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 2giz_1_A DATA FIRST_RESID 6 DATA SEQUENCE SESTRRKKKQ KEIVDLHNSL RRRVSPTASN MLKMEWYPEA ASNAERWANT DATA SEQUENCE cSLNHSPDNL RVLEGIQcGE SIYMSSNART WTEIIHLWHD EYKNFVYGVG DATA SEQUENCE ANPPGSVTGH YTQIVWYQTY RAGcAVSYcP SSAWSYFYVc QYcPSGNFQG DATA SEQUENCE KTATPYKLGP PcGDcPSAcD NGLcTNPcTI YNKLTNcDSL LKQSScQDDW DATA SEQUENCE IKSNcPAScF cRNKII 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 6 S HA 0.000 nan 4.470 nan 0.000 0.327 6 S C 0.000 174.652 174.600 0.087 0.000 1.055 6 S CA 0.000 58.224 58.200 0.040 0.000 1.107 6 S CB 0.000 63.220 63.200 0.033 0.000 0.593 7 E N 1.242 121.519 120.200 0.129 0.000 2.444 7 E HA 0.169 4.546 4.350 0.046 0.000 0.191 7 E C 0.518 177.343 176.600 0.374 0.000 1.041 7 E CA 0.083 56.650 56.400 0.278 0.000 0.883 7 E CB 0.610 30.438 29.700 0.213 0.000 1.024 7 E HN 0.555 nan 8.360 nan 0.000 0.470 8 S N 1.435 117.259 115.700 0.207 0.000 2.537 8 S HA 0.005 4.502 4.470 0.046 0.000 0.286 8 S C 1.339 176.016 174.600 0.128 0.000 1.299 8 S CA 0.152 58.460 58.200 0.181 0.000 1.067 8 S CB 0.562 63.820 63.200 0.096 0.000 0.864 8 S HN 0.281 nan 8.310 nan 0.000 0.494 9 T N 2.840 117.472 114.554 0.129 0.000 3.194 9 T HA 0.186 4.563 4.350 0.046 0.000 0.251 9 T C 1.218 175.876 174.700 -0.071 0.000 1.132 9 T CA 0.025 62.099 62.100 -0.042 0.000 1.028 9 T CB -0.205 68.684 68.868 0.035 0.000 0.976 9 T HN 0.689 nan 8.240 nan 0.000 0.535 10 R N 0.396 120.891 120.500 -0.008 0.000 2.297 10 R HA 0.217 4.585 4.340 0.046 0.000 0.197 10 R C 0.638 176.893 176.300 -0.076 0.000 0.943 10 R CA 0.074 56.163 56.100 -0.019 0.000 1.038 10 R CB 0.205 30.517 30.300 0.021 0.000 0.957 10 R HN 0.310 nan 8.270 nan 0.000 0.484 11 R N 0.830 121.270 120.500 -0.100 0.000 2.254 11 R HA 0.110 4.477 4.340 0.046 0.000 0.318 11 R C 0.552 176.729 176.300 -0.204 0.000 1.031 11 R CA -0.306 55.726 56.100 -0.113 0.000 0.905 11 R CB 1.160 31.419 30.300 -0.069 0.000 1.050 11 R HN -0.198 nan 8.270 nan 0.000 0.456 12 K N 1.932 122.217 120.400 -0.192 0.000 2.211 12 K HA -0.198 4.150 4.320 0.046 0.000 0.204 12 K C 1.764 178.223 176.600 -0.235 0.000 1.047 12 K CA 1.480 57.618 56.287 -0.249 0.000 0.935 12 K CB 0.021 32.420 32.500 -0.168 0.000 0.728 12 K HN 0.390 nan 8.250 nan 0.000 0.452 13 K N 0.540 120.845 120.400 -0.159 0.000 2.057 13 K HA -0.204 4.144 4.320 0.046 0.000 0.207 13 K C 1.920 178.431 176.600 -0.148 0.000 1.049 13 K CA 1.514 57.728 56.287 -0.123 0.000 0.931 13 K CB -0.001 32.455 32.500 -0.074 0.000 0.714 13 K HN -0.154 nan 8.250 nan 0.000 0.440 14 K N 1.099 121.393 120.400 -0.177 0.000 2.097 14 K HA -0.094 4.253 4.320 0.046 0.000 0.205 14 K C 1.961 178.347 176.600 -0.357 0.000 1.050 14 K CA 1.520 57.691 56.287 -0.194 0.000 0.938 14 K CB -0.028 32.380 32.500 -0.152 0.000 0.718 14 K HN 0.266 nan 8.250 nan 0.000 0.442 15 Q N 0.106 119.560 119.800 -0.576 0.000 2.061 15 Q HA -0.200 4.168 4.340 0.046 0.000 0.204 15 Q C 2.060 177.788 176.000 -0.454 0.000 0.984 15 Q CA 1.965 57.186 55.803 -0.970 0.000 0.846 15 Q CB -0.218 27.666 28.738 -1.422 0.000 0.902 15 Q HN 0.280 nan 8.270 nan 0.000 0.421 16 K N 1.041 121.265 120.400 -0.293 0.000 2.057 16 K HA -0.204 4.143 4.320 0.046 0.000 0.207 16 K C 1.736 178.297 176.600 -0.065 0.000 1.049 16 K CA 1.477 57.686 56.287 -0.131 0.000 0.931 16 K CB 0.107 32.546 32.500 -0.101 0.000 0.714 16 K HN 0.199 nan 8.250 nan 0.000 0.440 17 E N 0.523 120.677 120.200 -0.077 0.000 2.051 17 E HA -0.190 4.187 4.350 0.046 0.000 0.192 17 E C 2.096 178.711 176.600 0.025 0.000 0.991 17 E CA 1.497 57.887 56.400 -0.017 0.000 0.799 17 E CB -0.132 29.564 29.700 -0.007 0.000 0.748 17 E HN 0.348 nan 8.360 nan 0.000 0.449 18 I N 0.685 121.251 120.570 -0.006 0.000 2.179 18 I HA -0.267 3.931 4.170 0.046 0.000 0.242 18 I C 2.363 178.626 176.117 0.244 0.000 1.088 18 I CA 0.867 62.229 61.300 0.103 0.000 1.357 18 I CB -0.201 37.793 38.000 -0.010 0.000 1.051 18 I HN 0.000 nan 8.210 nan 0.000 0.409 19 V N 0.661 120.671 119.914 0.160 0.000 2.307 19 V HA -0.284 3.864 4.120 0.046 0.000 0.245 19 V C 2.082 178.271 176.094 0.159 0.000 1.045 19 V CA 2.003 64.405 62.300 0.169 0.000 1.024 19 V CB -0.670 31.242 31.823 0.149 0.000 0.651 19 V HN 0.381 nan 8.190 nan 0.000 0.449 20 D N -0.037 120.422 120.400 0.099 0.000 2.123 20 D HA -0.165 4.502 4.640 0.046 0.000 0.196 20 D C 1.932 178.277 176.300 0.076 0.000 0.992 20 D CA 1.205 55.248 54.000 0.073 0.000 0.833 20 D CB -0.336 40.488 40.800 0.040 0.000 0.954 20 D HN 0.330 nan 8.370 nan 0.000 0.455 21 L N 0.327 121.598 121.223 0.080 0.000 2.056 21 L HA -0.134 4.233 4.340 0.046 0.000 0.207 21 L C 1.956 178.828 176.870 0.003 0.000 1.078 21 L CA 1.884 56.731 54.840 0.013 0.000 0.749 21 L CB -0.811 41.229 42.059 -0.032 0.000 0.901 21 L HN 0.030 nan 8.230 nan 0.000 0.433 22 H N -0.305 118.795 119.070 0.048 0.000 2.319 22 H HA -0.114 4.471 4.556 0.047 0.000 0.299 22 H C 2.097 177.460 175.328 0.058 0.000 1.092 22 H CA 2.041 58.141 56.048 0.087 0.000 1.302 22 H CB -0.111 29.743 29.762 0.153 0.000 1.373 22 H HN 0.372 nan 8.280 nan 0.000 0.497 23 N N -0.497 118.312 118.700 0.182 0.000 2.244 23 N HA -0.130 4.637 4.740 0.046 0.000 0.183 23 N C 2.041 177.580 175.510 0.049 0.000 1.016 23 N CA 1.058 54.172 53.050 0.107 0.000 0.866 23 N CB -0.305 38.237 38.487 0.092 0.000 0.980 23 N HN 0.215 nan 8.380 nan 0.000 0.430 24 S N 0.638 116.354 115.700 0.027 0.000 2.368 24 S HA 0.065 4.563 4.470 0.046 0.000 0.224 24 S C 1.985 176.564 174.600 -0.036 0.000 1.029 24 S CA 0.561 58.758 58.200 -0.005 0.000 0.988 24 S CB -0.110 63.083 63.200 -0.010 0.000 0.838 24 S HN 0.209 nan 8.310 nan 0.000 0.462 25 L N 0.590 121.768 121.223 -0.075 0.000 2.093 25 L HA -0.023 4.344 4.340 0.046 0.000 0.208 25 L C 2.792 179.660 176.870 -0.003 0.000 1.085 25 L CA 1.166 55.930 54.840 -0.126 0.000 0.755 25 L CB -0.422 41.476 42.059 -0.269 0.000 0.904 25 L HN 0.238 nan 8.230 nan 0.000 0.435 26 R N -0.299 120.212 120.500 0.020 0.000 2.115 26 R HA -0.064 4.304 4.340 0.046 0.000 0.226 26 R C 2.378 178.655 176.300 -0.037 0.000 1.100 26 R CA 0.846 56.951 56.100 0.008 0.000 0.980 26 R CB -0.142 30.183 30.300 0.042 0.000 0.875 26 R HN 0.304 nan 8.270 nan 0.000 0.445 27 R N 0.171 120.659 120.500 -0.021 0.000 2.148 27 R HA 0.010 4.378 4.340 0.046 0.000 0.223 27 R C 1.560 177.837 176.300 -0.038 0.000 1.088 27 R CA 0.866 56.947 56.100 -0.032 0.000 0.985 27 R CB 0.079 30.370 30.300 -0.015 0.000 0.880 27 R HN 0.124 nan 8.270 nan 0.000 0.451 28 R N 1.048 121.532 120.500 -0.027 0.000 2.356 28 R HA 0.079 4.447 4.340 0.046 0.000 0.234 28 R C 0.368 176.668 176.300 -0.001 0.000 0.929 28 R CA -0.131 55.958 56.100 -0.018 0.000 1.084 28 R CB 0.314 30.601 30.300 -0.022 0.000 1.105 28 R HN 0.019 nan 8.270 nan 0.000 0.515 29 V N -1.029 118.878 119.914 -0.012 0.000 3.032 29 V HA 0.129 4.276 4.120 0.046 0.000 0.307 29 V C 0.291 176.408 176.094 0.038 0.000 1.097 29 V CA -0.316 62.002 62.300 0.032 0.000 1.191 29 V CB 1.462 33.204 31.823 -0.135 0.000 0.964 29 V HN 0.008 nan 8.190 nan 0.000 0.494 30 S N 4.024 119.809 115.700 0.142 0.000 2.668 30 S HA 0.638 5.135 4.470 0.046 0.000 0.277 30 S C -2.153 172.587 174.600 0.234 0.000 1.170 30 S CA -0.945 57.333 58.200 0.129 0.000 0.994 30 S CB 1.385 64.637 63.200 0.088 0.000 1.051 30 S HN 1.054 nan 8.310 nan 0.000 0.484 31 P HA 0.218 nan 4.420 nan 0.000 0.272 31 P C -0.011 177.332 177.300 0.072 0.000 1.240 31 P CA -0.250 62.887 63.100 0.063 0.000 0.791 31 P CB -0.043 31.616 31.700 -0.068 0.000 0.978 32 T N -2.225 112.327 114.554 -0.004 0.000 2.900 32 T HA 0.493 4.871 4.350 0.046 0.000 0.307 32 T C 0.144 174.799 174.700 -0.076 0.000 1.065 32 T CA -0.669 61.393 62.100 -0.062 0.000 1.105 32 T CB 0.309 69.145 68.868 -0.053 0.000 0.979 32 T HN 0.604 nan 8.240 nan 0.000 0.544 33 A N 1.503 124.197 122.820 -0.209 0.000 2.330 33 A HA 0.623 4.971 4.320 0.046 0.000 0.327 33 A C 1.048 178.567 177.584 -0.107 0.000 1.155 33 A CA -0.432 51.487 52.037 -0.197 0.000 0.803 33 A CB 1.302 19.967 19.000 -0.557 0.000 1.208 33 A HN 1.125 nan 8.150 nan 0.000 0.477 34 S N 0.665 116.327 115.700 -0.062 0.000 2.517 34 S HA -0.002 4.496 4.470 0.046 0.000 0.214 34 S C 0.478 175.035 174.600 -0.072 0.000 0.991 34 S CA 0.525 58.687 58.200 -0.064 0.000 0.906 34 S CB -0.182 62.983 63.200 -0.058 0.000 0.789 34 S HN 0.863 nan 8.310 nan 0.000 0.513 35 N N 0.241 118.888 118.700 -0.089 0.000 2.466 35 N HA 0.289 5.056 4.740 0.046 0.000 0.272 35 N C -0.610 174.924 175.510 0.040 0.000 1.455 35 N CA -0.446 52.562 53.050 -0.070 0.000 0.875 35 N CB -0.256 38.100 38.487 -0.219 0.000 1.372 35 N HN 0.263 nan 8.380 nan 0.000 0.492 36 M N 1.648 121.255 119.600 0.013 0.000 2.266 36 M HA 0.304 4.812 4.480 0.046 0.000 0.340 36 M C -0.616 175.726 176.300 0.070 0.000 1.486 36 M CA -0.318 55.014 55.300 0.053 0.000 1.209 36 M CB 0.102 32.670 32.600 -0.053 0.000 1.714 36 M HN 0.159 nan 8.290 nan 0.000 0.459 37 L N 4.422 125.717 121.223 0.120 0.000 2.461 37 L HA 0.167 4.535 4.340 0.046 0.000 0.272 37 L C 0.561 177.489 176.870 0.098 0.000 1.197 37 L CA -0.083 54.812 54.840 0.092 0.000 0.836 37 L CB 0.412 42.534 42.059 0.105 0.000 1.105 37 L HN 0.610 nan 8.230 nan 0.000 0.477 38 K N 3.467 123.914 120.400 0.078 0.000 2.298 38 K HA 0.324 4.671 4.320 0.046 0.000 0.280 38 K C -0.458 176.223 176.600 0.134 0.000 1.032 38 K CA -0.391 55.949 56.287 0.087 0.000 0.958 38 K CB 0.747 33.283 32.500 0.061 0.000 0.978 38 K HN 0.491 nan 8.250 nan 0.000 0.472 39 M N 3.291 122.970 119.600 0.131 0.000 2.291 39 M HA 0.177 4.685 4.480 0.046 0.000 0.324 39 M C -0.118 176.246 176.300 0.108 0.000 1.148 39 M CA -0.086 55.289 55.300 0.125 0.000 1.104 39 M CB 1.408 34.067 32.600 0.099 0.000 1.483 39 M HN 0.680 nan 8.290 nan 0.000 0.467 40 E N 0.823 121.070 120.200 0.079 0.000 2.408 40 E HA 0.279 4.656 4.350 0.046 0.000 0.275 40 E C -1.636 175.023 176.600 0.099 0.000 0.935 40 E CA -0.975 55.488 56.400 0.106 0.000 0.775 40 E CB 1.529 31.300 29.700 0.118 0.000 1.277 40 E HN 0.745 nan 8.360 nan 0.000 0.455 41 W N 2.795 124.078 121.300 -0.029 0.000 2.181 41 W HA 0.156 4.847 4.660 0.053 0.000 0.335 41 W C -1.431 175.114 176.519 0.043 0.000 1.310 41 W CA -0.056 57.266 57.345 -0.039 0.000 1.226 41 W CB 0.909 30.338 29.460 -0.050 0.000 1.155 41 W HN 0.599 nan 8.180 nan 0.000 0.565 42 Y N 8.839 128.720 120.300 -0.699 0.000 2.526 42 Y HA 0.274 4.871 4.550 0.077 0.000 0.328 42 Y C -1.864 173.694 175.900 -0.571 0.000 0.995 42 Y CA -3.312 54.499 58.100 -0.482 0.000 1.304 42 Y CB 0.845 39.032 38.460 -0.455 0.000 1.096 42 Y HN 0.175 nan 8.280 nan 0.000 0.499 43 P HA -0.222 nan 4.420 nan 0.000 0.217 43 P C 0.985 178.016 177.300 -0.448 0.000 1.158 43 P CA 2.087 65.047 63.100 -0.233 0.000 0.887 43 P CB 0.595 32.269 31.700 -0.042 0.000 0.792 44 E N -0.697 119.039 120.200 -0.773 0.000 2.085 44 E HA -0.155 4.223 4.350 0.046 0.000 0.194 44 E C 2.130 178.330 176.600 -0.667 0.000 0.994 44 E CA 1.649 57.601 56.400 -0.746 0.000 0.801 44 E CB -1.029 28.105 29.700 -0.943 0.000 0.743 44 E HN 0.192 nan 8.360 nan 0.000 0.453 45 A N 0.652 122.950 122.820 -0.869 0.000 1.929 45 A HA 0.062 4.410 4.320 0.046 0.000 0.216 45 A C 2.321 179.654 177.584 -0.419 0.000 1.176 45 A CA 1.424 53.158 52.037 -0.504 0.000 0.628 45 A CB -0.637 18.134 19.000 -0.382 0.000 0.816 45 A HN 0.276 nan 8.150 nan 0.000 0.444 46 A N -0.324 122.191 122.820 -0.509 0.000 1.902 46 A HA -0.076 4.271 4.320 0.046 0.000 0.217 46 A C 2.425 179.935 177.584 -0.123 0.000 1.181 46 A CA 2.091 53.938 52.037 -0.317 0.000 0.623 46 A CB -0.803 18.095 19.000 -0.171 0.000 0.818 46 A HN 0.439 nan 8.150 nan 0.000 0.443 47 S N -0.100 115.517 115.700 -0.138 0.000 2.383 47 S HA -0.141 4.357 4.470 0.046 0.000 0.227 47 S C 1.943 176.512 174.600 -0.052 0.000 1.026 47 S CA 1.387 59.546 58.200 -0.068 0.000 0.981 47 S CB -0.435 62.716 63.200 -0.083 0.000 0.818 47 S HN 0.730 nan 8.310 nan 0.000 0.472 48 N N 1.621 120.261 118.700 -0.100 0.000 2.188 48 N HA 0.033 4.801 4.740 0.046 0.000 0.184 48 N C 1.632 177.154 175.510 0.019 0.000 1.018 48 N CA 1.225 54.244 53.050 -0.051 0.000 0.858 48 N CB -0.359 38.064 38.487 -0.107 0.000 0.989 48 N HN 0.341 nan 8.380 nan 0.000 0.426 49 A N 0.314 123.122 122.820 -0.020 0.000 1.930 49 A HA -0.139 4.209 4.320 0.046 0.000 0.217 49 A C 2.090 179.730 177.584 0.092 0.000 1.175 49 A CA 1.531 53.595 52.037 0.044 0.000 0.627 49 A CB -0.665 18.322 19.000 -0.021 0.000 0.815 49 A HN 0.535 nan 8.150 nan 0.000 0.443 50 E N -0.233 120.005 120.200 0.063 0.000 2.072 50 E HA -0.196 4.181 4.350 0.046 0.000 0.191 50 E C 2.260 178.911 176.600 0.085 0.000 0.985 50 E CA 0.948 57.392 56.400 0.074 0.000 0.801 50 E CB -0.119 29.619 29.700 0.064 0.000 0.750 50 E HN 0.572 nan 8.360 nan 0.000 0.452 51 R N -0.078 120.480 120.500 0.097 0.000 2.083 51 R HA -0.162 4.206 4.340 0.046 0.000 0.237 51 R C 2.292 178.702 176.300 0.184 0.000 1.137 51 R CA 1.702 57.873 56.100 0.118 0.000 0.951 51 R CB -0.523 29.848 30.300 0.119 0.000 0.851 51 R HN 0.501 nan 8.270 nan 0.000 0.434 52 W N 0.961 122.279 121.300 0.030 0.000 2.379 52 W HA -0.145 4.545 4.660 0.050 0.000 0.307 52 W C 2.005 178.603 176.519 0.132 0.000 1.200 52 W CA 1.273 58.663 57.345 0.074 0.000 1.297 52 W CB -0.107 29.386 29.460 0.055 0.000 1.140 52 W HN 0.146 nan 8.180 nan 0.000 0.507 53 A N 1.095 123.923 122.820 0.013 0.000 1.908 53 A HA -0.273 4.075 4.320 0.046 0.000 0.218 53 A C 1.601 179.221 177.584 0.060 0.000 1.181 53 A CA 1.916 53.892 52.037 -0.101 0.000 0.627 53 A CB -1.184 17.735 19.000 -0.136 0.000 0.818 53 A HN 0.348 nan 8.150 nan 0.000 0.445 54 N N -0.082 118.629 118.700 0.019 0.000 2.520 54 N HA -0.100 4.668 4.740 0.046 0.000 0.185 54 N C 1.678 177.156 175.510 -0.052 0.000 1.068 54 N CA 1.648 54.702 53.050 0.007 0.000 0.911 54 N CB -0.502 37.998 38.487 0.021 0.000 0.961 54 N HN 0.754 nan 8.380 nan 0.000 0.446 55 T N -3.326 111.144 114.554 -0.141 0.000 3.067 55 T HA -0.014 4.363 4.350 0.046 0.000 0.261 55 T C 1.213 175.764 174.700 -0.249 0.000 1.110 55 T CA 0.273 62.233 62.100 -0.233 0.000 1.113 55 T CB -0.562 68.029 68.868 -0.461 0.000 0.917 55 T HN 0.242 nan 8.240 nan 0.000 0.499 56 c N 2.340 120.825 118.600 -0.191 0.000 4.356 56 c HA -0.191 4.407 4.570 0.046 0.000 0.296 56 c C 2.266 176.093 174.090 -0.438 0.000 1.424 56 c CA 0.537 56.712 56.329 -0.258 0.000 2.000 56 c CB -3.354 39.036 42.510 -0.200 0.000 1.262 56 c HN 0.892 nan 8.230 nan 0.000 0.789 57 S N -0.082 115.287 115.700 -0.551 0.000 2.402 57 S HA -0.003 4.494 4.470 0.046 0.000 0.229 57 S C 1.024 175.344 174.600 -0.468 0.000 1.021 57 S CA 1.295 59.218 58.200 -0.462 0.000 0.974 57 S CB -0.350 62.526 63.200 -0.540 0.000 0.800 57 S HN 1.178 nan 8.310 nan 0.000 0.484 58 L N 0.640 121.245 121.223 -1.031 0.000 3.865 58 L HA -0.208 4.159 4.340 0.046 0.000 0.408 58 L C -0.041 176.650 176.870 -0.299 0.000 1.209 58 L CA 0.489 54.748 54.840 -0.969 0.000 0.940 58 L CB -2.616 39.182 42.059 -0.436 0.000 1.971 58 L HN 0.601 nan 8.230 nan 0.000 0.899 59 N N -1.578 117.122 118.700 -0.000 0.000 2.934 59 N HA 0.411 5.178 4.740 0.046 0.000 0.253 59 N C -0.565 175.252 175.510 0.511 0.000 1.466 59 N CA -0.669 52.515 53.050 0.224 0.000 0.858 59 N CB 1.167 39.789 38.487 0.225 0.000 1.459 59 N HN 0.107 nan 8.380 nan 0.000 0.532 60 H N -0.270 119.042 119.070 0.403 0.000 2.615 60 H HA 0.280 4.864 4.556 0.046 0.000 0.363 60 H C 0.098 175.462 175.328 0.060 0.000 1.148 60 H CA 0.188 56.396 56.048 0.267 0.000 1.401 60 H CB 0.812 30.634 29.762 0.099 0.000 1.461 60 H HN 0.603 nan 8.280 nan 0.000 0.588 61 S N 2.743 118.217 115.700 -0.377 0.000 2.652 61 S HA 0.365 4.863 4.470 0.046 0.000 0.270 61 S C -2.583 171.733 174.600 -0.472 0.000 1.243 61 S CA -1.535 55.985 58.200 -1.134 0.000 0.999 61 S CB 1.275 63.379 63.200 -1.827 0.000 0.973 61 S HN 0.322 nan 8.310 nan 0.000 0.544 62 P HA 0.223 nan 4.420 nan 0.000 0.269 62 P C 0.091 177.274 177.300 -0.196 0.000 1.209 62 P CA -0.180 62.799 63.100 -0.202 0.000 0.776 62 P CB 0.359 31.973 31.700 -0.143 0.000 0.876 63 D N 1.701 122.018 120.400 -0.139 0.000 2.133 63 D HA -0.189 4.478 4.640 0.046 0.000 0.195 63 D C 1.428 177.661 176.300 -0.113 0.000 0.997 63 D CA 1.723 55.648 54.000 -0.125 0.000 0.840 63 D CB -0.721 40.024 40.800 -0.092 0.000 0.947 63 D HN 0.574 nan 8.370 nan 0.000 0.452 64 N N 0.252 118.896 118.700 -0.093 0.000 2.364 64 N HA -0.141 4.627 4.740 0.046 0.000 0.183 64 N C 1.572 177.031 175.510 -0.085 0.000 1.022 64 N CA 0.673 53.679 53.050 -0.073 0.000 0.883 64 N CB -0.459 37.999 38.487 -0.049 0.000 0.965 64 N HN 0.195 nan 8.380 nan 0.000 0.438 65 L N -0.892 120.257 121.223 -0.124 0.000 2.591 65 L HA 0.216 4.584 4.340 0.046 0.000 0.228 65 L C 1.031 177.818 176.870 -0.137 0.000 1.133 65 L CA 0.212 54.975 54.840 -0.128 0.000 0.880 65 L CB 0.033 41.977 42.059 -0.192 0.000 1.033 65 L HN 0.258 nan 8.230 nan 0.000 0.450 66 R N -0.799 119.617 120.500 -0.141 0.000 2.652 66 R HA 0.217 4.584 4.340 0.046 0.000 0.372 66 R C -0.424 175.807 176.300 -0.115 0.000 1.104 66 R CA -0.182 55.838 56.100 -0.134 0.000 1.072 66 R CB 1.054 31.264 30.300 -0.150 0.000 1.367 66 R HN -0.055 nan 8.270 nan 0.000 0.577 67 V N 2.970 122.823 119.914 -0.102 0.000 2.320 67 V HA 0.265 4.412 4.120 0.046 0.000 0.265 67 V C -0.114 175.923 176.094 -0.096 0.000 1.048 67 V CA -0.259 61.979 62.300 -0.103 0.000 0.865 67 V CB 0.992 32.765 31.823 -0.083 0.000 1.043 67 V HN 0.240 nan 8.190 nan 0.000 0.474 68 L N 4.451 125.613 121.223 -0.101 0.000 2.287 68 L HA 0.518 4.886 4.340 0.046 0.000 0.287 68 L C 0.764 177.596 176.870 -0.063 0.000 1.022 68 L CA -0.525 54.273 54.840 -0.069 0.000 0.814 68 L CB 1.107 43.144 42.059 -0.037 0.000 1.217 68 L HN 0.656 nan 8.230 nan 0.000 0.420 69 E N 2.768 122.944 120.200 -0.040 0.000 2.360 69 E HA -0.292 4.086 4.350 0.046 0.000 0.238 69 E C 1.094 177.629 176.600 -0.109 0.000 1.186 69 E CA 0.530 56.918 56.400 -0.021 0.000 0.719 69 E CB -1.097 28.630 29.700 0.045 0.000 1.236 69 E HN 1.198 nan 8.360 nan 0.000 0.386 70 G N -0.544 108.175 108.800 -0.136 0.000 2.205 70 G HA2 -0.326 3.661 3.960 0.046 0.000 0.261 70 G HA3 -0.326 3.661 3.960 0.046 0.000 0.261 70 G C 0.338 174.924 174.900 -0.524 0.000 0.980 70 G CA 0.377 45.353 45.100 -0.208 0.000 0.632 70 G HN 0.399 nan 8.290 nan 0.000 0.533 71 I N 1.026 121.269 120.570 -0.546 0.000 2.359 71 I HA 0.377 4.574 4.170 0.046 0.000 0.294 71 I C 0.526 176.485 176.117 -0.262 0.000 0.987 71 I CA -0.943 60.048 61.300 -0.514 0.000 1.225 71 I CB 1.668 39.362 38.000 -0.510 0.000 1.366 71 I HN 0.096 nan 8.210 nan 0.000 0.466 72 Q N 5.240 124.916 119.800 -0.207 0.000 2.286 72 Q HA 0.200 4.568 4.340 0.046 0.000 0.267 72 Q C -1.181 174.729 176.000 -0.149 0.000 1.028 72 Q CA 0.107 55.822 55.803 -0.148 0.000 0.901 72 Q CB 0.673 29.341 28.738 -0.117 0.000 1.183 72 Q HN 0.682 nan 8.270 nan 0.000 0.392 73 c N 3.317 121.837 118.600 -0.132 0.000 2.399 73 c HA 0.934 5.531 4.570 0.046 0.000 0.348 73 c C 0.938 174.961 174.090 -0.112 0.000 1.183 73 c CA -0.371 55.888 56.329 -0.117 0.000 2.023 73 c CB 1.073 43.526 42.510 -0.094 0.000 2.361 73 c HN 1.008 nan 8.230 nan 0.000 0.521 74 G N 0.159 108.909 108.800 -0.084 0.000 2.532 74 G HA2 0.635 4.622 3.960 0.046 0.000 0.291 74 G HA3 0.635 4.622 3.960 0.046 0.000 0.291 74 G C -1.239 173.674 174.900 0.023 0.000 1.349 74 G CA -0.086 44.961 45.100 -0.088 0.000 1.038 74 G HN 0.837 nan 8.290 nan 0.000 0.518 75 E N -1.507 118.715 120.200 0.036 0.000 2.378 75 E HA 0.473 4.851 4.350 0.046 0.000 0.283 75 E C -1.613 175.101 176.600 0.191 0.000 0.979 75 E CA -0.553 55.932 56.400 0.140 0.000 0.795 75 E CB 1.658 31.427 29.700 0.115 0.000 1.221 75 E HN 0.365 nan 8.360 nan 0.000 0.428 76 S N 3.506 119.315 115.700 0.180 0.000 2.521 76 S HA 0.651 5.149 4.470 0.046 0.000 0.295 76 S C -0.531 174.163 174.600 0.156 0.000 1.098 76 S CA -0.723 57.491 58.200 0.024 0.000 0.999 76 S CB 0.887 63.651 63.200 -0.726 0.000 1.034 76 S HN 0.493 nan 8.310 nan 0.000 0.483 77 I N 0.005 120.771 120.570 0.327 0.000 3.002 77 I HA 0.799 4.997 4.170 0.046 0.000 0.310 77 I C -1.755 174.771 176.117 0.683 0.000 1.087 77 I CA -1.050 60.541 61.300 0.485 0.000 1.017 77 I CB 2.017 40.187 38.000 0.284 0.000 1.226 77 I HN 0.641 nan 8.210 nan 0.000 0.443 78 Y N 4.069 124.645 120.300 0.460 0.000 2.519 78 Y HA 0.661 5.238 4.550 0.045 0.000 0.336 78 Y C -1.179 174.837 175.900 0.193 0.000 1.089 78 Y CA -0.953 57.258 58.100 0.185 0.000 1.025 78 Y CB 2.225 40.589 38.460 -0.160 0.000 1.318 78 Y HN 0.735 nan 8.280 nan 0.000 0.452 79 M N 3.128 122.504 119.600 -0.373 0.000 2.457 79 M HA 0.806 5.313 4.480 0.046 0.000 0.300 79 M C -1.502 174.541 176.300 -0.429 0.000 1.141 79 M CA -0.790 54.333 55.300 -0.294 0.000 0.901 79 M CB 2.256 34.396 32.600 -0.765 0.000 1.687 79 M HN 0.493 nan 8.290 nan 0.000 0.449 80 S N 0.185 115.979 115.700 0.156 0.000 2.564 80 S HA 0.526 5.024 4.470 0.046 0.000 0.274 80 S C 0.088 175.091 174.600 0.672 0.000 1.124 80 S CA -0.472 57.959 58.200 0.384 0.000 0.869 80 S CB 2.475 65.905 63.200 0.383 0.000 1.105 80 S HN 0.796 nan 8.310 nan 0.000 0.472 81 S N 2.007 118.088 115.700 0.635 0.000 2.395 81 S HA 0.178 4.675 4.470 0.046 0.000 0.225 81 S C 0.565 175.446 174.600 0.470 0.000 1.027 81 S CA 0.571 59.049 58.200 0.463 0.000 0.965 81 S CB -0.221 63.155 63.200 0.294 0.000 0.812 81 S HN 0.691 nan 8.310 nan 0.000 0.482 82 N N 0.301 119.228 118.700 0.377 0.000 2.402 82 N HA 0.552 5.320 4.740 0.046 0.000 0.294 82 N C -0.728 174.693 175.510 -0.149 0.000 1.203 82 N CA -0.430 52.751 53.050 0.218 0.000 0.838 82 N CB 1.373 39.918 38.487 0.098 0.000 1.306 82 N HN 0.155 nan 8.380 nan 0.000 0.510 83 A N 1.073 123.506 122.820 -0.645 0.000 2.477 83 A HA 0.351 4.699 4.320 0.046 0.000 0.246 83 A C 0.108 177.494 177.584 -0.329 0.000 1.078 83 A CA 0.044 51.555 52.037 -0.877 0.000 0.770 83 A CB 0.090 18.632 19.000 -0.763 0.000 1.011 83 A HN 0.444 nan 8.150 nan 0.000 0.494 84 R N 1.270 121.638 120.500 -0.221 0.000 2.807 84 R HA 0.541 4.909 4.340 0.046 0.000 0.276 84 R C -0.113 176.031 176.300 -0.261 0.000 0.979 84 R CA -0.400 55.551 56.100 -0.248 0.000 0.928 84 R CB 1.088 31.150 30.300 -0.397 0.000 1.191 84 R HN 0.835 nan 8.270 nan 0.000 0.471 85 T N -2.629 111.787 114.554 -0.229 0.000 2.899 85 T HA 0.144 4.522 4.350 0.046 0.000 0.295 85 T C 0.955 175.518 174.700 -0.228 0.000 1.033 85 T CA -0.564 61.451 62.100 -0.142 0.000 1.084 85 T CB 0.779 69.615 68.868 -0.053 0.000 0.979 85 T HN 0.620 nan 8.240 nan 0.000 0.532 86 W N 1.257 122.513 121.300 -0.074 0.000 2.374 86 W HA -0.047 4.642 4.660 0.049 0.000 0.288 86 W C 2.816 179.239 176.519 -0.160 0.000 1.218 86 W CA 1.206 58.484 57.345 -0.111 0.000 1.245 86 W CB -0.741 28.734 29.460 0.024 0.000 1.126 86 W HN 0.743 nan 8.180 nan 0.000 0.545 87 T N -0.421 114.208 114.554 0.124 0.000 2.746 87 T HA -0.259 4.119 4.350 0.046 0.000 0.267 87 T C 1.514 176.250 174.700 0.060 0.000 1.039 87 T CA 1.670 63.828 62.100 0.098 0.000 1.142 87 T CB -0.281 68.665 68.868 0.131 0.000 0.866 87 T HN 0.279 nan 8.240 nan 0.000 0.444 88 E N 0.349 120.501 120.200 -0.081 0.000 2.047 88 E HA -0.122 4.256 4.350 0.046 0.000 0.191 88 E C 2.120 178.499 176.600 -0.369 0.000 0.987 88 E CA 0.835 57.134 56.400 -0.169 0.000 0.799 88 E CB -0.019 29.536 29.700 -0.241 0.000 0.752 88 E HN 0.272 nan 8.360 nan 0.000 0.449 89 I N 1.363 121.550 120.570 -0.639 0.000 2.163 89 I HA -0.291 3.906 4.170 0.046 0.000 0.243 89 I C 2.485 178.038 176.117 -0.941 0.000 1.085 89 I CA 1.311 61.946 61.300 -1.108 0.000 1.347 89 I CB -0.989 36.153 38.000 -1.431 0.000 1.044 89 I HN 0.260 nan 8.210 nan 0.000 0.408 90 I N -0.291 120.001 120.570 -0.464 0.000 2.315 90 I HA -0.296 3.902 4.170 0.046 0.000 0.248 90 I C 2.601 178.677 176.117 -0.068 0.000 1.117 90 I CA 1.063 62.279 61.300 -0.139 0.000 1.404 90 I CB -0.545 37.425 38.000 -0.051 0.000 1.071 90 I HN 0.288 nan 8.210 nan 0.000 0.419 91 H N 0.481 119.516 119.070 -0.058 0.000 2.428 91 H HA -0.009 4.576 4.556 0.048 0.000 0.296 91 H C 2.382 177.756 175.328 0.076 0.000 1.062 91 H CA 1.188 57.268 56.048 0.054 0.000 1.350 91 H CB 0.044 29.808 29.762 0.003 0.000 1.403 91 H HN 0.328 nan 8.280 nan 0.000 0.533 92 L N -0.767 120.442 121.223 -0.023 0.000 2.141 92 L HA -0.191 4.177 4.340 0.046 0.000 0.209 92 L C 2.474 179.437 176.870 0.155 0.000 1.094 92 L CA 0.632 55.440 54.840 -0.054 0.000 0.763 92 L CB -0.273 41.550 42.059 -0.394 0.000 0.908 92 L HN 0.298 nan 8.230 nan 0.000 0.437 93 W N -0.485 120.857 121.300 0.071 0.000 2.407 93 W HA -0.153 4.538 4.660 0.051 0.000 0.305 93 W C 2.736 179.425 176.519 0.285 0.000 1.196 93 W CA 1.137 58.583 57.345 0.169 0.000 1.311 93 W CB -1.115 28.454 29.460 0.182 0.000 1.135 93 W HN 0.299 nan 8.180 nan 0.000 0.514 94 H N 0.589 119.930 119.070 0.451 0.000 2.423 94 H HA -0.119 4.463 4.556 0.044 0.000 0.297 94 H C 1.113 176.733 175.328 0.488 0.000 1.075 94 H CA 1.627 57.953 56.048 0.465 0.000 1.342 94 H CB -0.203 29.751 29.762 0.320 0.000 1.395 94 H HN -0.040 nan 8.280 nan 0.000 0.530 95 D N 0.993 121.618 120.400 0.375 0.000 2.315 95 D HA -0.137 4.531 4.640 0.046 0.000 0.211 95 D C 1.640 177.889 176.300 -0.086 0.000 0.977 95 D CA 0.709 54.816 54.000 0.178 0.000 0.894 95 D CB -0.245 40.636 40.800 0.136 0.000 0.910 95 D HN 0.640 nan 8.370 nan 0.000 0.490 96 E N -0.356 119.872 120.200 0.047 0.000 2.463 96 E HA -0.180 4.197 4.350 0.046 0.000 0.201 96 E C 1.690 178.177 176.600 -0.187 0.000 1.045 96 E CA 0.200 56.605 56.400 0.008 0.000 0.872 96 E CB -0.245 29.566 29.700 0.185 0.000 0.797 96 E HN 0.617 nan 8.360 nan 0.000 0.538 97 Y N 0.566 120.556 120.300 -0.515 0.000 2.333 97 Y HA -0.098 4.479 4.550 0.046 0.000 0.290 97 Y C 1.537 177.276 175.900 -0.268 0.000 1.144 97 Y CA 0.808 58.386 58.100 -0.871 0.000 1.228 97 Y CB -0.239 37.500 38.460 -1.202 0.000 0.985 97 Y HN -0.190 nan 8.280 nan 0.000 0.542 98 K N 0.680 120.510 120.400 -0.950 0.000 2.283 98 K HA -0.087 4.260 4.320 0.046 0.000 0.202 98 K C 0.388 176.858 176.600 -0.217 0.000 1.048 98 K CA 1.495 57.404 56.287 -0.630 0.000 0.948 98 K CB -0.288 31.846 32.500 -0.609 0.000 0.742 98 K HN 0.571 nan 8.250 nan 0.000 0.458 99 N N -0.233 118.395 118.700 -0.119 0.000 2.328 99 N HA 0.101 4.869 4.740 0.046 0.000 0.247 99 N C -1.225 174.357 175.510 0.119 0.000 1.165 99 N CA -0.347 52.703 53.050 -0.000 0.000 0.873 99 N CB 0.401 38.899 38.487 0.019 0.000 1.125 99 N HN -0.035 nan 8.380 nan 0.000 0.513 100 F N 0.831 120.745 119.950 -0.060 0.000 2.556 100 F HA 0.507 5.062 4.527 0.047 0.000 0.314 100 F C -1.267 174.562 175.800 0.049 0.000 1.106 100 F CA -0.878 57.130 58.000 0.012 0.000 0.911 100 F CB 1.362 40.387 39.000 0.040 0.000 1.190 100 F HN -0.330 nan 8.300 nan 0.000 0.448 101 V N 6.666 126.123 119.914 -0.761 0.000 2.483 101 V HA 0.191 4.339 4.120 0.046 0.000 0.297 101 V C -0.867 174.725 176.094 -0.837 0.000 1.027 101 V CA -0.963 61.034 62.300 -0.505 0.000 0.855 101 V CB 1.317 32.984 31.823 -0.260 0.000 0.995 101 V HN 0.731 nan 8.190 nan 0.000 0.424 102 Y N 4.232 124.240 120.300 -0.486 0.000 2.717 102 Y HA 0.360 4.934 4.550 0.041 0.000 0.330 102 Y C 1.398 177.163 175.900 -0.225 0.000 1.217 102 Y CA 1.878 59.822 58.100 -0.260 0.000 1.506 102 Y CB 0.716 39.182 38.460 0.011 0.000 1.268 102 Y HN 0.994 nan 8.280 nan 0.000 0.561 103 G N 2.929 111.313 108.800 -0.692 0.000 2.205 103 G HA2 -0.302 3.685 3.960 0.046 0.000 0.261 103 G HA3 -0.302 3.685 3.960 0.046 0.000 0.261 103 G C 0.365 175.123 174.900 -0.237 0.000 0.980 103 G CA 0.553 45.414 45.100 -0.398 0.000 0.632 103 G HN 0.723 nan 8.290 nan 0.000 0.533 104 V N -0.875 118.866 119.914 -0.288 0.000 3.029 104 V HA 0.695 4.842 4.120 0.046 0.000 0.230 104 V C 1.765 177.736 176.094 -0.206 0.000 1.254 104 V CA 1.988 64.165 62.300 -0.205 0.000 1.276 104 V CB 0.268 31.983 31.823 -0.181 0.000 1.080 104 V HN 2.070 nan 8.190 nan 0.000 0.495 105 G N 0.053 108.632 108.800 -0.367 0.000 2.295 105 G HA2 0.281 4.268 3.960 0.046 0.000 0.195 105 G HA3 0.281 4.268 3.960 0.046 0.000 0.195 105 G C -0.162 174.659 174.900 -0.132 0.000 1.269 105 G CA -0.075 44.920 45.100 -0.175 0.000 1.170 105 G HN 1.130 nan 8.290 nan 0.000 0.511 106 A N -0.017 122.840 122.820 0.062 0.000 2.520 106 A HA 0.561 4.909 4.320 0.046 0.000 0.245 106 A C 0.364 177.954 177.584 0.009 0.000 1.072 106 A CA 1.224 53.313 52.037 0.086 0.000 0.761 106 A CB -0.204 18.850 19.000 0.091 0.000 1.004 106 A HN 1.384 nan 8.150 nan 0.000 0.499 107 N N 2.899 121.606 118.700 0.013 0.000 2.558 107 N HA 0.395 5.163 4.740 0.046 0.000 0.285 107 N C -2.916 172.596 175.510 0.003 0.000 1.112 107 N CA -1.349 51.695 53.050 -0.010 0.000 0.857 107 N CB 2.146 40.610 38.487 -0.039 0.000 1.376 107 N HN 0.463 nan 8.380 nan 0.000 0.526 108 P HA 0.208 nan 4.420 nan 0.000 0.272 108 P C -2.729 174.580 177.300 0.014 0.000 1.230 108 P CA -0.887 62.217 63.100 0.006 0.000 0.788 108 P CB 0.037 31.742 31.700 0.008 0.000 0.949 109 P HA -0.006 nan 4.420 nan 0.000 0.265 109 P C 1.158 178.471 177.300 0.021 0.000 1.187 109 P CA 1.492 64.598 63.100 0.011 0.000 0.766 109 P CB -0.250 31.452 31.700 0.004 0.000 0.820 110 G N 1.367 110.183 108.800 0.026 0.000 2.253 110 G HA2 -0.261 3.726 3.960 0.046 0.000 0.251 110 G HA3 -0.261 3.726 3.960 0.046 0.000 0.251 110 G C 0.450 175.377 174.900 0.045 0.000 0.998 110 G CA 0.168 45.286 45.100 0.031 0.000 0.621 110 G HN 0.606 nan 8.290 nan 0.000 0.524 111 S N 0.056 115.788 115.700 0.052 0.000 2.563 111 S HA 0.376 4.874 4.470 0.046 0.000 0.284 111 S C 0.750 175.402 174.600 0.085 0.000 1.331 111 S CA 0.035 58.275 58.200 0.068 0.000 1.047 111 S CB 1.751 64.993 63.200 0.070 0.000 0.859 111 S HN 0.760 nan 8.310 nan 0.000 0.514 112 V N 3.326 123.298 119.914 0.097 0.000 2.488 112 V HA 0.283 4.430 4.120 0.046 0.000 0.277 112 V C 1.285 177.454 176.094 0.126 0.000 1.046 112 V CA 0.360 62.722 62.300 0.103 0.000 0.986 112 V CB 0.817 32.727 31.823 0.145 0.000 0.989 112 V HN 1.166 nan 8.190 nan 0.000 0.475 113 T N -0.128 114.483 114.554 0.095 0.000 3.087 113 T HA 0.130 4.508 4.350 0.046 0.000 0.283 113 T C 1.640 176.346 174.700 0.010 0.000 0.956 113 T CA 0.492 62.663 62.100 0.118 0.000 0.894 113 T CB 0.401 69.404 68.868 0.226 0.000 1.160 113 T HN 0.640 nan 8.240 nan 0.000 0.532 114 G N 1.218 109.944 108.800 -0.123 0.000 2.462 114 G HA2 -0.165 3.823 3.960 0.046 0.000 0.220 114 G HA3 -0.165 3.823 3.960 0.046 0.000 0.220 114 G C 1.163 175.862 174.900 -0.334 0.000 1.121 114 G CA 0.943 45.880 45.100 -0.272 0.000 0.758 114 G HN 0.689 nan 8.290 nan 0.000 0.559 115 H N -2.162 116.880 119.070 -0.046 0.000 2.436 115 H HA 0.013 4.597 4.556 0.045 0.000 0.294 115 H C 2.076 177.393 175.328 -0.017 0.000 1.048 115 H CA 1.242 57.215 56.048 -0.124 0.000 1.353 115 H CB -0.116 29.607 29.762 -0.066 0.000 1.414 115 H HN 0.429 nan 8.280 nan 0.000 0.536 116 Y N 1.884 122.221 120.300 0.061 0.000 2.184 116 Y HA -0.214 4.369 4.550 0.055 0.000 0.290 116 Y C 2.594 178.465 175.900 -0.048 0.000 1.129 116 Y CA 1.678 59.791 58.100 0.021 0.000 1.144 116 Y CB -0.677 37.748 38.460 -0.058 0.000 0.995 116 Y HN 0.224 nan 8.280 nan 0.000 0.513 117 T N -1.668 112.637 114.554 -0.415 0.000 2.881 117 T HA -0.217 4.160 4.350 0.046 0.000 0.270 117 T C 1.704 176.316 174.700 -0.146 0.000 1.068 117 T CA 1.481 63.339 62.100 -0.402 0.000 1.131 117 T CB -0.428 68.330 68.868 -0.184 0.000 0.871 117 T HN 0.394 nan 8.240 nan 0.000 0.479 118 Q N 1.151 120.798 119.800 -0.256 0.000 2.123 118 Q HA 0.168 4.536 4.340 0.046 0.000 0.199 118 Q C 2.061 177.860 176.000 -0.335 0.000 0.966 118 Q CA 1.175 56.750 55.803 -0.381 0.000 0.845 118 Q CB -0.686 27.651 28.738 -0.668 0.000 0.907 118 Q HN 0.685 nan 8.270 nan 0.000 0.439 119 I N 0.028 120.471 120.570 -0.213 0.000 2.286 119 I HA -0.177 4.021 4.170 0.046 0.000 0.248 119 I C 1.447 177.598 176.117 0.057 0.000 1.115 119 I CA 1.223 62.544 61.300 0.035 0.000 1.392 119 I CB -0.016 38.072 38.000 0.147 0.000 1.065 119 I HN 0.199 nan 8.210 nan 0.000 0.418 120 V N -3.417 116.449 119.914 -0.080 0.000 3.249 120 V HA 0.120 4.268 4.120 0.046 0.000 0.338 120 V C 0.303 176.481 176.094 0.141 0.000 1.363 120 V CA -0.772 61.526 62.300 -0.003 0.000 1.205 120 V CB -0.726 31.032 31.823 -0.107 0.000 1.164 120 V HN 0.303 nan 8.190 nan 0.000 0.458 121 W N 2.520 123.793 121.300 -0.045 0.000 2.446 121 W HA 0.190 4.849 4.660 -0.002 0.000 0.316 121 W C 1.420 177.978 176.519 0.066 0.000 1.376 121 W CA -0.222 57.125 57.345 0.004 0.000 1.300 121 W CB 0.775 30.163 29.460 -0.119 0.000 1.351 121 W HN 0.726 nan 8.180 nan 0.000 0.530 122 Y N 3.039 123.195 120.300 -0.240 0.000 2.207 122 Y HA -0.308 4.296 4.550 0.092 0.000 0.287 122 Y C 1.786 177.699 175.900 0.022 0.000 1.156 122 Y CA 2.159 60.203 58.100 -0.092 0.000 1.182 122 Y CB -0.402 37.990 38.460 -0.112 0.000 0.979 122 Y HN 0.448 nan 8.280 nan 0.000 0.521 123 Q N 0.402 119.772 119.800 -0.717 0.000 2.311 123 Q HA 0.027 4.394 4.340 0.046 0.000 0.203 123 Q C 0.213 176.270 176.000 0.096 0.000 0.954 123 Q CA 0.992 56.577 55.803 -0.363 0.000 0.885 123 Q CB -0.050 28.484 28.738 -0.340 0.000 0.963 123 Q HN 0.347 nan 8.270 nan 0.000 0.471 124 T N 1.261 115.940 114.554 0.208 0.000 2.752 124 T HA 0.084 4.461 4.350 0.046 0.000 0.295 124 T C -0.009 174.804 174.700 0.189 0.000 0.923 124 T CA -0.089 62.109 62.100 0.164 0.000 1.112 124 T CB 0.120 69.084 68.868 0.160 0.000 0.884 124 T HN 0.365 nan 8.240 nan 0.000 0.525 125 Y N 1.055 121.347 120.300 -0.014 0.000 2.626 125 Y HA 0.553 5.091 4.550 -0.019 0.000 0.248 125 Y C 0.257 176.114 175.900 -0.072 0.000 1.147 125 Y CA -1.092 56.993 58.100 -0.025 0.000 1.219 125 Y CB 0.495 38.934 38.460 -0.035 0.000 1.279 125 Y HN 0.271 nan 8.280 nan 0.000 0.541 126 R N 1.612 121.821 120.500 -0.485 0.000 2.575 126 R HA 0.847 5.214 4.340 0.046 0.000 0.293 126 R C -1.399 174.706 176.300 -0.326 0.000 0.983 126 R CA -0.733 55.070 56.100 -0.495 0.000 0.887 126 R CB 2.118 31.872 30.300 -0.911 0.000 1.184 126 R HN 0.318 nan 8.270 nan 0.000 0.445 127 A N 1.181 123.787 122.820 -0.358 0.000 2.515 127 A HA 0.866 5.214 4.320 0.046 0.000 0.298 127 A C -1.029 176.050 177.584 -0.842 0.000 1.059 127 A CA -0.786 50.910 52.037 -0.567 0.000 0.698 127 A CB 2.207 20.828 19.000 -0.632 0.000 1.289 127 A HN 0.753 nan 8.150 nan 0.000 0.404 128 G N -0.143 108.099 108.800 -0.930 0.000 2.740 128 G HA2 0.570 4.557 3.960 0.046 0.000 0.296 128 G HA3 0.570 4.557 3.960 0.046 0.000 0.296 128 G C -0.907 173.556 174.900 -0.729 0.000 1.439 128 G CA -0.309 44.024 45.100 -1.278 0.000 1.066 128 G HN 1.117 nan 8.290 nan 0.000 0.527 129 c N 0.254 118.545 118.600 -0.515 0.000 3.213 129 c HA 1.050 5.647 4.570 0.046 0.000 0.319 129 c C 0.247 174.400 174.090 0.105 0.000 1.386 129 c CA -0.254 56.004 56.329 -0.118 0.000 1.494 129 c CB 1.421 43.777 42.510 -0.257 0.000 1.905 129 c HN 1.409 nan 8.230 nan 0.000 0.456 130 A N -0.090 122.899 122.820 0.283 0.000 2.605 130 A HA 0.801 5.149 4.320 0.046 0.000 0.294 130 A C -1.752 176.103 177.584 0.453 0.000 1.062 130 A CA -0.379 51.862 52.037 0.339 0.000 0.682 130 A CB 1.223 20.325 19.000 0.171 0.000 1.278 130 A HN 1.643 nan 8.150 nan 0.000 0.410 131 V N 1.451 121.561 119.914 0.326 0.000 2.656 131 V HA 0.874 5.021 4.120 0.046 0.000 0.307 131 V C -0.303 175.787 176.094 -0.007 0.000 1.051 131 V CA 0.341 62.619 62.300 -0.037 0.000 0.893 131 V CB 2.110 33.703 31.823 -0.384 0.000 0.999 131 V HN 1.884 nan 8.190 nan 0.000 0.426 132 S N 5.550 121.229 115.700 -0.036 0.000 2.568 132 S HA 0.658 5.155 4.470 0.046 0.000 0.293 132 S C -1.186 173.468 174.600 0.090 0.000 1.089 132 S CA -0.607 57.631 58.200 0.063 0.000 0.945 132 S CB 1.690 64.935 63.200 0.075 0.000 1.077 132 S HN 1.046 nan 8.310 nan 0.000 0.485 133 Y N 1.034 121.298 120.300 -0.059 0.000 2.326 133 Y HA 0.558 5.135 4.550 0.045 0.000 0.337 133 Y C -0.776 175.024 175.900 -0.167 0.000 1.023 133 Y CA -1.538 56.444 58.100 -0.197 0.000 1.143 133 Y CB 0.710 39.096 38.460 -0.123 0.000 1.183 133 Y HN 0.894 nan 8.280 nan 0.000 0.485 134 c N 10.144 128.365 118.600 -0.632 0.000 2.787 134 c HA 0.238 4.835 4.570 0.046 0.000 0.265 134 c C -1.051 172.626 174.090 -0.689 0.000 1.190 134 c CA -1.194 54.824 56.329 -0.518 0.000 1.616 134 c CB 0.016 42.360 42.510 -0.277 0.000 1.732 134 c HN 0.755 nan 8.230 nan 0.000 0.433 135 P HA -0.105 nan 4.420 nan 0.000 0.219 135 P C 1.117 178.220 177.300 -0.328 0.000 1.146 135 P CA 1.463 64.154 63.100 -0.682 0.000 0.808 135 P CB 0.333 31.693 31.700 -0.568 0.000 0.779 136 S N -1.172 114.365 115.700 -0.271 0.000 2.517 136 S HA 0.112 4.610 4.470 0.046 0.000 0.214 136 S C 1.090 175.588 174.600 -0.171 0.000 0.991 136 S CA -0.117 57.975 58.200 -0.180 0.000 0.906 136 S CB -0.087 63.027 63.200 -0.144 0.000 0.789 136 S HN 0.194 nan 8.310 nan 0.000 0.513 137 S N 1.231 116.812 115.700 -0.198 0.000 2.655 137 S HA 0.502 4.999 4.470 0.046 0.000 0.265 137 S C 1.590 176.087 174.600 -0.172 0.000 1.240 137 S CA -0.093 58.004 58.200 -0.171 0.000 0.986 137 S CB 0.849 63.946 63.200 -0.173 0.000 0.985 137 S HN 0.375 nan 8.310 nan 0.000 0.562 138 A N -0.175 122.536 122.820 -0.181 0.000 2.019 138 A HA -0.008 4.339 4.320 0.046 0.000 0.219 138 A C -0.029 177.266 177.584 -0.482 0.000 1.164 138 A CA 0.964 52.808 52.037 -0.321 0.000 0.644 138 A CB -0.325 18.483 19.000 -0.321 0.000 0.805 138 A HN 0.714 nan 8.150 nan 0.000 0.449 139 W N -2.236 118.990 121.300 -0.124 0.000 2.883 139 W HA 0.525 5.214 4.660 0.048 0.000 0.335 139 W C 0.861 177.300 176.519 -0.133 0.000 1.083 139 W CA -0.412 56.887 57.345 -0.077 0.000 1.233 139 W CB 1.621 31.049 29.460 -0.053 0.000 1.412 139 W HN -0.098 nan 8.180 nan 0.000 0.490 140 S N 0.561 116.331 115.700 0.116 0.000 2.470 140 S HA 0.033 4.531 4.470 0.046 0.000 0.225 140 S C -0.457 173.844 174.600 -0.499 0.000 1.006 140 S CA 0.650 58.701 58.200 -0.247 0.000 0.934 140 S CB -0.147 62.901 63.200 -0.254 0.000 0.778 140 S HN 0.319 nan 8.310 nan 0.000 0.517 141 Y N 0.209 120.637 120.300 0.213 0.000 2.361 141 Y HA 0.551 5.128 4.550 0.045 0.000 0.337 141 Y C -0.850 175.159 175.900 0.182 0.000 0.965 141 Y CA -1.357 56.828 58.100 0.142 0.000 1.091 141 Y CB 1.066 39.612 38.460 0.145 0.000 1.182 141 Y HN 0.027 nan 8.280 nan 0.000 0.450 142 F N 4.622 124.539 119.950 -0.054 0.000 2.445 142 F HA 0.530 5.086 4.527 0.048 0.000 0.348 142 F C -1.767 173.968 175.800 -0.109 0.000 1.125 142 F CA -2.079 55.910 58.000 -0.019 0.000 0.983 142 F CB 0.350 39.326 39.000 -0.040 0.000 1.198 142 F HN 0.339 nan 8.300 nan 0.000 0.436 143 Y N 4.776 125.100 120.300 0.039 0.000 2.330 143 Y HA 0.647 5.223 4.550 0.044 0.000 0.336 143 Y C -0.414 175.502 175.900 0.027 0.000 1.036 143 Y CA -0.991 57.084 58.100 -0.042 0.000 1.125 143 Y CB 1.671 39.995 38.460 -0.227 0.000 1.194 143 Y HN 0.290 nan 8.280 nan 0.000 0.469 144 V N 3.108 123.187 119.914 0.274 0.000 2.577 144 V HA 0.410 4.557 4.120 0.046 0.000 0.303 144 V C -0.824 175.490 176.094 0.366 0.000 1.042 144 V CA -0.886 61.547 62.300 0.223 0.000 0.872 144 V CB 1.697 33.501 31.823 -0.032 0.000 0.998 144 V HN 0.871 nan 8.190 nan 0.000 0.423 145 c N 4.382 123.173 118.600 0.319 0.000 2.408 145 c HA 0.632 5.230 4.570 0.046 0.000 0.321 145 c C -0.100 173.877 174.090 -0.188 0.000 1.245 145 c CA -0.637 55.712 56.329 0.034 0.000 1.523 145 c CB 1.505 44.066 42.510 0.086 0.000 2.178 145 c HN 0.895 nan 8.230 nan 0.000 0.488 146 Q N 1.621 121.204 119.800 -0.361 0.000 2.309 146 Q HA 0.556 4.924 4.340 0.046 0.000 0.264 146 Q C -1.744 173.978 176.000 -0.462 0.000 1.008 146 Q CA -0.446 55.197 55.803 -0.268 0.000 0.853 146 Q CB 2.370 31.003 28.738 -0.175 0.000 1.314 146 Q HN 0.689 nan 8.270 nan 0.000 0.448 147 Y N 0.142 120.342 120.300 -0.166 0.000 2.376 147 Y HA 0.464 5.036 4.550 0.036 0.000 0.340 147 Y C -0.469 175.311 175.900 -0.201 0.000 0.965 147 Y CA -0.802 57.186 58.100 -0.188 0.000 1.078 147 Y CB 1.559 39.916 38.460 -0.172 0.000 1.193 147 Y HN 0.553 nan 8.280 nan 0.000 0.452 148 c N 5.198 123.733 118.600 -0.108 0.000 2.431 148 c HA 0.523 5.121 4.570 0.046 0.000 0.321 148 c C -2.332 171.569 174.090 -0.315 0.000 1.202 148 c CA -1.700 54.500 56.329 -0.215 0.000 1.398 148 c CB 1.789 44.137 42.510 -0.269 0.000 2.047 148 c HN 0.522 nan 8.230 nan 0.000 0.465 149 P HA 0.146 nan 4.420 nan 0.000 0.276 149 P C -0.120 177.096 177.300 -0.138 0.000 1.261 149 P CA 0.151 63.166 63.100 -0.141 0.000 0.800 149 P CB 0.703 32.352 31.700 -0.085 0.000 1.066 150 S N -0.504 115.088 115.700 -0.180 0.000 2.568 150 S HA 0.383 4.881 4.470 0.046 0.000 0.282 150 S C 0.698 174.991 174.600 -0.511 0.000 1.338 150 S CA 0.017 58.057 58.200 -0.266 0.000 1.045 150 S CB -0.611 62.450 63.200 -0.231 0.000 0.873 150 S HN 0.612 nan 8.310 nan 0.000 0.516 151 G N 1.647 109.973 108.800 -0.790 0.000 2.671 151 G HA2 0.401 4.388 3.960 0.046 0.000 0.275 151 G HA3 0.401 4.388 3.960 0.046 0.000 0.275 151 G C -0.317 173.723 174.900 -1.433 0.000 1.368 151 G CA -0.781 43.228 45.100 -1.819 0.000 1.044 151 G HN 0.978 nan 8.290 nan 0.000 0.543 152 N N -1.647 115.884 118.700 -1.948 0.000 2.735 152 N HA -0.208 4.560 4.740 0.046 0.000 0.248 152 N C -0.405 174.833 175.510 -0.453 0.000 1.083 152 N CA 0.052 52.578 53.050 -0.874 0.000 0.703 152 N CB -0.943 37.226 38.487 -0.529 0.000 1.005 152 N HN 0.327 nan 8.380 nan 0.000 0.550 153 F N 3.082 122.731 119.950 -0.502 0.000 2.572 153 F HA 0.000 4.567 4.527 0.066 0.000 0.370 153 F C 1.326 177.082 175.800 -0.073 0.000 1.103 153 F CA -0.560 57.330 58.000 -0.184 0.000 1.286 153 F CB 0.503 39.491 39.000 -0.021 0.000 1.105 153 F HN 0.119 nan 8.300 nan 0.000 0.583 154 Q N 4.500 123.764 119.800 -0.894 0.000 2.308 154 Q HA 0.250 4.617 4.340 0.046 0.000 0.313 154 Q C 0.882 176.604 176.000 -0.462 0.000 1.075 154 Q CA 0.528 55.955 55.803 -0.626 0.000 0.995 154 Q CB -0.107 28.254 28.738 -0.628 0.000 1.107 154 Q HN 1.172 nan 8.270 nan 0.000 0.380 155 G N 2.960 111.638 108.800 -0.203 0.000 2.199 155 G HA2 -0.273 3.715 3.960 0.046 0.000 0.254 155 G HA3 -0.273 3.715 3.960 0.046 0.000 0.254 155 G C 0.562 175.468 174.900 0.011 0.000 0.982 155 G CA 0.378 45.425 45.100 -0.088 0.000 0.632 155 G HN 0.588 nan 8.290 nan 0.000 0.529 156 K N 0.390 120.838 120.400 0.081 0.000 2.447 156 K HA 0.146 4.493 4.320 0.046 0.000 0.205 156 K C 2.255 179.032 176.600 0.294 0.000 1.059 156 K CA 0.886 57.297 56.287 0.208 0.000 1.065 156 K CB 0.550 33.275 32.500 0.374 0.000 0.885 156 K HN 0.536 nan 8.250 nan 0.000 0.545 157 T N -1.195 113.488 114.554 0.216 0.000 2.849 157 T HA -0.124 4.253 4.350 0.046 0.000 0.270 157 T C 1.947 176.816 174.700 0.282 0.000 1.066 157 T CA 1.317 63.578 62.100 0.268 0.000 1.130 157 T CB -0.120 68.817 68.868 0.115 0.000 0.864 157 T HN 0.106 nan 8.240 nan 0.000 0.481 158 A N 1.656 124.580 122.820 0.173 0.000 2.167 158 A HA 0.230 4.577 4.320 0.046 0.000 0.214 158 A C 1.721 179.205 177.584 -0.166 0.000 1.151 158 A CA 0.942 53.055 52.037 0.127 0.000 0.735 158 A CB -0.487 18.475 19.000 -0.063 0.000 0.802 158 A HN 0.703 nan 8.150 nan 0.000 0.467 159 T N -2.872 111.561 114.554 -0.202 0.000 3.401 159 T HA 0.414 4.791 4.350 0.046 0.000 0.341 159 T C -1.905 172.572 174.700 -0.372 0.000 1.674 159 T CA -1.223 60.588 62.100 -0.482 0.000 1.600 159 T CB 1.270 69.933 68.868 -0.342 0.000 0.974 159 T HN 0.144 nan 8.240 nan 0.000 0.672 160 P HA 0.045 nan 4.420 nan 0.000 0.230 160 P C -0.303 176.765 177.300 -0.387 0.000 1.158 160 P CA 0.673 63.402 63.100 -0.619 0.000 0.769 160 P CB -0.287 31.366 31.700 -0.079 0.000 0.807 161 Y N -3.277 116.980 120.300 -0.071 0.000 2.725 161 Y HA 0.586 5.158 4.550 0.037 0.000 0.333 161 Y C -0.726 175.152 175.900 -0.037 0.000 1.242 161 Y CA -2.102 55.953 58.100 -0.074 0.000 1.059 161 Y CB 0.552 39.007 38.460 -0.008 0.000 1.306 161 Y HN -0.410 nan 8.280 nan 0.000 0.454 162 K N 2.137 122.545 120.400 0.014 0.000 2.201 162 K HA 0.506 4.854 4.320 0.046 0.000 0.278 162 K C -1.033 175.619 176.600 0.087 0.000 1.027 162 K CA -0.519 55.754 56.287 -0.023 0.000 0.909 162 K CB 0.641 33.028 32.500 -0.188 0.000 1.062 162 K HN 0.797 nan 8.250 nan 0.000 0.465 163 L N 3.372 124.599 121.223 0.007 0.000 2.416 163 L HA 0.368 4.735 4.340 0.046 0.000 0.272 163 L C 0.780 177.631 176.870 -0.032 0.000 1.161 163 L CA 0.324 55.132 54.840 -0.054 0.000 0.845 163 L CB 0.784 42.752 42.059 -0.151 0.000 1.119 163 L HN 0.984 nan 8.230 nan 0.000 0.464 164 G N 3.300 112.081 108.800 -0.032 0.000 2.320 164 G HA2 0.197 4.184 3.960 0.046 0.000 0.297 164 G HA3 0.197 4.184 3.960 0.046 0.000 0.297 164 G C -3.243 171.635 174.900 -0.038 0.000 1.344 164 G CA -0.793 44.286 45.100 -0.035 0.000 0.851 164 G HN 0.337 nan 8.290 nan 0.000 0.567 165 P HA 0.357 nan 4.420 nan 0.000 0.275 165 P C -2.730 174.545 177.300 -0.042 0.000 1.228 165 P CA -1.202 61.877 63.100 -0.035 0.000 0.786 165 P CB 0.400 32.084 31.700 -0.027 0.000 0.927 166 P HA -0.082 nan 4.420 nan 0.000 0.260 166 P C 0.182 177.459 177.300 -0.039 0.000 1.172 166 P CA 0.632 63.702 63.100 -0.049 0.000 0.760 166 P CB -0.412 31.262 31.700 -0.043 0.000 0.773 167 c N 2.493 121.069 118.600 -0.040 0.000 4.326 167 c HA -0.135 4.462 4.570 0.046 0.000 0.284 167 c C 2.286 176.358 174.090 -0.030 0.000 1.419 167 c CA 1.093 57.403 56.329 -0.031 0.000 1.920 167 c CB -2.520 39.975 42.510 -0.023 0.000 1.306 167 c HN 0.860 nan 8.230 nan 0.000 0.786 168 G N -0.051 108.727 108.800 -0.035 0.000 2.462 168 G HA2 -0.165 3.822 3.960 0.046 0.000 0.220 168 G HA3 -0.165 3.822 3.960 0.046 0.000 0.220 168 G C 0.943 175.823 174.900 -0.033 0.000 1.121 168 G CA 1.486 46.566 45.100 -0.033 0.000 0.758 168 G HN 0.675 nan 8.290 nan 0.000 0.559 169 D N -1.031 119.345 120.400 -0.039 0.000 2.349 169 D HA 0.092 4.759 4.640 0.046 0.000 0.214 169 D C 1.207 177.490 176.300 -0.028 0.000 1.063 169 D CA 0.332 54.309 54.000 -0.038 0.000 0.847 169 D CB 0.184 40.950 40.800 -0.056 0.000 0.933 169 D HN 0.405 nan 8.370 nan 0.000 0.513 170 c N -0.805 117.781 118.600 -0.024 0.000 3.236 170 c HA 0.365 4.963 4.570 0.046 0.000 0.208 170 c C -1.364 172.716 174.090 -0.018 0.000 1.879 170 c CA -1.340 54.977 56.329 -0.019 0.000 1.262 170 c CB 0.618 43.118 42.510 -0.017 0.000 2.186 170 c HN -0.073 nan 8.230 nan 0.000 0.552 171 P HA -0.102 nan 4.420 nan 0.000 0.218 171 P C 1.101 178.394 177.300 -0.013 0.000 1.146 171 P CA 1.618 64.709 63.100 -0.015 0.000 0.813 171 P CB 0.157 31.848 31.700 -0.015 0.000 0.778 172 S N -1.168 114.524 115.700 -0.012 0.000 2.572 172 S HA 0.439 4.936 4.470 0.046 0.000 0.228 172 S C 0.977 175.570 174.600 -0.011 0.000 0.963 172 S CA 0.085 58.278 58.200 -0.011 0.000 0.939 172 S CB 0.205 63.399 63.200 -0.010 0.000 0.804 172 S HN 0.219 nan 8.310 nan 0.000 0.480 173 A N 0.850 123.662 122.820 -0.013 0.000 3.453 173 A HA 0.508 4.855 4.320 0.046 0.000 0.262 173 A C -0.423 177.154 177.584 -0.012 0.000 1.026 173 A CA -0.431 51.598 52.037 -0.014 0.000 0.938 173 A CB -0.246 18.742 19.000 -0.019 0.000 1.246 173 A HN 0.386 nan 8.150 nan 0.000 0.546 174 c N 0.886 119.481 118.600 -0.010 0.000 2.408 174 c HA 0.773 5.370 4.570 0.046 0.000 0.321 174 c C -1.090 172.997 174.090 -0.005 0.000 1.245 174 c CA -0.245 56.079 56.329 -0.009 0.000 1.523 174 c CB 1.064 43.568 42.510 -0.011 0.000 2.178 174 c HN 0.696 nan 8.230 nan 0.000 0.488 175 D N 4.287 124.686 120.400 -0.002 0.000 2.438 175 D HA 0.209 4.876 4.640 0.046 0.000 0.257 175 D C 0.108 176.408 176.300 0.001 0.000 1.148 175 D CA 0.061 54.062 54.000 0.002 0.000 0.902 175 D CB 0.051 40.856 40.800 0.008 0.000 1.062 175 D HN 0.670 nan 8.370 nan 0.000 0.518 176 N N 3.526 122.224 118.700 -0.003 0.000 2.678 176 N HA -0.230 4.538 4.740 0.046 0.000 0.268 176 N C 1.000 176.505 175.510 -0.009 0.000 1.010 176 N CA 1.935 54.982 53.050 -0.005 0.000 0.784 176 N CB -0.994 37.492 38.487 -0.002 0.000 0.905 176 N HN 0.881 nan 8.380 nan 0.000 0.552 177 G N -1.328 107.464 108.800 -0.015 0.000 2.195 177 G HA2 -0.253 3.735 3.960 0.046 0.000 0.246 177 G HA3 -0.253 3.735 3.960 0.046 0.000 0.246 177 G C -0.065 174.820 174.900 -0.025 0.000 0.984 177 G CA 0.345 45.430 45.100 -0.024 0.000 0.633 177 G HN 0.496 nan 8.290 nan 0.000 0.525 178 L N 0.661 121.878 121.223 -0.010 0.000 2.346 178 L HA 0.569 4.936 4.340 0.046 0.000 0.276 178 L C 0.521 177.392 176.870 0.003 0.000 1.006 178 L CA -1.233 53.607 54.840 0.001 0.000 0.817 178 L CB 2.041 44.110 42.059 0.018 0.000 1.272 178 L HN 0.155 nan 8.230 nan 0.000 0.421 179 c N 0.883 119.487 118.600 0.006 0.000 2.593 179 c HA 0.284 4.882 4.570 0.046 0.000 0.409 179 c C 1.564 175.651 174.090 -0.006 0.000 1.304 179 c CA -0.356 55.972 56.329 -0.001 0.000 2.007 179 c CB 0.528 43.040 42.510 0.002 0.000 2.614 179 c HN 0.898 nan 8.230 nan 0.000 0.585 180 T N -1.451 113.093 114.554 -0.017 0.000 3.214 180 T HA 0.103 4.481 4.350 0.046 0.000 0.264 180 T C 0.160 174.827 174.700 -0.055 0.000 1.012 180 T CA -0.421 61.664 62.100 -0.025 0.000 0.901 180 T CB -0.932 67.930 68.868 -0.010 0.000 1.070 180 T HN 0.872 nan 8.240 nan 0.000 0.561 181 N N 1.203 119.861 118.700 -0.070 0.000 2.914 181 N HA 0.338 5.106 4.740 0.046 0.000 0.304 181 N C -2.965 172.457 175.510 -0.146 0.000 1.727 181 N CA -1.765 51.231 53.050 -0.090 0.000 0.986 181 N CB 1.135 39.590 38.487 -0.053 0.000 1.297 181 N HN 0.183 nan 8.380 nan 0.000 0.490 182 P HA 0.066 nan 4.420 nan 0.000 0.276 182 P C -0.317 176.801 177.300 -0.302 0.000 1.244 182 P CA -0.387 62.441 63.100 -0.453 0.000 0.801 182 P CB 1.441 32.443 31.700 -1.163 0.000 1.006 183 c N 1.492 119.962 118.600 -0.216 0.000 2.388 183 c HA 0.233 4.830 4.570 0.046 0.000 0.362 183 c C 2.253 176.315 174.090 -0.045 0.000 1.266 183 c CA 0.120 56.395 56.329 -0.090 0.000 2.028 183 c CB -0.477 42.018 42.510 -0.026 0.000 2.440 183 c HN 0.647 nan 8.230 nan 0.000 0.547 184 T N 5.035 119.585 114.554 -0.008 0.000 2.915 184 T HA -0.019 4.359 4.350 0.046 0.000 0.269 184 T C 0.700 175.459 174.700 0.098 0.000 1.071 184 T CA 1.422 63.549 62.100 0.045 0.000 1.132 184 T CB -0.286 68.598 68.868 0.028 0.000 0.878 184 T HN 0.773 nan 8.240 nan 0.000 0.479 185 I N -1.203 119.411 120.570 0.074 0.000 2.947 185 I HA 0.733 4.931 4.170 0.046 0.000 0.314 185 I C -0.652 175.542 176.117 0.128 0.000 1.028 185 I CA -1.721 59.623 61.300 0.073 0.000 1.077 185 I CB 1.509 39.490 38.000 -0.032 0.000 1.274 185 I HN 0.097 nan 8.210 nan 0.000 0.485 186 Y N -0.088 120.211 120.300 -0.002 0.000 2.609 186 Y HA 0.591 5.146 4.550 0.008 0.000 0.342 186 Y C -1.185 174.694 175.900 -0.036 0.000 1.058 186 Y CA -1.376 56.714 58.100 -0.017 0.000 1.055 186 Y CB 0.704 39.151 38.460 -0.021 0.000 1.292 186 Y HN 0.434 nan 8.280 nan 0.000 0.476 187 N N 1.852 120.589 118.700 0.062 0.000 2.499 187 N HA 0.210 4.978 4.740 0.046 0.000 0.281 187 N C 0.135 175.688 175.510 0.071 0.000 1.098 187 N CA -0.446 52.582 53.050 -0.036 0.000 0.979 187 N CB 1.734 40.198 38.487 -0.039 0.000 1.121 187 N HN 0.731 nan 8.380 nan 0.000 0.466 188 K N 0.936 121.309 120.400 -0.044 0.000 2.228 188 K HA 0.135 4.482 4.320 0.046 0.000 0.202 188 K C 0.226 176.825 176.600 -0.001 0.000 1.051 188 K CA 0.736 57.040 56.287 0.028 0.000 0.960 188 K CB 0.162 32.614 32.500 -0.080 0.000 0.743 188 K HN 0.402 nan 8.250 nan 0.000 0.458 189 L N 0.069 121.261 121.223 -0.052 0.000 2.330 189 L HA 0.220 4.588 4.340 0.046 0.000 0.271 189 L C 1.327 178.154 176.870 -0.071 0.000 1.013 189 L CA -0.655 54.163 54.840 -0.037 0.000 0.816 189 L CB 1.670 43.714 42.059 -0.026 0.000 1.287 189 L HN -0.026 nan 8.230 nan 0.000 0.435 190 T N -3.917 110.583 114.554 -0.089 0.000 3.100 190 T HA -0.036 4.341 4.350 0.046 0.000 0.253 190 T C 1.120 175.745 174.700 -0.126 0.000 1.118 190 T CA 0.484 62.443 62.100 -0.235 0.000 1.058 190 T CB -0.226 68.437 68.868 -0.343 0.000 0.953 190 T HN 0.542 nan 8.240 nan 0.000 0.515 191 N N 0.063 118.750 118.700 -0.021 0.000 2.353 191 N HA 0.091 4.858 4.740 0.046 0.000 0.185 191 N C 1.521 177.040 175.510 0.016 0.000 1.098 191 N CA -0.121 52.948 53.050 0.031 0.000 0.872 191 N CB -0.809 37.720 38.487 0.070 0.000 0.970 191 N HN 0.433 nan 8.380 nan 0.000 0.467 192 c N 0.226 118.814 118.600 -0.020 0.000 2.385 192 c HA -0.137 4.460 4.570 0.046 0.000 0.275 192 c C 2.098 176.179 174.090 -0.015 0.000 1.207 192 c CA 0.812 57.123 56.329 -0.029 0.000 1.760 192 c CB -0.960 41.513 42.510 -0.060 0.000 2.051 192 c HN 0.481 nan 8.230 nan 0.000 0.467 193 D N 0.607 121.003 120.400 -0.006 0.000 2.221 193 D HA -0.089 4.579 4.640 0.046 0.000 0.204 193 D C 2.308 178.618 176.300 0.015 0.000 0.982 193 D CA 1.820 55.824 54.000 0.006 0.000 0.857 193 D CB -0.203 40.610 40.800 0.022 0.000 0.934 193 D HN 0.694 nan 8.370 nan 0.000 0.475 194 S N -0.847 114.869 115.700 0.027 0.000 2.470 194 S HA 0.071 4.568 4.470 0.046 0.000 0.222 194 S C 2.152 176.771 174.600 0.033 0.000 1.024 194 S CA -0.145 58.074 58.200 0.033 0.000 0.931 194 S CB -0.336 62.891 63.200 0.046 0.000 0.791 194 S HN 0.179 nan 8.310 nan 0.000 0.513 195 L N 0.867 122.112 121.223 0.036 0.000 2.191 195 L HA 0.031 4.398 4.340 0.046 0.000 0.212 195 L C 2.264 179.150 176.870 0.026 0.000 1.103 195 L CA 1.069 55.939 54.840 0.049 0.000 0.769 195 L CB -0.528 41.567 42.059 0.060 0.000 0.908 195 L HN 0.336 nan 8.230 nan 0.000 0.438 196 L N -0.855 120.371 121.223 0.004 0.000 2.418 196 L HA -0.110 4.257 4.340 0.046 0.000 0.218 196 L C 2.376 179.244 176.870 -0.004 0.000 1.125 196 L CA 0.705 55.538 54.840 -0.012 0.000 0.835 196 L CB -0.228 41.812 42.059 -0.032 0.000 0.953 196 L HN 0.203 nan 8.230 nan 0.000 0.454 197 K N -0.225 120.178 120.400 0.006 0.000 2.116 197 K HA -0.114 4.233 4.320 0.046 0.000 0.203 197 K C 2.044 178.650 176.600 0.010 0.000 1.052 197 K CA 1.015 57.307 56.287 0.007 0.000 0.952 197 K CB 0.042 32.550 32.500 0.013 0.000 0.729 197 K HN 0.375 nan 8.250 nan 0.000 0.446 198 Q N -0.281 119.529 119.800 0.017 0.000 2.163 198 Q HA 0.020 4.388 4.340 0.046 0.000 0.198 198 Q C 1.277 177.289 176.000 0.020 0.000 0.954 198 Q CA 0.678 56.493 55.803 0.020 0.000 0.851 198 Q CB 0.486 29.241 28.738 0.029 0.000 0.928 198 Q HN 0.038 nan 8.270 nan 0.000 0.459 199 S N -1.216 114.497 115.700 0.022 0.000 3.516 199 S HA 0.515 5.013 4.470 0.046 0.000 0.288 199 S C -1.161 173.444 174.600 0.008 0.000 1.051 199 S CA -0.513 57.700 58.200 0.023 0.000 1.109 199 S CB 1.384 64.612 63.200 0.046 0.000 1.338 199 S HN 0.118 nan 8.310 nan 0.000 0.743 200 S N -0.940 114.765 115.700 0.009 0.000 2.588 200 S HA 0.405 4.902 4.470 0.046 0.000 0.275 200 S C 0.223 174.804 174.600 -0.031 0.000 1.130 200 S CA -0.511 57.681 58.200 -0.015 0.000 0.855 200 S CB 0.938 64.134 63.200 -0.007 0.000 1.116 200 S HN 0.750 nan 8.310 nan 0.000 0.472 201 c N 2.464 121.016 118.600 -0.079 0.000 2.511 201 c HA 0.132 4.730 4.570 0.046 0.000 0.277 201 c C 2.266 176.317 174.090 -0.066 0.000 1.451 201 c CA 0.157 56.405 56.329 -0.135 0.000 1.735 201 c CB -1.587 40.757 42.510 -0.278 0.000 1.704 201 c HN 0.788 nan 8.230 nan 0.000 0.571 202 Q N 0.348 120.137 119.800 -0.019 0.000 2.398 202 Q HA -0.016 4.352 4.340 0.046 0.000 0.204 202 Q C 0.312 176.335 176.000 0.038 0.000 0.932 202 Q CA 0.475 56.290 55.803 0.020 0.000 0.916 202 Q CB 0.046 28.795 28.738 0.018 0.000 1.024 202 Q HN 0.686 nan 8.270 nan 0.000 0.504 203 D N 0.543 120.966 120.400 0.039 0.000 2.348 203 D HA -0.019 4.648 4.640 0.046 0.000 0.253 203 D C 0.015 176.370 176.300 0.091 0.000 1.161 203 D CA 0.031 54.075 54.000 0.073 0.000 0.876 203 D CB 1.068 41.925 40.800 0.094 0.000 1.160 203 D HN -0.079 nan 8.370 nan 0.000 0.459 204 D N 3.003 123.468 120.400 0.108 0.000 2.116 204 D HA -0.178 4.489 4.640 0.046 0.000 0.193 204 D C 1.349 177.735 176.300 0.143 0.000 0.998 204 D CA 0.999 55.068 54.000 0.114 0.000 0.836 204 D CB -0.138 40.730 40.800 0.112 0.000 0.951 204 D HN 0.620 nan 8.370 nan 0.000 0.449 205 W N 1.417 122.722 121.300 0.008 0.000 2.335 205 W HA -0.198 4.497 4.660 0.057 0.000 0.311 205 W C 1.723 178.242 176.519 -0.000 0.000 1.213 205 W CA 1.069 58.416 57.345 0.004 0.000 1.274 205 W CB -0.328 29.133 29.460 0.001 0.000 1.148 205 W HN 0.023 nan 8.180 nan 0.000 0.498 206 I N 0.791 121.350 120.570 -0.018 0.000 2.315 206 I HA -0.304 3.894 4.170 0.046 0.000 0.248 206 I C 2.598 178.613 176.117 -0.170 0.000 1.117 206 I CA 1.466 62.676 61.300 -0.149 0.000 1.404 206 I CB -0.700 37.295 38.000 -0.009 0.000 1.071 206 I HN -0.098 nan 8.210 nan 0.000 0.419 207 K N 0.682 121.036 120.400 -0.076 0.000 2.032 207 K HA -0.249 4.098 4.320 0.046 0.000 0.209 207 K C 2.373 178.963 176.600 -0.018 0.000 1.048 207 K CA 2.050 58.331 56.287 -0.009 0.000 0.927 207 K CB -0.142 32.410 32.500 0.086 0.000 0.712 207 K HN 0.221 nan 8.250 nan 0.000 0.441 208 S N 0.230 115.872 115.700 -0.097 0.000 2.406 208 S HA -0.041 4.457 4.470 0.046 0.000 0.228 208 S C 1.520 175.955 174.600 -0.275 0.000 1.020 208 S CA 0.974 59.084 58.200 -0.151 0.000 0.965 208 S CB -0.161 62.960 63.200 -0.133 0.000 0.798 208 S HN 0.350 nan 8.310 nan 0.000 0.488 209 N N -0.386 118.052 118.700 -0.436 0.000 2.392 209 N HA 0.144 4.911 4.740 0.046 0.000 0.177 209 N C -0.241 175.084 175.510 -0.308 0.000 1.066 209 N CA 0.463 53.227 53.050 -0.476 0.000 0.895 209 N CB 0.320 38.313 38.487 -0.822 0.000 0.988 209 N HN 0.357 nan 8.380 nan 0.000 0.457 210 c N 1.552 120.003 118.600 -0.247 0.000 2.955 210 c HA 0.253 4.851 4.570 0.046 0.000 0.229 210 c C -1.181 172.820 174.090 -0.148 0.000 1.842 210 c CA -1.022 55.199 56.329 -0.179 0.000 1.539 210 c CB 0.585 42.996 42.510 -0.164 0.000 2.869 210 c HN 0.260 nan 8.230 nan 0.000 0.503 211 P HA -0.148 nan 4.420 nan 0.000 0.218 211 P C 1.502 178.830 177.300 0.045 0.000 1.148 211 P CA 2.037 65.169 63.100 0.052 0.000 0.822 211 P CB 0.345 32.066 31.700 0.037 0.000 0.784 212 A N 0.359 123.158 122.820 -0.035 0.000 1.855 212 A HA -0.108 4.240 4.320 0.046 0.000 0.215 212 A C 2.535 180.098 177.584 -0.034 0.000 1.191 212 A CA 2.067 54.098 52.037 -0.009 0.000 0.613 212 A CB -1.483 17.516 19.000 -0.002 0.000 0.829 212 A HN 0.179 nan 8.150 nan 0.000 0.442 213 S N -0.999 114.657 115.700 -0.073 0.000 2.382 213 S HA -0.174 4.324 4.470 0.046 0.000 0.228 213 S C 1.870 176.371 174.600 -0.164 0.000 1.027 213 S CA 1.422 59.568 58.200 -0.090 0.000 0.991 213 S CB -0.581 62.567 63.200 -0.087 0.000 0.823 213 S HN 0.704 nan 8.310 nan 0.000 0.469 214 c N -0.016 118.410 118.600 -0.289 0.000 2.467 214 c HA 0.193 4.790 4.570 0.046 0.000 0.279 214 c C 1.816 175.476 174.090 -0.716 0.000 1.347 214 c CA 0.182 56.157 56.329 -0.589 0.000 1.748 214 c CB -1.212 40.729 42.510 -0.947 0.000 1.977 214 c HN 0.562 nan 8.230 nan 0.000 0.501 215 F N -1.021 118.902 119.950 -0.046 0.000 2.740 215 F HA 0.270 4.818 4.527 0.036 0.000 0.304 215 F C 1.395 177.173 175.800 -0.036 0.000 1.098 215 F CA -0.874 57.101 58.000 -0.041 0.000 1.258 215 F CB -0.936 38.034 39.000 -0.050 0.000 1.061 215 F HN -0.028 nan 8.300 nan 0.000 0.598 216 c N 2.479 121.144 118.600 0.108 0.000 2.596 216 c HA 0.195 4.793 4.570 0.046 0.000 0.414 216 c C 0.978 175.092 174.090 0.040 0.000 1.396 216 c CA -0.293 56.071 56.329 0.058 0.000 1.698 216 c CB -1.149 41.376 42.510 0.025 0.000 2.572 216 c HN 0.327 nan 8.230 nan 0.000 0.604 217 R N 3.541 124.061 120.500 0.032 0.000 2.360 217 R HA 0.181 4.549 4.340 0.046 0.000 0.318 217 R C -0.074 176.229 176.300 0.004 0.000 0.950 217 R CA -0.261 55.852 56.100 0.021 0.000 0.837 217 R CB 0.178 30.495 30.300 0.027 0.000 1.165 217 R HN 0.880 nan 8.270 nan 0.000 0.458 218 N N 2.785 121.485 118.700 -0.000 0.000 2.740 218 N HA -0.158 4.609 4.740 0.046 0.000 0.248 218 N C -1.342 174.160 175.510 -0.014 0.000 1.062 218 N CA 1.173 54.218 53.050 -0.007 0.000 0.704 218 N CB -0.447 38.036 38.487 -0.008 0.000 0.968 218 N HN 0.620 nan 8.380 nan 0.000 0.547 219 K N 0.196 120.589 120.400 -0.013 0.000 2.340 219 K HA 0.496 4.844 4.320 0.046 0.000 0.244 219 K C 0.461 177.057 176.600 -0.006 0.000 0.973 219 K CA -0.804 55.468 56.287 -0.024 0.000 0.828 219 K CB 1.639 34.120 32.500 -0.032 0.000 1.226 219 K HN -0.074 nan 8.250 nan 0.000 0.437 220 I N 3.977 124.543 120.570 -0.007 0.000 2.337 220 I HA 0.059 4.256 4.170 0.046 0.000 0.291 220 I C 1.162 177.325 176.117 0.076 0.000 1.046 220 I CA -0.433 60.901 61.300 0.056 0.000 1.324 220 I CB -0.385 37.664 38.000 0.082 0.000 1.409 220 I HN 0.590 nan 8.210 nan 0.000 0.494 221 I N 0.000 120.641 120.570 0.118 0.000 2.984 221 I HA 0.000 4.198 4.170 0.046 0.000 0.288 221 I CA 0.000 61.365 61.300 0.109 0.000 1.566 221 I CB 0.000 38.127 38.000 0.211 0.000 1.214 221 I HN 0.000 nan 8.210 nan 0.000 0.494