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 3bvj_1_B DATA FIRST_RESID 34 DATA SEQUENCE KELSFGARAE LPRIHPVASK LLRLMQKKET NLCLSADVSL ARELLQLADA DATA SEQUENCE LGPSICMLKT HVDILNDFTL DVMKELITLA KCHEFLIFED RKFADIGNTV DATA SEQUENCE KKQYEGGIFK IASWADLVNA HVVPGSGVVK GLQEVGLPLH RGCLLIAEMS DATA SEQUENCE STGSLATGDY TRAAVRMAEE HSEFVVGFIS GSRVSMKPEF LHLTPGVQLE DATA SEQUENCE AGGDNLGQQY NSPQEVIGKR GSDIIIVGRG IISAADRLEA AEMYRKAAWE DATA SEQUENCE AYLSRLG 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 34 K HA 0.000 nan 4.320 nan 0.000 0.191 34 K C 0.000 176.596 176.600 -0.006 0.000 0.988 34 K CA 0.000 56.282 56.287 -0.008 0.000 0.838 34 K CB 0.000 32.492 32.500 -0.013 0.000 1.064 35 E N 4.071 124.258 120.200 -0.020 0.000 2.351 35 E HA 0.094 4.447 4.350 0.006 0.000 0.266 35 E C -0.224 176.359 176.600 -0.029 0.000 1.031 35 E CA 0.031 56.417 56.400 -0.023 0.000 0.911 35 E CB 0.587 30.254 29.700 -0.056 0.000 0.986 35 E HN 0.321 nan 8.360 nan 0.000 0.446 36 L N 2.026 123.250 121.223 0.001 0.000 2.379 36 L HA 0.149 4.493 4.340 0.006 0.000 0.269 36 L C 1.005 177.878 176.870 0.005 0.000 1.084 36 L CA -0.596 54.249 54.840 0.010 0.000 0.802 36 L CB 1.028 43.111 42.059 0.040 0.000 1.175 36 L HN 0.499 nan 8.230 nan 0.000 0.448 37 S N 0.410 116.116 115.700 0.009 0.000 2.580 37 S HA 0.117 4.590 4.470 0.006 0.000 0.266 37 S C 1.064 175.740 174.600 0.126 0.000 1.354 37 S CA -0.396 57.827 58.200 0.039 0.000 1.008 37 S CB 0.315 63.565 63.200 0.084 0.000 0.898 37 S HN 0.386 nan 8.310 nan 0.000 0.555 38 F N 1.696 121.763 119.950 0.195 0.000 2.120 38 F HA 0.022 4.552 4.527 0.005 0.000 0.300 38 F C 2.739 178.598 175.800 0.097 0.000 1.095 38 F CA 1.276 59.328 58.000 0.087 0.000 1.249 38 F CB -1.647 37.364 39.000 0.018 0.000 0.995 38 F HN 0.803 nan 8.300 nan 0.000 0.480 39 G N -0.620 108.366 108.800 0.310 0.000 2.446 39 G HA2 -0.194 3.770 3.960 0.006 0.000 0.217 39 G HA3 -0.194 3.770 3.960 0.006 0.000 0.217 39 G C 1.907 176.891 174.900 0.140 0.000 1.168 39 G CA 1.173 46.393 45.100 0.199 0.000 0.771 39 G HN 0.510 nan 8.290 nan 0.000 0.551 40 A N 0.627 123.522 122.820 0.125 0.000 1.897 40 A HA 0.069 4.393 4.320 0.006 0.000 0.215 40 A C 2.430 180.065 177.584 0.085 0.000 1.181 40 A CA 1.486 53.575 52.037 0.086 0.000 0.620 40 A CB -0.356 18.683 19.000 0.065 0.000 0.821 40 A HN 0.348 nan 8.150 nan 0.000 0.443 41 R N -0.296 120.272 120.500 0.114 0.000 2.127 41 R HA -0.111 4.233 4.340 0.006 0.000 0.238 41 R C 2.288 178.636 176.300 0.080 0.000 1.134 41 R CA 1.143 57.306 56.100 0.105 0.000 0.975 41 R CB -0.476 29.921 30.300 0.161 0.000 0.865 41 R HN 0.504 nan 8.270 nan 0.000 0.447 42 A N 1.021 123.897 122.820 0.095 0.000 2.070 42 A HA -0.167 4.157 4.320 0.006 0.000 0.220 42 A C 1.458 179.067 177.584 0.041 0.000 1.159 42 A CA 1.284 53.360 52.037 0.064 0.000 0.656 42 A CB -0.129 18.916 19.000 0.075 0.000 0.800 42 A HN 0.337 nan 8.150 nan 0.000 0.453 43 E N -0.715 119.510 120.200 0.042 0.000 2.481 43 E HA 0.240 4.594 4.350 0.006 0.000 0.198 43 E C -0.478 176.131 176.600 0.015 0.000 1.027 43 E CA -0.484 55.932 56.400 0.027 0.000 0.900 43 E CB 0.109 29.827 29.700 0.031 0.000 0.993 43 E HN 0.540 nan 8.360 nan 0.000 0.482 44 L N 1.976 123.207 121.223 0.013 0.000 2.525 44 L HA -0.031 4.313 4.340 0.006 0.000 0.278 44 L C -1.418 175.443 176.870 -0.014 0.000 1.218 44 L CA -0.995 53.845 54.840 -0.001 0.000 0.878 44 L CB 0.231 42.284 42.059 -0.009 0.000 1.127 44 L HN -0.107 nan 8.230 nan 0.000 0.492 45 P HA -0.171 nan 4.420 nan 0.000 0.216 45 P C 0.585 177.866 177.300 -0.032 0.000 1.154 45 P CA 1.589 64.678 63.100 -0.019 0.000 0.865 45 P CB 0.140 31.831 31.700 -0.014 0.000 0.789 46 R N -1.223 119.249 120.500 -0.046 0.000 2.586 46 R HA 0.231 4.574 4.340 0.006 0.000 0.306 46 R C 0.152 176.395 176.300 -0.095 0.000 1.079 46 R CA -0.615 55.444 56.100 -0.067 0.000 1.083 46 R CB -0.529 29.727 30.300 -0.074 0.000 1.306 46 R HN 0.195 nan 8.270 nan 0.000 0.567 47 I N 1.095 121.623 120.570 -0.069 0.000 2.529 47 I HA -0.032 4.142 4.170 0.006 0.000 0.284 47 I C 0.505 176.606 176.117 -0.026 0.000 1.082 47 I CA -0.346 60.920 61.300 -0.058 0.000 1.406 47 I CB 0.284 38.267 38.000 -0.028 0.000 1.405 47 I HN 0.161 nan 8.210 nan 0.000 0.548 48 H N 8.953 127.967 119.070 -0.094 0.000 2.732 48 H HA 0.177 4.737 4.556 0.006 0.000 0.351 48 H C -1.961 173.348 175.328 -0.032 0.000 1.090 48 H CA -1.474 54.541 56.048 -0.054 0.000 1.431 48 H CB 1.395 31.116 29.762 -0.069 0.000 1.447 48 H HN 0.456 nan 8.280 nan 0.000 0.582 49 P HA -0.185 nan 4.420 nan 0.000 0.216 49 P C 1.681 179.058 177.300 0.128 0.000 1.153 49 P CA 0.937 64.032 63.100 -0.008 0.000 0.858 49 P CB 0.322 31.976 31.700 -0.076 0.000 0.789 50 V N 0.096 120.217 119.914 0.344 0.000 2.343 50 V HA -0.253 3.871 4.120 0.006 0.000 0.247 50 V C 2.485 178.623 176.094 0.073 0.000 1.051 50 V CA 2.214 64.625 62.300 0.185 0.000 1.036 50 V CB -1.789 30.107 31.823 0.122 0.000 0.654 50 V HN 0.110 nan 8.190 nan 0.000 0.451 51 A N -0.715 122.150 122.820 0.075 0.000 1.902 51 A HA -0.240 4.084 4.320 0.006 0.000 0.217 51 A C 2.555 180.144 177.584 0.008 0.000 1.181 51 A CA 2.254 54.287 52.037 -0.006 0.000 0.623 51 A CB -0.815 18.174 19.000 -0.018 0.000 0.818 51 A HN 0.460 nan 8.150 nan 0.000 0.443 52 S N -0.663 115.057 115.700 0.034 0.000 2.356 52 S HA -0.210 4.264 4.470 0.006 0.000 0.223 52 S C 2.131 176.745 174.600 0.022 0.000 1.032 52 S CA 1.952 60.167 58.200 0.026 0.000 1.005 52 S CB -0.316 62.897 63.200 0.021 0.000 0.867 52 S HN 0.615 nan 8.310 nan 0.000 0.449 53 K N 0.189 120.603 120.400 0.023 0.000 2.009 53 K HA -0.158 4.166 4.320 0.006 0.000 0.210 53 K C 2.172 178.776 176.600 0.007 0.000 1.049 53 K CA 1.721 58.018 56.287 0.017 0.000 0.929 53 K CB -0.454 32.058 32.500 0.021 0.000 0.714 53 K HN 0.350 nan 8.250 nan 0.000 0.440 54 L N 1.584 122.804 121.223 -0.005 0.000 1.990 54 L HA -0.188 4.156 4.340 0.006 0.000 0.213 54 L C 2.035 178.867 176.870 -0.062 0.000 1.072 54 L CA 1.661 56.481 54.840 -0.033 0.000 0.755 54 L CB -0.485 41.538 42.059 -0.060 0.000 0.889 54 L HN 0.263 nan 8.230 nan 0.000 0.432 55 L N -0.959 120.232 121.223 -0.054 0.000 2.083 55 L HA -0.195 4.149 4.340 0.006 0.000 0.209 55 L C 2.791 179.684 176.870 0.038 0.000 1.083 55 L CA 1.307 56.119 54.840 -0.046 0.000 0.752 55 L CB -0.470 41.608 42.059 0.032 0.000 0.899 55 L HN 0.262 nan 8.230 nan 0.000 0.433 56 R N 0.145 120.672 120.500 0.045 0.000 2.070 56 R HA -0.186 4.157 4.340 0.006 0.000 0.233 56 R C 2.263 178.596 176.300 0.054 0.000 1.137 56 R CA 1.745 57.883 56.100 0.064 0.000 0.945 56 R CB -0.691 29.638 30.300 0.048 0.000 0.845 56 R HN 0.302 nan 8.270 nan 0.000 0.430 57 L N -1.372 119.866 121.223 0.025 0.000 2.191 57 L HA -0.025 4.318 4.340 0.006 0.000 0.212 57 L C 2.127 179.000 176.870 0.005 0.000 1.103 57 L CA 1.615 56.466 54.840 0.019 0.000 0.769 57 L CB -0.594 41.478 42.059 0.022 0.000 0.908 57 L HN 0.042 nan 8.230 nan 0.000 0.438 58 M N -0.312 119.280 119.600 -0.013 0.000 2.086 58 M HA -0.201 4.283 4.480 0.006 0.000 0.261 58 M C 2.552 178.915 176.300 0.105 0.000 1.067 58 M CA 2.219 57.505 55.300 -0.024 0.000 1.116 58 M CB -0.354 32.117 32.600 -0.215 0.000 1.348 58 M HN 0.498 nan 8.290 nan 0.000 0.407 59 Q N 0.791 120.729 119.800 0.231 0.000 2.079 59 Q HA -0.217 4.126 4.340 0.006 0.000 0.200 59 Q C 1.948 178.041 176.000 0.155 0.000 0.974 59 Q CA 1.798 57.824 55.803 0.371 0.000 0.840 59 Q CB -0.073 28.875 28.738 0.350 0.000 0.898 59 Q HN 0.383 nan 8.270 nan 0.000 0.430 60 K N 0.030 120.476 120.400 0.076 0.000 2.097 60 K HA -0.151 4.173 4.320 0.006 0.000 0.206 60 K C 1.422 177.995 176.600 -0.046 0.000 1.049 60 K CA 1.471 57.773 56.287 0.026 0.000 0.933 60 K CB 0.113 32.629 32.500 0.027 0.000 0.717 60 K HN 0.075 nan 8.250 nan 0.000 0.442 61 K N 0.371 120.712 120.400 -0.098 0.000 2.367 61 K HA 0.050 4.374 4.320 0.006 0.000 0.194 61 K C -0.636 175.755 176.600 -0.348 0.000 1.027 61 K CA 0.228 56.423 56.287 -0.153 0.000 1.075 61 K CB 0.557 33.005 32.500 -0.086 0.000 0.845 61 K HN 0.187 nan 8.250 nan 0.000 0.529 62 E N 1.145 120.970 120.200 -0.625 0.000 2.252 62 E HA -0.205 4.149 4.350 0.006 0.000 0.218 62 E C -0.621 175.280 176.600 -1.164 0.000 1.253 62 E CA 0.553 55.979 56.400 -1.623 0.000 0.705 62 E CB -1.502 27.344 29.700 -1.423 0.000 1.172 62 E HN 0.134 nan 8.360 nan 0.000 0.369 63 T N 0.746 114.976 114.554 -0.541 0.000 2.928 63 T HA 0.396 4.750 4.350 0.006 0.000 0.296 63 T C -0.392 174.370 174.700 0.103 0.000 1.000 63 T CA -0.659 61.383 62.100 -0.096 0.000 0.989 63 T CB 0.783 69.605 68.868 -0.076 0.000 1.005 63 T HN 0.266 nan 8.240 nan 0.000 0.442 64 N N 4.730 123.583 118.700 0.255 0.000 2.416 64 N HA 0.200 4.944 4.740 0.006 0.000 0.267 64 N C -0.602 174.971 175.510 0.104 0.000 1.294 64 N CA -0.509 52.617 53.050 0.128 0.000 0.891 64 N CB 0.208 38.800 38.487 0.174 0.000 1.238 64 N HN 0.412 nan 8.380 nan 0.000 0.508 65 L N 0.565 121.837 121.223 0.082 0.000 2.282 65 L HA 0.521 4.865 4.340 0.006 0.000 0.288 65 L C -0.803 176.071 176.870 0.007 0.000 1.033 65 L CA -0.901 53.974 54.840 0.058 0.000 0.807 65 L CB 1.341 43.440 42.059 0.067 0.000 1.209 65 L HN 0.275 nan 8.230 nan 0.000 0.423 66 C N 6.705 126.008 119.300 0.004 0.000 2.281 66 C HA 0.584 5.048 4.460 0.006 0.000 0.325 66 C C -0.178 174.778 174.990 -0.057 0.000 1.282 66 C CA -1.017 57.996 59.018 -0.008 0.000 1.640 66 C CB -0.062 27.710 27.740 0.055 0.000 2.288 66 C HN 0.874 nan 8.230 nan 0.000 0.507 67 L N 5.950 127.108 121.223 -0.109 0.000 2.319 67 L HA 0.398 4.742 4.340 0.006 0.000 0.280 67 L C 0.497 177.289 176.870 -0.130 0.000 1.099 67 L CA 0.903 55.660 54.840 -0.138 0.000 0.828 67 L CB 1.332 43.282 42.059 -0.182 0.000 1.150 67 L HN 0.760 nan 8.230 nan 0.000 0.442 68 S N 4.556 120.182 115.700 -0.124 0.000 2.473 68 S HA 0.577 5.050 4.470 0.006 0.000 0.312 68 S C 0.360 174.896 174.600 -0.106 0.000 1.087 68 S CA -0.424 57.700 58.200 -0.126 0.000 1.077 68 S CB -0.014 63.128 63.200 -0.097 0.000 1.065 68 S HN 0.860 nan 8.310 nan 0.000 0.510 69 A N 4.573 127.325 122.820 -0.114 0.000 3.063 69 A HA 0.253 4.577 4.320 0.006 0.000 0.263 69 A C -0.142 177.412 177.584 -0.050 0.000 1.736 69 A CA -0.468 51.518 52.037 -0.085 0.000 1.408 69 A CB -0.308 18.638 19.000 -0.090 0.000 1.108 69 A HN 0.711 nan 8.150 nan 0.000 0.621 70 D N 1.831 122.215 120.400 -0.027 0.000 2.517 70 D HA 0.334 4.977 4.640 0.006 0.000 0.220 70 D C 0.085 176.385 176.300 -0.000 0.000 1.158 70 D CA 0.437 54.445 54.000 0.014 0.000 0.992 70 D CB 0.676 41.499 40.800 0.039 0.000 1.058 70 D HN 0.370 nan 8.370 nan 0.000 0.516 71 V N -1.181 118.731 119.914 -0.003 0.000 3.040 71 V HA 0.597 4.720 4.120 0.006 0.000 0.312 71 V C 0.782 176.877 176.094 0.002 0.000 1.115 71 V CA -0.934 61.363 62.300 -0.005 0.000 0.998 71 V CB 1.986 33.801 31.823 -0.012 0.000 1.042 71 V HN 0.178 nan 8.190 nan 0.000 0.433 72 S N 1.626 117.328 115.700 0.005 0.000 2.539 72 S HA 0.483 4.957 4.470 0.006 0.000 0.221 72 S C 0.105 174.717 174.600 0.020 0.000 0.987 72 S CA -0.203 58.005 58.200 0.013 0.000 0.929 72 S CB -0.450 62.756 63.200 0.011 0.000 0.832 72 S HN 0.621 nan 8.310 nan 0.000 0.492 73 L N 1.118 122.348 121.223 0.012 0.000 2.362 73 L HA 0.634 4.978 4.340 0.006 0.000 0.275 73 L C 1.274 178.147 176.870 0.004 0.000 0.998 73 L CA -0.705 54.142 54.840 0.011 0.000 0.820 73 L CB 1.700 43.763 42.059 0.006 0.000 1.270 73 L HN 0.151 nan 8.230 nan 0.000 0.415 74 A N 3.255 126.078 122.820 0.003 0.000 1.917 74 A HA -0.218 4.105 4.320 0.006 0.000 0.219 74 A C 2.240 179.814 177.584 -0.016 0.000 1.182 74 A CA 2.023 54.052 52.037 -0.013 0.000 0.633 74 A CB -0.471 18.511 19.000 -0.030 0.000 0.819 74 A HN 0.928 nan 8.150 nan 0.000 0.448 75 R N 0.380 120.873 120.500 -0.012 0.000 2.096 75 R HA -0.244 4.100 4.340 0.006 0.000 0.240 75 R C 2.176 178.472 176.300 -0.007 0.000 1.139 75 R CA 2.191 58.286 56.100 -0.009 0.000 0.952 75 R CB -0.387 29.909 30.300 -0.007 0.000 0.854 75 R HN 0.828 nan 8.270 nan 0.000 0.436 76 E N 0.337 120.533 120.200 -0.008 0.000 2.107 76 E HA -0.197 4.157 4.350 0.006 0.000 0.191 76 E C 2.176 178.767 176.600 -0.014 0.000 0.982 76 E CA 0.865 57.259 56.400 -0.010 0.000 0.809 76 E CB -0.513 29.181 29.700 -0.010 0.000 0.756 76 E HN 0.290 nan 8.360 nan 0.000 0.459 77 L N 1.696 122.910 121.223 -0.015 0.000 1.990 77 L HA -0.196 4.147 4.340 0.006 0.000 0.213 77 L C 2.235 179.099 176.870 -0.009 0.000 1.072 77 L CA 1.771 56.599 54.840 -0.020 0.000 0.755 77 L CB -0.488 41.557 42.059 -0.023 0.000 0.889 77 L HN 0.160 nan 8.230 nan 0.000 0.432 78 L N -1.090 120.133 121.223 -0.000 0.000 2.056 78 L HA -0.194 4.149 4.340 0.006 0.000 0.207 78 L C 2.703 179.590 176.870 0.028 0.000 1.078 78 L CA 1.309 56.162 54.840 0.022 0.000 0.749 78 L CB -0.707 41.359 42.059 0.011 0.000 0.901 78 L HN 0.405 nan 8.230 nan 0.000 0.433 79 Q N 0.009 119.815 119.800 0.011 0.000 2.096 79 Q HA -0.209 4.135 4.340 0.006 0.000 0.204 79 Q C 2.377 178.374 176.000 -0.005 0.000 0.982 79 Q CA 1.427 57.234 55.803 0.008 0.000 0.850 79 Q CB -0.173 28.565 28.738 0.000 0.000 0.901 79 Q HN 0.534 nan 8.270 nan 0.000 0.422 80 L N -0.125 121.085 121.223 -0.021 0.000 2.044 80 L HA -0.135 4.209 4.340 0.006 0.000 0.205 80 L C 2.550 179.377 176.870 -0.072 0.000 1.075 80 L CA 0.823 55.633 54.840 -0.050 0.000 0.747 80 L CB -0.616 41.407 42.059 -0.061 0.000 0.903 80 L HN 0.191 nan 8.230 nan 0.000 0.435 81 A N -0.122 122.672 122.820 -0.042 0.000 1.908 81 A HA -0.300 4.023 4.320 0.006 0.000 0.218 81 A C 1.968 179.593 177.584 0.069 0.000 1.181 81 A CA 2.308 54.333 52.037 -0.020 0.000 0.627 81 A CB -0.608 18.472 19.000 0.133 0.000 0.818 81 A HN 0.426 nan 8.150 nan 0.000 0.445 82 D N -0.455 120.005 120.400 0.099 0.000 2.075 82 D HA 0.003 4.647 4.640 0.006 0.000 0.196 82 D C 2.232 178.486 176.300 -0.077 0.000 0.985 82 D CA 1.827 55.911 54.000 0.141 0.000 0.834 82 D CB -0.440 40.451 40.800 0.152 0.000 0.987 82 D HN 0.286 nan 8.370 nan 0.000 0.452 83 A N -0.081 122.706 122.820 -0.056 0.000 1.917 83 A HA -0.146 4.178 4.320 0.006 0.000 0.219 83 A C 2.118 179.608 177.584 -0.156 0.000 1.182 83 A CA 1.346 53.328 52.037 -0.091 0.000 0.633 83 A CB -0.643 18.327 19.000 -0.050 0.000 0.819 83 A HN 0.346 nan 8.150 nan 0.000 0.448 84 L N -0.612 120.512 121.223 -0.166 0.000 2.567 84 L HA 0.198 4.541 4.340 0.006 0.000 0.225 84 L C 2.435 179.163 176.870 -0.236 0.000 1.119 84 L CA 0.929 55.662 54.840 -0.178 0.000 0.871 84 L CB -0.622 41.343 42.059 -0.157 0.000 1.036 84 L HN 0.361 nan 8.230 nan 0.000 0.459 85 G N 0.746 109.363 108.800 -0.304 0.000 2.440 85 G HA2 -0.188 3.775 3.960 0.006 0.000 0.218 85 G HA3 -0.188 3.775 3.960 0.006 0.000 0.218 85 G C -0.633 174.239 174.900 -0.047 0.000 1.154 85 G CA 0.560 45.554 45.100 -0.176 0.000 0.767 85 G HN 0.308 nan 8.290 nan 0.000 0.552 86 P HA 0.003 nan 4.420 nan 0.000 0.219 86 P C 1.859 179.135 177.300 -0.041 0.000 1.146 86 P CA 1.205 64.279 63.100 -0.044 0.000 0.808 86 P CB 0.110 31.769 31.700 -0.069 0.000 0.779 87 S N -0.814 114.840 115.700 -0.075 0.000 2.528 87 S HA 0.125 4.599 4.470 0.006 0.000 0.219 87 S C 1.040 175.608 174.600 -0.054 0.000 0.985 87 S CA -0.069 58.094 58.200 -0.061 0.000 0.914 87 S CB -0.555 62.611 63.200 -0.057 0.000 0.776 87 S HN 0.194 nan 8.310 nan 0.000 0.526 88 I N -1.407 119.122 120.570 -0.068 0.000 2.646 88 I HA 0.446 4.620 4.170 0.006 0.000 0.299 88 I C 1.058 177.178 176.117 0.006 0.000 1.036 88 I CA -1.178 60.078 61.300 -0.074 0.000 1.074 88 I CB 1.660 39.538 38.000 -0.203 0.000 1.258 88 I HN 0.115 nan 8.210 nan 0.000 0.430 89 C N 3.317 122.626 119.300 0.015 0.000 2.563 89 C HA 0.465 4.928 4.460 0.006 0.000 0.268 89 C C 0.543 175.610 174.990 0.128 0.000 1.365 89 C CA -0.207 58.846 59.018 0.059 0.000 1.754 89 C CB -0.623 27.110 27.740 -0.013 0.000 1.932 89 C HN 0.871 nan 8.230 nan 0.000 0.536 90 M N 0.482 120.129 119.600 0.078 0.000 2.414 90 M HA 0.537 5.020 4.480 0.006 0.000 0.287 90 M C -2.366 173.926 176.300 -0.015 0.000 1.181 90 M CA -0.625 54.753 55.300 0.130 0.000 0.933 90 M CB 1.978 34.649 32.600 0.118 0.000 1.732 90 M HN 0.238 nan 8.290 nan 0.000 0.486 91 L N 4.273 125.525 121.223 0.047 0.000 2.319 91 L HA 0.570 4.913 4.340 0.006 0.000 0.281 91 L C -1.011 175.878 176.870 0.032 0.000 1.005 91 L CA -0.315 54.471 54.840 -0.089 0.000 0.828 91 L CB 1.215 43.161 42.059 -0.189 0.000 1.227 91 L HN 0.720 nan 8.230 nan 0.000 0.415 92 K N 3.365 123.722 120.400 -0.072 0.000 2.183 92 K HA 0.506 4.829 4.320 0.006 0.000 0.274 92 K C -0.621 175.814 176.600 -0.274 0.000 1.009 92 K CA -0.397 55.748 56.287 -0.237 0.000 0.888 92 K CB 1.043 33.313 32.500 -0.383 0.000 1.078 92 K HN 0.700 nan 8.250 nan 0.000 0.459 93 T N 0.274 114.648 114.554 -0.299 0.000 2.932 93 T HA 0.349 4.703 4.350 0.006 0.000 0.289 93 T C -0.498 173.969 174.700 -0.389 0.000 1.039 93 T CA -0.883 61.089 62.100 -0.213 0.000 1.024 93 T CB 1.236 70.089 68.868 -0.024 0.000 1.090 93 T HN 0.522 nan 8.240 nan 0.000 0.496 94 H N 1.870 120.851 119.070 -0.147 0.000 2.736 94 H HA 0.331 4.890 4.556 0.005 0.000 0.271 94 H C 0.955 176.164 175.328 -0.199 0.000 1.184 94 H CA -0.555 55.386 56.048 -0.177 0.000 1.378 94 H CB 1.460 31.129 29.762 -0.156 0.000 1.428 94 H HN 0.542 nan 8.280 nan 0.000 0.500 95 V N 2.625 122.434 119.914 -0.176 0.000 2.568 95 V HA -0.223 3.901 4.120 0.006 0.000 0.253 95 V C 1.717 177.467 176.094 -0.574 0.000 1.072 95 V CA 2.471 64.531 62.300 -0.399 0.000 1.084 95 V CB -0.002 31.477 31.823 -0.574 0.000 0.676 95 V HN 0.712 nan 8.190 nan 0.000 0.469 96 D N 0.054 120.158 120.400 -0.493 0.000 2.349 96 D HA -0.083 4.560 4.640 0.006 0.000 0.224 96 D C 1.477 177.755 176.300 -0.038 0.000 1.029 96 D CA 1.036 54.899 54.000 -0.228 0.000 0.879 96 D CB -0.339 40.391 40.800 -0.117 0.000 0.906 96 D HN 0.711 nan 8.370 nan 0.000 0.528 97 I N -3.248 117.295 120.570 -0.045 0.000 4.057 97 I HA 0.249 4.423 4.170 0.006 0.000 0.334 97 I C 0.350 176.484 176.117 0.027 0.000 1.308 97 I CA -0.523 60.772 61.300 -0.007 0.000 1.125 97 I CB 0.115 38.096 38.000 -0.033 0.000 1.034 97 I HN -0.253 nan 8.210 nan 0.000 0.401 98 L N 3.166 124.416 121.223 0.044 0.000 2.485 98 L HA 0.165 4.509 4.340 0.006 0.000 0.279 98 L C 0.901 177.849 176.870 0.130 0.000 1.124 98 L CA -0.084 54.809 54.840 0.089 0.000 0.888 98 L CB 0.040 42.182 42.059 0.138 0.000 1.217 98 L HN 0.262 nan 8.230 nan 0.000 0.464 99 N N 2.105 120.857 118.700 0.088 0.000 2.272 99 N HA -0.153 4.591 4.740 0.006 0.000 0.185 99 N C 0.591 176.163 175.510 0.103 0.000 1.014 99 N CA 1.150 54.251 53.050 0.085 0.000 0.870 99 N CB -0.038 38.479 38.487 0.051 0.000 0.975 99 N HN 0.656 nan 8.380 nan 0.000 0.433 100 D N -1.063 119.397 120.400 0.101 0.000 2.788 100 D HA 0.005 4.649 4.640 0.006 0.000 0.289 100 D C -0.199 176.158 176.300 0.094 0.000 1.340 100 D CA -0.795 53.253 54.000 0.081 0.000 0.831 100 D CB -1.230 39.588 40.800 0.030 0.000 1.103 100 D HN 0.015 nan 8.370 nan 0.000 0.476 101 F N 2.785 122.769 119.950 0.057 0.000 2.623 101 F HA 0.298 4.830 4.527 0.007 0.000 0.383 101 F C 0.289 176.126 175.800 0.062 0.000 1.077 101 F CA 0.372 58.416 58.000 0.073 0.000 1.268 101 F CB 0.612 39.740 39.000 0.213 0.000 1.053 101 F HN 0.109 nan 8.300 nan 0.000 0.571 102 T N 3.688 117.614 114.554 -1.046 0.000 2.864 102 T HA 0.382 4.736 4.350 0.006 0.000 0.299 102 T C 0.673 174.598 174.700 -1.293 0.000 1.166 102 T CA -0.949 60.530 62.100 -1.036 0.000 1.007 102 T CB 1.215 69.840 68.868 -0.405 0.000 1.219 102 T HN 0.660 nan 8.240 nan 0.000 0.506 103 L N 0.539 121.336 121.223 -0.711 0.000 2.191 103 L HA -0.003 4.341 4.340 0.006 0.000 0.212 103 L C 2.488 179.209 176.870 -0.248 0.000 1.103 103 L CA 1.917 56.568 54.840 -0.315 0.000 0.769 103 L CB -0.575 41.479 42.059 -0.009 0.000 0.908 103 L HN 0.923 nan 8.230 nan 0.000 0.438 104 D N -0.186 120.071 120.400 -0.238 0.000 2.133 104 D HA -0.195 4.448 4.640 0.006 0.000 0.195 104 D C 2.064 178.259 176.300 -0.176 0.000 0.997 104 D CA 1.413 55.315 54.000 -0.163 0.000 0.840 104 D CB 0.123 40.841 40.800 -0.137 0.000 0.947 104 D HN 0.046 nan 8.370 nan 0.000 0.452 105 V N 0.332 120.095 119.914 -0.251 0.000 2.343 105 V HA -0.251 3.872 4.120 0.006 0.000 0.247 105 V C 2.333 178.303 176.094 -0.206 0.000 1.051 105 V CA 1.530 63.705 62.300 -0.207 0.000 1.036 105 V CB -0.473 31.215 31.823 -0.225 0.000 0.654 105 V HN 0.364 nan 8.190 nan 0.000 0.451 106 M N -0.143 119.278 119.600 -0.299 0.000 2.175 106 M HA -0.098 4.385 4.480 0.006 0.000 0.264 106 M C 2.092 178.312 176.300 -0.134 0.000 1.063 106 M CA 1.446 56.542 55.300 -0.338 0.000 1.119 106 M CB -1.392 30.802 32.600 -0.676 0.000 1.377 106 M HN 0.293 nan 8.290 nan 0.000 0.415 107 K N 1.272 121.618 120.400 -0.090 0.000 2.057 107 K HA -0.158 4.165 4.320 0.006 0.000 0.207 107 K C 1.673 178.255 176.600 -0.031 0.000 1.049 107 K CA 1.417 57.686 56.287 -0.029 0.000 0.931 107 K CB -0.128 32.356 32.500 -0.027 0.000 0.714 107 K HN 0.452 nan 8.250 nan 0.000 0.440 108 E N 0.656 120.827 120.200 -0.049 0.000 2.077 108 E HA -0.202 4.151 4.350 0.006 0.000 0.193 108 E C 2.081 178.675 176.600 -0.010 0.000 0.989 108 E CA 0.989 57.370 56.400 -0.032 0.000 0.800 108 E CB -0.172 29.506 29.700 -0.038 0.000 0.746 108 E HN 0.149 nan 8.360 nan 0.000 0.452 109 L N 1.213 122.426 121.223 -0.017 0.000 2.046 109 L HA -0.159 4.185 4.340 0.006 0.000 0.208 109 L C 2.140 179.036 176.870 0.042 0.000 1.077 109 L CA 1.451 56.312 54.840 0.036 0.000 0.747 109 L CB -0.257 41.804 42.059 0.002 0.000 0.896 109 L HN 0.079 nan 8.230 nan 0.000 0.432 110 I N -1.182 119.401 120.570 0.021 0.000 2.286 110 I HA -0.307 3.866 4.170 0.006 0.000 0.248 110 I C 2.166 178.247 176.117 -0.059 0.000 1.115 110 I CA 1.578 62.881 61.300 0.004 0.000 1.392 110 I CB -0.554 37.478 38.000 0.054 0.000 1.065 110 I HN 0.280 nan 8.210 nan 0.000 0.418 111 T N 1.213 115.740 114.554 -0.044 0.000 2.746 111 T HA -0.136 4.218 4.350 0.006 0.000 0.267 111 T C 1.906 176.544 174.700 -0.104 0.000 1.039 111 T CA 1.291 63.351 62.100 -0.066 0.000 1.142 111 T CB -0.266 68.576 68.868 -0.044 0.000 0.866 111 T HN 0.253 nan 8.240 nan 0.000 0.444 112 L N 0.692 121.883 121.223 -0.054 0.000 2.056 112 L HA -0.031 4.312 4.340 0.006 0.000 0.207 112 L C 3.081 179.807 176.870 -0.239 0.000 1.078 112 L CA 1.088 55.929 54.840 0.002 0.000 0.749 112 L CB -0.740 41.465 42.059 0.244 0.000 0.901 112 L HN 0.223 nan 8.230 nan 0.000 0.433 113 A N 0.399 122.888 122.820 -0.552 0.000 1.883 113 A HA -0.250 4.073 4.320 0.006 0.000 0.217 113 A C 2.357 179.538 177.584 -0.672 0.000 1.186 113 A CA 1.944 53.228 52.037 -1.254 0.000 0.624 113 A CB -0.392 18.209 19.000 -0.664 0.000 0.822 113 A HN 0.335 nan 8.150 nan 0.000 0.444 114 K N -1.075 119.118 120.400 -0.345 0.000 2.025 114 K HA -0.134 4.190 4.320 0.006 0.000 0.207 114 K C 2.256 178.737 176.600 -0.200 0.000 1.049 114 K CA 1.258 57.417 56.287 -0.213 0.000 0.933 114 K CB -0.580 31.838 32.500 -0.136 0.000 0.714 114 K HN 0.623 nan 8.250 nan 0.000 0.438 115 C N 1.177 120.333 119.300 -0.241 0.000 2.436 115 C HA -0.119 4.344 4.460 0.006 0.000 0.277 115 C C 2.462 177.286 174.990 -0.277 0.000 1.241 115 C CA 0.889 59.731 59.018 -0.293 0.000 1.721 115 C CB -0.902 26.576 27.740 -0.436 0.000 2.043 115 C HN 0.437 nan 8.230 nan 0.000 0.472 116 H N 0.031 119.072 119.070 -0.049 0.000 2.551 116 H HA 0.203 4.762 4.556 0.006 0.000 0.266 116 H C 0.434 175.789 175.328 0.045 0.000 0.964 116 H CA 0.884 56.967 56.048 0.057 0.000 1.180 116 H CB -0.402 29.514 29.762 0.257 0.000 1.408 116 H HN 0.659 nan 8.280 nan 0.000 0.563 117 E N 0.138 120.323 120.200 -0.025 0.000 2.689 117 E HA -0.184 4.169 4.350 0.006 0.000 0.165 117 E C -1.174 175.480 176.600 0.090 0.000 1.609 117 E CA 0.286 56.670 56.400 -0.028 0.000 0.674 117 E CB -1.572 28.143 29.700 0.025 0.000 1.103 117 E HN 0.356 nan 8.360 nan 0.000 0.373 118 F N -1.376 118.607 119.950 0.055 0.000 2.626 118 F HA 0.676 5.207 4.527 0.006 0.000 0.311 118 F C -0.633 175.200 175.800 0.055 0.000 1.088 118 F CA -1.497 56.530 58.000 0.044 0.000 0.949 118 F CB 1.001 40.029 39.000 0.047 0.000 1.322 118 F HN -0.086 nan 8.300 nan 0.000 0.461 119 L N 2.613 124.011 121.223 0.292 0.000 2.399 119 L HA 0.507 4.850 4.340 0.006 0.000 0.266 119 L C -0.366 176.719 176.870 0.358 0.000 1.114 119 L CA -0.842 54.129 54.840 0.218 0.000 0.804 119 L CB 1.587 43.723 42.059 0.128 0.000 1.146 119 L HN 0.621 nan 8.230 nan 0.000 0.451 120 I N 2.267 123.020 120.570 0.306 0.000 2.354 120 I HA 0.235 4.408 4.170 0.006 0.000 0.292 120 I C -0.829 175.508 176.117 0.366 0.000 0.989 120 I CA -0.313 61.210 61.300 0.372 0.000 1.188 120 I CB 1.652 39.898 38.000 0.409 0.000 1.342 120 I HN 0.306 nan 8.210 nan 0.000 0.457 121 F N 7.016 127.050 119.950 0.139 0.000 2.434 121 F HA 0.442 4.972 4.527 0.005 0.000 0.355 121 F C -0.155 175.675 175.800 0.049 0.000 1.115 121 F CA -1.566 56.465 58.000 0.051 0.000 1.010 121 F CB 1.043 40.040 39.000 -0.005 0.000 1.234 121 F HN 0.387 nan 8.300 nan 0.000 0.439 122 E N 4.024 124.355 120.200 0.219 0.000 2.129 122 E HA 0.101 4.455 4.350 0.006 0.000 0.283 122 E C -0.663 175.784 176.600 -0.254 0.000 1.080 122 E CA 0.080 56.463 56.400 -0.028 0.000 0.867 122 E CB 0.332 30.031 29.700 -0.002 0.000 1.056 122 E HN 0.493 nan 8.360 nan 0.000 0.404 123 D N 4.003 124.011 120.400 -0.654 0.000 2.801 123 D HA 0.026 4.670 4.640 0.006 0.000 0.232 123 D C 0.787 176.920 176.300 -0.277 0.000 1.128 123 D CA -0.045 53.563 54.000 -0.653 0.000 1.003 123 D CB -0.051 40.146 40.800 -1.005 0.000 1.110 123 D HN 0.388 nan 8.370 nan 0.000 0.477 124 R N 1.774 122.116 120.500 -0.264 0.000 2.161 124 R HA 0.049 4.392 4.340 0.006 0.000 0.213 124 R C 0.372 176.438 176.300 -0.389 0.000 1.055 124 R CA 0.544 56.396 56.100 -0.413 0.000 0.996 124 R CB -0.153 29.648 30.300 -0.832 0.000 0.901 124 R HN 0.074 nan 8.270 nan 0.000 0.456 125 K N 0.599 120.842 120.400 -0.261 0.000 3.419 125 K HA -0.194 4.129 4.320 0.006 0.000 0.272 125 K C -1.016 175.529 176.600 -0.091 0.000 0.973 125 K CA 0.511 56.692 56.287 -0.177 0.000 0.749 125 K CB -2.133 30.285 32.500 -0.138 0.000 1.403 125 K HN 0.160 nan 8.250 nan 0.000 0.456 126 F N 0.456 120.395 119.950 -0.019 0.000 2.623 126 F HA -0.058 4.472 4.527 0.005 0.000 0.383 126 F C 1.462 177.297 175.800 0.058 0.000 1.077 126 F CA 0.998 59.001 58.000 0.006 0.000 1.268 126 F CB 0.584 39.553 39.000 -0.052 0.000 1.053 126 F HN 0.406 nan 8.300 nan 0.000 0.571 127 A N 1.709 124.689 122.820 0.267 0.000 2.502 127 A HA 0.170 4.494 4.320 0.006 0.000 0.253 127 A C -0.259 177.412 177.584 0.144 0.000 0.938 127 A CA -0.394 51.771 52.037 0.213 0.000 1.086 127 A CB -0.131 19.014 19.000 0.243 0.000 1.176 127 A HN 0.621 nan 8.150 nan 0.000 0.499 128 D N 0.060 120.546 120.400 0.143 0.000 2.569 128 D HA 0.501 5.145 4.640 0.006 0.000 0.266 128 D C 0.528 176.868 176.300 0.067 0.000 1.164 128 D CA -0.332 53.727 54.000 0.098 0.000 1.071 128 D CB 1.345 42.209 40.800 0.107 0.000 1.183 128 D HN 0.437 nan 8.370 nan 0.000 0.613 129 I N -1.753 118.845 120.570 0.046 0.000 2.938 129 I HA 0.307 4.481 4.170 0.006 0.000 0.285 129 I C 1.479 177.603 176.117 0.012 0.000 1.182 129 I CA -0.365 60.950 61.300 0.024 0.000 1.388 129 I CB 0.627 38.638 38.000 0.019 0.000 1.390 129 I HN 0.366 nan 8.210 nan 0.000 0.600 130 G N 3.074 111.869 108.800 -0.008 0.000 2.469 130 G HA2 -0.359 3.605 3.960 0.006 0.000 0.219 130 G HA3 -0.359 3.605 3.960 0.006 0.000 0.219 130 G C 1.276 176.161 174.900 -0.024 0.000 1.150 130 G CA 1.411 46.492 45.100 -0.030 0.000 0.763 130 G HN 0.882 nan 8.290 nan 0.000 0.561 131 N N -0.147 118.547 118.700 -0.011 0.000 2.149 131 N HA -0.098 4.645 4.740 0.006 0.000 0.188 131 N C 2.232 177.746 175.510 0.007 0.000 1.019 131 N CA 2.018 55.065 53.050 -0.005 0.000 0.857 131 N CB -0.258 38.229 38.487 -0.000 0.000 0.997 131 N HN 0.254 nan 8.380 nan 0.000 0.426 132 T N -0.519 114.048 114.554 0.021 0.000 2.770 132 T HA -0.078 4.275 4.350 0.006 0.000 0.263 132 T C 1.976 176.713 174.700 0.061 0.000 1.039 132 T CA 1.426 63.553 62.100 0.044 0.000 1.142 132 T CB -0.414 68.488 68.868 0.056 0.000 0.868 132 T HN 0.296 nan 8.240 nan 0.000 0.435 133 V N 1.464 121.404 119.914 0.044 0.000 2.626 133 V HA -0.088 4.036 4.120 0.006 0.000 0.252 133 V C 2.318 178.372 176.094 -0.066 0.000 1.067 133 V CA 1.923 64.236 62.300 0.022 0.000 1.081 133 V CB -0.913 30.875 31.823 -0.059 0.000 0.686 133 V HN 0.441 nan 8.190 nan 0.000 0.468 134 K N 1.113 121.486 120.400 -0.045 0.000 2.063 134 K HA -0.254 4.070 4.320 0.006 0.000 0.208 134 K C 2.213 178.825 176.600 0.020 0.000 1.048 134 K CA 2.220 58.493 56.287 -0.024 0.000 0.928 134 K CB -0.297 32.180 32.500 -0.038 0.000 0.713 134 K HN 0.560 nan 8.250 nan 0.000 0.442 135 K N 0.354 120.777 120.400 0.037 0.000 2.062 135 K HA -0.108 4.216 4.320 0.006 0.000 0.205 135 K C 2.369 179.037 176.600 0.114 0.000 1.051 135 K CA 1.549 57.869 56.287 0.055 0.000 0.941 135 K CB -0.041 32.487 32.500 0.047 0.000 0.719 135 K HN 0.302 nan 8.250 nan 0.000 0.440 136 Q N -0.469 119.439 119.800 0.180 0.000 2.226 136 Q HA -0.179 4.165 4.340 0.006 0.000 0.204 136 Q C 1.731 178.011 176.000 0.467 0.000 0.975 136 Q CA 1.227 57.222 55.803 0.319 0.000 0.866 136 Q CB -0.060 28.937 28.738 0.433 0.000 0.915 136 Q HN 0.326 nan 8.270 nan 0.000 0.440 137 Y N 1.002 121.382 120.300 0.133 0.000 2.231 137 Y HA -0.055 4.500 4.550 0.008 0.000 0.294 137 Y C 1.988 177.909 175.900 0.035 0.000 1.120 137 Y CA 1.319 59.447 58.100 0.046 0.000 1.141 137 Y CB 0.048 38.277 38.460 -0.386 0.000 1.022 137 Y HN 0.030 nan 8.280 nan 0.000 0.523 138 E N -0.403 119.768 120.200 -0.048 0.000 2.122 138 E HA 0.119 4.473 4.350 0.006 0.000 0.190 138 E C 1.281 177.874 176.600 -0.011 0.000 0.977 138 E CA 0.647 56.965 56.400 -0.136 0.000 0.820 138 E CB -0.168 29.450 29.700 -0.137 0.000 0.770 138 E HN 0.464 nan 8.360 nan 0.000 0.462 139 G N -0.702 108.128 108.800 0.049 0.000 3.039 139 G HA2 0.496 4.460 3.960 0.006 0.000 0.159 139 G HA3 0.496 4.460 3.960 0.006 0.000 0.159 139 G C 0.315 175.265 174.900 0.083 0.000 1.284 139 G CA -0.147 44.987 45.100 0.057 0.000 0.996 139 G HN 0.488 nan 8.290 nan 0.000 0.592 140 G N -1.038 107.790 108.800 0.047 0.000 2.641 140 G HA2 -0.184 3.780 3.960 0.006 0.000 0.254 140 G HA3 -0.184 3.780 3.960 0.006 0.000 0.254 140 G C 0.818 175.710 174.900 -0.015 0.000 1.315 140 G CA 0.149 45.249 45.100 -0.001 0.000 0.907 140 G HN 0.727 nan 8.290 nan 0.000 0.572 141 I N -0.236 120.236 120.570 -0.162 0.000 2.439 141 I HA 0.059 4.232 4.170 0.006 0.000 0.251 141 I C 2.688 178.859 176.117 0.091 0.000 1.139 141 I CA 1.432 62.662 61.300 -0.117 0.000 1.438 141 I CB -1.170 36.637 38.000 -0.321 0.000 1.085 141 I HN 0.390 nan 8.210 nan 0.000 0.427 142 F N 1.496 121.506 119.950 0.100 0.000 2.293 142 F HA 0.040 4.571 4.527 0.006 0.000 0.297 142 F C 1.217 177.273 175.800 0.427 0.000 1.089 142 F CA -0.177 57.872 58.000 0.081 0.000 1.377 142 F CB -0.746 38.215 39.000 -0.065 0.000 1.051 142 F HN 0.028 nan 8.300 nan 0.000 0.511 143 K N 0.555 121.209 120.400 0.422 0.000 3.490 143 K HA -0.247 4.077 4.320 0.006 0.000 0.273 143 K C 0.985 177.665 176.600 0.133 0.000 0.916 143 K CA 0.109 56.557 56.287 0.268 0.000 0.718 143 K CB -1.789 30.877 32.500 0.277 0.000 1.477 143 K HN 0.347 nan 8.250 nan 0.000 0.452 144 I N 0.264 120.859 120.570 0.043 0.000 2.163 144 I HA -0.343 3.830 4.170 0.006 0.000 0.243 144 I C 2.544 178.264 176.117 -0.662 0.000 1.085 144 I CA 1.788 62.827 61.300 -0.435 0.000 1.347 144 I CB -0.305 37.693 38.000 -0.004 0.000 1.044 144 I HN 0.600 nan 8.210 nan 0.000 0.408 145 A N -0.120 122.452 122.820 -0.413 0.000 2.084 145 A HA -0.212 4.111 4.320 0.006 0.000 0.221 145 A C 2.412 179.814 177.584 -0.303 0.000 1.161 145 A CA 2.182 53.892 52.037 -0.543 0.000 0.653 145 A CB -0.626 17.789 19.000 -0.976 0.000 0.802 145 A HN 0.432 nan 8.150 nan 0.000 0.457 146 S N -1.434 114.135 115.700 -0.217 0.000 2.453 146 S HA -0.064 4.409 4.470 0.006 0.000 0.231 146 S C 1.389 176.060 174.600 0.119 0.000 1.005 146 S CA 1.011 59.207 58.200 -0.005 0.000 0.949 146 S CB -0.311 62.970 63.200 0.134 0.000 0.774 146 S HN 1.025 nan 8.310 nan 0.000 0.510 147 W N -0.094 121.274 121.300 0.114 0.000 2.661 147 W HA 0.598 5.262 4.660 0.006 0.000 0.288 147 W C 0.000 176.600 176.519 0.135 0.000 1.014 147 W CA -0.236 57.180 57.345 0.118 0.000 1.396 147 W CB -0.104 29.435 29.460 0.132 0.000 0.963 147 W HN 0.083 nan 8.180 nan 0.000 0.584 148 A N 2.941 125.624 122.820 -0.230 0.000 2.302 148 A HA 0.231 4.555 4.320 0.006 0.000 0.295 148 A C 1.013 178.639 177.584 0.070 0.000 1.235 148 A CA -0.052 51.939 52.037 -0.076 0.000 0.876 148 A CB 0.366 19.135 19.000 -0.385 0.000 1.133 148 A HN 0.134 nan 8.150 nan 0.000 0.533 149 D N 1.761 122.246 120.400 0.142 0.000 2.144 149 D HA -0.052 4.592 4.640 0.006 0.000 0.199 149 D C 0.311 176.650 176.300 0.066 0.000 0.984 149 D CA 1.512 55.578 54.000 0.111 0.000 0.834 149 D CB 0.098 40.961 40.800 0.105 0.000 0.955 149 D HN 0.514 nan 8.370 nan 0.000 0.465 150 L N 0.287 121.552 121.223 0.070 0.000 2.401 150 L HA 0.410 4.753 4.340 0.006 0.000 0.266 150 L C -0.292 176.648 176.870 0.117 0.000 0.991 150 L CA -0.941 53.871 54.840 -0.047 0.000 0.818 150 L CB 2.760 44.672 42.059 -0.246 0.000 1.321 150 L HN -0.220 nan 8.230 nan 0.000 0.413 151 V N -1.194 118.728 119.914 0.013 0.000 3.158 151 V HA 0.757 4.881 4.120 0.006 0.000 0.311 151 V C -1.214 174.908 176.094 0.048 0.000 1.181 151 V CA -0.707 61.696 62.300 0.171 0.000 1.054 151 V CB 2.087 34.014 31.823 0.173 0.000 1.085 151 V HN 0.896 nan 8.190 nan 0.000 0.446 152 N N 0.377 119.195 118.700 0.197 0.000 2.380 152 N HA 0.887 5.631 4.740 0.006 0.000 0.290 152 N C -0.804 174.752 175.510 0.076 0.000 1.236 152 N CA -0.250 52.834 53.050 0.057 0.000 0.780 152 N CB 2.124 40.683 38.487 0.121 0.000 1.438 152 N HN 1.470 nan 8.380 nan 0.000 0.491 153 A N -0.220 122.598 122.820 -0.004 0.000 2.515 153 A HA 0.503 4.827 4.320 0.006 0.000 0.298 153 A C -1.190 176.388 177.584 -0.011 0.000 1.059 153 A CA -0.709 51.354 52.037 0.045 0.000 0.698 153 A CB 0.931 19.966 19.000 0.057 0.000 1.289 153 A HN 0.733 nan 8.150 nan 0.000 0.404 154 H N 1.046 120.180 119.070 0.105 0.000 2.551 154 H HA 0.271 4.831 4.556 0.007 0.000 0.358 154 H C 1.364 176.740 175.328 0.080 0.000 1.151 154 H CA 0.861 56.982 56.048 0.122 0.000 1.374 154 H CB 1.786 31.631 29.762 0.139 0.000 1.473 154 H HN 0.608 nan 8.280 nan 0.000 0.574 155 V N 0.765 120.802 119.914 0.206 0.000 3.650 155 V HA -0.012 4.112 4.120 0.006 0.000 0.271 155 V C 2.040 178.097 176.094 -0.061 0.000 1.281 155 V CA 0.372 62.669 62.300 -0.006 0.000 1.120 155 V CB -0.423 31.313 31.823 -0.145 0.000 0.856 155 V HN 0.455 nan 8.190 nan 0.000 0.443 156 V N 2.354 122.306 119.914 0.063 0.000 2.453 156 V HA -0.105 4.019 4.120 0.006 0.000 0.252 156 V C 0.462 176.578 176.094 0.035 0.000 1.068 156 V CA 2.877 65.225 62.300 0.081 0.000 1.070 156 V CB -1.006 30.945 31.823 0.214 0.000 0.664 156 V HN 0.638 nan 8.190 nan 0.000 0.461 157 P HA 0.264 nan 4.420 nan 0.000 0.237 157 P C 0.646 177.945 177.300 -0.002 0.000 1.178 157 P CA 1.236 64.350 63.100 0.024 0.000 0.766 157 P CB -0.377 31.344 31.700 0.036 0.000 0.876 158 G N -0.052 108.733 108.800 -0.025 0.000 2.710 158 G HA2 -0.175 3.789 3.960 0.006 0.000 0.668 158 G HA3 -0.175 3.789 3.960 0.006 0.000 0.668 158 G C 0.887 175.759 174.900 -0.046 0.000 1.320 158 G CA -0.055 45.023 45.100 -0.036 0.000 0.860 158 G HN 0.195 nan 8.290 nan 0.000 0.538 159 S N -0.671 115.001 115.700 -0.048 0.000 2.474 159 S HA 0.122 4.595 4.470 0.006 0.000 0.235 159 S C 2.549 177.075 174.600 -0.124 0.000 0.997 159 S CA 1.664 59.801 58.200 -0.106 0.000 0.949 159 S CB -0.363 62.808 63.200 -0.048 0.000 0.766 159 S HN 2.253 nan 8.310 nan 0.000 0.517 160 G N 1.294 110.057 108.800 -0.061 0.000 2.485 160 G HA2 -0.182 3.782 3.960 0.006 0.000 0.221 160 G HA3 -0.182 3.782 3.960 0.006 0.000 0.221 160 G C 1.389 176.249 174.900 -0.067 0.000 1.115 160 G CA 0.830 45.899 45.100 -0.052 0.000 0.751 160 G HN 0.495 nan 8.290 nan 0.000 0.567 161 V N 0.256 120.133 119.914 -0.062 0.000 2.343 161 V HA -0.163 3.960 4.120 0.006 0.000 0.247 161 V C 2.955 178.992 176.094 -0.095 0.000 1.051 161 V CA 2.031 64.299 62.300 -0.053 0.000 1.036 161 V CB -0.169 31.651 31.823 -0.004 0.000 0.654 161 V HN 0.230 nan 8.190 nan 0.000 0.451 162 V N -0.071 119.761 119.914 -0.137 0.000 2.307 162 V HA -0.242 3.882 4.120 0.006 0.000 0.245 162 V C 2.467 178.474 176.094 -0.144 0.000 1.045 162 V CA 2.391 64.608 62.300 -0.140 0.000 1.024 162 V CB -0.801 30.841 31.823 -0.302 0.000 0.651 162 V HN 0.527 nan 8.190 nan 0.000 0.449 163 K N 0.406 120.698 120.400 -0.180 0.000 2.074 163 K HA -0.174 4.149 4.320 0.006 0.000 0.209 163 K C 2.235 178.762 176.600 -0.122 0.000 1.048 163 K CA 1.679 57.898 56.287 -0.114 0.000 0.926 163 K CB -0.722 31.740 32.500 -0.063 0.000 0.713 163 K HN 0.567 nan 8.250 nan 0.000 0.444 164 G N 1.316 110.047 108.800 -0.114 0.000 2.421 164 G HA2 -0.218 3.746 3.960 0.006 0.000 0.216 164 G HA3 -0.218 3.746 3.960 0.006 0.000 0.216 164 G C 1.496 176.305 174.900 -0.151 0.000 1.171 164 G CA 0.551 45.583 45.100 -0.113 0.000 0.775 164 G HN 0.092 nan 8.290 nan 0.000 0.543 165 L N 0.948 122.052 121.223 -0.199 0.000 2.046 165 L HA -0.170 4.173 4.340 0.006 0.000 0.208 165 L C 3.243 179.882 176.870 -0.385 0.000 1.077 165 L CA 1.770 56.468 54.840 -0.235 0.000 0.747 165 L CB -0.557 41.329 42.059 -0.288 0.000 0.896 165 L HN 0.492 nan 8.230 nan 0.000 0.432 166 Q N 0.162 119.590 119.800 -0.620 0.000 2.224 166 Q HA -0.223 4.120 4.340 0.006 0.000 0.203 166 Q C 1.631 177.326 176.000 -0.510 0.000 0.970 166 Q CA 1.443 56.646 55.803 -0.999 0.000 0.865 166 Q CB -0.382 27.929 28.738 -0.713 0.000 0.922 166 Q HN 0.531 nan 8.270 nan 0.000 0.445 167 E N 0.589 120.615 120.200 -0.290 0.000 2.160 167 E HA -0.162 4.192 4.350 0.006 0.000 0.195 167 E C 1.965 178.453 176.600 -0.187 0.000 0.991 167 E CA 1.611 57.897 56.400 -0.190 0.000 0.810 167 E CB 0.089 29.712 29.700 -0.128 0.000 0.742 167 E HN 0.291 nan 8.360 nan 0.000 0.466 168 V N -0.067 119.733 119.914 -0.191 0.000 2.575 168 V HA -0.005 4.119 4.120 0.006 0.000 0.242 168 V C 2.218 178.170 176.094 -0.237 0.000 1.045 168 V CA 1.577 63.748 62.300 -0.215 0.000 1.065 168 V CB -0.101 31.564 31.823 -0.263 0.000 0.717 168 V HN 0.332 nan 8.190 nan 0.000 0.467 169 G N -0.313 108.381 108.800 -0.176 0.000 2.430 169 G HA2 -0.083 3.881 3.960 0.006 0.000 0.216 169 G HA3 -0.083 3.881 3.960 0.006 0.000 0.216 169 G C 1.571 176.428 174.900 -0.072 0.000 1.146 169 G CA 0.435 45.538 45.100 0.005 0.000 0.793 169 G HN 0.391 nan 8.290 nan 0.000 0.537 170 L N 0.868 121.922 121.223 -0.281 0.000 1.994 170 L HA -0.048 4.295 4.340 0.006 0.000 0.208 170 L C 0.137 176.858 176.870 -0.247 0.000 1.071 170 L CA 1.317 56.061 54.840 -0.161 0.000 0.745 170 L CB -1.129 40.828 42.059 -0.170 0.000 0.892 170 L HN 0.155 nan 8.230 nan 0.000 0.431 171 P HA -0.152 nan 4.420 nan 0.000 0.219 171 P C 1.452 178.503 177.300 -0.415 0.000 1.146 171 P CA 1.337 64.256 63.100 -0.302 0.000 0.808 171 P CB 0.063 31.656 31.700 -0.179 0.000 0.779 172 L N -2.244 118.827 121.223 -0.252 0.000 2.611 172 L HA 0.131 4.474 4.340 0.006 0.000 0.229 172 L C 0.173 177.084 176.870 0.069 0.000 1.137 172 L CA -0.047 54.745 54.840 -0.080 0.000 0.901 172 L CB -0.934 41.093 42.059 -0.054 0.000 1.098 172 L HN 0.196 nan 8.230 nan 0.000 0.456 173 H N -0.650 118.474 119.070 0.090 0.000 2.839 173 H HA -0.106 4.454 4.556 0.006 0.000 0.298 173 H C 0.155 175.609 175.328 0.210 0.000 1.224 173 H CA 0.109 56.236 56.048 0.132 0.000 1.144 173 H CB -1.175 28.631 29.762 0.072 0.000 1.372 173 H HN 0.315 nan 8.280 nan 0.000 0.408 174 R N 0.558 121.257 120.500 0.331 0.000 2.607 174 R HA 0.751 5.095 4.340 0.006 0.000 0.261 174 R C 1.074 177.530 176.300 0.260 0.000 1.051 174 R CA -0.102 56.189 56.100 0.319 0.000 1.110 174 R CB 1.220 31.756 30.300 0.394 0.000 1.158 174 R HN 0.305 nan 8.270 nan 0.000 0.543 175 G N -1.111 107.629 108.800 -0.101 0.000 2.605 175 G HA2 0.507 4.471 3.960 0.006 0.000 0.296 175 G HA3 0.507 4.471 3.960 0.006 0.000 0.296 175 G C -1.391 173.037 174.900 -0.786 0.000 1.304 175 G CA -0.320 44.408 45.100 -0.621 0.000 0.941 175 G HN 0.562 nan 8.290 nan 0.000 0.475 176 C N 0.919 119.565 119.300 -1.090 0.000 2.563 176 C HA 0.816 5.279 4.460 0.006 0.000 0.314 176 C C -0.522 174.103 174.990 -0.610 0.000 1.199 176 C CA -0.718 57.787 59.018 -0.855 0.000 1.564 176 C CB 0.133 27.203 27.740 -1.116 0.000 2.173 176 C HN 0.630 nan 8.230 nan 0.000 0.485 177 L N 5.547 126.483 121.223 -0.480 0.000 2.317 177 L HA 0.585 4.929 4.340 0.006 0.000 0.281 177 L C -0.465 176.233 176.870 -0.286 0.000 1.024 177 L CA -0.452 54.131 54.840 -0.429 0.000 0.810 177 L CB 1.284 43.068 42.059 -0.458 0.000 1.240 177 L HN 0.484 nan 8.230 nan 0.000 0.427 178 L N 4.158 125.215 121.223 -0.276 0.000 2.295 178 L HA 0.451 4.794 4.340 0.006 0.000 0.285 178 L C -0.097 176.819 176.870 0.076 0.000 1.035 178 L CA -0.621 54.166 54.840 -0.088 0.000 0.806 178 L CB 1.802 43.819 42.059 -0.070 0.000 1.214 178 L HN 0.514 nan 8.230 nan 0.000 0.426 179 I N 3.179 123.796 120.570 0.078 0.000 2.372 179 I HA 0.018 4.192 4.170 0.006 0.000 0.298 179 I C 1.202 177.473 176.117 0.257 0.000 1.137 179 I CA 0.178 61.562 61.300 0.139 0.000 1.314 179 I CB 0.975 38.994 38.000 0.031 0.000 1.444 179 I HN 0.789 nan 8.210 nan 0.000 0.541 180 A N 5.621 128.585 122.820 0.240 0.000 1.984 180 A HA 0.145 4.469 4.320 0.006 0.000 0.214 180 A C 0.762 178.448 177.584 0.171 0.000 1.173 180 A CA 0.825 52.976 52.037 0.191 0.000 0.673 180 A CB 0.164 19.177 19.000 0.021 0.000 0.830 180 A HN 0.681 nan 8.150 nan 0.000 0.453 181 E N -1.694 118.586 120.200 0.134 0.000 2.413 181 E HA 0.621 4.974 4.350 0.006 0.000 0.277 181 E C -1.418 175.228 176.600 0.076 0.000 0.958 181 E CA -0.574 55.874 56.400 0.079 0.000 0.779 181 E CB 1.839 31.566 29.700 0.044 0.000 1.278 181 E HN 0.240 nan 8.360 nan 0.000 0.456 182 M N 0.806 120.427 119.600 0.035 0.000 2.602 182 M HA 0.221 4.705 4.480 0.006 0.000 0.312 182 M C 0.753 177.055 176.300 0.004 0.000 1.181 182 M CA -0.585 54.735 55.300 0.033 0.000 0.910 182 M CB 2.057 34.676 32.600 0.032 0.000 1.723 182 M HN 0.653 nan 8.290 nan 0.000 0.459 183 S N -0.757 114.942 115.700 -0.002 0.000 2.527 183 S HA 0.043 4.516 4.470 0.006 0.000 0.222 183 S C 0.620 175.183 174.600 -0.063 0.000 0.985 183 S CA 0.011 58.193 58.200 -0.029 0.000 0.921 183 S CB -0.389 62.788 63.200 -0.038 0.000 0.772 183 S HN 0.717 nan 8.310 nan 0.000 0.529 184 S N 1.325 116.992 115.700 -0.055 0.000 2.632 184 S HA 0.455 4.929 4.470 0.006 0.000 0.271 184 S C -0.103 174.460 174.600 -0.063 0.000 1.260 184 S CA -0.668 57.490 58.200 -0.070 0.000 1.010 184 S CB 0.656 63.822 63.200 -0.058 0.000 0.965 184 S HN 0.211 nan 8.310 nan 0.000 0.534 185 T N 1.908 116.424 114.554 -0.065 0.000 2.834 185 T HA 0.494 4.848 4.350 0.006 0.000 0.298 185 T C 1.373 176.042 174.700 -0.052 0.000 0.966 185 T CA 0.767 62.834 62.100 -0.054 0.000 1.141 185 T CB 0.122 68.959 68.868 -0.051 0.000 0.905 185 T HN 1.473 nan 8.240 nan 0.000 0.535 186 G N 2.912 111.682 108.800 -0.050 0.000 2.141 186 G HA2 -0.280 3.683 3.960 0.006 0.000 0.242 186 G HA3 -0.280 3.683 3.960 0.006 0.000 0.242 186 G C 0.430 175.288 174.900 -0.071 0.000 0.982 186 G CA 0.156 45.223 45.100 -0.054 0.000 0.662 186 G HN 0.992 nan 8.290 nan 0.000 0.527 187 S N -0.357 115.298 115.700 -0.075 0.000 2.626 187 S HA 0.210 4.684 4.470 0.006 0.000 0.303 187 S C 1.635 176.155 174.600 -0.133 0.000 1.256 187 S CA 0.374 58.514 58.200 -0.100 0.000 1.069 187 S CB 0.105 63.258 63.200 -0.079 0.000 0.807 187 S HN 0.589 nan 8.310 nan 0.000 0.500 188 L N 4.063 125.164 121.223 -0.203 0.000 2.611 188 L HA 0.260 4.604 4.340 0.006 0.000 0.229 188 L C 1.330 177.946 176.870 -0.423 0.000 1.137 188 L CA -0.029 54.660 54.840 -0.251 0.000 0.901 188 L CB -0.416 41.496 42.059 -0.245 0.000 1.098 188 L HN 0.738 nan 8.230 nan 0.000 0.456 189 A N 1.062 123.638 122.820 -0.408 0.000 3.094 189 A HA 0.482 4.805 4.320 0.006 0.000 0.288 189 A C 0.453 177.992 177.584 -0.075 0.000 1.519 189 A CA -0.179 51.599 52.037 -0.431 0.000 1.227 189 A CB -0.666 18.181 19.000 -0.256 0.000 1.175 189 A HN 0.301 nan 8.150 nan 0.000 0.568 190 T N -3.283 111.253 114.554 -0.031 0.000 2.865 190 T HA 0.747 5.100 4.350 0.006 0.000 0.294 190 T C 0.888 175.622 174.700 0.057 0.000 1.119 190 T CA 0.183 62.290 62.100 0.011 0.000 1.007 190 T CB 1.192 70.047 68.868 -0.021 0.000 1.225 190 T HN 1.931 nan 8.240 nan 0.000 0.515 191 G N 1.717 110.538 108.800 0.035 0.000 2.690 191 G HA2 -0.367 3.596 3.960 0.006 0.000 0.334 191 G HA3 -0.367 3.596 3.960 0.006 0.000 0.334 191 G C 0.624 175.557 174.900 0.054 0.000 1.250 191 G CA 1.049 46.170 45.100 0.035 0.000 0.994 191 G HN 0.832 nan 8.290 nan 0.000 0.549 192 D N -0.684 119.752 120.400 0.061 0.000 2.178 192 D HA -0.018 4.626 4.640 0.006 0.000 0.202 192 D C 1.893 178.240 176.300 0.079 0.000 0.974 192 D CA 1.571 55.604 54.000 0.055 0.000 0.841 192 D CB -0.237 40.589 40.800 0.044 0.000 0.953 192 D HN 0.480 nan 8.370 nan 0.000 0.478 193 Y N 1.517 121.814 120.300 -0.004 0.000 2.145 193 Y HA -0.258 4.290 4.550 -0.004 0.000 0.286 193 Y C 2.337 178.238 175.900 0.002 0.000 1.145 193 Y CA 1.925 60.026 58.100 0.003 0.000 1.148 193 Y CB -0.234 38.229 38.460 0.004 0.000 0.981 193 Y HN -0.098 nan 8.280 nan 0.000 0.507 194 T N 0.594 115.288 114.554 0.235 0.000 2.708 194 T HA -0.179 4.174 4.350 0.006 0.000 0.266 194 T C 1.819 176.513 174.700 -0.009 0.000 1.037 194 T CA 1.744 63.910 62.100 0.109 0.000 1.146 194 T CB -0.258 68.642 68.868 0.053 0.000 0.865 194 T HN 0.342 nan 8.240 nan 0.000 0.435 195 R N 1.068 121.562 120.500 -0.010 0.000 2.105 195 R HA 0.005 4.349 4.340 0.006 0.000 0.239 195 R C 2.833 179.110 176.300 -0.038 0.000 1.135 195 R CA 1.271 57.352 56.100 -0.032 0.000 0.967 195 R CB -0.514 29.777 30.300 -0.015 0.000 0.861 195 R HN 0.379 nan 8.270 nan 0.000 0.442 196 A N 1.370 124.157 122.820 -0.055 0.000 1.902 196 A HA -0.124 4.200 4.320 0.006 0.000 0.217 196 A C 2.397 179.935 177.584 -0.077 0.000 1.181 196 A CA 1.673 53.660 52.037 -0.084 0.000 0.623 196 A CB -0.614 18.293 19.000 -0.155 0.000 0.818 196 A HN 0.400 nan 8.150 nan 0.000 0.443 197 A N -0.513 122.255 122.820 -0.087 0.000 1.877 197 A HA -0.036 4.288 4.320 0.006 0.000 0.216 197 A C 2.238 179.893 177.584 0.118 0.000 1.186 197 A CA 1.894 53.934 52.037 0.005 0.000 0.620 197 A CB -1.035 18.001 19.000 0.059 0.000 0.822 197 A HN 0.419 nan 8.150 nan 0.000 0.443 198 V N 0.100 120.027 119.914 0.020 0.000 2.343 198 V HA -0.269 3.855 4.120 0.006 0.000 0.247 198 V C 2.658 178.789 176.094 0.062 0.000 1.051 198 V CA 2.327 64.637 62.300 0.018 0.000 1.036 198 V CB -0.851 30.862 31.823 -0.182 0.000 0.654 198 V HN 0.674 nan 8.190 nan 0.000 0.451 199 R N -0.391 120.127 120.500 0.031 0.000 2.083 199 R HA -0.200 4.144 4.340 0.006 0.000 0.237 199 R C 2.375 178.721 176.300 0.076 0.000 1.137 199 R CA 2.213 58.340 56.100 0.044 0.000 0.951 199 R CB -0.302 30.012 30.300 0.023 0.000 0.851 199 R HN 0.463 nan 8.270 nan 0.000 0.434 200 M N -0.098 119.551 119.600 0.080 0.000 2.117 200 M HA -0.150 4.334 4.480 0.006 0.000 0.262 200 M C 2.146 178.555 176.300 0.181 0.000 1.065 200 M CA 1.992 57.377 55.300 0.142 0.000 1.114 200 M CB -0.069 32.559 32.600 0.047 0.000 1.361 200 M HN 0.361 nan 8.290 nan 0.000 0.408 201 A N 0.097 122.944 122.820 0.045 0.000 1.873 201 A HA -0.184 4.139 4.320 0.006 0.000 0.215 201 A C 1.807 179.418 177.584 0.045 0.000 1.186 201 A CA 1.836 53.803 52.037 -0.116 0.000 0.616 201 A CB -0.788 17.855 19.000 -0.596 0.000 0.823 201 A HN 0.632 nan 8.150 nan 0.000 0.442 202 E N -0.140 120.100 120.200 0.068 0.000 2.153 202 E HA -0.189 4.164 4.350 0.006 0.000 0.194 202 E C 1.599 178.299 176.600 0.167 0.000 0.988 202 E CA 1.325 57.873 56.400 0.248 0.000 0.811 202 E CB -0.149 29.673 29.700 0.204 0.000 0.746 202 E HN 0.744 nan 8.360 nan 0.000 0.466 203 E N -0.354 119.894 120.200 0.080 0.000 2.478 203 E HA -0.024 4.329 4.350 0.006 0.000 0.194 203 E C 0.105 176.490 176.600 -0.359 0.000 1.045 203 E CA 0.319 56.656 56.400 -0.104 0.000 0.868 203 E CB 0.251 29.867 29.700 -0.140 0.000 0.885 203 E HN 0.344 nan 8.360 nan 0.000 0.505 204 H N -0.964 118.163 119.070 0.095 0.000 2.587 204 H HA 0.098 4.657 4.556 0.005 0.000 0.245 204 H C 1.164 176.580 175.328 0.147 0.000 1.238 204 H CA -0.084 56.028 56.048 0.107 0.000 0.963 204 H CB 0.561 30.379 29.762 0.093 0.000 1.904 204 H HN 0.033 nan 8.280 nan 0.000 0.584 205 S N -0.389 115.437 115.700 0.210 0.000 2.507 205 S HA -0.156 4.317 4.470 0.006 0.000 0.235 205 S C 1.413 176.135 174.600 0.204 0.000 0.988 205 S CA 0.906 59.236 58.200 0.217 0.000 0.944 205 S CB 0.157 63.448 63.200 0.151 0.000 0.762 205 S HN 0.363 nan 8.310 nan 0.000 0.526 206 E N 0.259 120.584 120.200 0.209 0.000 2.268 206 E HA 0.080 4.433 4.350 0.006 0.000 0.195 206 E C 1.240 178.104 176.600 0.440 0.000 0.995 206 E CA 0.914 57.457 56.400 0.239 0.000 0.836 206 E CB -0.236 29.558 29.700 0.157 0.000 0.763 206 E HN 0.734 nan 8.360 nan 0.000 0.491 207 F N -0.941 119.115 119.950 0.177 0.000 2.729 207 F HA 0.247 4.777 4.527 0.005 0.000 0.304 207 F C 0.020 175.759 175.800 -0.101 0.000 1.008 207 F CA -0.279 57.771 58.000 0.082 0.000 1.188 207 F CB 0.892 39.922 39.000 0.049 0.000 0.980 207 F HN -0.327 nan 8.300 nan 0.000 0.627 208 V N 3.588 123.430 119.914 -0.121 0.000 2.408 208 V HA 0.156 4.279 4.120 0.006 0.000 0.267 208 V C 1.152 177.152 176.094 -0.157 0.000 1.047 208 V CA 0.334 62.470 62.300 -0.274 0.000 0.937 208 V CB 0.798 32.531 31.823 -0.149 0.000 0.999 208 V HN 0.216 nan 8.190 nan 0.000 0.472 209 V N 2.356 122.067 119.914 -0.339 0.000 3.621 209 V HA 0.789 4.913 4.120 0.006 0.000 0.285 209 V C 0.719 176.748 176.094 -0.109 0.000 1.346 209 V CA 0.935 63.103 62.300 -0.220 0.000 1.104 209 V CB -0.195 31.403 31.823 -0.376 0.000 0.913 209 V HN 1.001 nan 8.190 nan 0.000 0.432 210 G N -0.175 108.397 108.800 -0.379 0.000 2.367 210 G HA2 0.437 4.401 3.960 0.006 0.000 0.272 210 G HA3 0.437 4.401 3.960 0.006 0.000 0.272 210 G C -1.756 172.522 174.900 -1.037 0.000 1.271 210 G CA -0.586 44.125 45.100 -0.648 0.000 0.893 210 G HN 0.184 nan 8.290 nan 0.000 0.485 211 F N -0.156 119.640 119.950 -0.255 0.000 2.576 211 F HA 0.658 5.190 4.527 0.009 0.000 0.313 211 F C -0.033 175.712 175.800 -0.091 0.000 1.078 211 F CA -1.106 56.790 58.000 -0.172 0.000 0.921 211 F CB 2.092 41.013 39.000 -0.132 0.000 1.232 211 F HN 0.176 nan 8.300 nan 0.000 0.459 212 I N 2.530 123.184 120.570 0.140 0.000 2.325 212 I HA 0.454 4.627 4.170 0.006 0.000 0.291 212 I C 0.066 176.292 176.117 0.181 0.000 1.019 212 I CA -0.171 61.215 61.300 0.143 0.000 1.302 212 I CB 0.204 38.273 38.000 0.115 0.000 1.401 212 I HN 0.692 nan 8.210 nan 0.000 0.485 213 S N 2.978 118.782 115.700 0.173 0.000 2.615 213 S HA 0.641 5.114 4.470 0.006 0.000 0.269 213 S C 0.426 175.087 174.600 0.102 0.000 1.161 213 S CA -0.254 58.026 58.200 0.132 0.000 0.817 213 S CB 1.459 64.739 63.200 0.133 0.000 1.131 213 S HN 0.636 nan 8.310 nan 0.000 0.467 214 G N 0.207 109.044 108.800 0.061 0.000 2.683 214 G HA2 0.431 4.395 3.960 0.006 0.000 0.213 214 G HA3 0.431 4.395 3.960 0.006 0.000 0.213 214 G C 0.415 175.333 174.900 0.030 0.000 1.142 214 G CA 0.608 45.736 45.100 0.047 0.000 0.793 214 G HN 1.523 nan 8.290 nan 0.000 0.534 215 S N -1.484 114.219 115.700 0.005 0.000 2.688 215 S HA 0.520 4.994 4.470 0.006 0.000 0.275 215 S C -0.618 173.885 174.600 -0.162 0.000 1.175 215 S CA -0.955 57.214 58.200 -0.052 0.000 0.818 215 S CB 1.693 64.862 63.200 -0.052 0.000 1.157 215 S HN 0.243 nan 8.310 nan 0.000 0.482 216 R N 0.571 120.890 120.500 -0.301 0.000 2.480 216 R HA 0.309 4.653 4.340 0.006 0.000 0.303 216 R C 0.877 176.979 176.300 -0.330 0.000 0.985 216 R CA 0.483 56.210 56.100 -0.622 0.000 1.051 216 R CB 0.141 30.203 30.300 -0.396 0.000 0.935 216 R HN 0.778 nan 8.270 nan 0.000 0.410 217 V N 0.272 120.040 119.914 -0.242 0.000 3.570 217 V HA 0.232 4.356 4.120 0.006 0.000 0.257 217 V C 0.431 176.434 176.094 -0.152 0.000 1.272 217 V CA 0.419 62.602 62.300 -0.195 0.000 1.079 217 V CB 0.788 32.386 31.823 -0.376 0.000 0.829 217 V HN 0.530 nan 8.190 nan 0.000 0.454 218 S N -0.003 115.756 115.700 0.098 0.000 2.503 218 S HA 0.614 5.087 4.470 0.006 0.000 0.301 218 S C 0.391 175.136 174.600 0.241 0.000 1.087 218 S CA -0.676 57.614 58.200 0.150 0.000 1.042 218 S CB 1.761 65.119 63.200 0.264 0.000 1.043 218 S HN 0.190 nan 8.310 nan 0.000 0.489 219 M N 2.544 122.249 119.600 0.175 0.000 2.561 219 M HA 0.194 4.677 4.480 0.006 0.000 0.238 219 M C -0.009 176.406 176.300 0.190 0.000 1.131 219 M CA 0.558 55.948 55.300 0.150 0.000 1.046 219 M CB -1.020 31.634 32.600 0.090 0.000 1.532 219 M HN 0.525 nan 8.290 nan 0.000 0.497 220 K N 2.063 122.632 120.400 0.281 0.000 2.285 220 K HA 0.165 4.488 4.320 0.006 0.000 0.286 220 K C -1.621 175.124 176.600 0.242 0.000 1.072 220 K CA -1.322 55.118 56.287 0.254 0.000 0.913 220 K CB 0.938 33.632 32.500 0.323 0.000 1.067 220 K HN -0.066 nan 8.250 nan 0.000 0.479 221 P HA -0.057 nan 4.420 nan 0.000 0.241 221 P C 0.015 177.356 177.300 0.069 0.000 1.191 221 P CA 0.737 63.920 63.100 0.138 0.000 0.771 221 P CB 0.430 32.192 31.700 0.103 0.000 0.929 222 E N -0.494 119.668 120.200 -0.064 0.000 2.338 222 E HA -0.011 4.343 4.350 0.006 0.000 0.197 222 E C 0.292 176.715 176.600 -0.296 0.000 1.007 222 E CA 0.571 56.839 56.400 -0.219 0.000 0.849 222 E CB -0.618 28.845 29.700 -0.395 0.000 0.774 222 E HN 0.359 nan 8.360 nan 0.000 0.506 223 F N 0.311 120.274 119.950 0.022 0.000 2.394 223 F HA 0.299 4.832 4.527 0.009 0.000 0.340 223 F C 0.372 176.113 175.800 -0.099 0.000 1.105 223 F CA -1.034 56.917 58.000 -0.080 0.000 1.124 223 F CB 0.745 39.721 39.000 -0.040 0.000 1.145 223 F HN -0.213 nan 8.300 nan 0.000 0.505 224 L N 3.160 124.397 121.223 0.024 0.000 2.375 224 L HA 0.358 4.702 4.340 0.006 0.000 0.271 224 L C -0.788 176.004 176.870 -0.129 0.000 1.107 224 L CA -0.508 54.322 54.840 -0.016 0.000 0.806 224 L CB 0.768 42.784 42.059 -0.071 0.000 1.146 224 L HN 0.559 nan 8.230 nan 0.000 0.447 225 H N 2.509 121.679 119.070 0.167 0.000 2.539 225 H HA 0.570 5.129 4.556 0.005 0.000 0.332 225 H C -1.149 174.239 175.328 0.100 0.000 1.031 225 H CA -0.538 55.613 56.048 0.172 0.000 1.206 225 H CB 1.368 31.233 29.762 0.172 0.000 1.446 225 H HN 0.211 nan 8.280 nan 0.000 0.496 226 L N 2.841 124.165 121.223 0.169 0.000 2.346 226 L HA 0.507 4.851 4.340 0.006 0.000 0.276 226 L C -0.038 176.916 176.870 0.139 0.000 1.006 226 L CA -0.277 54.633 54.840 0.117 0.000 0.817 226 L CB 1.984 44.077 42.059 0.057 0.000 1.272 226 L HN 0.643 nan 8.230 nan 0.000 0.421 227 T N 4.089 118.720 114.554 0.127 0.000 2.864 227 T HA 0.506 4.859 4.350 0.006 0.000 0.299 227 T C -2.629 172.135 174.700 0.106 0.000 1.011 227 T CA -1.021 61.150 62.100 0.118 0.000 0.975 227 T CB 1.858 70.793 68.868 0.113 0.000 0.962 227 T HN 0.303 nan 8.240 nan 0.000 0.448 228 P HA 0.501 nan 4.420 nan 0.000 0.284 228 P C 0.486 177.846 177.300 0.100 0.000 1.292 228 P CA -0.152 63.003 63.100 0.091 0.000 0.800 228 P CB 0.641 32.389 31.700 0.079 0.000 1.188 229 G N -1.824 107.057 108.800 0.134 0.000 2.248 229 G HA2 -0.077 3.886 3.960 0.006 0.000 0.252 229 G HA3 -0.077 3.886 3.960 0.006 0.000 0.252 229 G C -0.568 174.538 174.900 0.343 0.000 1.085 229 G CA -0.251 44.935 45.100 0.144 0.000 0.845 229 G HN 0.478 nan 8.290 nan 0.000 0.494 230 V N 0.541 120.670 119.914 0.359 0.000 2.531 230 V HA 0.758 4.881 4.120 0.006 0.000 0.301 230 V C 0.117 176.265 176.094 0.090 0.000 1.034 230 V CA -0.544 61.898 62.300 0.236 0.000 0.865 230 V CB 1.807 33.717 31.823 0.144 0.000 0.995 230 V HN 0.520 nan 8.190 nan 0.000 0.424 231 Q N 2.711 122.567 119.800 0.094 0.000 2.462 231 Q HA 0.496 4.839 4.340 0.006 0.000 0.285 231 Q C 0.319 176.422 176.000 0.172 0.000 1.035 231 Q CA -0.863 54.988 55.803 0.081 0.000 0.799 231 Q CB 3.048 31.575 28.738 -0.353 0.000 1.452 231 Q HN 0.518 nan 8.270 nan 0.000 0.404 232 L N 0.113 121.420 121.223 0.142 0.000 2.093 232 L HA -0.057 4.286 4.340 0.006 0.000 0.208 232 L C 0.540 177.405 176.870 -0.008 0.000 1.085 232 L CA 1.236 56.056 54.840 -0.034 0.000 0.755 232 L CB 0.021 41.947 42.059 -0.221 0.000 0.904 232 L HN 0.480 nan 8.230 nan 0.000 0.435 233 E N 0.206 120.404 120.200 -0.004 0.000 2.242 233 E HA 0.419 4.772 4.350 0.006 0.000 0.275 233 E C -0.295 176.325 176.600 0.033 0.000 1.002 233 E CA -0.326 56.077 56.400 0.004 0.000 0.841 233 E CB 1.670 31.366 29.700 -0.008 0.000 1.109 233 E HN 0.064 nan 8.360 nan 0.000 0.394 234 A N 1.245 124.095 122.820 0.050 0.000 2.466 234 A HA 0.553 4.876 4.320 0.006 0.000 0.238 234 A C 0.764 178.414 177.584 0.110 0.000 1.074 234 A CA 0.951 53.039 52.037 0.084 0.000 0.774 234 A CB 0.095 19.131 19.000 0.061 0.000 1.015 234 A HN 0.716 nan 8.150 nan 0.000 0.498 235 G N -0.809 108.087 108.800 0.161 0.000 2.250 235 G HA2 0.569 4.532 3.960 0.006 0.000 0.252 235 G HA3 0.569 4.532 3.960 0.006 0.000 0.252 235 G C -0.034 175.026 174.900 0.268 0.000 1.325 235 G CA 0.122 45.327 45.100 0.175 0.000 1.091 235 G HN 2.429 nan 8.290 nan 0.000 0.476 236 G N -0.910 108.045 108.800 0.258 0.000 2.570 236 G HA2 0.749 4.712 3.960 0.006 0.000 0.310 236 G HA3 0.749 4.712 3.960 0.006 0.000 0.310 236 G C -1.670 173.326 174.900 0.159 0.000 1.266 236 G CA 1.116 46.288 45.100 0.121 0.000 0.825 236 G HN 1.621 nan 8.290 nan 0.000 0.483 237 D N -2.159 118.257 120.400 0.027 0.000 2.553 237 D HA 0.345 4.989 4.640 0.006 0.000 0.249 237 D C 0.739 177.042 176.300 0.006 0.000 1.062 237 D CA -0.616 53.412 54.000 0.047 0.000 1.085 237 D CB 0.622 41.455 40.800 0.056 0.000 1.350 237 D HN 0.340 nan 8.370 nan 0.000 0.575 238 N N -0.708 117.998 118.700 0.010 0.000 2.550 238 N HA -0.014 4.730 4.740 0.006 0.000 0.186 238 N C 0.626 176.128 175.510 -0.013 0.000 1.110 238 N CA 0.692 53.741 53.050 -0.001 0.000 0.912 238 N CB -0.214 38.275 38.487 0.004 0.000 0.968 238 N HN 0.391 nan 8.380 nan 0.000 0.448 239 L N -0.953 120.257 121.223 -0.022 0.000 3.209 239 L HA 0.496 4.840 4.340 0.006 0.000 0.279 239 L C 0.864 177.707 176.870 -0.045 0.000 1.301 239 L CA -0.184 54.638 54.840 -0.030 0.000 1.004 239 L CB 0.370 42.413 42.059 -0.027 0.000 1.402 239 L HN 0.352 nan 8.230 nan 0.000 0.577 240 G N -0.088 108.679 108.800 -0.054 0.000 2.213 240 G HA2 -0.313 3.650 3.960 0.006 0.000 0.236 240 G HA3 -0.313 3.650 3.960 0.006 0.000 0.236 240 G C 0.247 175.086 174.900 -0.102 0.000 0.991 240 G CA -0.041 45.019 45.100 -0.066 0.000 0.629 240 G HN 0.401 nan 8.290 nan 0.000 0.517 241 Q N 1.197 120.913 119.800 -0.139 0.000 2.313 241 Q HA 0.609 4.953 4.340 0.006 0.000 0.266 241 Q C 0.100 175.882 176.000 -0.364 0.000 0.989 241 Q CA 0.326 55.975 55.803 -0.256 0.000 0.890 241 Q CB 0.614 29.180 28.738 -0.286 0.000 1.200 241 Q HN 0.364 nan 8.270 nan 0.000 0.396 242 Q N 3.159 122.730 119.800 -0.383 0.000 2.377 242 Q HA 0.350 4.693 4.340 0.006 0.000 0.271 242 Q C -1.453 174.314 176.000 -0.390 0.000 1.077 242 Q CA -0.655 54.957 55.803 -0.318 0.000 0.820 242 Q CB 1.462 30.122 28.738 -0.130 0.000 1.347 242 Q HN 0.799 nan 8.270 nan 0.000 0.444 243 Y N 0.847 121.161 120.300 0.023 0.000 2.446 243 Y HA 0.461 5.015 4.550 0.008 0.000 0.338 243 Y C 0.526 176.449 175.900 0.038 0.000 1.055 243 Y CA -0.676 57.444 58.100 0.034 0.000 1.101 243 Y CB 1.776 40.261 38.460 0.042 0.000 1.221 243 Y HN 0.445 nan 8.280 nan 0.000 0.460 244 N N 0.003 118.848 118.700 0.240 0.000 2.321 244 N HA 0.330 5.074 4.740 0.006 0.000 0.290 244 N C -1.298 174.306 175.510 0.157 0.000 1.212 244 N CA -0.625 52.518 53.050 0.154 0.000 0.767 244 N CB 2.203 40.753 38.487 0.104 0.000 1.494 244 N HN 0.646 nan 8.380 nan 0.000 0.479 245 S N -0.081 115.689 115.700 0.116 0.000 2.632 245 S HA 0.365 4.839 4.470 0.006 0.000 0.271 245 S C -1.860 172.812 174.600 0.119 0.000 1.260 245 S CA -0.906 57.360 58.200 0.111 0.000 1.010 245 S CB 1.829 65.070 63.200 0.068 0.000 0.965 245 S HN 0.268 nan 8.310 nan 0.000 0.534 246 P HA -0.166 nan 4.420 nan 0.000 0.216 246 P C 1.618 178.981 177.300 0.104 0.000 1.150 246 P CA 1.290 64.477 63.100 0.144 0.000 0.843 246 P CB 0.019 31.818 31.700 0.164 0.000 0.787 247 Q N -0.256 119.589 119.800 0.074 0.000 2.079 247 Q HA -0.240 4.103 4.340 0.006 0.000 0.200 247 Q C 2.209 178.237 176.000 0.048 0.000 0.974 247 Q CA 1.554 57.388 55.803 0.053 0.000 0.840 247 Q CB -0.278 28.480 28.738 0.033 0.000 0.898 247 Q HN 0.054 nan 8.270 nan 0.000 0.430 248 E N -0.248 119.983 120.200 0.052 0.000 2.031 248 E HA -0.160 4.194 4.350 0.006 0.000 0.193 248 E C 1.833 178.463 176.600 0.049 0.000 0.994 248 E CA 1.842 58.269 56.400 0.045 0.000 0.800 248 E CB -0.365 29.364 29.700 0.049 0.000 0.752 248 E HN 0.237 nan 8.360 nan 0.000 0.447 249 V N 0.738 120.694 119.914 0.069 0.000 2.307 249 V HA -0.193 3.931 4.120 0.006 0.000 0.245 249 V C 2.318 178.455 176.094 0.072 0.000 1.045 249 V CA 1.553 63.897 62.300 0.072 0.000 1.024 249 V CB -0.391 31.489 31.823 0.096 0.000 0.651 249 V HN 0.322 nan 8.190 nan 0.000 0.449 250 I N 0.596 121.220 120.570 0.090 0.000 2.296 250 I HA 0.006 4.180 4.170 0.006 0.000 0.242 250 I C 2.592 178.748 176.117 0.066 0.000 1.087 250 I CA 1.874 63.235 61.300 0.102 0.000 1.393 250 I CB -1.909 36.176 38.000 0.142 0.000 1.093 250 I HN 0.353 nan 8.210 nan 0.000 0.421 251 G N 1.454 110.282 108.800 0.047 0.000 2.404 251 G HA2 -0.156 3.808 3.960 0.006 0.000 0.214 251 G HA3 -0.156 3.808 3.960 0.006 0.000 0.214 251 G C 1.717 176.620 174.900 0.004 0.000 1.189 251 G CA 0.371 45.480 45.100 0.015 0.000 0.789 251 G HN 0.221 nan 8.290 nan 0.000 0.533 252 K N 0.253 120.659 120.400 0.010 0.000 2.128 252 K HA 0.147 4.470 4.320 0.006 0.000 0.202 252 K C 2.361 178.959 176.600 -0.003 0.000 1.050 252 K CA 0.304 56.592 56.287 0.001 0.000 0.966 252 K CB -0.068 32.435 32.500 0.005 0.000 0.759 252 K HN 0.180 nan 8.250 nan 0.000 0.454 253 R N -0.076 120.426 120.500 0.004 0.000 2.300 253 R HA 0.062 4.405 4.340 0.006 0.000 0.199 253 R C 0.637 176.916 176.300 -0.034 0.000 0.920 253 R CA 0.573 56.667 56.100 -0.011 0.000 1.046 253 R CB 0.305 30.607 30.300 0.002 0.000 0.984 253 R HN 0.392 nan 8.270 nan 0.000 0.493 254 G N 1.071 109.862 108.800 -0.017 0.000 2.147 254 G HA2 -0.287 3.677 3.960 0.006 0.000 0.244 254 G HA3 -0.287 3.677 3.960 0.006 0.000 0.244 254 G C 0.080 174.962 174.900 -0.030 0.000 1.005 254 G CA 0.455 45.538 45.100 -0.028 0.000 0.713 254 G HN 0.332 nan 8.290 nan 0.000 0.515 255 S N -0.794 114.919 115.700 0.021 0.000 2.614 255 S HA 0.483 4.957 4.470 0.006 0.000 0.265 255 S C 1.309 176.020 174.600 0.186 0.000 1.303 255 S CA 0.202 58.456 58.200 0.089 0.000 1.000 255 S CB 0.669 63.933 63.200 0.107 0.000 0.935 255 S HN 0.231 nan 8.310 nan 0.000 0.551 256 D N 1.248 121.799 120.400 0.253 0.000 2.201 256 D HA 0.232 4.876 4.640 0.006 0.000 0.209 256 D C 0.143 176.553 176.300 0.182 0.000 0.961 256 D CA 1.005 55.175 54.000 0.283 0.000 0.861 256 D CB 0.198 41.159 40.800 0.268 0.000 0.997 256 D HN 0.410 nan 8.370 nan 0.000 0.486 257 I N 1.454 122.099 120.570 0.124 0.000 2.582 257 I HA 0.264 4.438 4.170 0.006 0.000 0.292 257 I C -0.391 175.790 176.117 0.105 0.000 1.066 257 I CA -1.078 60.269 61.300 0.078 0.000 1.053 257 I CB 2.853 40.860 38.000 0.012 0.000 1.241 257 I HN -0.172 nan 8.210 nan 0.000 0.421 258 I N 3.818 124.454 120.570 0.109 0.000 2.385 258 I HA 0.557 4.731 4.170 0.006 0.000 0.294 258 I C -0.761 175.393 176.117 0.061 0.000 0.988 258 I CA -0.386 60.974 61.300 0.101 0.000 1.265 258 I CB 1.279 39.357 38.000 0.130 0.000 1.388 258 I HN 0.394 nan 8.210 nan 0.000 0.480 259 I N 6.477 127.080 120.570 0.055 0.000 2.321 259 I HA 0.400 4.574 4.170 0.006 0.000 0.291 259 I C -0.641 175.457 176.117 -0.031 0.000 0.998 259 I CA -0.721 60.593 61.300 0.023 0.000 1.227 259 I CB 1.761 39.799 38.000 0.063 0.000 1.368 259 I HN 0.396 nan 8.210 nan 0.000 0.466 260 V N 5.961 125.805 119.914 -0.117 0.000 2.483 260 V HA 0.547 4.671 4.120 0.006 0.000 0.297 260 V C 0.530 176.506 176.094 -0.197 0.000 1.027 260 V CA -0.311 61.843 62.300 -0.243 0.000 0.855 260 V CB 1.333 32.816 31.823 -0.567 0.000 0.995 260 V HN 0.940 nan 8.190 nan 0.000 0.424 261 G N 3.307 112.023 108.800 -0.140 0.000 2.601 261 G HA2 0.118 4.081 3.960 0.006 0.000 0.214 261 G HA3 0.118 4.081 3.960 0.006 0.000 0.214 261 G C 1.068 175.905 174.900 -0.106 0.000 2.067 261 G CA -0.170 44.872 45.100 -0.095 0.000 0.774 261 G HN 0.545 nan 8.290 nan 0.000 0.729 262 R N 0.375 120.839 120.500 -0.060 0.000 2.139 262 R HA -0.055 4.288 4.340 0.006 0.000 0.243 262 R C 2.615 178.858 176.300 -0.096 0.000 1.145 262 R CA 1.162 57.228 56.100 -0.056 0.000 0.976 262 R CB -0.552 29.742 30.300 -0.010 0.000 0.866 262 R HN 0.404 nan 8.270 nan 0.000 0.449 263 G N 0.551 109.245 108.800 -0.177 0.000 2.485 263 G HA2 -0.234 3.730 3.960 0.006 0.000 0.221 263 G HA3 -0.234 3.730 3.960 0.006 0.000 0.221 263 G C 1.308 176.187 174.900 -0.034 0.000 1.115 263 G CA 0.887 45.904 45.100 -0.137 0.000 0.751 263 G HN 0.244 nan 8.290 nan 0.000 0.567 264 I N -0.086 120.404 120.570 -0.133 0.000 2.900 264 I HA 0.108 4.282 4.170 0.006 0.000 0.251 264 I C 2.274 178.369 176.117 -0.037 0.000 1.102 264 I CA -0.124 61.145 61.300 -0.052 0.000 1.457 264 I CB -0.006 37.932 38.000 -0.104 0.000 1.285 264 I HN -0.052 nan 8.210 nan 0.000 0.459 265 I N 0.703 121.239 120.570 -0.057 0.000 2.286 265 I HA -0.204 3.969 4.170 0.006 0.000 0.248 265 I C 2.357 178.460 176.117 -0.023 0.000 1.115 265 I CA 1.563 62.839 61.300 -0.039 0.000 1.392 265 I CB -1.223 36.752 38.000 -0.041 0.000 1.065 265 I HN 0.139 nan 8.210 nan 0.000 0.418 266 S N 0.563 116.251 115.700 -0.021 0.000 2.522 266 S HA 0.196 4.669 4.470 0.006 0.000 0.227 266 S C 1.177 175.775 174.600 -0.004 0.000 0.986 266 S CA 0.167 58.360 58.200 -0.011 0.000 0.929 266 S CB -0.183 63.011 63.200 -0.011 0.000 0.769 266 S HN 0.454 nan 8.310 nan 0.000 0.529 267 A N 1.048 123.868 122.820 0.001 0.000 2.386 267 A HA 0.681 5.004 4.320 0.006 0.000 0.248 267 A C 1.524 179.110 177.584 0.004 0.000 1.082 267 A CA 0.225 52.267 52.037 0.010 0.000 0.789 267 A CB 0.016 19.033 19.000 0.028 0.000 1.025 267 A HN 0.316 nan 8.150 nan 0.000 0.490 268 A N 0.707 123.529 122.820 0.003 0.000 1.877 268 A HA -0.013 4.310 4.320 0.006 0.000 0.216 268 A C 0.999 178.583 177.584 -0.000 0.000 1.186 268 A CA 1.886 53.923 52.037 0.000 0.000 0.620 268 A CB -0.270 18.730 19.000 -0.000 0.000 0.822 268 A HN 0.787 nan 8.150 nan 0.000 0.443 269 D N -1.439 118.962 120.400 0.002 0.000 2.473 269 D HA 0.433 5.077 4.640 0.006 0.000 0.226 269 D C 0.841 177.143 176.300 0.004 0.000 1.089 269 D CA -0.418 53.582 54.000 0.000 0.000 0.883 269 D CB 0.760 41.559 40.800 -0.000 0.000 1.029 269 D HN 0.025 nan 8.370 nan 0.000 0.517 270 R N 2.064 122.563 120.500 -0.002 0.000 2.148 270 R HA -0.013 4.331 4.340 0.006 0.000 0.227 270 R C 1.734 178.032 176.300 -0.004 0.000 1.103 270 R CA 0.534 56.632 56.100 -0.004 0.000 0.983 270 R CB -0.219 30.069 30.300 -0.020 0.000 0.874 270 R HN 0.401 nan 8.270 nan 0.000 0.451 271 L N 0.878 122.095 121.223 -0.010 0.000 2.023 271 L HA -0.088 4.255 4.340 0.006 0.000 0.205 271 L C 2.061 178.930 176.870 -0.001 0.000 1.073 271 L CA 1.906 56.737 54.840 -0.015 0.000 0.745 271 L CB -0.697 41.349 42.059 -0.021 0.000 0.900 271 L HN 0.235 nan 8.230 nan 0.000 0.435 272 E N -0.413 119.789 120.200 0.003 0.000 2.049 272 E HA -0.303 4.051 4.350 0.006 0.000 0.198 272 E C 2.079 178.693 176.600 0.023 0.000 1.007 272 E CA 1.588 57.992 56.400 0.006 0.000 0.809 272 E CB -0.279 29.422 29.700 0.001 0.000 0.749 272 E HN 0.599 nan 8.360 nan 0.000 0.450 273 A N 1.190 124.036 122.820 0.044 0.000 1.892 273 A HA -0.211 4.112 4.320 0.006 0.000 0.218 273 A C 2.455 180.155 177.584 0.193 0.000 1.188 273 A CA 2.414 54.517 52.037 0.109 0.000 0.631 273 A CB -1.085 17.987 19.000 0.120 0.000 0.822 273 A HN 0.474 nan 8.150 nan 0.000 0.447 274 A N -0.823 122.067 122.820 0.117 0.000 1.902 274 A HA -0.163 4.161 4.320 0.006 0.000 0.217 274 A C 1.971 179.615 177.584 0.100 0.000 1.181 274 A CA 1.747 53.846 52.037 0.103 0.000 0.623 274 A CB -0.467 18.539 19.000 0.010 0.000 0.818 274 A HN 0.482 nan 8.150 nan 0.000 0.443 275 E N -0.249 119.982 120.200 0.051 0.000 2.077 275 E HA -0.187 4.166 4.350 0.006 0.000 0.193 275 E C 2.125 178.745 176.600 0.035 0.000 0.989 275 E CA 1.358 57.776 56.400 0.031 0.000 0.800 275 E CB -0.424 29.281 29.700 0.007 0.000 0.746 275 E HN 0.721 nan 8.360 nan 0.000 0.452 276 M N -0.610 118.996 119.600 0.011 0.000 2.086 276 M HA -0.191 4.292 4.480 0.006 0.000 0.261 276 M C 2.211 178.448 176.300 -0.104 0.000 1.067 276 M CA 1.546 56.802 55.300 -0.074 0.000 1.116 276 M CB -0.588 31.914 32.600 -0.163 0.000 1.348 276 M HN 0.122 nan 8.290 nan 0.000 0.407 277 Y N -0.268 120.045 120.300 0.022 0.000 2.242 277 Y HA -0.157 4.397 4.550 0.006 0.000 0.291 277 Y C 2.698 178.639 175.900 0.069 0.000 1.137 277 Y CA 1.423 59.545 58.100 0.036 0.000 1.181 277 Y CB -0.388 38.082 38.460 0.017 0.000 0.989 277 Y HN 0.181 nan 8.280 nan 0.000 0.527 278 R N 0.969 121.586 120.500 0.196 0.000 2.070 278 R HA -0.182 4.161 4.340 0.006 0.000 0.233 278 R C 1.987 178.410 176.300 0.204 0.000 1.137 278 R CA 1.829 58.029 56.100 0.167 0.000 0.945 278 R CB -0.143 30.207 30.300 0.084 0.000 0.845 278 R HN 0.246 nan 8.270 nan 0.000 0.430 279 K N -0.055 120.431 120.400 0.143 0.000 2.097 279 K HA -0.103 4.220 4.320 0.006 0.000 0.206 279 K C 2.117 178.824 176.600 0.178 0.000 1.049 279 K CA 1.319 57.703 56.287 0.163 0.000 0.933 279 K CB -0.144 32.408 32.500 0.086 0.000 0.717 279 K HN 0.246 nan 8.250 nan 0.000 0.442 280 A N 1.650 124.539 122.820 0.115 0.000 1.858 280 A HA -0.157 4.166 4.320 0.006 0.000 0.216 280 A C 2.406 180.088 177.584 0.162 0.000 1.190 280 A CA 2.049 54.143 52.037 0.095 0.000 0.617 280 A CB -0.831 18.180 19.000 0.019 0.000 0.827 280 A HN 0.338 nan 8.150 nan 0.000 0.443 281 A N -1.851 121.102 122.820 0.222 0.000 1.930 281 A HA -0.135 4.188 4.320 0.006 0.000 0.217 281 A C 2.133 179.913 177.584 0.327 0.000 1.175 281 A CA 1.243 53.432 52.037 0.254 0.000 0.627 281 A CB -0.816 18.342 19.000 0.264 0.000 0.815 281 A HN 0.834 nan 8.150 nan 0.000 0.443 282 W N 0.822 122.236 121.300 0.190 0.000 2.379 282 W HA -0.128 4.535 4.660 0.006 0.000 0.307 282 W C 1.812 178.473 176.519 0.238 0.000 1.200 282 W CA 1.808 59.307 57.345 0.258 0.000 1.297 282 W CB -0.067 29.512 29.460 0.199 0.000 1.140 282 W HN 0.353 nan 8.180 nan 0.000 0.507 283 E N 0.479 120.821 120.200 0.236 0.000 2.110 283 E HA -0.173 4.181 4.350 0.006 0.000 0.193 283 E C 2.229 178.815 176.600 -0.024 0.000 0.988 283 E CA 1.506 57.948 56.400 0.069 0.000 0.804 283 E CB -0.848 28.912 29.700 0.100 0.000 0.745 283 E HN 0.302 nan 8.360 nan 0.000 0.458 284 A N 0.606 123.448 122.820 0.036 0.000 1.902 284 A HA -0.218 4.105 4.320 0.006 0.000 0.217 284 A C 2.176 179.741 177.584 -0.031 0.000 1.181 284 A CA 1.626 53.673 52.037 0.016 0.000 0.623 284 A CB -0.854 18.188 19.000 0.069 0.000 0.818 284 A HN 0.402 nan 8.150 nan 0.000 0.443 285 Y N 0.610 120.807 120.300 -0.171 0.000 2.145 285 Y HA -0.140 4.414 4.550 0.005 0.000 0.286 285 Y C 1.850 177.502 175.900 -0.413 0.000 1.145 285 Y CA 1.753 59.670 58.100 -0.305 0.000 1.148 285 Y CB -0.502 37.720 38.460 -0.397 0.000 0.981 285 Y HN 0.184 nan 8.280 nan 0.000 0.507 286 L N 0.373 121.092 121.223 -0.840 0.000 2.079 286 L HA -0.235 4.109 4.340 0.006 0.000 0.210 286 L C 2.802 179.387 176.870 -0.475 0.000 1.081 286 L CA 1.739 56.096 54.840 -0.805 0.000 0.752 286 L CB -0.925 40.836 42.059 -0.498 0.000 0.896 286 L HN 0.470 nan 8.230 nan 0.000 0.433 287 S N -0.284 115.234 115.700 -0.304 0.000 2.368 287 S HA -0.235 4.239 4.470 0.006 0.000 0.224 287 S C 2.121 176.604 174.600 -0.195 0.000 1.029 287 S CA 0.848 58.932 58.200 -0.192 0.000 0.988 287 S CB -0.379 62.752 63.200 -0.115 0.000 0.838 287 S HN 0.364 nan 8.310 nan 0.000 0.462 288 R N 0.147 120.517 120.500 -0.216 0.000 2.092 288 R HA 0.044 4.388 4.340 0.006 0.000 0.231 288 R C 2.280 178.453 176.300 -0.212 0.000 1.119 288 R CA 1.196 57.194 56.100 -0.169 0.000 0.970 288 R CB -0.431 29.796 30.300 -0.121 0.000 0.864 288 R HN 0.445 nan 8.270 nan 0.000 0.440 289 L N -0.150 120.861 121.223 -0.354 0.000 2.093 289 L HA 0.092 4.436 4.340 0.006 0.000 0.208 289 L C 0.861 177.588 176.870 -0.238 0.000 1.085 289 L CA 2.005 56.628 54.840 -0.361 0.000 0.755 289 L CB -0.338 41.341 42.059 -0.634 0.000 0.904 289 L HN 0.487 nan 8.230 nan 0.000 0.435 290 G N 0.000 108.667 108.800 -0.222 0.000 5.446 290 G HA2 0.000 3.964 3.960 0.006 0.000 0.244 290 G HA3 0.000 3.964 3.960 0.006 0.000 0.244 290 G CA 0.000 45.011 45.100 -0.149 0.000 0.502 290 G HN 0.000 nan 8.290 nan 0.000 0.925