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 3ae3_1_B DATA FIRST_RESID 9 DATA SEQUENCE PRIKKFAIYR WDPDKTGDKP HMQTYEIDLN NCGPMVLDAL IKIKNEIDST DATA SEQUENCE LTFRRSCREG ICGSCAMNIN GGNTLACTRR IDTNLDKVSK IYPLPHMYVI DATA SEQUENCE KDLVPDLSNF YAQYKSIEPY LKKKDESQEG KQQYLQSIEE REKLDGLYEC DATA SEQUENCE ILCACCSTSC PSYWWNGDKY LGPAVLMQAY RWMIDSRDDF TEERLAKLQD DATA SEQUENCE PFSLYRCHTI MNCTGTCPKG LNPGKAIAEI KKMMATYKE 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 9 P HA 0.000 nan 4.420 nan 0.000 0.216 9 P C 0.000 177.308 177.300 0.013 0.000 1.155 9 P CA 0.000 63.108 63.100 0.013 0.000 0.800 9 P CB 0.000 31.707 31.700 0.012 0.000 0.726 10 R N 1.698 122.207 120.500 0.015 0.000 2.221 10 R HA 0.631 4.970 4.340 -0.001 0.000 0.327 10 R C -0.019 176.292 176.300 0.018 0.000 1.033 10 R CA -0.359 55.748 56.100 0.012 0.000 0.887 10 R CB 1.036 31.343 30.300 0.011 0.000 1.057 10 R HN 0.310 nan 8.270 nan 0.000 0.455 11 I N 2.439 123.016 120.570 0.010 0.000 2.377 11 I HA 0.362 4.531 4.170 -0.001 0.000 0.293 11 I C -0.122 175.985 176.117 -0.016 0.000 0.987 11 I CA -0.842 60.467 61.300 0.015 0.000 1.185 11 I CB 1.582 39.591 38.000 0.015 0.000 1.341 11 I HN 0.297 nan 8.210 nan 0.000 0.455 12 K N 5.883 126.270 120.400 -0.021 0.000 2.324 12 K HA 0.484 4.803 4.320 -0.001 0.000 0.253 12 K C -1.147 175.314 176.600 -0.231 0.000 0.932 12 K CA -0.620 55.573 56.287 -0.157 0.000 0.799 12 K CB 1.435 33.810 32.500 -0.208 0.000 1.154 12 K HN 0.392 nan 8.250 nan 0.000 0.425 13 K N 3.355 123.570 120.400 -0.308 0.000 2.172 13 K HA 0.371 4.690 4.320 -0.001 0.000 0.276 13 K C -0.957 175.384 176.600 -0.431 0.000 1.013 13 K CA -0.492 55.664 56.287 -0.217 0.000 0.913 13 K CB 0.816 33.250 32.500 -0.111 0.000 1.055 13 K HN 0.394 nan 8.250 nan 0.000 0.461 14 F N 1.026 121.002 119.950 0.042 0.000 2.477 14 F HA 0.348 4.875 4.527 -0.001 0.000 0.335 14 F C 0.051 175.872 175.800 0.034 0.000 1.130 14 F CA -0.893 57.134 58.000 0.044 0.000 0.948 14 F CB 1.856 40.900 39.000 0.073 0.000 1.154 14 F HN 0.463 nan 8.300 nan 0.000 0.439 15 A N 5.939 128.839 122.820 0.133 0.000 2.280 15 A HA 0.766 5.086 4.320 -0.001 0.000 0.320 15 A C -0.593 176.976 177.584 -0.024 0.000 1.366 15 A CA -0.370 51.685 52.037 0.031 0.000 0.938 15 A CB -0.186 18.806 19.000 -0.013 0.000 1.157 15 A HN 0.749 nan 8.150 nan 0.000 0.536 16 I N 2.041 122.617 120.570 0.009 0.000 2.433 16 I HA 0.211 4.380 4.170 -0.001 0.000 0.292 16 I C -0.429 175.658 176.117 -0.051 0.000 1.001 16 I CA -0.857 60.437 61.300 -0.010 0.000 1.119 16 I CB 1.654 39.735 38.000 0.135 0.000 1.289 16 I HN 0.708 nan 8.210 nan 0.000 0.438 17 Y N 6.934 127.088 120.300 -0.244 0.000 2.526 17 Y HA 0.247 4.796 4.550 -0.001 0.000 0.330 17 Y C -0.194 175.662 175.900 -0.072 0.000 1.156 17 Y CA 0.259 58.265 58.100 -0.157 0.000 1.419 17 Y CB 0.293 38.698 38.460 -0.092 0.000 1.250 17 Y HN 0.424 nan 8.280 nan 0.000 0.540 18 R N 5.199 125.407 120.500 -0.487 0.000 2.686 18 R HA 0.306 4.646 4.340 -0.001 0.000 0.283 18 R C -2.111 173.978 176.300 -0.352 0.000 0.978 18 R CA -0.904 54.991 56.100 -0.341 0.000 0.897 18 R CB 1.914 31.965 30.300 -0.415 0.000 1.192 18 R HN 0.899 nan 8.270 nan 0.000 0.457 19 W N 1.825 122.995 121.300 -0.216 0.000 3.624 19 W HA 0.238 4.897 4.660 -0.001 0.000 0.312 19 W C -1.627 174.900 176.519 0.013 0.000 1.203 19 W CA -0.555 56.734 57.345 -0.092 0.000 1.225 19 W CB 1.551 31.004 29.460 -0.011 0.000 1.321 19 W HN 0.492 nan 8.180 nan 0.000 0.506 20 D N 6.729 126.741 120.400 -0.646 0.000 2.440 20 D HA 0.446 5.085 4.640 -0.001 0.000 0.239 20 D C -1.344 174.272 176.300 -1.140 0.000 1.084 20 D CA -2.105 51.505 54.000 -0.650 0.000 0.843 20 D CB 2.722 43.346 40.800 -0.294 0.000 1.097 20 D HN 0.067 nan 8.370 nan 0.000 0.531 21 P HA 0.022 nan 4.420 nan 0.000 0.233 21 P C -0.445 176.610 177.300 -0.409 0.000 1.167 21 P CA 0.509 63.012 63.100 -0.994 0.000 0.770 21 P CB 0.410 31.756 31.700 -0.591 0.000 0.837 22 D N -0.197 120.011 120.400 -0.320 0.000 3.058 22 D HA 0.140 4.779 4.640 -0.001 0.000 0.272 22 D C 0.736 176.950 176.300 -0.142 0.000 1.350 22 D CA 0.128 54.026 54.000 -0.171 0.000 0.863 22 D CB -0.002 40.723 40.800 -0.124 0.000 1.064 22 D HN 0.064 nan 8.370 nan 0.000 0.488 23 K N 0.430 120.737 120.400 -0.156 0.000 2.644 23 K HA 0.067 4.386 4.320 -0.001 0.000 0.198 23 K C -0.776 175.792 176.600 -0.053 0.000 1.113 23 K CA -0.129 56.098 56.287 -0.101 0.000 1.073 23 K CB 0.432 32.863 32.500 -0.116 0.000 0.811 23 K HN -0.032 nan 8.250 nan 0.000 0.508 24 T N 0.806 115.337 114.554 -0.038 0.000 2.481 24 T HA -0.158 4.192 4.350 -0.001 0.000 0.509 24 T C 0.419 175.135 174.700 0.027 0.000 0.816 24 T CA 0.838 62.937 62.100 -0.001 0.000 2.695 24 T CB -1.440 67.426 68.868 -0.003 0.000 1.693 24 T HN 0.708 nan 8.240 nan 0.000 0.491 25 G N 1.895 110.733 108.800 0.064 0.000 2.350 25 G HA2 -0.191 3.768 3.960 -0.001 0.000 0.298 25 G HA3 -0.191 3.768 3.960 -0.001 0.000 0.298 25 G C -0.250 174.726 174.900 0.127 0.000 1.037 25 G CA 0.218 45.383 45.100 0.109 0.000 1.074 25 G HN 1.124 nan 8.290 nan 0.000 0.511 26 D N 0.623 121.116 120.400 0.154 0.000 2.308 26 D HA 0.394 5.033 4.640 -0.001 0.000 0.251 26 D C 1.095 177.620 176.300 0.374 0.000 1.127 26 D CA -0.403 53.700 54.000 0.172 0.000 0.876 26 D CB 0.544 41.364 40.800 0.032 0.000 1.176 26 D HN 0.565 nan 8.370 nan 0.000 0.446 27 K N 3.101 123.663 120.400 0.269 0.000 2.218 27 K HA 0.447 4.767 4.320 -0.001 0.000 0.276 27 K C -2.615 174.202 176.600 0.361 0.000 1.022 27 K CA -1.797 54.642 56.287 0.254 0.000 0.946 27 K CB 0.777 33.353 32.500 0.127 0.000 1.000 27 K HN 0.164 nan 8.250 nan 0.000 0.468 28 P HA 0.056 nan 4.420 nan 0.000 0.276 28 P C -0.977 176.296 177.300 -0.045 0.000 1.253 28 P CA 0.271 63.353 63.100 -0.030 0.000 0.766 28 P CB 0.330 31.934 31.700 -0.160 0.000 0.845 29 H N 1.948 120.880 119.070 -0.231 0.000 2.977 29 H HA 0.522 5.077 4.556 -0.001 0.000 0.350 29 H C -1.009 174.216 175.328 -0.172 0.000 1.238 29 H CA -1.176 54.788 56.048 -0.140 0.000 1.124 29 H CB 0.788 30.513 29.762 -0.062 0.000 1.866 29 H HN 0.101 nan 8.280 nan 0.000 0.550 30 M N 1.678 121.269 119.600 -0.015 0.000 2.264 30 M HA 0.306 4.785 4.480 -0.001 0.000 0.352 30 M C -0.115 176.177 176.300 -0.014 0.000 1.173 30 M CA -0.181 55.083 55.300 -0.060 0.000 1.075 30 M CB 1.328 33.926 32.600 -0.003 0.000 1.621 30 M HN 0.689 nan 8.290 nan 0.000 0.457 31 Q N 1.125 120.874 119.800 -0.085 0.000 2.353 31 Q HA 0.527 4.866 4.340 -0.001 0.000 0.268 31 Q C -1.219 174.604 176.000 -0.295 0.000 1.045 31 Q CA -0.401 55.306 55.803 -0.161 0.000 0.811 31 Q CB 2.001 30.633 28.738 -0.178 0.000 1.305 31 Q HN 0.732 nan 8.270 nan 0.000 0.447 32 T N 2.928 117.268 114.554 -0.357 0.000 2.829 32 T HA 0.495 4.844 4.350 -0.001 0.000 0.282 32 T C -1.187 173.230 174.700 -0.471 0.000 0.990 32 T CA -0.222 61.718 62.100 -0.266 0.000 1.028 32 T CB 0.374 69.173 68.868 -0.115 0.000 0.951 32 T HN 0.357 nan 8.240 nan 0.000 0.460 33 Y N 1.158 121.519 120.300 0.102 0.000 2.406 33 Y HA 0.391 4.941 4.550 -0.001 0.000 0.340 33 Y C 0.363 176.366 175.900 0.172 0.000 0.975 33 Y CA -1.222 56.946 58.100 0.113 0.000 1.056 33 Y CB 1.667 40.180 38.460 0.088 0.000 1.210 33 Y HN 0.619 nan 8.280 nan 0.000 0.448 34 E N 3.811 124.166 120.200 0.258 0.000 2.158 34 E HA 0.645 4.994 4.350 -0.001 0.000 0.271 34 E C -1.276 175.438 176.600 0.191 0.000 0.911 34 E CA -0.754 55.760 56.400 0.191 0.000 0.767 34 E CB 2.236 31.994 29.700 0.095 0.000 1.120 34 E HN 0.340 nan 8.360 nan 0.000 0.405 35 I N 2.212 122.908 120.570 0.210 0.000 2.619 35 I HA 0.157 4.326 4.170 -0.001 0.000 0.292 35 I C -0.748 175.449 176.117 0.133 0.000 1.100 35 I CA -0.979 60.429 61.300 0.180 0.000 1.043 35 I CB 1.902 40.042 38.000 0.232 0.000 1.239 35 I HN 0.709 nan 8.210 nan 0.000 0.420 36 D N 5.179 125.631 120.400 0.087 0.000 2.371 36 D HA 0.203 4.842 4.640 -0.001 0.000 0.256 36 D C 1.059 177.398 176.300 0.067 0.000 1.193 36 D CA 0.022 54.060 54.000 0.063 0.000 0.881 36 D CB 0.933 41.760 40.800 0.044 0.000 1.143 36 D HN 0.427 nan 8.370 nan 0.000 0.473 37 L N 3.368 124.629 121.223 0.063 0.000 2.395 37 L HA -0.038 4.301 4.340 -0.001 0.000 0.218 37 L C 1.434 178.330 176.870 0.042 0.000 1.130 37 L CA 0.315 55.193 54.840 0.063 0.000 0.826 37 L CB -0.291 41.803 42.059 0.058 0.000 0.941 37 L HN 0.449 nan 8.230 nan 0.000 0.451 38 N N 0.493 119.212 118.700 0.033 0.000 2.331 38 N HA -0.120 4.619 4.740 -0.001 0.000 0.180 38 N C 0.800 176.323 175.510 0.022 0.000 1.019 38 N CA 0.947 54.011 53.050 0.024 0.000 0.881 38 N CB -0.242 38.257 38.487 0.019 0.000 0.972 38 N HN 0.375 nan 8.380 nan 0.000 0.435 39 N N -0.848 117.867 118.700 0.024 0.000 2.320 39 N HA 0.188 4.927 4.740 -0.001 0.000 0.237 39 N C -0.984 174.537 175.510 0.018 0.000 1.129 39 N CA -0.172 52.890 53.050 0.019 0.000 0.854 39 N CB 0.510 39.008 38.487 0.019 0.000 1.083 39 N HN 0.064 nan 8.380 nan 0.000 0.504 40 C N -0.433 118.880 119.300 0.022 0.000 2.888 40 C HA 0.715 5.174 4.460 -0.001 0.000 0.308 40 C C 0.906 175.906 174.990 0.017 0.000 1.213 40 C CA -0.608 58.421 59.018 0.017 0.000 1.461 40 C CB 0.347 28.106 27.740 0.031 0.000 1.934 40 C HN 0.442 nan 8.230 nan 0.000 0.474 41 G N 3.726 112.529 108.800 0.006 0.000 2.684 41 G HA2 0.393 4.352 3.960 -0.001 0.000 0.255 41 G HA3 0.393 4.352 3.960 -0.001 0.000 0.255 41 G C -1.726 173.183 174.900 0.016 0.000 1.219 41 G CA -0.406 44.698 45.100 0.007 0.000 0.901 41 G HN 0.621 nan 8.290 nan 0.000 0.548 42 P HA 0.010 nan 4.420 nan 0.000 0.218 42 P C 0.795 178.111 177.300 0.027 0.000 1.152 42 P CA 0.882 63.996 63.100 0.023 0.000 0.826 42 P CB 0.174 31.884 31.700 0.016 0.000 0.790 43 M N -1.228 118.378 119.600 0.011 0.000 2.283 43 M HA 0.086 4.565 4.480 -0.001 0.000 0.314 43 M C 1.545 177.836 176.300 -0.015 0.000 1.153 43 M CA -0.576 54.725 55.300 0.003 0.000 1.084 43 M CB 0.240 32.835 32.600 -0.008 0.000 1.468 43 M HN -0.313 nan 8.290 nan 0.000 0.474 44 V N 1.244 121.145 119.914 -0.022 0.000 2.427 44 V HA -0.234 3.885 4.120 -0.001 0.000 0.248 44 V C 2.164 178.146 176.094 -0.187 0.000 1.051 44 V CA 1.288 63.543 62.300 -0.074 0.000 1.048 44 V CB -0.798 31.005 31.823 -0.035 0.000 0.666 44 V HN 0.763 nan 8.190 nan 0.000 0.456 45 L N 0.563 121.702 121.223 -0.141 0.000 2.083 45 L HA -0.184 4.156 4.340 -0.001 0.000 0.209 45 L C 2.147 178.933 176.870 -0.141 0.000 1.083 45 L CA 2.007 56.750 54.840 -0.161 0.000 0.752 45 L CB -0.868 41.152 42.059 -0.065 0.000 0.899 45 L HN 0.328 nan 8.230 nan 0.000 0.433 46 D N -0.151 120.192 120.400 -0.095 0.000 2.149 46 D HA -0.201 4.439 4.640 -0.001 0.000 0.198 46 D C 2.123 178.347 176.300 -0.126 0.000 0.990 46 D CA 1.515 55.471 54.000 -0.074 0.000 0.839 46 D CB -0.113 40.663 40.800 -0.039 0.000 0.948 46 D HN 0.539 nan 8.370 nan 0.000 0.460 47 A N 0.753 123.445 122.820 -0.214 0.000 1.872 47 A HA -0.062 4.257 4.320 -0.001 0.000 0.214 47 A C 2.434 179.754 177.584 -0.441 0.000 1.187 47 A CA 0.639 52.457 52.037 -0.364 0.000 0.614 47 A CB -0.764 17.842 19.000 -0.656 0.000 0.826 47 A HN 0.153 nan 8.150 nan 0.000 0.442 48 L N -0.138 120.789 121.223 -0.495 0.000 2.042 48 L HA -0.206 4.133 4.340 -0.001 0.000 0.210 48 L C 2.418 179.118 176.870 -0.283 0.000 1.076 48 L CA 0.949 55.441 54.840 -0.579 0.000 0.749 48 L CB -0.512 40.974 42.059 -0.955 0.000 0.893 48 L HN 0.322 nan 8.230 nan 0.000 0.432 49 I N 0.059 120.572 120.570 -0.096 0.000 2.226 49 I HA -0.287 3.882 4.170 -0.001 0.000 0.245 49 I C 2.574 178.690 176.117 -0.001 0.000 1.100 49 I CA 1.494 62.852 61.300 0.097 0.000 1.374 49 I CB -0.855 37.194 38.000 0.081 0.000 1.057 49 I HN 0.355 nan 8.210 nan 0.000 0.413 50 K N 1.271 121.627 120.400 -0.073 0.000 2.057 50 K HA -0.201 4.118 4.320 -0.001 0.000 0.207 50 K C 2.160 178.708 176.600 -0.087 0.000 1.049 50 K CA 1.713 57.959 56.287 -0.069 0.000 0.931 50 K CB -0.142 32.315 32.500 -0.072 0.000 0.714 50 K HN 0.361 nan 8.250 nan 0.000 0.440 51 I N -0.493 119.978 120.570 -0.166 0.000 2.546 51 I HA -0.104 4.065 4.170 -0.001 0.000 0.255 51 I C 1.977 177.981 176.117 -0.188 0.000 1.163 51 I CA 1.342 62.507 61.300 -0.226 0.000 1.457 51 I CB -0.191 37.530 38.000 -0.465 0.000 1.092 51 I HN -0.048 nan 8.210 nan 0.000 0.434 52 K N 1.521 121.862 120.400 -0.099 0.000 2.057 52 K HA -0.120 4.199 4.320 -0.001 0.000 0.206 52 K C 1.773 178.359 176.600 -0.022 0.000 1.050 52 K CA 1.895 58.174 56.287 -0.012 0.000 0.935 52 K CB -0.320 32.259 32.500 0.133 0.000 0.715 52 K HN 0.366 nan 8.250 nan 0.000 0.439 53 N N 0.178 118.867 118.700 -0.019 0.000 2.376 53 N HA -0.037 4.702 4.740 -0.001 0.000 0.177 53 N C 0.901 176.402 175.510 -0.014 0.000 1.024 53 N CA 1.103 54.144 53.050 -0.015 0.000 0.893 53 N CB 0.326 38.807 38.487 -0.010 0.000 0.980 53 N HN 0.433 nan 8.380 nan 0.000 0.439 54 E N -1.000 119.189 120.200 -0.018 0.000 2.354 54 E HA 0.190 4.539 4.350 -0.001 0.000 0.203 54 E C 1.164 177.768 176.600 0.008 0.000 0.841 54 E CA -0.099 56.299 56.400 -0.004 0.000 1.046 54 E CB 0.694 30.393 29.700 -0.001 0.000 1.040 54 E HN 0.041 nan 8.360 nan 0.000 0.504 55 I N 0.882 121.452 120.570 -0.000 0.000 2.731 55 I HA 0.068 4.238 4.170 -0.001 0.000 0.235 55 I C 0.524 176.672 176.117 0.052 0.000 1.064 55 I CA 0.851 62.178 61.300 0.045 0.000 1.439 55 I CB -0.482 37.572 38.000 0.091 0.000 1.255 55 I HN -0.038 nan 8.210 nan 0.000 0.446 56 D N 0.267 120.669 120.400 0.005 0.000 2.549 56 D HA 0.210 4.849 4.640 -0.001 0.000 0.251 56 D C 0.435 176.726 176.300 -0.015 0.000 1.153 56 D CA -0.165 53.858 54.000 0.038 0.000 0.861 56 D CB 1.396 42.297 40.800 0.168 0.000 1.207 56 D HN 0.097 nan 8.370 nan 0.000 0.543 57 S N 1.214 116.916 115.700 0.003 0.000 2.634 57 S HA 0.020 4.490 4.470 -0.001 0.000 0.221 57 S C 1.052 175.648 174.600 -0.007 0.000 0.952 57 S CA -0.142 58.052 58.200 -0.011 0.000 0.930 57 S CB 0.021 63.211 63.200 -0.017 0.000 0.780 57 S HN 0.369 nan 8.310 nan 0.000 0.498 58 T N 1.838 116.402 114.554 0.018 0.000 3.100 58 T HA 0.257 4.607 4.350 -0.001 0.000 0.253 58 T C 0.346 175.071 174.700 0.042 0.000 1.118 58 T CA -0.175 61.939 62.100 0.023 0.000 1.058 58 T CB -0.275 68.616 68.868 0.039 0.000 0.953 58 T HN 0.331 nan 8.240 nan 0.000 0.515 59 L N 3.398 124.654 121.223 0.056 0.000 2.565 59 L HA 0.177 4.516 4.340 -0.001 0.000 0.275 59 L C -0.217 176.743 176.870 0.150 0.000 1.137 59 L CA 0.674 55.586 54.840 0.120 0.000 0.915 59 L CB -0.050 42.058 42.059 0.082 0.000 1.232 59 L HN -0.040 nan 8.230 nan 0.000 0.473 60 T N 6.635 121.275 114.554 0.143 0.000 2.758 60 T HA 0.638 4.987 4.350 -0.001 0.000 0.285 60 T C -0.670 174.134 174.700 0.173 0.000 0.981 60 T CA -0.139 61.982 62.100 0.035 0.000 0.965 60 T CB 0.314 69.192 68.868 0.017 0.000 0.927 60 T HN 0.393 nan 8.240 nan 0.000 0.448 61 F N -0.208 119.742 119.950 0.001 0.000 2.686 61 F HA 0.684 5.210 4.527 -0.001 0.000 0.311 61 F C -0.665 175.137 175.800 0.003 0.000 1.128 61 F CA -1.685 56.318 58.000 0.004 0.000 0.946 61 F CB 1.292 40.283 39.000 -0.014 0.000 1.336 61 F HN 0.162 nan 8.300 nan 0.000 0.457 62 R N 2.246 122.861 120.500 0.191 0.000 2.297 62 R HA 0.665 5.004 4.340 -0.001 0.000 0.308 62 R C -0.561 175.836 176.300 0.163 0.000 1.029 62 R CA -0.882 55.278 56.100 0.100 0.000 0.929 62 R CB 1.296 31.651 30.300 0.092 0.000 1.046 62 R HN 0.845 nan 8.270 nan 0.000 0.461 63 R N 0.546 121.095 120.500 0.082 0.000 2.663 63 R HA 0.391 4.730 4.340 -0.001 0.000 0.267 63 R C -1.223 175.102 176.300 0.042 0.000 1.038 63 R CA -0.648 55.511 56.100 0.099 0.000 0.886 63 R CB 1.534 31.942 30.300 0.181 0.000 1.249 63 R HN 0.632 nan 8.270 nan 0.000 0.463 64 S N -0.116 115.608 115.700 0.041 0.000 5.461 64 S HA 0.007 4.476 4.470 -0.001 0.000 0.132 64 S C 1.361 175.974 174.600 0.022 0.000 1.056 64 S CA 0.562 58.776 58.200 0.023 0.000 1.361 64 S CB -0.797 62.416 63.200 0.020 0.000 2.077 64 S HN 0.849 nan 8.310 nan 0.000 0.692 65 C N 4.436 123.749 119.300 0.022 0.000 2.448 65 C HA 0.359 4.818 4.460 -0.001 0.000 0.280 65 C C 1.475 176.475 174.990 0.018 0.000 1.398 65 C CA 1.033 60.062 59.018 0.018 0.000 1.774 65 C CB -1.959 25.791 27.740 0.017 0.000 1.888 65 C HN 0.934 nan 8.230 nan 0.000 0.519 66 R N 0.799 121.313 120.500 0.022 0.000 3.484 66 R HA -0.280 4.060 4.340 -0.001 0.000 0.260 66 R C 0.315 176.622 176.300 0.012 0.000 1.053 66 R CA 1.818 57.930 56.100 0.019 0.000 0.703 66 R CB -2.839 27.473 30.300 0.020 0.000 1.089 66 R HN 0.807 nan 8.270 nan 0.000 0.459 67 E N -0.720 119.487 120.200 0.011 0.000 2.676 67 E HA 0.171 4.520 4.350 -0.001 0.000 0.225 67 E C 0.836 177.438 176.600 0.005 0.000 0.944 67 E CA 0.275 56.680 56.400 0.008 0.000 1.156 67 E CB 0.565 30.271 29.700 0.009 0.000 1.117 67 E HN 0.600 nan 8.360 nan 0.000 0.523 68 G N 1.731 110.534 108.800 0.005 0.000 2.225 68 G HA2 -0.247 3.712 3.960 -0.001 0.000 0.264 68 G HA3 -0.247 3.712 3.960 -0.001 0.000 0.264 68 G C 0.502 175.402 174.900 -0.001 0.000 1.060 68 G CA 0.730 45.830 45.100 -0.000 0.000 0.833 68 G HN 0.377 nan 8.290 nan 0.000 0.498 69 I N -1.028 119.545 120.570 0.006 0.000 4.197 69 I HA 0.022 4.191 4.170 -0.001 0.000 0.307 69 I C 2.783 178.908 176.117 0.014 0.000 1.236 69 I CA 0.747 62.052 61.300 0.008 0.000 1.321 69 I CB -0.100 37.908 38.000 0.012 0.000 1.309 69 I HN 0.482 nan 8.210 nan 0.000 0.450 70 C N 0.788 120.098 119.300 0.018 0.000 2.486 70 C HA 0.378 4.837 4.460 -0.001 0.000 0.279 70 C C 1.882 176.889 174.990 0.028 0.000 1.302 70 C CA 0.520 59.553 59.018 0.024 0.000 1.720 70 C CB -0.677 27.079 27.740 0.026 0.000 2.030 70 C HN 0.694 nan 8.230 nan 0.000 0.490 71 G N 0.618 109.431 108.800 0.022 0.000 2.132 71 G HA2 -0.226 3.733 3.960 -0.001 0.000 0.228 71 G HA3 -0.226 3.733 3.960 -0.001 0.000 0.228 71 G C 0.774 175.690 174.900 0.027 0.000 1.000 71 G CA 0.668 45.779 45.100 0.017 0.000 0.693 71 G HN 0.612 nan 8.290 nan 0.000 0.515 72 S N -0.670 115.053 115.700 0.038 0.000 2.377 72 S HA -0.078 4.391 4.470 -0.001 0.000 0.223 72 S C 2.346 176.979 174.600 0.056 0.000 1.030 72 S CA 1.392 59.624 58.200 0.054 0.000 0.970 72 S CB -0.240 62.994 63.200 0.057 0.000 0.830 72 S HN 1.502 nan 8.310 nan 0.000 0.473 73 C N 2.732 122.063 119.300 0.052 0.000 2.305 73 C HA 0.769 5.228 4.460 -0.001 0.000 0.361 73 C C 0.884 175.883 174.990 0.016 0.000 1.312 73 C CA -1.842 57.210 59.018 0.056 0.000 1.705 73 C CB -2.424 25.349 27.740 0.055 0.000 1.882 73 C HN 0.367 nan 8.230 nan 0.000 0.587 74 A N 2.354 125.175 122.820 0.001 0.000 2.454 74 A HA 0.693 5.012 4.320 -0.001 0.000 0.260 74 A C 0.027 177.597 177.584 -0.023 0.000 1.106 74 A CA 0.253 52.274 52.037 -0.027 0.000 0.780 74 A CB -0.017 18.945 19.000 -0.063 0.000 1.044 74 A HN 1.002 nan 8.150 nan 0.000 0.498 75 M N 1.351 120.938 119.600 -0.021 0.000 2.949 75 M HA 0.406 4.885 4.480 -0.001 0.000 0.270 75 M C -1.016 175.287 176.300 0.006 0.000 1.221 75 M CA -0.887 54.407 55.300 -0.010 0.000 0.818 75 M CB 1.570 34.166 32.600 -0.007 0.000 1.635 75 M HN 0.439 nan 8.290 nan 0.000 0.492 76 N N 2.247 120.967 118.700 0.034 0.000 2.602 76 N HA 0.292 5.031 4.740 -0.001 0.000 0.238 76 N C -1.487 174.088 175.510 0.109 0.000 1.084 76 N CA -0.178 52.913 53.050 0.068 0.000 0.952 76 N CB 0.401 38.934 38.487 0.076 0.000 1.244 76 N HN 0.587 nan 8.380 nan 0.000 0.512 77 I N 3.045 123.659 120.570 0.072 0.000 2.325 77 I HA 0.133 4.302 4.170 -0.001 0.000 0.291 77 I C 0.775 176.946 176.117 0.090 0.000 1.019 77 I CA -0.299 61.048 61.300 0.079 0.000 1.302 77 I CB 0.443 38.473 38.000 0.050 0.000 1.401 77 I HN 0.475 nan 8.210 nan 0.000 0.485 78 N N 5.495 124.265 118.700 0.117 0.000 2.696 78 N HA -0.236 4.503 4.740 -0.001 0.000 0.249 78 N C 1.083 176.644 175.510 0.084 0.000 1.090 78 N CA 1.170 54.280 53.050 0.100 0.000 0.716 78 N CB -0.729 37.797 38.487 0.065 0.000 1.020 78 N HN 1.146 nan 8.380 nan 0.000 0.548 79 G N -2.290 106.568 108.800 0.096 0.000 2.424 79 G HA2 -0.162 3.797 3.960 -0.001 0.000 0.207 79 G HA3 -0.162 3.797 3.960 -0.001 0.000 0.207 79 G C 0.312 175.241 174.900 0.047 0.000 1.061 79 G CA 0.365 45.498 45.100 0.056 0.000 0.657 79 G HN 0.826 nan 8.290 nan 0.000 0.508 80 G N 0.235 109.062 108.800 0.045 0.000 2.412 80 G HA2 0.515 4.474 3.960 -0.001 0.000 0.318 80 G HA3 0.515 4.474 3.960 -0.001 0.000 0.318 80 G C -0.585 174.332 174.900 0.027 0.000 1.146 80 G CA -0.395 44.724 45.100 0.032 0.000 0.882 80 G HN 0.278 nan 8.290 nan 0.000 0.501 81 N N 1.064 119.773 118.700 0.014 0.000 2.406 81 N HA 0.379 5.119 4.740 -0.001 0.000 0.251 81 N C 0.381 175.882 175.510 -0.015 0.000 1.069 81 N CA -0.051 52.998 53.050 -0.002 0.000 0.947 81 N CB 1.403 39.881 38.487 -0.015 0.000 1.111 81 N HN 0.711 nan 8.380 nan 0.000 0.497 82 T N -1.647 112.899 114.554 -0.012 0.000 2.696 82 T HA 0.561 4.910 4.350 -0.001 0.000 0.291 82 T C -0.186 174.502 174.700 -0.019 0.000 1.095 82 T CA -0.893 61.197 62.100 -0.016 0.000 1.026 82 T CB 0.783 69.646 68.868 -0.007 0.000 1.390 82 T HN 0.127 nan 8.240 nan 0.000 0.513 83 L N 1.440 122.653 121.223 -0.017 0.000 2.292 83 L HA 0.588 4.928 4.340 -0.001 0.000 0.284 83 L C 1.694 178.555 176.870 -0.015 0.000 1.065 83 L CA -0.891 53.940 54.840 -0.015 0.000 0.806 83 L CB 1.104 43.156 42.059 -0.012 0.000 1.175 83 L HN 1.024 nan 8.230 nan 0.000 0.431 84 A N 2.043 124.849 122.820 -0.023 0.000 2.015 84 A HA -0.138 4.181 4.320 -0.001 0.000 0.219 84 A C 1.956 179.519 177.584 -0.034 0.000 1.163 84 A CA 1.373 53.385 52.037 -0.041 0.000 0.646 84 A CB -0.702 18.248 19.000 -0.085 0.000 0.806 84 A HN 0.976 nan 8.150 nan 0.000 0.448 85 C N -2.940 116.349 119.300 -0.019 0.000 2.576 85 C HA 0.286 4.746 4.460 -0.001 0.000 0.267 85 C C 1.834 176.820 174.990 -0.006 0.000 1.364 85 C CA 0.845 59.856 59.018 -0.011 0.000 1.723 85 C CB -1.453 26.287 27.740 0.000 0.000 1.778 85 C HN 0.409 nan 8.230 nan 0.000 0.572 86 T N -0.844 113.706 114.554 -0.007 0.000 2.987 86 T HA 0.179 4.528 4.350 -0.001 0.000 0.248 86 T C 0.578 175.278 174.700 -0.000 0.000 0.997 86 T CA 0.064 62.162 62.100 -0.004 0.000 1.013 86 T CB -0.037 68.827 68.868 -0.006 0.000 1.077 86 T HN 0.264 nan 8.240 nan 0.000 0.483 87 R N 3.960 124.460 120.500 0.001 0.000 2.220 87 R HA 0.243 4.582 4.340 -0.001 0.000 0.340 87 R C 0.181 176.492 176.300 0.017 0.000 1.076 87 R CA -0.569 55.536 56.100 0.009 0.000 0.920 87 R CB 0.018 30.326 30.300 0.012 0.000 1.062 87 R HN 0.384 nan 8.270 nan 0.000 0.469 88 R N 4.188 124.699 120.500 0.019 0.000 2.543 88 R HA 0.202 4.542 4.340 -0.001 0.000 0.277 88 R C -0.260 176.066 176.300 0.043 0.000 1.074 88 R CA -0.480 55.636 56.100 0.027 0.000 1.076 88 R CB 0.449 30.762 30.300 0.021 0.000 0.993 88 R HN 0.411 nan 8.270 nan 0.000 0.459 89 I N 1.672 122.282 120.570 0.066 0.000 2.752 89 I HA -0.102 4.067 4.170 -0.001 0.000 0.287 89 I C 0.459 176.602 176.117 0.043 0.000 1.188 89 I CA 0.076 61.429 61.300 0.089 0.000 1.427 89 I CB 0.185 38.281 38.000 0.161 0.000 1.365 89 I HN 0.629 nan 8.210 nan 0.000 0.585 90 D N 4.344 124.757 120.400 0.020 0.000 2.363 90 D HA -0.003 4.636 4.640 -0.001 0.000 0.263 90 D C 1.394 177.685 176.300 -0.015 0.000 1.258 90 D CA -0.039 53.960 54.000 -0.002 0.000 0.907 90 D CB 0.878 41.670 40.800 -0.012 0.000 1.107 90 D HN 0.668 nan 8.370 nan 0.000 0.495 91 T N 0.951 115.502 114.554 -0.005 0.000 2.977 91 T HA -0.193 4.156 4.350 -0.001 0.000 0.271 91 T C 1.011 175.699 174.700 -0.020 0.000 1.105 91 T CA 0.160 62.256 62.100 -0.007 0.000 1.116 91 T CB -0.507 68.361 68.868 0.001 0.000 0.878 91 T HN 0.408 nan 8.240 nan 0.000 0.509 92 N N 1.161 119.846 118.700 -0.024 0.000 2.411 92 N HA 0.110 4.849 4.740 -0.001 0.000 0.282 92 N C 0.896 176.378 175.510 -0.046 0.000 1.322 92 N CA -0.203 52.830 53.050 -0.029 0.000 0.943 92 N CB 0.021 38.494 38.487 -0.024 0.000 1.266 92 N HN 0.329 nan 8.380 nan 0.000 0.486 93 L N 1.864 123.062 121.223 -0.042 0.000 2.275 93 L HA -0.067 4.272 4.340 -0.001 0.000 0.215 93 L C 0.944 177.780 176.870 -0.057 0.000 1.119 93 L CA 0.740 55.548 54.840 -0.054 0.000 0.790 93 L CB -0.172 41.865 42.059 -0.036 0.000 0.919 93 L HN 0.509 nan 8.230 nan 0.000 0.443 94 D N 0.059 120.434 120.400 -0.042 0.000 2.378 94 D HA -0.013 4.626 4.640 -0.001 0.000 0.227 94 D C 0.411 176.685 176.300 -0.043 0.000 1.012 94 D CA 0.830 54.808 54.000 -0.036 0.000 0.905 94 D CB 0.103 40.888 40.800 -0.024 0.000 0.895 94 D HN 0.273 nan 8.370 nan 0.000 0.532 95 K N -0.097 120.268 120.400 -0.058 0.000 2.208 95 K HA 0.538 4.858 4.320 -0.001 0.000 0.247 95 K C -1.116 175.422 176.600 -0.104 0.000 0.953 95 K CA -0.953 55.296 56.287 -0.063 0.000 0.837 95 K CB 3.166 35.635 32.500 -0.052 0.000 1.131 95 K HN -0.224 nan 8.250 nan 0.000 0.431 96 V N 1.693 121.551 119.914 -0.094 0.000 2.409 96 V HA 0.238 4.357 4.120 -0.001 0.000 0.291 96 V C -0.765 175.261 176.094 -0.113 0.000 1.020 96 V CA -0.373 61.848 62.300 -0.133 0.000 0.848 96 V CB 1.562 33.336 31.823 -0.083 0.000 0.990 96 V HN 0.756 nan 8.190 nan 0.000 0.430 97 S N 6.650 122.229 115.700 -0.200 0.000 2.516 97 S HA 0.306 4.775 4.470 -0.001 0.000 0.282 97 S C -0.152 174.468 174.600 0.033 0.000 1.286 97 S CA -0.068 58.090 58.200 -0.070 0.000 1.066 97 S CB 0.172 63.340 63.200 -0.055 0.000 0.884 97 S HN 0.724 nan 8.310 nan 0.000 0.491 98 K N 3.048 123.486 120.400 0.063 0.000 2.263 98 K HA 0.418 4.738 4.320 -0.001 0.000 0.272 98 K C -1.069 175.555 176.600 0.040 0.000 1.033 98 K CA -0.411 55.905 56.287 0.049 0.000 0.884 98 K CB 0.902 33.498 32.500 0.159 0.000 1.107 98 K HN 0.387 nan 8.250 nan 0.000 0.460 99 I N 3.820 124.331 120.570 -0.097 0.000 2.362 99 I HA 0.303 4.473 4.170 -0.001 0.000 0.289 99 I C -0.819 175.144 176.117 -0.257 0.000 0.994 99 I CA -0.405 60.852 61.300 -0.072 0.000 1.158 99 I CB 0.714 38.697 38.000 -0.028 0.000 1.315 99 I HN 0.458 nan 8.210 nan 0.000 0.451 100 Y N 6.131 126.440 120.300 0.016 0.000 2.602 100 Y HA 0.609 5.158 4.550 -0.001 0.000 0.342 100 Y C -2.348 173.484 175.900 -0.112 0.000 1.029 100 Y CA -2.356 55.712 58.100 -0.053 0.000 1.080 100 Y CB 1.699 40.101 38.460 -0.096 0.000 1.284 100 Y HN 0.372 nan 8.280 nan 0.000 0.485 101 P HA 0.165 nan 4.420 nan 0.000 0.276 101 P C -0.805 176.438 177.300 -0.094 0.000 1.252 101 P CA -0.499 62.547 63.100 -0.091 0.000 0.802 101 P CB 0.676 32.263 31.700 -0.189 0.000 1.035 102 L N 2.673 123.851 121.223 -0.074 0.000 2.615 102 L HA 0.039 4.379 4.340 -0.001 0.000 0.271 102 L C -1.771 175.041 176.870 -0.096 0.000 1.183 102 L CA -1.302 53.498 54.840 -0.067 0.000 0.933 102 L CB -0.784 41.231 42.059 -0.072 0.000 1.199 102 L HN 0.231 nan 8.230 nan 0.000 0.487 103 P HA -0.181 nan 4.420 nan 0.000 0.261 103 P C 0.176 177.348 177.300 -0.214 0.000 1.158 103 P CA 0.673 63.649 63.100 -0.208 0.000 0.758 103 P CB 0.105 31.757 31.700 -0.080 0.000 0.763 104 H N 1.515 120.274 119.070 -0.518 0.000 2.756 104 H HA -0.164 4.391 4.556 -0.001 0.000 0.315 104 H C -0.927 174.226 175.328 -0.291 0.000 1.210 104 H CA 0.676 56.432 56.048 -0.487 0.000 1.150 104 H CB -0.910 28.412 29.762 -0.733 0.000 1.463 104 H HN 0.294 nan 8.280 nan 0.000 0.427 105 M N 0.778 120.230 119.600 -0.248 0.000 2.591 105 M HA 0.218 4.697 4.480 -0.001 0.000 0.306 105 M C 0.044 176.176 176.300 -0.279 0.000 1.190 105 M CA -0.850 54.334 55.300 -0.193 0.000 0.889 105 M CB 1.251 33.816 32.600 -0.059 0.000 1.728 105 M HN 0.074 nan 8.290 nan 0.000 0.458 106 Y N 0.694 120.962 120.300 -0.053 0.000 2.496 106 Y HA 0.207 4.756 4.550 -0.001 0.000 0.334 106 Y C 0.578 176.462 175.900 -0.027 0.000 1.080 106 Y CA -0.304 57.760 58.100 -0.060 0.000 1.355 106 Y CB 0.311 38.761 38.460 -0.018 0.000 1.193 106 Y HN 0.240 nan 8.280 nan 0.000 0.523 107 V N 6.488 126.457 119.914 0.092 0.000 2.432 107 V HA 0.002 4.121 4.120 -0.001 0.000 0.271 107 V C 1.024 177.283 176.094 0.275 0.000 1.046 107 V CA 0.053 62.431 62.300 0.131 0.000 0.945 107 V CB 0.570 32.454 31.823 0.102 0.000 0.992 107 V HN 0.816 nan 8.190 nan 0.000 0.471 108 I N 3.128 123.874 120.570 0.293 0.000 2.277 108 I HA 0.084 4.253 4.170 -0.001 0.000 0.243 108 I C 1.042 177.416 176.117 0.427 0.000 1.094 108 I CA 1.043 62.537 61.300 0.325 0.000 1.393 108 I CB 0.080 38.199 38.000 0.199 0.000 1.078 108 I HN 0.561 nan 8.210 nan 0.000 0.417 109 K N 0.462 121.084 120.400 0.370 0.000 2.592 109 K HA 0.126 4.445 4.320 -0.001 0.000 0.259 109 K C -1.203 175.576 176.600 0.300 0.000 0.937 109 K CA -0.468 56.012 56.287 0.322 0.000 0.874 109 K CB 1.162 33.732 32.500 0.116 0.000 1.339 109 K HN -0.008 nan 8.250 nan 0.000 0.425 110 D N 1.241 121.855 120.400 0.358 0.000 3.740 110 D HA -0.297 4.343 4.640 -0.001 0.000 0.147 110 D C 0.625 177.120 176.300 0.325 0.000 0.885 110 D CA 2.172 56.370 54.000 0.330 0.000 1.051 110 D CB -0.450 40.482 40.800 0.219 0.000 0.480 110 D HN 0.579 nan 8.370 nan 0.000 0.469 111 L N 0.514 121.879 121.223 0.237 0.000 2.737 111 L HA 0.263 4.602 4.340 -0.001 0.000 0.236 111 L C -0.015 176.939 176.870 0.140 0.000 1.219 111 L CA -0.191 54.747 54.840 0.163 0.000 1.021 111 L CB 0.203 42.342 42.059 0.134 0.000 1.291 111 L HN -0.017 nan 8.230 nan 0.000 0.470 112 V N 1.680 121.686 119.914 0.153 0.000 2.293 112 V HA 0.359 4.478 4.120 -0.001 0.000 0.275 112 V C -2.071 174.092 176.094 0.115 0.000 1.021 112 V CA -1.414 60.962 62.300 0.127 0.000 0.815 112 V CB 1.111 33.010 31.823 0.128 0.000 1.025 112 V HN 0.058 nan 8.190 nan 0.000 0.448 113 P HA 0.330 nan 4.420 nan 0.000 0.283 113 P C -0.976 176.369 177.300 0.075 0.000 1.271 113 P CA -0.581 62.553 63.100 0.056 0.000 0.841 113 P CB 1.271 32.968 31.700 -0.005 0.000 1.122 114 D N 0.982 121.444 120.400 0.103 0.000 2.339 114 D HA 0.175 4.814 4.640 -0.001 0.000 0.241 114 D C 0.407 176.752 176.300 0.075 0.000 1.183 114 D CA -0.066 54.007 54.000 0.121 0.000 0.859 114 D CB -0.001 40.908 40.800 0.181 0.000 1.067 114 D HN 0.190 nan 8.370 nan 0.000 0.484 115 L N 2.511 123.744 121.223 0.016 0.000 2.769 115 L HA 0.121 4.460 4.340 -0.001 0.000 0.240 115 L C 2.054 178.833 176.870 -0.152 0.000 1.163 115 L CA -0.169 54.570 54.840 -0.168 0.000 0.962 115 L CB 0.155 41.940 42.059 -0.456 0.000 1.258 115 L HN 0.215 nan 8.230 nan 0.000 0.513 116 S N 0.774 116.530 115.700 0.094 0.000 2.359 116 S HA -0.221 4.248 4.470 -0.001 0.000 0.224 116 S C 1.793 176.498 174.600 0.175 0.000 1.035 116 S CA 2.131 60.449 58.200 0.196 0.000 1.018 116 S CB -0.270 63.032 63.200 0.170 0.000 0.876 116 S HN 0.566 nan 8.310 nan 0.000 0.448 117 N N 0.725 119.518 118.700 0.157 0.000 2.188 117 N HA -0.072 4.668 4.740 -0.001 0.000 0.184 117 N C 1.479 177.094 175.510 0.175 0.000 1.018 117 N CA 1.003 54.149 53.050 0.161 0.000 0.858 117 N CB -0.403 38.185 38.487 0.169 0.000 0.989 117 N HN 0.342 nan 8.380 nan 0.000 0.426 118 F N 0.187 120.141 119.950 0.007 0.000 2.095 118 F HA -0.216 4.310 4.527 -0.001 0.000 0.298 118 F C 1.429 177.236 175.800 0.011 0.000 1.104 118 F CA 1.562 59.535 58.000 -0.045 0.000 1.232 118 F CB -0.581 38.271 39.000 -0.247 0.000 0.987 118 F HN 0.089 nan 8.300 nan 0.000 0.475 119 Y N 0.302 120.658 120.300 0.093 0.000 2.242 119 Y HA 0.022 4.571 4.550 -0.001 0.000 0.291 119 Y C 2.610 178.540 175.900 0.051 0.000 1.137 119 Y CA 0.621 58.741 58.100 0.034 0.000 1.181 119 Y CB -1.635 36.914 38.460 0.148 0.000 0.989 119 Y HN 0.165 nan 8.280 nan 0.000 0.527 120 A N 0.040 122.982 122.820 0.202 0.000 1.933 120 A HA -0.240 4.079 4.320 -0.001 0.000 0.218 120 A C 2.124 179.748 177.584 0.068 0.000 1.175 120 A CA 1.681 53.794 52.037 0.127 0.000 0.628 120 A CB -0.663 18.405 19.000 0.112 0.000 0.814 120 A HN 0.534 nan 8.150 nan 0.000 0.444 121 Q N -2.060 117.766 119.800 0.042 0.000 2.124 121 Q HA -0.193 4.146 4.340 -0.001 0.000 0.202 121 Q C 1.974 177.972 176.000 -0.003 0.000 0.977 121 Q CA 1.683 57.492 55.803 0.009 0.000 0.850 121 Q CB -0.352 28.387 28.738 0.001 0.000 0.901 121 Q HN 0.825 nan 8.270 nan 0.000 0.429 122 Y N 1.634 121.835 120.300 -0.164 0.000 2.274 122 Y HA -0.193 4.356 4.550 -0.001 0.000 0.290 122 Y C 2.095 177.955 175.900 -0.066 0.000 1.145 122 Y CA 1.380 59.395 58.100 -0.142 0.000 1.203 122 Y CB 0.061 38.414 38.460 -0.178 0.000 0.984 122 Y HN -0.112 nan 8.280 nan 0.000 0.533 123 K N -0.278 120.065 120.400 -0.095 0.000 2.155 123 K HA -0.116 4.203 4.320 -0.001 0.000 0.203 123 K C 2.174 178.688 176.600 -0.144 0.000 1.052 123 K CA 1.285 57.488 56.287 -0.140 0.000 0.948 123 K CB -0.209 32.281 32.500 -0.017 0.000 0.728 123 K HN 0.421 nan 8.250 nan 0.000 0.448 124 S N 0.550 116.191 115.700 -0.097 0.000 2.522 124 S HA -0.077 4.392 4.470 -0.001 0.000 0.227 124 S C 1.803 176.332 174.600 -0.117 0.000 0.986 124 S CA 0.692 58.846 58.200 -0.077 0.000 0.929 124 S CB -0.595 62.587 63.200 -0.030 0.000 0.769 124 S HN 0.507 nan 8.310 nan 0.000 0.529 125 I N -1.715 118.747 120.570 -0.180 0.000 3.427 125 I HA 0.344 4.513 4.170 -0.001 0.000 0.288 125 I C -0.210 175.685 176.117 -0.370 0.000 1.249 125 I CA -0.125 61.053 61.300 -0.203 0.000 1.421 125 I CB -0.654 37.263 38.000 -0.138 0.000 1.086 125 I HN 0.069 nan 8.210 nan 0.000 0.448 126 E N 2.014 121.913 120.200 -0.502 0.000 2.807 126 E HA -0.103 4.247 4.350 -0.001 0.000 0.169 126 E C -2.224 173.581 176.600 -1.325 0.000 1.548 126 E CA 0.073 55.917 56.400 -0.926 0.000 0.697 126 E CB -1.045 28.087 29.700 -0.947 0.000 1.106 126 E HN 0.421 nan 8.360 nan 0.000 0.382 127 P HA 0.051 nan 4.420 nan 0.000 0.220 127 P C -1.194 175.385 177.300 -1.202 0.000 1.806 127 P CA 0.415 62.889 63.100 -1.044 0.000 0.976 127 P CB -0.736 30.701 31.700 -0.438 0.000 1.952 128 Y N -2.013 117.321 120.300 -1.610 0.000 2.581 128 Y HA 0.416 4.965 4.550 -0.001 0.000 0.337 128 Y C -0.487 174.727 175.900 -1.144 0.000 1.108 128 Y CA -1.914 55.413 58.100 -1.288 0.000 1.033 128 Y CB 0.565 38.690 38.460 -0.559 0.000 1.318 128 Y HN -0.245 nan 8.280 nan 0.000 0.459 129 L N 3.209 124.216 121.223 -0.359 0.000 2.525 129 L HA 0.168 4.507 4.340 -0.001 0.000 0.278 129 L C -0.253 176.572 176.870 -0.076 0.000 1.218 129 L CA 0.434 55.273 54.840 -0.001 0.000 0.878 129 L CB 0.551 42.750 42.059 0.234 0.000 1.127 129 L HN 0.698 nan 8.230 nan 0.000 0.492 130 K N 4.621 124.935 120.400 -0.144 0.000 2.559 130 K HA 0.356 4.676 4.320 -0.001 0.000 0.249 130 K C -0.982 175.549 176.600 -0.115 0.000 0.958 130 K CA -0.864 55.225 56.287 -0.331 0.000 0.901 130 K CB 1.815 33.775 32.500 -0.901 0.000 1.124 130 K HN 0.363 nan 8.250 nan 0.000 0.437 131 K N 2.180 122.559 120.400 -0.034 0.000 2.123 131 K HA 0.287 4.606 4.320 -0.001 0.000 0.259 131 K C 0.810 177.532 176.600 0.203 0.000 0.960 131 K CA -0.665 55.665 56.287 0.072 0.000 0.872 131 K CB 1.559 34.053 32.500 -0.010 0.000 1.079 131 K HN 0.283 nan 8.250 nan 0.000 0.440 132 K N 0.566 121.101 120.400 0.224 0.000 2.097 132 K HA -0.087 4.232 4.320 -0.001 0.000 0.205 132 K C 0.343 177.014 176.600 0.119 0.000 1.050 132 K CA 1.115 57.523 56.287 0.201 0.000 0.938 132 K CB 0.199 32.751 32.500 0.088 0.000 0.718 132 K HN 0.540 nan 8.250 nan 0.000 0.442 133 D N 1.401 121.850 120.400 0.082 0.000 2.472 133 D HA 0.079 4.719 4.640 -0.001 0.000 0.234 133 D C -0.321 176.026 176.300 0.078 0.000 1.088 133 D CA 0.037 54.078 54.000 0.068 0.000 0.882 133 D CB 0.749 41.581 40.800 0.054 0.000 1.037 133 D HN 0.023 nan 8.370 nan 0.000 0.520 134 E N 1.010 121.253 120.200 0.073 0.000 2.465 134 E HA -0.011 4.338 4.350 -0.001 0.000 0.195 134 E C 1.542 178.178 176.600 0.059 0.000 1.028 134 E CA 0.006 56.451 56.400 0.076 0.000 0.899 134 E CB 0.593 30.322 29.700 0.048 0.000 1.032 134 E HN 0.407 nan 8.360 nan 0.000 0.468 135 S N 0.266 115.998 115.700 0.052 0.000 2.461 135 S HA -0.047 4.422 4.470 -0.001 0.000 0.228 135 S C 1.663 176.286 174.600 0.039 0.000 1.005 135 S CA 0.460 58.682 58.200 0.037 0.000 0.942 135 S CB 0.161 63.379 63.200 0.031 0.000 0.776 135 S HN 0.097 nan 8.310 nan 0.000 0.514 136 Q N 1.561 121.398 119.800 0.060 0.000 2.220 136 Q HA 0.198 4.537 4.340 -0.001 0.000 0.205 136 Q C 0.193 176.232 176.000 0.064 0.000 0.865 136 Q CA 0.016 55.855 55.803 0.060 0.000 0.960 136 Q CB 0.310 29.093 28.738 0.074 0.000 1.097 136 Q HN 0.921 nan 8.270 nan 0.000 0.493 137 E N -1.104 119.137 120.200 0.070 0.000 2.392 137 E HA 0.312 4.661 4.350 -0.001 0.000 0.259 137 E C 0.722 177.299 176.600 -0.038 0.000 1.108 137 E CA 0.456 56.879 56.400 0.039 0.000 0.916 137 E CB 0.530 30.281 29.700 0.086 0.000 0.989 137 E HN 0.135 nan 8.360 nan 0.000 0.432 138 G N 2.343 111.076 108.800 -0.112 0.000 2.234 138 G HA2 -0.311 3.648 3.960 -0.001 0.000 0.260 138 G HA3 -0.311 3.648 3.960 -0.001 0.000 0.260 138 G C 0.912 175.756 174.900 -0.094 0.000 0.987 138 G CA 0.568 45.608 45.100 -0.101 0.000 0.625 138 G HN 0.488 nan 8.290 nan 0.000 0.532 139 K N -0.335 120.015 120.400 -0.085 0.000 2.020 139 K HA 0.189 4.508 4.320 -0.001 0.000 0.206 139 K C 1.142 177.697 176.600 -0.075 0.000 1.038 139 K CA 0.966 57.218 56.287 -0.059 0.000 0.947 139 K CB -0.179 32.303 32.500 -0.030 0.000 0.744 139 K HN 0.444 nan 8.250 nan 0.000 0.442 140 Q N 1.264 121.008 119.800 -0.093 0.000 2.387 140 Q HA 0.164 4.504 4.340 -0.001 0.000 0.273 140 Q C -0.569 175.329 176.000 -0.169 0.000 1.089 140 Q CA -0.437 55.313 55.803 -0.088 0.000 0.824 140 Q CB 2.146 30.865 28.738 -0.031 0.000 1.367 140 Q HN 0.268 nan 8.270 nan 0.000 0.443 141 Q N 0.884 120.609 119.800 -0.124 0.000 2.311 141 Q HA 0.177 4.517 4.340 -0.001 0.000 0.272 141 Q C -0.831 175.140 176.000 -0.047 0.000 1.012 141 Q CA 0.191 55.910 55.803 -0.140 0.000 0.891 141 Q CB 0.076 28.774 28.738 -0.066 0.000 1.201 141 Q HN 0.464 nan 8.270 nan 0.000 0.391 142 Y N 2.237 122.541 120.300 0.007 0.000 2.544 142 Y HA 0.078 4.628 4.550 -0.001 0.000 0.330 142 Y C 0.382 176.283 175.900 0.002 0.000 1.136 142 Y CA -0.783 57.323 58.100 0.009 0.000 1.417 142 Y CB 0.528 38.999 38.460 0.018 0.000 1.229 142 Y HN 0.469 nan 8.280 nan 0.000 0.532 143 L N 4.513 125.838 121.223 0.171 0.000 2.367 143 L HA 0.219 4.558 4.340 -0.001 0.000 0.275 143 L C -0.160 176.747 176.870 0.061 0.000 1.129 143 L CA 0.142 55.033 54.840 0.085 0.000 0.839 143 L CB 0.927 43.021 42.059 0.058 0.000 1.133 143 L HN 0.633 nan 8.230 nan 0.000 0.453 144 Q N 2.542 122.364 119.800 0.037 0.000 2.271 144 Q HA 0.298 4.637 4.340 -0.001 0.000 0.268 144 Q C -0.737 175.264 176.000 0.002 0.000 1.021 144 Q CA -0.632 55.179 55.803 0.013 0.000 0.802 144 Q CB 2.119 30.861 28.738 0.007 0.000 1.282 144 Q HN 0.740 nan 8.270 nan 0.000 0.431 145 S N 2.977 118.675 115.700 -0.003 0.000 2.579 145 S HA 0.109 4.578 4.470 -0.001 0.000 0.275 145 S C 1.147 175.741 174.600 -0.010 0.000 1.345 145 S CA -0.499 57.698 58.200 -0.004 0.000 1.031 145 S CB 0.676 63.874 63.200 -0.003 0.000 0.892 145 S HN 0.846 nan 8.310 nan 0.000 0.529 146 I N 0.710 121.274 120.570 -0.008 0.000 2.335 146 I HA -0.184 3.985 4.170 -0.001 0.000 0.251 146 I C 2.581 178.692 176.117 -0.011 0.000 1.129 146 I CA 1.789 63.083 61.300 -0.011 0.000 1.402 146 I CB -0.199 37.797 38.000 -0.006 0.000 1.069 146 I HN 0.967 nan 8.210 nan 0.000 0.424 147 E N 0.433 120.629 120.200 -0.008 0.000 2.107 147 E HA -0.235 4.114 4.350 -0.001 0.000 0.191 147 E C 1.911 178.503 176.600 -0.012 0.000 0.982 147 E CA 1.002 57.398 56.400 -0.006 0.000 0.809 147 E CB 0.037 29.735 29.700 -0.003 0.000 0.756 147 E HN 0.579 nan 8.360 nan 0.000 0.459 148 E N 0.050 120.239 120.200 -0.018 0.000 2.268 148 E HA -0.187 4.162 4.350 -0.001 0.000 0.195 148 E C 2.012 178.587 176.600 -0.042 0.000 0.995 148 E CA 0.519 56.901 56.400 -0.029 0.000 0.836 148 E CB 0.072 29.756 29.700 -0.028 0.000 0.763 148 E HN -0.036 nan 8.360 nan 0.000 0.491 149 R N 1.483 121.960 120.500 -0.039 0.000 2.093 149 R HA -0.072 4.268 4.340 -0.001 0.000 0.224 149 R C 1.466 177.745 176.300 -0.035 0.000 1.101 149 R CA 1.355 57.423 56.100 -0.053 0.000 0.979 149 R CB -0.033 30.236 30.300 -0.052 0.000 0.877 149 R HN 0.104 nan 8.270 nan 0.000 0.441 150 E N 0.095 120.286 120.200 -0.014 0.000 2.338 150 E HA -0.121 4.229 4.350 -0.001 0.000 0.197 150 E C 1.382 177.990 176.600 0.013 0.000 1.007 150 E CA 0.825 57.230 56.400 0.008 0.000 0.849 150 E CB 0.113 29.819 29.700 0.010 0.000 0.774 150 E HN 0.334 nan 8.360 nan 0.000 0.506 151 K N 0.172 120.567 120.400 -0.009 0.000 2.288 151 K HA -0.023 4.296 4.320 -0.001 0.000 0.201 151 K C 1.743 178.329 176.600 -0.025 0.000 1.048 151 K CA 0.556 56.834 56.287 -0.015 0.000 0.956 151 K CB 0.181 32.657 32.500 -0.041 0.000 0.746 151 K HN 0.174 nan 8.250 nan 0.000 0.461 152 L N 0.782 121.990 121.223 -0.024 0.000 2.509 152 L HA 0.031 4.371 4.340 -0.001 0.000 0.222 152 L C 0.132 177.097 176.870 0.159 0.000 1.123 152 L CA 0.034 54.874 54.840 0.000 0.000 0.856 152 L CB -0.048 41.966 42.059 -0.074 0.000 0.985 152 L HN 0.014 nan 8.230 nan 0.000 0.456 153 D N 0.865 121.354 120.400 0.148 0.000 2.425 153 D HA 0.239 4.879 4.640 -0.001 0.000 0.247 153 D C 1.186 177.516 176.300 0.049 0.000 1.147 153 D CA 1.368 55.468 54.000 0.167 0.000 0.879 153 D CB 1.367 42.239 40.800 0.120 0.000 1.179 153 D HN 0.268 nan 8.370 nan 0.000 0.456 154 G N 1.790 110.559 108.800 -0.052 0.000 2.234 154 G HA2 -0.276 3.683 3.960 -0.001 0.000 0.235 154 G HA3 -0.276 3.683 3.960 -0.001 0.000 0.235 154 G C 1.019 175.875 174.900 -0.073 0.000 0.997 154 G CA 0.330 45.386 45.100 -0.073 0.000 0.623 154 G HN 0.486 nan 8.290 nan 0.000 0.514 155 L N -0.641 120.561 121.223 -0.035 0.000 2.349 155 L HA 0.201 4.540 4.340 -0.001 0.000 0.200 155 L C 2.578 179.431 176.870 -0.027 0.000 1.064 155 L CA 1.129 55.967 54.840 -0.003 0.000 0.821 155 L CB -0.803 41.272 42.059 0.026 0.000 1.027 155 L HN 0.403 nan 8.230 nan 0.000 0.476 156 Y N 0.796 121.053 120.300 -0.071 0.000 2.352 156 Y HA -0.090 4.459 4.550 -0.002 0.000 0.292 156 Y C 2.009 177.894 175.900 -0.025 0.000 1.136 156 Y CA 0.785 58.843 58.100 -0.071 0.000 1.227 156 Y CB -0.814 37.588 38.460 -0.097 0.000 0.991 156 Y HN 0.072 nan 8.280 nan 0.000 0.545 157 E N 0.719 120.524 120.200 -0.659 0.000 2.265 157 E HA -0.120 4.230 4.350 -0.001 0.000 0.196 157 E C 0.948 177.439 176.600 -0.181 0.000 0.996 157 E CA 0.867 56.971 56.400 -0.494 0.000 0.832 157 E CB -0.476 28.912 29.700 -0.521 0.000 0.756 157 E HN 0.482 nan 8.360 nan 0.000 0.491 158 C N 2.169 121.399 119.300 -0.116 0.000 2.523 158 C HA -0.029 4.431 4.460 -0.001 0.000 0.406 158 C C 1.732 176.711 174.990 -0.018 0.000 1.449 158 C CA -0.382 58.607 59.018 -0.049 0.000 1.588 158 C CB -0.760 26.969 27.740 -0.018 0.000 2.514 158 C HN 0.527 nan 8.230 nan 0.000 0.606 159 I N 5.092 125.654 120.570 -0.013 0.000 3.883 159 I HA 0.232 4.402 4.170 -0.001 0.000 0.326 159 I C 0.806 176.938 176.117 0.026 0.000 1.283 159 I CA 0.262 61.566 61.300 0.007 0.000 1.161 159 I CB -1.004 36.999 38.000 0.005 0.000 1.012 159 I HN 0.875 nan 8.210 nan 0.000 0.421 160 L N 1.433 122.677 121.223 0.034 0.000 3.548 160 L HA -0.257 4.082 4.340 -0.001 0.000 0.443 160 L C 1.744 178.674 176.870 0.101 0.000 1.286 160 L CA 0.355 55.272 54.840 0.129 0.000 0.863 160 L CB -2.396 39.734 42.059 0.118 0.000 1.734 160 L HN 0.696 nan 8.230 nan 0.000 0.873 161 C N -1.697 117.598 119.300 -0.008 0.000 2.448 161 C HA 0.507 4.966 4.460 -0.001 0.000 0.280 161 C C 2.058 176.901 174.990 -0.245 0.000 1.398 161 C CA 0.305 59.274 59.018 -0.081 0.000 1.774 161 C CB -0.355 27.348 27.740 -0.061 0.000 1.888 161 C HN 1.719 nan 8.230 nan 0.000 0.519 162 A N -1.163 121.443 122.820 -0.357 0.000 2.872 162 A HA -0.250 4.069 4.320 -0.001 0.000 0.273 162 A C 1.207 178.566 177.584 -0.376 0.000 1.442 162 A CA 0.915 52.550 52.037 -0.670 0.000 0.801 162 A CB -2.507 15.631 19.000 -1.435 0.000 1.031 162 A HN 0.846 nan 8.150 nan 0.000 0.582 163 C N -1.363 117.808 119.300 -0.216 0.000 2.475 163 C HA -0.068 4.391 4.460 -0.001 0.000 0.279 163 C C 2.899 177.810 174.990 -0.131 0.000 1.322 163 C CA 1.163 60.097 59.018 -0.140 0.000 1.734 163 C CB -1.399 26.287 27.740 -0.091 0.000 2.005 163 C HN 1.219 nan 8.230 nan 0.000 0.495 164 C N -0.474 118.742 119.300 -0.140 0.000 2.489 164 C HA -0.022 4.438 4.460 -0.001 0.000 0.279 164 C C 2.838 177.709 174.990 -0.198 0.000 1.266 164 C CA 1.194 60.131 59.018 -0.136 0.000 1.707 164 C CB -1.527 26.149 27.740 -0.105 0.000 2.059 164 C HN 0.491 nan 8.230 nan 0.000 0.481 165 S N 1.066 116.598 115.700 -0.279 0.000 2.400 165 S HA -0.133 4.336 4.470 -0.001 0.000 0.232 165 S C 1.910 176.234 174.600 -0.460 0.000 1.025 165 S CA 2.088 59.973 58.200 -0.525 0.000 0.993 165 S CB -0.669 62.075 63.200 -0.760 0.000 0.808 165 S HN 0.801 nan 8.310 nan 0.000 0.478 166 T N 1.516 115.921 114.554 -0.249 0.000 3.023 166 T HA -0.020 4.329 4.350 -0.001 0.000 0.266 166 T C 2.057 176.855 174.700 0.163 0.000 1.093 166 T CA 1.172 63.286 62.100 0.023 0.000 1.129 166 T CB -0.177 68.678 68.868 -0.023 0.000 0.899 166 T HN 0.608 nan 8.240 nan 0.000 0.491 167 S N -0.376 115.289 115.700 -0.059 0.000 2.528 167 S HA 0.077 4.546 4.470 -0.001 0.000 0.219 167 S C 1.044 175.355 174.600 -0.481 0.000 0.985 167 S CA -0.508 57.621 58.200 -0.117 0.000 0.914 167 S CB -0.701 62.444 63.200 -0.091 0.000 0.776 167 S HN 0.483 nan 8.310 nan 0.000 0.526 168 C N 3.962 122.957 119.300 -0.510 0.000 2.555 168 C HA 0.494 4.953 4.460 -0.001 0.000 0.385 168 C C -1.178 173.141 174.990 -1.119 0.000 1.296 168 C CA -1.789 56.892 59.018 -0.562 0.000 1.757 168 C CB 0.493 28.122 27.740 -0.186 0.000 2.445 168 C HN 0.333 nan 8.230 nan 0.000 0.571 169 P HA -0.089 nan 4.420 nan 0.000 0.216 169 P C 1.754 178.519 177.300 -0.892 0.000 1.150 169 P CA 1.447 63.746 63.100 -1.334 0.000 0.837 169 P CB 0.106 31.433 31.700 -0.620 0.000 0.786 170 S N -1.940 113.537 115.700 -0.373 0.000 2.399 170 S HA -0.181 4.288 4.470 -0.001 0.000 0.231 170 S C 1.751 176.362 174.600 0.018 0.000 1.022 170 S CA 0.874 59.000 58.200 -0.123 0.000 0.983 170 S CB -1.046 62.027 63.200 -0.212 0.000 0.803 170 S HN 0.195 nan 8.310 nan 0.000 0.480 171 Y N 0.452 120.715 120.300 -0.060 0.000 2.373 171 Y HA -0.082 4.468 4.550 -0.001 0.000 0.293 171 Y C 1.696 177.549 175.900 -0.078 0.000 1.129 171 Y CA 0.905 59.048 58.100 0.073 0.000 1.226 171 Y CB -0.077 38.387 38.460 0.007 0.000 1.000 171 Y HN 0.264 nan 8.280 nan 0.000 0.549 172 W N -0.593 120.426 121.300 -0.467 0.000 2.380 172 W HA -0.176 4.483 4.660 -0.001 0.000 0.317 172 W C 2.012 178.044 176.519 -0.812 0.000 1.196 172 W CA 0.899 57.604 57.345 -1.068 0.000 1.307 172 W CB -1.684 26.896 29.460 -1.468 0.000 1.157 172 W HN 0.198 nan 8.180 nan 0.000 0.483 173 W N -0.380 120.920 121.300 0.000 0.000 2.519 173 W HA -0.093 4.567 4.660 -0.001 0.000 0.266 173 W C 0.493 177.038 176.519 0.043 0.000 1.253 173 W CA 0.427 57.790 57.345 0.030 0.000 1.274 173 W CB -0.667 28.834 29.460 0.069 0.000 1.114 173 W HN -0.149 nan 8.180 nan 0.000 0.596 174 N N -0.901 117.916 118.700 0.195 0.000 2.622 174 N HA 0.144 4.883 4.740 -0.001 0.000 0.304 174 N C 1.086 176.618 175.510 0.037 0.000 1.844 174 N CA 0.138 53.302 53.050 0.189 0.000 0.886 174 N CB 0.632 39.317 38.487 0.329 0.000 1.366 174 N HN -0.007 nan 8.380 nan 0.000 0.491 175 G N 0.687 109.377 108.800 -0.183 0.000 2.462 175 G HA2 -0.294 3.665 3.960 -0.001 0.000 0.220 175 G HA3 -0.294 3.665 3.960 -0.001 0.000 0.220 175 G C 1.323 176.078 174.900 -0.242 0.000 1.121 175 G CA 1.141 45.918 45.100 -0.539 0.000 0.758 175 G HN 0.467 nan 8.290 nan 0.000 0.559 176 D N 0.856 121.219 120.400 -0.061 0.000 2.117 176 D HA -0.070 4.569 4.640 -0.001 0.000 0.198 176 D C 1.992 178.289 176.300 -0.005 0.000 0.982 176 D CA 1.128 55.120 54.000 -0.013 0.000 0.828 176 D CB -0.286 40.515 40.800 0.002 0.000 0.967 176 D HN 0.345 nan 8.370 nan 0.000 0.464 177 K N -1.664 118.749 120.400 0.022 0.000 2.365 177 K HA 0.065 4.385 4.320 -0.001 0.000 0.195 177 K C 0.040 176.791 176.600 0.250 0.000 1.079 177 K CA -0.358 55.959 56.287 0.050 0.000 0.979 177 K CB 0.471 32.835 32.500 -0.226 0.000 0.929 177 K HN 0.048 nan 8.250 nan 0.000 0.523 178 Y N 1.431 121.819 120.300 0.146 0.000 2.304 178 Y HA 0.124 4.673 4.550 -0.001 0.000 0.328 178 Y C 0.769 176.776 175.900 0.178 0.000 1.123 178 Y CA -0.697 57.505 58.100 0.169 0.000 1.218 178 Y CB 0.604 39.160 38.460 0.161 0.000 1.207 178 Y HN -0.118 nan 8.280 nan 0.000 0.495 179 L N 4.567 125.647 121.223 -0.238 0.000 2.162 179 L HA 0.218 4.557 4.340 -0.001 0.000 0.205 179 L C 1.188 177.869 176.870 -0.315 0.000 1.086 179 L CA 0.804 55.531 54.840 -0.188 0.000 0.778 179 L CB -0.810 41.182 42.059 -0.112 0.000 0.928 179 L HN 1.003 nan 8.230 nan 0.000 0.446 180 G N -0.597 107.592 108.800 -1.017 0.000 2.699 180 G HA2 -0.158 3.801 3.960 -0.001 0.000 0.686 180 G HA3 -0.158 3.801 3.960 -0.001 0.000 0.686 180 G C -2.246 172.449 174.900 -0.341 0.000 1.301 180 G CA -0.370 44.301 45.100 -0.715 0.000 0.816 180 G HN -0.035 nan 8.290 nan 0.000 0.595 181 P HA -0.129 nan 4.420 nan 0.000 0.215 181 P C 2.180 179.442 177.300 -0.064 0.000 1.157 181 P CA 2.951 65.995 63.100 -0.092 0.000 0.868 181 P CB -0.204 31.448 31.700 -0.080 0.000 0.788 182 A N 0.089 122.877 122.820 -0.054 0.000 1.859 182 A HA -0.192 4.127 4.320 -0.001 0.000 0.217 182 A C 2.533 180.124 177.584 0.010 0.000 1.198 182 A CA 2.802 54.854 52.037 0.024 0.000 0.629 182 A CB -1.761 17.360 19.000 0.201 0.000 0.830 182 A HN 0.087 nan 8.150 nan 0.000 0.446 183 V N -0.113 119.778 119.914 -0.039 0.000 2.358 183 V HA -0.223 3.896 4.120 -0.001 0.000 0.246 183 V C 2.571 178.691 176.094 0.044 0.000 1.047 183 V CA 1.799 64.105 62.300 0.009 0.000 1.035 183 V CB -0.852 30.939 31.823 -0.054 0.000 0.658 183 V HN 0.543 nan 8.190 nan 0.000 0.452 184 L N -0.903 120.312 121.223 -0.012 0.000 2.012 184 L HA -0.268 4.071 4.340 -0.001 0.000 0.210 184 L C 2.579 179.490 176.870 0.068 0.000 1.073 184 L CA 2.106 56.951 54.840 0.009 0.000 0.748 184 L CB -0.444 41.596 42.059 -0.032 0.000 0.891 184 L HN 0.347 nan 8.230 nan 0.000 0.431 185 M N -1.004 118.632 119.600 0.060 0.000 2.149 185 M HA -0.247 4.232 4.480 -0.001 0.000 0.261 185 M C 2.305 178.708 176.300 0.172 0.000 1.064 185 M CA 1.652 57.018 55.300 0.109 0.000 1.102 185 M CB -0.055 32.581 32.600 0.059 0.000 1.369 185 M HN 0.287 nan 8.290 nan 0.000 0.408 186 Q N -0.322 119.578 119.800 0.167 0.000 2.123 186 Q HA -0.017 4.322 4.340 -0.001 0.000 0.199 186 Q C 2.090 178.264 176.000 0.289 0.000 0.966 186 Q CA 1.630 57.576 55.803 0.239 0.000 0.845 186 Q CB -0.566 28.390 28.738 0.363 0.000 0.907 186 Q HN 0.650 nan 8.270 nan 0.000 0.439 187 A N -0.044 122.905 122.820 0.215 0.000 1.972 187 A HA -0.203 4.116 4.320 -0.001 0.000 0.219 187 A C 1.928 179.630 177.584 0.196 0.000 1.169 187 A CA 1.302 53.444 52.037 0.176 0.000 0.635 187 A CB -0.689 18.364 19.000 0.089 0.000 0.810 187 A HN 0.411 nan 8.150 nan 0.000 0.446 188 Y N 0.079 120.412 120.300 0.056 0.000 2.314 188 Y HA -0.070 4.480 4.550 -0.001 0.000 0.293 188 Y C 2.424 178.328 175.900 0.007 0.000 1.129 188 Y CA 1.490 59.603 58.100 0.022 0.000 1.201 188 Y CB -0.304 38.155 38.460 -0.001 0.000 0.999 188 Y HN 0.261 nan 8.280 nan 0.000 0.541 189 R N -0.390 120.071 120.500 -0.064 0.000 2.096 189 R HA -0.243 4.096 4.340 -0.001 0.000 0.240 189 R C 1.568 177.627 176.300 -0.403 0.000 1.139 189 R CA 2.428 58.359 56.100 -0.282 0.000 0.952 189 R CB -0.905 29.234 30.300 -0.268 0.000 0.854 189 R HN 0.520 nan 8.270 nan 0.000 0.436 190 W N -0.305 120.930 121.300 -0.109 0.000 2.905 190 W HA 0.128 4.787 4.660 -0.002 0.000 0.251 190 W C 2.122 178.563 176.519 -0.129 0.000 1.305 190 W CA 0.001 57.279 57.345 -0.111 0.000 1.465 190 W CB -0.015 29.375 29.460 -0.115 0.000 1.122 190 W HN 0.072 nan 8.180 nan 0.000 0.659 191 M N 0.021 119.616 119.600 -0.008 0.000 2.123 191 M HA -0.056 4.423 4.480 -0.001 0.000 0.263 191 M C 1.633 177.846 176.300 -0.144 0.000 1.069 191 M CA 1.562 56.825 55.300 -0.063 0.000 1.133 191 M CB -0.370 32.202 32.600 -0.048 0.000 1.356 191 M HN -0.002 nan 8.290 nan 0.000 0.415 192 I N -2.672 117.706 120.570 -0.320 0.000 3.874 192 I HA 0.239 4.409 4.170 -0.001 0.000 0.331 192 I C -0.192 175.800 176.117 -0.208 0.000 1.489 192 I CA -0.414 60.721 61.300 -0.274 0.000 1.187 192 I CB -0.308 37.461 38.000 -0.385 0.000 1.150 192 I HN -0.091 nan 8.210 nan 0.000 0.412 193 D N 2.045 122.345 120.400 -0.166 0.000 2.380 193 D HA 0.087 4.726 4.640 -0.001 0.000 0.230 193 D C 1.455 177.720 176.300 -0.059 0.000 1.154 193 D CA 0.152 54.072 54.000 -0.134 0.000 0.859 193 D CB 1.630 42.327 40.800 -0.171 0.000 1.045 193 D HN 0.403 nan 8.370 nan 0.000 0.495 194 S N 3.793 119.457 115.700 -0.059 0.000 2.462 194 S HA -0.202 4.267 4.470 -0.001 0.000 0.243 194 S C 1.514 176.093 174.600 -0.035 0.000 1.003 194 S CA 0.754 58.931 58.200 -0.039 0.000 0.970 194 S CB -0.050 63.130 63.200 -0.035 0.000 0.762 194 S HN 0.507 nan 8.310 nan 0.000 0.510 195 R N 0.872 121.353 120.500 -0.031 0.000 2.240 195 R HA 0.225 4.565 4.340 -0.001 0.000 0.203 195 R C 0.084 176.355 176.300 -0.047 0.000 1.011 195 R CA 0.628 56.688 56.100 -0.066 0.000 1.007 195 R CB -0.220 30.066 30.300 -0.023 0.000 0.911 195 R HN 0.435 nan 8.270 nan 0.000 0.468 196 D N 0.298 120.721 120.400 0.038 0.000 2.304 196 D HA 0.010 4.649 4.640 -0.001 0.000 0.250 196 D C 0.069 176.421 176.300 0.087 0.000 1.107 196 D CA 0.021 54.077 54.000 0.093 0.000 0.885 196 D CB 1.077 41.980 40.800 0.170 0.000 1.192 196 D HN -0.111 nan 8.370 nan 0.000 0.436 197 D N 2.295 122.795 120.400 0.165 0.000 2.367 197 D HA 0.009 4.649 4.640 -0.001 0.000 0.207 197 D C 0.282 176.695 176.300 0.188 0.000 1.034 197 D CA 0.231 54.332 54.000 0.168 0.000 0.861 197 D CB 0.128 41.041 40.800 0.188 0.000 0.943 197 D HN 0.371 nan 8.370 nan 0.000 0.515 198 F N 1.034 120.963 119.950 -0.035 0.000 2.916 198 F HA 0.163 4.690 4.527 -0.001 0.000 0.294 198 F C 1.688 177.454 175.800 -0.057 0.000 1.189 198 F CA -0.083 57.889 58.000 -0.045 0.000 1.369 198 F CB -0.195 38.770 39.000 -0.059 0.000 0.961 198 F HN -0.224 nan 8.300 nan 0.000 0.508 199 T N -1.526 113.060 114.554 0.053 0.000 2.867 199 T HA -0.201 4.148 4.350 -0.001 0.000 0.268 199 T C 1.983 176.625 174.700 -0.098 0.000 1.057 199 T CA 1.459 63.553 62.100 -0.009 0.000 1.136 199 T CB 0.019 68.878 68.868 -0.015 0.000 0.874 199 T HN 0.458 nan 8.240 nan 0.000 0.466 200 E N 1.197 121.329 120.200 -0.115 0.000 2.028 200 E HA -0.155 4.194 4.350 -0.001 0.000 0.190 200 E C 2.305 178.796 176.600 -0.182 0.000 0.984 200 E CA 0.976 57.261 56.400 -0.192 0.000 0.800 200 E CB 0.047 29.717 29.700 -0.050 0.000 0.758 200 E HN 0.536 nan 8.360 nan 0.000 0.448 201 E N 0.699 120.846 120.200 -0.087 0.000 2.338 201 E HA -0.184 4.165 4.350 -0.001 0.000 0.197 201 E C 1.940 178.536 176.600 -0.007 0.000 1.007 201 E CA 0.590 56.974 56.400 -0.027 0.000 0.849 201 E CB -0.245 29.454 29.700 -0.003 0.000 0.774 201 E HN 0.261 nan 8.360 nan 0.000 0.506 202 R N 0.307 120.795 120.500 -0.020 0.000 2.115 202 R HA 0.100 4.440 4.340 -0.001 0.000 0.226 202 R C 2.553 178.815 176.300 -0.063 0.000 1.100 202 R CA 0.783 56.867 56.100 -0.027 0.000 0.980 202 R CB -0.164 30.129 30.300 -0.011 0.000 0.875 202 R HN 0.174 nan 8.270 nan 0.000 0.445 203 L N -0.280 120.849 121.223 -0.156 0.000 2.109 203 L HA -0.025 4.314 4.340 -0.001 0.000 0.207 203 L C 2.462 179.285 176.870 -0.080 0.000 1.086 203 L CA 0.898 55.615 54.840 -0.204 0.000 0.760 203 L CB -0.364 41.352 42.059 -0.572 0.000 0.910 203 L HN 0.185 nan 8.230 nan 0.000 0.437 204 A N -0.348 122.440 122.820 -0.053 0.000 2.121 204 A HA -0.200 4.120 4.320 -0.001 0.000 0.218 204 A C 2.181 179.811 177.584 0.076 0.000 1.154 204 A CA 1.350 53.436 52.037 0.082 0.000 0.679 204 A CB -0.293 18.765 19.000 0.096 0.000 0.795 204 A HN 0.164 nan 8.150 nan 0.000 0.458 205 K N -0.287 120.139 120.400 0.042 0.000 2.432 205 K HA 0.174 4.494 4.320 -0.001 0.000 0.196 205 K C 0.998 177.638 176.600 0.066 0.000 1.038 205 K CA 0.701 57.016 56.287 0.046 0.000 0.986 205 K CB -0.334 32.177 32.500 0.018 0.000 0.782 205 K HN 0.488 nan 8.250 nan 0.000 0.485 206 L N 0.653 121.922 121.223 0.077 0.000 2.667 206 L HA 0.182 4.521 4.340 -0.001 0.000 0.232 206 L C 0.364 177.348 176.870 0.190 0.000 1.138 206 L CA -0.178 54.722 54.840 0.100 0.000 0.921 206 L CB 0.223 42.303 42.059 0.035 0.000 1.180 206 L HN -0.043 nan 8.230 nan 0.000 0.487 207 Q N 2.171 122.084 119.800 0.187 0.000 2.903 207 Q HA 0.061 4.400 4.340 -0.001 0.000 0.295 207 Q C -0.723 175.389 176.000 0.186 0.000 1.157 207 Q CA 0.286 56.217 55.803 0.213 0.000 0.930 207 Q CB -0.495 28.346 28.738 0.171 0.000 1.571 207 Q HN 0.575 nan 8.270 nan 0.000 0.440 208 D N -3.636 116.905 120.400 0.234 0.000 2.596 208 D HA 0.314 4.954 4.640 -0.001 0.000 0.234 208 D C -2.397 174.067 176.300 0.274 0.000 1.181 208 D CA -1.899 52.234 54.000 0.223 0.000 0.856 208 D CB 1.279 42.211 40.800 0.220 0.000 1.498 208 D HN -0.286 nan 8.370 nan 0.000 0.446 209 P HA 0.106 nan 4.420 nan 0.000 0.234 209 P C -0.137 177.111 177.300 -0.086 0.000 1.167 209 P CA 0.689 63.815 63.100 0.042 0.000 0.763 209 P CB 0.005 31.668 31.700 -0.063 0.000 0.835 210 F N -2.052 117.993 119.950 0.158 0.000 2.577 210 F HA 0.099 4.625 4.527 -0.001 0.000 0.276 210 F C 2.345 178.286 175.800 0.234 0.000 1.032 210 F CA 0.305 58.399 58.000 0.156 0.000 1.297 210 F CB -0.628 38.452 39.000 0.133 0.000 1.061 210 F HN -0.308 nan 8.300 nan 0.000 0.680 211 S N 0.801 116.729 115.700 0.380 0.000 2.359 211 S HA -0.183 4.286 4.470 -0.001 0.000 0.224 211 S C 1.745 176.501 174.600 0.260 0.000 1.035 211 S CA 2.005 60.371 58.200 0.277 0.000 1.018 211 S CB -0.335 62.969 63.200 0.174 0.000 0.876 211 S HN 0.330 nan 8.310 nan 0.000 0.448 212 L N -1.352 119.960 121.223 0.147 0.000 2.526 212 L HA 0.397 4.737 4.340 -0.001 0.000 0.210 212 L C 1.174 177.981 176.870 -0.104 0.000 1.048 212 L CA 0.794 55.623 54.840 -0.019 0.000 0.852 212 L CB -0.350 41.513 42.059 -0.328 0.000 1.128 212 L HN 0.123 nan 8.230 nan 0.000 0.482 213 Y N -0.140 120.157 120.300 -0.004 0.000 2.632 213 Y HA 0.073 4.623 4.550 -0.001 0.000 0.301 213 Y C 1.997 177.674 175.900 -0.372 0.000 1.172 213 Y CA 0.318 58.326 58.100 -0.153 0.000 1.328 213 Y CB -0.341 38.050 38.460 -0.116 0.000 1.016 213 Y HN 0.136 nan 8.280 nan 0.000 0.529 214 R N -0.469 119.805 120.500 -0.377 0.000 2.275 214 R HA 0.029 4.369 4.340 -0.001 0.000 0.199 214 R C 0.457 176.180 176.300 -0.960 0.000 0.989 214 R CA -0.083 55.584 56.100 -0.721 0.000 1.016 214 R CB -0.561 29.260 30.300 -0.797 0.000 0.918 214 R HN 0.280 nan 8.270 nan 0.000 0.473 215 C N 1.051 119.917 119.300 -0.724 0.000 2.653 215 C HA 0.074 4.533 4.460 -0.001 0.000 0.421 215 C C 0.622 175.299 174.990 -0.522 0.000 1.334 215 C CA -0.235 58.525 59.018 -0.431 0.000 1.885 215 C CB -0.194 27.472 27.740 -0.125 0.000 2.645 215 C HN 0.547 nan 8.230 nan 0.000 0.601 216 H N 2.925 121.934 119.070 -0.101 0.000 2.649 216 H HA 0.142 4.697 4.556 -0.001 0.000 0.258 216 H C 0.886 176.185 175.328 -0.049 0.000 1.165 216 H CA 0.751 56.760 56.048 -0.066 0.000 1.006 216 H CB -0.057 29.666 29.762 -0.066 0.000 1.743 216 H HN 0.929 nan 8.280 nan 0.000 0.609 217 T N 0.872 115.438 114.554 0.021 0.000 3.970 217 T HA -0.170 4.180 4.350 -0.001 0.000 0.361 217 T C 1.392 176.093 174.700 0.002 0.000 0.758 217 T CA 0.655 62.757 62.100 0.002 0.000 1.940 217 T CB -2.169 66.701 68.868 0.003 0.000 1.821 217 T HN 0.432 nan 8.240 nan 0.000 0.818 218 I N -0.470 120.095 120.570 -0.008 0.000 2.761 218 I HA -0.007 4.163 4.170 -0.001 0.000 0.261 218 I C 1.824 177.914 176.117 -0.045 0.000 1.198 218 I CA 0.494 61.776 61.300 -0.029 0.000 1.482 218 I CB -0.135 37.831 38.000 -0.057 0.000 1.100 218 I HN 0.417 nan 8.210 nan 0.000 0.445 219 M N -0.333 119.239 119.600 -0.047 0.000 2.872 219 M HA -0.317 4.162 4.480 -0.001 0.000 0.183 219 M C 0.945 177.210 176.300 -0.059 0.000 0.631 219 M CA 0.742 56.014 55.300 -0.048 0.000 0.672 219 M CB -2.672 29.907 32.600 -0.035 0.000 2.432 219 M HN 0.433 nan 8.290 nan 0.000 0.376 220 N N -0.283 118.366 118.700 -0.084 0.000 2.223 220 N HA -0.136 4.603 4.740 -0.001 0.000 0.185 220 N C 1.689 177.145 175.510 -0.089 0.000 1.016 220 N CA 1.655 54.648 53.050 -0.096 0.000 0.863 220 N CB 0.094 38.489 38.487 -0.154 0.000 0.983 220 N HN 0.838 nan 8.380 nan 0.000 0.429 221 C N -0.378 118.865 119.300 -0.094 0.000 2.418 221 C HA -0.058 4.401 4.460 -0.001 0.000 0.280 221 C C 2.659 177.609 174.990 -0.065 0.000 1.223 221 C CA 0.736 59.702 59.018 -0.086 0.000 1.736 221 C CB -1.348 26.343 27.740 -0.081 0.000 2.056 221 C HN 0.272 nan 8.230 nan 0.000 0.459 222 T N 1.119 115.640 114.554 -0.055 0.000 2.720 222 T HA 0.014 4.364 4.350 -0.001 0.000 0.268 222 T C 2.070 176.746 174.700 -0.040 0.000 1.037 222 T CA 2.148 64.221 62.100 -0.046 0.000 1.144 222 T CB -1.001 67.843 68.868 -0.041 0.000 0.864 222 T HN 0.812 nan 8.240 nan 0.000 0.444 223 G N -0.020 108.756 108.800 -0.040 0.000 2.442 223 G HA2 -0.212 3.747 3.960 -0.001 0.000 0.219 223 G HA3 -0.212 3.747 3.960 -0.001 0.000 0.219 223 G C 1.631 176.513 174.900 -0.030 0.000 1.141 223 G CA 1.491 46.571 45.100 -0.032 0.000 0.763 223 G HN 0.502 nan 8.290 nan 0.000 0.554 224 T N -0.900 113.632 114.554 -0.038 0.000 3.044 224 T HA 0.063 4.412 4.350 -0.001 0.000 0.250 224 T C 1.199 175.876 174.700 -0.037 0.000 1.081 224 T CA -0.047 62.033 62.100 -0.034 0.000 1.040 224 T CB -0.603 68.244 68.868 -0.036 0.000 0.962 224 T HN 0.255 nan 8.240 nan 0.000 0.506 225 C N 5.079 124.353 119.300 -0.042 0.000 2.601 225 C HA 0.208 4.667 4.460 -0.001 0.000 0.405 225 C C -0.347 174.620 174.990 -0.037 0.000 1.441 225 C CA -1.572 57.419 59.018 -0.044 0.000 1.555 225 C CB 0.542 28.255 27.740 -0.046 0.000 2.450 225 C HN 0.389 nan 8.230 nan 0.000 0.614 226 P HA -0.056 nan 4.420 nan 0.000 0.223 226 P C 0.931 178.212 177.300 -0.031 0.000 1.151 226 P CA 1.309 64.391 63.100 -0.030 0.000 0.787 226 P CB 0.017 31.700 31.700 -0.029 0.000 0.788 227 K N -0.947 119.430 120.400 -0.039 0.000 2.426 227 K HA 0.183 4.502 4.320 -0.001 0.000 0.193 227 K C 1.452 178.023 176.600 -0.048 0.000 1.028 227 K CA 0.680 56.939 56.287 -0.046 0.000 1.047 227 K CB -0.619 31.845 32.500 -0.060 0.000 0.821 227 K HN 0.249 nan 8.250 nan 0.000 0.513 228 G N 1.629 110.404 108.800 -0.041 0.000 2.143 228 G HA2 -0.253 3.706 3.960 -0.001 0.000 0.249 228 G HA3 -0.253 3.706 3.960 -0.001 0.000 0.249 228 G C 0.165 175.040 174.900 -0.042 0.000 0.981 228 G CA 0.166 45.243 45.100 -0.037 0.000 0.665 228 G HN 0.201 nan 8.290 nan 0.000 0.528 229 L N -0.696 120.498 121.223 -0.048 0.000 2.475 229 L HA 0.424 4.763 4.340 -0.001 0.000 0.253 229 L C 1.019 177.866 176.870 -0.039 0.000 1.198 229 L CA -0.385 54.425 54.840 -0.049 0.000 0.814 229 L CB 0.641 42.666 42.059 -0.057 0.000 1.134 229 L HN 0.209 nan 8.230 nan 0.000 0.478 230 N N 0.370 119.050 118.700 -0.034 0.000 2.844 230 N HA 0.224 4.964 4.740 -0.001 0.000 0.268 230 N C -1.938 173.550 175.510 -0.038 0.000 1.574 230 N CA -1.253 51.777 53.050 -0.034 0.000 0.838 230 N CB 0.935 39.405 38.487 -0.029 0.000 1.177 230 N HN 0.358 nan 8.380 nan 0.000 0.495 231 P HA -0.072 nan 4.420 nan 0.000 0.216 231 P C 1.495 178.758 177.300 -0.061 0.000 1.153 231 P CA 1.063 64.138 63.100 -0.041 0.000 0.848 231 P CB 0.169 31.845 31.700 -0.040 0.000 0.787 232 G N 0.913 109.678 108.800 -0.058 0.000 2.440 232 G HA2 -0.301 3.659 3.960 -0.001 0.000 0.218 232 G HA3 -0.301 3.659 3.960 -0.001 0.000 0.218 232 G C 1.752 176.603 174.900 -0.081 0.000 1.154 232 G CA 1.467 46.530 45.100 -0.061 0.000 0.767 232 G HN 0.301 nan 8.290 nan 0.000 0.552 233 K N 1.207 121.560 120.400 -0.079 0.000 2.057 233 K HA 0.149 4.468 4.320 -0.001 0.000 0.207 233 K C 2.567 179.065 176.600 -0.169 0.000 1.049 233 K CA 1.694 57.925 56.287 -0.094 0.000 0.931 233 K CB -0.631 31.831 32.500 -0.064 0.000 0.714 233 K HN 0.179 nan 8.250 nan 0.000 0.440 234 A N 0.549 123.252 122.820 -0.196 0.000 1.969 234 A HA -0.022 4.297 4.320 -0.001 0.000 0.218 234 A C 2.187 179.496 177.584 -0.459 0.000 1.169 234 A CA 1.479 53.273 52.037 -0.405 0.000 0.635 234 A CB -0.585 18.294 19.000 -0.202 0.000 0.810 234 A HN 0.367 nan 8.150 nan 0.000 0.445 235 I N -0.228 120.201 120.570 -0.235 0.000 2.252 235 I HA -0.240 3.929 4.170 -0.001 0.000 0.245 235 I C 2.890 178.898 176.117 -0.182 0.000 1.102 235 I CA 1.024 62.218 61.300 -0.177 0.000 1.385 235 I CB -0.278 37.667 38.000 -0.091 0.000 1.064 235 I HN 0.324 nan 8.210 nan 0.000 0.414 236 A N 0.095 122.820 122.820 -0.159 0.000 2.019 236 A HA -0.227 4.092 4.320 -0.001 0.000 0.219 236 A C 2.173 179.671 177.584 -0.144 0.000 1.164 236 A CA 1.736 53.700 52.037 -0.121 0.000 0.644 236 A CB -0.436 18.512 19.000 -0.087 0.000 0.805 236 A HN 0.350 nan 8.150 nan 0.000 0.449 237 E N -0.111 119.936 120.200 -0.255 0.000 2.216 237 E HA -0.010 4.340 4.350 -0.001 0.000 0.192 237 E C 1.677 178.142 176.600 -0.225 0.000 0.988 237 E CA 0.715 56.945 56.400 -0.283 0.000 0.834 237 E CB -0.255 29.126 29.700 -0.532 0.000 0.772 237 E HN 0.690 nan 8.360 nan 0.000 0.479 238 I N 0.279 120.689 120.570 -0.268 0.000 2.233 238 I HA -0.253 3.917 4.170 -0.001 0.000 0.243 238 I C 2.092 178.177 176.117 -0.053 0.000 1.093 238 I CA 1.023 62.261 61.300 -0.103 0.000 1.380 238 I CB -0.179 37.758 38.000 -0.105 0.000 1.067 238 I HN 0.008 nan 8.210 nan 0.000 0.413 239 K N 0.975 121.323 120.400 -0.086 0.000 2.063 239 K HA -0.207 4.113 4.320 -0.001 0.000 0.208 239 K C 2.140 178.772 176.600 0.053 0.000 1.048 239 K CA 1.451 57.722 56.287 -0.027 0.000 0.928 239 K CB -0.131 32.354 32.500 -0.025 0.000 0.713 239 K HN 0.261 nan 8.250 nan 0.000 0.442 240 K N 0.371 120.787 120.400 0.027 0.000 2.057 240 K HA -0.078 4.242 4.320 -0.001 0.000 0.207 240 K C 2.166 178.822 176.600 0.092 0.000 1.049 240 K CA 1.427 57.745 56.287 0.052 0.000 0.931 240 K CB -0.079 32.438 32.500 0.029 0.000 0.714 240 K HN 0.163 nan 8.250 nan 0.000 0.440 241 M N 0.051 119.710 119.600 0.099 0.000 2.175 241 M HA -0.112 4.367 4.480 -0.001 0.000 0.264 241 M C 2.167 178.617 176.300 0.250 0.000 1.063 241 M CA 1.174 56.563 55.300 0.148 0.000 1.119 241 M CB -0.100 32.576 32.600 0.126 0.000 1.377 241 M HN 0.128 nan 8.290 nan 0.000 0.415 242 M N -0.448 119.287 119.600 0.225 0.000 2.213 242 M HA -0.097 4.382 4.480 -0.001 0.000 0.263 242 M C 2.172 178.684 176.300 0.352 0.000 1.062 242 M CA 1.399 56.912 55.300 0.356 0.000 1.105 242 M CB -0.941 31.818 32.600 0.265 0.000 1.385 242 M HN 0.310 nan 8.290 nan 0.000 0.417 243 A N -0.490 122.456 122.820 0.211 0.000 2.147 243 A HA 0.012 4.331 4.320 -0.001 0.000 0.211 243 A C 2.059 179.672 177.584 0.049 0.000 1.160 243 A CA 1.279 53.378 52.037 0.103 0.000 0.781 243 A CB -0.517 18.534 19.000 0.086 0.000 0.842 243 A HN 0.538 nan 8.150 nan 0.000 0.475 244 T N -2.628 111.990 114.554 0.107 0.000 3.039 244 T HA 0.123 4.473 4.350 -0.001 0.000 0.250 244 T C 0.841 175.585 174.700 0.073 0.000 1.052 244 T CA 0.398 62.543 62.100 0.076 0.000 1.125 244 T CB -0.779 68.144 68.868 0.092 0.000 0.908 244 T HN 0.524 nan 8.240 nan 0.000 0.473 245 Y N 2.685 123.006 120.300 0.034 0.000 2.511 245 Y HA 0.535 5.085 4.550 -0.001 0.000 0.332 245 Y C 0.045 175.957 175.900 0.021 0.000 1.177 245 Y CA -1.490 56.626 58.100 0.028 0.000 1.422 245 Y CB 0.532 39.011 38.460 0.033 0.000 1.271 245 Y HN -0.241 nan 8.280 nan 0.000 0.550 246 K N 3.305 123.685 120.400 -0.033 0.000 2.090 246 K HA 0.224 4.543 4.320 -0.001 0.000 0.249 246 K C -0.193 176.371 176.600 -0.060 0.000 0.995 246 K CA -0.593 55.627 56.287 -0.111 0.000 0.914 246 K CB 1.153 33.632 32.500 -0.034 0.000 1.057 246 K HN 1.071 nan 8.250 nan 0.000 0.462 247 E N 0.000 120.154 120.200 -0.076 0.000 2.725 247 E HA 0.000 4.349 4.350 -0.001 0.000 0.291 247 E CA 0.000 56.387 56.400 -0.022 0.000 0.976 247 E CB 0.000 29.710 29.700 0.016 0.000 0.812 247 E HN 0.000 nan 8.360 nan 0.000 0.440