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 1o58_1_A DATA FIRST_RESID -1 DATA SEQUENCE HHMMERLIGS TPIVRLDSID SRIFLKLEKN NPGGSVKDRP ALFMILDAEK DATA SEQUENCE RGLLKNGIVE PTSGNMGIAI AMIGAKRGHR VILTMPETMS VERRKVLKML DATA SEQUENCE GAELVLTPGE LGMKGAVEKA LEISRETGAH MLNQFENPYN VYSHQFTTGP DATA SEQUENCE EILKQMDYQI DAFVAGVGTG GTISGVGRVL KGFFGNGVKI VAVEPAKSPV DATA SEQUENCE LSGGQPGKHA IQGIGAGFVP KILDRSVIDE VITVEDEEAY EMARYLAKKE DATA SEQUENCE GLLVGISSGA NVAAALKVAQ KLGPDARVVT VAPDHAERYL SIL 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 -1 H HA 0.000 nan 4.556 nan 0.000 0.296 -1 H C 0.000 175.251 175.328 -0.129 0.000 0.993 -1 H CA 0.000 55.915 56.048 -0.222 0.000 1.023 -1 H CB 0.000 29.713 29.762 -0.081 0.000 1.292 0 H N -0.541 118.567 119.070 0.064 0.000 2.819 0 H HA -0.230 4.326 4.556 -0.000 0.000 0.315 0 H C 1.733 177.093 175.328 0.053 0.000 1.242 0 H CA 0.730 56.802 56.048 0.041 0.000 1.157 0 H CB -0.821 28.954 29.762 0.022 0.000 1.451 0 H HN 0.495 nan 8.280 nan 0.000 0.430 1 M N -0.170 119.507 119.600 0.128 0.000 2.065 1 M HA -0.234 4.246 4.480 -0.000 0.000 0.259 1 M C 1.932 178.285 176.300 0.089 0.000 1.071 1 M CA 2.076 57.431 55.300 0.093 0.000 1.109 1 M CB 0.022 32.657 32.600 0.058 0.000 1.313 1 M HN 0.436 nan 8.290 nan 0.000 0.408 2 M N -0.031 119.622 119.600 0.089 0.000 2.254 2 M HA -0.121 4.359 4.480 -0.000 0.000 0.265 2 M C 1.764 178.118 176.300 0.090 0.000 1.066 2 M CA 1.577 56.926 55.300 0.082 0.000 1.123 2 M CB -1.332 31.316 32.600 0.080 0.000 1.388 2 M HN 0.267 nan 8.290 nan 0.000 0.425 3 E N 0.216 120.476 120.200 0.101 0.000 2.085 3 E HA -0.154 4.196 4.350 -0.000 0.000 0.194 3 E C 2.148 178.794 176.600 0.077 0.000 0.994 3 E CA 1.320 57.769 56.400 0.082 0.000 0.801 3 E CB -0.175 29.555 29.700 0.051 0.000 0.743 3 E HN 0.440 nan 8.360 nan 0.000 0.453 4 R N -0.265 120.286 120.500 0.085 0.000 2.119 4 R HA 0.094 4.434 4.340 -0.000 0.000 0.222 4 R C 2.274 178.611 176.300 0.062 0.000 1.088 4 R CA 0.622 56.765 56.100 0.071 0.000 0.984 4 R CB -0.102 30.247 30.300 0.082 0.000 0.884 4 R HN 0.173 nan 8.270 nan 0.000 0.447 5 L N 0.623 121.884 121.223 0.063 0.000 2.179 5 L HA 0.048 4.388 4.340 -0.000 0.000 0.208 5 L C 0.912 177.816 176.870 0.055 0.000 1.096 5 L CA 0.445 55.316 54.840 0.053 0.000 0.779 5 L CB -0.009 42.079 42.059 0.049 0.000 0.922 5 L HN 0.072 nan 8.230 nan 0.000 0.443 6 I N 0.399 121.010 120.570 0.067 0.000 2.471 6 I HA 0.284 4.454 4.170 -0.000 0.000 0.286 6 I C 0.939 177.097 176.117 0.069 0.000 1.079 6 I CA 0.354 61.697 61.300 0.071 0.000 1.398 6 I CB 0.249 38.302 38.000 0.088 0.000 1.403 6 I HN 0.256 nan 8.210 nan 0.000 0.530 7 G N 3.664 112.497 108.800 0.056 0.000 2.627 7 G HA2 -0.186 3.774 3.960 -0.000 0.000 0.214 7 G HA3 -0.186 3.774 3.960 -0.000 0.000 0.214 7 G C 0.058 174.984 174.900 0.044 0.000 1.331 7 G CA -0.507 44.623 45.100 0.050 0.000 0.891 7 G HN 0.784 nan 8.290 nan 0.000 0.539 8 S N -0.829 114.895 115.700 0.039 0.000 3.631 8 S HA -0.128 4.342 4.470 -0.000 0.000 0.366 8 S C 0.740 175.358 174.600 0.030 0.000 0.993 8 S CA 2.459 60.677 58.200 0.031 0.000 1.167 8 S CB -2.097 61.121 63.200 0.030 0.000 0.909 8 S HN 2.341 nan 8.310 nan 0.000 0.478 9 T N 0.052 114.627 114.554 0.035 0.000 2.913 9 T HA 0.651 5.001 4.350 -0.000 0.000 0.287 9 T C -2.116 172.606 174.700 0.037 0.000 1.008 9 T CA -1.911 60.212 62.100 0.038 0.000 1.067 9 T CB 1.509 70.406 68.868 0.049 0.000 0.996 9 T HN 0.123 nan 8.240 nan 0.000 0.513 10 P HA 0.502 nan 4.420 nan 0.000 0.279 10 P C -0.816 176.517 177.300 0.055 0.000 1.252 10 P CA -0.737 62.387 63.100 0.040 0.000 0.811 10 P CB 0.919 32.640 31.700 0.034 0.000 1.035 11 I N 1.164 121.773 120.570 0.066 0.000 2.433 11 I HA 0.336 4.506 4.170 -0.000 0.000 0.292 11 I C 0.181 176.362 176.117 0.107 0.000 1.001 11 I CA -1.110 60.251 61.300 0.102 0.000 1.119 11 I CB 2.144 40.221 38.000 0.128 0.000 1.289 11 I HN 0.139 nan 8.210 nan 0.000 0.438 12 V N 3.520 123.489 119.914 0.091 0.000 2.680 12 V HA 0.596 4.716 4.120 -0.000 0.000 0.309 12 V C -0.281 175.796 176.094 -0.030 0.000 1.052 12 V CA -0.952 61.371 62.300 0.039 0.000 0.908 12 V CB 1.816 33.642 31.823 0.005 0.000 1.001 12 V HN 0.822 nan 8.190 nan 0.000 0.431 13 R N 3.310 123.722 120.500 -0.146 0.000 2.308 13 R HA 0.505 4.845 4.340 -0.000 0.000 0.305 13 R C -0.530 175.612 176.300 -0.264 0.000 1.053 13 R CA -0.653 55.185 56.100 -0.436 0.000 0.957 13 R CB 0.987 30.963 30.300 -0.540 0.000 1.022 13 R HN 0.919 nan 8.270 nan 0.000 0.461 14 L N 5.665 126.732 121.223 -0.260 0.000 2.480 14 L HA 0.090 4.430 4.340 -0.000 0.000 0.243 14 L C 0.529 177.320 176.870 -0.131 0.000 1.315 14 L CA -0.229 54.524 54.840 -0.145 0.000 1.231 14 L CB 0.273 42.273 42.059 -0.097 0.000 1.444 14 L HN 0.627 nan 8.230 nan 0.000 0.409 15 D N -0.154 120.169 120.400 -0.129 0.000 2.310 15 D HA -0.101 4.539 4.640 -0.000 0.000 0.212 15 D C 1.653 177.914 176.300 -0.065 0.000 0.965 15 D CA 1.036 54.976 54.000 -0.099 0.000 0.879 15 D CB 0.463 41.213 40.800 -0.084 0.000 0.921 15 D HN 0.365 nan 8.370 nan 0.000 0.510 16 S N -0.457 115.205 115.700 -0.063 0.000 2.524 16 S HA 0.161 4.631 4.470 -0.000 0.000 0.216 16 S C 1.886 176.475 174.600 -0.020 0.000 0.987 16 S CA -0.086 58.081 58.200 -0.054 0.000 0.909 16 S CB 0.822 63.970 63.200 -0.087 0.000 0.781 16 S HN 0.230 nan 8.310 nan 0.000 0.521 17 I N 0.060 120.630 120.570 -0.000 0.000 3.341 17 I HA 0.241 4.411 4.170 -0.000 0.000 0.243 17 I C -0.108 176.030 176.117 0.036 0.000 1.094 17 I CA 0.260 61.608 61.300 0.080 0.000 1.507 17 I CB 0.515 38.578 38.000 0.105 0.000 1.441 17 I HN 0.075 nan 8.210 nan 0.000 0.465 18 D N -0.048 120.345 120.400 -0.011 0.000 2.738 18 D HA 0.107 4.747 4.640 -0.000 0.000 0.218 18 D C 0.291 176.542 176.300 -0.082 0.000 1.345 18 D CA -0.003 53.979 54.000 -0.030 0.000 0.943 18 D CB 1.613 42.403 40.800 -0.016 0.000 1.514 18 D HN 0.111 nan 8.370 nan 0.000 0.585 19 S N 2.926 118.572 115.700 -0.089 0.000 2.595 19 S HA -0.046 4.423 4.470 -0.000 0.000 0.235 19 S C 1.366 175.855 174.600 -0.186 0.000 0.974 19 S CA 0.307 58.412 58.200 -0.159 0.000 0.942 19 S CB -0.037 63.100 63.200 -0.104 0.000 0.766 19 S HN 0.467 nan 8.310 nan 0.000 0.536 20 R N 0.182 120.637 120.500 -0.075 0.000 2.299 20 R HA 0.352 4.692 4.340 -0.000 0.000 0.197 20 R C -0.063 176.277 176.300 0.066 0.000 0.971 20 R CA 0.324 56.448 56.100 0.039 0.000 1.030 20 R CB -0.109 30.228 30.300 0.062 0.000 0.932 20 R HN 0.461 nan 8.270 nan 0.000 0.477 21 I N 1.031 121.541 120.570 -0.101 0.000 2.359 21 I HA 0.222 4.392 4.170 -0.000 0.000 0.294 21 I C -0.724 175.284 176.117 -0.181 0.000 0.987 21 I CA -0.573 60.713 61.300 -0.023 0.000 1.225 21 I CB 1.085 39.067 38.000 -0.031 0.000 1.366 21 I HN -0.202 nan 8.210 nan 0.000 0.466 22 F N 6.726 126.678 119.950 0.004 0.000 2.493 22 F HA 0.509 5.036 4.527 -0.000 0.000 0.329 22 F C -0.478 175.333 175.800 0.017 0.000 1.126 22 F CA -0.754 57.254 58.000 0.013 0.000 0.937 22 F CB 1.715 40.728 39.000 0.021 0.000 1.146 22 F HN 0.183 nan 8.300 nan 0.000 0.442 23 L N 4.339 125.651 121.223 0.148 0.000 2.349 23 L HA 0.481 4.821 4.340 -0.000 0.000 0.278 23 L C -0.581 176.349 176.870 0.099 0.000 0.996 23 L CA -0.725 54.170 54.840 0.092 0.000 0.825 23 L CB 1.360 43.440 42.059 0.035 0.000 1.243 23 L HN 0.532 nan 8.230 nan 0.000 0.412 24 K N 5.295 125.758 120.400 0.105 0.000 2.276 24 K HA 0.431 4.751 4.320 -0.000 0.000 0.285 24 K C -0.998 175.648 176.600 0.077 0.000 1.062 24 K CA -0.349 55.997 56.287 0.098 0.000 0.918 24 K CB 0.495 33.067 32.500 0.120 0.000 1.055 24 K HN 0.686 nan 8.250 nan 0.000 0.477 25 L N 5.586 126.848 121.223 0.065 0.000 2.358 25 L HA 0.152 4.492 4.340 -0.000 0.000 0.274 25 L C 0.875 177.782 176.870 0.062 0.000 1.136 25 L CA -0.390 54.484 54.840 0.057 0.000 0.970 25 L CB 0.665 42.751 42.059 0.046 0.000 1.314 25 L HN 0.676 nan 8.230 nan 0.000 0.427 26 E N 2.189 122.432 120.200 0.072 0.000 2.482 26 E HA -0.136 4.214 4.350 -0.000 0.000 0.196 26 E C 1.781 178.431 176.600 0.083 0.000 1.047 26 E CA 0.332 56.779 56.400 0.078 0.000 0.869 26 E CB 0.229 29.982 29.700 0.088 0.000 0.836 26 E HN 0.624 nan 8.360 nan 0.000 0.520 27 K N 0.613 121.067 120.400 0.090 0.000 2.280 27 K HA -0.108 4.212 4.320 -0.000 0.000 0.202 27 K C 1.221 177.850 176.600 0.049 0.000 1.047 27 K CA 1.127 57.476 56.287 0.103 0.000 0.942 27 K CB -0.133 32.443 32.500 0.127 0.000 0.739 27 K HN -0.105 nan 8.250 nan 0.000 0.457 28 N N 1.229 119.953 118.700 0.039 0.000 2.364 28 N HA -0.063 4.677 4.740 -0.000 0.000 0.183 28 N C -0.085 175.441 175.510 0.028 0.000 1.022 28 N CA 0.459 53.523 53.050 0.023 0.000 0.883 28 N CB -0.328 38.175 38.487 0.026 0.000 0.965 28 N HN 0.263 nan 8.380 nan 0.000 0.438 29 N N 1.297 120.022 118.700 0.043 0.000 2.395 29 N HA -0.032 4.707 4.740 -0.000 0.000 0.246 29 N C -1.464 174.069 175.510 0.039 0.000 1.246 29 N CA -0.590 52.488 53.050 0.046 0.000 0.879 29 N CB 0.486 39.008 38.487 0.058 0.000 1.098 29 N HN 0.142 nan 8.380 nan 0.000 0.444 30 P HA -0.096 nan 4.420 nan 0.000 0.218 30 P C 0.934 178.255 177.300 0.034 0.000 1.149 30 P CA 1.252 64.370 63.100 0.030 0.000 0.817 30 P CB 0.114 31.835 31.700 0.034 0.000 0.785 31 G N -1.063 107.766 108.800 0.048 0.000 2.920 31 G HA2 0.224 4.184 3.960 -0.000 0.000 0.208 31 G HA3 0.224 4.184 3.960 -0.000 0.000 0.208 31 G C 1.169 176.119 174.900 0.084 0.000 1.159 31 G CA 0.471 45.606 45.100 0.058 0.000 0.784 31 G HN 0.454 nan 8.290 nan 0.000 0.535 32 G N -0.801 108.052 108.800 0.089 0.000 2.143 32 G HA2 -0.069 3.891 3.960 -0.000 0.000 0.249 32 G HA3 -0.069 3.891 3.960 -0.000 0.000 0.249 32 G C 0.342 175.357 174.900 0.192 0.000 0.981 32 G CA 0.894 46.090 45.100 0.161 0.000 0.665 32 G HN 1.777 nan 8.290 nan 0.000 0.528 33 S N -2.590 113.182 115.700 0.121 0.000 2.596 33 S HA 0.625 5.095 4.470 -0.000 0.000 0.270 33 S C 0.759 175.413 174.600 0.090 0.000 1.155 33 S CA 0.482 58.746 58.200 0.107 0.000 0.827 33 S CB 1.502 64.756 63.200 0.090 0.000 1.130 33 S HN 1.393 nan 8.310 nan 0.000 0.467 34 V N 1.743 121.714 119.914 0.094 0.000 2.688 34 V HA -0.103 4.017 4.120 -0.000 0.000 0.256 34 V C 1.798 177.953 176.094 0.102 0.000 1.084 34 V CA 1.920 64.285 62.300 0.109 0.000 1.103 34 V CB -0.839 31.063 31.823 0.130 0.000 0.688 34 V HN 0.819 nan 8.190 nan 0.000 0.480 35 K N -0.073 120.375 120.400 0.080 0.000 2.439 35 K HA -0.063 4.257 4.320 -0.000 0.000 0.197 35 K C 1.553 178.178 176.600 0.042 0.000 1.041 35 K CA 0.925 57.248 56.287 0.060 0.000 0.970 35 K CB -0.537 31.989 32.500 0.043 0.000 0.773 35 K HN 0.519 nan 8.250 nan 0.000 0.479 36 D N 1.127 121.557 120.400 0.050 0.000 2.149 36 D HA -0.147 4.492 4.640 -0.000 0.000 0.198 36 D C 1.941 178.269 176.300 0.047 0.000 0.990 36 D CA 1.048 55.080 54.000 0.054 0.000 0.839 36 D CB 0.029 40.865 40.800 0.060 0.000 0.948 36 D HN 0.229 nan 8.370 nan 0.000 0.460 37 R N 0.404 120.902 120.500 -0.004 0.000 2.064 37 R HA -0.061 4.279 4.340 -0.000 0.000 0.228 37 R C -0.485 175.744 176.300 -0.119 0.000 1.144 37 R CA 1.447 57.492 56.100 -0.093 0.000 0.932 37 R CB -1.508 28.624 30.300 -0.279 0.000 0.833 37 R HN 0.302 nan 8.270 nan 0.000 0.429 38 P HA -0.139 nan 4.420 nan 0.000 0.217 38 P C 0.980 178.320 177.300 0.065 0.000 1.150 38 P CA 1.835 64.886 63.100 -0.082 0.000 0.832 38 P CB 0.008 31.676 31.700 -0.054 0.000 0.787 39 A N 0.244 123.097 122.820 0.055 0.000 1.877 39 A HA -0.185 4.135 4.320 -0.000 0.000 0.216 39 A C 2.291 179.947 177.584 0.119 0.000 1.186 39 A CA 1.765 53.845 52.037 0.072 0.000 0.620 39 A CB -1.719 17.315 19.000 0.056 0.000 0.822 39 A HN 0.186 nan 8.150 nan 0.000 0.443 40 L N -1.643 119.674 121.223 0.157 0.000 2.012 40 L HA -0.112 4.228 4.340 -0.000 0.000 0.210 40 L C 2.216 179.231 176.870 0.241 0.000 1.073 40 L CA 2.010 56.963 54.840 0.189 0.000 0.748 40 L CB -0.730 41.459 42.059 0.218 0.000 0.891 40 L HN 0.326 nan 8.230 nan 0.000 0.431 41 F N -0.574 119.420 119.950 0.074 0.000 2.102 41 F HA -0.229 4.298 4.527 -0.000 0.000 0.298 41 F C 2.460 178.317 175.800 0.096 0.000 1.105 41 F CA 1.835 59.928 58.000 0.156 0.000 1.239 41 F CB -0.633 38.505 39.000 0.229 0.000 0.991 41 F HN 0.072 nan 8.300 nan 0.000 0.474 42 M N -0.757 118.994 119.600 0.250 0.000 2.117 42 M HA -0.222 4.257 4.480 -0.000 0.000 0.262 42 M C 2.281 178.575 176.300 -0.009 0.000 1.065 42 M CA 1.721 57.076 55.300 0.093 0.000 1.114 42 M CB -0.642 32.012 32.600 0.089 0.000 1.361 42 M HN 0.108 nan 8.290 nan 0.000 0.408 43 I N 0.238 120.820 120.570 0.019 0.000 2.226 43 I HA -0.297 3.873 4.170 -0.000 0.000 0.245 43 I C 2.272 178.359 176.117 -0.051 0.000 1.100 43 I CA 1.177 62.465 61.300 -0.020 0.000 1.374 43 I CB -0.361 37.656 38.000 0.028 0.000 1.057 43 I HN 0.273 nan 8.210 nan 0.000 0.413 44 L N 0.365 121.560 121.223 -0.047 0.000 2.042 44 L HA -0.269 4.071 4.340 -0.000 0.000 0.210 44 L C 2.280 179.049 176.870 -0.169 0.000 1.076 44 L CA 1.769 56.556 54.840 -0.088 0.000 0.749 44 L CB -0.716 41.273 42.059 -0.115 0.000 0.893 44 L HN 0.326 nan 8.230 nan 0.000 0.432 45 D N 0.063 120.281 120.400 -0.305 0.000 2.097 45 D HA -0.195 4.445 4.640 -0.000 0.000 0.195 45 D C 2.123 178.266 176.300 -0.262 0.000 0.989 45 D CA 1.467 55.190 54.000 -0.461 0.000 0.827 45 D CB 0.132 40.284 40.800 -1.079 0.000 0.966 45 D HN 0.247 nan 8.370 nan 0.000 0.456 46 A N 0.156 122.859 122.820 -0.195 0.000 1.930 46 A HA -0.150 4.170 4.320 -0.000 0.000 0.217 46 A C 2.134 179.621 177.584 -0.162 0.000 1.175 46 A CA 1.528 53.462 52.037 -0.171 0.000 0.627 46 A CB -0.621 18.311 19.000 -0.112 0.000 0.815 46 A HN 0.335 nan 8.150 nan 0.000 0.443 47 E N -0.480 119.649 120.200 -0.120 0.000 2.051 47 E HA -0.188 4.162 4.350 -0.000 0.000 0.192 47 E C 2.261 178.826 176.600 -0.057 0.000 0.991 47 E CA 1.561 57.926 56.400 -0.059 0.000 0.799 47 E CB -0.138 29.569 29.700 0.010 0.000 0.748 47 E HN 0.484 nan 8.360 nan 0.000 0.449 48 K N 1.140 121.496 120.400 -0.073 0.000 2.103 48 K HA -0.138 4.182 4.320 -0.000 0.000 0.207 48 K C 1.788 178.351 176.600 -0.062 0.000 1.048 48 K CA 1.340 57.590 56.287 -0.062 0.000 0.930 48 K CB -0.309 32.149 32.500 -0.071 0.000 0.716 48 K HN 0.156 nan 8.250 nan 0.000 0.444 49 R N -1.112 119.335 120.500 -0.088 0.000 2.310 49 R HA 0.178 4.518 4.340 -0.000 0.000 0.202 49 R C 1.176 177.420 176.300 -0.093 0.000 0.933 49 R CA 0.561 56.612 56.100 -0.082 0.000 1.054 49 R CB 0.174 30.420 30.300 -0.091 0.000 0.985 49 R HN 0.576 nan 8.270 nan 0.000 0.489 50 G N 1.561 110.305 108.800 -0.094 0.000 2.225 50 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.264 50 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.264 50 G C 0.394 175.220 174.900 -0.124 0.000 1.060 50 G CA -0.100 44.950 45.100 -0.082 0.000 0.833 50 G HN 0.319 nan 8.290 nan 0.000 0.498 51 L N -1.060 120.038 121.223 -0.209 0.000 2.607 51 L HA 0.374 4.714 4.340 -0.000 0.000 0.228 51 L C 1.817 178.511 176.870 -0.292 0.000 1.123 51 L CA 0.125 54.755 54.840 -0.351 0.000 0.890 51 L CB 0.185 41.817 42.059 -0.710 0.000 1.103 51 L HN 0.297 nan 8.230 nan 0.000 0.468 52 L N -0.237 120.886 121.223 -0.167 0.000 3.017 52 L HA 0.185 4.525 4.340 -0.000 0.000 0.255 52 L C 2.269 179.133 176.870 -0.010 0.000 1.247 52 L CA -0.108 54.667 54.840 -0.108 0.000 1.038 52 L CB -0.073 41.842 42.059 -0.241 0.000 1.380 52 L HN 0.119 nan 8.230 nan 0.000 0.548 53 K N 0.073 120.468 120.400 -0.009 0.000 2.147 53 K HA -0.101 4.219 4.320 -0.000 0.000 0.205 53 K C 1.313 177.933 176.600 0.034 0.000 1.049 53 K CA 1.493 57.792 56.287 0.019 0.000 0.936 53 K CB -0.423 32.080 32.500 0.005 0.000 0.722 53 K HN 0.368 nan 8.250 nan 0.000 0.446 54 N N -0.319 118.399 118.700 0.031 0.000 2.238 54 N HA 0.243 4.983 4.740 -0.000 0.000 0.222 54 N C 0.737 176.277 175.510 0.050 0.000 1.133 54 N CA 0.731 53.804 53.050 0.039 0.000 0.854 54 N CB 0.745 39.253 38.487 0.034 0.000 1.041 54 N HN 0.659 nan 8.380 nan 0.000 0.510 55 G N 1.112 109.946 108.800 0.057 0.000 2.632 55 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.224 55 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.224 55 G C -0.751 174.173 174.900 0.040 0.000 1.341 55 G CA -0.636 44.500 45.100 0.060 0.000 0.880 55 G HN 0.156 nan 8.290 nan 0.000 0.566 56 I N -0.419 120.172 120.570 0.034 0.000 2.509 56 I HA 0.624 4.794 4.170 -0.000 0.000 0.293 56 I C -0.081 176.044 176.117 0.013 0.000 1.020 56 I CA -1.115 60.196 61.300 0.019 0.000 1.088 56 I CB 2.005 40.004 38.000 -0.001 0.000 1.267 56 I HN 0.595 nan 8.210 nan 0.000 0.430 57 V N 5.218 125.127 119.914 -0.008 0.000 2.588 57 V HA 0.657 4.777 4.120 -0.000 0.000 0.304 57 V C -1.275 174.801 176.094 -0.029 0.000 1.042 57 V CA -0.049 62.245 62.300 -0.010 0.000 0.877 57 V CB 1.961 33.782 31.823 -0.004 0.000 0.996 57 V HN 0.858 nan 8.190 nan 0.000 0.425 58 E N 8.134 128.328 120.200 -0.010 0.000 2.321 58 E HA 0.649 4.999 4.350 -0.000 0.000 0.278 58 E C -3.027 173.585 176.600 0.020 0.000 0.902 58 E CA -1.912 54.483 56.400 -0.009 0.000 0.758 58 E CB 3.246 32.932 29.700 -0.023 0.000 1.213 58 E HN 0.522 nan 8.360 nan 0.000 0.426 59 P HA 0.247 nan 4.420 nan 0.000 0.278 59 P C -0.767 176.587 177.300 0.090 0.000 1.238 59 P CA -0.318 62.836 63.100 0.090 0.000 0.794 59 P CB 1.528 33.321 31.700 0.156 0.000 0.955 60 T N -0.576 114.032 114.554 0.091 0.000 2.840 60 T HA 0.301 4.651 4.350 -0.000 0.000 0.317 60 T C 0.808 175.557 174.700 0.082 0.000 1.401 60 T CA -0.208 61.934 62.100 0.070 0.000 1.028 60 T CB 0.614 69.499 68.868 0.028 0.000 1.317 60 T HN 0.326 nan 8.240 nan 0.000 0.495 61 S N 1.205 116.953 115.700 0.080 0.000 2.575 61 S HA 0.485 4.955 4.470 -0.000 0.000 0.215 61 S C 1.476 176.097 174.600 0.035 0.000 0.966 61 S CA 1.131 59.372 58.200 0.068 0.000 0.911 61 S CB 0.165 63.418 63.200 0.088 0.000 0.780 61 S HN 1.654 nan 8.310 nan 0.000 0.514 62 G N 1.849 110.662 108.800 0.022 0.000 4.025 62 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.195 62 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.195 62 G C 0.843 175.742 174.900 -0.003 0.000 1.546 62 G CA 0.143 45.240 45.100 -0.004 0.000 1.007 62 G HN 0.309 nan 8.290 nan 0.000 0.388 63 N N 0.313 119.018 118.700 0.008 0.000 2.171 63 N HA 0.009 4.749 4.740 -0.000 0.000 0.184 63 N C 2.134 177.655 175.510 0.019 0.000 1.021 63 N CA 1.675 54.734 53.050 0.016 0.000 0.854 63 N CB -0.318 38.190 38.487 0.034 0.000 0.994 63 N HN 0.433 nan 8.380 nan 0.000 0.426 64 M N 0.943 120.549 119.600 0.010 0.000 2.159 64 M HA 0.016 4.496 4.480 -0.000 0.000 0.263 64 M C 1.828 178.132 176.300 0.007 0.000 1.063 64 M CA 1.373 56.673 55.300 0.000 0.000 1.110 64 M CB -0.824 31.755 32.600 -0.035 0.000 1.374 64 M HN 0.127 nan 8.290 nan 0.000 0.411 65 G N -0.055 108.749 108.800 0.007 0.000 2.418 65 G HA2 -0.183 3.777 3.960 -0.000 0.000 0.217 65 G HA3 -0.183 3.777 3.960 -0.000 0.000 0.217 65 G C 1.559 176.469 174.900 0.018 0.000 1.158 65 G CA 1.191 46.298 45.100 0.012 0.000 0.771 65 G HN 0.535 nan 8.290 nan 0.000 0.545 66 I N 1.348 121.928 120.570 0.016 0.000 2.226 66 I HA -0.188 3.982 4.170 -0.000 0.000 0.245 66 I C 3.285 179.422 176.117 0.032 0.000 1.100 66 I CA 1.012 62.325 61.300 0.021 0.000 1.374 66 I CB -0.166 37.845 38.000 0.018 0.000 1.057 66 I HN 0.251 nan 8.210 nan 0.000 0.413 67 A N 0.962 123.803 122.820 0.035 0.000 1.877 67 A HA -0.180 4.139 4.320 -0.000 0.000 0.216 67 A C 2.281 179.894 177.584 0.048 0.000 1.186 67 A CA 1.580 53.644 52.037 0.044 0.000 0.620 67 A CB -0.859 18.167 19.000 0.045 0.000 0.822 67 A HN 0.375 nan 8.150 nan 0.000 0.443 68 I N -0.185 120.410 120.570 0.041 0.000 2.226 68 I HA -0.281 3.889 4.170 -0.000 0.000 0.245 68 I C 2.962 179.112 176.117 0.056 0.000 1.100 68 I CA 1.056 62.384 61.300 0.047 0.000 1.374 68 I CB -0.333 37.685 38.000 0.031 0.000 1.057 68 I HN 0.356 nan 8.210 nan 0.000 0.413 69 A N 0.520 123.366 122.820 0.044 0.000 1.902 69 A HA -0.269 4.051 4.320 -0.000 0.000 0.217 69 A C 2.416 180.027 177.584 0.046 0.000 1.181 69 A CA 1.988 54.051 52.037 0.043 0.000 0.623 69 A CB -0.649 18.370 19.000 0.031 0.000 0.818 69 A HN 0.485 nan 8.150 nan 0.000 0.443 70 M N -0.499 119.128 119.600 0.045 0.000 2.077 70 M HA -0.096 4.384 4.480 -0.000 0.000 0.261 70 M C 1.949 178.279 176.300 0.051 0.000 1.070 70 M CA 1.964 57.289 55.300 0.043 0.000 1.125 70 M CB -0.306 32.319 32.600 0.043 0.000 1.339 70 M HN 0.389 nan 8.290 nan 0.000 0.409 71 I N 0.181 120.791 120.570 0.066 0.000 2.286 71 I HA -0.174 3.996 4.170 -0.000 0.000 0.248 71 I C 2.553 178.729 176.117 0.100 0.000 1.115 71 I CA 1.307 62.656 61.300 0.083 0.000 1.392 71 I CB -0.987 37.072 38.000 0.098 0.000 1.065 71 I HN 0.503 nan 8.210 nan 0.000 0.418 72 G N 0.514 109.385 108.800 0.119 0.000 2.422 72 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.218 72 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.218 72 G C 1.880 176.808 174.900 0.046 0.000 1.146 72 G CA 0.801 45.983 45.100 0.136 0.000 0.769 72 G HN 0.482 nan 8.290 nan 0.000 0.547 73 A N 0.886 123.728 122.820 0.037 0.000 1.883 73 A HA -0.060 4.260 4.320 -0.000 0.000 0.217 73 A C 2.227 179.808 177.584 -0.006 0.000 1.186 73 A CA 2.471 54.516 52.037 0.014 0.000 0.624 73 A CB -0.393 18.617 19.000 0.018 0.000 0.822 73 A HN 0.361 nan 8.150 nan 0.000 0.444 74 K N 0.007 120.408 120.400 0.001 0.000 2.062 74 K HA -0.020 4.300 4.320 -0.000 0.000 0.205 74 K C 1.889 178.464 176.600 -0.041 0.000 1.051 74 K CA 1.583 57.865 56.287 -0.008 0.000 0.941 74 K CB -0.248 32.260 32.500 0.012 0.000 0.719 74 K HN 0.449 nan 8.250 nan 0.000 0.440 75 R N -1.244 119.215 120.500 -0.068 0.000 2.300 75 R HA 0.205 4.545 4.340 -0.000 0.000 0.199 75 R C 0.308 176.396 176.300 -0.354 0.000 0.920 75 R CA 0.579 56.581 56.100 -0.164 0.000 1.046 75 R CB 0.434 30.665 30.300 -0.115 0.000 0.984 75 R HN 0.408 nan 8.270 nan 0.000 0.493 76 G N 1.641 110.276 108.800 -0.276 0.000 2.207 76 G HA2 -0.191 3.769 3.960 -0.000 0.000 0.216 76 G HA3 -0.191 3.769 3.960 -0.000 0.000 0.216 76 G C -0.637 174.092 174.900 -0.285 0.000 1.053 76 G CA -0.518 44.434 45.100 -0.247 0.000 0.764 76 G HN 0.332 nan 8.290 nan 0.000 0.495 77 H N -0.415 118.663 119.070 0.014 0.000 2.466 77 H HA 0.439 4.995 4.556 -0.000 0.000 0.338 77 H C 0.648 175.987 175.328 0.018 0.000 1.091 77 H CA -0.750 55.308 56.048 0.017 0.000 1.207 77 H CB 1.441 31.216 29.762 0.022 0.000 1.466 77 H HN 0.417 nan 8.280 nan 0.000 0.493 78 R N 2.351 122.937 120.500 0.143 0.000 2.537 78 R HA 0.240 4.580 4.340 -0.000 0.000 0.280 78 R C -1.120 175.231 176.300 0.086 0.000 1.058 78 R CA -0.158 55.994 56.100 0.087 0.000 1.057 78 R CB 0.239 30.577 30.300 0.063 0.000 0.973 78 R HN 0.290 nan 8.270 nan 0.000 0.438 79 V N 7.163 127.115 119.914 0.063 0.000 2.483 79 V HA 0.406 4.526 4.120 -0.000 0.000 0.297 79 V C -0.100 176.014 176.094 0.035 0.000 1.027 79 V CA -0.666 61.664 62.300 0.051 0.000 0.855 79 V CB 1.733 33.588 31.823 0.053 0.000 0.995 79 V HN 0.674 nan 8.190 nan 0.000 0.424 80 I N 5.872 126.459 120.570 0.027 0.000 2.433 80 I HA 0.561 4.731 4.170 -0.000 0.000 0.292 80 I C -0.766 175.362 176.117 0.017 0.000 1.001 80 I CA -0.511 60.802 61.300 0.021 0.000 1.119 80 I CB 1.855 39.866 38.000 0.019 0.000 1.289 80 I HN 0.337 nan 8.210 nan 0.000 0.438 81 L N 4.869 126.102 121.223 0.018 0.000 2.354 81 L HA 0.622 4.962 4.340 -0.000 0.000 0.269 81 L C -0.042 176.840 176.870 0.021 0.000 1.005 81 L CA -0.644 54.207 54.840 0.018 0.000 0.819 81 L CB 2.398 44.467 42.059 0.018 0.000 1.311 81 L HN 0.602 nan 8.230 nan 0.000 0.423 82 T N 0.346 114.916 114.554 0.027 0.000 2.855 82 T HA 0.776 5.125 4.350 -0.000 0.000 0.281 82 T C -0.571 174.154 174.700 0.040 0.000 1.007 82 T CA -0.675 61.444 62.100 0.031 0.000 1.009 82 T CB 1.999 70.887 68.868 0.034 0.000 0.983 82 T HN 0.652 nan 8.240 nan 0.000 0.455 83 M N 2.787 122.408 119.600 0.035 0.000 2.365 83 M HA 0.439 4.919 4.480 -0.000 0.000 0.288 83 M C -3.082 173.236 176.300 0.031 0.000 1.152 83 M CA -1.872 53.451 55.300 0.038 0.000 0.948 83 M CB 2.490 35.105 32.600 0.025 0.000 1.729 83 M HN 0.356 nan 8.290 nan 0.000 0.487 84 P HA 0.057 nan 4.420 nan 0.000 0.269 84 P C -0.316 176.992 177.300 0.014 0.000 1.209 84 P CA 0.136 63.250 63.100 0.024 0.000 0.776 84 P CB 0.292 32.006 31.700 0.024 0.000 0.876 85 E N 0.843 121.049 120.200 0.010 0.000 2.401 85 E HA -0.168 4.182 4.350 -0.000 0.000 0.199 85 E C 0.605 177.207 176.600 0.004 0.000 1.023 85 E CA 1.433 57.837 56.400 0.006 0.000 0.859 85 E CB -0.832 28.871 29.700 0.005 0.000 0.780 85 E HN 0.468 nan 8.360 nan 0.000 0.523 86 T N -1.400 113.156 114.554 0.002 0.000 3.088 86 T HA 0.110 4.460 4.350 -0.000 0.000 0.259 86 T C 0.989 175.693 174.700 0.007 0.000 1.122 86 T CA -0.123 61.977 62.100 0.000 0.000 1.095 86 T CB -0.002 68.858 68.868 -0.014 0.000 0.930 86 T HN -0.021 nan 8.240 nan 0.000 0.508 87 M N 3.261 122.864 119.600 0.006 0.000 2.241 87 M HA 0.318 4.798 4.480 -0.000 0.000 0.335 87 M C 0.868 177.163 176.300 -0.007 0.000 1.122 87 M CA -0.563 54.741 55.300 0.007 0.000 1.164 87 M CB 0.582 33.184 32.600 0.004 0.000 1.459 87 M HN 0.404 nan 8.290 nan 0.000 0.461 88 S N 1.077 116.762 115.700 -0.027 0.000 2.552 88 S HA 0.134 4.604 4.470 -0.000 0.000 0.289 88 S C 1.278 175.837 174.600 -0.069 0.000 1.304 88 S CA -0.344 57.824 58.200 -0.054 0.000 1.063 88 S CB 0.199 63.309 63.200 -0.149 0.000 0.848 88 S HN 0.632 nan 8.310 nan 0.000 0.499 89 V N 0.501 120.390 119.914 -0.042 0.000 2.568 89 V HA -0.136 3.984 4.120 -0.000 0.000 0.253 89 V C 2.052 178.114 176.094 -0.053 0.000 1.072 89 V CA 1.931 64.209 62.300 -0.036 0.000 1.084 89 V CB -1.440 30.373 31.823 -0.017 0.000 0.676 89 V HN 0.854 nan 8.190 nan 0.000 0.469 90 E N 0.988 121.138 120.200 -0.084 0.000 2.097 90 E HA -0.208 4.142 4.350 -0.000 0.000 0.196 90 E C 2.328 178.871 176.600 -0.095 0.000 1.000 90 E CA 1.961 58.303 56.400 -0.097 0.000 0.804 90 E CB -0.432 29.172 29.700 -0.160 0.000 0.740 90 E HN 0.655 nan 8.360 nan 0.000 0.454 91 R N 0.150 120.579 120.500 -0.119 0.000 2.091 91 R HA -0.064 4.275 4.340 -0.000 0.000 0.238 91 R C 2.354 178.626 176.300 -0.045 0.000 1.136 91 R CA 1.520 57.567 56.100 -0.088 0.000 0.959 91 R CB -0.211 30.036 30.300 -0.088 0.000 0.856 91 R HN 0.114 nan 8.270 nan 0.000 0.437 92 R N 0.364 120.842 120.500 -0.037 0.000 2.081 92 R HA -0.133 4.206 4.340 -0.000 0.000 0.235 92 R C 2.201 178.493 176.300 -0.014 0.000 1.131 92 R CA 1.347 57.435 56.100 -0.019 0.000 0.960 92 R CB -0.228 30.063 30.300 -0.015 0.000 0.856 92 R HN -0.041 nan 8.270 nan 0.000 0.436 93 K N 1.057 121.447 120.400 -0.018 0.000 2.097 93 K HA -0.058 4.262 4.320 -0.000 0.000 0.205 93 K C 1.860 178.456 176.600 -0.006 0.000 1.050 93 K CA 1.146 57.428 56.287 -0.010 0.000 0.938 93 K CB -0.302 32.192 32.500 -0.011 0.000 0.718 93 K HN -0.033 nan 8.250 nan 0.000 0.442 94 V N 1.252 121.160 119.914 -0.010 0.000 2.343 94 V HA -0.232 3.888 4.120 -0.000 0.000 0.247 94 V C 2.328 178.424 176.094 0.004 0.000 1.051 94 V CA 1.776 64.076 62.300 -0.000 0.000 1.036 94 V CB -0.441 31.381 31.823 -0.002 0.000 0.654 94 V HN 0.265 nan 8.190 nan 0.000 0.451 95 L N -0.162 121.061 121.223 -0.000 0.000 2.046 95 L HA -0.213 4.127 4.340 -0.000 0.000 0.208 95 L C 2.614 179.488 176.870 0.008 0.000 1.077 95 L CA 1.765 56.608 54.840 0.006 0.000 0.747 95 L CB -0.609 41.453 42.059 0.004 0.000 0.896 95 L HN 0.299 nan 8.230 nan 0.000 0.432 96 K N 0.680 121.083 120.400 0.005 0.000 2.026 96 K HA -0.151 4.169 4.320 -0.000 0.000 0.208 96 K C 2.051 178.655 176.600 0.007 0.000 1.048 96 K CA 1.704 57.994 56.287 0.006 0.000 0.929 96 K CB -0.267 32.235 32.500 0.004 0.000 0.713 96 K HN 0.115 nan 8.250 nan 0.000 0.439 97 M N -0.019 119.585 119.600 0.007 0.000 2.144 97 M HA -0.157 4.323 4.480 -0.000 0.000 0.260 97 M C 1.686 177.992 176.300 0.010 0.000 1.067 97 M CA 1.476 56.781 55.300 0.008 0.000 1.095 97 M CB -0.260 32.345 32.600 0.009 0.000 1.365 97 M HN 0.084 nan 8.290 nan 0.000 0.406 98 L N -0.655 120.576 121.223 0.012 0.000 2.599 98 L HA 0.138 4.477 4.340 -0.000 0.000 0.230 98 L C 1.251 178.131 176.870 0.016 0.000 1.141 98 L CA 0.159 55.008 54.840 0.016 0.000 0.877 98 L CB -0.472 41.599 42.059 0.020 0.000 1.009 98 L HN 0.612 nan 8.230 nan 0.000 0.447 99 G N 0.357 109.166 108.800 0.014 0.000 2.147 99 G HA2 -0.257 3.702 3.960 -0.000 0.000 0.244 99 G HA3 -0.257 3.702 3.960 -0.000 0.000 0.244 99 G C 0.318 175.229 174.900 0.018 0.000 1.005 99 G CA 0.138 45.246 45.100 0.014 0.000 0.713 99 G HN 0.500 nan 8.290 nan 0.000 0.515 100 A N -0.618 122.214 122.820 0.019 0.000 2.271 100 A HA 0.749 5.069 4.320 -0.000 0.000 0.288 100 A C 0.297 177.891 177.584 0.018 0.000 1.094 100 A CA -0.196 51.855 52.037 0.022 0.000 0.828 100 A CB 0.607 19.621 19.000 0.023 0.000 1.091 100 A HN 0.475 nan 8.150 nan 0.000 0.493 101 E N -0.168 120.043 120.200 0.019 0.000 2.156 101 E HA 0.444 4.794 4.350 -0.000 0.000 0.279 101 E C -1.329 175.280 176.600 0.015 0.000 0.965 101 E CA -0.488 55.921 56.400 0.016 0.000 0.789 101 E CB 1.749 31.459 29.700 0.017 0.000 1.098 101 E HN 0.403 nan 8.360 nan 0.000 0.397 102 L N 3.964 125.194 121.223 0.012 0.000 2.333 102 L HA 0.404 4.744 4.340 -0.000 0.000 0.280 102 L C -1.412 175.465 176.870 0.011 0.000 1.004 102 L CA -0.814 54.032 54.840 0.012 0.000 0.820 102 L CB 1.733 43.797 42.059 0.008 0.000 1.247 102 L HN 0.326 nan 8.230 nan 0.000 0.416 103 V N 6.621 126.543 119.914 0.013 0.000 2.350 103 V HA 0.382 4.501 4.120 -0.000 0.000 0.285 103 V C 0.170 176.273 176.094 0.014 0.000 1.014 103 V CA -0.615 61.693 62.300 0.013 0.000 0.831 103 V CB 1.240 33.071 31.823 0.013 0.000 1.000 103 V HN 0.620 nan 8.190 nan 0.000 0.433 104 L N 5.197 126.427 121.223 0.012 0.000 2.380 104 L HA 0.490 4.830 4.340 -0.000 0.000 0.273 104 L C 0.824 177.702 176.870 0.013 0.000 1.138 104 L CA 0.177 55.025 54.840 0.012 0.000 0.832 104 L CB 1.194 43.258 42.059 0.009 0.000 1.124 104 L HN 0.784 nan 8.230 nan 0.000 0.454 105 T N 0.349 114.912 114.554 0.016 0.000 2.932 105 T HA 0.552 4.902 4.350 -0.000 0.000 0.289 105 T C -2.722 171.986 174.700 0.014 0.000 1.039 105 T CA -2.539 59.571 62.100 0.016 0.000 1.024 105 T CB 1.771 70.653 68.868 0.023 0.000 1.090 105 T HN 0.194 nan 8.240 nan 0.000 0.496 106 P HA 0.173 nan 4.420 nan 0.000 0.263 106 P C 1.307 178.612 177.300 0.010 0.000 1.195 106 P CA 0.034 63.140 63.100 0.009 0.000 0.762 106 P CB 0.189 31.893 31.700 0.008 0.000 0.799 107 G N 3.960 112.763 108.800 0.006 0.000 2.505 107 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.220 107 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.220 107 G C 1.149 176.050 174.900 0.001 0.000 1.145 107 G CA 0.500 45.600 45.100 0.001 0.000 0.761 107 G HN 0.624 nan 8.290 nan 0.000 0.571 108 E N 0.787 120.989 120.200 0.003 0.000 2.338 108 E HA -0.038 4.312 4.350 -0.000 0.000 0.197 108 E C 2.148 178.755 176.600 0.011 0.000 1.007 108 E CA 0.513 56.916 56.400 0.005 0.000 0.849 108 E CB -0.384 29.319 29.700 0.004 0.000 0.774 108 E HN 0.519 nan 8.360 nan 0.000 0.506 109 L N 0.433 121.664 121.223 0.014 0.000 2.567 109 L HA 0.214 4.554 4.340 -0.000 0.000 0.225 109 L C 1.482 178.372 176.870 0.034 0.000 1.119 109 L CA 0.140 54.992 54.840 0.020 0.000 0.871 109 L CB -0.475 41.593 42.059 0.015 0.000 1.036 109 L HN 0.252 nan 8.230 nan 0.000 0.459 110 G N 0.812 109.631 108.800 0.032 0.000 2.582 110 G HA2 -0.383 3.577 3.960 -0.000 0.000 0.300 110 G HA3 -0.383 3.577 3.960 -0.000 0.000 0.300 110 G C 0.759 175.704 174.900 0.076 0.000 1.300 110 G CA 0.410 45.536 45.100 0.045 0.000 0.959 110 G HN 0.024 nan 8.290 nan 0.000 0.548 111 M N -0.240 119.431 119.600 0.119 0.000 2.254 111 M HA 0.011 4.491 4.480 -0.000 0.000 0.265 111 M C 2.309 178.701 176.300 0.152 0.000 1.066 111 M CA 2.043 57.449 55.300 0.178 0.000 1.123 111 M CB -1.120 31.628 32.600 0.247 0.000 1.388 111 M HN 0.570 nan 8.290 nan 0.000 0.425 112 K N 0.786 121.261 120.400 0.124 0.000 2.032 112 K HA -0.079 4.240 4.320 -0.000 0.000 0.209 112 K C 1.947 178.547 176.600 0.000 0.000 1.048 112 K CA 2.006 58.292 56.287 -0.001 0.000 0.927 112 K CB -1.162 31.326 32.500 -0.020 0.000 0.712 112 K HN 0.322 nan 8.250 nan 0.000 0.441 113 G N -0.144 108.671 108.800 0.025 0.000 2.440 113 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.218 113 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.218 113 G C 1.645 176.562 174.900 0.029 0.000 1.154 113 G CA 1.226 46.338 45.100 0.020 0.000 0.767 113 G HN 0.471 nan 8.290 nan 0.000 0.552 114 A N 0.041 122.893 122.820 0.054 0.000 1.898 114 A HA 0.104 4.424 4.320 -0.000 0.000 0.216 114 A C 2.608 180.231 177.584 0.065 0.000 1.181 114 A CA 1.769 53.846 52.037 0.066 0.000 0.620 114 A CB -0.574 18.485 19.000 0.099 0.000 0.819 114 A HN 0.254 nan 8.150 nan 0.000 0.442 115 V N 0.133 120.088 119.914 0.068 0.000 2.295 115 V HA -0.279 3.841 4.120 -0.000 0.000 0.246 115 V C 2.404 178.504 176.094 0.011 0.000 1.049 115 V CA 2.349 64.679 62.300 0.051 0.000 1.024 115 V CB -0.891 30.937 31.823 0.008 0.000 0.648 115 V HN 0.651 nan 8.190 nan 0.000 0.447 116 E N -0.055 120.141 120.200 -0.007 0.000 2.077 116 E HA -0.282 4.068 4.350 -0.000 0.000 0.193 116 E C 2.210 178.808 176.600 -0.002 0.000 0.989 116 E CA 1.439 57.831 56.400 -0.013 0.000 0.800 116 E CB -0.152 29.536 29.700 -0.019 0.000 0.746 116 E HN 0.383 nan 8.360 nan 0.000 0.452 117 K N 1.074 121.479 120.400 0.007 0.000 2.057 117 K HA -0.051 4.269 4.320 -0.000 0.000 0.206 117 K C 1.856 178.463 176.600 0.010 0.000 1.050 117 K CA 1.267 57.560 56.287 0.009 0.000 0.935 117 K CB -0.340 32.169 32.500 0.014 0.000 0.715 117 K HN 0.100 nan 8.250 nan 0.000 0.439 118 A N 0.804 123.634 122.820 0.015 0.000 1.883 118 A HA -0.138 4.182 4.320 -0.000 0.000 0.217 118 A C 2.205 179.789 177.584 -0.000 0.000 1.186 118 A CA 1.731 53.774 52.037 0.010 0.000 0.624 118 A CB -0.799 18.212 19.000 0.018 0.000 0.822 118 A HN 0.323 nan 8.150 nan 0.000 0.444 119 L N -0.775 120.447 121.223 -0.002 0.000 2.042 119 L HA -0.244 4.096 4.340 -0.000 0.000 0.210 119 L C 2.692 179.560 176.870 -0.004 0.000 1.076 119 L CA 1.979 56.815 54.840 -0.008 0.000 0.749 119 L CB -0.517 41.535 42.059 -0.012 0.000 0.893 119 L HN 0.669 nan 8.230 nan 0.000 0.432 120 E N 0.882 121.081 120.200 -0.001 0.000 2.051 120 E HA -0.243 4.107 4.350 -0.000 0.000 0.192 120 E C 2.273 178.875 176.600 0.004 0.000 0.991 120 E CA 1.433 57.834 56.400 0.001 0.000 0.799 120 E CB -0.105 29.595 29.700 0.001 0.000 0.748 120 E HN 0.474 nan 8.360 nan 0.000 0.449 121 I N 0.667 121.240 120.570 0.005 0.000 2.286 121 I HA -0.237 3.933 4.170 -0.000 0.000 0.248 121 I C 2.708 178.830 176.117 0.008 0.000 1.115 121 I CA 0.972 62.276 61.300 0.007 0.000 1.392 121 I CB -0.324 37.681 38.000 0.009 0.000 1.065 121 I HN 0.169 nan 8.210 nan 0.000 0.418 122 S N 0.772 116.475 115.700 0.004 0.000 2.370 122 S HA -0.198 4.272 4.470 -0.000 0.000 0.226 122 S C 2.214 176.822 174.600 0.014 0.000 1.033 122 S CA 1.469 59.673 58.200 0.007 0.000 1.011 122 S CB -0.155 63.042 63.200 -0.004 0.000 0.852 122 S HN 0.331 nan 8.310 nan 0.000 0.457 123 R N 0.325 120.831 120.500 0.010 0.000 2.092 123 R HA 0.008 4.348 4.340 -0.000 0.000 0.231 123 R C 2.342 178.649 176.300 0.011 0.000 1.119 123 R CA 1.334 57.441 56.100 0.011 0.000 0.970 123 R CB -0.205 30.099 30.300 0.007 0.000 0.864 123 R HN 0.443 nan 8.270 nan 0.000 0.440 124 E N -0.336 119.870 120.200 0.010 0.000 2.107 124 E HA -0.097 4.253 4.350 -0.000 0.000 0.191 124 E C 1.919 178.526 176.600 0.013 0.000 0.982 124 E CA 1.829 58.236 56.400 0.010 0.000 0.809 124 E CB 0.007 29.713 29.700 0.009 0.000 0.756 124 E HN 0.442 nan 8.360 nan 0.000 0.459 125 T N -3.977 110.586 114.554 0.015 0.000 2.990 125 T HA 0.313 4.663 4.350 -0.000 0.000 0.250 125 T C 1.560 176.274 174.700 0.022 0.000 1.041 125 T CA 0.798 62.909 62.100 0.018 0.000 1.010 125 T CB 0.667 69.547 68.868 0.019 0.000 1.003 125 T HN 0.217 nan 8.240 nan 0.000 0.499 126 G N 1.722 110.537 108.800 0.025 0.000 2.184 126 G HA2 -0.101 3.859 3.960 -0.000 0.000 0.264 126 G HA3 -0.101 3.859 3.960 -0.000 0.000 0.264 126 G C 0.415 175.343 174.900 0.047 0.000 0.975 126 G CA 0.058 45.177 45.100 0.033 0.000 0.642 126 G HN 1.248 nan 8.290 nan 0.000 0.536 127 A N -0.141 122.704 122.820 0.042 0.000 2.483 127 A HA 0.519 4.839 4.320 -0.000 0.000 0.238 127 A C 0.256 177.886 177.584 0.077 0.000 1.070 127 A CA 0.779 52.848 52.037 0.053 0.000 0.770 127 A CB 0.180 19.200 19.000 0.034 0.000 1.008 127 A HN 1.323 nan 8.150 nan 0.000 0.497 128 H N 1.568 120.627 119.070 -0.019 0.000 2.517 128 H HA 0.498 5.054 4.556 -0.000 0.000 0.317 128 H C -0.191 175.125 175.328 -0.021 0.000 1.080 128 H CA -0.399 55.634 56.048 -0.024 0.000 1.301 128 H CB 0.676 30.413 29.762 -0.042 0.000 1.425 128 H HN 0.643 nan 8.280 nan 0.000 0.471 129 M N 6.798 126.077 119.600 -0.534 0.000 2.120 129 M HA 0.140 4.620 4.480 -0.000 0.000 0.354 129 M C -0.000 175.912 176.300 -0.646 0.000 1.287 129 M CA -0.240 54.813 55.300 -0.411 0.000 1.103 129 M CB 0.491 32.963 32.600 -0.212 0.000 1.623 129 M HN 0.814 nan 8.290 nan 0.000 0.471 130 L N 3.140 124.159 121.223 -0.339 0.000 2.093 130 L HA -0.061 4.279 4.340 -0.000 0.000 0.208 130 L C 0.821 177.631 176.870 -0.100 0.000 1.085 130 L CA 0.288 55.025 54.840 -0.171 0.000 0.755 130 L CB -0.407 41.620 42.059 -0.054 0.000 0.904 130 L HN 0.916 nan 8.230 nan 0.000 0.435 131 N N 0.852 119.497 118.700 -0.091 0.000 2.590 131 N HA -0.198 4.542 4.740 -0.000 0.000 0.273 131 N C 0.976 176.466 175.510 -0.034 0.000 1.210 131 N CA 0.805 53.841 53.050 -0.025 0.000 0.676 131 N CB -0.307 38.182 38.487 0.004 0.000 0.881 131 N HN 0.586 nan 8.380 nan 0.000 0.550 132 Q N -0.113 119.604 119.800 -0.139 0.000 2.291 132 Q HA -0.111 4.229 4.340 -0.000 0.000 0.206 132 Q C 1.010 176.834 176.000 -0.293 0.000 0.976 132 Q CA 1.498 57.147 55.803 -0.258 0.000 0.875 132 Q CB -0.263 28.232 28.738 -0.405 0.000 0.927 132 Q HN 0.567 nan 8.270 nan 0.000 0.450 133 F N 1.062 121.058 119.950 0.077 0.000 2.743 133 F HA 0.168 4.695 4.527 -0.000 0.000 0.297 133 F C 1.360 177.202 175.800 0.069 0.000 1.131 133 F CA 0.554 58.621 58.000 0.112 0.000 1.426 133 F CB 0.356 39.483 39.000 0.212 0.000 1.116 133 F HN 0.121 nan 8.300 nan 0.000 0.583 134 E N -1.529 118.769 120.200 0.163 0.000 2.571 134 E HA 0.043 4.393 4.350 -0.000 0.000 0.222 134 E C 0.216 176.844 176.600 0.046 0.000 0.904 134 E CA -0.167 56.293 56.400 0.100 0.000 1.157 134 E CB 0.220 29.973 29.700 0.089 0.000 1.158 134 E HN -0.002 nan 8.360 nan 0.000 0.540 135 N N 2.431 121.148 118.700 0.029 0.000 2.411 135 N HA 0.057 4.797 4.740 -0.000 0.000 0.259 135 N C -1.893 173.592 175.510 -0.041 0.000 1.103 135 N CA -1.775 51.294 53.050 0.032 0.000 0.954 135 N CB 1.327 39.846 38.487 0.052 0.000 1.085 135 N HN -0.179 nan 8.380 nan 0.000 0.485 136 P HA -0.106 nan 4.420 nan 0.000 0.219 136 P C 0.685 177.487 177.300 -0.830 0.000 1.146 136 P CA 1.251 64.060 63.100 -0.486 0.000 0.808 136 P CB -0.009 31.389 31.700 -0.503 0.000 0.779 137 Y N -0.477 119.610 120.300 -0.355 0.000 2.403 137 Y HA -0.161 4.389 4.550 -0.000 0.000 0.291 137 Y C 2.465 178.331 175.900 -0.056 0.000 1.143 137 Y CA 0.882 58.948 58.100 -0.056 0.000 1.257 137 Y CB -0.801 37.769 38.460 0.184 0.000 0.984 137 Y HN 0.005 nan 8.280 nan 0.000 0.550 138 N N 0.494 119.183 118.700 -0.019 0.000 2.039 138 N HA -0.171 4.569 4.740 -0.000 0.000 0.193 138 N C 1.851 177.302 175.510 -0.097 0.000 1.044 138 N CA 1.831 54.849 53.050 -0.053 0.000 0.847 138 N CB -0.586 37.880 38.487 -0.035 0.000 1.030 138 N HN 0.157 nan 8.380 nan 0.000 0.422 139 V N 0.769 120.585 119.914 -0.163 0.000 2.332 139 V HA -0.228 3.892 4.120 -0.000 0.000 0.248 139 V C 2.021 177.994 176.094 -0.202 0.000 1.055 139 V CA 1.490 63.704 62.300 -0.143 0.000 1.038 139 V CB -0.935 30.779 31.823 -0.182 0.000 0.651 139 V HN 0.285 nan 8.190 nan 0.000 0.450 140 Y N 1.381 121.461 120.300 -0.367 0.000 2.274 140 Y HA -0.205 4.345 4.550 -0.000 0.000 0.290 140 Y C 2.924 178.359 175.900 -0.775 0.000 1.145 140 Y CA 0.990 58.691 58.100 -0.665 0.000 1.203 140 Y CB -1.508 36.647 38.460 -0.508 0.000 0.984 140 Y HN 0.483 nan 8.280 nan 0.000 0.533 141 S N -0.658 114.569 115.700 -0.789 0.000 2.383 141 S HA -0.219 4.251 4.470 -0.000 0.000 0.229 141 S C 1.706 175.768 174.600 -0.897 0.000 1.030 141 S CA 1.665 58.898 58.200 -1.611 0.000 1.002 141 S CB -0.694 61.706 63.200 -1.334 0.000 0.829 141 S HN 0.531 nan 8.310 nan 0.000 0.467 142 H N 0.657 119.490 119.070 -0.396 0.000 2.482 142 H HA 0.181 4.737 4.556 -0.000 0.000 0.286 142 H C 2.296 177.501 175.328 -0.204 0.000 1.017 142 H CA 1.228 57.132 56.048 -0.239 0.000 1.322 142 H CB -0.304 29.356 29.762 -0.169 0.000 1.426 142 H HN 0.601 nan 8.280 nan 0.000 0.546 143 Q N 0.006 119.697 119.800 -0.182 0.000 2.167 143 Q HA -0.096 4.244 4.340 -0.000 0.000 0.202 143 Q C 0.773 176.782 176.000 0.015 0.000 0.970 143 Q CA 1.157 56.847 55.803 -0.187 0.000 0.855 143 Q CB 0.220 28.701 28.738 -0.427 0.000 0.911 143 Q HN 0.211 nan 8.270 nan 0.000 0.438 144 F N -1.466 118.471 119.950 -0.021 0.000 2.720 144 F HA 0.167 4.694 4.527 -0.000 0.000 0.301 144 F C 1.905 177.716 175.800 0.018 0.000 1.103 144 F CA 0.870 58.888 58.000 0.030 0.000 1.291 144 F CB -0.010 39.087 39.000 0.161 0.000 1.086 144 F HN 0.182 nan 8.300 nan 0.000 0.592 145 T N -4.623 109.986 114.554 0.092 0.000 3.330 145 T HA 0.032 4.381 4.350 -0.000 0.000 0.240 145 T C 1.859 176.566 174.700 0.011 0.000 0.988 145 T CA 1.003 63.131 62.100 0.047 0.000 1.253 145 T CB -0.619 68.256 68.868 0.011 0.000 1.163 145 T HN -0.079 nan 8.240 nan 0.000 0.382 146 T N 1.805 116.354 114.554 -0.008 0.000 2.684 146 T HA 0.074 4.423 4.350 -0.000 0.000 0.267 146 T C 2.182 176.864 174.700 -0.031 0.000 1.036 146 T CA 1.659 63.776 62.100 0.028 0.000 1.148 146 T CB -1.183 67.786 68.868 0.167 0.000 0.863 146 T HN 0.601 nan 8.240 nan 0.000 0.436 147 G N 2.371 111.139 108.800 -0.052 0.000 2.433 147 G HA2 -0.111 3.849 3.960 -0.000 0.000 0.216 147 G HA3 -0.111 3.849 3.960 -0.000 0.000 0.216 147 G C -0.674 174.175 174.900 -0.085 0.000 1.186 147 G CA 0.528 45.561 45.100 -0.111 0.000 0.779 147 G HN 0.396 nan 8.290 nan 0.000 0.543 148 P HA -0.083 nan 4.420 nan 0.000 0.216 148 P C 1.640 178.893 177.300 -0.078 0.000 1.153 148 P CA 1.453 64.531 63.100 -0.037 0.000 0.858 148 P CB -0.012 31.701 31.700 0.022 0.000 0.789 149 E N -0.684 119.483 120.200 -0.055 0.000 2.038 149 E HA -0.175 4.175 4.350 -0.000 0.000 0.195 149 E C 2.069 178.607 176.600 -0.103 0.000 1.000 149 E CA 1.076 57.439 56.400 -0.061 0.000 0.803 149 E CB -0.658 29.029 29.700 -0.022 0.000 0.750 149 E HN 0.223 nan 8.360 nan 0.000 0.448 150 I N 0.732 121.240 120.570 -0.103 0.000 2.163 150 I HA -0.287 3.883 4.170 -0.000 0.000 0.243 150 I C 2.535 178.539 176.117 -0.187 0.000 1.085 150 I CA 0.657 61.885 61.300 -0.120 0.000 1.347 150 I CB -0.223 37.694 38.000 -0.138 0.000 1.044 150 I HN 0.146 nan 8.210 nan 0.000 0.408 151 L N 1.193 122.281 121.223 -0.225 0.000 2.013 151 L HA -0.276 4.064 4.340 -0.000 0.000 0.212 151 L C 2.464 178.928 176.870 -0.677 0.000 1.073 151 L CA 2.072 56.696 54.840 -0.359 0.000 0.753 151 L CB -0.642 41.210 42.059 -0.346 0.000 0.890 151 L HN 0.119 nan 8.230 nan 0.000 0.432 152 K N -1.290 118.757 120.400 -0.589 0.000 2.062 152 K HA -0.146 4.174 4.320 -0.000 0.000 0.205 152 K C 2.096 178.451 176.600 -0.409 0.000 1.051 152 K CA 1.295 57.180 56.287 -0.670 0.000 0.941 152 K CB -0.122 32.178 32.500 -0.334 0.000 0.719 152 K HN 0.467 nan 8.250 nan 0.000 0.440 153 Q N -0.600 119.050 119.800 -0.250 0.000 2.226 153 Q HA -0.067 4.273 4.340 -0.000 0.000 0.204 153 Q C 1.170 177.072 176.000 -0.164 0.000 0.975 153 Q CA 0.917 56.631 55.803 -0.148 0.000 0.866 153 Q CB 0.126 28.816 28.738 -0.081 0.000 0.915 153 Q HN 0.307 nan 8.270 nan 0.000 0.440 154 M N 0.405 119.862 119.600 -0.238 0.000 2.453 154 M HA 0.021 4.501 4.480 -0.000 0.000 0.239 154 M C -0.559 175.611 176.300 -0.215 0.000 1.151 154 M CA 0.453 55.600 55.300 -0.254 0.000 0.989 154 M CB 0.046 32.489 32.600 -0.261 0.000 1.548 154 M HN 0.100 nan 8.290 nan 0.000 0.479 155 D N 0.343 120.594 120.400 -0.247 0.000 2.837 155 D HA -0.257 4.383 4.640 -0.000 0.000 0.230 155 D C -0.508 175.826 176.300 0.057 0.000 1.152 155 D CA 0.617 54.558 54.000 -0.099 0.000 0.736 155 D CB -1.931 38.875 40.800 0.009 0.000 1.084 155 D HN 0.532 nan 8.370 nan 0.000 0.429 156 Y N -2.174 118.084 120.300 -0.071 0.000 4.079 156 Y HA -0.316 4.233 4.550 -0.000 0.000 0.223 156 Y C 0.755 176.823 175.900 0.280 0.000 1.155 156 Y CA 1.139 59.192 58.100 -0.079 0.000 1.805 156 Y CB -2.180 36.134 38.460 -0.244 0.000 1.571 156 Y HN 0.330 nan 8.280 nan 0.000 0.654 157 Q N 0.635 120.604 119.800 0.283 0.000 2.394 157 Q HA 0.722 5.061 4.340 -0.000 0.000 0.261 157 Q C -0.648 175.340 176.000 -0.020 0.000 1.023 157 Q CA -0.363 55.566 55.803 0.211 0.000 0.720 157 Q CB 1.852 30.648 28.738 0.098 0.000 1.241 157 Q HN 0.378 nan 8.270 nan 0.000 0.483 158 I N 0.989 121.429 120.570 -0.216 0.000 2.607 158 I HA 0.226 4.396 4.170 -0.000 0.000 0.290 158 I C 0.071 175.897 176.117 -0.485 0.000 1.129 158 I CA -0.482 60.599 61.300 -0.366 0.000 1.042 158 I CB 2.317 40.117 38.000 -0.334 0.000 1.242 158 I HN 0.485 nan 8.210 nan 0.000 0.421 159 D N 3.894 124.145 120.400 -0.248 0.000 2.324 159 D HA 0.253 4.893 4.640 -0.000 0.000 0.212 159 D C 0.432 176.651 176.300 -0.135 0.000 0.984 159 D CA 0.674 54.563 54.000 -0.185 0.000 0.885 159 D CB 1.118 41.867 40.800 -0.085 0.000 0.996 159 D HN 0.552 nan 8.370 nan 0.000 0.505 160 A N 0.264 123.035 122.820 -0.081 0.000 2.549 160 A HA 0.535 4.854 4.320 -0.000 0.000 0.297 160 A C -1.930 175.695 177.584 0.068 0.000 1.061 160 A CA -0.596 51.432 52.037 -0.015 0.000 0.690 160 A CB 1.680 20.671 19.000 -0.016 0.000 1.287 160 A HN 0.017 nan 8.150 nan 0.000 0.402 161 F N 2.099 122.016 119.950 -0.056 0.000 2.507 161 F HA 0.688 5.215 4.527 -0.000 0.000 0.325 161 F C -1.059 174.725 175.800 -0.027 0.000 1.116 161 F CA -0.696 57.283 58.000 -0.034 0.000 0.930 161 F CB 1.975 40.959 39.000 -0.026 0.000 1.146 161 F HN 0.399 nan 8.300 nan 0.000 0.447 162 V N 5.006 124.437 119.914 -0.804 0.000 2.540 162 V HA 0.922 5.042 4.120 -0.000 0.000 0.302 162 V C -0.726 174.899 176.094 -0.783 0.000 1.035 162 V CA -0.584 61.378 62.300 -0.564 0.000 0.873 162 V CB 1.247 32.891 31.823 -0.298 0.000 0.992 162 V HN 1.057 nan 8.190 nan 0.000 0.428 163 A N 3.035 125.563 122.820 -0.488 0.000 2.513 163 A HA 0.776 5.096 4.320 -0.000 0.000 0.296 163 A C -0.005 177.475 177.584 -0.173 0.000 1.052 163 A CA -0.040 51.788 52.037 -0.349 0.000 0.714 163 A CB 1.275 20.080 19.000 -0.325 0.000 1.279 163 A HN 1.270 nan 8.150 nan 0.000 0.397 164 G N 0.278 108.997 108.800 -0.134 0.000 2.484 164 G HA2 0.463 4.423 3.960 -0.000 0.000 0.235 164 G HA3 0.463 4.423 3.960 -0.000 0.000 0.235 164 G C -0.250 174.607 174.900 -0.071 0.000 1.282 164 G CA 0.002 45.046 45.100 -0.094 0.000 0.857 164 G HN 1.143 nan 8.290 nan 0.000 0.571 165 V N 2.787 122.664 119.914 -0.062 0.000 2.347 165 V HA 0.531 4.651 4.120 -0.000 0.000 0.280 165 V C 1.106 177.181 176.094 -0.032 0.000 1.021 165 V CA 0.458 62.732 62.300 -0.043 0.000 0.847 165 V CB 0.913 32.710 31.823 -0.043 0.000 0.990 165 V HN 0.968 nan 8.190 nan 0.000 0.444 166 G N 3.202 112.001 108.800 -0.002 0.000 2.651 166 G HA2 -0.003 3.957 3.960 -0.000 0.000 0.226 166 G HA3 -0.003 3.957 3.960 -0.000 0.000 0.226 166 G C 1.404 176.373 174.900 0.116 0.000 1.542 166 G CA 0.998 46.123 45.100 0.043 0.000 0.868 166 G HN 0.653 nan 8.290 nan 0.000 0.588 167 T N -2.273 112.329 114.554 0.079 0.000 3.067 167 T HA 0.343 4.693 4.350 -0.000 0.000 0.261 167 T C 1.950 176.708 174.700 0.096 0.000 1.110 167 T CA 1.178 63.347 62.100 0.115 0.000 1.113 167 T CB 0.107 68.917 68.868 -0.097 0.000 0.917 167 T HN 1.659 nan 8.240 nan 0.000 0.499 168 G N 0.318 109.136 108.800 0.030 0.000 2.179 168 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.260 168 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.260 168 G C 1.113 176.002 174.900 -0.019 0.000 0.977 168 G CA 0.126 45.231 45.100 0.009 0.000 0.641 168 G HN 0.909 nan 8.290 nan 0.000 0.533 169 G N -0.189 108.595 108.800 -0.027 0.000 2.418 169 G HA2 -0.008 3.951 3.960 -0.000 0.000 0.217 169 G HA3 -0.008 3.951 3.960 -0.000 0.000 0.217 169 G C 1.659 176.451 174.900 -0.180 0.000 1.158 169 G CA 2.388 47.483 45.100 -0.009 0.000 0.771 169 G HN 0.619 nan 8.290 nan 0.000 0.545 170 T N 0.899 115.169 114.554 -0.474 0.000 2.643 170 T HA -0.080 4.270 4.350 -0.000 0.000 0.264 170 T C 2.288 176.857 174.700 -0.218 0.000 1.045 170 T CA 1.065 62.710 62.100 -0.758 0.000 1.155 170 T CB -0.178 68.408 68.868 -0.470 0.000 0.863 170 T HN 0.205 nan 8.240 nan 0.000 0.420 171 I N 0.675 121.221 120.570 -0.040 0.000 2.394 171 I HA -0.166 4.004 4.170 -0.000 0.000 0.251 171 I C 2.292 178.434 176.117 0.042 0.000 1.136 171 I CA 0.920 62.287 61.300 0.112 0.000 1.425 171 I CB 0.005 38.058 38.000 0.089 0.000 1.079 171 I HN 0.163 nan 8.210 nan 0.000 0.425 172 S N 0.417 116.112 115.700 -0.008 0.000 2.355 172 S HA -0.079 4.391 4.470 -0.000 0.000 0.222 172 S C 1.924 176.513 174.600 -0.019 0.000 1.031 172 S CA 1.245 59.442 58.200 -0.005 0.000 0.993 172 S CB -0.734 62.460 63.200 -0.009 0.000 0.859 172 S HN 0.672 nan 8.310 nan 0.000 0.453 173 G N 1.337 110.118 108.800 -0.033 0.000 2.404 173 G HA2 -0.124 3.836 3.960 -0.000 0.000 0.215 173 G HA3 -0.124 3.836 3.960 -0.000 0.000 0.215 173 G C 1.469 176.332 174.900 -0.062 0.000 1.174 173 G CA 0.907 45.987 45.100 -0.033 0.000 0.780 173 G HN 0.399 nan 8.290 nan 0.000 0.537 174 V N 1.651 121.493 119.914 -0.121 0.000 2.295 174 V HA -0.062 4.058 4.120 -0.000 0.000 0.246 174 V C 3.164 179.133 176.094 -0.208 0.000 1.049 174 V CA 1.988 64.126 62.300 -0.271 0.000 1.024 174 V CB -1.101 30.344 31.823 -0.630 0.000 0.648 174 V HN 0.431 nan 8.190 nan 0.000 0.447 175 G N -0.286 108.454 108.800 -0.100 0.000 2.440 175 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.218 175 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.218 175 G C 1.751 176.664 174.900 0.021 0.000 1.154 175 G CA 0.856 45.956 45.100 -0.000 0.000 0.767 175 G HN 0.424 nan 8.290 nan 0.000 0.552 176 R N -0.410 120.097 120.500 0.011 0.000 2.091 176 R HA -0.047 4.293 4.340 -0.000 0.000 0.238 176 R C 2.698 179.025 176.300 0.046 0.000 1.136 176 R CA 1.312 57.430 56.100 0.030 0.000 0.959 176 R CB -0.485 29.828 30.300 0.021 0.000 0.856 176 R HN 0.327 nan 8.270 nan 0.000 0.437 177 V N 1.286 121.216 119.914 0.027 0.000 2.307 177 V HA -0.206 3.913 4.120 -0.000 0.000 0.245 177 V C 2.286 178.437 176.094 0.095 0.000 1.045 177 V CA 1.608 63.937 62.300 0.047 0.000 1.024 177 V CB -0.395 31.432 31.823 0.007 0.000 0.651 177 V HN 0.284 nan 8.190 nan 0.000 0.449 178 L N -0.598 120.682 121.223 0.095 0.000 2.056 178 L HA -0.116 4.224 4.340 -0.000 0.000 0.207 178 L C 2.677 179.749 176.870 0.336 0.000 1.078 178 L CA 1.287 56.282 54.840 0.259 0.000 0.749 178 L CB -0.679 41.495 42.059 0.192 0.000 0.901 178 L HN 0.248 nan 8.230 nan 0.000 0.433 179 K N 0.442 120.959 120.400 0.195 0.000 2.148 179 K HA -0.056 4.264 4.320 -0.000 0.000 0.204 179 K C 2.106 178.785 176.600 0.131 0.000 1.050 179 K CA 1.245 57.631 56.287 0.166 0.000 0.942 179 K CB -0.626 31.937 32.500 0.105 0.000 0.724 179 K HN 0.360 nan 8.250 nan 0.000 0.446 180 G N 0.497 109.365 108.800 0.113 0.000 2.440 180 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.218 180 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.218 180 G C 1.479 176.418 174.900 0.065 0.000 1.154 180 G CA 0.495 45.644 45.100 0.081 0.000 0.767 180 G HN 0.267 nan 8.290 nan 0.000 0.552 181 F N 0.003 119.906 119.950 -0.078 0.000 2.179 181 F HA 0.268 4.795 4.527 -0.000 0.000 0.292 181 F C 1.991 177.618 175.800 -0.288 0.000 1.089 181 F CA 0.869 58.718 58.000 -0.251 0.000 1.295 181 F CB 0.127 38.853 39.000 -0.456 0.000 1.041 181 F HN 0.095 nan 8.300 nan 0.000 0.487 182 F N 0.003 120.014 119.950 0.101 0.000 2.656 182 F HA 0.352 4.879 4.527 -0.000 0.000 0.291 182 F C 1.810 177.597 175.800 -0.022 0.000 1.122 182 F CA 0.567 58.581 58.000 0.022 0.000 1.427 182 F CB -0.647 38.438 39.000 0.141 0.000 1.125 182 F HN 0.193 nan 8.300 nan 0.000 0.583 183 G N 1.316 110.214 108.800 0.164 0.000 2.583 183 G HA2 -0.405 3.555 3.960 -0.000 0.000 0.292 183 G HA3 -0.405 3.555 3.960 -0.000 0.000 0.292 183 G C 0.775 175.744 174.900 0.116 0.000 1.203 183 G CA 0.582 45.741 45.100 0.099 0.000 0.987 183 G HN 0.390 nan 8.290 nan 0.000 0.554 184 N N 1.819 120.563 118.700 0.074 0.000 2.461 184 N HA 0.191 4.931 4.740 -0.000 0.000 0.188 184 N C 2.069 177.613 175.510 0.056 0.000 1.134 184 N CA 0.587 53.672 53.050 0.058 0.000 0.878 184 N CB -0.127 38.382 38.487 0.036 0.000 0.972 184 N HN 0.707 nan 8.380 nan 0.000 0.456 185 G N 0.318 109.171 108.800 0.089 0.000 2.559 185 G HA2 -0.053 3.907 3.960 -0.000 0.000 0.216 185 G HA3 -0.053 3.907 3.960 -0.000 0.000 0.216 185 G C 0.365 175.250 174.900 -0.027 0.000 1.126 185 G CA 0.416 45.559 45.100 0.072 0.000 0.778 185 G HN 0.146 nan 8.290 nan 0.000 0.543 186 V N 0.260 120.169 119.914 -0.010 0.000 2.735 186 V HA 0.575 4.694 4.120 -0.000 0.000 0.310 186 V C -1.271 174.816 176.094 -0.012 0.000 1.061 186 V CA -1.186 61.049 62.300 -0.109 0.000 0.913 186 V CB 2.194 33.906 31.823 -0.185 0.000 1.005 186 V HN -0.054 nan 8.190 nan 0.000 0.428 187 K N 6.384 126.771 120.400 -0.021 0.000 2.213 187 K HA 0.544 4.864 4.320 -0.000 0.000 0.270 187 K C -0.953 175.673 176.600 0.043 0.000 1.002 187 K CA -0.509 55.784 56.287 0.011 0.000 0.868 187 K CB 1.682 34.180 32.500 -0.004 0.000 1.093 187 K HN 0.466 nan 8.250 nan 0.000 0.454 188 I N 3.829 124.436 120.570 0.063 0.000 2.330 188 I HA 0.251 4.421 4.170 -0.000 0.000 0.289 188 I C -0.102 176.042 176.117 0.044 0.000 1.001 188 I CA -0.922 60.438 61.300 0.101 0.000 1.193 188 I CB 1.236 39.313 38.000 0.128 0.000 1.345 188 I HN 0.094 nan 8.210 nan 0.000 0.461 189 V N 5.769 125.684 119.914 0.002 0.000 2.444 189 V HA 0.628 4.748 4.120 -0.000 0.000 0.294 189 V C 0.492 176.543 176.094 -0.072 0.000 1.022 189 V CA -0.764 61.511 62.300 -0.041 0.000 0.850 189 V CB 1.612 33.397 31.823 -0.064 0.000 0.992 189 V HN 0.847 nan 8.190 nan 0.000 0.426 190 A N 4.864 127.654 122.820 -0.050 0.000 2.327 190 A HA 0.818 5.138 4.320 -0.000 0.000 0.283 190 A C -0.437 177.101 177.584 -0.076 0.000 1.127 190 A CA -0.390 51.611 52.037 -0.060 0.000 0.810 190 A CB 1.030 20.009 19.000 -0.036 0.000 1.066 190 A HN 0.702 nan 8.150 nan 0.000 0.492 191 V N 2.533 122.393 119.914 -0.091 0.000 2.555 191 V HA 0.605 4.725 4.120 -0.000 0.000 0.302 191 V C -0.108 175.928 176.094 -0.096 0.000 1.038 191 V CA -0.422 61.822 62.300 -0.093 0.000 0.887 191 V CB 1.393 33.153 31.823 -0.105 0.000 0.991 191 V HN 1.117 nan 8.190 nan 0.000 0.434 192 E N 4.532 124.670 120.200 -0.104 0.000 2.446 192 E HA 0.646 4.996 4.350 -0.000 0.000 0.276 192 E C -3.191 173.312 176.600 -0.162 0.000 0.969 192 E CA -2.538 53.780 56.400 -0.138 0.000 0.800 192 E CB 2.495 32.119 29.700 -0.127 0.000 1.341 192 E HN 0.358 nan 8.360 nan 0.000 0.460 193 P HA 0.101 nan 4.420 nan 0.000 0.276 193 P C 0.144 177.353 177.300 -0.151 0.000 1.230 193 P CA 0.113 63.065 63.100 -0.247 0.000 0.776 193 P CB 1.207 32.584 31.700 -0.539 0.000 0.888 194 A N 4.286 127.052 122.820 -0.091 0.000 1.948 194 A HA -0.248 4.072 4.320 -0.000 0.000 0.220 194 A C 1.668 179.225 177.584 -0.045 0.000 1.177 194 A CA 1.693 53.695 52.037 -0.057 0.000 0.636 194 A CB -0.980 17.996 19.000 -0.039 0.000 0.815 194 A HN 0.536 nan 8.150 nan 0.000 0.449 195 K N -0.867 119.512 120.400 -0.035 0.000 2.432 195 K HA 0.070 4.390 4.320 -0.000 0.000 0.196 195 K C 0.474 177.074 176.600 -0.000 0.000 1.038 195 K CA 0.839 57.127 56.287 0.002 0.000 0.986 195 K CB 0.099 32.634 32.500 0.058 0.000 0.782 195 K HN 0.260 nan 8.250 nan 0.000 0.485 196 S N 1.293 116.955 115.700 -0.063 0.000 2.407 196 S HA 0.187 4.657 4.470 -0.000 0.000 0.166 196 S C -2.686 171.861 174.600 -0.088 0.000 1.445 196 S CA -1.114 57.054 58.200 -0.053 0.000 1.260 196 S CB 0.659 63.845 63.200 -0.023 0.000 1.401 196 S HN -0.045 nan 8.310 nan 0.000 0.379 197 P HA 0.158 nan 4.420 nan 0.000 0.214 197 P C 1.296 178.569 177.300 -0.045 0.000 1.807 197 P CA -0.151 62.912 63.100 -0.061 0.000 0.921 197 P CB 0.067 31.739 31.700 -0.047 0.000 1.835 198 V N -1.246 118.639 119.914 -0.049 0.000 2.427 198 V HA -0.206 3.914 4.120 -0.000 0.000 0.248 198 V C 2.094 178.172 176.094 -0.027 0.000 1.051 198 V CA 1.157 63.439 62.300 -0.030 0.000 1.048 198 V CB -1.465 30.341 31.823 -0.028 0.000 0.666 198 V HN 0.068 nan 8.190 nan 0.000 0.456 199 L N 0.904 122.103 121.223 -0.040 0.000 2.131 199 L HA -0.076 4.264 4.340 -0.000 0.000 0.210 199 L C 2.622 179.478 176.870 -0.022 0.000 1.092 199 L CA 1.759 56.582 54.840 -0.029 0.000 0.759 199 L CB -0.707 41.330 42.059 -0.038 0.000 0.903 199 L HN 0.363 nan 8.230 nan 0.000 0.435 200 S N -0.283 115.400 115.700 -0.028 0.000 2.607 200 S HA 0.114 4.584 4.470 -0.000 0.000 0.224 200 S C 1.438 176.028 174.600 -0.016 0.000 0.969 200 S CA 0.746 58.932 58.200 -0.023 0.000 0.927 200 S CB 0.191 63.374 63.200 -0.028 0.000 0.772 200 S HN 0.681 nan 8.310 nan 0.000 0.533 201 G N 0.749 109.541 108.800 -0.013 0.000 2.141 201 G HA2 -0.134 3.826 3.960 -0.000 0.000 0.231 201 G HA3 -0.134 3.826 3.960 -0.000 0.000 0.231 201 G C 0.259 175.155 174.900 -0.007 0.000 0.984 201 G CA -0.293 44.803 45.100 -0.007 0.000 0.660 201 G HN 0.797 nan 8.290 nan 0.000 0.525 202 G N -1.236 107.557 108.800 -0.011 0.000 2.568 202 G HA2 0.596 4.555 3.960 -0.000 0.000 0.293 202 G HA3 0.596 4.555 3.960 -0.000 0.000 0.293 202 G C -0.179 174.718 174.900 -0.005 0.000 1.347 202 G CA -0.415 44.680 45.100 -0.009 0.000 1.039 202 G HN 0.247 nan 8.290 nan 0.000 0.523 203 Q N 0.416 120.215 119.800 -0.002 0.000 2.230 203 Q HA 0.345 4.685 4.340 -0.000 0.000 0.248 203 Q C -2.161 173.844 176.000 0.007 0.000 0.915 203 Q CA -1.790 54.016 55.803 0.005 0.000 0.900 203 Q CB 1.500 30.242 28.738 0.007 0.000 1.229 203 Q HN 0.283 nan 8.270 nan 0.000 0.439 204 P HA 0.317 nan 4.420 nan 0.000 0.272 204 P C -0.429 176.893 177.300 0.037 0.000 1.223 204 P CA -0.081 63.036 63.100 0.028 0.000 0.784 204 P CB 0.732 32.457 31.700 0.042 0.000 0.923 205 G N -0.725 108.112 108.800 0.061 0.000 2.677 205 G HA2 0.422 4.382 3.960 -0.000 0.000 0.291 205 G HA3 0.422 4.382 3.960 -0.000 0.000 0.291 205 G C -1.400 173.563 174.900 0.106 0.000 1.435 205 G CA -0.596 44.542 45.100 0.064 0.000 0.826 205 G HN 0.434 nan 8.290 nan 0.000 0.491 206 K N -0.339 120.100 120.400 0.064 0.000 2.401 206 K HA 0.547 4.867 4.320 -0.000 0.000 0.278 206 K C -0.072 176.583 176.600 0.091 0.000 1.018 206 K CA 0.206 56.514 56.287 0.034 0.000 0.981 206 K CB -0.143 32.358 32.500 0.002 0.000 0.933 206 K HN 1.343 nan 8.250 nan 0.000 0.477 207 H N -0.392 118.685 119.070 0.011 0.000 2.990 207 H HA 0.678 5.234 4.556 -0.000 0.000 0.336 207 H C -0.042 175.311 175.328 0.042 0.000 1.306 207 H CA -0.357 55.701 56.048 0.017 0.000 1.118 207 H CB 1.530 31.299 29.762 0.011 0.000 1.856 207 H HN 0.477 nan 8.280 nan 0.000 0.538 208 A N 0.922 123.836 122.820 0.157 0.000 2.470 208 A HA 0.310 4.630 4.320 -0.000 0.000 0.251 208 A C 0.143 177.897 177.584 0.285 0.000 1.245 208 A CA -0.305 51.829 52.037 0.162 0.000 0.932 208 A CB -0.288 18.816 19.000 0.174 0.000 1.037 208 A HN 0.553 nan 8.150 nan 0.000 0.522 209 I N 2.114 122.930 120.570 0.410 0.000 2.227 209 I HA 0.043 4.213 4.170 -0.000 0.000 0.297 209 I C -0.157 176.096 176.117 0.227 0.000 1.173 209 I CA -0.104 61.355 61.300 0.266 0.000 1.356 209 I CB 0.041 38.152 38.000 0.185 0.000 1.485 209 I HN 0.317 nan 8.210 nan 0.000 0.604 210 Q N 4.393 124.272 119.800 0.131 0.000 2.274 210 Q HA 0.190 4.530 4.340 -0.000 0.000 0.280 210 Q C 1.217 177.297 176.000 0.133 0.000 1.047 210 Q CA 0.737 56.621 55.803 0.135 0.000 0.907 210 Q CB 0.681 29.537 28.738 0.197 0.000 1.171 210 Q HN 0.961 nan 8.270 nan 0.000 0.381 211 G N 2.311 111.187 108.800 0.127 0.000 2.218 211 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.216 211 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.216 211 G C 0.113 175.065 174.900 0.086 0.000 0.994 211 G CA 0.081 45.241 45.100 0.100 0.000 0.637 211 G HN 0.696 nan 8.290 nan 0.000 0.505 212 I N -3.050 117.587 120.570 0.111 0.000 3.206 212 I HA 0.799 4.969 4.170 -0.000 0.000 0.313 212 I C 1.000 177.163 176.117 0.076 0.000 1.103 212 I CA -0.705 60.625 61.300 0.050 0.000 0.985 212 I CB 1.916 39.902 38.000 -0.023 0.000 1.240 212 I HN 1.562 nan 8.210 nan 0.000 0.464 213 G N 1.855 110.619 108.800 -0.060 0.000 2.370 213 G HA2 -0.109 3.851 3.960 -0.000 0.000 0.295 213 G HA3 -0.109 3.851 3.960 -0.000 0.000 0.295 213 G C 0.630 175.550 174.900 0.034 0.000 1.045 213 G CA 0.334 45.371 45.100 -0.105 0.000 1.199 213 G HN 1.399 nan 8.290 nan 0.000 0.513 214 A N -0.054 122.663 122.820 -0.173 0.000 2.067 214 A HA 0.469 4.789 4.320 -0.000 0.000 0.219 214 A C 2.767 180.117 177.584 -0.390 0.000 1.158 214 A CA 2.111 53.934 52.037 -0.357 0.000 0.661 214 A CB -0.260 18.242 19.000 -0.829 0.000 0.801 214 A HN 2.740 nan 8.150 nan 0.000 0.452 215 G N -2.696 105.927 108.800 -0.295 0.000 2.176 215 G HA2 -0.138 3.822 3.960 -0.000 0.000 0.232 215 G HA3 -0.138 3.822 3.960 -0.000 0.000 0.232 215 G C 0.063 174.968 174.900 0.009 0.000 0.986 215 G CA 0.277 45.332 45.100 -0.075 0.000 0.643 215 G HN 1.512 nan 8.290 nan 0.000 0.522 216 F N -2.115 117.790 119.950 -0.075 0.000 2.741 216 F HA 0.755 5.282 4.527 -0.000 0.000 0.313 216 F C -0.492 175.265 175.800 -0.073 0.000 1.153 216 F CA -1.913 56.036 58.000 -0.086 0.000 0.931 216 F CB 1.050 39.970 39.000 -0.133 0.000 1.335 216 F HN 0.131 nan 8.300 nan 0.000 0.460 217 V N 2.557 122.591 119.914 0.201 0.000 2.368 217 V HA 0.373 4.493 4.120 -0.000 0.000 0.266 217 V C -2.141 174.100 176.094 0.247 0.000 1.045 217 V CA -1.512 60.860 62.300 0.120 0.000 0.899 217 V CB 0.442 32.315 31.823 0.083 0.000 1.006 217 V HN 0.559 nan 8.190 nan 0.000 0.470 218 P HA 0.172 nan 4.420 nan 0.000 0.268 218 P C 0.512 177.934 177.300 0.204 0.000 1.205 218 P CA -0.367 62.928 63.100 0.325 0.000 0.771 218 P CB 0.815 32.731 31.700 0.360 0.000 0.858 219 K N 2.482 122.995 120.400 0.188 0.000 2.152 219 K HA -0.118 4.202 4.320 -0.000 0.000 0.206 219 K C 1.609 178.262 176.600 0.088 0.000 1.048 219 K CA 1.305 57.659 56.287 0.111 0.000 0.933 219 K CB -0.904 31.649 32.500 0.089 0.000 0.721 219 K HN 0.588 nan 8.250 nan 0.000 0.447 220 I N -1.516 119.115 120.570 0.102 0.000 2.928 220 I HA 0.011 4.181 4.170 -0.000 0.000 0.266 220 I C 0.449 176.590 176.117 0.040 0.000 1.234 220 I CA -0.213 61.116 61.300 0.049 0.000 1.483 220 I CB -0.264 37.751 38.000 0.025 0.000 1.097 220 I HN -0.120 nan 8.210 nan 0.000 0.455 221 L N 3.116 124.376 121.223 0.062 0.000 2.562 221 L HA 0.104 4.444 4.340 -0.000 0.000 0.271 221 L C -0.134 176.755 176.870 0.032 0.000 1.167 221 L CA 0.717 55.583 54.840 0.043 0.000 0.917 221 L CB -0.175 41.913 42.059 0.048 0.000 1.187 221 L HN 0.154 nan 8.230 nan 0.000 0.482 222 D N 4.882 125.295 120.400 0.023 0.000 2.441 222 D HA 0.152 4.792 4.640 -0.000 0.000 0.221 222 D C 0.956 177.272 176.300 0.026 0.000 1.156 222 D CA -0.097 53.916 54.000 0.023 0.000 0.896 222 D CB 0.547 41.359 40.800 0.020 0.000 1.028 222 D HN 0.587 nan 8.370 nan 0.000 0.509 223 R N 1.209 121.724 120.500 0.025 0.000 2.189 223 R HA -0.071 4.269 4.340 -0.000 0.000 0.218 223 R C 2.070 178.385 176.300 0.025 0.000 1.074 223 R CA 0.816 56.930 56.100 0.023 0.000 0.991 223 R CB -0.001 30.311 30.300 0.020 0.000 0.883 223 R HN 0.394 nan 8.270 nan 0.000 0.457 224 S N 0.921 116.637 115.700 0.026 0.000 2.440 224 S HA -0.104 4.366 4.470 -0.000 0.000 0.238 224 S C 2.025 176.644 174.600 0.033 0.000 1.010 224 S CA 1.239 59.455 58.200 0.028 0.000 0.972 224 S CB -0.393 62.824 63.200 0.028 0.000 0.774 224 S HN 0.284 nan 8.310 nan 0.000 0.501 225 V N -1.520 118.416 119.914 0.036 0.000 3.649 225 V HA 0.488 4.608 4.120 -0.000 0.000 0.275 225 V C 0.523 176.647 176.094 0.051 0.000 1.281 225 V CA -0.336 61.992 62.300 0.046 0.000 1.143 225 V CB -0.859 30.993 31.823 0.048 0.000 0.892 225 V HN 0.466 nan 8.190 nan 0.000 0.441 226 I N 1.555 122.149 120.570 0.040 0.000 2.331 226 I HA 0.361 4.531 4.170 -0.000 0.000 0.292 226 I C 0.670 176.803 176.117 0.027 0.000 0.998 226 I CA -0.286 61.035 61.300 0.036 0.000 1.267 226 I CB 1.506 39.521 38.000 0.025 0.000 1.386 226 I HN 0.083 nan 8.210 nan 0.000 0.476 227 D N 4.492 124.907 120.400 0.025 0.000 2.201 227 D HA 0.008 4.647 4.640 -0.000 0.000 0.209 227 D C 0.472 176.776 176.300 0.006 0.000 0.961 227 D CA 0.980 54.990 54.000 0.017 0.000 0.861 227 D CB 0.677 41.488 40.800 0.018 0.000 0.997 227 D HN 0.744 nan 8.370 nan 0.000 0.486 228 E N -0.742 119.458 120.200 -0.000 0.000 2.447 228 E HA 0.469 4.819 4.350 -0.000 0.000 0.279 228 E C -1.539 175.050 176.600 -0.018 0.000 1.053 228 E CA -0.860 55.534 56.400 -0.009 0.000 0.840 228 E CB 1.933 31.625 29.700 -0.013 0.000 1.409 228 E HN -0.277 nan 8.360 nan 0.000 0.461 229 V N 1.423 121.323 119.914 -0.024 0.000 2.540 229 V HA 0.493 4.613 4.120 -0.000 0.000 0.302 229 V C -0.383 175.688 176.094 -0.039 0.000 1.035 229 V CA -0.601 61.679 62.300 -0.034 0.000 0.873 229 V CB 1.354 33.157 31.823 -0.032 0.000 0.992 229 V HN 0.570 nan 8.190 nan 0.000 0.428 230 I N 3.703 124.243 120.570 -0.050 0.000 2.474 230 I HA 0.492 4.662 4.170 -0.000 0.000 0.294 230 I C 0.408 176.489 176.117 -0.060 0.000 1.005 230 I CA -0.346 60.923 61.300 -0.052 0.000 1.113 230 I CB 2.637 40.605 38.000 -0.055 0.000 1.289 230 I HN 0.761 nan 8.210 nan 0.000 0.436 231 T N 3.043 117.564 114.554 -0.056 0.000 2.928 231 T HA 0.723 5.073 4.350 -0.000 0.000 0.284 231 T C -0.462 174.203 174.700 -0.058 0.000 1.008 231 T CA -0.666 61.396 62.100 -0.063 0.000 1.057 231 T CB 1.879 70.713 68.868 -0.057 0.000 1.018 231 T HN 0.232 nan 8.240 nan 0.000 0.493 232 V N 2.044 121.921 119.914 -0.063 0.000 2.638 232 V HA 0.398 4.517 4.120 -0.000 0.000 0.306 232 V C -0.184 175.888 176.094 -0.038 0.000 1.052 232 V CA -1.016 61.254 62.300 -0.049 0.000 0.885 232 V CB 1.944 33.736 31.823 -0.051 0.000 0.999 232 V HN 0.925 nan 8.190 nan 0.000 0.424 233 E N 2.161 122.347 120.200 -0.023 0.000 2.373 233 E HA 0.132 4.482 4.350 -0.000 0.000 0.263 233 E C 0.266 176.878 176.600 0.020 0.000 1.073 233 E CA -0.289 56.105 56.400 -0.010 0.000 0.894 233 E CB 1.100 30.791 29.700 -0.016 0.000 1.008 233 E HN 0.606 nan 8.360 nan 0.000 0.420 234 D N 1.575 121.996 120.400 0.035 0.000 2.106 234 D HA -0.186 4.454 4.640 -0.000 0.000 0.191 234 D C 1.392 177.748 176.300 0.093 0.000 0.997 234 D CA 1.318 55.369 54.000 0.086 0.000 0.834 234 D CB 0.216 41.029 40.800 0.022 0.000 0.956 234 D HN 0.372 nan 8.370 nan 0.000 0.448 235 E N 0.276 120.475 120.200 -0.002 0.000 2.150 235 E HA -0.155 4.195 4.350 -0.000 0.000 0.193 235 E C 1.978 178.605 176.600 0.044 0.000 0.985 235 E CA 0.576 56.969 56.400 -0.010 0.000 0.814 235 E CB -0.119 29.549 29.700 -0.052 0.000 0.752 235 E HN 0.327 nan 8.360 nan 0.000 0.466 236 E N 1.101 121.316 120.200 0.025 0.000 2.077 236 E HA -0.101 4.249 4.350 -0.000 0.000 0.193 236 E C 1.850 178.466 176.600 0.027 0.000 0.989 236 E CA 1.444 57.848 56.400 0.006 0.000 0.800 236 E CB -0.258 29.431 29.700 -0.018 0.000 0.746 236 E HN 0.147 nan 8.360 nan 0.000 0.452 237 A N -0.468 122.389 122.820 0.061 0.000 1.873 237 A HA -0.145 4.175 4.320 -0.000 0.000 0.215 237 A C 2.115 179.720 177.584 0.034 0.000 1.186 237 A CA 1.527 53.585 52.037 0.035 0.000 0.616 237 A CB -1.052 17.970 19.000 0.037 0.000 0.823 237 A HN 0.409 nan 8.150 nan 0.000 0.442 238 Y N 0.050 120.320 120.300 -0.050 0.000 2.145 238 Y HA -0.183 4.367 4.550 -0.000 0.000 0.286 238 Y C 2.982 178.864 175.900 -0.029 0.000 1.145 238 Y CA 1.679 59.751 58.100 -0.047 0.000 1.148 238 Y CB -0.894 37.547 38.460 -0.033 0.000 0.981 238 Y HN 0.414 nan 8.280 nan 0.000 0.507 239 E N 0.093 120.377 120.200 0.140 0.000 2.097 239 E HA -0.328 4.022 4.350 -0.000 0.000 0.196 239 E C 2.130 178.762 176.600 0.052 0.000 1.000 239 E CA 1.698 58.138 56.400 0.066 0.000 0.804 239 E CB -0.591 29.113 29.700 0.007 0.000 0.740 239 E HN 0.503 nan 8.360 nan 0.000 0.454 240 M N 0.416 120.030 119.600 0.023 0.000 2.200 240 M HA 0.233 4.713 4.480 -0.000 0.000 0.265 240 M C 2.236 178.571 176.300 0.058 0.000 1.066 240 M CA 1.979 57.301 55.300 0.037 0.000 1.127 240 M CB -0.776 31.820 32.600 -0.005 0.000 1.379 240 M HN 0.327 nan 8.290 nan 0.000 0.420 241 A N 0.294 123.108 122.820 -0.011 0.000 1.908 241 A HA -0.206 4.114 4.320 -0.000 0.000 0.218 241 A C 2.288 179.871 177.584 -0.002 0.000 1.181 241 A CA 1.972 53.978 52.037 -0.052 0.000 0.627 241 A CB -0.679 18.217 19.000 -0.173 0.000 0.818 241 A HN 0.589 nan 8.150 nan 0.000 0.445 242 R N -2.489 118.034 120.500 0.037 0.000 2.096 242 R HA -0.137 4.203 4.340 -0.000 0.000 0.235 242 R C 2.123 178.487 176.300 0.107 0.000 1.127 242 R CA 1.607 57.747 56.100 0.066 0.000 0.968 242 R CB -0.462 29.891 30.300 0.088 0.000 0.861 242 R HN 0.657 nan 8.270 nan 0.000 0.440 243 Y N 1.370 121.660 120.300 -0.016 0.000 2.242 243 Y HA -0.127 4.423 4.550 -0.000 0.000 0.291 243 Y C 1.985 177.872 175.900 -0.021 0.000 1.137 243 Y CA 1.204 59.294 58.100 -0.016 0.000 1.181 243 Y CB -0.179 38.271 38.460 -0.018 0.000 0.989 243 Y HN -0.054 nan 8.280 nan 0.000 0.527 244 L N -0.937 120.326 121.223 0.065 0.000 2.046 244 L HA -0.246 4.094 4.340 -0.000 0.000 0.208 244 L C 2.687 179.522 176.870 -0.057 0.000 1.077 244 L CA 1.290 56.121 54.840 -0.016 0.000 0.747 244 L CB -0.848 41.215 42.059 0.006 0.000 0.896 244 L HN 0.254 nan 8.230 nan 0.000 0.432 245 A N -0.489 122.311 122.820 -0.035 0.000 1.898 245 A HA -0.191 4.129 4.320 -0.000 0.000 0.216 245 A C 2.515 180.059 177.584 -0.066 0.000 1.181 245 A CA 1.828 53.844 52.037 -0.035 0.000 0.620 245 A CB -0.399 18.595 19.000 -0.010 0.000 0.819 245 A HN 0.202 nan 8.150 nan 0.000 0.442 246 K N -0.483 119.862 120.400 -0.093 0.000 2.062 246 K HA 0.011 4.330 4.320 -0.000 0.000 0.205 246 K C 2.105 178.588 176.600 -0.195 0.000 1.051 246 K CA 1.512 57.724 56.287 -0.124 0.000 0.941 246 K CB -0.233 32.199 32.500 -0.113 0.000 0.719 246 K HN 0.533 nan 8.250 nan 0.000 0.440 247 K N -0.191 120.019 120.400 -0.316 0.000 2.244 247 K HA 0.158 4.477 4.320 -0.000 0.000 0.200 247 K C 1.707 178.185 176.600 -0.203 0.000 1.052 247 K CA 0.750 56.831 56.287 -0.343 0.000 0.980 247 K CB 0.382 32.499 32.500 -0.638 0.000 0.838 247 K HN 0.192 nan 8.250 nan 0.000 0.481 248 E N -0.311 119.791 120.200 -0.164 0.000 2.489 248 E HA 0.087 4.437 4.350 -0.000 0.000 0.204 248 E C 0.610 177.168 176.600 -0.069 0.000 1.006 248 E CA 0.313 56.653 56.400 -0.100 0.000 0.936 248 E CB 0.747 30.399 29.700 -0.081 0.000 1.002 248 E HN 0.401 nan 8.360 nan 0.000 0.488 249 G N 2.084 110.843 108.800 -0.069 0.000 2.198 249 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.260 249 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.260 249 G C 0.109 174.993 174.900 -0.026 0.000 1.025 249 G CA 0.338 45.413 45.100 -0.043 0.000 0.769 249 G HN 0.193 nan 8.290 nan 0.000 0.507 250 L N 0.219 121.427 121.223 -0.026 0.000 2.265 250 L HA 0.484 4.824 4.340 -0.000 0.000 0.289 250 L C 0.759 177.632 176.870 0.006 0.000 1.033 250 L CA -0.811 54.025 54.840 -0.008 0.000 0.814 250 L CB 1.381 43.434 42.059 -0.010 0.000 1.203 250 L HN 0.037 nan 8.230 nan 0.000 0.423 251 L N 5.897 127.136 121.223 0.026 0.000 2.375 251 L HA 0.293 4.633 4.340 -0.000 0.000 0.276 251 L C 0.009 176.926 176.870 0.078 0.000 1.162 251 L CA -0.428 54.443 54.840 0.051 0.000 0.991 251 L CB 0.288 42.389 42.059 0.070 0.000 1.315 251 L HN 0.414 nan 8.230 nan 0.000 0.431 252 V N -0.547 119.389 119.914 0.036 0.000 2.960 252 V HA 0.923 5.043 4.120 -0.000 0.000 0.315 252 V C 0.511 176.571 176.094 -0.057 0.000 1.087 252 V CA -0.579 61.734 62.300 0.021 0.000 0.982 252 V CB 1.485 33.306 31.823 -0.003 0.000 1.039 252 V HN 0.450 nan 8.190 nan 0.000 0.437 253 G N 0.227 108.966 108.800 -0.103 0.000 2.525 253 G HA2 0.455 4.415 3.960 -0.000 0.000 0.287 253 G HA3 0.455 4.415 3.960 -0.000 0.000 0.287 253 G C 0.549 175.128 174.900 -0.535 0.000 1.350 253 G CA -0.476 44.370 45.100 -0.424 0.000 1.039 253 G HN 0.849 nan 8.290 nan 0.000 0.513 254 I N 0.264 120.295 120.570 -0.898 0.000 2.252 254 I HA -0.181 3.989 4.170 -0.000 0.000 0.245 254 I C 3.041 178.956 176.117 -0.336 0.000 1.102 254 I CA 1.736 62.647 61.300 -0.648 0.000 1.385 254 I CB -0.172 37.350 38.000 -0.795 0.000 1.064 254 I HN 0.525 nan 8.210 nan 0.000 0.414 255 S N -0.042 115.508 115.700 -0.251 0.000 2.423 255 S HA -0.126 4.344 4.470 -0.000 0.000 0.231 255 S C 2.047 176.584 174.600 -0.105 0.000 1.014 255 S CA 1.296 59.423 58.200 -0.121 0.000 0.965 255 S CB -0.489 62.678 63.200 -0.056 0.000 0.785 255 S HN 0.341 nan 8.310 nan 0.000 0.495 256 S N 2.093 117.724 115.700 -0.115 0.000 2.356 256 S HA 0.038 4.507 4.470 -0.000 0.000 0.223 256 S C 2.210 176.761 174.600 -0.082 0.000 1.032 256 S CA 1.123 59.275 58.200 -0.080 0.000 1.005 256 S CB -1.301 61.861 63.200 -0.063 0.000 0.867 256 S HN 0.755 nan 8.310 nan 0.000 0.449 257 G N 1.641 110.375 108.800 -0.111 0.000 2.476 257 G HA2 -0.161 3.799 3.960 -0.000 0.000 0.218 257 G HA3 -0.161 3.799 3.960 -0.000 0.000 0.218 257 G C 1.579 176.439 174.900 -0.068 0.000 1.164 257 G CA 1.106 46.155 45.100 -0.084 0.000 0.768 257 G HN 0.595 nan 8.290 nan 0.000 0.560 258 A N 1.199 123.972 122.820 -0.080 0.000 1.877 258 A HA -0.116 4.204 4.320 -0.000 0.000 0.216 258 A C 2.322 179.862 177.584 -0.073 0.000 1.186 258 A CA 2.047 54.044 52.037 -0.066 0.000 0.620 258 A CB -0.537 18.423 19.000 -0.066 0.000 0.822 258 A HN 0.358 nan 8.150 nan 0.000 0.443 259 N N 0.119 118.770 118.700 -0.083 0.000 2.069 259 N HA -0.129 4.611 4.740 -0.000 0.000 0.191 259 N C 1.657 177.116 175.510 -0.085 0.000 1.031 259 N CA 1.680 54.671 53.050 -0.098 0.000 0.852 259 N CB -0.668 37.755 38.487 -0.106 0.000 1.018 259 N HN 0.248 nan 8.380 nan 0.000 0.423 260 V N 1.298 121.175 119.914 -0.062 0.000 2.427 260 V HA -0.140 3.980 4.120 -0.000 0.000 0.248 260 V C 2.343 178.412 176.094 -0.041 0.000 1.051 260 V CA 1.593 63.867 62.300 -0.043 0.000 1.048 260 V CB -0.964 30.846 31.823 -0.020 0.000 0.666 260 V HN 0.296 nan 8.190 nan 0.000 0.456 261 A N 0.231 123.024 122.820 -0.046 0.000 1.883 261 A HA -0.176 4.144 4.320 -0.000 0.000 0.217 261 A C 2.444 179.996 177.584 -0.053 0.000 1.186 261 A CA 2.294 54.302 52.037 -0.049 0.000 0.624 261 A CB -0.841 18.130 19.000 -0.048 0.000 0.822 261 A HN 0.567 nan 8.150 nan 0.000 0.444 262 A N -0.237 122.546 122.820 -0.062 0.000 1.877 262 A HA 0.162 4.482 4.320 -0.000 0.000 0.216 262 A C 2.532 180.076 177.584 -0.066 0.000 1.186 262 A CA 2.178 54.175 52.037 -0.068 0.000 0.620 262 A CB -1.103 17.846 19.000 -0.084 0.000 0.822 262 A HN 1.132 nan 8.150 nan 0.000 0.443 263 A N -0.534 122.243 122.820 -0.071 0.000 1.940 263 A HA -0.077 4.243 4.320 -0.000 0.000 0.219 263 A C 2.138 179.701 177.584 -0.035 0.000 1.176 263 A CA 1.789 53.791 52.037 -0.058 0.000 0.631 263 A CB -0.635 18.332 19.000 -0.055 0.000 0.814 263 A HN 0.690 nan 8.150 nan 0.000 0.446 264 L N 0.035 121.237 121.223 -0.034 0.000 2.012 264 L HA -0.180 4.160 4.340 -0.000 0.000 0.210 264 L C 2.283 179.136 176.870 -0.029 0.000 1.073 264 L CA 2.317 57.141 54.840 -0.027 0.000 0.748 264 L CB -0.465 41.575 42.059 -0.032 0.000 0.891 264 L HN 0.353 nan 8.230 nan 0.000 0.431 265 K N -1.125 119.254 120.400 -0.036 0.000 2.057 265 K HA -0.134 4.186 4.320 -0.000 0.000 0.207 265 K C 1.967 178.550 176.600 -0.028 0.000 1.049 265 K CA 1.611 57.878 56.287 -0.033 0.000 0.931 265 K CB -0.527 31.950 32.500 -0.038 0.000 0.714 265 K HN 0.275 nan 8.250 nan 0.000 0.440 266 V N 1.671 121.566 119.914 -0.032 0.000 2.295 266 V HA -0.261 3.858 4.120 -0.000 0.000 0.246 266 V C 2.466 178.551 176.094 -0.015 0.000 1.049 266 V CA 2.110 64.393 62.300 -0.027 0.000 1.024 266 V CB -0.739 31.062 31.823 -0.036 0.000 0.648 266 V HN 0.370 nan 8.190 nan 0.000 0.447 267 A N -1.048 121.766 122.820 -0.010 0.000 1.933 267 A HA -0.273 4.047 4.320 -0.000 0.000 0.218 267 A C 2.148 179.731 177.584 -0.001 0.000 1.175 267 A CA 1.802 53.840 52.037 0.003 0.000 0.628 267 A CB -0.473 18.533 19.000 0.011 0.000 0.814 267 A HN 0.637 nan 8.150 nan 0.000 0.444 268 Q N -0.964 118.832 119.800 -0.008 0.000 2.291 268 Q HA -0.093 4.247 4.340 -0.000 0.000 0.205 268 Q C 1.932 177.927 176.000 -0.008 0.000 0.970 268 Q CA 1.268 57.066 55.803 -0.009 0.000 0.876 268 Q CB -0.066 28.663 28.738 -0.015 0.000 0.935 268 Q HN 0.450 nan 8.270 nan 0.000 0.455 269 K N 0.041 120.435 120.400 -0.009 0.000 2.486 269 K HA 0.038 4.358 4.320 -0.000 0.000 0.194 269 K C 0.363 176.960 176.600 -0.005 0.000 1.033 269 K CA 0.380 56.661 56.287 -0.009 0.000 1.004 269 K CB -0.323 32.169 32.500 -0.012 0.000 0.798 269 K HN 0.203 nan 8.250 nan 0.000 0.495 270 L N -4.797 116.425 121.223 -0.002 0.000 2.218 270 L HA 0.761 5.101 4.340 -0.000 0.000 0.243 270 L C 0.837 177.711 176.870 0.006 0.000 1.132 270 L CA -0.978 53.863 54.840 0.001 0.000 1.052 270 L CB -0.194 41.865 42.059 -0.000 0.000 1.599 270 L HN -0.111 nan 8.230 nan 0.000 0.468 271 G N -0.453 108.353 108.800 0.009 0.000 2.630 271 G HA2 0.379 4.339 3.960 -0.000 0.000 0.236 271 G HA3 0.379 4.339 3.960 -0.000 0.000 0.236 271 G C -1.637 173.274 174.900 0.019 0.000 1.248 271 G CA -0.339 44.770 45.100 0.014 0.000 0.844 271 G HN 0.677 nan 8.290 nan 0.000 0.588 272 P HA 0.037 nan 4.420 nan 0.000 0.222 272 P C 0.905 178.225 177.300 0.034 0.000 1.147 272 P CA 1.821 64.934 63.100 0.022 0.000 0.790 272 P CB 0.102 31.812 31.700 0.018 0.000 0.780 273 D N -0.941 119.482 120.400 0.038 0.000 2.424 273 D HA 0.474 5.114 4.640 -0.000 0.000 0.220 273 D C 0.843 177.181 176.300 0.063 0.000 1.150 273 D CA -0.111 53.921 54.000 0.054 0.000 0.831 273 D CB -0.088 40.740 40.800 0.047 0.000 0.981 273 D HN 0.278 nan 8.370 nan 0.000 0.500 274 A N 0.337 123.190 122.820 0.056 0.000 2.445 274 A HA 0.624 4.944 4.320 -0.000 0.000 0.242 274 A C 0.496 178.143 177.584 0.104 0.000 1.075 274 A CA -0.091 51.977 52.037 0.052 0.000 0.777 274 A CB 0.260 19.281 19.000 0.035 0.000 1.013 274 A HN 0.440 nan 8.150 nan 0.000 0.493 275 R N 1.147 121.690 120.500 0.072 0.000 2.371 275 R HA 0.486 4.826 4.340 -0.000 0.000 0.312 275 R C -1.608 174.725 176.300 0.055 0.000 0.980 275 R CA -0.379 55.783 56.100 0.104 0.000 0.867 275 R CB 1.817 32.051 30.300 -0.110 0.000 1.163 275 R HN 0.425 nan 8.270 nan 0.000 0.492 276 V N 4.282 124.307 119.914 0.184 0.000 2.409 276 V HA 0.363 4.483 4.120 -0.000 0.000 0.291 276 V C -0.087 176.120 176.094 0.188 0.000 1.020 276 V CA -0.836 61.535 62.300 0.117 0.000 0.848 276 V CB 1.900 33.767 31.823 0.073 0.000 0.990 276 V HN 0.401 nan 8.190 nan 0.000 0.430 277 V N 4.122 124.116 119.914 0.134 0.000 2.483 277 V HA 0.704 4.824 4.120 -0.000 0.000 0.295 277 V C 0.254 176.384 176.094 0.061 0.000 1.035 277 V CA -0.055 62.359 62.300 0.190 0.000 0.896 277 V CB 1.739 33.714 31.823 0.253 0.000 0.986 277 V HN 0.956 nan 8.190 nan 0.000 0.447 278 T N 3.126 117.702 114.554 0.037 0.000 2.716 278 T HA 0.726 5.076 4.350 -0.000 0.000 0.286 278 T C -1.369 173.343 174.700 0.020 0.000 1.052 278 T CA -0.330 61.696 62.100 -0.123 0.000 1.024 278 T CB 2.010 70.777 68.868 -0.168 0.000 1.349 278 T HN 0.352 nan 8.240 nan 0.000 0.525 279 V N 1.534 121.431 119.914 -0.028 0.000 2.555 279 V HA 0.797 4.916 4.120 -0.000 0.000 0.302 279 V C -0.001 176.098 176.094 0.007 0.000 1.038 279 V CA -0.940 61.384 62.300 0.040 0.000 0.887 279 V CB 1.429 33.294 31.823 0.071 0.000 0.991 279 V HN 1.057 nan 8.190 nan 0.000 0.434 280 A N 5.613 128.451 122.820 0.030 0.000 2.444 280 A HA 0.657 4.977 4.320 -0.000 0.000 0.332 280 A C -1.832 175.776 177.584 0.041 0.000 1.430 280 A CA -1.421 50.628 52.037 0.020 0.000 0.975 280 A CB 0.593 19.608 19.000 0.025 0.000 1.147 280 A HN 0.665 nan 8.150 nan 0.000 0.524 281 P HA -0.096 nan 4.420 nan 0.000 0.219 281 P C 0.060 177.411 177.300 0.085 0.000 1.146 281 P CA 1.961 65.095 63.100 0.057 0.000 0.808 281 P CB 0.177 31.902 31.700 0.042 0.000 0.779 282 D N -3.627 116.830 120.400 0.095 0.000 2.970 282 D HA 0.146 4.786 4.640 -0.000 0.000 0.344 282 D C -0.799 175.606 176.300 0.174 0.000 1.365 282 D CA -0.771 53.317 54.000 0.146 0.000 0.910 282 D CB 0.024 40.903 40.800 0.131 0.000 1.445 282 D HN 0.190 nan 8.370 nan 0.000 0.532 283 H N -2.744 116.404 119.070 0.129 0.000 2.616 283 H HA 0.811 5.366 4.556 -0.000 0.000 0.353 283 H C 0.671 176.111 175.328 0.186 0.000 1.170 283 H CA -0.522 55.592 56.048 0.110 0.000 1.212 283 H CB 1.876 31.678 29.762 0.067 0.000 1.653 283 H HN 0.454 nan 8.280 nan 0.000 0.537 284 A N 1.137 124.069 122.820 0.188 0.000 2.015 284 A HA -0.129 4.190 4.320 -0.000 0.000 0.219 284 A C 1.723 179.400 177.584 0.155 0.000 1.163 284 A CA 1.417 53.543 52.037 0.148 0.000 0.646 284 A CB -0.739 18.316 19.000 0.091 0.000 0.806 284 A HN 0.906 nan 8.150 nan 0.000 0.448 285 E N -0.902 119.415 120.200 0.196 0.000 2.418 285 E HA -0.074 4.275 4.350 -0.000 0.000 0.197 285 E C 1.802 178.376 176.600 -0.043 0.000 1.026 285 E CA 0.184 56.673 56.400 0.149 0.000 0.862 285 E CB -0.052 29.816 29.700 0.279 0.000 0.799 285 E HN 0.541 nan 8.360 nan 0.000 0.518 286 R N -0.284 119.991 120.500 -0.374 0.000 2.328 286 R HA -0.045 4.295 4.340 -0.000 0.000 0.200 286 R C 0.104 175.987 176.300 -0.695 0.000 0.983 286 R CA 0.681 56.450 56.100 -0.551 0.000 1.062 286 R CB 0.260 30.073 30.300 -0.812 0.000 0.956 286 R HN 0.181 nan 8.270 nan 0.000 0.479 287 Y N -1.857 118.373 120.300 -0.115 0.000 2.825 287 Y HA 0.168 4.717 4.550 -0.000 0.000 0.259 287 Y C 0.900 176.779 175.900 -0.034 0.000 1.113 287 Y CA -0.466 57.587 58.100 -0.078 0.000 1.241 287 Y CB 0.498 38.889 38.460 -0.115 0.000 1.331 287 Y HN -0.073 nan 8.280 nan 0.000 0.570 288 L N -0.047 121.225 121.223 0.080 0.000 2.187 288 L HA -0.220 4.120 4.340 -0.000 0.000 0.213 288 L C 2.373 179.284 176.870 0.067 0.000 1.100 288 L CA 1.826 56.709 54.840 0.072 0.000 0.765 288 L CB -0.504 41.585 42.059 0.050 0.000 0.904 288 L HN 0.361 nan 8.230 nan 0.000 0.437 289 S N 0.510 116.243 115.700 0.054 0.000 2.419 289 S HA -0.145 4.325 4.470 -0.000 0.000 0.233 289 S C 1.674 176.322 174.600 0.080 0.000 1.016 289 S CA 1.351 59.582 58.200 0.051 0.000 0.974 289 S CB -0.386 62.832 63.200 0.029 0.000 0.786 289 S HN 0.692 nan 8.310 nan 0.000 0.492 290 I N -3.301 117.342 120.570 0.122 0.000 4.624 290 I HA 0.486 4.656 4.170 -0.000 0.000 0.327 290 I C 0.446 176.697 176.117 0.222 0.000 1.295 290 I CA -0.622 60.780 61.300 0.170 0.000 1.267 290 I CB 0.089 38.218 38.000 0.215 0.000 1.249 290 I HN 0.155 nan 8.210 nan 0.000 0.440 291 L N 0.000 121.323 121.223 0.167 0.000 2.949 291 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 291 L CA 0.000 54.917 54.840 0.128 0.000 0.813 291 L CB 0.000 42.056 42.059 -0.005 0.000 0.961 291 L HN 0.000 nan 8.230 nan 0.000 0.502