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 3bgg_1_A 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 0.000 176.591 176.600 -0.015 0.000 0.988 34 K CA 0.000 56.277 56.287 -0.016 0.000 0.838 34 K CB 0.000 32.489 32.500 -0.018 0.000 1.064 35 E N 3.751 123.932 120.200 -0.030 0.000 2.413 35 E HA 0.103 3.364 4.350 -1.814 0.000 0.263 35 E C -0.215 176.360 176.600 -0.042 0.000 1.015 35 E CA 0.103 56.481 56.400 -0.036 0.000 0.916 35 E CB 0.782 30.438 29.700 -0.074 0.000 0.947 35 E HN 0.364 nan 8.360 nan 0.000 0.440 36 L N 1.516 122.727 121.223 -0.020 0.000 2.331 36 L HA 0.205 3.457 4.340 -1.814 0.000 0.275 36 L C 0.796 177.650 176.870 -0.027 0.000 1.022 36 L CA -0.802 54.031 54.840 -0.011 0.000 0.812 36 L CB 1.649 43.724 42.059 0.027 0.000 1.257 36 L HN 0.545 nan 8.230 nan 0.000 0.435 37 S N 0.418 116.108 115.700 -0.016 0.000 2.580 37 S HA 0.125 3.507 4.470 -1.814 0.000 0.266 37 S C 1.004 175.657 174.600 0.089 0.000 1.354 37 S CA -0.287 57.920 58.200 0.012 0.000 1.008 37 S CB 0.345 63.590 63.200 0.074 0.000 0.898 37 S HN 0.385 nan 8.310 nan 0.000 0.555 38 F N 1.450 121.531 119.950 0.219 0.000 2.161 38 F HA 0.090 3.530 4.527 -1.812 0.000 0.300 38 F C 2.681 178.545 175.800 0.107 0.000 1.089 38 F CA 1.094 59.157 58.000 0.105 0.000 1.282 38 F CB -1.513 37.507 39.000 0.033 0.000 1.010 38 F HN 0.795 nan 8.300 nan 0.000 0.485 39 G N -0.642 108.342 108.800 0.307 0.000 2.422 39 G HA2 -0.122 2.750 3.960 -1.814 0.000 0.218 39 G HA3 -0.122 2.750 3.960 -1.814 0.000 0.218 39 G C 1.892 176.876 174.900 0.139 0.000 1.146 39 G CA 0.877 46.097 45.100 0.200 0.000 0.769 39 G HN 0.473 nan 8.290 nan 0.000 0.547 40 A N 0.814 123.709 122.820 0.125 0.000 1.898 40 A HA 0.114 3.345 4.320 -1.814 0.000 0.214 40 A C 2.404 180.038 177.584 0.083 0.000 1.183 40 A CA 1.310 53.398 52.037 0.084 0.000 0.622 40 A CB -0.336 18.701 19.000 0.061 0.000 0.824 40 A HN 0.316 nan 8.150 nan 0.000 0.444 41 R N -0.172 120.395 120.500 0.112 0.000 2.139 41 R HA -0.146 3.106 4.340 -1.814 0.000 0.243 41 R C 2.265 178.616 176.300 0.086 0.000 1.145 41 R CA 1.212 57.376 56.100 0.107 0.000 0.976 41 R CB -0.503 29.896 30.300 0.166 0.000 0.866 41 R HN 0.504 nan 8.270 nan 0.000 0.449 42 A N 1.001 123.882 122.820 0.101 0.000 2.070 42 A HA -0.164 3.068 4.320 -1.814 0.000 0.220 42 A C 1.470 179.083 177.584 0.047 0.000 1.159 42 A CA 1.285 53.366 52.037 0.073 0.000 0.656 42 A CB -0.113 18.938 19.000 0.085 0.000 0.800 42 A HN 0.347 nan 8.150 nan 0.000 0.453 43 E N -0.788 119.440 120.200 0.046 0.000 2.481 43 E HA 0.241 3.502 4.350 -1.814 0.000 0.198 43 E C -0.476 176.134 176.600 0.017 0.000 1.027 43 E CA -0.488 55.929 56.400 0.030 0.000 0.900 43 E CB 0.134 29.854 29.700 0.033 0.000 0.993 43 E HN 0.534 nan 8.360 nan 0.000 0.482 44 L N 2.028 123.260 121.223 0.015 0.000 2.514 44 L HA -0.039 3.213 4.340 -1.814 0.000 0.280 44 L C -1.364 175.498 176.870 -0.014 0.000 1.223 44 L CA -0.902 53.938 54.840 0.000 0.000 0.864 44 L CB 0.132 42.187 42.059 -0.007 0.000 1.118 44 L HN -0.110 nan 8.230 nan 0.000 0.494 45 P HA -0.175 nan 4.420 nan 0.000 0.216 45 P C 0.880 178.159 177.300 -0.035 0.000 1.154 45 P CA 1.572 64.660 63.100 -0.021 0.000 0.865 45 P CB 0.130 31.820 31.700 -0.017 0.000 0.789 46 R N -1.650 118.820 120.500 -0.050 0.000 2.334 46 R HA 0.173 3.425 4.340 -1.814 0.000 0.220 46 R C 0.505 176.752 176.300 -0.088 0.000 0.917 46 R CA -0.571 55.486 56.100 -0.072 0.000 1.073 46 R CB -0.441 29.804 30.300 -0.091 0.000 1.056 46 R HN 0.193 nan 8.270 nan 0.000 0.506 47 I N 1.363 121.893 120.570 -0.066 0.000 2.692 47 I HA -0.109 2.973 4.170 -1.814 0.000 0.284 47 I C 0.569 176.672 176.117 -0.024 0.000 1.159 47 I CA -0.043 61.226 61.300 -0.051 0.000 1.423 47 I CB 0.209 38.196 38.000 -0.021 0.000 1.380 47 I HN 0.119 nan 8.210 nan 0.000 0.580 48 H N 8.900 127.917 119.070 -0.088 0.000 2.732 48 H HA 0.171 3.639 4.556 -1.813 0.000 0.351 48 H C -1.914 173.395 175.328 -0.032 0.000 1.090 48 H CA -1.500 54.514 56.048 -0.057 0.000 1.431 48 H CB 1.313 31.033 29.762 -0.070 0.000 1.447 48 H HN 0.449 nan 8.280 nan 0.000 0.582 49 P HA -0.187 nan 4.420 nan 0.000 0.216 49 P C 1.628 179.020 177.300 0.154 0.000 1.150 49 P CA 0.971 64.072 63.100 0.002 0.000 0.843 49 P CB 0.314 31.980 31.700 -0.056 0.000 0.787 50 V N -0.104 120.041 119.914 0.385 0.000 2.358 50 V HA -0.203 2.828 4.120 -1.814 0.000 0.246 50 V C 2.479 178.619 176.094 0.075 0.000 1.047 50 V CA 2.056 64.470 62.300 0.189 0.000 1.035 50 V CB -1.774 30.116 31.823 0.112 0.000 0.658 50 V HN 0.100 nan 8.190 nan 0.000 0.452 51 A N -0.466 122.399 122.820 0.075 0.000 1.902 51 A HA -0.232 2.999 4.320 -1.814 0.000 0.217 51 A C 2.560 180.155 177.584 0.017 0.000 1.181 51 A CA 2.198 54.235 52.037 -0.000 0.000 0.623 51 A CB -0.795 18.196 19.000 -0.014 0.000 0.818 51 A HN 0.465 nan 8.150 nan 0.000 0.443 52 S N -0.508 115.218 115.700 0.044 0.000 2.353 52 S HA -0.232 3.150 4.470 -1.814 0.000 0.222 52 S C 2.147 176.768 174.600 0.034 0.000 1.035 52 S CA 2.018 60.240 58.200 0.037 0.000 1.025 52 S CB -0.335 62.885 63.200 0.033 0.000 0.902 52 S HN 0.612 nan 8.310 nan 0.000 0.440 53 K N 0.055 120.477 120.400 0.036 0.000 2.032 53 K HA -0.148 3.083 4.320 -1.814 0.000 0.209 53 K C 2.186 178.796 176.600 0.017 0.000 1.048 53 K CA 1.672 57.976 56.287 0.029 0.000 0.927 53 K CB -0.429 32.091 32.500 0.033 0.000 0.712 53 K HN 0.367 nan 8.250 nan 0.000 0.441 54 L N 1.579 122.804 121.223 0.003 0.000 2.012 54 L HA -0.172 3.079 4.340 -1.814 0.000 0.210 54 L C 2.024 178.865 176.870 -0.050 0.000 1.073 54 L CA 1.608 56.432 54.840 -0.026 0.000 0.748 54 L CB -0.445 41.581 42.059 -0.055 0.000 0.891 54 L HN 0.245 nan 8.230 nan 0.000 0.431 55 L N -0.945 120.257 121.223 -0.035 0.000 2.083 55 L HA -0.204 3.048 4.340 -1.814 0.000 0.209 55 L C 2.761 179.663 176.870 0.052 0.000 1.083 55 L CA 1.299 56.129 54.840 -0.017 0.000 0.752 55 L CB -0.482 41.614 42.059 0.062 0.000 0.899 55 L HN 0.248 nan 8.230 nan 0.000 0.433 56 R N -0.006 120.526 120.500 0.054 0.000 2.092 56 R HA -0.136 3.116 4.340 -1.814 0.000 0.231 56 R C 2.214 178.549 176.300 0.057 0.000 1.119 56 R CA 1.396 57.538 56.100 0.071 0.000 0.970 56 R CB -0.369 29.963 30.300 0.054 0.000 0.864 56 R HN 0.326 nan 8.270 nan 0.000 0.440 57 L N -1.988 119.253 121.223 0.030 0.000 2.240 57 L HA 0.086 3.337 4.340 -1.814 0.000 0.211 57 L C 2.021 178.895 176.870 0.007 0.000 1.106 57 L CA 1.358 56.212 54.840 0.022 0.000 0.793 57 L CB -0.500 41.574 42.059 0.026 0.000 0.927 57 L HN -0.028 nan 8.230 nan 0.000 0.446 58 M N -0.217 119.377 119.600 -0.009 0.000 2.065 58 M HA -0.214 3.178 4.480 -1.814 0.000 0.259 58 M C 2.500 178.850 176.300 0.085 0.000 1.071 58 M CA 2.199 57.485 55.300 -0.024 0.000 1.109 58 M CB -0.438 32.039 32.600 -0.204 0.000 1.313 58 M HN 0.399 nan 8.290 nan 0.000 0.408 59 Q N 0.874 120.815 119.800 0.235 0.000 2.045 59 Q HA -0.234 3.018 4.340 -1.814 0.000 0.206 59 Q C 1.865 177.943 176.000 0.129 0.000 0.991 59 Q CA 2.156 58.164 55.803 0.342 0.000 0.851 59 Q CB -0.250 28.682 28.738 0.323 0.000 0.911 59 Q HN 0.362 nan 8.270 nan 0.000 0.418 60 K N -0.162 120.279 120.400 0.069 0.000 2.020 60 K HA -0.203 3.029 4.320 -1.814 0.000 0.212 60 K C 1.552 178.121 176.600 -0.052 0.000 1.050 60 K CA 1.904 58.203 56.287 0.020 0.000 0.929 60 K CB -0.056 32.457 32.500 0.023 0.000 0.714 60 K HN 0.104 nan 8.250 nan 0.000 0.443 61 K N 0.261 120.603 120.400 -0.097 0.000 2.393 61 K HA 0.037 3.269 4.320 -1.814 0.000 0.193 61 K C -0.513 175.880 176.600 -0.345 0.000 1.026 61 K CA 0.283 56.480 56.287 -0.150 0.000 1.064 61 K CB 0.466 32.917 32.500 -0.080 0.000 0.833 61 K HN 0.214 nan 8.250 nan 0.000 0.521 62 E N 1.066 120.899 120.200 -0.611 0.000 2.271 62 E HA -0.196 3.066 4.350 -1.814 0.000 0.223 62 E C -0.713 175.227 176.600 -1.100 0.000 1.223 62 E CA 0.531 55.999 56.400 -1.553 0.000 0.704 62 E CB -1.347 27.564 29.700 -1.314 0.000 1.194 62 E HN 0.157 nan 8.360 nan 0.000 0.375 63 T N 0.637 114.878 114.554 -0.520 0.000 2.921 63 T HA 0.416 3.678 4.350 -1.814 0.000 0.297 63 T C -0.475 174.297 174.700 0.118 0.000 1.013 63 T CA -0.694 61.356 62.100 -0.083 0.000 0.990 63 T CB 0.781 69.606 68.868 -0.073 0.000 1.023 63 T HN 0.249 nan 8.240 nan 0.000 0.447 64 N N 4.625 123.475 118.700 0.251 0.000 2.480 64 N HA 0.220 3.872 4.740 -1.814 0.000 0.281 64 N C -0.681 174.879 175.510 0.084 0.000 1.381 64 N CA -0.514 52.597 53.050 0.102 0.000 0.903 64 N CB 0.210 38.767 38.487 0.116 0.000 1.274 64 N HN 0.408 nan 8.380 nan 0.000 0.505 65 L N 0.335 121.597 121.223 0.066 0.000 2.296 65 L HA 0.532 3.783 4.340 -1.814 0.000 0.286 65 L C -0.788 176.083 176.870 0.001 0.000 1.023 65 L CA -0.869 53.999 54.840 0.047 0.000 0.812 65 L CB 1.390 43.484 42.059 0.059 0.000 1.223 65 L HN 0.281 nan 8.230 nan 0.000 0.421 66 C N 6.692 125.991 119.300 -0.001 0.000 2.255 66 C HA 0.559 3.931 4.460 -1.814 0.000 0.326 66 C C -0.060 174.896 174.990 -0.057 0.000 1.258 66 C CA -1.038 57.974 59.018 -0.010 0.000 1.676 66 C CB -0.199 27.573 27.740 0.053 0.000 2.314 66 C HN 0.880 nan 8.230 nan 0.000 0.509 67 L N 6.092 127.251 121.223 -0.106 0.000 2.360 67 L HA 0.337 3.589 4.340 -1.814 0.000 0.276 67 L C 0.600 177.393 176.870 -0.128 0.000 1.121 67 L CA 0.917 55.676 54.840 -0.135 0.000 0.845 67 L CB 1.197 43.150 42.059 -0.178 0.000 1.143 67 L HN 0.757 nan 8.230 nan 0.000 0.452 68 S N 4.801 120.426 115.700 -0.125 0.000 2.681 68 S HA 0.503 3.885 4.470 -1.814 0.000 0.313 68 S C 0.487 175.018 174.600 -0.115 0.000 1.137 68 S CA -0.398 57.719 58.200 -0.137 0.000 1.045 68 S CB -0.343 62.792 63.200 -0.108 0.000 1.208 68 S HN 0.872 nan 8.310 nan 0.000 0.523 69 A N 4.468 127.215 122.820 -0.123 0.000 3.026 69 A HA 0.208 3.439 4.320 -1.814 0.000 0.272 69 A C 0.013 177.565 177.584 -0.052 0.000 1.782 69 A CA -0.405 51.579 52.037 -0.088 0.000 1.451 69 A CB -0.340 18.607 19.000 -0.089 0.000 1.081 69 A HN 0.693 nan 8.150 nan 0.000 0.611 70 D N 1.765 122.150 120.400 -0.025 0.000 2.713 70 D HA 0.290 3.842 4.640 -1.814 0.000 0.229 70 D C 0.222 176.529 176.300 0.013 0.000 1.136 70 D CA 0.421 54.438 54.000 0.028 0.000 1.010 70 D CB 0.297 41.129 40.800 0.054 0.000 1.084 70 D HN 0.388 nan 8.370 nan 0.000 0.495 71 V N -1.750 118.167 119.914 0.005 0.000 3.001 71 V HA 0.620 3.652 4.120 -1.814 0.000 0.314 71 V C 0.897 176.996 176.094 0.008 0.000 1.099 71 V CA -0.840 61.461 62.300 0.001 0.000 0.989 71 V CB 2.026 33.844 31.823 -0.009 0.000 1.040 71 V HN 0.105 nan 8.190 nan 0.000 0.434 72 S N 1.693 117.398 115.700 0.009 0.000 2.523 72 S HA 0.435 3.817 4.470 -1.814 0.000 0.217 72 S C 0.213 174.827 174.600 0.023 0.000 0.996 72 S CA -0.127 58.084 58.200 0.018 0.000 0.921 72 S CB -0.346 62.863 63.200 0.016 0.000 0.829 72 S HN 0.623 nan 8.310 nan 0.000 0.495 73 L N 1.601 122.832 121.223 0.013 0.000 2.307 73 L HA 0.639 3.891 4.340 -1.814 0.000 0.284 73 L C 1.332 178.205 176.870 0.005 0.000 1.023 73 L CA -0.550 54.297 54.840 0.012 0.000 0.810 73 L CB 1.556 43.618 42.059 0.006 0.000 1.231 73 L HN 0.190 nan 8.230 nan 0.000 0.423 74 A N 3.381 126.203 122.820 0.004 0.000 1.933 74 A HA -0.187 3.045 4.320 -1.814 0.000 0.218 74 A C 2.233 179.807 177.584 -0.017 0.000 1.175 74 A CA 1.657 53.686 52.037 -0.013 0.000 0.628 74 A CB -0.390 18.593 19.000 -0.028 0.000 0.814 74 A HN 0.891 nan 8.150 nan 0.000 0.444 75 R N -0.393 120.100 120.500 -0.012 0.000 2.120 75 R HA -0.146 3.106 4.340 -1.814 0.000 0.234 75 R C 2.126 178.421 176.300 -0.008 0.000 1.123 75 R CA 1.705 57.799 56.100 -0.010 0.000 0.975 75 R CB -0.207 30.088 30.300 -0.007 0.000 0.866 75 R HN 0.728 nan 8.270 nan 0.000 0.446 76 E N -0.096 120.099 120.200 -0.008 0.000 2.072 76 E HA -0.176 3.086 4.350 -1.814 0.000 0.190 76 E C 1.877 178.467 176.600 -0.016 0.000 0.982 76 E CA 0.814 57.208 56.400 -0.011 0.000 0.803 76 E CB -0.026 29.668 29.700 -0.010 0.000 0.755 76 E HN 0.247 nan 8.360 nan 0.000 0.453 77 L N 1.018 122.231 121.223 -0.016 0.000 2.013 77 L HA -0.206 3.046 4.340 -1.814 0.000 0.212 77 L C 2.047 178.910 176.870 -0.012 0.000 1.073 77 L CA 1.743 56.570 54.840 -0.022 0.000 0.753 77 L CB -0.426 41.619 42.059 -0.024 0.000 0.890 77 L HN 0.214 nan 8.230 nan 0.000 0.432 78 L N -1.223 119.997 121.223 -0.005 0.000 2.109 78 L HA -0.174 3.078 4.340 -1.814 0.000 0.207 78 L C 2.635 179.518 176.870 0.022 0.000 1.086 78 L CA 1.167 56.016 54.840 0.015 0.000 0.760 78 L CB -0.576 41.487 42.059 0.006 0.000 0.910 78 L HN 0.395 nan 8.230 nan 0.000 0.437 79 Q N -0.111 119.693 119.800 0.006 0.000 2.119 79 Q HA -0.148 3.104 4.340 -1.814 0.000 0.201 79 Q C 2.373 178.367 176.000 -0.011 0.000 0.972 79 Q CA 1.148 56.953 55.803 0.004 0.000 0.847 79 Q CB -0.016 28.721 28.738 -0.002 0.000 0.903 79 Q HN 0.517 nan 8.270 nan 0.000 0.433 80 L N -0.096 121.112 121.223 -0.025 0.000 2.027 80 L HA -0.146 3.106 4.340 -1.814 0.000 0.206 80 L C 2.498 179.320 176.870 -0.080 0.000 1.074 80 L CA 0.911 55.719 54.840 -0.054 0.000 0.745 80 L CB -0.559 41.462 42.059 -0.062 0.000 0.898 80 L HN 0.209 nan 8.230 nan 0.000 0.433 81 A N -0.204 122.585 122.820 -0.051 0.000 1.908 81 A HA -0.293 2.939 4.320 -1.814 0.000 0.218 81 A C 1.963 179.570 177.584 0.038 0.000 1.181 81 A CA 2.224 54.236 52.037 -0.042 0.000 0.627 81 A CB -0.592 18.477 19.000 0.115 0.000 0.818 81 A HN 0.434 nan 8.150 nan 0.000 0.445 82 D N -0.407 120.038 120.400 0.074 0.000 2.097 82 D HA 0.022 3.574 4.640 -1.814 0.000 0.197 82 D C 2.064 178.301 176.300 -0.106 0.000 0.984 82 D CA 1.627 55.689 54.000 0.104 0.000 0.826 82 D CB -0.241 40.640 40.800 0.135 0.000 0.973 82 D HN 0.307 nan 8.370 nan 0.000 0.460 83 A N -0.459 122.313 122.820 -0.081 0.000 1.929 83 A HA 0.007 3.239 4.320 -1.814 0.000 0.216 83 A C 1.965 179.455 177.584 -0.156 0.000 1.176 83 A CA 0.814 52.791 52.037 -0.100 0.000 0.628 83 A CB -0.362 18.605 19.000 -0.056 0.000 0.816 83 A HN 0.304 nan 8.150 nan 0.000 0.444 84 L N -0.571 120.549 121.223 -0.172 0.000 2.585 84 L HA 0.216 3.468 4.340 -1.814 0.000 0.226 84 L C 2.406 179.130 176.870 -0.243 0.000 1.113 84 L CA 0.892 55.623 54.840 -0.182 0.000 0.876 84 L CB -0.488 41.472 42.059 -0.164 0.000 1.072 84 L HN 0.354 nan 8.230 nan 0.000 0.468 85 G N 1.034 109.646 108.800 -0.313 0.000 2.476 85 G HA2 -0.234 2.638 3.960 -1.814 0.000 0.218 85 G HA3 -0.234 2.638 3.960 -1.814 0.000 0.218 85 G C -0.621 174.250 174.900 -0.049 0.000 1.164 85 G CA 0.784 45.766 45.100 -0.197 0.000 0.768 85 G HN 0.297 nan 8.290 nan 0.000 0.560 86 P HA 0.013 nan 4.420 nan 0.000 0.221 86 P C 1.777 179.053 177.300 -0.040 0.000 1.145 86 P CA 1.268 64.349 63.100 -0.031 0.000 0.795 86 P CB 0.104 31.773 31.700 -0.052 0.000 0.775 87 S N -0.909 114.745 115.700 -0.076 0.000 2.548 87 S HA 0.153 3.535 4.470 -1.814 0.000 0.215 87 S C 1.008 175.573 174.600 -0.059 0.000 0.976 87 S CA -0.161 58.001 58.200 -0.064 0.000 0.908 87 S CB -0.471 62.693 63.200 -0.060 0.000 0.781 87 S HN 0.190 nan 8.310 nan 0.000 0.519 88 I N -1.500 119.026 120.570 -0.075 0.000 2.646 88 I HA 0.467 3.549 4.170 -1.814 0.000 0.299 88 I C 0.981 177.095 176.117 -0.004 0.000 1.036 88 I CA -1.213 60.038 61.300 -0.082 0.000 1.074 88 I CB 1.665 39.539 38.000 -0.210 0.000 1.258 88 I HN 0.109 nan 8.210 nan 0.000 0.430 89 C N 3.006 122.310 119.300 0.007 0.000 2.634 89 C HA 0.500 3.871 4.460 -1.814 0.000 0.268 89 C C 0.499 175.560 174.990 0.119 0.000 1.322 89 C CA -0.235 58.815 59.018 0.053 0.000 1.737 89 C CB -0.548 27.180 27.740 -0.019 0.000 1.976 89 C HN 0.869 nan 8.230 nan 0.000 0.547 90 M N 0.601 120.244 119.600 0.070 0.000 2.471 90 M HA 0.551 3.943 4.480 -1.814 0.000 0.284 90 M C -2.370 173.924 176.300 -0.010 0.000 1.203 90 M CA -0.625 54.749 55.300 0.124 0.000 0.915 90 M CB 2.068 34.736 32.600 0.114 0.000 1.734 90 M HN 0.258 nan 8.290 nan 0.000 0.485 91 L N 4.026 125.286 121.223 0.062 0.000 2.325 91 L HA 0.602 3.853 4.340 -1.814 0.000 0.281 91 L C -1.231 175.662 176.870 0.039 0.000 1.004 91 L CA -0.361 54.438 54.840 -0.069 0.000 0.823 91 L CB 1.342 43.293 42.059 -0.180 0.000 1.236 91 L HN 0.747 nan 8.230 nan 0.000 0.415 92 K N 3.360 123.715 120.400 -0.075 0.000 2.206 92 K HA 0.585 3.817 4.320 -1.814 0.000 0.264 92 K C -0.843 175.588 176.600 -0.282 0.000 0.967 92 K CA -0.432 55.717 56.287 -0.230 0.000 0.844 92 K CB 1.350 33.617 32.500 -0.389 0.000 1.099 92 K HN 0.672 nan 8.250 nan 0.000 0.441 93 T N 0.307 114.686 114.554 -0.292 0.000 2.885 93 T HA 0.344 3.606 4.350 -1.814 0.000 0.285 93 T C -0.513 173.971 174.700 -0.360 0.000 1.019 93 T CA -0.903 61.071 62.100 -0.210 0.000 1.010 93 T CB 1.159 70.023 68.868 -0.006 0.000 1.022 93 T HN 0.512 nan 8.240 nan 0.000 0.466 94 H N 2.298 121.286 119.070 -0.136 0.000 2.643 94 H HA 0.323 3.785 4.556 -1.823 0.000 0.259 94 H C 1.025 176.246 175.328 -0.179 0.000 1.298 94 H CA -0.601 55.351 56.048 -0.160 0.000 1.301 94 H CB 1.281 30.960 29.762 -0.138 0.000 1.422 94 H HN 0.561 nan 8.280 nan 0.000 0.521 95 V N 2.603 122.427 119.914 -0.150 0.000 2.720 95 V HA -0.187 2.845 4.120 -1.814 0.000 0.256 95 V C 1.501 177.275 176.094 -0.534 0.000 1.082 95 V CA 2.132 64.215 62.300 -0.361 0.000 1.101 95 V CB -0.011 31.514 31.823 -0.497 0.000 0.693 95 V HN 0.666 nan 8.190 nan 0.000 0.479 96 D N 0.423 120.562 120.400 -0.436 0.000 2.336 96 D HA -0.065 3.486 4.640 -1.814 0.000 0.229 96 D C 1.304 177.601 176.300 -0.006 0.000 1.061 96 D CA 0.847 54.765 54.000 -0.136 0.000 0.875 96 D CB -0.419 40.383 40.800 0.002 0.000 0.904 96 D HN 0.727 nan 8.370 nan 0.000 0.525 97 I N -3.327 117.227 120.570 -0.026 0.000 4.009 97 I HA 0.287 3.369 4.170 -1.814 0.000 0.331 97 I C -0.294 175.842 176.117 0.032 0.000 1.462 97 I CA -0.655 60.646 61.300 0.002 0.000 1.117 97 I CB 0.295 38.279 38.000 -0.027 0.000 1.091 97 I HN -0.234 nan 8.210 nan 0.000 0.410 98 L N 2.659 123.915 121.223 0.054 0.000 2.268 98 L HA 0.411 3.663 4.340 -1.814 0.000 0.289 98 L C 1.051 178.001 176.870 0.133 0.000 1.064 98 L CA 0.264 55.159 54.840 0.092 0.000 0.824 98 L CB 0.165 42.301 42.059 0.129 0.000 1.202 98 L HN 0.117 nan 8.230 nan 0.000 0.433 99 N N 1.898 120.652 118.700 0.090 0.000 2.192 99 N HA -0.159 3.493 4.740 -1.814 0.000 0.188 99 N C 0.252 175.828 175.510 0.110 0.000 1.013 99 N CA 1.521 54.623 53.050 0.088 0.000 0.863 99 N CB -0.013 38.506 38.487 0.054 0.000 0.990 99 N HN 0.703 nan 8.380 nan 0.000 0.430 100 D N -1.162 119.305 120.400 0.111 0.000 2.788 100 D HA 0.011 3.562 4.640 -1.814 0.000 0.289 100 D C -0.167 176.203 176.300 0.116 0.000 1.340 100 D CA -0.747 53.310 54.000 0.094 0.000 0.831 100 D CB -1.261 39.564 40.800 0.041 0.000 1.103 100 D HN 0.049 nan 8.370 nan 0.000 0.476 101 F N 2.788 122.773 119.950 0.057 0.000 2.607 101 F HA 0.292 3.849 4.527 -1.617 0.000 0.374 101 F C 0.346 176.184 175.800 0.064 0.000 1.104 101 F CA 0.520 58.562 58.000 0.070 0.000 1.296 101 F CB 0.653 39.776 39.000 0.206 0.000 1.085 101 F HN 0.097 nan 8.300 nan 0.000 0.584 102 T N 3.442 117.460 114.554 -0.893 0.000 2.843 102 T HA 0.362 3.624 4.350 -1.814 0.000 0.302 102 T C 0.608 174.599 174.700 -1.182 0.000 1.232 102 T CA -0.952 60.653 62.100 -0.825 0.000 1.009 102 T CB 1.149 69.825 68.868 -0.320 0.000 1.254 102 T HN 0.646 nan 8.240 nan 0.000 0.504 103 L N 0.417 121.260 121.223 -0.633 0.000 2.191 103 L HA -0.032 3.219 4.340 -1.814 0.000 0.212 103 L C 2.054 178.758 176.870 -0.277 0.000 1.103 103 L CA 1.262 55.892 54.840 -0.350 0.000 0.769 103 L CB -0.464 41.576 42.059 -0.031 0.000 0.908 103 L HN 0.701 nan 8.230 nan 0.000 0.438 104 D N -0.493 119.762 120.400 -0.242 0.000 2.178 104 D HA -0.131 3.420 4.640 -1.814 0.000 0.202 104 D C 2.328 178.513 176.300 -0.191 0.000 0.974 104 D CA 0.961 54.861 54.000 -0.166 0.000 0.841 104 D CB -0.024 40.702 40.800 -0.124 0.000 0.953 104 D HN 0.089 nan 8.370 nan 0.000 0.478 105 V N 1.083 120.832 119.914 -0.275 0.000 2.343 105 V HA -0.257 2.775 4.120 -1.814 0.000 0.247 105 V C 2.354 178.295 176.094 -0.255 0.000 1.051 105 V CA 1.202 63.355 62.300 -0.244 0.000 1.036 105 V CB -0.331 31.325 31.823 -0.278 0.000 0.654 105 V HN 0.199 nan 8.190 nan 0.000 0.451 106 M N -0.034 119.340 119.600 -0.376 0.000 2.159 106 M HA -0.144 3.248 4.480 -1.814 0.000 0.263 106 M C 2.094 178.294 176.300 -0.166 0.000 1.063 106 M CA 1.530 56.596 55.300 -0.390 0.000 1.110 106 M CB -1.397 30.779 32.600 -0.707 0.000 1.374 106 M HN 0.392 nan 8.290 nan 0.000 0.411 107 K N 0.577 120.905 120.400 -0.120 0.000 2.032 107 K HA -0.188 3.044 4.320 -1.814 0.000 0.209 107 K C 1.672 178.243 176.600 -0.049 0.000 1.048 107 K CA 1.379 57.634 56.287 -0.052 0.000 0.927 107 K CB 0.037 32.509 32.500 -0.047 0.000 0.712 107 K HN 0.247 nan 8.250 nan 0.000 0.441 108 E N 0.920 121.081 120.200 -0.066 0.000 2.106 108 E HA -0.175 3.086 4.350 -1.814 0.000 0.192 108 E C 2.060 178.648 176.600 -0.020 0.000 0.984 108 E CA 0.668 57.043 56.400 -0.042 0.000 0.806 108 E CB -0.248 29.425 29.700 -0.045 0.000 0.750 108 E HN 0.277 nan 8.360 nan 0.000 0.458 109 L N 0.958 122.163 121.223 -0.030 0.000 2.093 109 L HA -0.075 3.176 4.340 -1.814 0.000 0.208 109 L C 2.152 179.040 176.870 0.030 0.000 1.085 109 L CA 1.160 56.017 54.840 0.028 0.000 0.755 109 L CB -0.273 41.786 42.059 0.000 0.000 0.904 109 L HN 0.013 nan 8.230 nan 0.000 0.435 110 I N -1.210 119.361 120.570 0.002 0.000 2.202 110 I HA -0.296 2.786 4.170 -1.814 0.000 0.242 110 I C 2.229 178.303 176.117 -0.072 0.000 1.091 110 I CA 1.572 62.864 61.300 -0.013 0.000 1.368 110 I CB -0.670 37.349 38.000 0.032 0.000 1.058 110 I HN 0.237 nan 8.210 nan 0.000 0.410 111 T N 1.607 116.129 114.554 -0.053 0.000 2.665 111 T HA -0.201 3.060 4.350 -1.814 0.000 0.268 111 T C 1.916 176.554 174.700 -0.104 0.000 1.035 111 T CA 1.519 63.576 62.100 -0.071 0.000 1.151 111 T CB -0.409 68.430 68.868 -0.048 0.000 0.862 111 T HN 0.253 nan 8.240 nan 0.000 0.438 112 L N 0.647 121.840 121.223 -0.050 0.000 2.046 112 L HA -0.092 3.160 4.340 -1.814 0.000 0.208 112 L C 3.096 179.840 176.870 -0.209 0.000 1.077 112 L CA 1.277 56.126 54.840 0.015 0.000 0.747 112 L CB -0.817 41.391 42.059 0.247 0.000 0.896 112 L HN 0.252 nan 8.230 nan 0.000 0.432 113 A N 0.340 122.862 122.820 -0.497 0.000 1.902 113 A HA -0.212 3.020 4.320 -1.814 0.000 0.217 113 A C 2.355 179.542 177.584 -0.661 0.000 1.181 113 A CA 1.702 53.000 52.037 -1.233 0.000 0.623 113 A CB -0.311 18.230 19.000 -0.764 0.000 0.818 113 A HN 0.343 nan 8.150 nan 0.000 0.443 114 K N -1.027 119.168 120.400 -0.341 0.000 2.062 114 K HA -0.119 3.113 4.320 -1.814 0.000 0.205 114 K C 2.201 178.682 176.600 -0.198 0.000 1.051 114 K CA 1.194 57.353 56.287 -0.214 0.000 0.941 114 K CB -0.584 31.832 32.500 -0.139 0.000 0.719 114 K HN 0.588 nan 8.250 nan 0.000 0.440 115 C N 1.214 120.370 119.300 -0.241 0.000 2.413 115 C HA -0.133 3.238 4.460 -1.814 0.000 0.276 115 C C 2.355 177.171 174.990 -0.290 0.000 1.236 115 C CA 0.906 59.743 59.018 -0.303 0.000 1.735 115 C CB -0.863 26.607 27.740 -0.450 0.000 2.031 115 C HN 0.432 nan 8.230 nan 0.000 0.474 116 H N -0.207 118.833 119.070 -0.051 0.000 2.575 116 H HA 0.219 3.686 4.556 -1.815 0.000 0.267 116 H C 0.252 175.615 175.328 0.058 0.000 0.966 116 H CA 0.711 56.794 56.048 0.059 0.000 1.165 116 H CB -0.240 29.667 29.762 0.242 0.000 1.433 116 H HN 0.651 nan 8.280 nan 0.000 0.544 117 E N 0.252 120.454 120.200 0.003 0.000 2.484 117 E HA -0.176 3.086 4.350 -1.814 0.000 0.181 117 E C -1.132 175.530 176.600 0.105 0.000 1.458 117 E CA 0.261 56.655 56.400 -0.010 0.000 0.667 117 E CB -1.809 27.910 29.700 0.031 0.000 1.125 117 E HN 0.357 nan 8.360 nan 0.000 0.384 118 F N -1.488 118.494 119.950 0.054 0.000 2.626 118 F HA 0.703 4.139 4.527 -1.818 0.000 0.311 118 F C -0.429 175.402 175.800 0.052 0.000 1.088 118 F CA -1.541 56.484 58.000 0.043 0.000 0.949 118 F CB 0.986 40.013 39.000 0.044 0.000 1.322 118 F HN -0.076 nan 8.300 nan 0.000 0.461 119 L N 2.345 123.735 121.223 0.278 0.000 2.439 119 L HA 0.503 3.755 4.340 -1.814 0.000 0.261 119 L C -0.342 176.742 176.870 0.358 0.000 1.153 119 L CA -0.854 54.113 54.840 0.211 0.000 0.808 119 L CB 1.381 43.515 42.059 0.126 0.000 1.126 119 L HN 0.603 nan 8.230 nan 0.000 0.460 120 I N 1.624 122.372 120.570 0.297 0.000 2.378 120 I HA 0.259 3.340 4.170 -1.814 0.000 0.291 120 I C -0.944 175.393 176.117 0.367 0.000 0.992 120 I CA -0.322 61.198 61.300 0.367 0.000 1.154 120 I CB 1.815 40.059 38.000 0.406 0.000 1.315 120 I HN 0.296 nan 8.210 nan 0.000 0.448 121 F N 6.789 126.827 119.950 0.147 0.000 2.434 121 F HA 0.454 3.895 4.527 -1.810 0.000 0.355 121 F C -0.247 175.587 175.800 0.057 0.000 1.115 121 F CA -1.535 56.499 58.000 0.056 0.000 1.010 121 F CB 1.091 40.092 39.000 0.002 0.000 1.234 121 F HN 0.394 nan 8.300 nan 0.000 0.439 122 E N 4.009 124.354 120.200 0.242 0.000 2.152 122 E HA 0.127 3.389 4.350 -1.814 0.000 0.285 122 E C -0.874 175.605 176.600 -0.201 0.000 1.043 122 E CA -0.017 56.386 56.400 0.005 0.000 0.839 122 E CB 0.450 30.147 29.700 -0.005 0.000 1.069 122 E HN 0.478 nan 8.360 nan 0.000 0.399 123 D N 4.044 124.124 120.400 -0.532 0.000 2.608 123 D HA 0.052 3.604 4.640 -1.814 0.000 0.224 123 D C 0.560 176.728 176.300 -0.221 0.000 1.123 123 D CA -0.068 53.602 54.000 -0.549 0.000 1.030 123 D CB 0.054 40.353 40.800 -0.835 0.000 1.093 123 D HN 0.368 nan 8.370 nan 0.000 0.497 124 R N 1.855 122.210 120.500 -0.243 0.000 2.254 124 R HA 0.111 3.362 4.340 -1.814 0.000 0.195 124 R C 0.321 176.383 176.300 -0.397 0.000 0.957 124 R CA 0.228 56.091 56.100 -0.396 0.000 1.024 124 R CB -0.121 29.739 30.300 -0.734 0.000 0.952 124 R HN 0.091 nan 8.270 nan 0.000 0.484 125 K N 1.091 121.337 120.400 -0.258 0.000 3.451 125 K HA -0.201 3.031 4.320 -1.814 0.000 0.273 125 K C -1.051 175.496 176.600 -0.089 0.000 0.944 125 K CA 0.518 56.716 56.287 -0.149 0.000 0.734 125 K CB -2.002 30.464 32.500 -0.056 0.000 1.437 125 K HN 0.150 nan 8.250 nan 0.000 0.454 126 F N 0.586 120.539 119.950 0.005 0.000 2.623 126 F HA -0.012 3.428 4.527 -1.811 0.000 0.383 126 F C 1.362 177.206 175.800 0.072 0.000 1.077 126 F CA 0.848 58.860 58.000 0.021 0.000 1.268 126 F CB 0.636 39.612 39.000 -0.039 0.000 1.053 126 F HN 0.383 nan 8.300 nan 0.000 0.571 127 A N 2.274 125.249 122.820 0.258 0.000 2.816 127 A HA 0.228 3.460 4.320 -1.814 0.000 0.208 127 A C -0.577 177.090 177.584 0.138 0.000 0.896 127 A CA -0.460 51.701 52.037 0.206 0.000 1.183 127 A CB -0.201 18.931 19.000 0.221 0.000 1.249 127 A HN 0.622 nan 8.150 nan 0.000 0.484 128 D N -0.023 120.462 120.400 0.141 0.000 2.621 128 D HA 0.526 4.078 4.640 -1.814 0.000 0.255 128 D C 0.422 176.763 176.300 0.068 0.000 1.122 128 D CA -0.368 53.690 54.000 0.096 0.000 1.096 128 D CB 1.610 42.474 40.800 0.107 0.000 1.282 128 D HN 0.471 nan 8.370 nan 0.000 0.619 129 I N -1.442 119.157 120.570 0.047 0.000 2.836 129 I HA 0.288 3.370 4.170 -1.814 0.000 0.285 129 I C 1.534 177.661 176.117 0.017 0.000 1.174 129 I CA -0.245 61.072 61.300 0.027 0.000 1.405 129 I CB 0.575 38.588 38.000 0.022 0.000 1.385 129 I HN 0.387 nan 8.210 nan 0.000 0.594 130 G N 3.644 112.443 108.800 -0.002 0.000 2.556 130 G HA2 -0.403 2.468 3.960 -1.814 0.000 0.220 130 G HA3 -0.403 2.468 3.960 -1.814 0.000 0.220 130 G C 1.281 176.170 174.900 -0.018 0.000 1.156 130 G CA 1.609 46.696 45.100 -0.023 0.000 0.766 130 G HN 0.897 nan 8.290 nan 0.000 0.583 131 N N -0.398 118.300 118.700 -0.005 0.000 2.223 131 N HA -0.064 3.587 4.740 -1.814 0.000 0.185 131 N C 2.237 177.753 175.510 0.011 0.000 1.016 131 N CA 1.861 54.911 53.050 -0.000 0.000 0.863 131 N CB -0.149 38.340 38.487 0.004 0.000 0.983 131 N HN 0.269 nan 8.380 nan 0.000 0.429 132 T N -0.417 114.151 114.554 0.025 0.000 2.770 132 T HA -0.087 3.174 4.350 -1.814 0.000 0.258 132 T C 2.022 176.760 174.700 0.065 0.000 1.039 132 T CA 1.453 63.582 62.100 0.048 0.000 1.143 132 T CB -0.521 68.382 68.868 0.060 0.000 0.866 132 T HN 0.276 nan 8.240 nan 0.000 0.428 133 V N 2.440 122.384 119.914 0.050 0.000 2.469 133 V HA -0.247 2.785 4.120 -1.814 0.000 0.251 133 V C 2.255 178.308 176.094 -0.069 0.000 1.064 133 V CA 2.067 64.376 62.300 0.015 0.000 1.066 133 V CB -1.085 30.697 31.823 -0.069 0.000 0.667 133 V HN 0.632 nan 8.190 nan 0.000 0.461 134 K N 1.208 121.584 120.400 -0.040 0.000 2.097 134 K HA -0.143 3.089 4.320 -1.814 0.000 0.206 134 K C 2.094 178.711 176.600 0.027 0.000 1.049 134 K CA 1.769 58.046 56.287 -0.017 0.000 0.933 134 K CB -0.480 32.000 32.500 -0.032 0.000 0.717 134 K HN 0.474 nan 8.250 nan 0.000 0.442 135 K N 0.989 121.415 120.400 0.043 0.000 2.103 135 K HA -0.068 3.164 4.320 -1.814 0.000 0.204 135 K C 2.338 179.008 176.600 0.118 0.000 1.052 135 K CA 1.439 57.762 56.287 0.060 0.000 0.945 135 K CB -0.049 32.482 32.500 0.051 0.000 0.722 135 K HN 0.245 nan 8.250 nan 0.000 0.443 136 Q N -0.369 119.537 119.800 0.177 0.000 2.181 136 Q HA -0.201 3.051 4.340 -1.814 0.000 0.205 136 Q C 1.800 178.062 176.000 0.437 0.000 0.980 136 Q CA 1.402 57.391 55.803 0.311 0.000 0.862 136 Q CB -0.121 28.876 28.738 0.432 0.000 0.905 136 Q HN 0.331 nan 8.270 nan 0.000 0.429 137 Y N 0.996 121.368 120.300 0.120 0.000 2.243 137 Y HA -0.077 3.377 4.550 -1.826 0.000 0.293 137 Y C 1.967 177.893 175.900 0.043 0.000 1.124 137 Y CA 1.408 59.534 58.100 0.044 0.000 1.159 137 Y CB 0.035 38.293 38.460 -0.338 0.000 1.008 137 Y HN 0.059 nan 8.280 nan 0.000 0.527 138 E N -0.496 119.705 120.200 0.002 0.000 2.190 138 E HA 0.148 3.410 4.350 -1.814 0.000 0.191 138 E C 1.276 177.883 176.600 0.011 0.000 0.978 138 E CA 0.598 56.938 56.400 -0.101 0.000 0.839 138 E CB -0.101 29.534 29.700 -0.109 0.000 0.787 138 E HN 0.448 nan 8.360 nan 0.000 0.473 139 G N -0.676 108.166 108.800 0.070 0.000 3.135 139 G HA2 0.511 3.383 3.960 -1.814 0.000 0.159 139 G HA3 0.511 3.383 3.960 -1.814 0.000 0.159 139 G C 0.313 175.271 174.900 0.097 0.000 1.244 139 G CA -0.172 44.972 45.100 0.074 0.000 0.965 139 G HN 0.475 nan 8.290 nan 0.000 0.599 140 G N -0.713 108.121 108.800 0.057 0.000 2.645 140 G HA2 -0.135 2.737 3.960 -1.814 0.000 0.246 140 G HA3 -0.135 2.737 3.960 -1.814 0.000 0.246 140 G C 1.056 175.960 174.900 0.007 0.000 1.322 140 G CA 0.925 46.032 45.100 0.011 0.000 0.898 140 G HN 1.641 nan 8.290 nan 0.000 0.573 141 I N -3.458 117.039 120.570 -0.122 0.000 3.226 141 I HA 0.329 3.411 4.170 -1.814 0.000 0.277 141 I C 2.189 178.366 176.117 0.099 0.000 1.243 141 I CA 1.070 62.326 61.300 -0.073 0.000 1.459 141 I CB -0.219 37.666 38.000 -0.190 0.000 1.093 141 I HN 0.256 nan 8.210 nan 0.000 0.453 142 F N 2.002 122.018 119.950 0.110 0.000 2.416 142 F HA 0.196 4.649 4.527 -0.123 0.000 0.296 142 F C 1.190 177.263 175.800 0.454 0.000 1.099 142 F CA -0.299 57.788 58.000 0.145 0.000 1.427 142 F CB -0.662 38.326 39.000 -0.020 0.000 1.079 142 F HN 0.010 nan 8.300 nan 0.000 0.536 143 K N 0.567 121.226 120.400 0.432 0.000 3.311 143 K HA -0.256 2.975 4.320 -1.814 0.000 0.270 143 K C 1.082 177.787 176.600 0.175 0.000 0.927 143 K CA 0.240 56.702 56.287 0.291 0.000 0.706 143 K CB -1.954 30.719 32.500 0.290 0.000 1.418 143 K HN 0.356 nan 8.250 nan 0.000 0.459 144 I N 0.240 120.872 120.570 0.104 0.000 2.185 144 I HA -0.369 2.713 4.170 -1.814 0.000 0.246 144 I C 2.469 178.226 176.117 -0.600 0.000 1.088 144 I CA 1.992 63.075 61.300 -0.362 0.000 1.347 144 I CB -0.269 37.750 38.000 0.031 0.000 1.041 144 I HN 0.582 nan 8.210 nan 0.000 0.415 145 A N 0.156 122.780 122.820 -0.326 0.000 2.066 145 A HA -0.152 3.080 4.320 -1.814 0.000 0.218 145 A C 2.387 179.823 177.584 -0.247 0.000 1.157 145 A CA 1.586 53.372 52.037 -0.418 0.000 0.670 145 A CB -0.598 17.899 19.000 -0.839 0.000 0.804 145 A HN 0.547 nan 8.150 nan 0.000 0.453 146 S N -0.908 114.693 115.700 -0.165 0.000 2.481 146 S HA -0.083 3.299 4.470 -1.814 0.000 0.231 146 S C 1.522 176.203 174.600 0.136 0.000 0.996 146 S CA 0.833 59.043 58.200 0.016 0.000 0.942 146 S CB -0.552 62.724 63.200 0.126 0.000 0.768 146 S HN 0.974 nan 8.310 nan 0.000 0.520 147 W N 0.111 121.480 121.300 0.114 0.000 2.661 147 W HA 0.642 4.184 4.660 -1.863 0.000 0.288 147 W C 0.049 176.647 176.519 0.133 0.000 1.014 147 W CA -0.240 57.173 57.345 0.114 0.000 1.396 147 W CB -0.044 29.491 29.460 0.125 0.000 0.963 147 W HN 0.305 nan 8.180 nan 0.000 0.584 148 A N 2.868 125.561 122.820 -0.212 0.000 2.269 148 A HA 0.245 3.476 4.320 -1.814 0.000 0.302 148 A C 1.002 178.629 177.584 0.071 0.000 1.266 148 A CA -0.102 51.890 52.037 -0.075 0.000 0.894 148 A CB 0.419 19.197 19.000 -0.370 0.000 1.147 148 A HN 0.132 nan 8.150 nan 0.000 0.537 149 D N 1.733 122.216 120.400 0.138 0.000 2.117 149 D HA -0.070 3.482 4.640 -1.814 0.000 0.197 149 D C 0.322 176.657 176.300 0.058 0.000 0.987 149 D CA 1.567 55.629 54.000 0.103 0.000 0.829 149 D CB 0.089 40.948 40.800 0.097 0.000 0.961 149 D HN 0.530 nan 8.370 nan 0.000 0.460 150 L N 0.104 121.361 121.223 0.055 0.000 2.388 150 L HA 0.419 3.670 4.340 -1.814 0.000 0.264 150 L C -0.158 176.761 176.870 0.081 0.000 0.998 150 L CA -0.946 53.855 54.840 -0.065 0.000 0.817 150 L CB 2.647 44.525 42.059 -0.301 0.000 1.338 150 L HN -0.215 nan 8.230 nan 0.000 0.414 151 V N -1.480 118.430 119.914 -0.007 0.000 3.164 151 V HA 0.771 3.803 4.120 -1.814 0.000 0.313 151 V C -1.216 174.909 176.094 0.051 0.000 1.188 151 V CA -0.706 61.684 62.300 0.150 0.000 1.058 151 V CB 2.043 33.955 31.823 0.147 0.000 1.110 151 V HN 0.912 nan 8.190 nan 0.000 0.453 152 N N 0.011 118.819 118.700 0.179 0.000 2.509 152 N HA 0.899 4.551 4.740 -1.814 0.000 0.280 152 N C -0.821 174.739 175.510 0.083 0.000 1.306 152 N CA -0.237 52.849 53.050 0.059 0.000 0.782 152 N CB 2.048 40.613 38.487 0.130 0.000 1.493 152 N HN 1.504 nan 8.380 nan 0.000 0.498 153 A N -0.509 122.312 122.820 0.001 0.000 2.549 153 A HA 0.493 3.724 4.320 -1.814 0.000 0.297 153 A C -1.399 176.169 177.584 -0.027 0.000 1.061 153 A CA -0.709 51.359 52.037 0.052 0.000 0.690 153 A CB 0.935 19.984 19.000 0.081 0.000 1.287 153 A HN 0.726 nan 8.150 nan 0.000 0.402 154 H N 1.175 120.307 119.070 0.103 0.000 2.582 154 H HA 0.265 3.731 4.556 -1.817 0.000 0.345 154 H C 1.374 176.751 175.328 0.082 0.000 1.104 154 H CA 0.936 57.056 56.048 0.120 0.000 1.390 154 H CB 1.793 31.632 29.762 0.129 0.000 1.461 154 H HN 0.641 nan 8.280 nan 0.000 0.551 155 V N 1.257 121.292 119.914 0.201 0.000 3.649 155 V HA -0.023 3.008 4.120 -1.814 0.000 0.275 155 V C 2.027 178.099 176.094 -0.037 0.000 1.281 155 V CA 0.403 62.706 62.300 0.006 0.000 1.143 155 V CB -0.496 31.251 31.823 -0.127 0.000 0.892 155 V HN 0.467 nan 8.190 nan 0.000 0.441 156 V N 2.281 122.252 119.914 0.095 0.000 2.380 156 V HA -0.125 2.907 4.120 -1.814 0.000 0.251 156 V C 0.506 176.625 176.094 0.042 0.000 1.063 156 V CA 3.001 65.357 62.300 0.093 0.000 1.055 156 V CB -1.075 30.866 31.823 0.197 0.000 0.657 156 V HN 0.629 nan 8.190 nan 0.000 0.455 157 P HA 0.233 nan 4.420 nan 0.000 0.237 157 P C 0.674 177.977 177.300 0.006 0.000 1.178 157 P CA 1.251 64.368 63.100 0.030 0.000 0.766 157 P CB -0.494 31.230 31.700 0.040 0.000 0.876 158 G N -0.131 108.661 108.800 -0.014 0.000 2.728 158 G HA2 -0.201 2.670 3.960 -1.814 0.000 0.294 158 G HA3 -0.201 2.670 3.960 -1.814 0.000 0.294 158 G C 0.932 175.813 174.900 -0.033 0.000 1.342 158 G CA -0.020 45.063 45.100 -0.027 0.000 0.866 158 G HN 0.213 nan 8.290 nan 0.000 0.534 159 S N -0.620 115.064 115.700 -0.027 0.000 2.515 159 S HA 0.159 3.541 4.470 -1.814 0.000 0.231 159 S C 2.487 177.036 174.600 -0.086 0.000 0.987 159 S CA 1.565 59.730 58.200 -0.058 0.000 0.936 159 S CB -0.256 62.965 63.200 0.034 0.000 0.766 159 S HN 2.195 nan 8.310 nan 0.000 0.528 160 G N 1.292 110.068 108.800 -0.039 0.000 2.462 160 G HA2 -0.152 2.720 3.960 -1.814 0.000 0.220 160 G HA3 -0.152 2.720 3.960 -1.814 0.000 0.220 160 G C 1.384 176.249 174.900 -0.057 0.000 1.121 160 G CA 0.750 45.828 45.100 -0.037 0.000 0.758 160 G HN 0.484 nan 8.290 nan 0.000 0.559 161 V N 0.408 120.291 119.914 -0.052 0.000 2.343 161 V HA -0.170 2.862 4.120 -1.814 0.000 0.247 161 V C 2.935 178.972 176.094 -0.094 0.000 1.051 161 V CA 2.059 64.331 62.300 -0.047 0.000 1.036 161 V CB -0.161 31.665 31.823 0.005 0.000 0.654 161 V HN 0.225 nan 8.190 nan 0.000 0.451 162 V N -0.069 119.757 119.914 -0.147 0.000 2.323 162 V HA -0.218 2.813 4.120 -1.814 0.000 0.244 162 V C 2.445 178.425 176.094 -0.189 0.000 1.041 162 V CA 2.308 64.500 62.300 -0.181 0.000 1.025 162 V CB -0.796 30.785 31.823 -0.403 0.000 0.656 162 V HN 0.533 nan 8.190 nan 0.000 0.451 163 K N 0.651 120.937 120.400 -0.192 0.000 2.103 163 K HA -0.134 3.098 4.320 -1.814 0.000 0.207 163 K C 2.235 178.764 176.600 -0.117 0.000 1.048 163 K CA 1.595 57.825 56.287 -0.094 0.000 0.930 163 K CB -0.661 31.829 32.500 -0.017 0.000 0.716 163 K HN 0.553 nan 8.250 nan 0.000 0.444 164 G N 1.225 109.958 108.800 -0.112 0.000 2.404 164 G HA2 -0.193 2.678 3.960 -1.814 0.000 0.215 164 G HA3 -0.193 2.678 3.960 -1.814 0.000 0.215 164 G C 1.484 176.296 174.900 -0.146 0.000 1.174 164 G CA 0.442 45.478 45.100 -0.106 0.000 0.780 164 G HN 0.076 nan 8.290 nan 0.000 0.537 165 L N 0.910 122.013 121.223 -0.199 0.000 2.056 165 L HA -0.125 3.127 4.340 -1.814 0.000 0.207 165 L C 3.218 179.861 176.870 -0.378 0.000 1.078 165 L CA 1.570 56.275 54.840 -0.224 0.000 0.749 165 L CB -0.536 41.359 42.059 -0.273 0.000 0.901 165 L HN 0.465 nan 8.230 nan 0.000 0.433 166 Q N 0.231 119.632 119.800 -0.665 0.000 2.291 166 Q HA -0.225 3.027 4.340 -1.814 0.000 0.206 166 Q C 1.456 177.179 176.000 -0.463 0.000 0.976 166 Q CA 1.465 56.678 55.803 -0.983 0.000 0.875 166 Q CB -0.310 27.964 28.738 -0.773 0.000 0.927 166 Q HN 0.568 nan 8.270 nan 0.000 0.450 167 E N 0.567 120.609 120.200 -0.263 0.000 2.274 167 E HA -0.081 3.180 4.350 -1.814 0.000 0.194 167 E C 1.889 178.401 176.600 -0.148 0.000 0.996 167 E CA 1.202 57.504 56.400 -0.162 0.000 0.840 167 E CB 0.281 29.917 29.700 -0.108 0.000 0.772 167 E HN 0.295 nan 8.360 nan 0.000 0.491 168 V N 0.125 119.946 119.914 -0.155 0.000 2.685 168 V HA 0.015 3.047 4.120 -1.814 0.000 0.244 168 V C 2.252 178.231 176.094 -0.192 0.000 1.054 168 V CA 1.508 63.696 62.300 -0.187 0.000 1.076 168 V CB -0.117 31.540 31.823 -0.277 0.000 0.725 168 V HN 0.296 nan 8.190 nan 0.000 0.467 169 G N -0.048 108.669 108.800 -0.138 0.000 2.408 169 G HA2 -0.084 2.788 3.960 -1.814 0.000 0.215 169 G HA3 -0.084 2.788 3.960 -1.814 0.000 0.215 169 G C 1.566 176.484 174.900 0.030 0.000 1.156 169 G CA 0.496 45.628 45.100 0.053 0.000 0.793 169 G HN 0.399 nan 8.290 nan 0.000 0.535 170 L N 0.865 122.001 121.223 -0.146 0.000 1.994 170 L HA -0.034 3.218 4.340 -1.814 0.000 0.208 170 L C 0.152 176.979 176.870 -0.072 0.000 1.071 170 L CA 1.161 55.959 54.840 -0.070 0.000 0.745 170 L CB -1.231 40.757 42.059 -0.119 0.000 0.892 170 L HN 0.141 nan 8.230 nan 0.000 0.431 171 P HA -0.185 nan 4.420 nan 0.000 0.217 171 P C 1.565 178.956 177.300 0.151 0.000 1.148 171 P CA 1.480 64.591 63.100 0.019 0.000 0.828 171 P CB 0.037 31.730 31.700 -0.012 0.000 0.783 172 L N -3.284 118.006 121.223 0.111 0.000 2.592 172 L HA 0.111 3.363 4.340 -1.814 0.000 0.227 172 L C 0.097 177.148 176.870 0.301 0.000 1.127 172 L CA 0.077 55.013 54.840 0.160 0.000 0.884 172 L CB -1.070 41.003 42.059 0.023 0.000 1.065 172 L HN 0.104 nan 8.230 nan 0.000 0.457 173 H N -0.907 118.216 119.070 0.089 0.000 2.862 173 H HA -0.127 3.340 4.556 -1.815 0.000 0.290 173 H C 0.227 175.678 175.328 0.205 0.000 1.211 173 H CA 0.193 56.318 56.048 0.129 0.000 1.140 173 H CB -1.223 28.582 29.762 0.071 0.000 1.341 173 H HN 0.183 nan 8.280 nan 0.000 0.392 174 R N -0.011 120.685 120.500 0.327 0.000 2.608 174 R HA 0.805 4.057 4.340 -1.814 0.000 0.255 174 R C 1.094 177.524 176.300 0.218 0.000 1.086 174 R CA -0.062 56.210 56.100 0.287 0.000 1.125 174 R CB 1.055 31.560 30.300 0.342 0.000 1.193 174 R HN 0.278 nan 8.270 nan 0.000 0.553 175 G N -1.160 107.566 108.800 -0.124 0.000 2.630 175 G HA2 0.529 3.401 3.960 -1.814 0.000 0.296 175 G HA3 0.529 3.401 3.960 -1.814 0.000 0.296 175 G C -1.397 173.024 174.900 -0.798 0.000 1.285 175 G CA -0.332 44.383 45.100 -0.642 0.000 0.958 175 G HN 0.574 nan 8.290 nan 0.000 0.479 176 C N 0.209 118.879 119.300 -1.050 0.000 2.698 176 C HA 0.792 4.164 4.460 -1.814 0.000 0.309 176 C C -0.713 173.916 174.990 -0.601 0.000 1.186 176 C CA -0.728 57.790 59.018 -0.834 0.000 1.474 176 C CB 0.266 27.338 27.740 -1.114 0.000 2.020 176 C HN 0.638 nan 8.230 nan 0.000 0.474 177 L N 5.353 126.296 121.223 -0.467 0.000 2.317 177 L HA 0.583 3.835 4.340 -1.814 0.000 0.281 177 L C -0.475 176.228 176.870 -0.279 0.000 1.024 177 L CA -0.468 54.122 54.840 -0.416 0.000 0.810 177 L CB 1.301 43.104 42.059 -0.427 0.000 1.240 177 L HN 0.500 nan 8.230 nan 0.000 0.427 178 L N 4.158 125.214 121.223 -0.278 0.000 2.289 178 L HA 0.456 3.707 4.340 -1.814 0.000 0.285 178 L C -0.160 176.752 176.870 0.070 0.000 1.049 178 L CA -0.572 54.212 54.840 -0.093 0.000 0.804 178 L CB 1.713 43.731 42.059 -0.068 0.000 1.195 178 L HN 0.495 nan 8.230 nan 0.000 0.428 179 I N 2.897 123.499 120.570 0.054 0.000 2.329 179 I HA 0.079 3.160 4.170 -1.814 0.000 0.295 179 I C 1.094 177.344 176.117 0.221 0.000 1.109 179 I CA 0.197 61.552 61.300 0.091 0.000 1.297 179 I CB 1.250 39.201 38.000 -0.082 0.000 1.433 179 I HN 0.796 nan 8.210 nan 0.000 0.509 180 A N 5.583 128.533 122.820 0.216 0.000 2.044 180 A HA 0.203 3.434 4.320 -1.814 0.000 0.213 180 A C 0.686 178.363 177.584 0.156 0.000 1.169 180 A CA 0.702 52.843 52.037 0.173 0.000 0.724 180 A CB 0.190 19.180 19.000 -0.017 0.000 0.840 180 A HN 0.689 nan 8.150 nan 0.000 0.463 181 E N -1.282 118.988 120.200 0.116 0.000 2.372 181 E HA 0.569 3.830 4.350 -1.814 0.000 0.279 181 E C -1.458 175.180 176.600 0.064 0.000 0.946 181 E CA -0.455 55.984 56.400 0.065 0.000 0.769 181 E CB 1.909 31.630 29.700 0.036 0.000 1.230 181 E HN 0.273 nan 8.360 nan 0.000 0.442 182 M N 0.951 120.569 119.600 0.030 0.000 2.598 182 M HA 0.234 3.626 4.480 -1.814 0.000 0.317 182 M C 0.905 177.205 176.300 0.001 0.000 1.179 182 M CA -0.593 54.724 55.300 0.027 0.000 0.936 182 M CB 1.948 34.566 32.600 0.030 0.000 1.713 182 M HN 0.626 nan 8.290 nan 0.000 0.460 183 S N -0.724 114.973 115.700 -0.004 0.000 2.489 183 S HA 0.017 3.399 4.470 -1.814 0.000 0.228 183 S C 0.682 175.246 174.600 -0.061 0.000 0.995 183 S CA 0.059 58.241 58.200 -0.030 0.000 0.934 183 S CB -0.481 62.697 63.200 -0.037 0.000 0.771 183 S HN 0.735 nan 8.310 nan 0.000 0.522 184 S N 2.390 118.057 115.700 -0.056 0.000 2.610 184 S HA 0.463 3.844 4.470 -1.814 0.000 0.273 184 S C 0.189 174.751 174.600 -0.064 0.000 1.274 184 S CA -0.521 57.636 58.200 -0.072 0.000 1.023 184 S CB 0.513 63.677 63.200 -0.061 0.000 0.962 184 S HN 0.477 nan 8.310 nan 0.000 0.523 185 T N -0.902 113.613 114.554 -0.066 0.000 2.908 185 T HA 0.454 3.716 4.350 -1.814 0.000 0.301 185 T C 1.412 176.081 174.700 -0.052 0.000 1.019 185 T CA -0.075 61.992 62.100 -0.054 0.000 1.152 185 T CB -0.161 68.677 68.868 -0.050 0.000 0.966 185 T HN 2.034 nan 8.240 nan 0.000 0.540 186 G N 1.909 110.679 108.800 -0.049 0.000 2.162 186 G HA2 -0.313 2.559 3.960 -1.814 0.000 0.260 186 G HA3 -0.313 2.559 3.960 -1.814 0.000 0.260 186 G C 0.325 175.185 174.900 -0.068 0.000 0.976 186 G CA 0.229 45.297 45.100 -0.052 0.000 0.655 186 G HN 1.386 nan 8.290 nan 0.000 0.533 187 S N -0.425 115.232 115.700 -0.072 0.000 2.593 187 S HA 0.220 3.601 4.470 -1.814 0.000 0.300 187 S C 1.689 176.214 174.600 -0.125 0.000 1.267 187 S CA 0.404 58.546 58.200 -0.096 0.000 1.065 187 S CB 0.164 63.317 63.200 -0.077 0.000 0.807 187 S HN 0.550 nan 8.310 nan 0.000 0.499 188 L N 3.865 124.973 121.223 -0.191 0.000 2.592 188 L HA 0.245 3.496 4.340 -1.814 0.000 0.227 188 L C 1.467 178.096 176.870 -0.401 0.000 1.127 188 L CA 0.053 54.748 54.840 -0.241 0.000 0.884 188 L CB -0.428 41.486 42.059 -0.242 0.000 1.065 188 L HN 0.752 nan 8.230 nan 0.000 0.457 189 A N 1.372 123.946 122.820 -0.410 0.000 3.037 189 A HA 0.421 3.652 4.320 -1.814 0.000 0.272 189 A C 0.462 177.986 177.584 -0.100 0.000 1.723 189 A CA 0.024 51.793 52.037 -0.447 0.000 1.413 189 A CB -0.897 17.976 19.000 -0.211 0.000 1.112 189 A HN 0.338 nan 8.150 nan 0.000 0.606 190 T N -3.171 111.357 114.554 -0.043 0.000 2.843 190 T HA 0.748 4.010 4.350 -1.814 0.000 0.302 190 T C 0.707 175.443 174.700 0.060 0.000 1.232 190 T CA 0.224 62.331 62.100 0.012 0.000 1.009 190 T CB 1.197 70.053 68.868 -0.021 0.000 1.254 190 T HN 2.036 nan 8.240 nan 0.000 0.504 191 G N 1.797 110.621 108.800 0.040 0.000 2.596 191 G HA2 -0.328 2.544 3.960 -1.814 0.000 0.304 191 G HA3 -0.328 2.544 3.960 -1.814 0.000 0.304 191 G C 0.494 175.428 174.900 0.057 0.000 1.189 191 G CA 0.879 46.003 45.100 0.039 0.000 0.986 191 G HN 0.826 nan 8.290 nan 0.000 0.548 192 D N -0.486 119.953 120.400 0.064 0.000 2.224 192 D HA 0.025 3.576 4.640 -1.814 0.000 0.205 192 D C 1.843 178.191 176.300 0.079 0.000 0.965 192 D CA 1.496 55.529 54.000 0.054 0.000 0.852 192 D CB -0.195 40.631 40.800 0.044 0.000 0.947 192 D HN 0.462 nan 8.370 nan 0.000 0.494 193 Y N 1.692 121.991 120.300 -0.002 0.000 2.145 193 Y HA -0.266 3.194 4.550 -1.816 0.000 0.286 193 Y C 2.337 178.239 175.900 0.003 0.000 1.145 193 Y CA 1.930 60.034 58.100 0.006 0.000 1.148 193 Y CB -0.270 38.195 38.460 0.008 0.000 0.981 193 Y HN -0.112 nan 8.280 nan 0.000 0.507 194 T N 0.639 115.339 114.554 0.243 0.000 2.652 194 T HA -0.201 3.061 4.350 -1.814 0.000 0.267 194 T C 1.834 176.531 174.700 -0.006 0.000 1.039 194 T CA 1.833 64.000 62.100 0.111 0.000 1.153 194 T CB -0.289 68.613 68.868 0.056 0.000 0.863 194 T HN 0.333 nan 8.240 nan 0.000 0.428 195 R N 1.038 121.534 120.500 -0.006 0.000 2.103 195 R HA -0.081 3.171 4.340 -1.814 0.000 0.242 195 R C 2.765 179.044 176.300 -0.035 0.000 1.142 195 R CA 1.434 57.518 56.100 -0.027 0.000 0.960 195 R CB -0.526 29.769 30.300 -0.009 0.000 0.858 195 R HN 0.388 nan 8.270 nan 0.000 0.439 196 A N 1.031 123.819 122.820 -0.054 0.000 1.969 196 A HA -0.051 3.180 4.320 -1.814 0.000 0.218 196 A C 2.346 179.880 177.584 -0.083 0.000 1.169 196 A CA 1.491 53.477 52.037 -0.084 0.000 0.635 196 A CB -0.478 18.433 19.000 -0.150 0.000 0.810 196 A HN 0.402 nan 8.150 nan 0.000 0.445 197 A N -0.469 122.299 122.820 -0.088 0.000 1.930 197 A HA 0.033 3.264 4.320 -1.814 0.000 0.217 197 A C 2.200 179.849 177.584 0.108 0.000 1.175 197 A CA 1.681 53.717 52.037 -0.001 0.000 0.627 197 A CB -0.834 18.203 19.000 0.061 0.000 0.815 197 A HN 0.360 nan 8.150 nan 0.000 0.443 198 V N -0.033 119.899 119.914 0.030 0.000 2.295 198 V HA -0.265 2.767 4.120 -1.814 0.000 0.246 198 V C 2.618 178.747 176.094 0.057 0.000 1.049 198 V CA 2.306 64.631 62.300 0.041 0.000 1.024 198 V CB -0.827 30.922 31.823 -0.124 0.000 0.648 198 V HN 0.649 nan 8.190 nan 0.000 0.447 199 R N -0.461 120.058 120.500 0.031 0.000 2.083 199 R HA -0.217 3.035 4.340 -1.814 0.000 0.237 199 R C 2.391 178.733 176.300 0.068 0.000 1.137 199 R CA 2.295 58.422 56.100 0.044 0.000 0.951 199 R CB -0.324 29.991 30.300 0.026 0.000 0.851 199 R HN 0.487 nan 8.270 nan 0.000 0.434 200 M N -0.172 119.465 119.600 0.061 0.000 2.108 200 M HA -0.173 3.219 4.480 -1.814 0.000 0.261 200 M C 2.122 178.503 176.300 0.135 0.000 1.066 200 M CA 2.039 57.402 55.300 0.104 0.000 1.107 200 M CB -0.099 32.516 32.600 0.024 0.000 1.356 200 M HN 0.332 nan 8.290 nan 0.000 0.406 201 A N 0.330 123.162 122.820 0.020 0.000 1.858 201 A HA -0.224 3.008 4.320 -1.814 0.000 0.216 201 A C 1.807 179.413 177.584 0.037 0.000 1.190 201 A CA 2.086 54.041 52.037 -0.137 0.000 0.617 201 A CB -0.955 17.708 19.000 -0.562 0.000 0.827 201 A HN 0.671 nan 8.150 nan 0.000 0.443 202 E N -0.196 120.057 120.200 0.089 0.000 2.097 202 E HA -0.231 3.031 4.350 -1.814 0.000 0.196 202 E C 1.744 178.450 176.600 0.176 0.000 1.000 202 E CA 1.546 58.099 56.400 0.255 0.000 0.804 202 E CB -0.220 29.594 29.700 0.190 0.000 0.740 202 E HN 0.758 nan 8.360 nan 0.000 0.454 203 E N -0.433 119.834 120.200 0.111 0.000 2.481 203 E HA -0.042 3.219 4.350 -1.814 0.000 0.195 203 E C 0.169 176.632 176.600 -0.228 0.000 1.047 203 E CA 0.351 56.737 56.400 -0.023 0.000 0.867 203 E CB 0.214 29.897 29.700 -0.028 0.000 0.858 203 E HN 0.342 nan 8.360 nan 0.000 0.513 204 H N -1.162 117.963 119.070 0.090 0.000 2.587 204 H HA 0.097 3.565 4.556 -1.812 0.000 0.245 204 H C 1.137 176.553 175.328 0.147 0.000 1.238 204 H CA -0.099 56.013 56.048 0.107 0.000 0.963 204 H CB 0.529 30.354 29.762 0.105 0.000 1.904 204 H HN 0.040 nan 8.280 nan 0.000 0.584 205 S N -0.399 115.429 115.700 0.213 0.000 2.500 205 S HA -0.171 3.210 4.470 -1.814 0.000 0.239 205 S C 1.356 176.074 174.600 0.196 0.000 0.989 205 S CA 1.027 59.360 58.200 0.222 0.000 0.951 205 S CB 0.102 63.397 63.200 0.160 0.000 0.759 205 S HN 0.399 nan 8.310 nan 0.000 0.523 206 E N 0.192 120.511 120.200 0.197 0.000 2.347 206 E HA 0.133 3.395 4.350 -1.814 0.000 0.196 206 E C 1.218 178.063 176.600 0.407 0.000 1.008 206 E CA 0.712 57.240 56.400 0.212 0.000 0.852 206 E CB -0.254 29.520 29.700 0.124 0.000 0.783 206 E HN 0.729 nan 8.360 nan 0.000 0.505 207 F N -0.677 119.376 119.950 0.172 0.000 2.658 207 F HA 0.255 3.691 4.527 -1.819 0.000 0.293 207 F C 0.040 175.785 175.800 -0.092 0.000 0.986 207 F CA -0.257 57.791 58.000 0.080 0.000 1.182 207 F CB 0.815 39.850 39.000 0.058 0.000 0.965 207 F HN -0.309 nan 8.300 nan 0.000 0.659 208 V N 3.371 123.219 119.914 -0.110 0.000 2.488 208 V HA 0.185 3.217 4.120 -1.814 0.000 0.277 208 V C 1.080 177.067 176.094 -0.178 0.000 1.046 208 V CA 0.365 62.493 62.300 -0.285 0.000 0.986 208 V CB 0.974 32.700 31.823 -0.163 0.000 0.989 208 V HN 0.218 nan 8.190 nan 0.000 0.475 209 V N 1.885 121.598 119.914 -0.336 0.000 3.528 209 V HA 0.827 3.859 4.120 -1.814 0.000 0.294 209 V C 0.643 176.660 176.094 -0.130 0.000 1.404 209 V CA 0.867 63.038 62.300 -0.215 0.000 1.065 209 V CB -0.136 31.466 31.823 -0.369 0.000 0.904 209 V HN 1.095 nan 8.190 nan 0.000 0.435 210 G N -0.026 108.536 108.800 -0.397 0.000 2.404 210 G HA2 0.417 3.288 3.960 -1.814 0.000 0.253 210 G HA3 0.417 3.288 3.960 -1.814 0.000 0.253 210 G C -1.723 172.544 174.900 -1.054 0.000 1.253 210 G CA -0.469 44.220 45.100 -0.686 0.000 0.917 210 G HN 0.211 nan 8.290 nan 0.000 0.480 211 F N -0.306 119.493 119.950 -0.251 0.000 2.613 211 F HA 0.652 4.090 4.527 -1.814 0.000 0.310 211 F C -0.200 175.540 175.800 -0.100 0.000 1.085 211 F CA -1.049 56.842 58.000 -0.181 0.000 0.945 211 F CB 2.184 41.090 39.000 -0.157 0.000 1.298 211 F HN 0.203 nan 8.300 nan 0.000 0.455 212 I N 2.615 123.277 120.570 0.152 0.000 2.304 212 I HA 0.458 3.539 4.170 -1.814 0.000 0.291 212 I C -0.058 176.159 176.117 0.168 0.000 1.018 212 I CA -0.135 61.248 61.300 0.139 0.000 1.260 212 I CB 0.383 38.447 38.000 0.106 0.000 1.390 212 I HN 0.683 nan 8.210 nan 0.000 0.475 213 S N 3.098 118.896 115.700 0.164 0.000 2.656 213 S HA 0.647 4.028 4.470 -1.814 0.000 0.273 213 S C 0.403 175.062 174.600 0.097 0.000 1.168 213 S CA -0.319 57.954 58.200 0.121 0.000 0.817 213 S CB 1.568 64.835 63.200 0.113 0.000 1.146 213 S HN 0.627 nan 8.310 nan 0.000 0.475 214 G N 0.078 108.913 108.800 0.058 0.000 3.042 214 G HA2 0.470 3.341 3.960 -1.814 0.000 0.212 214 G HA3 0.470 3.341 3.960 -1.814 0.000 0.212 214 G C 0.282 175.202 174.900 0.032 0.000 1.166 214 G CA 0.449 45.577 45.100 0.047 0.000 0.767 214 G HN 1.588 nan 8.290 nan 0.000 0.546 215 S N -1.506 114.204 115.700 0.016 0.000 2.615 215 S HA 0.443 3.824 4.470 -1.814 0.000 0.268 215 S C -0.827 173.691 174.600 -0.137 0.000 1.146 215 S CA -0.992 57.184 58.200 -0.041 0.000 0.818 215 S CB 1.517 64.690 63.200 -0.045 0.000 1.111 215 S HN 0.205 nan 8.310 nan 0.000 0.465 216 R N 0.747 121.074 120.500 -0.289 0.000 2.449 216 R HA 0.367 3.619 4.340 -1.814 0.000 0.296 216 R C 0.863 176.968 176.300 -0.325 0.000 1.047 216 R CA 0.463 56.172 56.100 -0.651 0.000 1.018 216 R CB 0.296 30.313 30.300 -0.471 0.000 0.962 216 R HN 0.813 nan 8.270 nan 0.000 0.428 217 V N 0.197 119.976 119.914 -0.225 0.000 3.570 217 V HA 0.220 3.251 4.120 -1.814 0.000 0.257 217 V C 0.475 176.500 176.094 -0.116 0.000 1.272 217 V CA 0.180 62.373 62.300 -0.179 0.000 1.079 217 V CB 0.799 32.409 31.823 -0.355 0.000 0.829 217 V HN 0.523 nan 8.190 nan 0.000 0.454 218 S N 0.174 115.939 115.700 0.108 0.000 2.500 218 S HA 0.610 3.991 4.470 -1.814 0.000 0.301 218 S C 0.429 175.182 174.600 0.256 0.000 1.092 218 S CA -0.626 57.686 58.200 0.186 0.000 1.030 218 S CB 1.697 65.096 63.200 0.331 0.000 1.031 218 S HN 0.163 nan 8.310 nan 0.000 0.483 219 M N 2.805 122.513 119.600 0.181 0.000 2.595 219 M HA 0.203 3.594 4.480 -1.814 0.000 0.248 219 M C 0.234 176.648 176.300 0.191 0.000 1.119 219 M CA 0.670 56.060 55.300 0.150 0.000 1.079 219 M CB -1.196 31.460 32.600 0.093 0.000 1.472 219 M HN 0.506 nan 8.290 nan 0.000 0.501 220 K N 1.913 122.482 120.400 0.281 0.000 2.276 220 K HA 0.161 3.393 4.320 -1.814 0.000 0.285 220 K C -1.552 175.178 176.600 0.218 0.000 1.062 220 K CA -1.337 55.088 56.287 0.230 0.000 0.918 220 K CB 1.045 33.709 32.500 0.274 0.000 1.055 220 K HN -0.051 nan 8.250 nan 0.000 0.477 221 P HA -0.087 nan 4.420 nan 0.000 0.237 221 P C -0.008 177.325 177.300 0.055 0.000 1.178 221 P CA 0.890 64.063 63.100 0.122 0.000 0.766 221 P CB 0.427 32.178 31.700 0.085 0.000 0.876 222 E N -0.575 119.576 120.200 -0.082 0.000 2.347 222 E HA 0.015 3.277 4.350 -1.814 0.000 0.196 222 E C 0.308 176.717 176.600 -0.319 0.000 1.008 222 E CA 0.460 56.720 56.400 -0.234 0.000 0.852 222 E CB -0.596 28.865 29.700 -0.398 0.000 0.783 222 E HN 0.363 nan 8.360 nan 0.000 0.505 223 F N 0.551 120.519 119.950 0.031 0.000 2.394 223 F HA 0.297 3.736 4.527 -1.814 0.000 0.340 223 F C 0.348 176.096 175.800 -0.087 0.000 1.105 223 F CA -1.090 56.865 58.000 -0.076 0.000 1.124 223 F CB 0.767 39.742 39.000 -0.043 0.000 1.145 223 F HN -0.229 nan 8.300 nan 0.000 0.505 224 L N 3.353 124.595 121.223 0.032 0.000 2.375 224 L HA 0.345 3.597 4.340 -1.814 0.000 0.271 224 L C -0.780 176.035 176.870 -0.091 0.000 1.107 224 L CA -0.585 54.260 54.840 0.008 0.000 0.806 224 L CB 0.558 42.581 42.059 -0.060 0.000 1.146 224 L HN 0.552 nan 8.230 nan 0.000 0.447 225 H N 2.610 121.789 119.070 0.183 0.000 2.551 225 H HA 0.534 4.002 4.556 -1.813 0.000 0.321 225 H C -1.051 174.343 175.328 0.111 0.000 1.028 225 H CA -0.488 55.672 56.048 0.187 0.000 1.215 225 H CB 1.277 31.146 29.762 0.178 0.000 1.414 225 H HN 0.242 nan 8.280 nan 0.000 0.480 226 L N 3.087 124.409 121.223 0.166 0.000 2.322 226 L HA 0.448 3.700 4.340 -1.814 0.000 0.281 226 L C 0.071 177.025 176.870 0.139 0.000 1.014 226 L CA -0.228 54.683 54.840 0.119 0.000 0.815 226 L CB 1.813 43.910 42.059 0.063 0.000 1.247 226 L HN 0.621 nan 8.230 nan 0.000 0.421 227 T N 4.592 119.222 114.554 0.125 0.000 2.815 227 T HA 0.538 3.799 4.350 -1.814 0.000 0.289 227 T C -2.568 172.191 174.700 0.098 0.000 1.000 227 T CA -1.066 61.102 62.100 0.113 0.000 0.958 227 T CB 1.819 70.754 68.868 0.110 0.000 0.944 227 T HN 0.318 nan 8.240 nan 0.000 0.442 228 P HA 0.516 nan 4.420 nan 0.000 0.287 228 P C 0.398 177.753 177.300 0.091 0.000 1.296 228 P CA -0.265 62.885 63.100 0.083 0.000 0.811 228 P CB 0.715 32.456 31.700 0.070 0.000 1.211 229 G N -1.775 107.096 108.800 0.119 0.000 2.291 229 G HA2 -0.080 2.792 3.960 -1.814 0.000 0.271 229 G HA3 -0.080 2.792 3.960 -1.814 0.000 0.271 229 G C -0.559 174.525 174.900 0.308 0.000 1.099 229 G CA -0.213 44.966 45.100 0.131 0.000 0.919 229 G HN 0.474 nan 8.290 nan 0.000 0.496 230 V N 0.198 120.309 119.914 0.329 0.000 2.487 230 V HA 0.764 3.796 4.120 -1.814 0.000 0.298 230 V C 0.154 176.292 176.094 0.074 0.000 1.028 230 V CA -0.515 61.913 62.300 0.215 0.000 0.860 230 V CB 1.891 33.787 31.823 0.121 0.000 0.991 230 V HN 0.526 nan 8.190 nan 0.000 0.427 231 Q N 2.201 122.048 119.800 0.079 0.000 2.418 231 Q HA 0.506 3.758 4.340 -1.814 0.000 0.282 231 Q C 0.347 176.435 176.000 0.148 0.000 1.044 231 Q CA -0.824 54.984 55.803 0.009 0.000 0.813 231 Q CB 2.961 31.420 28.738 -0.465 0.000 1.428 231 Q HN 0.593 nan 8.270 nan 0.000 0.402 232 L N 0.326 121.648 121.223 0.164 0.000 2.046 232 L HA -0.083 3.169 4.340 -1.814 0.000 0.208 232 L C 0.523 177.396 176.870 0.004 0.000 1.077 232 L CA 1.257 56.096 54.840 -0.001 0.000 0.747 232 L CB -0.051 41.907 42.059 -0.168 0.000 0.896 232 L HN 0.512 nan 8.230 nan 0.000 0.432 233 E N 0.272 120.471 120.200 -0.001 0.000 2.248 233 E HA 0.389 3.651 4.350 -1.814 0.000 0.272 233 E C -0.219 176.403 176.600 0.037 0.000 1.008 233 E CA -0.316 56.088 56.400 0.007 0.000 0.856 233 E CB 1.403 31.101 29.700 -0.004 0.000 1.120 233 E HN 0.088 nan 8.360 nan 0.000 0.397 234 A N 1.204 124.055 122.820 0.052 0.000 2.520 234 A HA 0.486 3.718 4.320 -1.814 0.000 0.235 234 A C 0.725 178.376 177.584 0.112 0.000 1.065 234 A CA 1.024 53.112 52.037 0.084 0.000 0.764 234 A CB 0.039 19.076 19.000 0.061 0.000 1.002 234 A HN 0.700 nan 8.150 nan 0.000 0.502 235 G N -0.618 108.287 108.800 0.175 0.000 2.356 235 G HA2 0.614 3.485 3.960 -1.814 0.000 0.266 235 G HA3 0.614 3.485 3.960 -1.814 0.000 0.266 235 G C -0.230 174.832 174.900 0.270 0.000 1.312 235 G CA 0.179 45.396 45.100 0.196 0.000 0.922 235 G HN 2.255 nan 8.290 nan 0.000 0.480 236 G N -0.979 107.973 108.800 0.253 0.000 2.570 236 G HA2 0.732 3.604 3.960 -1.814 0.000 0.310 236 G HA3 0.732 3.604 3.960 -1.814 0.000 0.310 236 G C -1.629 173.336 174.900 0.109 0.000 1.266 236 G CA 0.951 46.078 45.100 0.044 0.000 0.825 236 G HN 1.436 nan 8.290 nan 0.000 0.483 237 D N -2.077 118.315 120.400 -0.014 0.000 2.689 237 D HA 0.287 3.838 4.640 -1.814 0.000 0.255 237 D C 0.736 177.034 176.300 -0.002 0.000 1.113 237 D CA -0.566 53.451 54.000 0.028 0.000 1.115 237 D CB 0.387 41.208 40.800 0.034 0.000 1.334 237 D HN 0.317 nan 8.370 nan 0.000 0.621 238 N N -0.506 118.196 118.700 0.003 0.000 2.515 238 N HA -0.027 3.625 4.740 -1.814 0.000 0.185 238 N C 0.731 176.231 175.510 -0.016 0.000 1.109 238 N CA 0.358 53.405 53.050 -0.004 0.000 0.903 238 N CB 0.217 38.705 38.487 0.002 0.000 0.969 238 N HN 0.401 nan 8.380 nan 0.000 0.450 239 L N -0.278 120.929 121.223 -0.025 0.000 3.209 239 L HA 0.402 3.654 4.340 -1.814 0.000 0.279 239 L C 0.839 177.680 176.870 -0.048 0.000 1.301 239 L CA -0.176 54.645 54.840 -0.033 0.000 1.004 239 L CB 0.383 42.425 42.059 -0.029 0.000 1.402 239 L HN 0.243 nan 8.230 nan 0.000 0.577 240 G N -0.071 108.695 108.800 -0.056 0.000 2.176 240 G HA2 -0.333 2.538 3.960 -1.814 0.000 0.253 240 G HA3 -0.333 2.538 3.960 -1.814 0.000 0.253 240 G C 0.267 175.102 174.900 -0.109 0.000 0.979 240 G CA 0.138 45.196 45.100 -0.070 0.000 0.641 240 G HN 0.414 nan 8.290 nan 0.000 0.530 241 Q N 1.028 120.739 119.800 -0.149 0.000 2.332 241 Q HA 0.579 3.831 4.340 -1.814 0.000 0.263 241 Q C 0.210 175.993 176.000 -0.362 0.000 0.979 241 Q CA 0.553 56.193 55.803 -0.272 0.000 0.885 241 Q CB 0.347 28.881 28.738 -0.340 0.000 1.218 241 Q HN 0.566 nan 8.270 nan 0.000 0.405 242 Q N 3.057 122.622 119.800 -0.393 0.000 2.337 242 Q HA 0.357 3.608 4.340 -1.814 0.000 0.270 242 Q C -1.272 174.515 176.000 -0.354 0.000 1.043 242 Q CA -0.568 55.059 55.803 -0.294 0.000 0.794 242 Q CB 1.770 30.430 28.738 -0.130 0.000 1.281 242 Q HN 0.652 nan 8.270 nan 0.000 0.446 243 Y N 0.926 121.238 120.300 0.020 0.000 2.361 243 Y HA 0.406 3.866 4.550 -1.815 0.000 0.332 243 Y C 0.410 176.331 175.900 0.034 0.000 1.101 243 Y CA -0.675 57.443 58.100 0.030 0.000 1.137 243 Y CB 1.495 39.977 38.460 0.037 0.000 1.207 243 Y HN 0.501 nan 8.280 nan 0.000 0.463 244 N N 0.207 119.046 118.700 0.232 0.000 2.312 244 N HA 0.304 3.956 4.740 -1.814 0.000 0.296 244 N C -1.175 174.426 175.510 0.153 0.000 1.193 244 N CA -0.598 52.543 53.050 0.151 0.000 0.773 244 N CB 2.130 40.678 38.487 0.102 0.000 1.435 244 N HN 0.645 nan 8.380 nan 0.000 0.484 245 S N 0.073 115.842 115.700 0.115 0.000 2.617 245 S HA 0.318 3.699 4.470 -1.814 0.000 0.269 245 S C -1.821 172.849 174.600 0.117 0.000 1.292 245 S CA -0.864 57.403 58.200 0.111 0.000 1.010 245 S CB 1.703 64.945 63.200 0.071 0.000 0.944 245 S HN 0.275 nan 8.310 nan 0.000 0.536 246 P HA -0.189 nan 4.420 nan 0.000 0.216 246 P C 1.667 179.027 177.300 0.101 0.000 1.153 246 P CA 1.383 64.567 63.100 0.139 0.000 0.858 246 P CB -0.012 31.786 31.700 0.163 0.000 0.789 247 Q N -0.123 119.722 119.800 0.075 0.000 2.124 247 Q HA -0.254 2.998 4.340 -1.814 0.000 0.202 247 Q C 2.178 178.207 176.000 0.048 0.000 0.977 247 Q CA 1.680 57.515 55.803 0.053 0.000 0.850 247 Q CB -0.279 28.480 28.738 0.035 0.000 0.901 247 Q HN 0.088 nan 8.270 nan 0.000 0.429 248 E N -0.305 119.926 120.200 0.052 0.000 2.072 248 E HA -0.126 3.135 4.350 -1.814 0.000 0.191 248 E C 1.820 178.448 176.600 0.048 0.000 0.985 248 E CA 1.465 57.891 56.400 0.044 0.000 0.801 248 E CB -0.259 29.470 29.700 0.048 0.000 0.750 248 E HN 0.224 nan 8.360 nan 0.000 0.452 249 V N 0.517 120.471 119.914 0.067 0.000 2.283 249 V HA -0.153 2.878 4.120 -1.814 0.000 0.243 249 V C 2.208 178.345 176.094 0.070 0.000 1.039 249 V CA 1.405 63.747 62.300 0.071 0.000 1.016 249 V CB -0.293 31.585 31.823 0.092 0.000 0.650 249 V HN 0.334 nan 8.190 nan 0.000 0.449 250 I N 0.489 121.112 120.570 0.088 0.000 2.333 250 I HA -0.003 3.079 4.170 -1.814 0.000 0.246 250 I C 2.496 178.652 176.117 0.066 0.000 1.106 250 I CA 1.864 63.224 61.300 0.100 0.000 1.411 250 I CB -1.837 36.245 38.000 0.136 0.000 1.082 250 I HN 0.363 nan 8.210 nan 0.000 0.420 251 G N 0.361 109.189 108.800 0.047 0.000 2.408 251 G HA2 -0.161 2.710 3.960 -1.814 0.000 0.213 251 G HA3 -0.161 2.710 3.960 -1.814 0.000 0.213 251 G C 1.829 176.732 174.900 0.005 0.000 1.177 251 G CA 0.245 45.356 45.100 0.018 0.000 0.802 251 G HN 0.266 nan 8.290 nan 0.000 0.533 252 K N -0.035 120.371 120.400 0.011 0.000 2.202 252 K HA 0.148 3.380 4.320 -1.814 0.000 0.201 252 K C 2.414 179.011 176.600 -0.004 0.000 1.051 252 K CA -0.017 56.271 56.287 0.001 0.000 0.977 252 K CB 0.115 32.619 32.500 0.006 0.000 0.792 252 K HN 0.097 nan 8.250 nan 0.000 0.469 253 R N -0.819 119.683 120.500 0.003 0.000 2.300 253 R HA 0.105 3.357 4.340 -1.814 0.000 0.199 253 R C 0.731 177.010 176.300 -0.034 0.000 0.920 253 R CA 0.623 56.716 56.100 -0.012 0.000 1.046 253 R CB 0.696 30.996 30.300 0.000 0.000 0.984 253 R HN 0.416 nan 8.270 nan 0.000 0.493 254 G N 0.841 109.630 108.800 -0.018 0.000 2.141 254 G HA2 -0.273 2.599 3.960 -1.814 0.000 0.242 254 G HA3 -0.273 2.599 3.960 -1.814 0.000 0.242 254 G C 0.164 175.048 174.900 -0.027 0.000 0.982 254 G CA 0.217 45.297 45.100 -0.032 0.000 0.662 254 G HN 0.293 nan 8.290 nan 0.000 0.527 255 S N -0.309 115.405 115.700 0.024 0.000 2.608 255 S HA 0.432 3.813 4.470 -1.814 0.000 0.261 255 S C 1.085 175.798 174.600 0.188 0.000 1.314 255 S CA 0.133 58.393 58.200 0.100 0.000 0.992 255 S CB 0.760 64.032 63.200 0.119 0.000 0.935 255 S HN 0.291 nan 8.310 nan 0.000 0.564 256 D N 0.152 120.703 120.400 0.252 0.000 2.394 256 D HA 0.288 3.840 4.640 -1.814 0.000 0.226 256 D C 0.129 176.539 176.300 0.184 0.000 0.990 256 D CA 0.802 54.980 54.000 0.297 0.000 0.902 256 D CB 0.394 41.374 40.800 0.299 0.000 1.038 256 D HN 0.315 nan 8.370 nan 0.000 0.499 257 I N 1.533 122.178 120.570 0.125 0.000 2.647 257 I HA 0.292 3.374 4.170 -1.814 0.000 0.295 257 I C -0.577 175.597 176.117 0.096 0.000 1.078 257 I CA -1.093 60.248 61.300 0.070 0.000 1.048 257 I CB 2.920 40.924 38.000 0.007 0.000 1.239 257 I HN -0.192 nan 8.210 nan 0.000 0.421 258 I N 3.698 124.325 120.570 0.094 0.000 2.392 258 I HA 0.592 3.674 4.170 -1.814 0.000 0.295 258 I C -0.830 175.316 176.117 0.049 0.000 0.985 258 I CA -0.568 60.784 61.300 0.086 0.000 1.221 258 I CB 1.534 39.598 38.000 0.108 0.000 1.366 258 I HN 0.361 nan 8.210 nan 0.000 0.467 259 I N 6.304 126.899 120.570 0.042 0.000 2.339 259 I HA 0.479 3.561 4.170 -1.814 0.000 0.290 259 I C -0.691 175.402 176.117 -0.040 0.000 0.994 259 I CA -0.848 60.459 61.300 0.011 0.000 1.191 259 I CB 1.769 39.799 38.000 0.049 0.000 1.343 259 I HN 0.372 nan 8.210 nan 0.000 0.458 260 V N 5.438 125.280 119.914 -0.119 0.000 2.623 260 V HA 0.513 3.545 4.120 -1.814 0.000 0.304 260 V C 0.522 176.502 176.094 -0.189 0.000 1.054 260 V CA -0.355 61.808 62.300 -0.228 0.000 0.882 260 V CB 1.444 32.952 31.823 -0.525 0.000 1.002 260 V HN 0.954 nan 8.190 nan 0.000 0.424 261 G N 3.214 111.938 108.800 -0.127 0.000 2.543 261 G HA2 0.095 2.966 3.960 -1.814 0.000 0.221 261 G HA3 0.095 2.966 3.960 -1.814 0.000 0.221 261 G C 1.091 175.933 174.900 -0.095 0.000 1.902 261 G CA -0.082 44.968 45.100 -0.083 0.000 0.838 261 G HN 0.556 nan 8.290 nan 0.000 0.650 262 R N 0.410 120.877 120.500 -0.054 0.000 2.120 262 R HA 0.005 3.257 4.340 -1.814 0.000 0.234 262 R C 2.669 178.917 176.300 -0.087 0.000 1.123 262 R CA 0.966 57.037 56.100 -0.047 0.000 0.975 262 R CB -0.530 29.772 30.300 0.004 0.000 0.866 262 R HN 0.395 nan 8.270 nan 0.000 0.446 263 G N 0.848 109.547 108.800 -0.168 0.000 2.507 263 G HA2 -0.257 2.615 3.960 -1.814 0.000 0.221 263 G HA3 -0.257 2.615 3.960 -1.814 0.000 0.221 263 G C 1.316 176.205 174.900 -0.019 0.000 1.119 263 G CA 1.048 46.069 45.100 -0.132 0.000 0.751 263 G HN 0.248 nan 8.290 nan 0.000 0.574 264 I N -0.159 120.347 120.570 -0.106 0.000 3.136 264 I HA 0.123 3.204 4.170 -1.814 0.000 0.262 264 I C 2.296 178.395 176.117 -0.030 0.000 1.132 264 I CA -0.166 61.112 61.300 -0.036 0.000 1.450 264 I CB -0.003 37.945 38.000 -0.087 0.000 1.315 264 I HN -0.046 nan 8.210 nan 0.000 0.460 265 I N 0.660 121.200 120.570 -0.051 0.000 2.264 265 I HA -0.215 2.867 4.170 -1.814 0.000 0.248 265 I C 2.265 178.370 176.117 -0.020 0.000 1.111 265 I CA 1.590 62.869 61.300 -0.036 0.000 1.382 265 I CB -1.185 36.792 38.000 -0.038 0.000 1.060 265 I HN 0.140 nan 8.210 nan 0.000 0.418 266 S N 0.471 116.160 115.700 -0.018 0.000 2.562 266 S HA 0.237 3.619 4.470 -1.814 0.000 0.221 266 S C 1.137 175.735 174.600 -0.003 0.000 0.975 266 S CA 0.070 58.265 58.200 -0.008 0.000 0.918 266 S CB -0.150 63.045 63.200 -0.007 0.000 0.772 266 S HN 0.450 nan 8.310 nan 0.000 0.531 267 A N 1.013 123.835 122.820 0.002 0.000 2.386 267 A HA 0.695 3.927 4.320 -1.814 0.000 0.248 267 A C 1.502 179.087 177.584 0.002 0.000 1.082 267 A CA 0.223 52.265 52.037 0.008 0.000 0.789 267 A CB 0.027 19.041 19.000 0.024 0.000 1.025 267 A HN 0.321 nan 8.150 nan 0.000 0.490 268 A N 0.593 123.414 122.820 0.002 0.000 1.855 268 A HA -0.001 3.230 4.320 -1.814 0.000 0.215 268 A C 1.017 178.599 177.584 -0.002 0.000 1.191 268 A CA 1.831 53.867 52.037 -0.001 0.000 0.613 268 A CB -0.323 18.676 19.000 -0.001 0.000 0.829 268 A HN 0.774 nan 8.150 nan 0.000 0.442 269 D N -1.201 119.199 120.400 -0.000 0.000 2.485 269 D HA 0.414 3.966 4.640 -1.814 0.000 0.221 269 D C 0.882 177.183 176.300 0.002 0.000 1.112 269 D CA -0.341 53.658 54.000 -0.002 0.000 0.911 269 D CB 0.634 41.432 40.800 -0.003 0.000 1.019 269 D HN 0.058 nan 8.370 nan 0.000 0.516 270 R N 1.980 122.478 120.500 -0.004 0.000 2.148 270 R HA -0.033 3.218 4.340 -1.814 0.000 0.227 270 R C 1.721 178.017 176.300 -0.007 0.000 1.103 270 R CA 0.453 56.550 56.100 -0.005 0.000 0.983 270 R CB -0.174 30.113 30.300 -0.021 0.000 0.874 270 R HN 0.373 nan 8.270 nan 0.000 0.451 271 L N 0.996 122.210 121.223 -0.014 0.000 2.027 271 L HA -0.102 3.150 4.340 -1.814 0.000 0.206 271 L C 2.009 178.876 176.870 -0.005 0.000 1.074 271 L CA 1.915 56.743 54.840 -0.019 0.000 0.745 271 L CB -0.694 41.350 42.059 -0.025 0.000 0.898 271 L HN 0.241 nan 8.230 nan 0.000 0.433 272 E N -0.721 119.478 120.200 -0.001 0.000 2.077 272 E HA -0.219 3.043 4.350 -1.814 0.000 0.193 272 E C 2.070 178.679 176.600 0.015 0.000 0.989 272 E CA 1.137 57.537 56.400 0.001 0.000 0.800 272 E CB -0.113 29.584 29.700 -0.004 0.000 0.746 272 E HN 0.575 nan 8.360 nan 0.000 0.452 273 A N 1.391 124.233 122.820 0.037 0.000 1.883 273 A HA -0.156 3.076 4.320 -1.814 0.000 0.217 273 A C 2.447 180.138 177.584 0.179 0.000 1.186 273 A CA 2.034 54.130 52.037 0.098 0.000 0.624 273 A CB -0.962 18.110 19.000 0.120 0.000 0.822 273 A HN 0.430 nan 8.150 nan 0.000 0.444 274 A N -0.594 122.293 122.820 0.111 0.000 1.908 274 A HA -0.201 3.031 4.320 -1.814 0.000 0.218 274 A C 1.979 179.619 177.584 0.093 0.000 1.181 274 A CA 1.853 53.949 52.037 0.099 0.000 0.627 274 A CB -0.494 18.511 19.000 0.007 0.000 0.818 274 A HN 0.487 nan 8.150 nan 0.000 0.445 275 E N -0.646 119.579 120.200 0.043 0.000 2.077 275 E HA -0.172 3.089 4.350 -1.814 0.000 0.193 275 E C 2.159 178.773 176.600 0.024 0.000 0.989 275 E CA 1.133 57.547 56.400 0.024 0.000 0.800 275 E CB -0.400 29.301 29.700 0.002 0.000 0.746 275 E HN 0.534 nan 8.360 nan 0.000 0.452 276 M N -0.224 119.371 119.600 -0.007 0.000 2.082 276 M HA -0.203 3.189 4.480 -1.814 0.000 0.258 276 M C 2.334 178.567 176.300 -0.112 0.000 1.071 276 M CA 1.572 56.814 55.300 -0.097 0.000 1.103 276 M CB -1.509 30.968 32.600 -0.205 0.000 1.307 276 M HN 0.163 nan 8.290 nan 0.000 0.409 277 Y N -0.156 120.153 120.300 0.015 0.000 2.181 277 Y HA -0.215 3.248 4.550 -1.811 0.000 0.288 277 Y C 2.775 178.711 175.900 0.059 0.000 1.146 277 Y CA 1.906 60.023 58.100 0.028 0.000 1.164 277 Y CB -0.589 37.877 38.460 0.010 0.000 0.982 277 Y HN 0.257 nan 8.280 nan 0.000 0.515 278 R N 0.967 121.579 120.500 0.186 0.000 2.083 278 R HA -0.212 3.040 4.340 -1.814 0.000 0.237 278 R C 1.955 178.370 176.300 0.192 0.000 1.137 278 R CA 2.052 58.245 56.100 0.156 0.000 0.951 278 R CB -0.178 30.168 30.300 0.077 0.000 0.851 278 R HN 0.266 nan 8.270 nan 0.000 0.434 279 K N -0.280 120.202 120.400 0.135 0.000 2.148 279 K HA -0.034 3.198 4.320 -1.814 0.000 0.204 279 K C 2.078 178.781 176.600 0.171 0.000 1.050 279 K CA 1.141 57.523 56.287 0.158 0.000 0.942 279 K CB -0.052 32.499 32.500 0.085 0.000 0.724 279 K HN 0.252 nan 8.250 nan 0.000 0.446 280 A N 1.474 124.360 122.820 0.111 0.000 1.898 280 A HA -0.098 3.134 4.320 -1.814 0.000 0.216 280 A C 2.356 180.034 177.584 0.158 0.000 1.181 280 A CA 1.835 53.929 52.037 0.095 0.000 0.620 280 A CB -0.652 18.364 19.000 0.027 0.000 0.819 280 A HN 0.316 nan 8.150 nan 0.000 0.442 281 A N -1.614 121.334 122.820 0.213 0.000 1.897 281 A HA -0.124 3.107 4.320 -1.814 0.000 0.215 281 A C 2.120 179.890 177.584 0.310 0.000 1.181 281 A CA 1.162 53.344 52.037 0.241 0.000 0.620 281 A CB -0.853 18.294 19.000 0.245 0.000 0.821 281 A HN 0.823 nan 8.150 nan 0.000 0.443 282 W N 1.011 122.418 121.300 0.178 0.000 2.355 282 W HA -0.145 3.427 4.660 -1.815 0.000 0.309 282 W C 1.607 178.275 176.519 0.248 0.000 1.206 282 W CA 1.898 59.391 57.345 0.247 0.000 1.284 282 W CB 0.020 29.593 29.460 0.189 0.000 1.145 282 W HN 0.393 nan 8.180 nan 0.000 0.502 283 E N 0.125 120.455 120.200 0.216 0.000 2.216 283 E HA -0.090 3.172 4.350 -1.814 0.000 0.192 283 E C 2.212 178.808 176.600 -0.007 0.000 0.988 283 E CA 1.045 57.488 56.400 0.072 0.000 0.834 283 E CB -0.607 29.160 29.700 0.111 0.000 0.772 283 E HN 0.279 nan 8.360 nan 0.000 0.479 284 A N 0.920 123.767 122.820 0.045 0.000 1.930 284 A HA -0.204 3.028 4.320 -1.814 0.000 0.217 284 A C 2.121 179.697 177.584 -0.013 0.000 1.175 284 A CA 1.375 53.428 52.037 0.026 0.000 0.627 284 A CB -0.736 18.309 19.000 0.075 0.000 0.815 284 A HN 0.354 nan 8.150 nan 0.000 0.443 285 Y N 0.727 120.934 120.300 -0.156 0.000 2.114 285 Y HA -0.155 3.307 4.550 -1.813 0.000 0.284 285 Y C 1.874 177.545 175.900 -0.382 0.000 1.143 285 Y CA 1.814 59.744 58.100 -0.283 0.000 1.135 285 Y CB -0.537 37.695 38.460 -0.380 0.000 0.980 285 Y HN 0.186 nan 8.280 nan 0.000 0.499 286 L N -0.597 120.170 121.223 -0.760 0.000 2.079 286 L HA -0.240 3.011 4.340 -1.814 0.000 0.210 286 L C 2.571 179.178 176.870 -0.439 0.000 1.081 286 L CA 1.663 56.056 54.840 -0.745 0.000 0.752 286 L CB -0.803 40.981 42.059 -0.458 0.000 0.896 286 L HN 0.187 nan 8.230 nan 0.000 0.433 287 S N -0.886 114.649 115.700 -0.274 0.000 2.406 287 S HA -0.128 3.254 4.470 -1.814 0.000 0.228 287 S C 2.073 176.569 174.600 -0.173 0.000 1.020 287 S CA 0.866 58.961 58.200 -0.175 0.000 0.965 287 S CB -0.150 62.990 63.200 -0.101 0.000 0.798 287 S HN 0.314 nan 8.310 nan 0.000 0.488 288 R N 0.173 120.553 120.500 -0.200 0.000 2.153 288 R HA 0.069 3.321 4.340 -1.814 0.000 0.218 288 R C 2.039 178.216 176.300 -0.206 0.000 1.072 288 R CA 0.655 56.658 56.100 -0.161 0.000 0.990 288 R CB -0.154 30.077 30.300 -0.116 0.000 0.889 288 R HN 0.277 nan 8.270 nan 0.000 0.452 289 L N -0.542 120.482 121.223 -0.332 0.000 2.068 289 L HA 0.199 3.451 4.340 -1.814 0.000 0.204 289 L C 0.931 177.663 176.870 -0.231 0.000 1.076 289 L CA 1.693 56.325 54.840 -0.348 0.000 0.753 289 L CB -0.119 41.577 42.059 -0.606 0.000 0.910 289 L HN 0.188 nan 8.230 nan 0.000 0.439 290 G N 0.000 108.671 108.800 -0.215 0.000 5.446 290 G HA2 0.000 2.872 3.960 -1.814 0.000 0.244 290 G HA3 0.000 2.872 3.960 -1.814 0.000 0.244 290 G CA 0.000 45.013 45.100 -0.145 0.000 0.502 290 G HN 0.000 nan 8.290 nan 0.000 0.925