0.000 0.000 0.224 144 A C 1.895 179.557 177.584 0.130 0.000 1.759 144 A CA 1.277 53.343 52.037 0.049 0.000 0.688 144 A CB -0.539 18.444 19.000 -0.028 0.000 1.342 144 A HN 0.586 nan 8.150 nan 0.000 0.543 145 T N -3.495 111.125 114.554 0.110 0.000 3.100 145 T HA 0.409 4.759 4.350 -0.000 0.000 0.253 145 T C 0.982 175.809 174.700 0.212 0.000 1.118 145 T CA 1.254 63.496 62.100 0.237 0.000 1.058 145 T CB 0.146 69.081 68.868 0.111 0.000 0.953 145 T HN 1.997 nan 8.240 nan 0.000 0.515 146 A N 0.291 123.171 122.820 0.101 0.000 2.899 146 A HA -0.227 4.093 4.320 -0.000 0.000 0.257 146 A C 1.801 179.414 177.584 0.049 0.000 1.335 146 A CA 1.158 53.227 52.037 0.052 0.000 0.924 146 A CB -2.573 16.430 19.000 0.005 0.000 1.105 146 A HN 0.582 nan 8.150 nan 0.000 0.765 147 S N -0.783 114.947 115.700 0.051 0.000 2.345 147 S HA -0.113 4.357 4.470 -0.000 0.000 0.220 147 S C 1.972 176.590 174.600 0.030 0.000 1.031 147 S CA 1.905 60.127 58.200 0.037 0.000 0.996 147 S CB -0.445 62.766 63.200 0.019 0.000 0.882 147 S HN 0.848 nan 8.310 nan 0.000 0.445 148 T N 2.069 116.637 114.554 0.024 0.000 2.699 148 T HA -0.118 4.232 4.350 -0.000 0.000 0.268 148 T C 1.832 176.555 174.700 0.039 0.000 1.036 148 T CA 1.484 63.604 62.100 0.032 0.000 1.147 148 T CB -0.301 68.588 68.868 0.036 0.000 0.862 148 T HN 0.129 nan 8.240 nan 0.000 0.446 149 M N 0.646 120.269 119.600 0.038 0.000 2.077 149 M HA 0.158 4.638 4.480 -0.000 0.000 0.261 149 M C 1.985 178.302 176.300 0.030 0.000 1.070 149 M CA 1.325 56.646 55.300 0.034 0.000 1.125 149 M CB -0.748 31.873 32.600 0.035 0.000 1.339 149 M HN 0.162 nan 8.290 nan 0.000 0.409 150 L N -0.653 120.599 121.223 0.048 0.000 2.079 150 L HA -0.260 4.080 4.340 -0.000 0.000 0.210 150 L C 2.386 179.297 176.870 0.067 0.000 1.081 150 L CA 1.230 56.119 54.840 0.081 0.000 0.752 150 L CB -0.773 41.346 42.059 0.099 0.000 0.896 150 L HN 0.258 nan 8.230 nan 0.000 0.433 151 K N 0.269 120.699 120.400 0.049 0.000 2.009 151 K HA -0.158 4.162 4.320 -0.000 0.000 0.210 151 K C 1.849 178.470 176.600 0.036 0.000 1.049 151 K CA 1.722 58.034 56.287 0.043 0.000 0.929 151 K CB -0.600 31.922 32.500 0.036 0.000 0.714 151 K HN 0.027 nan 8.250 nan 0.000 0.440 152 V N 1.018 120.950 119.914 0.030 0.000 2.295 152 V HA -0.238 3.882 4.120 -0.000 0.000 0.246 152 V C 2.370 178.461 176.094 -0.005 0.000 1.049 152 V CA 1.900 64.212 62.300 0.021 0.000 1.024 152 V CB -0.423 31.416 31.823 0.027 0.000 0.648 152 V HN 0.303 nan 8.190 nan 0.000 0.447 153 L N -0.317 120.884 121.223 -0.038 0.000 2.079 153 L HA -0.262 4.078 4.340 -0.000 0.000 0.210 153 L C 2.552 179.373 176.870 -0.081 0.000 1.081 153 L CA 1.902 56.662 54.840 -0.134 0.000 0.752 153 L CB -0.584 41.288 42.059 -0.312 0.000 0.896 153 L HN 0.436 nan 8.230 nan 0.000 0.433 154 E N -0.084 120.126 120.200 0.016 0.000 2.113 154 E HA -0.353 3.997 4.350 -0.000 0.000 0.210 154 E C 2.028 178.655 176.600 0.045 0.000 1.040 154 E CA 2.190 58.634 56.400 0.074 0.000 0.847 154 E CB 0.059 29.800 29.700 0.069 0.000 0.755 154 E HN 0.335 nan 8.360 nan 0.000 0.459 155 E N -0.483 119.730 120.200 0.021 0.000 2.051 155 E HA -0.085 4.264 4.350 -0.000 0.000 0.189 155 E C 2.009 178.613 176.600 0.005 0.000 0.979 155 E CA 1.060 57.469 56.400 0.016 0.000 0.803 155 E CB -0.082 29.626 29.700 0.013 0.000 0.761 155 E HN 0.159 nan 8.360 nan 0.000 0.451 156 V N 0.223 120.131 119.914 -0.010 0.000 2.453 156 V HA -0.259 3.861 4.120 -0.000 0.000 0.252 156 V C 2.374 178.460 176.094 -0.013 0.000 1.068 156 V CA 1.566 63.857 62.300 -0.014 0.000 1.070 156 V CB -0.596 31.212 31.823 -0.025 0.000 0.664 156 V HN 0.147 nan 8.190 nan 0.000 0.461 157 V N -0.172 119.730 119.914 -0.020 0.000 2.261 157 V HA -0.284 3.836 4.120 -0.000 0.000 0.246 157 V C 2.399 178.511 176.094 0.030 0.000 1.047 157 V CA 2.185 64.497 62.300 0.020 0.000 1.015 157 V CB -0.712 31.164 31.823 0.089 0.000 0.642 157 V HN 0.512 nan 8.190 nan 0.000 0.446 158 K N 0.560 120.981 120.400 0.035 0.000 2.286 158 K HA -0.144 4.176 4.320 -0.000 0.000 0.203 158 K C 1.927 178.532 176.600 0.009 0.000 1.045 158 K CA 1.358 57.660 56.287 0.026 0.000 0.935 158 K CB -0.389 32.127 32.500 0.026 0.000 0.737 158 K HN 0.513 nan 8.250 nan 0.000 0.460 159 A N 1.119 123.941 122.820 0.003 0.000 2.235 159 A HA -0.091 4.229 4.320 -0.000 0.000 0.208 159 A C 0.476 178.053 177.584 -0.011 0.000 1.172 159 A CA 0.277 52.312 52.037 -0.003 0.000 0.786 159 A CB -0.605 18.393 19.000 -0.003 0.000 0.804 159 A HN 0.596 nan 8.150 nan 0.000 0.479 160 N N -0.679 118.011 118.700 -0.017 0.000 2.705 160 N HA -0.121 4.619 4.740 -0.000 0.000 0.255 160 N C -2.320 173.168 175.510 -0.036 0.000 1.008 160 N CA 0.268 53.295 53.050 -0.037 0.000 0.742 160 N CB -0.524 37.942 38.487 -0.035 0.000 0.906 160 N HN 0.364 nan 8.380 nan 0.000 0.541 161 P HA -0.024 nan 4.420 nan 0.000 0.274 161 P C 0.413 177.701 177.300 -0.019 0.000 1.260 161 P CA -0.114 62.978 63.100 -0.013 0.000 0.793 161 P CB 0.752 32.456 31.700 0.007 0.000 1.048 162 K N 0.260 120.659 120.400 -0.002 0.000 2.103 162 K HA -0.022 4.298 4.320 -0.000 0.000 0.204 162 K C 0.672 177.295 176.600 0.038 0.000 1.052 162 K CA 0.965 57.255 56.287 0.005 0.000 0.945 162 K CB 0.254 32.760 32.500 0.011 0.000 0.722 162 K HN 0.359 nan 8.250 nan 0.000 0.443 163 R N 0.022 120.565 120.500 0.072 0.000 2.668 163 R HA 0.432 4.772 4.340 -0.000 0.000 0.272 163 R C -1.278 175.115 176.300 0.155 0.000 1.019 163 R CA -0.664 55.514 56.100 0.130 0.000 0.894 163 R CB 1.924 32.304 30.300 0.133 0.000 1.228 163 R HN 0.021 nan 8.270 nan 0.000 0.460 164 I N 2.487 123.161 120.570 0.173 0.000 2.418 164 I HA 0.355 4.525 4.170 -0.000 0.000 0.287 164 I C -1.240 174.965 176.117 0.145 0.000 1.008 164 I CA -0.755 60.647 61.300 0.169 0.000 1.104 164 I CB 1.387 39.477 38.000 0.150 0.000 1.264 164 I HN 0.417 nan 8.210 nan 0.000 0.438 165 Y N 6.237 126.592 120.300 0.092 0.000 2.352 165 Y HA 0.569 5.119 4.550 -0.000 0.000 0.339 165 Y C 0.014 175.971 175.900 0.094 0.000 0.992 165 Y CA -0.598 57.576 58.100 0.124 0.000 1.100 165 Y CB 1.806 40.250 38.460 -0.025 0.000 1.192 165 Y HN 0.342 nan 8.280 nan 0.000 0.458 166 I N 4.091 124.833 120.570 0.288 0.000 2.441 166 I HA 0.536 4.706 4.170 -0.000 0.000 0.295 166 I C -1.014 175.256 176.117 0.254 0.000 0.994 166 I CA -0.994 60.428 61.300 0.202 0.000 1.144 166 I CB 1.499 39.583 38.000 0.139 0.000 1.314 166 I HN 0.236 nan 8.210 nan 0.000 0.445 167 V N 4.853 124.875 119.914 0.180 0.000 2.656 167 V HA 0.687 4.807 4.120 -0.000 0.000 0.307 167 V C -0.236 175.944 176.094 0.144 0.000 1.051 167 V CA -0.402 62.006 62.300 0.181 0.000 0.893 167 V CB 1.706 33.592 31.823 0.106 0.000 0.999 167 V HN 0.913 nan 8.190 nan 0.000 0.426 168 S N 3.785 119.578 115.700 0.154 0.000 2.688 168 S HA 0.663 5.133 4.470 -0.000 0.000 0.275 168 S C -0.059 174.608 174.600 0.113 0.000 1.175 168 S CA -0.754 57.517 58.200 0.118 0.000 0.818 168 S CB 1.750 65.015 63.200 0.108 0.000 1.157 168 S HN 0.247 nan 8.310 nan 0.000 0.482 169 I N 0.261 120.886 120.570 0.091 0.000 2.685 169 I HA 0.433 4.603 4.170 -0.000 0.000 0.251 169 I C 0.474 176.638 176.117 0.079 0.000 1.102 169 I CA 0.682 62.028 61.300 0.076 0.000 1.442 169 I CB -0.756 37.276 38.000 0.054 0.000 1.194 169 I HN 0.571 nan 8.210 nan 0.000 0.448 170 I N 0.096 120.714 120.570 0.081 0.000 2.545 170 I HA 0.334 4.504 4.170 -0.000 0.000 0.292 170 I C -0.484 175.677 176.117 0.073 0.000 1.040 170 I CA -0.215 61.129 61.300 0.075 0.000 1.068 170 I CB 2.145 40.190 38.000 0.075 0.000 1.251 170 I HN -0.098 nan 8.210 nan 0.000 0.424 171 S N 2.494 118.233 115.700 0.066 0.000 2.599 171 S HA 0.625 5.095 4.470 -0.000 0.000 0.294 171 S C -0.388 174.246 174.600 0.058 0.000 1.094 171 S CA -0.770 57.467 58.200 0.061 0.000 0.931 171 S CB 2.104 65.338 63.200 0.056 0.000 1.093 171 S HN 0.750 nan 8.310 nan 0.000 0.488 172 S N 0.485 116.223 115.700 0.064 0.000 2.690 172 S HA 0.454 4.924 4.470 -0.000 0.000 0.291 172 S C 0.685 175.326 174.600 0.068 0.000 1.138 172 S CA -0.728 57.518 58.200 0.076 0.000 1.013 172 S CB 0.930 64.194 63.200 0.107 0.000 1.053 172 S HN 0.669 nan 8.310 nan 0.000 0.539 173 E N 0.311 120.555 120.200 0.072 0.000 2.017 173 E HA -0.169 4.181 4.350 -0.000 0.000 0.193 173 E C 1.640 178.275 176.600 0.058 0.000 0.997 173 E CA 1.493 57.923 56.400 0.052 0.000 0.804 173 E CB -0.524 29.209 29.700 0.054 0.000 0.757 173 E HN 0.855 nan 8.360 nan 0.000 0.448 174 Y N 1.310 121.607 120.300 -0.005 0.000 2.062 174 Y HA -0.296 4.254 4.550 -0.000 0.000 0.276 174 Y C 2.296 178.190 175.900 -0.008 0.000 1.189 174 Y CA 2.280 60.375 58.100 -0.008 0.000 1.130 174 Y CB -0.834 37.622 38.460 -0.007 0.000 0.959 174 Y HN 0.048 nan 8.280 nan 0.000 0.499 175 G N -0.952 107.831 108.800 -0.029 0.000 2.402 175 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.216 175 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.216 175 G C 1.755 176.585 174.900 -0.117 0.000 1.162 175 G CA 1.229 46.270 45.100 -0.097 0.000 0.777 175 G HN 0.391 nan 8.290 nan 0.000 0.539 176 V N 1.366 121.240 119.914 -0.066 0.000 2.343 176 V HA -0.223 3.897 4.120 -0.000 0.000 0.247 176 V C 2.619 178.650 176.094 -0.105 0.000 1.051 176 V CA 1.986 64.249 62.300 -0.061 0.000 1.036 176 V CB -0.389 31.413 31.823 -0.035 0.000 0.654 176 V HN 0.513 nan 8.190 nan 0.000 0.451 177 N N 0.150 118.767 118.700 -0.138 0.000 2.171 177 N HA -0.199 4.541 4.740 -0.000 0.000 0.184 177 N C 1.970 177.354 175.510 -0.210 0.000 1.021 177 N CA 1.560 54.515 53.050 -0.157 0.000 0.854 177 N CB 0.075 38.477 38.487 -0.141 0.000 0.994 177 N HN 0.433 nan 8.380 nan 0.000 0.426 178 K N 1.059 121.264 120.400 -0.323 0.000 2.009 178 K HA -0.048 4.272 4.320 -0.000 0.000 0.210 178 K C 2.169 178.660 176.600 -0.183 0.000 1.049 178 K CA 1.231 57.318 56.287 -0.332 0.000 0.929 178 K CB -0.185 32.004 32.500 -0.518 0.000 0.714 178 K HN 0.166 nan 8.250 nan 0.000 0.440 179 I N 0.559 121.053 120.570 -0.126 0.000 2.179 179 I HA -0.275 3.895 4.170 -0.000 0.000 0.242 179 I C 2.044 178.126 176.117 -0.058 0.000 1.088 179 I CA 1.159 62.440 61.300 -0.031 0.000 1.357 179 I CB -0.206 37.787 38.000 -0.011 0.000 1.051 179 I HN 0.187 nan 8.210 nan 0.000 0.409 180 L N -0.204 120.954 121.223 -0.109 0.000 2.376 180 L HA -0.109 4.231 4.340 -0.000 0.000 0.219 180 L C 2.417 179.187 176.870 -0.167 0.000 1.133 180 L CA 0.707 55.461 54.840 -0.143 0.000 0.816 180 L CB -0.363 41.617 42.059 -0.133 0.000 0.933 180 L HN 0.187 nan 8.230 nan 0.000 0.449 181 S N -0.561 115.040 115.700 -0.166 0.000 2.446 181 S HA -0.112 4.358 4.470 -0.000 0.000 0.225 181 S C 1.921 176.395 174.600 -0.210 0.000 1.016 181 S CA 0.853 58.954 58.200 -0.165 0.000 0.943 181 S CB 0.187 63.297 63.200 -0.150 0.000 0.786 181 S HN 0.344 nan 8.310 nan 0.000 0.508 182 K N 0.180 120.412 120.400 -0.281 0.000 2.141 182 K HA 0.063 4.383 4.320 -0.000 0.000 0.202 182 K C -0.589 175.605 176.600 -0.678 0.000 1.045 182 K CA 0.666 56.658 56.287 -0.493 0.000 0.971 182 K CB 0.174 32.305 32.500 -0.614 0.000 0.795 182 K HN 0.311 nan 8.250 nan 0.000 0.459 183 Y N 1.189 121.277 120.300 -0.352 0.000 2.863 183 Y HA 0.285 4.835 4.550 -0.000 0.000 0.348 183 Y C -2.034 173.333 175.900 -0.888 0.000 1.028 183 Y CA -2.315 55.288 58.100 -0.828 0.000 1.213 183 Y CB 1.440 39.358 38.460 -0.904 0.000 1.120 183 Y HN 0.142 nan 8.280 nan 0.000 0.598 184 P HA -0.195 nan 4.420 nan 0.000 0.228 184 P C 0.907 178.037 177.300 -0.283 0.000 1.151 184 P CA 1.275 64.201 63.100 -0.290 0.000 0.770 184 P CB -0.115 31.503 31.700 -0.136 0.000 0.786 185 F N -1.472 118.456 119.950 -0.037 0.000 2.710 185 F HA 0.261 4.788 4.527 -0.000 0.000 0.298 185 F C 1.169 176.879 175.800 -0.151 0.000 1.137 185 F CA -1.037 56.903 58.000 -0.101 0.000 1.444 185 F CB -1.546 37.440 39.000 -0.023 0.000 1.111 185 F HN -0.311 nan 8.300 nan 0.000 0.580 186 I N 1.135 121.536 120.570 -0.281 0.000 2.710 186 I HA -0.139 4.031 4.170 -0.000 0.000 0.286 186 I C -0.596 175.458 176.117 -0.104 0.000 1.181 186 I CA 0.104 61.349 61.300 -0.091 0.000 1.430 186 I CB 0.190 38.106 38.000 -0.140 0.000 1.367 186 I HN 0.015 nan 8.210 nan 0.000 0.577 187 Y N 6.741 126.989 120.300 -0.087 0.000 2.594 187 Y HA 0.266 4.816 4.550 0.000 0.000 0.342 187 Y C -0.064 175.963 175.900 0.212 0.000 1.010 187 Y CA -0.608 57.496 58.100 0.006 0.000 1.270 187 Y CB 0.769 38.958 38.460 -0.451 0.000 1.125 187 Y HN 0.343 nan 8.280 nan 0.000 0.513 188 L N 5.493 126.893 121.223 0.295 0.000 2.259 188 L HA 0.479 4.819 4.340 -0.000 0.000 0.288 188 L C -1.460 175.592 176.870 0.303 0.000 1.051 188 L CA -0.514 54.490 54.840 0.273 0.000 0.824 188 L CB -0.583 41.539 42.059 0.105 0.000 1.206 188 L HN 0.230 nan 8.230 nan 0.000 0.429 189 F N 3.506 123.588 119.950 0.221 0.000 2.404 189 F HA 0.720 5.247 4.527 -0.000 0.000 0.339 189 F C 0.799 176.685 175.800 0.145 0.000 1.105 189 F CA -0.146 57.978 58.000 0.206 0.000 1.087 189 F CB 1.943 41.043 39.000 0.166 0.000 1.143 189 F HN 0.533 nan 8.300 nan 0.000 0.491 190 T N 1.510 116.223 114.554 0.265 0.000 2.840 190 T HA 0.403 4.753 4.350 -0.000 0.000 0.317 190 T C -0.018 174.773 174.700 0.151 0.000 1.401 190 T CA -0.533 61.675 62.100 0.181 0.000 1.028 190 T CB 1.306 70.246 68.868 0.121 0.000 1.317 190 T HN 0.198 nan 8.240 nan 0.000 0.495 191 V N 1.418 121.405 119.914 0.121 0.000 2.992 191 V HA 0.602 4.722 4.120 -0.000 0.000 0.250 191 V C 1.041 177.179 176.094 0.075 0.000 1.090 191 V CA 1.187 63.548 62.300 0.100 0.000 1.101 191 V CB -0.009 31.864 31.823 0.084 0.000 0.743 191 V HN 1.029 nan 8.190 nan 0.000 0.468 192 A N -0.406 122.455 122.820 0.068 0.000 2.594 192 A HA 0.762 5.082 4.320 -0.000 0.000 0.295 192 A C -1.306 176.308 177.584 0.050 0.000 1.071 192 A CA -0.424 51.645 52.037 0.052 0.000 0.685 192 A CB 1.430 20.459 19.000 0.048 0.000 1.285 192 A HN 0.106 nan 8.150 nan 0.000 0.405 193 I N 2.354 122.947 120.570 0.039 0.000 2.390 193 I HA 0.262 4.432 4.170 -0.000 0.000 0.283 193 I C -1.016 175.123 176.117 0.036 0.000 1.016 193 I CA -0.633 60.689 61.300 0.036 0.000 1.151 193 I CB 1.551 39.564 38.000 0.022 0.000 1.293 193 I HN 0.540 nan 8.210 nan 0.000 0.458 194 D N 8.501 128.927 120.400 0.044 0.000 2.313 194 D HA 0.201 4.841 4.640 -0.000 0.000 0.247 194 D C -1.323 175.002 176.300 0.042 0.000 1.094 194 D CA -1.719 52.306 54.000 0.042 0.000 0.925 194 D CB 1.295 42.124 40.800 0.049 0.000 1.188 194 D HN 0.277 nan 8.370 nan 0.000 0.430 195 P HA -0.052 nan 4.420 nan 0.000 0.217 195 P C -0.047 177.278 177.300 0.042 0.000 1.154 195 P CA 1.059 64.180 63.100 0.036 0.000 0.841 195 P CB 0.847 32.563 31.700 0.027 0.000 0.788 196 E N -0.363 119.860 120.200 0.038 0.000 2.320 196 E HA 0.565 4.915 4.350 -0.000 0.000 0.264 196 E C -0.309 176.313 176.600 0.037 0.000 0.923 196 E CA -0.936 55.484 56.400 0.033 0.000 0.796 196 E CB 1.925 31.638 29.700 0.021 0.000 1.262 196 E HN 0.071 nan 8.360 nan 0.000 0.428 197 L N 1.692 122.927 121.223 0.020 0.000 2.354 197 L HA 0.358 4.698 4.340 -0.000 0.000 0.269 197 L C 0.262 177.140 176.870 0.013 0.000 1.005 197 L CA -1.081 53.770 54.840 0.019 0.000 0.819 197 L CB 1.466 43.514 42.059 -0.017 0.000 1.311 197 L HN 0.517 nan 8.230 nan 0.000 0.423 198 N N 0.283 119.009 118.700 0.044 0.000 2.443 198 N HA 0.114 4.854 4.740 -0.000 0.000 0.294 198 N C 0.223 175.745 175.510 0.020 0.000 1.289 198 N CA -0.548 52.523 53.050 0.035 0.000 0.966 198 N CB 0.119 38.639 38.487 0.055 0.000 1.122 198 N HN 0.368 nan 8.380 nan 0.000 0.569 199 N N -1.193 117.518 118.700 0.018 0.000 2.457 199 N HA 0.011 4.751 4.740 -0.000 0.000 0.180 199 N C 0.433 175.959 175.510 0.027 0.000 1.050 199 N CA 0.544 53.597 53.050 0.005 0.000 0.906 199 N CB 0.058 38.545 38.487 0.000 0.000 0.968 199 N HN 0.416 nan 8.380 nan 0.000 0.445 200 K N -0.722 119.729 120.400 0.084 0.000 2.426 200 K HA 0.218 4.538 4.320 -0.000 0.000 0.193 200 K C 0.857 177.527 176.600 0.117 0.000 1.028 200 K CA 0.513 56.889 56.287 0.148 0.000 1.047 200 K CB 0.329 32.983 32.500 0.256 0.000 0.821 200 K HN 0.205 nan 8.250 nan 0.000 0.513 201 G N 1.115 109.945 108.800 0.050 0.000 2.141 201 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.231 201 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.231 201 G C -0.521 174.269 174.900 -0.184 0.000 0.984 201 G CA -0.322 44.730 45.100 -0.081 0.000 0.660 201 G HN 0.224 nan 8.290 nan 0.000 0.525 202 Y N 0.386 120.687 120.300 0.003 0.000 2.326 202 Y HA 0.617 5.167 4.550 -0.000 0.000 0.337 202 Y C 1.403 177.311 175.900 0.014 0.000 1.023 202 Y CA -1.034 57.073 58.100 0.011 0.000 1.143 202 Y CB 0.765 39.227 38.460 0.005 0.000 1.183 202 Y HN 0.172 nan 8.280 nan 0.000 0.485 203 I N 4.731 125.375 120.570 0.124 0.000 2.710 203 I HA -0.046 4.124 4.170 -0.000 0.000 0.286 203 I C -0.482 175.695 176.117 0.099 0.000 1.181 203 I CA 0.562 61.918 61.300 0.094 0.000 1.430 203 I CB 0.229 38.277 38.000 0.079 0.000 1.367 203 I HN 0.392 nan 8.210 nan 0.000 0.577 204 L N 8.186 129.451 121.223 0.071 0.000 2.365 204 L HA 0.370 4.710 4.340 -0.000 0.000 0.273 204 L C -1.783 175.114 176.870 0.046 0.000 1.000 204 L CA -1.110 53.763 54.840 0.056 0.000 0.819 204 L CB 1.950 44.035 42.059 0.044 0.000 1.284 204 L HN 0.334 nan 8.230 nan 0.000 0.418 205 P HA 0.009 nan 4.420 nan 0.000 0.221 205 P C 0.882 178.212 177.300 0.050 0.000 1.150 205 P CA 0.923 64.046 63.100 0.038 0.000 0.800 205 P CB 0.206 31.925 31.700 0.031 0.000 0.787 206 G N 0.797 109.633 108.800 0.061 0.000 2.582 206 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.300 206 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.300 206 G C -0.073 174.876 174.900 0.082 0.000 1.300 206 G CA 0.641 45.789 45.100 0.079 0.000 0.959 206 G HN 0.444 nan 8.290 nan 0.000 0.548 207 L N -2.630 118.655 121.223 0.104 0.000 3.524 207 L HA 0.690 5.030 4.340 -0.000 0.000 0.337 207 L C 0.998 177.923 176.870 0.092 0.000 1.330 207 L CA 0.689 55.597 54.840 0.114 0.000 0.966 207 L CB 0.062 42.228 42.059 0.178 0.000 1.395 207 L HN 2.765 nan 8.230 nan 0.000 0.616 208 G N -0.035 108.813 108.800 0.080 0.000 2.642 208 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.231 208 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.231 208 G C -0.954 174.026 174.900 0.133 0.000 1.338 208 G CA 0.054 45.182 45.100 0.046 0.000 0.883 208 G HN 0.548 nan 8.290 nan 0.000 0.570 209 D N 1.377 121.830 120.400 0.090 0.000 2.336 209 D HA 0.463 5.103 4.640 -0.000 0.000 0.249 209 D C 1.673 177.990 176.300 0.028 0.000 1.213 209 D CA 0.652 54.766 54.000 0.189 0.000 0.870 209 D CB 0.996 41.907 40.800 0.185 0.000 1.076 209 D HN 0.854 nan 8.370 nan 0.000 0.483 210 A N 4.131 126.983 122.820 0.053 0.000 1.915 210 A HA -0.224 4.096 4.320 -0.000 0.000 0.220 210 A C 2.052 179.562 177.584 -0.124 0.000 1.198 210 A CA 2.209 54.238 52.037 -0.014 0.000 0.647 210 A CB -0.999 18.066 19.000 0.108 0.000 0.825 210 A HN 0.681 nan 8.150 nan 0.000 0.456 211 G N -0.680 108.135 108.800 0.025 0.000 2.446 211 G HA2 -0.314 3.646 3.960 -0.000 0.000 0.217 211 G HA3 -0.314 3.646 3.960 -0.000 0.000 0.217 211 G C 1.288 176.206 174.900 0.029 0.000 1.168 211 G CA 1.503 46.684 45.100 0.136 0.000 0.771 211 G HN 0.620 nan 8.290 nan 0.000 0.551 212 D N -0.357 120.027 120.400 -0.027 0.000 2.144 212 D HA -0.081 4.559 4.640 -0.000 0.000 0.199 212 D C 2.599 178.763 176.300 -0.226 0.000 0.984 212 D CA 0.680 54.636 54.000 -0.072 0.000 0.834 212 D CB 0.070 40.834 40.800 -0.060 0.000 0.955 212 D HN 0.033 nan 8.370 nan 0.000 0.465 213 R N 0.081 120.322 120.500 -0.433 0.000 2.075 213 R HA 0.084 4.424 4.340 -0.000 0.000 0.232 213 R C 2.136 177.930 176.300 -0.844 0.000 1.126 213 R CA 1.212 56.846 56.100 -0.777 0.000 0.963 213 R CB -0.933 28.501 30.300 -1.443 0.000 0.858 213 R HN 0.269 nan 8.270 nan 0.000 0.435 214 A N -0.653 121.660 122.820 -0.845 0.000 2.021 214 A HA 0.066 4.386 4.320 -0.000 0.000 0.216 214 A C 1.322 178.456 177.584 -0.750 0.000 1.163 214 A CA 0.650 52.229 52.037 -0.762 0.000 0.676 214 A CB -0.079 18.332 19.000 -0.981 0.000 0.818 214 A HN 0.279 nan 8.150 nan 0.000 0.453 215 F N -0.870 119.039 119.950 -0.069 0.000 2.746 215 F HA 0.325 4.852 4.527 -0.000 0.000 0.320 215 F C 1.574 177.347 175.800 -0.044 0.000 1.097 215 F CA -0.366 57.612 58.000 -0.036 0.000 1.195 215 F CB 0.125 39.110 39.000 -0.024 0.000 1.056 215 F HN 0.205 nan 8.300 nan 0.000 0.562 216 G N 0.000 108.817 108.800 0.028 0.000 5.446 216 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 216 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 216 G CA 0.000 45.103 45.100 0.006 0.000 0.502 216 G HN 0.000 nan 8.290 nan 0.000 0.925