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 2ifu_1_C DATA FIRST_RESID 4 DATA SEQUENCE KISEAHEHIA KAEKYLKTSF XKWKPDYDSA ASEYAKAAVA FKNAKQLEQA DATA SEQUENCE KDAYLQEAEA HANNRSLFHA AKAFEQAGXX LKDLQRXPEA VQYIEKASVX DATA SEQUENCE YVENGTPDTA AXALDRAGKL XEPLDLSKAV HLYQQAAAVF ENEERLRQAA DATA SEQUENCE ELIGKASRLL VRQQKFDEAA ASLQKEKSXY KEXENYPTCY KKCIAQVLVQ DATA SEQUENCE LHRADYVAAQ KCVRESYSIP GFSGSEDCAA LEDLLQAYDE QDEEQLLRVC DATA SEQUENCE RSPLVTYXDN DYAKLAISLK VP VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 4 K HA 0.000 nan 4.320 nan 0.000 0.191 4 K C 0.000 176.574 176.600 -0.043 0.000 0.988 4 K CA 0.000 56.276 56.287 -0.017 0.000 0.838 4 K CB 0.000 32.499 32.500 -0.001 0.000 1.064 5 I N 1.976 122.552 120.570 0.009 0.000 2.226 5 I HA -0.205 3.966 4.170 0.002 0.000 0.245 5 I C 2.476 178.644 176.117 0.086 0.000 1.100 5 I CA 1.737 63.074 61.300 0.061 0.000 1.374 5 I CB -0.274 37.823 38.000 0.161 0.000 1.057 5 I HN 0.181 nan 8.210 nan 0.000 0.413 6 S N 0.276 115.998 115.700 0.037 0.000 2.370 6 S HA -0.258 4.213 4.470 0.002 0.000 0.226 6 S C 2.000 176.579 174.600 -0.036 0.000 1.033 6 S CA 1.837 60.041 58.200 0.007 0.000 1.011 6 S CB -0.291 62.895 63.200 -0.024 0.000 0.852 6 S HN 0.502 nan 8.310 nan 0.000 0.457 7 E N 0.621 120.774 120.200 -0.078 0.000 2.106 7 E HA -0.049 4.302 4.350 0.002 0.000 0.192 7 E C 2.449 178.946 176.600 -0.172 0.000 0.984 7 E CA 0.914 57.228 56.400 -0.143 0.000 0.806 7 E CB -0.333 29.322 29.700 -0.074 0.000 0.750 7 E HN 0.647 nan 8.360 nan 0.000 0.458 8 A N 1.106 123.786 122.820 -0.232 0.000 1.883 8 A HA -0.234 4.087 4.320 0.002 0.000 0.217 8 A C 1.726 179.083 177.584 -0.380 0.000 1.186 8 A CA 1.829 53.556 52.037 -0.516 0.000 0.624 8 A CB -0.862 17.296 19.000 -1.404 0.000 0.822 8 A HN 0.252 nan 8.150 nan 0.000 0.444 9 H N -0.468 118.473 119.070 -0.214 0.000 2.421 9 H HA -0.051 4.506 4.556 0.002 0.000 0.298 9 H C 2.066 177.341 175.328 -0.089 0.000 1.087 9 H CA 1.651 57.661 56.048 -0.063 0.000 1.330 9 H CB -0.036 29.717 29.762 -0.014 0.000 1.388 9 H HN 0.652 nan 8.280 nan 0.000 0.526 10 E N -0.448 119.716 120.200 -0.060 0.000 2.110 10 E HA -0.179 4.172 4.350 0.002 0.000 0.193 10 E C 1.731 178.209 176.600 -0.204 0.000 0.988 10 E CA 0.897 57.197 56.400 -0.167 0.000 0.804 10 E CB 0.061 29.593 29.700 -0.281 0.000 0.745 10 E HN 0.632 nan 8.360 nan 0.000 0.458 11 H N 0.184 119.187 119.070 -0.112 0.000 2.363 11 H HA -0.066 4.491 4.556 0.002 0.000 0.301 11 H C 2.235 177.469 175.328 -0.157 0.000 1.074 11 H CA 0.862 56.830 56.048 -0.134 0.000 1.354 11 H CB -0.019 29.649 29.762 -0.156 0.000 1.397 11 H HN 0.140 nan 8.280 nan 0.000 0.516 12 I N 0.999 121.568 120.570 -0.002 0.000 2.163 12 I HA -0.235 3.936 4.170 0.002 0.000 0.243 12 I C 2.752 178.843 176.117 -0.043 0.000 1.085 12 I CA 1.185 62.483 61.300 -0.002 0.000 1.347 12 I CB -1.356 36.698 38.000 0.090 0.000 1.044 12 I HN 0.112 nan 8.210 nan 0.000 0.408 13 A N 0.650 123.455 122.820 -0.026 0.000 1.908 13 A HA -0.250 4.071 4.320 0.002 0.000 0.218 13 A C 2.436 179.954 177.584 -0.110 0.000 1.181 13 A CA 1.897 53.905 52.037 -0.049 0.000 0.627 13 A CB -0.568 18.406 19.000 -0.043 0.000 0.818 13 A HN 0.360 nan 8.150 nan 0.000 0.445 14 K N -0.658 119.668 120.400 -0.125 0.000 2.025 14 K HA -0.023 4.298 4.320 0.002 0.000 0.207 14 K C 2.365 178.874 176.600 -0.152 0.000 1.049 14 K CA 0.986 57.169 56.287 -0.172 0.000 0.933 14 K CB -0.333 32.124 32.500 -0.071 0.000 0.714 14 K HN 0.435 nan 8.250 nan 0.000 0.438 15 A N 1.581 124.299 122.820 -0.169 0.000 1.873 15 A HA -0.280 4.041 4.320 0.002 0.000 0.218 15 A C 1.908 179.380 177.584 -0.186 0.000 1.193 15 A CA 1.968 53.796 52.037 -0.348 0.000 0.629 15 A CB -0.608 17.689 19.000 -1.171 0.000 0.826 15 A HN 0.362 nan 8.150 nan 0.000 0.447 16 E N -0.931 119.192 120.200 -0.128 0.000 2.153 16 E HA -0.187 4.164 4.350 0.002 0.000 0.194 16 E C 2.104 178.668 176.600 -0.061 0.000 0.988 16 E CA 1.300 57.684 56.400 -0.028 0.000 0.811 16 E CB -0.078 29.625 29.700 0.004 0.000 0.746 16 E HN 0.643 nan 8.360 nan 0.000 0.466 17 K N -0.280 120.036 120.400 -0.140 0.000 2.103 17 K HA -0.131 4.190 4.320 0.002 0.000 0.204 17 K C 1.684 178.160 176.600 -0.206 0.000 1.052 17 K CA 0.910 57.073 56.287 -0.206 0.000 0.945 17 K CB 0.026 32.338 32.500 -0.313 0.000 0.722 17 K HN 0.097 nan 8.250 nan 0.000 0.443 18 Y N 0.928 121.153 120.300 -0.125 0.000 2.274 18 Y HA -0.138 4.412 4.550 0.001 0.000 0.290 18 Y C 1.817 177.627 175.900 -0.150 0.000 1.145 18 Y CA 0.985 59.002 58.100 -0.138 0.000 1.203 18 Y CB -0.105 38.268 38.460 -0.145 0.000 0.984 18 Y HN 0.014 nan 8.280 nan 0.000 0.533 19 L N -0.580 120.661 121.223 0.031 0.000 2.313 19 L HA -0.070 4.270 4.340 0.002 0.000 0.214 19 L C 1.111 177.946 176.870 -0.059 0.000 1.119 19 L CA 0.469 55.295 54.840 -0.023 0.000 0.809 19 L CB -0.318 41.782 42.059 0.067 0.000 0.933 19 L HN -0.067 nan 8.230 nan 0.000 0.449 20 K N 0.622 120.985 120.400 -0.062 0.000 2.436 20 K HA 0.052 4.373 4.320 0.002 0.000 0.275 20 K C 0.082 176.606 176.600 -0.126 0.000 0.999 20 K CA 0.385 56.619 56.287 -0.089 0.000 0.980 20 K CB 0.731 33.174 32.500 -0.095 0.000 0.919 20 K HN -0.109 nan 8.250 nan 0.000 0.484 21 T N 0.287 114.747 114.554 -0.158 0.000 2.924 21 T HA 0.349 4.700 4.350 0.002 0.000 0.291 21 T C -1.336 173.174 174.700 -0.316 0.000 1.045 21 T CA -0.587 61.398 62.100 -0.191 0.000 1.015 21 T CB 1.417 70.201 68.868 -0.140 0.000 1.103 21 T HN 0.504 nan 8.240 nan 0.000 0.496 22 S N 2.635 118.153 115.700 -0.303 0.000 2.547 22 S HA 0.691 5.162 4.470 0.002 0.000 0.281 22 S C -0.642 173.815 174.600 -0.239 0.000 1.118 22 S CA -0.763 57.214 58.200 -0.371 0.000 0.947 22 S CB 0.354 63.432 63.200 -0.203 0.000 1.053 22 S HN 0.533 nan 8.310 nan 0.000 0.482 26 W N 2.233 123.502 121.300 -0.051 0.000 2.640 26 W HA 0.047 4.709 4.660 0.002 0.000 0.271 26 W C 0.478 176.956 176.519 -0.068 0.000 1.218 26 W CA -0.119 57.192 57.345 -0.057 0.000 1.382 26 W CB -0.208 29.249 29.460 -0.006 0.000 1.067 26 W HN 0.183 nan 8.180 nan 0.000 0.590 27 K N 2.629 123.198 120.400 0.283 0.000 2.297 27 K HA 0.406 4.727 4.320 0.002 0.000 0.286 27 K C -2.588 173.932 176.600 -0.134 0.000 1.053 27 K CA -1.700 54.683 56.287 0.161 0.000 0.940 27 K CB 0.547 33.214 32.500 0.278 0.000 1.019 27 K HN -0.305 nan 8.250 nan 0.000 0.475 28 P HA -0.062 nan 4.420 nan 0.000 0.268 28 P C -0.811 176.145 177.300 -0.573 0.000 1.208 28 P CA -0.166 62.641 63.100 -0.489 0.000 0.777 28 P CB 0.412 31.682 31.700 -0.716 0.000 0.875 29 D N 1.442 121.642 120.400 -0.333 0.000 2.558 29 D HA 0.027 4.668 4.640 0.002 0.000 0.221 29 D C 0.425 176.599 176.300 -0.209 0.000 1.143 29 D CA -0.068 53.796 54.000 -0.226 0.000 1.010 29 D CB -0.406 40.326 40.800 -0.113 0.000 1.068 29 D HN 0.213 nan 8.370 nan 0.000 0.511 30 Y N 0.860 121.135 120.300 -0.041 0.000 2.181 30 Y HA -0.161 4.389 4.550 0.001 0.000 0.288 30 Y C 2.109 177.938 175.900 -0.118 0.000 1.146 30 Y CA 1.134 59.205 58.100 -0.048 0.000 1.164 30 Y CB -0.430 38.022 38.460 -0.014 0.000 0.982 30 Y HN 0.330 nan 8.280 nan 0.000 0.515 31 D N -0.569 119.846 120.400 0.024 0.000 2.104 31 D HA -0.157 4.484 4.640 0.002 0.000 0.194 31 D C 2.094 178.273 176.300 -0.201 0.000 0.994 31 D CA 1.970 55.926 54.000 -0.072 0.000 0.830 31 D CB -0.116 40.650 40.800 -0.056 0.000 0.959 31 D HN 0.183 nan 8.370 nan 0.000 0.452 32 S N -0.325 115.174 115.700 -0.334 0.000 2.387 32 S HA -0.029 4.441 4.470 0.002 0.000 0.226 32 S C 2.121 176.394 174.600 -0.544 0.000 1.026 32 S CA 0.872 58.700 58.200 -0.621 0.000 0.972 32 S CB -0.422 62.034 63.200 -1.239 0.000 0.814 32 S HN 0.463 nan 8.310 nan 0.000 0.477 33 A N 1.879 124.501 122.820 -0.330 0.000 1.908 33 A HA 0.005 4.326 4.320 0.002 0.000 0.218 33 A C 2.362 179.876 177.584 -0.117 0.000 1.181 33 A CA 1.819 53.770 52.037 -0.144 0.000 0.627 33 A CB -1.136 17.888 19.000 0.040 0.000 0.818 33 A HN 0.521 nan 8.150 nan 0.000 0.445 34 A N -0.904 121.835 122.820 -0.135 0.000 1.877 34 A HA -0.086 4.235 4.320 0.002 0.000 0.216 34 A C 2.463 179.941 177.584 -0.177 0.000 1.186 34 A CA 2.085 53.972 52.037 -0.249 0.000 0.620 34 A CB -0.980 17.551 19.000 -0.782 0.000 0.822 34 A HN 0.443 nan 8.150 nan 0.000 0.443 35 S N -0.519 115.070 115.700 -0.185 0.000 2.370 35 S HA -0.148 4.323 4.470 0.002 0.000 0.226 35 S C 2.010 176.524 174.600 -0.144 0.000 1.033 35 S CA 1.461 59.580 58.200 -0.134 0.000 1.011 35 S CB -0.282 62.827 63.200 -0.152 0.000 0.852 35 S HN 0.577 nan 8.310 nan 0.000 0.457 36 E N 0.196 120.296 120.200 -0.166 0.000 2.072 36 E HA -0.074 4.277 4.350 0.002 0.000 0.191 36 E C 1.865 178.350 176.600 -0.192 0.000 0.985 36 E CA 1.029 57.328 56.400 -0.169 0.000 0.801 36 E CB -0.442 29.194 29.700 -0.106 0.000 0.750 36 E HN 0.584 nan 8.360 nan 0.000 0.452 37 Y N 1.095 121.334 120.300 -0.101 0.000 2.224 37 Y HA -0.148 4.402 4.550 0.001 0.000 0.289 37 Y C 2.414 178.202 175.900 -0.187 0.000 1.146 37 Y CA 0.872 58.902 58.100 -0.118 0.000 1.182 37 Y CB -0.906 37.490 38.460 -0.106 0.000 0.983 37 Y HN 0.028 nan 8.280 nan 0.000 0.524 38 A N 0.062 122.874 122.820 -0.013 0.000 1.908 38 A HA -0.252 4.069 4.320 0.002 0.000 0.218 38 A C 2.211 179.689 177.584 -0.177 0.000 1.181 38 A CA 2.114 54.109 52.037 -0.069 0.000 0.627 38 A CB -0.543 18.468 19.000 0.018 0.000 0.818 38 A HN 0.428 nan 8.150 nan 0.000 0.445 39 K N -0.508 119.737 120.400 -0.259 0.000 2.103 39 K HA 0.092 4.413 4.320 0.002 0.000 0.204 39 K C 2.297 178.645 176.600 -0.420 0.000 1.052 39 K CA 0.876 56.904 56.287 -0.431 0.000 0.945 39 K CB -0.279 31.740 32.500 -0.802 0.000 0.722 39 K HN 0.432 nan 8.250 nan 0.000 0.443 40 A N 1.623 124.256 122.820 -0.311 0.000 1.883 40 A HA -0.178 4.143 4.320 0.002 0.000 0.217 40 A C 2.379 179.852 177.584 -0.185 0.000 1.186 40 A CA 2.006 53.918 52.037 -0.208 0.000 0.624 40 A CB -0.829 18.155 19.000 -0.027 0.000 0.822 40 A HN 0.329 nan 8.150 nan 0.000 0.444 41 A N -0.599 122.095 122.820 -0.210 0.000 1.883 41 A HA -0.046 4.275 4.320 0.002 0.000 0.217 41 A C 2.225 179.673 177.584 -0.226 0.000 1.186 41 A CA 1.914 53.714 52.037 -0.395 0.000 0.624 41 A CB -1.074 17.130 19.000 -1.326 0.000 0.822 41 A HN 0.459 nan 8.150 nan 0.000 0.444 42 V N -0.188 119.615 119.914 -0.186 0.000 2.490 42 V HA -0.245 3.875 4.120 0.002 0.000 0.250 42 V C 2.983 179.057 176.094 -0.032 0.000 1.061 42 V CA 1.923 64.196 62.300 -0.045 0.000 1.064 42 V CB -1.194 30.606 31.823 -0.039 0.000 0.670 42 V HN 0.639 nan 8.190 nan 0.000 0.461 43 A N -0.468 122.292 122.820 -0.099 0.000 1.872 43 A HA -0.121 4.200 4.320 0.002 0.000 0.214 43 A C 2.006 179.549 177.584 -0.069 0.000 1.187 43 A CA 1.481 53.451 52.037 -0.110 0.000 0.614 43 A CB -0.684 18.205 19.000 -0.185 0.000 0.826 43 A HN 0.417 nan 8.150 nan 0.000 0.442 44 F N 0.468 120.396 119.950 -0.036 0.000 2.126 44 F HA -0.151 4.376 4.527 0.001 0.000 0.299 44 F C 2.269 178.069 175.800 -0.000 0.000 1.096 44 F CA 1.729 59.712 58.000 -0.027 0.000 1.255 44 F CB -0.363 38.599 39.000 -0.063 0.000 0.997 44 F HN 0.232 nan 8.300 nan 0.000 0.479 45 K N 0.199 120.718 120.400 0.199 0.000 2.026 45 K HA -0.202 4.119 4.320 0.002 0.000 0.208 45 K C 1.845 178.510 176.600 0.107 0.000 1.048 45 K CA 1.740 58.116 56.287 0.149 0.000 0.929 45 K CB -0.176 32.419 32.500 0.157 0.000 0.713 45 K HN 0.130 nan 8.250 nan 0.000 0.439 46 N N 0.543 119.292 118.700 0.081 0.000 2.309 46 N HA -0.110 4.631 4.740 0.002 0.000 0.182 46 N C 1.228 176.776 175.510 0.062 0.000 1.018 46 N CA 1.211 54.296 53.050 0.059 0.000 0.876 46 N CB -0.193 38.316 38.487 0.038 0.000 0.972 46 N HN 0.283 nan 8.380 nan 0.000 0.434 47 A N 0.662 123.531 122.820 0.081 0.000 2.238 47 A HA 0.048 4.369 4.320 0.002 0.000 0.208 47 A C 0.357 178.000 177.584 0.098 0.000 1.177 47 A CA 0.063 52.153 52.037 0.089 0.000 0.804 47 A CB -0.150 18.918 19.000 0.112 0.000 0.823 47 A HN 0.178 nan 8.150 nan 0.000 0.482 48 K N -0.605 119.852 120.400 0.095 0.000 3.129 48 K HA -0.147 4.173 4.320 0.002 0.000 0.273 48 K C -0.748 175.901 176.600 0.082 0.000 1.123 48 K CA 0.767 57.101 56.287 0.079 0.000 0.800 48 K CB -1.800 30.735 32.500 0.059 0.000 1.238 48 K HN 0.588 nan 8.250 nan 0.000 0.492 49 Q N 0.904 120.774 119.800 0.116 0.000 3.008 49 Q HA 0.252 4.593 4.340 0.002 0.000 0.307 49 Q C 1.571 177.577 176.000 0.010 0.000 1.273 49 Q CA -0.057 55.790 55.803 0.073 0.000 1.091 49 Q CB 0.229 29.056 28.738 0.147 0.000 1.393 49 Q HN 0.386 nan 8.270 nan 0.000 0.521 50 L N -0.336 120.900 121.223 0.022 0.000 2.042 50 L HA -0.254 4.087 4.340 0.002 0.000 0.210 50 L C 2.235 179.092 176.870 -0.021 0.000 1.076 50 L CA 1.570 56.425 54.840 0.026 0.000 0.749 50 L CB -0.143 41.938 42.059 0.036 0.000 0.893 50 L HN 0.448 nan 8.230 nan 0.000 0.432 51 E N 0.196 120.360 120.200 -0.059 0.000 2.077 51 E HA -0.267 4.084 4.350 0.002 0.000 0.193 51 E C 2.221 178.711 176.600 -0.182 0.000 0.989 51 E CA 1.354 57.702 56.400 -0.087 0.000 0.800 51 E CB 0.030 29.686 29.700 -0.073 0.000 0.746 51 E HN 0.447 nan 8.360 nan 0.000 0.452 52 Q N -0.299 119.294 119.800 -0.344 0.000 2.119 52 Q HA -0.107 4.234 4.340 0.002 0.000 0.201 52 Q C 2.223 177.863 176.000 -0.601 0.000 0.972 52 Q CA 1.218 56.590 55.803 -0.718 0.000 0.847 52 Q CB -0.155 27.706 28.738 -1.462 0.000 0.903 52 Q HN 0.409 nan 8.270 nan 0.000 0.433 53 A N 1.716 124.370 122.820 -0.276 0.000 1.908 53 A HA -0.269 4.052 4.320 0.002 0.000 0.218 53 A C 2.024 179.635 177.584 0.045 0.000 1.181 53 A CA 1.753 53.792 52.037 0.002 0.000 0.627 53 A CB -0.539 18.548 19.000 0.146 0.000 0.818 53 A HN 0.223 nan 8.150 nan 0.000 0.445 54 K N -0.557 119.877 120.400 0.057 0.000 2.032 54 K HA -0.223 4.098 4.320 0.002 0.000 0.209 54 K C 1.310 177.892 176.600 -0.031 0.000 1.048 54 K CA 1.871 58.200 56.287 0.070 0.000 0.927 54 K CB -0.369 32.129 32.500 -0.004 0.000 0.712 54 K HN 0.383 nan 8.250 nan 0.000 0.441 55 D N 0.284 120.619 120.400 -0.108 0.000 2.178 55 D HA -0.109 4.532 4.640 0.002 0.000 0.201 55 D C 1.721 177.932 176.300 -0.149 0.000 0.980 55 D CA 1.147 55.067 54.000 -0.133 0.000 0.842 55 D CB -0.008 40.708 40.800 -0.140 0.000 0.948 55 D HN 0.383 nan 8.370 nan 0.000 0.472 56 A N 0.049 122.797 122.820 -0.120 0.000 1.897 56 A HA -0.174 4.147 4.320 0.002 0.000 0.215 56 A C 1.939 179.417 177.584 -0.177 0.000 1.181 56 A CA 0.867 52.844 52.037 -0.101 0.000 0.620 56 A CB -0.891 18.128 19.000 0.032 0.000 0.821 56 A HN 0.175 nan 8.150 nan 0.000 0.443 57 Y N 0.320 120.555 120.300 -0.107 0.000 2.224 57 Y HA -0.136 4.415 4.550 0.001 0.000 0.289 57 Y C 2.192 177.924 175.900 -0.281 0.000 1.146 57 Y CA 1.209 59.219 58.100 -0.150 0.000 1.182 57 Y CB -0.441 37.944 38.460 -0.124 0.000 0.983 57 Y HN 0.184 nan 8.280 nan 0.000 0.524 58 L N -0.732 120.393 121.223 -0.163 0.000 2.046 58 L HA -0.248 4.093 4.340 0.002 0.000 0.208 58 L C 2.418 179.086 176.870 -0.336 0.000 1.077 58 L CA 1.115 55.790 54.840 -0.276 0.000 0.747 58 L CB -0.561 41.367 42.059 -0.218 0.000 0.896 58 L HN 0.193 nan 8.230 nan 0.000 0.432 59 Q N 0.195 119.734 119.800 -0.435 0.000 2.096 59 Q HA -0.255 4.086 4.340 0.002 0.000 0.204 59 Q C 1.962 177.606 176.000 -0.595 0.000 0.982 59 Q CA 2.019 57.384 55.803 -0.730 0.000 0.850 59 Q CB -0.386 27.410 28.738 -1.570 0.000 0.901 59 Q HN 0.685 nan 8.270 nan 0.000 0.422 60 E N 0.287 120.259 120.200 -0.380 0.000 2.106 60 E HA -0.111 4.240 4.350 0.002 0.000 0.192 60 E C 1.898 178.405 176.600 -0.156 0.000 0.984 60 E CA 1.126 57.444 56.400 -0.138 0.000 0.806 60 E CB -0.175 29.538 29.700 0.021 0.000 0.750 60 E HN 0.205 nan 8.360 nan 0.000 0.458 61 A N 1.622 124.279 122.820 -0.272 0.000 1.865 61 A HA -0.230 4.091 4.320 0.002 0.000 0.217 61 A C 2.237 179.629 177.584 -0.319 0.000 1.191 61 A CA 1.627 53.382 52.037 -0.471 0.000 0.623 61 A CB -0.656 17.547 19.000 -1.327 0.000 0.826 61 A HN 0.300 nan 8.150 nan 0.000 0.444 62 E N -0.203 119.829 120.200 -0.280 0.000 2.070 62 E HA -0.229 4.122 4.350 0.002 0.000 0.197 62 E C 2.361 178.887 176.600 -0.124 0.000 1.004 62 E CA 1.411 57.725 56.400 -0.144 0.000 0.805 62 E CB -0.410 29.218 29.700 -0.121 0.000 0.744 62 E HN 0.552 nan 8.360 nan 0.000 0.451 63 A N 1.118 123.873 122.820 -0.108 0.000 1.873 63 A HA -0.193 4.128 4.320 0.002 0.000 0.215 63 A C 1.990 179.516 177.584 -0.096 0.000 1.186 63 A CA 1.479 53.488 52.037 -0.046 0.000 0.616 63 A CB -0.808 18.204 19.000 0.020 0.000 0.823 63 A HN 0.284 nan 8.150 nan 0.000 0.442 64 H N -0.222 118.822 119.070 -0.043 0.000 2.352 64 H HA -0.099 4.458 4.556 0.001 0.000 0.299 64 H C 2.561 177.856 175.328 -0.054 0.000 1.097 64 H CA 1.551 57.581 56.048 -0.030 0.000 1.311 64 H CB -0.588 29.164 29.762 -0.018 0.000 1.377 64 H HN 0.520 nan 8.280 nan 0.000 0.504 65 A N 1.490 124.331 122.820 0.035 0.000 1.877 65 A HA -0.180 4.141 4.320 0.002 0.000 0.216 65 A C 2.247 179.771 177.584 -0.100 0.000 1.186 65 A CA 1.545 53.577 52.037 -0.009 0.000 0.620 65 A CB -0.317 18.684 19.000 0.003 0.000 0.822 65 A HN 0.374 nan 8.150 nan 0.000 0.443 66 N N 0.079 118.623 118.700 -0.260 0.000 2.364 66 N HA -0.128 4.613 4.740 0.002 0.000 0.183 66 N C 0.973 176.220 175.510 -0.437 0.000 1.022 66 N CA 1.256 53.965 53.050 -0.568 0.000 0.883 66 N CB -0.469 37.236 38.487 -1.302 0.000 0.965 66 N HN 0.589 nan 8.380 nan 0.000 0.438 67 N N 0.875 119.480 118.700 -0.158 0.000 2.276 67 N HA 0.097 4.838 4.740 0.002 0.000 0.212 67 N C -0.513 175.033 175.510 0.060 0.000 1.127 67 N CA -0.148 52.928 53.050 0.044 0.000 0.834 67 N CB 0.055 38.615 38.487 0.122 0.000 1.014 67 N HN -0.026 nan 8.380 nan 0.000 0.491 68 R N -1.060 119.454 120.500 0.024 0.000 3.758 68 R HA -0.163 4.178 4.340 0.002 0.000 0.299 68 R C -0.538 175.808 176.300 0.077 0.000 1.182 68 R CA 0.813 56.939 56.100 0.044 0.000 0.809 68 R CB -2.823 27.506 30.300 0.049 0.000 1.249 68 R HN 0.167 nan 8.270 nan 0.000 0.497 69 S N 0.722 116.485 115.700 0.106 0.000 3.158 69 S HA 0.373 4.844 4.470 0.002 0.000 0.215 69 S C 1.372 176.045 174.600 0.120 0.000 1.359 69 S CA -0.641 57.649 58.200 0.151 0.000 0.974 69 S CB 0.327 63.660 63.200 0.221 0.000 1.336 69 S HN 0.326 nan 8.310 nan 0.000 0.488 70 L N 2.470 123.749 121.223 0.093 0.000 2.017 70 L HA -0.028 4.313 4.340 0.002 0.000 0.208 70 L C 2.116 178.979 176.870 -0.011 0.000 1.073 70 L CA 1.421 56.288 54.840 0.045 0.000 0.745 70 L CB -0.519 41.570 42.059 0.050 0.000 0.894 70 L HN 0.628 nan 8.230 nan 0.000 0.432 71 F N 0.435 120.316 119.950 -0.115 0.000 2.126 71 F HA -0.270 4.258 4.527 0.001 0.000 0.299 71 F C 2.428 178.034 175.800 -0.323 0.000 1.096 71 F CA 1.937 59.815 58.000 -0.203 0.000 1.255 71 F CB -0.228 38.653 39.000 -0.198 0.000 0.997 71 F HN 0.104 nan 8.300 nan 0.000 0.479 72 H N -0.933 118.028 119.070 -0.181 0.000 2.436 72 H HA 0.132 4.689 4.556 0.001 0.000 0.294 72 H C 2.301 177.311 175.328 -0.529 0.000 1.048 72 H CA 0.953 56.706 56.048 -0.492 0.000 1.353 72 H CB -0.356 28.902 29.762 -0.840 0.000 1.414 72 H HN 0.315 nan 8.280 nan 0.000 0.536 73 A N 1.091 123.781 122.820 -0.217 0.000 1.877 73 A HA -0.172 4.149 4.320 0.002 0.000 0.216 73 A C 2.510 179.972 177.584 -0.203 0.000 1.186 73 A CA 1.629 53.581 52.037 -0.143 0.000 0.620 73 A CB -1.146 17.837 19.000 -0.028 0.000 0.822 73 A HN 0.467 nan 8.150 nan 0.000 0.443 74 A N -0.301 122.345 122.820 -0.290 0.000 1.865 74 A HA -0.195 4.126 4.320 0.002 0.000 0.217 74 A C 2.102 179.466 177.584 -0.366 0.000 1.191 74 A CA 1.928 53.695 52.037 -0.450 0.000 0.623 74 A CB -0.480 17.739 19.000 -1.302 0.000 0.826 74 A HN 0.363 nan 8.150 nan 0.000 0.444 75 K N -0.256 119.870 120.400 -0.456 0.000 2.113 75 K HA -0.160 4.161 4.320 0.002 0.000 0.208 75 K C 2.188 178.684 176.600 -0.173 0.000 1.047 75 K CA 1.430 57.548 56.287 -0.281 0.000 0.928 75 K CB -0.622 31.673 32.500 -0.342 0.000 0.716 75 K HN 0.512 nan 8.250 nan 0.000 0.446 76 A N 0.270 122.990 122.820 -0.165 0.000 1.898 76 A HA -0.067 4.254 4.320 0.002 0.000 0.214 76 A C 2.006 179.480 177.584 -0.183 0.000 1.183 76 A CA 0.762 52.720 52.037 -0.131 0.000 0.622 76 A CB -0.539 18.423 19.000 -0.063 0.000 0.824 76 A HN 0.132 nan 8.150 nan 0.000 0.444 77 F N 0.744 120.618 119.950 -0.127 0.000 2.126 77 F HA -0.151 4.376 4.527 0.001 0.000 0.299 77 F C 2.428 178.156 175.800 -0.119 0.000 1.096 77 F CA 1.667 59.597 58.000 -0.117 0.000 1.255 77 F CB -0.529 38.432 39.000 -0.065 0.000 0.997 77 F HN 0.337 nan 8.300 nan 0.000 0.479 78 E N -0.576 119.663 120.200 0.065 0.000 2.153 78 E HA -0.219 4.132 4.350 0.002 0.000 0.194 78 E C 2.213 178.741 176.600 -0.120 0.000 0.988 78 E CA 0.906 57.306 56.400 -0.001 0.000 0.811 78 E CB -0.116 29.590 29.700 0.010 0.000 0.746 78 E HN 0.373 nan 8.360 nan 0.000 0.466 79 Q N -0.008 119.623 119.800 -0.282 0.000 2.079 79 Q HA -0.063 4.278 4.340 0.002 0.000 0.200 79 Q C 2.148 177.833 176.000 -0.524 0.000 0.974 79 Q CA 1.246 56.702 55.803 -0.577 0.000 0.840 79 Q CB -0.396 27.622 28.738 -1.200 0.000 0.898 79 Q HN 0.242 nan 8.270 nan 0.000 0.430 80 A N 0.912 123.514 122.820 -0.363 0.000 1.908 80 A HA -0.012 4.309 4.320 0.002 0.000 0.218 80 A C 1.482 179.019 177.584 -0.080 0.000 1.181 80 A CA 1.350 53.283 52.037 -0.173 0.000 0.627 80 A CB -1.143 17.719 19.000 -0.230 0.000 0.818 80 A HN 0.371 nan 8.150 nan 0.000 0.445 85 K N 1.158 121.572 120.400 0.023 0.000 2.032 85 K HA -0.199 4.122 4.320 0.002 0.000 0.209 85 K C 1.103 177.711 176.600 0.014 0.000 1.048 85 K CA 2.295 58.591 56.287 0.015 0.000 0.927 85 K CB 0.007 32.512 32.500 0.009 0.000 0.712 85 K HN 0.200 nan 8.250 nan 0.000 0.441 86 D N 0.560 120.969 120.400 0.015 0.000 2.309 86 D HA -0.104 4.537 4.640 0.002 0.000 0.212 86 D C 1.287 177.598 176.300 0.019 0.000 0.968 86 D CA 0.574 54.585 54.000 0.018 0.000 0.882 86 D CB 0.159 40.972 40.800 0.022 0.000 0.918 86 D HN 0.165 nan 8.370 nan 0.000 0.503 87 L N 0.635 121.870 121.223 0.019 0.000 2.628 87 L HA 0.071 4.412 4.340 0.002 0.000 0.229 87 L C 0.129 177.007 176.870 0.014 0.000 1.137 87 L CA 0.460 55.310 54.840 0.017 0.000 0.909 87 L CB -0.361 41.709 42.059 0.018 0.000 1.137 87 L HN -0.084 nan 8.230 nan 0.000 0.470 88 Q N -0.592 119.216 119.800 0.013 0.000 2.487 88 Q HA -0.237 4.104 4.340 0.002 0.000 0.279 88 Q C -0.045 175.960 176.000 0.009 0.000 1.228 88 Q CA 0.824 56.632 55.803 0.009 0.000 0.873 88 Q CB -1.906 26.836 28.738 0.007 0.000 1.260 88 Q HN 0.493 nan 8.270 nan 0.000 0.471 92 E N 0.634 120.826 120.200 -0.014 0.000 2.347 92 E HA 0.076 4.427 4.350 0.002 0.000 0.196 92 E C 1.677 178.284 176.600 0.011 0.000 1.008 92 E CA 0.988 57.382 56.400 -0.010 0.000 0.852 92 E CB -0.104 29.620 29.700 0.040 0.000 0.783 92 E HN 0.399 nan 8.360 nan 0.000 0.505 93 A N 0.717 123.564 122.820 0.046 0.000 1.968 93 A HA -0.085 4.236 4.320 0.002 0.000 0.217 93 A C 2.398 179.989 177.584 0.013 0.000 1.169 93 A CA 0.563 52.666 52.037 0.110 0.000 0.638 93 A CB -0.420 18.626 19.000 0.077 0.000 0.812 93 A HN 0.103 nan 8.150 nan 0.000 0.446 94 V N 1.537 121.415 119.914 -0.059 0.000 2.250 94 V HA -0.461 3.659 4.120 0.002 0.000 0.253 94 V C 2.904 178.901 176.094 -0.162 0.000 1.065 94 V CA 2.695 64.940 62.300 -0.092 0.000 1.039 94 V CB -1.238 30.534 31.823 -0.086 0.000 0.647 94 V HN 0.924 nan 8.190 nan 0.000 0.446 95 Q N -0.783 118.845 119.800 -0.287 0.000 2.112 95 Q HA -0.280 4.061 4.340 0.002 0.000 0.206 95 Q C 2.058 177.792 176.000 -0.444 0.000 0.987 95 Q CA 2.586 58.143 55.803 -0.409 0.000 0.858 95 Q CB -0.687 27.704 28.738 -0.577 0.000 0.905 95 Q HN 0.672 nan 8.270 nan 0.000 0.420 96 Y N 0.891 121.094 120.300 -0.161 0.000 2.337 96 Y HA -0.029 4.522 4.550 0.001 0.000 0.293 96 Y C 2.238 178.002 175.900 -0.227 0.000 1.123 96 Y CA 0.148 58.101 58.100 -0.244 0.000 1.201 96 Y CB -0.115 38.335 38.460 -0.017 0.000 1.011 96 Y HN 0.124 nan 8.280 nan 0.000 0.545 97 I N 0.282 120.850 120.570 -0.002 0.000 2.394 97 I HA -0.205 3.966 4.170 0.002 0.000 0.251 97 I C 1.910 177.980 176.117 -0.078 0.000 1.136 97 I CA 1.316 62.604 61.300 -0.019 0.000 1.425 97 I CB -1.153 36.839 38.000 -0.014 0.000 1.079 97 I HN 0.346 nan 8.210 nan 0.000 0.425 98 E N 0.960 121.080 120.200 -0.134 0.000 2.072 98 E HA -0.161 4.190 4.350 0.002 0.000 0.190 98 E C 2.152 178.639 176.600 -0.189 0.000 0.982 98 E CA 0.803 57.118 56.400 -0.142 0.000 0.803 98 E CB 0.015 29.633 29.700 -0.138 0.000 0.755 98 E HN 0.447 nan 8.360 nan 0.000 0.453 99 K N 0.661 120.871 120.400 -0.316 0.000 2.063 99 K HA -0.137 4.184 4.320 0.002 0.000 0.208 99 K C 2.222 178.611 176.600 -0.352 0.000 1.048 99 K CA 1.086 57.102 56.287 -0.452 0.000 0.928 99 K CB -0.159 31.790 32.500 -0.918 0.000 0.713 99 K HN 0.040 nan 8.250 nan 0.000 0.442 100 A N 1.638 124.286 122.820 -0.286 0.000 1.883 100 A HA -0.215 4.106 4.320 0.002 0.000 0.217 100 A C 2.248 179.756 177.584 -0.126 0.000 1.186 100 A CA 2.352 54.300 52.037 -0.148 0.000 0.624 100 A CB -0.765 18.220 19.000 -0.025 0.000 0.822 100 A HN 0.431 nan 8.150 nan 0.000 0.444 101 S N -0.757 114.940 115.700 -0.005 0.000 2.402 101 S HA 0.012 4.483 4.470 0.002 0.000 0.229 101 S C 1.058 175.675 174.600 0.028 0.000 1.021 101 S CA 0.753 59.006 58.200 0.087 0.000 0.974 101 S CB -1.047 62.161 63.200 0.012 0.000 0.800 101 S HN 0.218 nan 8.310 nan 0.000 0.484 105 V N -0.734 119.263 119.914 0.139 0.000 2.427 105 V HA -0.162 3.959 4.120 0.002 0.000 0.248 105 V C 1.658 177.788 176.094 0.060 0.000 1.051 105 V CA 2.505 64.847 62.300 0.070 0.000 1.048 105 V CB -0.451 31.387 31.823 0.025 0.000 0.666 105 V HN 0.427 nan 8.190 nan 0.000 0.456 106 E N 1.037 121.270 120.200 0.054 0.000 2.204 106 E HA -0.241 4.110 4.350 0.002 0.000 0.194 106 E C 2.027 178.663 176.600 0.060 0.000 0.989 106 E CA 1.372 57.798 56.400 0.044 0.000 0.824 106 E CB -0.140 29.577 29.700 0.029 0.000 0.756 106 E HN 0.767 nan 8.360 nan 0.000 0.477 107 N N -0.946 117.811 118.700 0.095 0.000 2.446 107 N HA -0.035 4.706 4.740 0.002 0.000 0.179 107 N C 0.736 176.302 175.510 0.093 0.000 1.054 107 N CA 1.118 54.238 53.050 0.117 0.000 0.905 107 N CB 0.576 39.194 38.487 0.218 0.000 0.973 107 N HN 0.195 nan 8.380 nan 0.000 0.448 108 G N -0.806 108.046 108.800 0.087 0.000 2.131 108 G HA2 -0.224 3.737 3.960 0.002 0.000 0.223 108 G HA3 -0.224 3.737 3.960 0.002 0.000 0.223 108 G C 0.071 175.005 174.900 0.058 0.000 0.990 108 G CA 0.497 45.630 45.100 0.056 0.000 0.671 108 G HN 0.555 nan 8.290 nan 0.000 0.521 109 T N -1.597 113.019 114.554 0.103 0.000 3.427 109 T HA 0.641 4.992 4.350 0.002 0.000 0.306 109 T C -1.038 173.685 174.700 0.039 0.000 1.733 109 T CA -0.791 61.356 62.100 0.079 0.000 1.599 109 T CB 2.095 71.048 68.868 0.141 0.000 0.964 109 T HN 0.087 nan 8.240 nan 0.000 0.701 110 P HA 0.017 nan 4.420 nan 0.000 0.220 110 P C 1.059 178.294 177.300 -0.108 0.000 1.152 110 P CA 0.645 63.730 63.100 -0.026 0.000 0.812 110 P CB 0.327 32.022 31.700 -0.009 0.000 0.792 111 D N 0.107 120.476 120.400 -0.052 0.000 2.126 111 D HA -0.145 4.496 4.640 0.002 0.000 0.190 111 D C 1.839 178.047 176.300 -0.153 0.000 1.001 111 D CA 1.913 55.895 54.000 -0.030 0.000 0.841 111 D CB -0.907 39.920 40.800 0.044 0.000 0.949 111 D HN 0.130 nan 8.370 nan 0.000 0.446 112 T N 0.424 114.856 114.554 -0.204 0.000 2.788 112 T HA -0.115 4.236 4.350 0.002 0.000 0.268 112 T C 1.956 176.361 174.700 -0.493 0.000 1.044 112 T CA 1.526 63.392 62.100 -0.390 0.000 1.139 112 T CB -0.337 68.186 68.868 -0.576 0.000 0.867 112 T HN 0.229 nan 8.240 nan 0.000 0.454 113 A N 1.880 124.485 122.820 -0.359 0.000 1.877 113 A HA 0.326 4.647 4.320 0.002 0.000 0.216 113 A C 1.744 179.192 177.584 -0.228 0.000 1.186 113 A CA 1.270 53.208 52.037 -0.165 0.000 0.620 113 A CB -1.093 17.889 19.000 -0.031 0.000 0.822 113 A HN 0.602 nan 8.150 nan 0.000 0.443 117 L N 0.161 121.352 121.223 -0.053 0.000 2.068 117 L HA -0.032 4.309 4.340 0.002 0.000 0.204 117 L C 2.247 179.126 176.870 0.014 0.000 1.076 117 L CA 1.837 56.650 54.840 -0.046 0.000 0.753 117 L CB -0.334 41.675 42.059 -0.083 0.000 0.910 117 L HN 0.524 nan 8.230 nan 0.000 0.439 118 D N 0.333 120.778 120.400 0.075 0.000 2.106 118 D HA -0.271 4.370 4.640 0.002 0.000 0.191 118 D C 2.300 178.707 176.300 0.179 0.000 0.997 118 D CA 1.499 55.629 54.000 0.218 0.000 0.834 118 D CB 0.019 40.924 40.800 0.175 0.000 0.956 118 D HN 0.062 nan 8.370 nan 0.000 0.448 119 R N 0.034 120.582 120.500 0.080 0.000 2.083 119 R HA -0.163 4.177 4.340 0.002 0.000 0.237 119 R C 2.172 178.487 176.300 0.025 0.000 1.137 119 R CA 1.723 57.855 56.100 0.053 0.000 0.951 119 R CB -0.501 29.812 30.300 0.023 0.000 0.851 119 R HN 0.202 nan 8.270 nan 0.000 0.434 120 A N 0.484 123.299 122.820 -0.008 0.000 1.902 120 A HA -0.072 4.249 4.320 0.002 0.000 0.217 120 A C 2.412 179.930 177.584 -0.110 0.000 1.181 120 A CA 1.730 53.739 52.037 -0.047 0.000 0.623 120 A CB -1.322 17.645 19.000 -0.054 0.000 0.818 120 A HN 0.634 nan 8.150 nan 0.000 0.443 121 G N -0.324 108.366 108.800 -0.184 0.000 2.514 121 G HA2 -0.339 3.622 3.960 0.002 0.000 0.217 121 G HA3 -0.339 3.622 3.960 0.002 0.000 0.217 121 G C 1.663 176.360 174.900 -0.339 0.000 1.198 121 G CA 1.316 46.099 45.100 -0.529 0.000 0.780 121 G HN 0.561 nan 8.290 nan 0.000 0.565 122 K N -0.449 119.931 120.400 -0.034 0.000 2.113 122 K HA -0.018 4.303 4.320 0.002 0.000 0.208 122 K C 1.270 177.875 176.600 0.007 0.000 1.047 122 K CA 0.434 56.772 56.287 0.084 0.000 0.928 122 K CB -0.258 32.321 32.500 0.131 0.000 0.716 122 K HN 0.273 nan 8.250 nan 0.000 0.446 126 P HA 0.119 nan 4.420 nan 0.000 0.249 126 P C 0.716 178.005 177.300 -0.019 0.000 1.241 126 P CA 0.788 63.879 63.100 -0.014 0.000 0.781 126 P CB 0.202 31.896 31.700 -0.009 0.000 1.088 127 L N -1.777 119.429 121.223 -0.027 0.000 2.694 127 L HA 0.344 4.684 4.340 0.002 0.000 0.228 127 L C 0.079 176.929 176.870 -0.033 0.000 1.048 127 L CA 0.357 55.180 54.840 -0.028 0.000 0.887 127 L CB 0.661 42.703 42.059 -0.029 0.000 1.265 127 L HN -0.171 nan 8.230 nan 0.000 0.492 128 D N -0.631 119.745 120.400 -0.040 0.000 2.266 128 D HA 0.121 4.762 4.640 0.002 0.000 0.218 128 D C 0.498 176.768 176.300 -0.050 0.000 1.311 128 D CA -0.118 53.855 54.000 -0.043 0.000 0.918 128 D CB 0.511 41.283 40.800 -0.046 0.000 1.530 128 D HN -0.058 nan 8.370 nan 0.000 0.514 129 L N 1.327 122.524 121.223 -0.043 0.000 2.127 129 L HA -0.165 4.176 4.340 0.002 0.000 0.211 129 L C 2.221 179.067 176.870 -0.040 0.000 1.089 129 L CA 1.149 55.965 54.840 -0.041 0.000 0.757 129 L CB -0.274 41.765 42.059 -0.033 0.000 0.899 129 L HN 0.271 nan 8.230 nan 0.000 0.434 130 S N -0.173 115.502 115.700 -0.041 0.000 2.348 130 S HA -0.182 4.288 4.470 0.002 0.000 0.221 130 S C 1.891 176.477 174.600 -0.024 0.000 1.033 130 S CA 1.275 59.455 58.200 -0.034 0.000 1.010 130 S CB -0.145 63.026 63.200 -0.048 0.000 0.891 130 S HN 0.406 nan 8.310 nan 0.000 0.442 131 K N 1.479 121.855 120.400 -0.040 0.000 2.148 131 K HA 0.037 4.358 4.320 0.002 0.000 0.204 131 K C 2.407 178.966 176.600 -0.068 0.000 1.050 131 K CA 1.043 57.315 56.287 -0.025 0.000 0.942 131 K CB -0.333 32.141 32.500 -0.044 0.000 0.724 131 K HN 0.341 nan 8.250 nan 0.000 0.446 132 A N 1.470 124.210 122.820 -0.132 0.000 1.877 132 A HA -0.131 4.190 4.320 0.002 0.000 0.216 132 A C 2.457 179.841 177.584 -0.334 0.000 1.186 132 A CA 1.434 53.290 52.037 -0.301 0.000 0.620 132 A CB -0.789 18.062 19.000 -0.248 0.000 0.822 132 A HN 0.053 nan 8.150 nan 0.000 0.443 133 V N -0.057 119.808 119.914 -0.082 0.000 2.282 133 V HA -0.348 3.773 4.120 0.002 0.000 0.249 133 V C 2.511 178.648 176.094 0.070 0.000 1.057 133 V CA 2.406 64.741 62.300 0.059 0.000 1.032 133 V CB -1.048 30.817 31.823 0.071 0.000 0.645 133 V HN 0.801 nan 8.190 nan 0.000 0.447 134 H N -0.527 118.509 119.070 -0.057 0.000 2.352 134 H HA -0.150 4.407 4.556 0.001 0.000 0.299 134 H C 2.320 177.618 175.328 -0.049 0.000 1.097 134 H CA 2.000 58.021 56.048 -0.045 0.000 1.311 134 H CB 0.051 29.777 29.762 -0.060 0.000 1.377 134 H HN 0.340 nan 8.280 nan 0.000 0.504 135 L N -0.054 121.065 121.223 -0.173 0.000 2.083 135 L HA -0.229 4.112 4.340 0.002 0.000 0.209 135 L C 2.458 179.270 176.870 -0.096 0.000 1.083 135 L CA 0.900 55.608 54.840 -0.219 0.000 0.752 135 L CB -0.505 41.407 42.059 -0.244 0.000 0.899 135 L HN 0.295 nan 8.230 nan 0.000 0.433 136 Y N 0.256 120.521 120.300 -0.059 0.000 2.293 136 Y HA -0.215 4.336 4.550 0.001 0.000 0.291 136 Y C 2.661 178.539 175.900 -0.036 0.000 1.137 136 Y CA 0.804 58.887 58.100 -0.028 0.000 1.202 136 Y CB -0.617 37.844 38.460 0.002 0.000 0.990 136 Y HN 0.291 nan 8.280 nan 0.000 0.537 137 Q N -0.614 119.239 119.800 0.088 0.000 2.137 137 Q HA -0.158 4.183 4.340 0.002 0.000 0.198 137 Q C 2.173 178.144 176.000 -0.048 0.000 0.960 137 Q CA 0.995 56.814 55.803 0.025 0.000 0.847 137 Q CB -0.135 28.618 28.738 0.026 0.000 0.915 137 Q HN 0.541 nan 8.270 nan 0.000 0.448 138 Q N 0.295 120.003 119.800 -0.153 0.000 2.061 138 Q HA -0.191 4.150 4.340 0.002 0.000 0.204 138 Q C 2.159 178.095 176.000 -0.106 0.000 0.984 138 Q CA 1.459 57.160 55.803 -0.170 0.000 0.846 138 Q CB -0.246 28.335 28.738 -0.261 0.000 0.902 138 Q HN 0.380 nan 8.270 nan 0.000 0.421 139 A N 0.988 123.767 122.820 -0.067 0.000 1.940 139 A HA -0.159 4.162 4.320 0.002 0.000 0.219 139 A C 2.272 179.822 177.584 -0.058 0.000 1.176 139 A CA 1.688 53.667 52.037 -0.097 0.000 0.631 139 A CB -0.761 18.247 19.000 0.014 0.000 0.814 139 A HN 0.421 nan 8.150 nan 0.000 0.446 140 A N -0.184 122.671 122.820 0.058 0.000 1.898 140 A HA 0.199 4.520 4.320 0.002 0.000 0.216 140 A C 2.524 180.152 177.584 0.072 0.000 1.181 140 A CA 2.011 54.120 52.037 0.122 0.000 0.620 140 A CB -1.066 17.985 19.000 0.085 0.000 0.819 140 A HN 1.046 nan 8.150 nan 0.000 0.442 141 A N -0.340 122.487 122.820 0.011 0.000 1.865 141 A HA -0.070 4.251 4.320 0.002 0.000 0.217 141 A C 2.235 179.811 177.584 -0.013 0.000 1.191 141 A CA 1.998 54.033 52.037 -0.003 0.000 0.623 141 A CB -1.179 17.806 19.000 -0.025 0.000 0.826 141 A HN 0.447 nan 8.150 nan 0.000 0.444 142 V N -1.120 118.753 119.914 -0.068 0.000 2.282 142 V HA -0.292 3.828 4.120 0.002 0.000 0.249 142 V C 2.356 178.416 176.094 -0.058 0.000 1.057 142 V CA 2.329 64.563 62.300 -0.109 0.000 1.032 142 V CB -1.041 30.649 31.823 -0.223 0.000 0.645 142 V HN 0.531 nan 8.190 nan 0.000 0.447 143 F N 0.436 120.372 119.950 -0.024 0.000 2.171 143 F HA -0.137 4.391 4.527 0.001 0.000 0.300 143 F C 2.464 178.244 175.800 -0.034 0.000 1.090 143 F CA 1.741 59.723 58.000 -0.030 0.000 1.293 143 F CB -0.617 38.361 39.000 -0.037 0.000 1.013 143 F HN 0.250 nan 8.300 nan 0.000 0.486 144 E N 0.103 120.397 120.200 0.156 0.000 2.051 144 E HA -0.204 4.147 4.350 0.002 0.000 0.192 144 E C 2.060 178.688 176.600 0.047 0.000 0.991 144 E CA 1.493 57.935 56.400 0.069 0.000 0.799 144 E CB -0.046 29.676 29.700 0.037 0.000 0.748 144 E HN 0.216 nan 8.360 nan 0.000 0.449 145 N N 1.166 119.890 118.700 0.039 0.000 2.084 145 N HA -0.206 4.535 4.740 0.002 0.000 0.190 145 N C 1.293 176.821 175.510 0.031 0.000 1.030 145 N CA 1.662 54.727 53.050 0.024 0.000 0.849 145 N CB -0.422 38.071 38.487 0.010 0.000 1.012 145 N HN 0.492 nan 8.380 nan 0.000 0.423 146 E N 1.376 121.605 120.200 0.048 0.000 2.438 146 E HA 0.007 4.358 4.350 0.002 0.000 0.192 146 E C -0.627 176.005 176.600 0.053 0.000 1.110 146 E CA 0.035 56.467 56.400 0.053 0.000 0.893 146 E CB -0.545 29.195 29.700 0.067 0.000 0.990 146 E HN 0.211 nan 8.360 nan 0.000 0.490 147 E N 0.610 120.836 120.200 0.043 0.000 2.360 147 E HA -0.225 4.125 4.350 0.002 0.000 0.238 147 E C -0.810 175.795 176.600 0.009 0.000 1.186 147 E CA 0.270 56.682 56.400 0.019 0.000 0.719 147 E CB -0.883 28.821 29.700 0.006 0.000 1.236 147 E HN 0.405 nan 8.360 nan 0.000 0.386 148 R N 0.635 121.154 120.500 0.031 0.000 2.346 148 R HA 0.235 4.576 4.340 0.002 0.000 0.309 148 R C 1.096 177.336 176.300 -0.101 0.000 1.119 148 R CA -0.298 55.779 56.100 -0.038 0.000 1.112 148 R CB 0.503 30.791 30.300 -0.020 0.000 1.132 148 R HN 0.163 nan 8.270 nan 0.000 0.538 149 L N 1.389 122.546 121.223 -0.109 0.000 2.068 149 L HA -0.057 4.284 4.340 0.002 0.000 0.204 149 L C 2.400 179.148 176.870 -0.203 0.000 1.076 149 L CA 1.254 56.013 54.840 -0.135 0.000 0.753 149 L CB -0.153 41.834 42.059 -0.120 0.000 0.910 149 L HN 0.466 nan 8.230 nan 0.000 0.439 150 R N -0.443 119.940 120.500 -0.196 0.000 2.113 150 R HA -0.243 4.098 4.340 0.002 0.000 0.244 150 R C 2.338 178.493 176.300 -0.242 0.000 1.142 150 R CA 1.500 57.486 56.100 -0.190 0.000 0.953 150 R CB -0.386 29.834 30.300 -0.135 0.000 0.860 150 R HN 0.293 nan 8.270 nan 0.000 0.438 151 Q N 0.067 119.642 119.800 -0.374 0.000 2.050 151 Q HA -0.059 4.282 4.340 0.002 0.000 0.202 151 Q C 2.082 177.846 176.000 -0.394 0.000 0.980 151 Q CA 2.060 57.470 55.803 -0.655 0.000 0.840 151 Q CB -0.480 27.351 28.738 -1.512 0.000 0.898 151 Q HN 0.386 nan 8.270 nan 0.000 0.424 152 A N 0.144 122.848 122.820 -0.193 0.000 1.898 152 A HA -0.051 4.270 4.320 0.002 0.000 0.216 152 A C 2.221 179.775 177.584 -0.049 0.000 1.181 152 A CA 1.839 53.888 52.037 0.021 0.000 0.620 152 A CB -0.867 18.164 19.000 0.052 0.000 0.819 152 A HN 0.365 nan 8.150 nan 0.000 0.442 153 A N -0.451 122.275 122.820 -0.157 0.000 1.902 153 A HA -0.169 4.152 4.320 0.002 0.000 0.217 153 A C 1.955 179.511 177.584 -0.046 0.000 1.181 153 A CA 1.829 53.742 52.037 -0.206 0.000 0.623 153 A CB -0.518 18.119 19.000 -0.606 0.000 0.818 153 A HN 0.619 nan 8.150 nan 0.000 0.443 154 E N -0.563 119.614 120.200 -0.039 0.000 2.085 154 E HA -0.150 4.200 4.350 0.002 0.000 0.194 154 E C 1.850 178.423 176.600 -0.044 0.000 0.994 154 E CA 0.932 57.330 56.400 -0.004 0.000 0.801 154 E CB -0.095 29.570 29.700 -0.057 0.000 0.743 154 E HN 0.427 nan 8.360 nan 0.000 0.453 155 L N 0.761 121.960 121.223 -0.041 0.000 2.141 155 L HA -0.157 4.184 4.340 0.002 0.000 0.209 155 L C 2.182 179.026 176.870 -0.042 0.000 1.094 155 L CA 1.050 55.853 54.840 -0.061 0.000 0.763 155 L CB -0.676 41.429 42.059 0.077 0.000 0.908 155 L HN 0.314 nan 8.230 nan 0.000 0.437 156 I N -0.261 120.314 120.570 0.009 0.000 2.286 156 I HA -0.123 4.048 4.170 0.002 0.000 0.245 156 I C 2.684 178.833 176.117 0.053 0.000 1.104 156 I CA 1.266 62.589 61.300 0.038 0.000 1.397 156 I CB -1.837 36.185 38.000 0.037 0.000 1.072 156 I HN 0.180 nan 8.210 nan 0.000 0.417 157 G N 1.521 110.360 108.800 0.066 0.000 2.547 157 G HA2 -0.309 3.652 3.960 0.002 0.000 0.221 157 G HA3 -0.309 3.652 3.960 0.002 0.000 0.221 157 G C 1.809 176.720 174.900 0.019 0.000 1.140 157 G CA 0.931 46.084 45.100 0.089 0.000 0.760 157 G HN 0.380 nan 8.290 nan 0.000 0.583 158 K N 0.462 120.809 120.400 -0.090 0.000 2.057 158 K HA 0.110 4.431 4.320 0.002 0.000 0.206 158 K C 2.988 179.576 176.600 -0.021 0.000 1.050 158 K CA 0.917 57.095 56.287 -0.183 0.000 0.935 158 K CB -0.207 31.926 32.500 -0.612 0.000 0.715 158 K HN 0.294 nan 8.250 nan 0.000 0.439 159 A N 1.231 124.082 122.820 0.053 0.000 1.930 159 A HA -0.130 4.190 4.320 0.002 0.000 0.217 159 A C 2.221 179.865 177.584 0.100 0.000 1.175 159 A CA 1.663 53.784 52.037 0.139 0.000 0.627 159 A CB -0.477 18.610 19.000 0.144 0.000 0.815 159 A HN 0.160 nan 8.150 nan 0.000 0.443 160 S N -0.088 115.675 115.700 0.105 0.000 2.353 160 S HA -0.222 4.249 4.470 0.002 0.000 0.222 160 S C 2.063 176.744 174.600 0.136 0.000 1.035 160 S CA 1.725 60.017 58.200 0.152 0.000 1.025 160 S CB -0.369 62.969 63.200 0.229 0.000 0.902 160 S HN 0.626 nan 8.310 nan 0.000 0.440 161 R N 0.815 121.339 120.500 0.040 0.000 2.096 161 R HA -0.033 4.308 4.340 0.002 0.000 0.240 161 R C 2.239 178.489 176.300 -0.083 0.000 1.139 161 R CA 1.341 57.340 56.100 -0.167 0.000 0.952 161 R CB -0.529 29.616 30.300 -0.257 0.000 0.854 161 R HN 0.362 nan 8.270 nan 0.000 0.436 162 L N 0.201 121.418 121.223 -0.009 0.000 2.217 162 L HA -0.098 4.242 4.340 0.002 0.000 0.211 162 L C 2.148 179.006 176.870 -0.021 0.000 1.107 162 L CA 0.738 55.579 54.840 0.002 0.000 0.783 162 L CB -0.266 41.833 42.059 0.067 0.000 0.919 162 L HN 0.221 nan 8.230 nan 0.000 0.442 163 L N -1.110 120.110 121.223 -0.004 0.000 2.109 163 L HA -0.144 4.197 4.340 0.002 0.000 0.207 163 L C 2.486 179.284 176.870 -0.121 0.000 1.086 163 L CA 0.563 55.377 54.840 -0.043 0.000 0.760 163 L CB -0.335 41.726 42.059 0.003 0.000 0.910 163 L HN 0.011 nan 8.230 nan 0.000 0.437 164 V N -0.111 119.777 119.914 -0.044 0.000 2.343 164 V HA -0.306 3.815 4.120 0.002 0.000 0.247 164 V C 2.667 178.681 176.094 -0.133 0.000 1.051 164 V CA 1.863 64.136 62.300 -0.045 0.000 1.036 164 V CB -0.584 31.330 31.823 0.152 0.000 0.654 164 V HN 0.439 nan 8.190 nan 0.000 0.451 165 R N -0.322 120.120 120.500 -0.096 0.000 2.096 165 R HA -0.187 4.154 4.340 0.002 0.000 0.235 165 R C 2.276 178.504 176.300 -0.120 0.000 1.127 165 R CA 1.634 57.681 56.100 -0.088 0.000 0.968 165 R CB -0.173 30.088 30.300 -0.065 0.000 0.861 165 R HN 0.563 nan 8.270 nan 0.000 0.440 166 Q N 0.068 119.782 119.800 -0.144 0.000 2.436 166 Q HA -0.094 4.247 4.340 0.002 0.000 0.209 166 Q C -0.123 175.723 176.000 -0.257 0.000 0.965 166 Q CA 0.626 56.337 55.803 -0.154 0.000 0.910 166 Q CB 0.362 29.026 28.738 -0.123 0.000 0.980 166 Q HN 0.359 nan 8.270 nan 0.000 0.491 167 Q N -0.249 119.273 119.800 -0.463 0.000 2.494 167 Q HA -0.199 4.142 4.340 0.002 0.000 0.272 167 Q C -0.854 174.647 176.000 -0.831 0.000 1.145 167 Q CA 0.625 55.867 55.803 -0.935 0.000 0.943 167 Q CB -1.240 27.243 28.738 -0.426 0.000 1.338 167 Q HN 0.235 nan 8.270 nan 0.000 0.492 168 K N 0.332 120.400 120.400 -0.554 0.000 2.265 168 K HA 0.159 4.480 4.320 0.002 0.000 0.242 168 K C 0.249 176.717 176.600 -0.219 0.000 1.137 168 K CA -0.331 55.787 56.287 -0.283 0.000 1.082 168 K CB 0.129 32.547 32.500 -0.138 0.000 1.731 168 K HN 0.100 nan 8.250 nan 0.000 0.392 169 F N 0.956 120.927 119.950 0.035 0.000 2.146 169 F HA -0.190 4.338 4.527 0.001 0.000 0.298 169 F C 1.795 177.618 175.800 0.037 0.000 1.096 169 F CA 1.057 59.081 58.000 0.040 0.000 1.275 169 F CB -0.164 38.867 39.000 0.052 0.000 1.008 169 F HN 0.379 nan 8.300 nan 0.000 0.480 170 D N 0.586 121.106 120.400 0.201 0.000 2.127 170 D HA -0.211 4.430 4.640 0.002 0.000 0.190 170 D C 2.120 178.472 176.300 0.086 0.000 1.000 170 D CA 1.732 55.804 54.000 0.119 0.000 0.839 170 D CB -0.583 40.268 40.800 0.085 0.000 0.955 170 D HN 0.380 nan 8.370 nan 0.000 0.446 171 E N 0.446 120.682 120.200 0.060 0.000 2.085 171 E HA -0.169 4.182 4.350 0.002 0.000 0.194 171 E C 2.131 178.769 176.600 0.064 0.000 0.994 171 E CA 1.059 57.486 56.400 0.046 0.000 0.801 171 E CB -0.118 29.596 29.700 0.023 0.000 0.743 171 E HN 0.229 nan 8.360 nan 0.000 0.453 172 A N 1.532 124.400 122.820 0.081 0.000 1.908 172 A HA -0.167 4.153 4.320 0.002 0.000 0.218 172 A C 2.407 180.059 177.584 0.114 0.000 1.181 172 A CA 1.802 53.908 52.037 0.115 0.000 0.627 172 A CB -0.666 18.433 19.000 0.165 0.000 0.818 172 A HN 0.308 nan 8.150 nan 0.000 0.445 173 A N -0.096 122.791 122.820 0.111 0.000 1.883 173 A HA 0.106 4.427 4.320 0.002 0.000 0.217 173 A C 2.541 180.155 177.584 0.050 0.000 1.186 173 A CA 2.346 54.426 52.037 0.072 0.000 0.624 173 A CB -1.122 17.918 19.000 0.067 0.000 0.822 173 A HN 1.103 nan 8.150 nan 0.000 0.444 174 A N -0.951 121.900 122.820 0.052 0.000 1.858 174 A HA -0.135 4.186 4.320 0.002 0.000 0.216 174 A C 2.502 180.112 177.584 0.044 0.000 1.190 174 A CA 2.275 54.336 52.037 0.040 0.000 0.617 174 A CB -1.142 17.882 19.000 0.039 0.000 0.827 174 A HN 0.569 nan 8.150 nan 0.000 0.443 175 S N -0.659 115.075 115.700 0.058 0.000 2.383 175 S HA -0.120 4.351 4.470 0.002 0.000 0.229 175 S C 1.887 176.529 174.600 0.070 0.000 1.030 175 S CA 1.555 59.794 58.200 0.066 0.000 1.002 175 S CB -0.487 62.763 63.200 0.083 0.000 0.829 175 S HN 0.473 nan 8.310 nan 0.000 0.467 176 L N 0.781 122.044 121.223 0.067 0.000 2.156 176 L HA -0.047 4.294 4.340 0.002 0.000 0.208 176 L C 2.774 179.667 176.870 0.038 0.000 1.095 176 L CA 1.230 56.102 54.840 0.053 0.000 0.770 176 L CB -0.425 41.644 42.059 0.016 0.000 0.914 176 L HN 0.335 nan 8.230 nan 0.000 0.439 177 Q N 0.637 120.452 119.800 0.026 0.000 2.119 177 Q HA -0.206 4.135 4.340 0.002 0.000 0.201 177 Q C 2.102 178.116 176.000 0.024 0.000 0.972 177 Q CA 1.633 57.445 55.803 0.014 0.000 0.847 177 Q CB -0.049 28.692 28.738 0.005 0.000 0.903 177 Q HN 0.222 nan 8.270 nan 0.000 0.433 178 K N 0.031 120.448 120.400 0.027 0.000 2.009 178 K HA -0.196 4.125 4.320 0.002 0.000 0.210 178 K C 1.954 178.567 176.600 0.022 0.000 1.049 178 K CA 1.613 57.912 56.287 0.020 0.000 0.929 178 K CB -0.071 32.442 32.500 0.021 0.000 0.714 178 K HN 0.307 nan 8.250 nan 0.000 0.440 179 E N 0.483 120.715 120.200 0.053 0.000 2.048 179 E HA -0.280 4.071 4.350 0.002 0.000 0.202 179 E C 2.114 178.810 176.600 0.160 0.000 1.021 179 E CA 1.657 58.118 56.400 0.102 0.000 0.825 179 E CB -0.087 29.726 29.700 0.188 0.000 0.756 179 E HN 0.225 nan 8.360 nan 0.000 0.454 180 K N 0.827 121.316 120.400 0.148 0.000 2.044 180 K HA -0.109 4.212 4.320 0.002 0.000 0.210 180 K C 1.137 177.804 176.600 0.112 0.000 1.049 180 K CA 0.925 57.300 56.287 0.145 0.000 0.927 180 K CB -0.031 32.503 32.500 0.056 0.000 0.713 180 K HN -0.056 nan 8.250 nan 0.000 0.443 184 K N 1.374 121.880 120.400 0.177 0.000 2.025 184 K HA -0.055 4.266 4.320 0.002 0.000 0.207 184 K C 0.645 177.326 176.600 0.135 0.000 1.049 184 K CA 1.172 57.584 56.287 0.208 0.000 0.933 184 K CB 0.040 32.636 32.500 0.161 0.000 0.714 184 K HN 0.229 nan 8.250 nan 0.000 0.438 188 N N 1.065 119.548 118.700 -0.363 0.000 3.034 188 N HA 0.063 4.804 4.740 0.002 0.000 0.265 188 N C 0.267 175.662 175.510 -0.191 0.000 1.166 188 N CA 0.109 53.019 53.050 -0.233 0.000 1.081 188 N CB 0.010 38.494 38.487 -0.005 0.000 1.378 188 N HN 0.104 nan 8.380 nan 0.000 0.520 189 Y N 1.940 122.156 120.300 -0.140 0.000 2.114 189 Y HA 0.013 4.564 4.550 0.001 0.000 0.284 189 Y C -0.460 174.983 175.900 -0.761 0.000 1.143 189 Y CA 0.626 58.568 58.100 -0.264 0.000 1.135 189 Y CB -1.755 36.652 38.460 -0.088 0.000 0.980 189 Y HN 0.392 nan 8.280 nan 0.000 0.499 190 P HA -0.174 nan 4.420 nan 0.000 0.218 190 P C 1.400 178.395 177.300 -0.508 0.000 1.150 190 P CA 2.568 65.230 63.100 -0.730 0.000 0.841 190 P CB -0.179 31.341 31.700 -0.299 0.000 0.784 191 T N -2.375 111.946 114.554 -0.388 0.000 2.978 191 T HA -0.075 4.276 4.350 0.002 0.000 0.262 191 T C 1.817 176.331 174.700 -0.311 0.000 1.063 191 T CA 0.831 62.694 62.100 -0.396 0.000 1.140 191 T CB -1.074 67.402 68.868 -0.652 0.000 0.886 191 T HN 0.152 nan 8.240 nan 0.000 0.470 192 C N 1.155 120.338 119.300 -0.195 0.000 2.413 192 C HA -0.093 4.368 4.460 0.002 0.000 0.276 192 C C 2.412 177.474 174.990 0.120 0.000 1.236 192 C CA 0.230 59.249 59.018 0.003 0.000 1.735 192 C CB -1.295 26.525 27.740 0.134 0.000 2.031 192 C HN 0.562 nan 8.230 nan 0.000 0.474 193 Y N 1.833 122.181 120.300 0.081 0.000 2.151 193 Y HA -0.166 4.385 4.550 0.002 0.000 0.284 193 Y C 2.400 178.338 175.900 0.063 0.000 1.166 193 Y CA 0.748 58.947 58.100 0.165 0.000 1.163 193 Y CB -1.274 37.297 38.460 0.184 0.000 0.974 193 Y HN 0.344 nan 8.280 nan 0.000 0.511 194 K N 0.520 120.994 120.400 0.124 0.000 2.097 194 K HA -0.114 4.207 4.320 0.002 0.000 0.206 194 K C 1.800 178.382 176.600 -0.030 0.000 1.049 194 K CA 0.884 57.191 56.287 0.034 0.000 0.933 194 K CB -0.229 32.261 32.500 -0.018 0.000 0.717 194 K HN 0.295 nan 8.250 nan 0.000 0.442 195 K N 0.756 121.128 120.400 -0.046 0.000 2.148 195 K HA -0.087 4.234 4.320 0.002 0.000 0.204 195 K C 2.311 178.858 176.600 -0.088 0.000 1.050 195 K CA 0.630 56.868 56.287 -0.081 0.000 0.942 195 K CB -0.958 31.524 32.500 -0.031 0.000 0.724 195 K HN 0.157 nan 8.250 nan 0.000 0.446 196 C N 1.307 120.586 119.300 -0.036 0.000 2.432 196 C HA -0.070 4.391 4.460 0.002 0.000 0.277 196 C C 2.693 177.653 174.990 -0.051 0.000 1.249 196 C CA 0.356 59.338 59.018 -0.060 0.000 1.725 196 C CB -0.976 26.727 27.740 -0.062 0.000 2.028 196 C HN 0.390 nan 8.230 nan 0.000 0.477 197 I N 1.386 121.949 120.570 -0.013 0.000 2.151 197 I HA -0.261 3.910 4.170 0.002 0.000 0.243 197 I C 2.824 178.867 176.117 -0.122 0.000 1.080 197 I CA 1.943 63.221 61.300 -0.036 0.000 1.339 197 I CB -0.608 37.389 38.000 -0.005 0.000 1.039 197 I HN 0.430 nan 8.210 nan 0.000 0.409 198 A N -0.227 122.447 122.820 -0.244 0.000 1.933 198 A HA -0.264 4.057 4.320 0.002 0.000 0.218 198 A C 2.262 179.681 177.584 -0.275 0.000 1.175 198 A CA 1.622 53.376 52.037 -0.471 0.000 0.628 198 A CB -0.602 17.818 19.000 -0.967 0.000 0.814 198 A HN 0.479 nan 8.150 nan 0.000 0.444 199 Q N -0.661 119.028 119.800 -0.185 0.000 2.050 199 Q HA -0.119 4.222 4.340 0.002 0.000 0.202 199 Q C 2.182 178.123 176.000 -0.099 0.000 0.980 199 Q CA 1.741 57.474 55.803 -0.116 0.000 0.840 199 Q CB -0.288 28.389 28.738 -0.101 0.000 0.898 199 Q HN 0.483 nan 8.270 nan 0.000 0.424 200 V N 1.143 120.996 119.914 -0.102 0.000 2.295 200 V HA -0.282 3.839 4.120 0.002 0.000 0.246 200 V C 2.225 178.265 176.094 -0.088 0.000 1.049 200 V CA 1.544 63.783 62.300 -0.102 0.000 1.024 200 V CB -0.528 31.244 31.823 -0.085 0.000 0.648 200 V HN 0.382 nan 8.190 nan 0.000 0.447 201 L N -0.554 120.631 121.223 -0.062 0.000 2.042 201 L HA -0.187 4.154 4.340 0.002 0.000 0.210 201 L C 2.469 179.328 176.870 -0.018 0.000 1.076 201 L CA 1.277 56.107 54.840 -0.016 0.000 0.749 201 L CB -0.682 41.383 42.059 0.011 0.000 0.893 201 L HN 0.220 nan 8.230 nan 0.000 0.432 202 V N -0.856 119.037 119.914 -0.035 0.000 2.307 202 V HA -0.246 3.875 4.120 0.002 0.000 0.245 202 V C 2.558 178.595 176.094 -0.095 0.000 1.045 202 V CA 1.466 63.745 62.300 -0.035 0.000 1.024 202 V CB -0.426 31.434 31.823 0.061 0.000 0.651 202 V HN 0.454 nan 8.190 nan 0.000 0.449 203 Q N -0.336 119.416 119.800 -0.081 0.000 2.046 203 Q HA -0.069 4.272 4.340 0.002 0.000 0.200 203 Q C 2.292 178.216 176.000 -0.128 0.000 0.975 203 Q CA 1.475 57.221 55.803 -0.095 0.000 0.836 203 Q CB -0.485 28.189 28.738 -0.106 0.000 0.896 203 Q HN 0.540 nan 8.270 nan 0.000 0.428 204 L N -0.004 121.122 121.223 -0.162 0.000 2.079 204 L HA -0.211 4.130 4.340 0.002 0.000 0.210 204 L C 2.541 179.347 176.870 -0.107 0.000 1.081 204 L CA 1.122 55.831 54.840 -0.219 0.000 0.752 204 L CB -0.607 41.305 42.059 -0.245 0.000 0.896 204 L HN 0.360 nan 8.230 nan 0.000 0.433 205 H N 0.885 119.830 119.070 -0.209 0.000 2.423 205 H HA -0.065 4.492 4.556 0.002 0.000 0.297 205 H C 2.099 177.237 175.328 -0.316 0.000 1.075 205 H CA 1.262 57.128 56.048 -0.303 0.000 1.342 205 H CB 0.276 29.690 29.762 -0.580 0.000 1.395 205 H HN 0.298 nan 8.280 nan 0.000 0.530 206 R N 0.124 120.519 120.500 -0.176 0.000 2.316 206 R HA 0.096 4.437 4.340 0.002 0.000 0.202 206 R C 1.164 177.451 176.300 -0.022 0.000 1.029 206 R CA 0.565 56.617 56.100 -0.079 0.000 1.018 206 R CB 0.247 30.531 30.300 -0.026 0.000 0.888 206 R HN 0.267 nan 8.270 nan 0.000 0.471 207 A N 1.745 124.552 122.820 -0.021 0.000 2.832 207 A HA -0.190 4.131 4.320 0.002 0.000 0.280 207 A C 0.046 177.673 177.584 0.071 0.000 1.464 207 A CA 1.071 53.151 52.037 0.071 0.000 0.804 207 A CB -1.661 17.390 19.000 0.085 0.000 1.020 207 A HN 0.401 nan 8.150 nan 0.000 0.563 208 D N -1.161 119.246 120.400 0.012 0.000 2.639 208 D HA 0.340 4.981 4.640 0.002 0.000 0.233 208 D C 0.783 177.075 176.300 -0.014 0.000 1.161 208 D CA -0.386 53.624 54.000 0.017 0.000 1.003 208 D CB -0.335 40.463 40.800 -0.003 0.000 1.034 208 D HN 0.494 nan 8.370 nan 0.000 0.514 209 Y N 2.368 122.609 120.300 -0.098 0.000 2.151 209 Y HA -0.282 4.269 4.550 0.002 0.000 0.284 209 Y C 1.702 177.548 175.900 -0.090 0.000 1.166 209 Y CA 1.633 59.638 58.100 -0.158 0.000 1.163 209 Y CB -0.089 38.353 38.460 -0.031 0.000 0.974 209 Y HN 0.167 nan 8.280 nan 0.000 0.511 210 V N 0.396 120.276 119.914 -0.056 0.000 2.261 210 V HA -0.357 3.764 4.120 0.002 0.000 0.246 210 V C 2.724 178.719 176.094 -0.165 0.000 1.047 210 V CA 1.972 64.199 62.300 -0.123 0.000 1.015 210 V CB -1.649 30.175 31.823 0.003 0.000 0.642 210 V HN 0.577 nan 8.190 nan 0.000 0.446 211 A N -0.054 122.700 122.820 -0.111 0.000 1.917 211 A HA -0.204 4.117 4.320 0.002 0.000 0.219 211 A C 2.418 179.911 177.584 -0.153 0.000 1.182 211 A CA 2.373 54.348 52.037 -0.103 0.000 0.633 211 A CB -0.844 18.117 19.000 -0.065 0.000 0.819 211 A HN 0.616 nan 8.150 nan 0.000 0.448 212 A N -1.026 121.665 122.820 -0.216 0.000 1.902 212 A HA -0.232 4.089 4.320 0.002 0.000 0.217 212 A C 2.207 179.632 177.584 -0.264 0.000 1.181 212 A CA 1.858 53.749 52.037 -0.244 0.000 0.623 212 A CB -0.547 18.267 19.000 -0.310 0.000 0.818 212 A HN 0.676 nan 8.150 nan 0.000 0.443 213 Q N -0.569 119.010 119.800 -0.368 0.000 2.123 213 Q HA -0.175 4.166 4.340 0.002 0.000 0.199 213 Q C 2.084 177.990 176.000 -0.156 0.000 0.966 213 Q CA 1.696 57.313 55.803 -0.310 0.000 0.845 213 Q CB -0.118 28.343 28.738 -0.461 0.000 0.907 213 Q HN 0.638 nan 8.270 nan 0.000 0.439 214 K N -0.193 120.120 120.400 -0.145 0.000 2.044 214 K HA -0.203 4.118 4.320 0.002 0.000 0.210 214 K C 2.005 178.547 176.600 -0.097 0.000 1.049 214 K CA 1.974 58.206 56.287 -0.092 0.000 0.927 214 K CB -0.284 32.167 32.500 -0.081 0.000 0.713 214 K HN 0.319 nan 8.250 nan 0.000 0.443 215 C N -0.322 118.903 119.300 -0.124 0.000 2.413 215 C HA -0.096 4.365 4.460 0.002 0.000 0.276 215 C C 2.549 177.413 174.990 -0.211 0.000 1.248 215 C CA 0.734 59.662 59.018 -0.149 0.000 1.742 215 C CB -0.665 26.989 27.740 -0.143 0.000 2.017 215 C HN 0.346 nan 8.230 nan 0.000 0.481 216 V N 0.811 120.616 119.914 -0.181 0.000 2.307 216 V HA -0.201 3.920 4.120 0.002 0.000 0.245 216 V C 2.669 178.639 176.094 -0.208 0.000 1.045 216 V CA 1.994 64.152 62.300 -0.236 0.000 1.024 216 V CB -0.803 30.968 31.823 -0.085 0.000 0.651 216 V HN 0.492 nan 8.190 nan 0.000 0.449 217 R N 0.277 120.802 120.500 0.041 0.000 2.094 217 R HA -0.244 4.097 4.340 0.002 0.000 0.239 217 R C 2.339 178.713 176.300 0.123 0.000 1.137 217 R CA 2.341 58.588 56.100 0.244 0.000 0.943 217 R CB -0.323 30.041 30.300 0.107 0.000 0.850 217 R HN 0.615 nan 8.270 nan 0.000 0.433 218 E N -0.265 119.908 120.200 -0.045 0.000 2.118 218 E HA -0.152 4.199 4.350 0.002 0.000 0.195 218 E C 1.879 178.367 176.600 -0.186 0.000 0.992 218 E CA 1.681 58.028 56.400 -0.088 0.000 0.804 218 E CB 0.018 29.658 29.700 -0.100 0.000 0.741 218 E HN 0.321 nan 8.360 nan 0.000 0.458 219 S N -0.031 115.413 115.700 -0.427 0.000 2.481 219 S HA -0.075 4.396 4.470 0.002 0.000 0.231 219 S C 1.290 175.466 174.600 -0.708 0.000 0.996 219 S CA 0.365 58.083 58.200 -0.802 0.000 0.942 219 S CB -0.151 62.103 63.200 -1.578 0.000 0.768 219 S HN 0.315 nan 8.310 nan 0.000 0.520 220 Y N 2.349 122.499 120.300 -0.250 0.000 2.403 220 Y HA -0.128 4.423 4.550 0.001 0.000 0.291 220 Y C 2.745 178.637 175.900 -0.014 0.000 1.143 220 Y CA 1.010 59.136 58.100 0.044 0.000 1.257 220 Y CB -0.489 38.008 38.460 0.060 0.000 0.984 220 Y HN 0.360 nan 8.280 nan 0.000 0.550 221 S N -0.659 115.070 115.700 0.049 0.000 2.528 221 S HA 0.072 4.543 4.470 0.002 0.000 0.219 221 S C 0.547 175.111 174.600 -0.059 0.000 0.985 221 S CA -0.160 58.042 58.200 0.005 0.000 0.914 221 S CB -0.784 62.411 63.200 -0.008 0.000 0.776 221 S HN 0.253 nan 8.310 nan 0.000 0.526 222 I N 3.535 124.044 120.570 -0.100 0.000 2.517 222 I HA 0.231 4.402 4.170 0.002 0.000 0.285 222 I C -2.459 173.568 176.117 -0.150 0.000 1.106 222 I CA -2.295 58.911 61.300 -0.157 0.000 1.402 222 I CB 0.283 38.235 38.000 -0.079 0.000 1.399 222 I HN -0.028 nan 8.210 nan 0.000 0.535 223 P HA 0.001 nan 4.420 nan 0.000 0.262 223 P C 0.926 178.204 177.300 -0.037 0.000 1.182 223 P CA 0.683 63.634 63.100 -0.248 0.000 0.761 223 P CB 0.624 32.090 31.700 -0.390 0.000 0.795 224 G N 2.408 111.242 108.800 0.057 0.000 2.245 224 G HA2 -0.391 3.570 3.960 0.002 0.000 0.264 224 G HA3 -0.391 3.570 3.960 0.002 0.000 0.264 224 G C 0.824 175.674 174.900 -0.083 0.000 0.985 224 G CA 0.338 45.507 45.100 0.116 0.000 0.625 224 G HN 0.513 nan 8.290 nan 0.000 0.536 225 F N 2.285 122.035 119.950 -0.333 0.000 2.075 225 F HA 0.022 4.550 4.527 0.002 0.000 0.297 225 F C 2.642 178.186 175.800 -0.428 0.000 1.113 225 F CA 2.519 60.076 58.000 -0.738 0.000 1.218 225 F CB -0.424 38.279 39.000 -0.496 0.000 0.984 225 F HN 0.164 nan 8.300 nan 0.000 0.472 226 S N -0.001 115.625 115.700 -0.124 0.000 2.374 226 S HA -0.186 4.285 4.470 0.002 0.000 0.227 226 S C 2.047 176.520 174.600 -0.211 0.000 1.037 226 S CA 1.360 59.520 58.200 -0.068 0.000 1.024 226 S CB -1.142 62.155 63.200 0.161 0.000 0.861 226 S HN 0.612 nan 8.310 nan 0.000 0.456 227 G N 0.925 109.610 108.800 -0.192 0.000 2.985 227 G HA2 0.168 4.129 3.960 0.002 0.000 0.209 227 G HA3 0.168 4.129 3.960 0.002 0.000 0.209 227 G C 0.424 175.203 174.900 -0.202 0.000 1.165 227 G CA 0.274 45.283 45.100 -0.150 0.000 0.776 227 G HN 0.572 nan 8.290 nan 0.000 0.541 228 S N -0.282 115.198 115.700 -0.367 0.000 2.617 228 S HA 0.259 4.730 4.470 0.002 0.000 0.269 228 S C 1.113 175.539 174.600 -0.290 0.000 1.292 228 S CA -0.393 57.609 58.200 -0.330 0.000 1.010 228 S CB 1.569 64.431 63.200 -0.563 0.000 0.944 228 S HN 0.133 nan 8.310 nan 0.000 0.536 229 E N 1.637 121.740 120.200 -0.161 0.000 2.153 229 E HA -0.161 4.189 4.350 0.002 0.000 0.194 229 E C 1.254 177.762 176.600 -0.153 0.000 0.988 229 E CA 1.541 57.869 56.400 -0.121 0.000 0.811 229 E CB -0.656 29.013 29.700 -0.052 0.000 0.746 229 E HN 0.794 nan 8.360 nan 0.000 0.466 230 D N 0.308 120.603 120.400 -0.176 0.000 2.149 230 D HA -0.145 4.496 4.640 0.002 0.000 0.198 230 D C 2.024 178.156 176.300 -0.279 0.000 0.990 230 D CA 1.086 55.001 54.000 -0.143 0.000 0.839 230 D CB -0.320 40.465 40.800 -0.024 0.000 0.948 230 D HN 0.205 nan 8.370 nan 0.000 0.460 231 C N 0.493 119.434 119.300 -0.599 0.000 2.500 231 C HA 0.209 4.670 4.460 0.002 0.000 0.279 231 C C 2.850 177.651 174.990 -0.316 0.000 1.288 231 C CA 0.933 59.502 59.018 -0.748 0.000 1.710 231 C CB -1.082 25.866 27.740 -1.319 0.000 2.052 231 C HN 0.327 nan 8.230 nan 0.000 0.488 232 A N 0.832 123.505 122.820 -0.244 0.000 1.917 232 A HA 0.007 4.328 4.320 0.002 0.000 0.219 232 A C 2.499 180.042 177.584 -0.069 0.000 1.182 232 A CA 2.523 54.490 52.037 -0.117 0.000 0.633 232 A CB -1.258 17.684 19.000 -0.096 0.000 0.819 232 A HN 0.919 nan 8.150 nan 0.000 0.448 233 A N -0.451 122.326 122.820 -0.072 0.000 1.883 233 A HA -0.083 4.238 4.320 0.002 0.000 0.217 233 A C 2.177 179.755 177.584 -0.011 0.000 1.186 233 A CA 1.622 53.642 52.037 -0.028 0.000 0.624 233 A CB -0.589 18.401 19.000 -0.018 0.000 0.822 233 A HN 0.487 nan 8.150 nan 0.000 0.444 234 L N -1.092 120.116 121.223 -0.025 0.000 2.217 234 L HA -0.131 4.210 4.340 0.002 0.000 0.211 234 L C 2.542 179.425 176.870 0.021 0.000 1.107 234 L CA 1.138 55.981 54.840 0.004 0.000 0.783 234 L CB -0.419 41.652 42.059 0.020 0.000 0.919 234 L HN 0.495 nan 8.230 nan 0.000 0.442 235 E N 0.026 120.236 120.200 0.017 0.000 2.046 235 E HA -0.202 4.149 4.350 0.002 0.000 0.190 235 E C 1.657 178.292 176.600 0.059 0.000 0.982 235 E CA 1.185 57.616 56.400 0.052 0.000 0.800 235 E CB 0.033 29.768 29.700 0.059 0.000 0.756 235 E HN 0.379 nan 8.360 nan 0.000 0.449 236 D N 0.699 121.123 120.400 0.039 0.000 2.123 236 D HA -0.170 4.471 4.640 0.002 0.000 0.196 236 D C 1.845 178.185 176.300 0.067 0.000 0.992 236 D CA 0.638 54.665 54.000 0.045 0.000 0.833 236 D CB -0.184 40.633 40.800 0.028 0.000 0.954 236 D HN 0.036 nan 8.370 nan 0.000 0.455 237 L N 0.287 121.549 121.223 0.065 0.000 2.017 237 L HA -0.092 4.249 4.340 0.002 0.000 0.208 237 L C 2.075 179.030 176.870 0.141 0.000 1.073 237 L CA 1.473 56.366 54.840 0.088 0.000 0.745 237 L CB -0.600 41.497 42.059 0.063 0.000 0.894 237 L HN 0.050 nan 8.230 nan 0.000 0.432 238 L N -0.844 120.459 121.223 0.134 0.000 2.017 238 L HA -0.241 4.100 4.340 0.002 0.000 0.208 238 L C 2.697 179.735 176.870 0.280 0.000 1.073 238 L CA 1.752 56.730 54.840 0.230 0.000 0.745 238 L CB -0.713 41.438 42.059 0.154 0.000 0.894 238 L HN 0.480 nan 8.230 nan 0.000 0.432 239 Q N 0.233 120.140 119.800 0.178 0.000 2.096 239 Q HA -0.269 4.072 4.340 0.002 0.000 0.204 239 Q C 2.221 178.289 176.000 0.113 0.000 0.982 239 Q CA 2.077 57.962 55.803 0.136 0.000 0.850 239 Q CB -0.102 28.689 28.738 0.089 0.000 0.901 239 Q HN 0.530 nan 8.270 nan 0.000 0.422 240 A N -0.376 122.511 122.820 0.112 0.000 1.969 240 A HA -0.180 4.141 4.320 0.002 0.000 0.218 240 A C 1.823 179.459 177.584 0.087 0.000 1.169 240 A CA 1.148 53.233 52.037 0.079 0.000 0.635 240 A CB -0.849 18.193 19.000 0.071 0.000 0.810 240 A HN 0.667 nan 8.150 nan 0.000 0.445 241 Y N 0.569 120.881 120.300 0.020 0.000 2.293 241 Y HA -0.155 4.396 4.550 0.002 0.000 0.291 241 Y C 2.017 177.844 175.900 -0.121 0.000 1.137 241 Y CA 1.847 59.940 58.100 -0.013 0.000 1.202 241 Y CB -0.158 38.345 38.460 0.072 0.000 0.990 241 Y HN 0.485 nan 8.280 nan 0.000 0.537 242 D N -0.317 120.122 120.400 0.065 0.000 2.085 242 D HA -0.158 4.483 4.640 0.002 0.000 0.199 242 D C 1.540 177.769 176.300 -0.118 0.000 0.981 242 D CA 1.630 55.549 54.000 -0.136 0.000 0.834 242 D CB -0.106 40.657 40.800 -0.062 0.000 0.992 242 D HN 0.454 nan 8.370 nan 0.000 0.457 243 E N -0.072 120.097 120.200 -0.052 0.000 2.516 243 E HA -0.057 4.294 4.350 0.002 0.000 0.199 243 E C 0.104 176.658 176.600 -0.077 0.000 1.069 243 E CA 0.118 56.486 56.400 -0.052 0.000 0.876 243 E CB 0.003 29.691 29.700 -0.020 0.000 0.843 243 E HN 0.373 nan 8.360 nan 0.000 0.530 244 Q N 0.735 120.464 119.800 -0.119 0.000 2.481 244 Q HA -0.190 4.151 4.340 0.002 0.000 0.272 244 Q C -0.490 175.454 176.000 -0.093 0.000 1.157 244 Q CA 0.577 56.290 55.803 -0.149 0.000 0.935 244 Q CB -1.308 27.337 28.738 -0.155 0.000 1.338 244 Q HN 0.207 nan 8.270 nan 0.000 0.494 245 D N 0.791 121.158 120.400 -0.056 0.000 2.453 245 D HA 0.069 4.710 4.640 0.002 0.000 0.223 245 D C 0.907 177.192 176.300 -0.026 0.000 1.183 245 D CA 0.190 54.172 54.000 -0.032 0.000 0.933 245 D CB 0.596 41.389 40.800 -0.011 0.000 1.038 245 D HN 0.285 nan 8.370 nan 0.000 0.513 246 E N 2.781 122.961 120.200 -0.034 0.000 2.058 246 E HA -0.245 4.105 4.350 0.002 0.000 0.194 246 E C 1.353 177.949 176.600 -0.007 0.000 0.997 246 E CA 0.949 57.333 56.400 -0.026 0.000 0.801 246 E CB 0.215 29.896 29.700 -0.032 0.000 0.746 246 E HN 0.687 nan 8.360 nan 0.000 0.450 247 E N 0.179 120.375 120.200 -0.006 0.000 2.086 247 E HA -0.283 4.068 4.350 0.002 0.000 0.200 247 E C 2.244 178.849 176.600 0.009 0.000 1.012 247 E CA 1.482 57.883 56.400 0.001 0.000 0.812 247 E CB -0.006 29.694 29.700 -0.000 0.000 0.743 247 E HN 0.247 nan 8.360 nan 0.000 0.453 248 Q N 0.146 119.952 119.800 0.010 0.000 2.124 248 Q HA -0.158 4.183 4.340 0.002 0.000 0.202 248 Q C 2.461 178.480 176.000 0.031 0.000 0.977 248 Q CA 1.233 57.048 55.803 0.020 0.000 0.850 248 Q CB -0.093 28.657 28.738 0.022 0.000 0.901 248 Q HN 0.420 nan 8.270 nan 0.000 0.429 249 L N 0.112 121.355 121.223 0.033 0.000 2.109 249 L HA -0.132 4.209 4.340 0.002 0.000 0.207 249 L C 2.136 179.034 176.870 0.047 0.000 1.086 249 L CA 0.769 55.641 54.840 0.052 0.000 0.760 249 L CB -0.100 41.993 42.059 0.057 0.000 0.910 249 L HN 0.155 nan 8.230 nan 0.000 0.437 250 L N -0.382 120.860 121.223 0.032 0.000 2.027 250 L HA -0.194 4.147 4.340 0.002 0.000 0.206 250 L C 2.806 179.694 176.870 0.030 0.000 1.074 250 L CA 1.525 56.383 54.840 0.030 0.000 0.745 250 L CB -0.652 41.419 42.059 0.020 0.000 0.898 250 L HN 0.299 nan 8.230 nan 0.000 0.433 251 R N 0.318 120.834 120.500 0.026 0.000 2.094 251 R HA -0.187 4.154 4.340 0.002 0.000 0.239 251 R C 2.206 178.526 176.300 0.032 0.000 1.137 251 R CA 2.135 58.251 56.100 0.026 0.000 0.943 251 R CB -0.475 29.838 30.300 0.022 0.000 0.850 251 R HN 0.117 nan 8.270 nan 0.000 0.433 252 V N 0.338 120.274 119.914 0.036 0.000 2.287 252 V HA -0.320 3.801 4.120 0.002 0.000 0.248 252 V C 2.385 178.506 176.094 0.045 0.000 1.053 252 V CA 1.879 64.203 62.300 0.040 0.000 1.027 252 V CB -0.499 31.350 31.823 0.043 0.000 0.646 252 V HN 0.586 nan 8.190 nan 0.000 0.447 253 C N -0.407 118.923 119.300 0.049 0.000 2.485 253 C HA 0.006 4.467 4.460 0.002 0.000 0.283 253 C C 2.246 177.262 174.990 0.045 0.000 1.478 253 C CA 0.700 59.750 59.018 0.053 0.000 1.741 253 C CB -1.603 26.174 27.740 0.060 0.000 1.675 253 C HN 0.490 nan 8.230 nan 0.000 0.573 254 R N 0.004 120.527 120.500 0.039 0.000 2.572 254 R HA 0.074 4.415 4.340 0.002 0.000 0.370 254 R C 0.642 176.965 176.300 0.038 0.000 1.005 254 R CA -0.056 56.062 56.100 0.030 0.000 1.146 254 R CB 0.382 30.697 30.300 0.024 0.000 1.390 254 R HN 0.476 nan 8.270 nan 0.000 0.553 255 S N 0.288 116.017 115.700 0.048 0.000 2.585 255 S HA 0.192 4.662 4.470 0.002 0.000 0.273 255 S C -1.765 172.893 174.600 0.097 0.000 1.339 255 S CA -1.114 57.123 58.200 0.062 0.000 1.028 255 S CB 1.297 64.528 63.200 0.051 0.000 0.906 255 S HN -0.194 nan 8.310 nan 0.000 0.528 256 P HA -0.110 nan 4.420 nan 0.000 0.216 256 P C 1.638 179.094 177.300 0.260 0.000 1.153 256 P CA 0.912 64.182 63.100 0.283 0.000 0.858 256 P CB -0.046 31.781 31.700 0.212 0.000 0.789 257 L N -1.227 120.077 121.223 0.136 0.000 2.089 257 L HA -0.206 4.135 4.340 0.002 0.000 0.213 257 L C 2.089 179.031 176.870 0.121 0.000 1.079 257 L CA 1.654 56.558 54.840 0.106 0.000 0.758 257 L CB -0.488 41.607 42.059 0.060 0.000 0.891 257 L HN -0.072 nan 8.230 nan 0.000 0.433 258 V N -1.632 118.347 119.914 0.107 0.000 2.672 258 V HA -0.141 3.980 4.120 0.002 0.000 0.242 258 V C 2.489 178.635 176.094 0.086 0.000 1.059 258 V CA 1.553 63.907 62.300 0.091 0.000 1.081 258 V CB -0.209 31.656 31.823 0.069 0.000 0.752 258 V HN 0.596 nan 8.190 nan 0.000 0.472 259 T N -2.215 112.376 114.554 0.061 0.000 2.962 259 T HA -0.076 4.274 4.350 0.002 0.000 0.270 259 T C 0.837 175.455 174.700 -0.135 0.000 1.088 259 T CA 0.785 62.856 62.100 -0.048 0.000 1.127 259 T CB -0.414 68.381 68.868 -0.122 0.000 0.883 259 T HN 0.348 nan 8.240 nan 0.000 0.493 263 N N 0.486 119.139 118.700 -0.078 0.000 2.049 263 N HA -0.203 4.538 4.740 0.002 0.000 0.198 263 N C 0.835 176.288 175.510 -0.096 0.000 1.030 263 N CA 1.393 54.398 53.050 -0.075 0.000 0.870 263 N CB 0.094 38.541 38.487 -0.067 0.000 1.045 263 N HN 0.445 nan 8.380 nan 0.000 0.434 264 D N -0.196 120.084 120.400 -0.200 0.000 2.218 264 D HA -0.147 4.494 4.640 0.002 0.000 0.204 264 D C 1.349 177.588 176.300 -0.102 0.000 0.976 264 D CA 1.132 55.011 54.000 -0.203 0.000 0.853 264 D CB -0.096 40.517 40.800 -0.313 0.000 0.939 264 D HN 0.455 nan 8.370 nan 0.000 0.481 265 Y N 1.044 121.358 120.300 0.024 0.000 2.397 265 Y HA 0.181 4.731 4.550 0.001 0.000 0.292 265 Y C 2.540 178.456 175.900 0.026 0.000 1.115 265 Y CA -0.117 58.001 58.100 0.030 0.000 1.208 265 Y CB -0.849 37.630 38.460 0.032 0.000 1.046 265 Y HN -0.110 nan 8.280 nan 0.000 0.552 266 A N 0.552 123.458 122.820 0.145 0.000 1.902 266 A HA -0.203 4.118 4.320 0.002 0.000 0.217 266 A C 2.177 179.797 177.584 0.060 0.000 1.181 266 A CA 1.804 53.889 52.037 0.080 0.000 0.623 266 A CB -0.515 18.497 19.000 0.021 0.000 0.818 266 A HN 0.376 nan 8.150 nan 0.000 0.443 267 K N -0.953 119.474 120.400 0.045 0.000 2.057 267 K HA -0.076 4.245 4.320 0.002 0.000 0.207 267 K C 1.858 178.501 176.600 0.072 0.000 1.049 267 K CA 1.272 57.584 56.287 0.042 0.000 0.931 267 K CB -0.339 32.174 32.500 0.021 0.000 0.714 267 K HN 0.338 nan 8.250 nan 0.000 0.440 268 L N 0.967 122.242 121.223 0.088 0.000 2.079 268 L HA -0.177 4.164 4.340 0.002 0.000 0.210 268 L C 2.143 179.098 176.870 0.142 0.000 1.081 268 L CA 1.795 56.688 54.840 0.089 0.000 0.752 268 L CB -0.628 41.497 42.059 0.110 0.000 0.896 268 L HN 0.167 nan 8.230 nan 0.000 0.433 269 A N -0.872 122.022 122.820 0.125 0.000 1.969 269 A HA -0.138 4.183 4.320 0.002 0.000 0.218 269 A C 2.123 179.767 177.584 0.101 0.000 1.169 269 A CA 1.479 53.584 52.037 0.113 0.000 0.635 269 A CB -0.646 18.408 19.000 0.091 0.000 0.810 269 A HN 0.382 nan 8.150 nan 0.000 0.445 270 I N 0.951 121.572 120.570 0.086 0.000 2.361 270 I HA -0.160 4.011 4.170 0.002 0.000 0.251 270 I C 2.470 178.638 176.117 0.086 0.000 1.133 270 I CA 2.059 63.400 61.300 0.068 0.000 1.413 270 I CB -1.119 36.910 38.000 0.049 0.000 1.073 270 I HN 0.514 nan 8.210 nan 0.000 0.424 271 S N -0.129 115.648 115.700 0.128 0.000 2.575 271 S HA 0.070 4.541 4.470 0.002 0.000 0.215 271 S C 0.752 175.438 174.600 0.144 0.000 0.966 271 S CA -0.340 57.952 58.200 0.154 0.000 0.911 271 S CB -0.387 62.949 63.200 0.226 0.000 0.780 271 S HN 0.161 nan 8.310 nan 0.000 0.514 272 L N 2.800 124.102 121.223 0.132 0.000 2.410 272 L HA 0.413 4.754 4.340 0.002 0.000 0.273 272 L C -0.226 176.664 176.870 0.034 0.000 1.152 272 L CA 0.606 55.490 54.840 0.072 0.000 0.855 272 L CB 0.403 42.532 42.059 0.116 0.000 1.129 272 L HN 0.175 nan 8.230 nan 0.000 0.463 273 K N 3.151 123.545 120.400 -0.009 0.000 2.318 273 K HA 0.472 4.793 4.320 0.002 0.000 0.249 273 K C -1.188 175.369 176.600 -0.072 0.000 0.942 273 K CA -1.066 55.203 56.287 -0.029 0.000 0.808 273 K CB 2.261 34.733 32.500 -0.046 0.000 1.189 273 K HN 0.396 nan 8.250 nan 0.000 0.428 274 V N 3.981 123.826 119.914 -0.115 0.000 2.752 274 V HA 0.012 4.133 4.120 0.002 0.000 0.306 274 V C -1.725 174.194 176.094 -0.291 0.000 1.099 274 V CA -0.766 61.380 62.300 -0.256 0.000 1.240 274 V CB -0.025 31.690 31.823 -0.179 0.000 0.887 274 V HN 0.689 nan 8.190 nan 0.000 0.499 275 P HA 0.000 nan 4.420 nan 0.000 0.216 275 P CA 0.000 62.914 63.100 -0.310 0.000 0.800 275 P CB 0.000 31.464 31.700 -0.393 0.000 0.726