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 3k8i_1_A DATA FIRST_RESID 27 DATA SEQUENCE SGAWKASVDP LGVVGSGADV YLYFPVAGNE NLISRIIENH ESKADIKKIV DATA SEQUENCE DRTTAVYGAF FARSKEFRLF GSGSYPYAFT NLIFSRSDGW ASTKTEHGIT DATA SEQUENCE YYESEHTDVS IPAPHFSCVI FGSSKRERMS KMLSRLVNPD RPQLPPRFEK DATA SEQUENCE ECTSEGTSQT VALYIKNGGH FITKLLNFPQ LNLPLGAMEL YLTARRNEYL DATA SEQUENCE YTLSLQLXXX XXXFPIQFLI SRVLNAHIHV EGDRLIIEDG TISAERLASV DATA SEQUENCE ISS 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 27 S HA 0.000 nan 4.470 nan 0.000 0.327 27 S C 0.000 174.660 174.600 0.099 0.000 1.055 27 S CA 0.000 58.313 58.200 0.189 0.000 1.107 27 S CB 0.000 63.367 63.200 0.279 0.000 0.593 28 G N 2.126 110.952 108.800 0.043 0.000 2.220 28 G HA2 -0.174 3.813 3.960 0.044 0.000 0.269 28 G HA3 -0.174 3.813 3.960 0.044 0.000 0.269 28 G C 1.211 175.890 174.900 -0.369 0.000 0.977 28 G CA 1.204 46.100 45.100 -0.340 0.000 0.634 28 G HN 1.723 nan 8.290 nan 0.000 0.539 29 A N 0.809 123.563 122.820 -0.111 0.000 1.969 29 A HA 0.129 4.476 4.320 0.044 0.000 0.218 29 A C 2.119 179.705 177.584 0.004 0.000 1.169 29 A CA 2.016 54.038 52.037 -0.025 0.000 0.635 29 A CB -0.847 18.193 19.000 0.068 0.000 0.810 29 A HN 1.322 nan 8.150 nan 0.000 0.445 30 W N -0.100 121.231 121.300 0.052 0.000 2.402 30 W HA -0.021 4.665 4.660 0.044 0.000 0.286 30 W C 1.299 177.871 176.519 0.088 0.000 1.221 30 W CA 1.178 58.556 57.345 0.055 0.000 1.257 30 W CB -0.695 28.796 29.460 0.051 0.000 1.120 30 W HN 0.222 nan 8.180 nan 0.000 0.551 31 K N 1.133 121.062 120.400 -0.785 0.000 2.439 31 K HA 0.033 4.379 4.320 0.044 0.000 0.197 31 K C 2.278 178.768 176.600 -0.185 0.000 1.041 31 K CA 0.827 56.718 56.287 -0.661 0.000 0.970 31 K CB -0.111 31.769 32.500 -1.033 0.000 0.773 31 K HN 0.134 nan 8.250 nan 0.000 0.479 32 A N 0.379 123.120 122.820 -0.131 0.000 1.902 32 A HA -0.042 4.305 4.320 0.044 0.000 0.217 32 A C 0.968 178.554 177.584 0.005 0.000 1.181 32 A CA 1.309 53.320 52.037 -0.044 0.000 0.623 32 A CB 0.135 19.117 19.000 -0.031 0.000 0.818 32 A HN 0.135 nan 8.150 nan 0.000 0.443 33 S N -0.253 115.462 115.700 0.024 0.000 2.293 33 S HA 0.414 4.911 4.470 0.044 0.000 0.154 33 S C -0.778 173.839 174.600 0.029 0.000 1.602 33 S CA -0.528 57.687 58.200 0.026 0.000 1.260 33 S CB 1.182 64.392 63.200 0.016 0.000 1.270 33 S HN 0.144 nan 8.310 nan 0.000 0.416 34 V N 2.488 122.417 119.914 0.025 0.000 2.461 34 V HA 0.287 4.434 4.120 0.044 0.000 0.275 34 V C 0.041 176.032 176.094 -0.172 0.000 1.047 34 V CA -0.481 61.789 62.300 -0.049 0.000 0.955 34 V CB 1.261 33.020 31.823 -0.106 0.000 0.988 34 V HN 0.603 nan 8.190 nan 0.000 0.471 35 D N 6.489 126.759 120.400 -0.216 0.000 2.412 35 D HA 0.386 5.053 4.640 0.044 0.000 0.224 35 D C -1.678 174.324 176.300 -0.497 0.000 1.093 35 D CA -2.057 51.774 54.000 -0.281 0.000 0.850 35 D CB 2.145 42.849 40.800 -0.161 0.000 1.046 35 D HN 0.178 nan 8.370 nan 0.000 0.507 36 P HA -0.100 nan 4.420 nan 0.000 0.215 36 P C 1.533 178.477 177.300 -0.593 0.000 1.153 36 P CA 0.838 63.161 63.100 -1.294 0.000 0.853 36 P CB 0.281 30.834 31.700 -1.912 0.000 0.788 37 L N -1.281 119.745 121.223 -0.328 0.000 2.083 37 L HA -0.080 4.286 4.340 0.044 0.000 0.209 37 L C 2.599 179.474 176.870 0.008 0.000 1.083 37 L CA 1.749 56.574 54.840 -0.024 0.000 0.752 37 L CB -1.508 40.560 42.059 0.015 0.000 0.899 37 L HN 0.066 nan 8.230 nan 0.000 0.433 38 G N -0.776 107.980 108.800 -0.073 0.000 2.443 38 G HA2 -0.128 3.858 3.960 0.044 0.000 0.219 38 G HA3 -0.128 3.858 3.960 0.044 0.000 0.219 38 G C 1.514 176.414 174.900 -0.000 0.000 1.131 38 G CA 0.792 45.875 45.100 -0.029 0.000 0.775 38 G HN 0.218 nan 8.290 nan 0.000 0.547 39 V N 1.028 120.915 119.914 -0.045 0.000 2.446 39 V HA -0.117 4.030 4.120 0.044 0.000 0.244 39 V C 3.097 179.272 176.094 0.135 0.000 1.039 39 V CA 1.433 63.748 62.300 0.026 0.000 1.045 39 V CB -0.018 31.810 31.823 0.009 0.000 0.681 39 V HN 0.359 nan 8.190 nan 0.000 0.459 40 V N -0.525 119.505 119.914 0.194 0.000 2.490 40 V HA 0.313 4.459 4.120 0.044 0.000 0.250 40 V C 1.055 177.358 176.094 0.348 0.000 1.061 40 V CA 1.114 63.600 62.300 0.311 0.000 1.064 40 V CB -1.425 30.637 31.823 0.399 0.000 0.670 40 V HN 1.000 nan 8.190 nan 0.000 0.461 41 G N 0.121 109.113 108.800 0.319 0.000 2.576 41 G HA2 0.177 4.164 3.960 0.044 0.000 0.686 41 G HA3 0.177 4.164 3.960 0.044 0.000 0.686 41 G C -0.394 174.765 174.900 0.433 0.000 1.242 41 G CA -0.259 45.038 45.100 0.328 0.000 0.819 41 G HN 1.467 nan 8.290 nan 0.000 0.655 42 S N 0.002 115.885 115.700 0.306 0.000 2.645 42 S HA 0.770 5.266 4.470 0.044 0.000 0.266 42 S C 1.563 176.369 174.600 0.342 0.000 1.258 42 S CA 0.844 59.218 58.200 0.291 0.000 0.990 42 S CB 1.689 64.977 63.200 0.147 0.000 0.967 42 S HN 2.881 nan 8.310 nan 0.000 0.556 43 G N -0.656 108.297 108.800 0.255 0.000 2.175 43 G HA2 0.027 4.013 3.960 0.044 0.000 0.244 43 G HA3 0.027 4.013 3.960 0.044 0.000 0.244 43 G C 0.285 175.181 174.900 -0.007 0.000 0.982 43 G CA 0.027 45.232 45.100 0.174 0.000 0.641 43 G HN 1.473 nan 8.290 nan 0.000 0.527 44 A N -0.097 122.533 122.820 -0.318 0.000 2.313 44 A HA 0.616 4.963 4.320 0.044 0.000 0.261 44 A C 1.140 178.338 177.584 -0.642 0.000 1.090 44 A CA 0.669 52.026 52.037 -1.134 0.000 0.807 44 A CB 0.416 18.221 19.000 -1.992 0.000 1.055 44 A HN 0.147 nan 8.150 nan 0.000 0.492 45 D N -0.736 119.260 120.400 -0.674 0.000 2.216 45 D HA 0.107 4.773 4.640 0.044 0.000 0.208 45 D C -0.059 176.001 176.300 -0.401 0.000 0.960 45 D CA 1.330 55.093 54.000 -0.394 0.000 0.861 45 D CB 0.322 40.964 40.800 -0.263 0.000 0.985 45 D HN 0.210 nan 8.370 nan 0.000 0.493 46 V N 0.857 120.505 119.914 -0.444 0.000 2.709 46 V HA 0.304 4.451 4.120 0.044 0.000 0.308 46 V C -1.202 174.643 176.094 -0.415 0.000 1.062 46 V CA -0.865 61.225 62.300 -0.350 0.000 0.901 46 V CB 1.895 33.611 31.823 -0.179 0.000 1.003 46 V HN -0.047 nan 8.190 nan 0.000 0.425 47 Y N 3.969 124.187 120.300 -0.137 0.000 2.429 47 Y HA 0.792 5.367 4.550 0.043 0.000 0.342 47 Y C -0.299 175.749 175.900 0.246 0.000 1.004 47 Y CA -0.745 57.363 58.100 0.013 0.000 1.075 47 Y CB 2.123 40.480 38.460 -0.172 0.000 1.214 47 Y HN 0.582 nan 8.280 nan 0.000 0.455 48 L N 3.501 125.068 121.223 0.574 0.000 2.381 48 L HA 0.564 4.930 4.340 0.044 0.000 0.268 48 L C -2.072 175.192 176.870 0.657 0.000 0.997 48 L CA -0.875 54.308 54.840 0.571 0.000 0.818 48 L CB 1.502 43.788 42.059 0.379 0.000 1.310 48 L HN 0.581 nan 8.230 nan 0.000 0.416 49 Y N 4.980 125.433 120.300 0.255 0.000 2.328 49 Y HA 0.607 5.183 4.550 0.043 0.000 0.336 49 Y C -1.836 174.059 175.900 -0.008 0.000 0.960 49 Y CA -1.069 57.001 58.100 -0.051 0.000 1.134 49 Y CB 1.453 39.658 38.460 -0.426 0.000 1.166 49 Y HN 0.568 nan 8.280 nan 0.000 0.464 50 F N 9.776 129.332 119.950 -0.657 0.000 2.646 50 F HA 0.532 5.085 4.527 0.043 0.000 0.364 50 F C -2.713 172.688 175.800 -0.665 0.000 1.137 50 F CA -2.809 54.892 58.000 -0.499 0.000 1.085 50 F CB 1.351 40.235 39.000 -0.194 0.000 1.331 50 F HN 0.324 nan 8.300 nan 0.000 0.472 51 P HA 0.139 nan 4.420 nan 0.000 0.285 51 P C 0.507 177.757 177.300 -0.082 0.000 1.259 51 P CA -0.030 62.841 63.100 -0.381 0.000 0.794 51 P CB 2.448 33.951 31.700 -0.328 0.000 0.940 52 V N 2.712 122.655 119.914 0.050 0.000 2.323 52 V HA -0.102 4.044 4.120 0.044 0.000 0.244 52 V C 1.466 177.604 176.094 0.074 0.000 1.041 52 V CA 1.847 64.227 62.300 0.134 0.000 1.025 52 V CB -1.064 30.823 31.823 0.107 0.000 0.656 52 V HN 0.668 nan 8.190 nan 0.000 0.451 53 A N 0.027 122.865 122.820 0.030 0.000 2.488 53 A HA 0.464 4.810 4.320 0.044 0.000 0.249 53 A C 1.472 179.061 177.584 0.008 0.000 1.083 53 A CA 0.658 52.706 52.037 0.020 0.000 0.768 53 A CB -0.420 18.587 19.000 0.011 0.000 1.017 53 A HN 1.369 nan 8.150 nan 0.000 0.496 54 G N 1.953 110.760 108.800 0.011 0.000 2.176 54 G HA2 -0.223 3.764 3.960 0.044 0.000 0.253 54 G HA3 -0.223 3.764 3.960 0.044 0.000 0.253 54 G C 0.364 175.278 174.900 0.023 0.000 0.979 54 G CA 0.437 45.535 45.100 -0.004 0.000 0.641 54 G HN 0.772 nan 8.290 nan 0.000 0.530 55 N N -0.064 118.679 118.700 0.072 0.000 2.160 55 N HA 0.178 4.945 4.740 0.044 0.000 0.226 55 N C 1.333 176.958 175.510 0.191 0.000 1.256 55 N CA 0.505 53.654 53.050 0.164 0.000 0.890 55 N CB 0.497 39.046 38.487 0.104 0.000 1.116 55 N HN 0.441 nan 8.380 nan 0.000 0.517 56 E N 1.314 121.588 120.200 0.124 0.000 2.085 56 E HA -0.194 4.182 4.350 0.044 0.000 0.194 56 E C 1.660 178.320 176.600 0.099 0.000 0.994 56 E CA 1.216 57.676 56.400 0.101 0.000 0.801 56 E CB -0.135 29.602 29.700 0.061 0.000 0.743 56 E HN 0.345 nan 8.360 nan 0.000 0.453 57 N N 0.513 119.271 118.700 0.098 0.000 2.036 57 N HA -0.217 4.550 4.740 0.044 0.000 0.195 57 N C 1.684 177.270 175.510 0.127 0.000 1.037 57 N CA 1.317 54.425 53.050 0.098 0.000 0.855 57 N CB -0.304 38.237 38.487 0.089 0.000 1.033 57 N HN 0.182 nan 8.380 nan 0.000 0.423 58 L N 0.435 121.772 121.223 0.189 0.000 1.994 58 L HA 0.051 4.418 4.340 0.044 0.000 0.208 58 L C 2.156 179.106 176.870 0.133 0.000 1.071 58 L CA 1.460 56.411 54.840 0.185 0.000 0.745 58 L CB -0.761 41.433 42.059 0.225 0.000 0.892 58 L HN 0.365 nan 8.230 nan 0.000 0.431 59 I N -0.807 119.856 120.570 0.154 0.000 2.145 59 I HA -0.412 3.785 4.170 0.044 0.000 0.244 59 I C 2.454 178.594 176.117 0.038 0.000 1.075 59 I CA 1.689 63.033 61.300 0.074 0.000 1.332 59 I CB -0.665 37.374 38.000 0.066 0.000 1.033 59 I HN 0.271 nan 8.210 nan 0.000 0.410 60 S N 0.306 116.037 115.700 0.053 0.000 2.359 60 S HA -0.208 4.289 4.470 0.044 0.000 0.224 60 S C 2.032 176.655 174.600 0.038 0.000 1.035 60 S CA 1.414 59.637 58.200 0.039 0.000 1.018 60 S CB -0.340 62.885 63.200 0.043 0.000 0.876 60 S HN 0.377 nan 8.310 nan 0.000 0.448 61 R N 0.620 121.149 120.500 0.049 0.000 2.083 61 R HA -0.046 4.321 4.340 0.044 0.000 0.237 61 R C 2.263 178.583 176.300 0.033 0.000 1.137 61 R CA 1.615 57.741 56.100 0.044 0.000 0.951 61 R CB -0.628 29.705 30.300 0.054 0.000 0.851 61 R HN 0.412 nan 8.270 nan 0.000 0.434 62 I N 0.011 120.599 120.570 0.029 0.000 2.286 62 I HA -0.232 3.964 4.170 0.044 0.000 0.248 62 I C 1.795 177.923 176.117 0.018 0.000 1.115 62 I CA 1.109 62.418 61.300 0.014 0.000 1.392 62 I CB -0.019 37.978 38.000 -0.006 0.000 1.065 62 I HN 0.098 nan 8.210 nan 0.000 0.418 63 I N -0.029 120.548 120.570 0.011 0.000 3.941 63 I HA 0.005 4.201 4.170 0.044 0.000 0.335 63 I C 1.877 178.019 176.117 0.042 0.000 1.402 63 I CA 0.530 61.837 61.300 0.012 0.000 1.112 63 I CB -0.268 37.702 38.000 -0.050 0.000 1.043 63 I HN 0.068 nan 8.210 nan 0.000 0.395 64 E N 0.493 120.718 120.200 0.041 0.000 2.204 64 E HA -0.104 4.272 4.350 0.044 0.000 0.194 64 E C 0.055 176.686 176.600 0.051 0.000 0.989 64 E CA 0.612 57.036 56.400 0.041 0.000 0.824 64 E CB 0.196 29.916 29.700 0.033 0.000 0.756 64 E HN 0.328 nan 8.360 nan 0.000 0.477 65 N N 0.620 119.357 118.700 0.061 0.000 2.699 65 N HA 0.184 4.950 4.740 0.044 0.000 0.232 65 N C -1.150 174.427 175.510 0.112 0.000 1.027 65 N CA -0.041 53.044 53.050 0.059 0.000 0.920 65 N CB 0.718 39.222 38.487 0.029 0.000 1.148 65 N HN 0.144 nan 8.380 nan 0.000 0.509 66 H N -0.358 118.711 119.070 -0.001 0.000 2.918 66 H HA 0.245 4.827 4.556 0.044 0.000 0.303 66 H C -0.217 175.112 175.328 0.001 0.000 1.380 66 H CA -0.286 55.762 56.048 -0.000 0.000 1.134 66 H CB 1.568 31.329 29.762 -0.002 0.000 1.842 66 H HN 0.321 nan 8.280 nan 0.000 0.533 67 E N -0.174 120.088 120.200 0.104 0.000 2.389 67 E HA 0.085 4.461 4.350 0.044 0.000 0.199 67 E C 0.569 177.264 176.600 0.158 0.000 0.978 67 E CA 0.224 56.683 56.400 0.098 0.000 0.912 67 E CB 0.539 30.252 29.700 0.022 0.000 0.907 67 E HN 0.249 nan 8.360 nan 0.000 0.494 68 S N 1.414 117.296 115.700 0.303 0.000 2.597 68 S HA 0.006 4.502 4.470 0.044 0.000 0.224 68 S C 1.458 176.070 174.600 0.020 0.000 0.955 68 S CA -0.117 58.150 58.200 0.111 0.000 0.933 68 S CB 0.083 63.321 63.200 0.063 0.000 0.788 68 S HN 0.259 nan 8.310 nan 0.000 0.488 69 K N 1.869 122.301 120.400 0.054 0.000 2.127 69 K HA -0.160 4.187 4.320 0.044 0.000 0.208 69 K C 1.998 178.600 176.600 0.002 0.000 1.047 69 K CA 1.634 57.931 56.287 0.016 0.000 0.927 69 K CB -0.522 32.006 32.500 0.046 0.000 0.716 69 K HN 0.290 nan 8.250 nan 0.000 0.450 70 A N 1.888 124.714 122.820 0.009 0.000 1.872 70 A HA -0.150 4.197 4.320 0.044 0.000 0.214 70 A C 1.649 179.237 177.584 0.007 0.000 1.187 70 A CA 1.731 53.773 52.037 0.009 0.000 0.614 70 A CB -0.408 18.596 19.000 0.007 0.000 0.826 70 A HN 0.323 nan 8.150 nan 0.000 0.442 71 D N -0.031 120.359 120.400 -0.015 0.000 2.149 71 D HA -0.055 4.611 4.640 0.044 0.000 0.201 71 D C 1.815 178.107 176.300 -0.013 0.000 0.972 71 D CA 0.889 54.870 54.000 -0.032 0.000 0.835 71 D CB -0.287 40.457 40.800 -0.094 0.000 0.966 71 D HN 0.499 nan 8.370 nan 0.000 0.476 72 I N 0.618 121.159 120.570 -0.047 0.000 2.226 72 I HA -0.231 3.965 4.170 0.044 0.000 0.245 72 I C 2.370 178.480 176.117 -0.011 0.000 1.100 72 I CA 0.965 62.228 61.300 -0.062 0.000 1.374 72 I CB -0.098 37.818 38.000 -0.140 0.000 1.057 72 I HN -0.062 nan 8.210 nan 0.000 0.413 73 K N 1.366 121.768 120.400 0.002 0.000 2.097 73 K HA -0.187 4.159 4.320 0.044 0.000 0.206 73 K C 2.082 178.709 176.600 0.046 0.000 1.049 73 K CA 1.378 57.676 56.287 0.019 0.000 0.933 73 K CB 0.085 32.595 32.500 0.017 0.000 0.717 73 K HN 0.197 nan 8.250 nan 0.000 0.442 74 K N 0.329 120.783 120.400 0.089 0.000 2.097 74 K HA -0.099 4.248 4.320 0.044 0.000 0.206 74 K C 2.023 178.737 176.600 0.189 0.000 1.049 74 K CA 1.395 57.781 56.287 0.165 0.000 0.933 74 K CB -0.071 32.613 32.500 0.306 0.000 0.717 74 K HN 0.174 nan 8.250 nan 0.000 0.442 75 I N 0.405 121.117 120.570 0.237 0.000 2.252 75 I HA -0.245 3.951 4.170 0.044 0.000 0.245 75 I C 2.142 178.326 176.117 0.111 0.000 1.102 75 I CA 0.872 62.308 61.300 0.228 0.000 1.385 75 I CB -0.196 37.895 38.000 0.151 0.000 1.064 75 I HN -0.078 nan 8.210 nan 0.000 0.414 76 V N 0.870 120.817 119.914 0.055 0.000 2.332 76 V HA -0.309 3.838 4.120 0.044 0.000 0.248 76 V C 1.959 178.061 176.094 0.014 0.000 1.055 76 V CA 2.018 64.338 62.300 0.033 0.000 1.038 76 V CB -0.693 31.139 31.823 0.015 0.000 0.651 76 V HN 0.401 nan 8.190 nan 0.000 0.450 77 D N -0.178 120.216 120.400 -0.009 0.000 2.265 77 D HA -0.116 4.550 4.640 0.044 0.000 0.208 77 D C 2.147 178.380 176.300 -0.110 0.000 0.977 77 D CA 0.821 54.791 54.000 -0.050 0.000 0.871 77 D CB -0.187 40.580 40.800 -0.055 0.000 0.925 77 D HN 0.282 nan 8.370 nan 0.000 0.485 78 R N -0.298 120.117 120.500 -0.141 0.000 2.334 78 R HA 0.175 4.542 4.340 0.044 0.000 0.216 78 R C 0.089 176.273 176.300 -0.193 0.000 0.905 78 R CA 0.136 56.082 56.100 -0.256 0.000 1.064 78 R CB 0.045 30.092 30.300 -0.421 0.000 1.046 78 R HN 0.024 nan 8.270 nan 0.000 0.508 79 T N 0.171 114.711 114.554 -0.022 0.000 2.792 79 T HA 0.251 4.628 4.350 0.044 0.000 0.280 79 T C 0.870 175.603 174.700 0.055 0.000 0.990 79 T CA -0.335 61.810 62.100 0.076 0.000 0.960 79 T CB 2.502 71.484 68.868 0.190 0.000 0.939 79 T HN -0.065 nan 8.240 nan 0.000 0.439 80 T N 2.075 116.674 114.554 0.075 0.000 2.814 80 T HA 0.421 4.798 4.350 0.044 0.000 0.254 80 T C 0.713 175.465 174.700 0.086 0.000 1.037 80 T CA 0.474 62.621 62.100 0.078 0.000 1.143 80 T CB 0.110 69.037 68.868 0.098 0.000 0.866 80 T HN 0.793 nan 8.240 nan 0.000 0.431 81 A N 0.399 123.301 122.820 0.136 0.000 2.547 81 A HA 0.655 5.001 4.320 0.044 0.000 0.297 81 A C -1.428 176.204 177.584 0.080 0.000 1.056 81 A CA -0.615 51.422 52.037 0.000 0.000 0.688 81 A CB 1.469 20.400 19.000 -0.114 0.000 1.282 81 A HN 0.093 nan 8.150 nan 0.000 0.400 82 V N 2.041 121.928 119.914 -0.045 0.000 2.435 82 V HA 0.472 4.618 4.120 0.044 0.000 0.290 82 V C -1.148 174.951 176.094 0.008 0.000 1.030 82 V CA -0.262 62.106 62.300 0.114 0.000 0.881 82 V CB 0.958 32.844 31.823 0.106 0.000 0.983 82 V HN 0.742 nan 8.190 nan 0.000 0.445 83 Y N 2.304 122.853 120.300 0.416 0.000 2.335 83 Y HA 0.760 5.337 4.550 0.045 0.000 0.338 83 Y C 0.700 176.860 175.900 0.434 0.000 0.977 83 Y CA -0.571 57.806 58.100 0.462 0.000 1.114 83 Y CB 2.162 40.888 38.460 0.443 0.000 1.182 83 Y HN 0.734 nan 8.280 nan 0.000 0.463 84 G N 0.764 109.896 108.800 0.553 0.000 2.574 84 G HA2 0.798 4.784 3.960 0.044 0.000 0.299 84 G HA3 0.798 4.784 3.960 0.044 0.000 0.299 84 G C -1.775 173.330 174.900 0.340 0.000 1.298 84 G CA -1.072 44.298 45.100 0.450 0.000 0.952 84 G HN 0.796 nan 8.290 nan 0.000 0.477 85 A N 0.266 123.216 122.820 0.216 0.000 2.459 85 A HA 0.675 5.021 4.320 0.044 0.000 0.296 85 A C -1.832 175.666 177.584 -0.143 0.000 1.039 85 A CA -0.582 51.332 52.037 -0.204 0.000 0.698 85 A CB 1.518 20.292 19.000 -0.377 0.000 1.261 85 A HN 1.268 nan 8.150 nan 0.000 0.405 86 F N 2.334 121.942 119.950 -0.571 0.000 2.436 86 F HA 0.795 5.348 4.527 0.045 0.000 0.340 86 F C -1.546 173.836 175.800 -0.698 0.000 1.113 86 F CA -1.551 56.066 58.000 -0.639 0.000 1.022 86 F CB 0.916 39.478 39.000 -0.730 0.000 1.128 86 F HN 0.398 nan 8.300 nan 0.000 0.466 87 F N 5.800 125.078 119.950 -1.120 0.000 2.347 87 F HA 0.495 5.049 4.527 0.046 0.000 0.366 87 F C 0.964 176.011 175.800 -1.254 0.000 1.107 87 F CA -0.420 57.035 58.000 -0.908 0.000 1.058 87 F CB 1.461 40.184 39.000 -0.461 0.000 1.236 87 F HN 0.719 nan 8.300 nan 0.000 0.456 88 A N 3.937 126.155 122.820 -1.004 0.000 1.902 88 A HA -0.147 4.200 4.320 0.044 0.000 0.217 88 A C 2.418 179.852 177.584 -0.249 0.000 1.181 88 A CA 1.495 53.165 52.037 -0.613 0.000 0.623 88 A CB -0.442 18.430 19.000 -0.212 0.000 0.818 88 A HN 0.802 nan 8.150 nan 0.000 0.443 89 R N 0.418 120.816 120.500 -0.169 0.000 2.094 89 R HA -0.159 4.208 4.340 0.044 0.000 0.239 89 R C 2.041 178.296 176.300 -0.075 0.000 1.137 89 R CA 2.209 58.258 56.100 -0.086 0.000 0.943 89 R CB -0.283 29.986 30.300 -0.053 0.000 0.850 89 R HN 0.617 nan 8.270 nan 0.000 0.433 90 S N -0.044 115.604 115.700 -0.087 0.000 2.575 90 S HA 0.153 4.650 4.470 0.044 0.000 0.215 90 S C -0.055 174.520 174.600 -0.042 0.000 0.966 90 S CA -0.241 57.919 58.200 -0.067 0.000 0.911 90 S CB 0.169 63.310 63.200 -0.098 0.000 0.780 90 S HN 0.277 nan 8.310 nan 0.000 0.514 91 K N 1.928 122.287 120.400 -0.070 0.000 4.007 91 K HA -0.201 4.145 4.320 0.044 0.000 0.279 91 K C -0.383 176.279 176.600 0.104 0.000 0.919 91 K CA 1.142 57.445 56.287 0.027 0.000 0.800 91 K CB -1.580 30.970 32.500 0.083 0.000 1.572 91 K HN 0.942 nan 8.250 nan 0.000 0.443 92 E N 0.242 120.463 120.200 0.036 0.000 2.383 92 E HA 0.593 4.969 4.350 0.044 0.000 0.275 92 E C -1.013 175.694 176.600 0.179 0.000 0.918 92 E CA -1.066 55.439 56.400 0.175 0.000 0.764 92 E CB 1.239 31.003 29.700 0.106 0.000 1.252 92 E HN 0.057 nan 8.360 nan 0.000 0.449 93 F N 0.711 120.798 119.950 0.227 0.000 2.482 93 F HA 0.522 5.075 4.527 0.042 0.000 0.331 93 F C 0.233 176.275 175.800 0.403 0.000 1.115 93 F CA -0.972 57.196 58.000 0.280 0.000 0.955 93 F CB 2.078 41.059 39.000 -0.032 0.000 1.136 93 F HN 0.164 nan 8.300 nan 0.000 0.452 94 R N 3.564 124.400 120.500 0.560 0.000 2.437 94 R HA 0.658 5.024 4.340 0.044 0.000 0.310 94 R C -1.659 174.923 176.300 0.470 0.000 0.955 94 R CA -1.039 55.341 56.100 0.467 0.000 0.851 94 R CB 1.780 32.304 30.300 0.372 0.000 1.161 94 R HN 0.356 nan 8.270 nan 0.000 0.446 95 L N 3.446 124.920 121.223 0.418 0.000 2.346 95 L HA 0.483 4.850 4.340 0.044 0.000 0.276 95 L C -0.777 176.319 176.870 0.377 0.000 1.006 95 L CA -0.704 54.371 54.840 0.393 0.000 0.817 95 L CB 1.233 43.470 42.059 0.297 0.000 1.272 95 L HN 0.525 nan 8.230 nan 0.000 0.421 96 F N 1.508 121.645 119.950 0.311 0.000 2.427 96 F HA 0.732 5.285 4.527 0.044 0.000 0.348 96 F C 0.496 176.530 175.800 0.390 0.000 1.125 96 F CA -0.521 57.654 58.000 0.292 0.000 0.989 96 F CB 1.461 40.600 39.000 0.233 0.000 1.165 96 F HN 0.499 nan 8.300 nan 0.000 0.442 97 G N 3.692 112.539 108.800 0.078 0.000 2.319 97 G HA2 0.371 4.357 3.960 0.044 0.000 0.308 97 G HA3 0.371 4.357 3.960 0.044 0.000 0.308 97 G C -1.011 174.087 174.900 0.329 0.000 1.117 97 G CA -0.555 44.697 45.100 0.252 0.000 0.903 97 G HN 0.659 nan 8.290 nan 0.000 0.436 98 S N 1.804 117.853 115.700 0.581 0.000 2.475 98 S HA 0.833 5.329 4.470 0.044 0.000 0.281 98 S C 0.714 175.514 174.600 0.334 0.000 1.198 98 S CA 0.421 58.971 58.200 0.582 0.000 1.063 98 S CB 0.863 64.489 63.200 0.711 0.000 0.972 98 S HN 1.372 nan 8.310 nan 0.000 0.486 99 G N 2.183 111.057 108.800 0.124 0.000 2.565 99 G HA2 0.440 4.426 3.960 0.044 0.000 0.142 99 G HA3 0.440 4.426 3.960 0.044 0.000 0.142 99 G C -1.147 173.443 174.900 -0.516 0.000 1.181 99 G CA -0.013 44.917 45.100 -0.283 0.000 1.066 99 G HN 1.031 nan 8.290 nan 0.000 0.530 100 S N -0.327 114.805 115.700 -0.945 0.000 2.775 100 S HA 0.637 5.134 4.470 0.044 0.000 0.277 100 S C -1.868 172.303 174.600 -0.716 0.000 1.156 100 S CA -0.541 57.305 58.200 -0.590 0.000 1.081 100 S CB 0.242 63.254 63.200 -0.313 0.000 1.054 100 S HN 0.630 nan 8.310 nan 0.000 0.482 101 Y N 3.723 124.033 120.300 0.016 0.000 2.658 101 Y HA 0.399 4.975 4.550 0.044 0.000 0.362 101 Y C -2.537 173.440 175.900 0.128 0.000 1.017 101 Y CA -2.369 55.781 58.100 0.083 0.000 1.134 101 Y CB 0.074 38.599 38.460 0.108 0.000 1.144 101 Y HN 0.402 nan 8.280 nan 0.000 0.655 102 P HA -0.022 nan 4.420 nan 0.000 0.270 102 P C 0.998 178.466 177.300 0.280 0.000 1.223 102 P CA -0.066 63.148 63.100 0.189 0.000 0.785 102 P CB 1.029 32.807 31.700 0.130 0.000 0.923 103 Y N 1.885 122.254 120.300 0.116 0.000 2.151 103 Y HA -0.315 4.262 4.550 0.044 0.000 0.284 103 Y C 2.296 178.268 175.900 0.120 0.000 1.166 103 Y CA 1.910 60.079 58.100 0.115 0.000 1.163 103 Y CB -0.421 38.085 38.460 0.078 0.000 0.974 103 Y HN 0.416 nan 8.280 nan 0.000 0.511 104 A N -0.132 122.728 122.820 0.066 0.000 1.908 104 A HA -0.271 4.076 4.320 0.044 0.000 0.218 104 A C 2.063 179.651 177.584 0.008 0.000 1.181 104 A CA 1.761 53.789 52.037 -0.015 0.000 0.627 104 A CB -1.402 17.636 19.000 0.063 0.000 0.818 104 A HN 0.688 nan 8.150 nan 0.000 0.445 105 F N 1.637 121.569 119.950 -0.029 0.000 2.206 105 F HA -0.125 4.428 4.527 0.044 0.000 0.298 105 F C 2.688 178.458 175.800 -0.050 0.000 1.090 105 F CA 2.264 60.251 58.000 -0.023 0.000 1.323 105 F CB -0.467 38.544 39.000 0.018 0.000 1.028 105 F HN 0.331 nan 8.300 nan 0.000 0.492 106 T N -1.900 112.629 114.554 -0.042 0.000 2.812 106 T HA -0.168 4.209 4.350 0.044 0.000 0.264 106 T C 1.855 176.411 174.700 -0.240 0.000 1.042 106 T CA 1.502 63.482 62.100 -0.199 0.000 1.140 106 T CB -0.901 67.965 68.868 -0.003 0.000 0.870 106 T HN 0.298 nan 8.240 nan 0.000 0.445 107 N N 0.979 119.536 118.700 -0.238 0.000 2.166 107 N HA -0.030 4.736 4.740 0.044 0.000 0.186 107 N C 1.863 177.310 175.510 -0.104 0.000 1.019 107 N CA 0.807 53.754 53.050 -0.171 0.000 0.856 107 N CB -0.589 37.624 38.487 -0.458 0.000 0.993 107 N HN 0.313 nan 8.380 nan 0.000 0.426 108 L N 0.379 121.477 121.223 -0.208 0.000 1.994 108 L HA -0.156 4.210 4.340 0.044 0.000 0.208 108 L C 1.761 178.466 176.870 -0.275 0.000 1.071 108 L CA 1.510 56.222 54.840 -0.213 0.000 0.745 108 L CB -0.759 41.167 42.059 -0.222 0.000 0.892 108 L HN 0.204 nan 8.230 nan 0.000 0.431 109 I N -0.188 120.110 120.570 -0.453 0.000 2.163 109 I HA -0.354 3.842 4.170 0.044 0.000 0.243 109 I C 2.632 178.559 176.117 -0.316 0.000 1.085 109 I CA 1.585 62.610 61.300 -0.458 0.000 1.347 109 I CB -1.458 36.153 38.000 -0.648 0.000 1.044 109 I HN 0.281 nan 8.210 nan 0.000 0.408 110 F N 1.328 121.032 119.950 -0.409 0.000 2.171 110 F HA -0.204 4.350 4.527 0.044 0.000 0.300 110 F C 2.748 178.472 175.800 -0.126 0.000 1.090 110 F CA 1.760 59.590 58.000 -0.284 0.000 1.293 110 F CB -0.244 38.687 39.000 -0.116 0.000 1.013 110 F HN -0.057 nan 8.300 nan 0.000 0.486 111 S N 0.027 115.589 115.700 -0.230 0.000 2.555 111 S HA -0.020 4.477 4.470 0.044 0.000 0.230 111 S C 1.988 176.441 174.600 -0.245 0.000 0.978 111 S CA 0.506 58.539 58.200 -0.279 0.000 0.934 111 S CB -0.354 62.793 63.200 -0.088 0.000 0.766 111 S HN 0.454 nan 8.310 nan 0.000 0.533 112 R N 1.017 121.379 120.500 -0.229 0.000 2.105 112 R HA 0.110 4.477 4.340 0.044 0.000 0.214 112 R C 1.105 177.309 176.300 -0.159 0.000 1.091 112 R CA 0.689 56.689 56.100 -0.168 0.000 1.007 112 R CB -0.336 29.876 30.300 -0.146 0.000 0.912 112 R HN 0.472 nan 8.270 nan 0.000 0.450 113 S N 1.505 117.087 115.700 -0.196 0.000 2.576 113 S HA 0.106 4.603 4.470 0.044 0.000 0.276 113 S C -0.368 174.218 174.600 -0.024 0.000 1.339 113 S CA -0.706 57.441 58.200 -0.088 0.000 1.039 113 S CB 1.041 64.170 63.200 -0.117 0.000 0.902 113 S HN -0.020 nan 8.310 nan 0.000 0.516 114 D N 0.390 120.836 120.400 0.077 0.000 2.217 114 D HA 0.582 5.248 4.640 0.044 0.000 0.248 114 D C 1.260 177.650 176.300 0.149 0.000 1.008 114 D CA 0.419 54.461 54.000 0.070 0.000 0.914 114 D CB 0.968 41.787 40.800 0.032 0.000 1.182 114 D HN 0.935 nan 8.370 nan 0.000 0.451 115 G N 0.062 108.901 108.800 0.064 0.000 2.179 115 G HA2 -0.258 3.728 3.960 0.044 0.000 0.260 115 G HA3 -0.258 3.728 3.960 0.044 0.000 0.260 115 G C -0.423 174.411 174.900 -0.110 0.000 0.977 115 G CA -0.142 44.936 45.100 -0.036 0.000 0.641 115 G HN 0.399 nan 8.290 nan 0.000 0.533 116 W N 0.830 122.161 121.300 0.053 0.000 2.520 116 W HA 0.778 5.464 4.660 0.043 0.000 0.323 116 W C 0.273 176.980 176.519 0.313 0.000 1.062 116 W CA 0.029 57.485 57.345 0.186 0.000 1.215 116 W CB 1.797 31.404 29.460 0.245 0.000 1.340 116 W HN 0.540 nan 8.180 nan 0.000 0.516 117 A N 2.004 125.171 122.820 0.578 0.000 2.386 117 A HA 0.857 5.203 4.320 0.044 0.000 0.308 117 A C -0.976 176.849 177.584 0.401 0.000 1.128 117 A CA -0.668 51.654 52.037 0.474 0.000 0.789 117 A CB 1.973 21.105 19.000 0.220 0.000 1.325 117 A HN 0.421 nan 8.150 nan 0.000 0.437 118 S N -0.664 115.127 115.700 0.151 0.000 2.536 118 S HA 0.768 5.264 4.470 0.044 0.000 0.271 118 S C -0.966 173.549 174.600 -0.143 0.000 1.134 118 S CA -0.010 58.063 58.200 -0.213 0.000 0.897 118 S CB 1.892 64.604 63.200 -0.814 0.000 1.094 118 S HN 1.389 nan 8.310 nan 0.000 0.473 119 T N 2.682 117.132 114.554 -0.173 0.000 2.916 119 T HA 0.522 4.899 4.350 0.044 0.000 0.305 119 T C -1.858 172.743 174.700 -0.165 0.000 1.119 119 T CA -0.624 61.398 62.100 -0.130 0.000 1.008 119 T CB 1.131 69.947 68.868 -0.087 0.000 1.129 119 T HN 0.632 nan 8.240 nan 0.000 0.480 120 K N 3.130 123.444 120.400 -0.145 0.000 2.293 120 K HA 0.442 4.789 4.320 0.044 0.000 0.267 120 K C 0.611 177.117 176.600 -0.157 0.000 1.010 120 K CA -0.727 55.474 56.287 -0.142 0.000 0.875 120 K CB 1.346 33.776 32.500 -0.116 0.000 1.106 120 K HN 0.787 nan 8.250 nan 0.000 0.450 121 T N -0.891 113.543 114.554 -0.200 0.000 2.748 121 T HA -0.022 4.354 4.350 0.044 0.000 0.304 121 T C 1.403 176.039 174.700 -0.107 0.000 1.041 121 T CA -0.309 61.665 62.100 -0.211 0.000 1.033 121 T CB 0.693 69.383 68.868 -0.297 0.000 0.995 121 T HN 0.701 nan 8.240 nan 0.000 0.536 122 E N 0.029 120.179 120.200 -0.084 0.000 2.187 122 E HA -0.299 4.077 4.350 0.044 0.000 0.199 122 E C 1.322 177.876 176.600 -0.076 0.000 1.004 122 E CA 1.881 58.242 56.400 -0.065 0.000 0.813 122 E CB -0.617 29.059 29.700 -0.040 0.000 0.736 122 E HN 0.875 nan 8.360 nan 0.000 0.468 123 H N -0.673 118.363 119.070 -0.057 0.000 2.538 123 H HA 0.258 4.841 4.556 0.044 0.000 0.286 123 H C 0.995 176.305 175.328 -0.031 0.000 1.035 123 H CA 0.475 56.505 56.048 -0.029 0.000 1.169 123 H CB 0.627 30.383 29.762 -0.011 0.000 1.417 123 H HN 0.422 nan 8.280 nan 0.000 0.567 124 G N 1.133 109.935 108.800 0.003 0.000 2.189 124 G HA2 -0.328 3.659 3.960 0.044 0.000 0.267 124 G HA3 -0.328 3.659 3.960 0.044 0.000 0.267 124 G C 0.599 175.476 174.900 -0.039 0.000 0.975 124 G CA 0.486 45.560 45.100 -0.044 0.000 0.644 124 G HN 0.554 nan 8.290 nan 0.000 0.537 125 I N 0.783 121.371 120.570 0.030 0.000 2.441 125 I HA 0.579 4.775 4.170 0.044 0.000 0.287 125 I C 0.735 176.899 176.117 0.078 0.000 1.049 125 I CA -0.102 61.241 61.300 0.071 0.000 1.381 125 I CB 0.968 39.057 38.000 0.148 0.000 1.409 125 I HN 0.179 nan 8.210 nan 0.000 0.523 126 T N 3.142 117.722 114.554 0.042 0.000 2.794 126 T HA 0.324 4.700 4.350 0.044 0.000 0.296 126 T C -0.616 174.120 174.700 0.060 0.000 0.949 126 T CA -0.239 61.819 62.100 -0.069 0.000 1.101 126 T CB 0.224 68.946 68.868 -0.244 0.000 0.905 126 T HN 0.534 nan 8.240 nan 0.000 0.516 127 Y N 2.441 122.594 120.300 -0.244 0.000 2.385 127 Y HA 0.352 4.929 4.550 0.045 0.000 0.341 127 Y C -0.206 175.570 175.900 -0.207 0.000 0.965 127 Y CA -1.417 56.609 58.100 -0.122 0.000 1.180 127 Y CB 0.814 39.242 38.460 -0.053 0.000 1.139 127 Y HN 0.632 nan 8.280 nan 0.000 0.502 128 Y N 2.106 122.489 120.300 0.138 0.000 2.310 128 Y HA 0.337 4.913 4.550 0.044 0.000 0.326 128 Y C 0.032 176.139 175.900 0.345 0.000 1.151 128 Y CA -0.665 57.565 58.100 0.217 0.000 1.195 128 Y CB 1.061 39.624 38.460 0.173 0.000 1.210 128 Y HN 0.479 nan 8.280 nan 0.000 0.483 129 E N 1.128 121.630 120.200 0.502 0.000 2.256 129 E HA 0.504 4.880 4.350 0.044 0.000 0.268 129 E C -1.108 175.430 176.600 -0.103 0.000 0.877 129 E CA -0.617 55.909 56.400 0.210 0.000 0.757 129 E CB 2.293 32.068 29.700 0.125 0.000 1.183 129 E HN 0.519 nan 8.360 nan 0.000 0.418 130 S N 0.681 116.069 115.700 -0.519 0.000 2.806 130 S HA 0.123 4.620 4.470 0.044 0.000 0.315 130 S C 0.830 175.172 174.600 -0.430 0.000 1.127 130 S CA -0.472 57.191 58.200 -0.894 0.000 0.918 130 S CB 1.045 63.232 63.200 -1.688 0.000 1.240 130 S HN 0.716 nan 8.310 nan 0.000 0.552 131 E N 0.321 120.280 120.200 -0.401 0.000 2.150 131 E HA -0.120 4.256 4.350 0.044 0.000 0.193 131 E C 0.516 176.868 176.600 -0.412 0.000 0.985 131 E CA 1.476 57.657 56.400 -0.364 0.000 0.814 131 E CB -0.207 29.264 29.700 -0.383 0.000 0.752 131 E HN 0.618 nan 8.360 nan 0.000 0.466 132 H N -0.430 118.596 119.070 -0.072 0.000 2.923 132 H HA 0.327 4.910 4.556 0.045 0.000 0.268 132 H C -0.498 174.891 175.328 0.101 0.000 1.148 132 H CA 0.275 56.341 56.048 0.030 0.000 1.146 132 H CB 1.295 31.096 29.762 0.065 0.000 1.607 132 H HN 0.040 nan 8.280 nan 0.000 0.566 133 T N 1.490 116.101 114.554 0.095 0.000 2.971 133 T HA 0.299 4.675 4.350 0.044 0.000 0.304 133 T C -0.658 174.097 174.700 0.092 0.000 1.038 133 T CA -0.888 61.295 62.100 0.138 0.000 1.007 133 T CB 2.657 71.604 68.868 0.131 0.000 1.055 133 T HN 0.010 nan 8.240 nan 0.000 0.451 134 D N 1.660 122.156 120.400 0.160 0.000 2.481 134 D HA 0.626 5.292 4.640 0.044 0.000 0.244 134 D C -0.870 175.525 176.300 0.159 0.000 1.057 134 D CA -0.414 53.689 54.000 0.172 0.000 0.848 134 D CB 2.798 43.655 40.800 0.094 0.000 1.388 134 D HN 0.235 nan 8.370 nan 0.000 0.475 135 V N 1.075 121.113 119.914 0.206 0.000 2.686 135 V HA 0.487 4.634 4.120 0.044 0.000 0.306 135 V C -0.229 175.926 176.094 0.102 0.000 1.065 135 V CA -0.652 61.707 62.300 0.098 0.000 0.894 135 V CB 1.926 33.761 31.823 0.021 0.000 1.004 135 V HN 0.746 nan 8.190 nan 0.000 0.424 136 S N 4.618 120.308 115.700 -0.017 0.000 2.599 136 S HA 0.784 5.281 4.470 0.044 0.000 0.294 136 S C -0.992 173.636 174.600 0.046 0.000 1.094 136 S CA -0.834 57.364 58.200 -0.003 0.000 0.931 136 S CB 2.259 65.321 63.200 -0.230 0.000 1.093 136 S HN 0.467 nan 8.310 nan 0.000 0.488 137 I N 2.712 123.359 120.570 0.128 0.000 2.555 137 I HA 0.305 4.502 4.170 0.044 0.000 0.275 137 I C -1.864 174.357 176.117 0.174 0.000 1.082 137 I CA -2.188 59.200 61.300 0.146 0.000 1.167 137 I CB 0.707 38.819 38.000 0.187 0.000 1.312 137 I HN 0.539 nan 8.210 nan 0.000 0.493 138 P HA 0.022 nan 4.420 nan 0.000 0.221 138 P C 0.434 177.941 177.300 0.345 0.000 1.150 138 P CA 0.875 64.123 63.100 0.246 0.000 0.800 138 P CB 0.990 32.830 31.700 0.234 0.000 0.787 139 A N -1.005 121.974 122.820 0.265 0.000 2.609 139 A HA 0.562 4.908 4.320 0.044 0.000 0.291 139 A C -2.448 174.990 177.584 -0.244 0.000 1.096 139 A CA -1.174 50.868 52.037 0.007 0.000 0.684 139 A CB 0.641 19.614 19.000 -0.044 0.000 1.282 139 A HN -0.294 nan 8.150 nan 0.000 0.412 140 P HA -0.071 nan 4.420 nan 0.000 0.226 140 P C 0.512 177.656 177.300 -0.261 0.000 1.153 140 P CA 1.222 64.172 63.100 -0.250 0.000 0.777 140 P CB 0.072 31.595 31.700 -0.295 0.000 0.794 141 H N -1.585 117.224 119.070 -0.435 0.000 2.539 141 H HA 0.244 4.826 4.556 0.044 0.000 0.269 141 H C 0.474 175.672 175.328 -0.217 0.000 0.980 141 H CA 0.028 55.843 56.048 -0.387 0.000 1.152 141 H CB -0.512 29.066 29.762 -0.306 0.000 1.407 141 H HN 0.240 nan 8.280 nan 0.000 0.564 142 F N -1.728 118.390 119.950 0.281 0.000 2.631 142 F HA 0.594 5.148 4.527 0.044 0.000 0.308 142 F C -0.142 175.680 175.800 0.037 0.000 1.097 142 F CA -1.401 56.680 58.000 0.136 0.000 0.952 142 F CB 1.492 40.366 39.000 -0.209 0.000 1.307 142 F HN -0.255 nan 8.300 nan 0.000 0.450 143 S N 0.450 116.166 115.700 0.027 0.000 2.536 143 S HA 0.798 5.294 4.470 0.044 0.000 0.298 143 S C -1.527 172.929 174.600 -0.239 0.000 1.083 143 S CA -0.411 57.687 58.200 -0.171 0.000 0.995 143 S CB 1.398 64.319 63.200 -0.465 0.000 1.058 143 S HN 0.839 nan 8.310 nan 0.000 0.488 144 C N 3.543 122.770 119.300 -0.122 0.000 2.369 144 C HA 0.784 5.270 4.460 0.044 0.000 0.322 144 C C -0.609 174.363 174.990 -0.030 0.000 1.258 144 C CA -0.607 58.388 59.018 -0.039 0.000 1.487 144 C CB 0.492 28.237 27.740 0.008 0.000 2.165 144 C HN 0.682 nan 8.230 nan 0.000 0.483 145 V N 4.946 124.872 119.914 0.020 0.000 2.588 145 V HA 0.580 4.727 4.120 0.044 0.000 0.304 145 V C -0.473 175.693 176.094 0.120 0.000 1.042 145 V CA -0.307 61.984 62.300 -0.015 0.000 0.877 145 V CB 1.826 33.558 31.823 -0.152 0.000 0.996 145 V HN 0.747 nan 8.190 nan 0.000 0.425 146 I N 6.193 126.853 120.570 0.151 0.000 2.439 146 I HA 0.582 4.779 4.170 0.044 0.000 0.285 146 I C -0.689 175.698 176.117 0.450 0.000 1.021 146 I CA -0.329 61.156 61.300 0.308 0.000 1.091 146 I CB 1.262 39.372 38.000 0.183 0.000 1.242 146 I HN 0.638 nan 8.210 nan 0.000 0.439 147 F N 3.258 123.340 119.950 0.219 0.000 2.603 147 F HA 0.996 5.549 4.527 0.045 0.000 0.317 147 F C 0.408 176.376 175.800 0.279 0.000 1.066 147 F CA -0.862 57.264 58.000 0.210 0.000 0.941 147 F CB 2.214 41.306 39.000 0.153 0.000 1.291 147 F HN 0.634 nan 8.300 nan 0.000 0.472 148 G N 1.051 110.040 108.800 0.315 0.000 2.247 148 G HA2 0.223 4.209 3.960 0.044 0.000 0.229 148 G HA3 0.223 4.209 3.960 0.044 0.000 0.229 148 G C -0.934 174.073 174.900 0.179 0.000 1.345 148 G CA -0.419 44.800 45.100 0.198 0.000 1.100 148 G HN 1.256 nan 8.290 nan 0.000 0.473 149 S N -0.498 115.284 115.700 0.136 0.000 2.626 149 S HA 0.473 4.970 4.470 0.044 0.000 0.257 149 S C 1.988 176.675 174.600 0.144 0.000 1.288 149 S CA 1.151 59.429 58.200 0.131 0.000 0.980 149 S CB 1.166 64.412 63.200 0.077 0.000 0.975 149 S HN 2.262 nan 8.310 nan 0.000 0.577 150 S N -0.261 115.511 115.700 0.120 0.000 2.500 150 S HA -0.023 4.474 4.470 0.044 0.000 0.239 150 S C 1.145 175.775 174.600 0.050 0.000 0.989 150 S CA 0.720 58.967 58.200 0.079 0.000 0.951 150 S CB -0.464 62.770 63.200 0.057 0.000 0.759 150 S HN 0.645 nan 8.310 nan 0.000 0.523 151 K N 1.839 122.264 120.400 0.042 0.000 2.404 151 K HA 0.197 4.544 4.320 0.044 0.000 0.194 151 K C 0.808 177.409 176.600 0.001 0.000 1.023 151 K CA -0.296 55.999 56.287 0.014 0.000 1.094 151 K CB 0.040 32.540 32.500 0.001 0.000 0.841 151 K HN 0.709 nan 8.250 nan 0.000 0.523 152 R N 0.641 121.160 120.500 0.032 0.000 2.734 152 R HA 0.081 4.448 4.340 0.044 0.000 0.266 152 R C -0.158 176.139 176.300 -0.006 0.000 1.044 152 R CA -0.293 55.822 56.100 0.025 0.000 1.128 152 R CB 0.260 30.620 30.300 0.101 0.000 1.010 152 R HN 0.040 nan 8.270 nan 0.000 0.461 153 E N 1.629 121.800 120.200 -0.050 0.000 2.442 153 E HA -0.059 4.317 4.350 0.044 0.000 0.262 153 E C -0.425 176.171 176.600 -0.006 0.000 1.004 153 E CA -0.128 56.236 56.400 -0.059 0.000 0.928 153 E CB 0.660 30.292 29.700 -0.113 0.000 0.937 153 E HN 0.377 nan 8.360 nan 0.000 0.446 154 R N 3.331 123.830 120.500 -0.001 0.000 2.489 154 R HA -0.027 4.339 4.340 0.044 0.000 0.287 154 R C 1.137 177.450 176.300 0.022 0.000 1.053 154 R CA -0.348 55.770 56.100 0.029 0.000 1.036 154 R CB 0.403 30.726 30.300 0.038 0.000 0.966 154 R HN 0.669 nan 8.270 nan 0.000 0.432 155 M N 2.678 122.288 119.600 0.017 0.000 2.089 155 M HA -0.255 4.252 4.480 0.044 0.000 0.257 155 M C 2.152 178.426 176.300 -0.044 0.000 1.071 155 M CA 2.178 57.424 55.300 -0.089 0.000 1.096 155 M CB -0.648 31.747 32.600 -0.341 0.000 1.330 155 M HN 0.655 nan 8.290 nan 0.000 0.403 156 S N -0.616 115.160 115.700 0.127 0.000 2.402 156 S HA -0.251 4.246 4.470 0.044 0.000 0.233 156 S C 2.091 176.721 174.600 0.050 0.000 1.030 156 S CA 2.033 60.329 58.200 0.161 0.000 1.003 156 S CB -0.459 62.851 63.200 0.183 0.000 0.813 156 S HN 0.663 nan 8.310 nan 0.000 0.477 157 K N 0.142 120.558 120.400 0.026 0.000 2.031 157 K HA 0.029 4.376 4.320 0.044 0.000 0.205 157 K C 2.396 178.990 176.600 -0.011 0.000 1.049 157 K CA 1.319 57.606 56.287 -0.001 0.000 0.939 157 K CB -0.329 32.163 32.500 -0.012 0.000 0.717 157 K HN 0.505 nan 8.250 nan 0.000 0.438 158 M N 0.514 120.108 119.600 -0.010 0.000 2.108 158 M HA -0.189 4.317 4.480 0.044 0.000 0.261 158 M C 1.471 177.771 176.300 -0.001 0.000 1.066 158 M CA 1.387 56.689 55.300 0.004 0.000 1.107 158 M CB 0.009 32.621 32.600 0.020 0.000 1.356 158 M HN 0.153 nan 8.290 nan 0.000 0.406 159 L N 0.394 121.602 121.223 -0.025 0.000 2.201 159 L HA -0.112 4.255 4.340 0.044 0.000 0.212 159 L C 2.789 179.603 176.870 -0.094 0.000 1.105 159 L CA 1.958 56.763 54.840 -0.059 0.000 0.775 159 L CB -1.151 40.871 42.059 -0.061 0.000 0.913 159 L HN 0.538 nan 8.230 nan 0.000 0.440 160 S N -0.930 114.733 115.700 -0.062 0.000 2.442 160 S HA -0.193 4.303 4.470 0.044 0.000 0.236 160 S C 1.951 176.517 174.600 -0.057 0.000 1.007 160 S CA 0.719 58.879 58.200 -0.068 0.000 0.965 160 S CB -0.457 62.721 63.200 -0.038 0.000 0.773 160 S HN 0.458 nan 8.310 nan 0.000 0.504 161 R N -0.066 120.414 120.500 -0.035 0.000 2.313 161 R HA 0.269 4.636 4.340 0.044 0.000 0.199 161 R C 1.055 177.344 176.300 -0.017 0.000 0.958 161 R CA -0.003 56.088 56.100 -0.015 0.000 1.047 161 R CB -0.317 29.987 30.300 0.007 0.000 0.955 161 R HN 0.301 nan 8.270 nan 0.000 0.481 162 L N -0.158 121.037 121.223 -0.047 0.000 2.275 162 L HA -0.098 4.269 4.340 0.044 0.000 0.215 162 L C 1.839 178.732 176.870 0.038 0.000 1.119 162 L CA 1.440 56.265 54.840 -0.026 0.000 0.790 162 L CB 0.008 41.929 42.059 -0.230 0.000 0.919 162 L HN -0.042 nan 8.230 nan 0.000 0.443 163 V N -1.934 117.967 119.914 -0.022 0.000 2.922 163 V HA 0.148 4.294 4.120 0.044 0.000 0.242 163 V C 0.479 176.589 176.094 0.028 0.000 1.094 163 V CA 0.350 62.666 62.300 0.027 0.000 1.106 163 V CB -0.012 31.796 31.823 -0.025 0.000 0.799 163 V HN 0.350 nan 8.190 nan 0.000 0.474 164 N N 1.623 120.326 118.700 0.004 0.000 2.841 164 N HA 0.298 5.064 4.740 0.044 0.000 0.257 164 N C -2.906 172.606 175.510 0.003 0.000 1.396 164 N CA -0.826 52.227 53.050 0.006 0.000 0.823 164 N CB 1.737 40.225 38.487 0.001 0.000 1.162 164 N HN 0.314 nan 8.380 nan 0.000 0.503 165 P HA 0.136 nan 4.420 nan 0.000 0.272 165 P C -0.143 177.159 177.300 0.004 0.000 1.223 165 P CA -0.056 63.041 63.100 -0.004 0.000 0.784 165 P CB 1.263 32.949 31.700 -0.023 0.000 0.923 166 D N 1.516 121.926 120.400 0.018 0.000 2.363 166 D HA 0.115 4.781 4.640 0.044 0.000 0.240 166 D C 0.775 177.084 176.300 0.014 0.000 1.236 166 D CA 0.276 54.295 54.000 0.031 0.000 0.927 166 D CB 0.368 41.211 40.800 0.072 0.000 1.150 166 D HN 0.189 nan 8.370 nan 0.000 0.458 167 R N 1.432 121.941 120.500 0.015 0.000 2.983 167 R HA 0.264 4.630 4.340 0.044 0.000 0.300 167 R C -2.220 174.069 176.300 -0.020 0.000 1.367 167 R CA -1.359 54.736 56.100 -0.008 0.000 1.564 167 R CB 0.324 30.619 30.300 -0.008 0.000 1.314 167 R HN 0.339 nan 8.270 nan 0.000 0.622 168 P HA 0.024 nan 4.420 nan 0.000 0.269 168 P C -0.602 176.605 177.300 -0.154 0.000 1.215 168 P CA -0.013 63.032 63.100 -0.091 0.000 0.780 168 P CB 0.912 32.498 31.700 -0.190 0.000 0.898 169 Q N 1.475 121.180 119.800 -0.158 0.000 2.314 169 Q HA 0.583 4.949 4.340 0.044 0.000 0.259 169 Q C -0.531 175.293 176.000 -0.293 0.000 0.951 169 Q CA -0.462 55.243 55.803 -0.164 0.000 0.909 169 Q CB 1.328 30.015 28.738 -0.084 0.000 1.236 169 Q HN 0.401 nan 8.270 nan 0.000 0.444 170 L N 3.344 124.360 121.223 -0.345 0.000 2.388 170 L HA 0.589 4.955 4.340 0.044 0.000 0.264 170 L C -2.322 174.300 176.870 -0.414 0.000 0.998 170 L CA -2.404 52.102 54.840 -0.556 0.000 0.817 170 L CB 2.055 43.812 42.059 -0.504 0.000 1.338 170 L HN 0.444 nan 8.230 nan 0.000 0.414 171 P HA 0.147 nan 4.420 nan 0.000 0.269 171 P C -2.260 174.999 177.300 -0.070 0.000 1.215 171 P CA -1.174 61.771 63.100 -0.259 0.000 0.780 171 P CB 0.063 31.626 31.700 -0.229 0.000 0.898 172 P HA -0.165 nan 4.420 nan 0.000 0.215 172 P C 1.592 178.870 177.300 -0.037 0.000 1.157 172 P CA 1.659 64.733 63.100 -0.044 0.000 0.874 172 P CB 0.005 31.672 31.700 -0.056 0.000 0.790 173 R N -1.804 118.666 120.500 -0.050 0.000 2.115 173 R HA -0.066 4.301 4.340 0.044 0.000 0.226 173 R C 2.226 178.510 176.300 -0.026 0.000 1.100 173 R CA 0.722 56.720 56.100 -0.170 0.000 0.980 173 R CB -0.791 29.198 30.300 -0.519 0.000 0.875 173 R HN 0.073 nan 8.270 nan 0.000 0.445 174 F N 2.003 122.010 119.950 0.095 0.000 2.095 174 F HA -0.235 4.317 4.527 0.042 0.000 0.298 174 F C 2.173 177.946 175.800 -0.045 0.000 1.104 174 F CA 1.713 59.791 58.000 0.129 0.000 1.232 174 F CB 0.083 39.109 39.000 0.043 0.000 0.987 174 F HN 0.036 nan 8.300 nan 0.000 0.475 175 E N 0.222 120.514 120.200 0.152 0.000 2.110 175 E HA -0.220 4.157 4.350 0.044 0.000 0.193 175 E C 2.213 178.762 176.600 -0.084 0.000 0.988 175 E CA 0.806 57.225 56.400 0.033 0.000 0.804 175 E CB -0.409 29.293 29.700 0.004 0.000 0.745 175 E HN 0.259 nan 8.360 nan 0.000 0.458 176 K N 1.214 121.556 120.400 -0.097 0.000 2.009 176 K HA -0.161 4.185 4.320 0.044 0.000 0.210 176 K C 1.822 178.317 176.600 -0.176 0.000 1.049 176 K CA 1.181 57.394 56.287 -0.122 0.000 0.929 176 K CB -0.094 32.332 32.500 -0.123 0.000 0.714 176 K HN 0.053 nan 8.250 nan 0.000 0.440 177 E N 0.026 120.079 120.200 -0.245 0.000 2.110 177 E HA -0.151 4.225 4.350 0.044 0.000 0.193 177 E C 2.284 178.497 176.600 -0.645 0.000 0.988 177 E CA 0.939 57.148 56.400 -0.318 0.000 0.804 177 E CB -0.622 28.930 29.700 -0.248 0.000 0.745 177 E HN 0.307 nan 8.360 nan 0.000 0.458 178 C N 1.196 120.032 119.300 -0.773 0.000 2.448 178 C HA 0.023 4.509 4.460 0.044 0.000 0.280 178 C C 1.288 176.147 174.990 -0.218 0.000 1.398 178 C CA 0.078 58.673 59.018 -0.704 0.000 1.774 178 C CB -0.896 26.650 27.740 -0.324 0.000 1.888 178 C HN 0.223 nan 8.230 nan 0.000 0.519 179 T N 1.406 115.865 114.554 -0.159 0.000 2.919 179 T HA 0.219 4.595 4.350 0.044 0.000 0.302 179 T C 0.538 175.225 174.700 -0.022 0.000 1.031 179 T CA 0.416 62.477 62.100 -0.064 0.000 1.127 179 T CB 0.472 69.303 68.868 -0.061 0.000 0.952 179 T HN 0.463 nan 8.240 nan 0.000 0.540 180 S N 1.631 117.337 115.700 0.010 0.000 3.477 180 S HA -0.157 4.340 4.470 0.044 0.000 0.426 180 S C 0.330 174.970 174.600 0.067 0.000 0.874 180 S CA 0.222 58.441 58.200 0.032 0.000 1.341 180 S CB -1.104 62.104 63.200 0.013 0.000 0.917 180 S HN 0.854 nan 8.310 nan 0.000 0.607 181 E N 0.612 120.882 120.200 0.117 0.000 2.729 181 E HA 0.229 4.605 4.350 0.044 0.000 0.246 181 E C 1.377 178.056 176.600 0.131 0.000 0.984 181 E CA 1.174 57.685 56.400 0.186 0.000 0.951 181 E CB -0.316 29.536 29.700 0.254 0.000 0.914 181 E HN 0.909 nan 8.360 nan 0.000 0.509 182 G N 3.138 112.016 108.800 0.129 0.000 2.284 182 G HA2 -0.244 3.743 3.960 0.044 0.000 0.201 182 G HA3 -0.244 3.743 3.960 0.044 0.000 0.201 182 G C 1.032 175.966 174.900 0.057 0.000 0.998 182 G CA 0.244 45.391 45.100 0.078 0.000 0.651 182 G HN 0.575 nan 8.290 nan 0.000 0.489 183 T N 0.463 115.052 114.554 0.059 0.000 2.809 183 T HA 0.267 4.644 4.350 0.044 0.000 0.260 183 T C 1.478 176.199 174.700 0.035 0.000 1.039 183 T CA 1.653 63.772 62.100 0.033 0.000 1.141 183 T CB -0.029 68.849 68.868 0.017 0.000 0.869 183 T HN 0.721 nan 8.240 nan 0.000 0.437 184 S N 0.740 116.479 115.700 0.066 0.000 2.554 184 S HA 0.214 4.711 4.470 0.044 0.000 0.278 184 S C 0.418 175.066 174.600 0.080 0.000 1.242 184 S CA -0.677 57.568 58.200 0.074 0.000 1.051 184 S CB 0.919 64.180 63.200 0.102 0.000 0.986 184 S HN 0.325 nan 8.310 nan 0.000 0.502 185 Q N 2.058 121.879 119.800 0.036 0.000 2.179 185 Q HA 0.157 4.524 4.340 0.044 0.000 0.213 185 Q C -0.437 175.554 176.000 -0.015 0.000 0.833 185 Q CA -0.087 55.714 55.803 -0.004 0.000 0.990 185 Q CB 0.793 29.521 28.738 -0.016 0.000 1.132 185 Q HN 0.559 nan 8.270 nan 0.000 0.493 186 T N 1.520 116.096 114.554 0.036 0.000 2.780 186 T HA 0.229 4.606 4.350 0.044 0.000 0.294 186 T C 0.177 174.892 174.700 0.025 0.000 0.949 186 T CA -0.216 61.918 62.100 0.056 0.000 1.074 186 T CB 1.590 70.513 68.868 0.092 0.000 0.910 186 T HN -0.099 nan 8.240 nan 0.000 0.501 187 V N 3.240 123.104 119.914 -0.084 0.000 2.508 187 V HA 0.525 4.671 4.120 0.044 0.000 0.281 187 V C 0.513 176.614 176.094 0.011 0.000 1.041 187 V CA -0.483 61.704 62.300 -0.189 0.000 1.016 187 V CB 0.471 32.082 31.823 -0.354 0.000 0.984 187 V HN 1.056 nan 8.190 nan 0.000 0.478 188 A N 5.845 128.691 122.820 0.043 0.000 2.371 188 A HA 0.882 5.229 4.320 0.044 0.000 0.311 188 A C -1.230 176.460 177.584 0.177 0.000 1.068 188 A CA -0.554 51.493 52.037 0.017 0.000 0.744 188 A CB 1.431 20.357 19.000 -0.123 0.000 1.239 188 A HN 0.755 nan 8.150 nan 0.000 0.435 189 L N 2.022 123.304 121.223 0.098 0.000 2.410 189 L HA 0.683 5.050 4.340 0.044 0.000 0.270 189 L C -1.700 175.268 176.870 0.163 0.000 0.983 189 L CA -0.398 54.559 54.840 0.195 0.000 0.822 189 L CB 1.907 43.984 42.059 0.030 0.000 1.285 189 L HN 0.691 nan 8.230 nan 0.000 0.409 190 Y N 5.798 126.108 120.300 0.016 0.000 2.326 190 Y HA 0.709 5.284 4.550 0.042 0.000 0.329 190 Y C -1.381 174.416 175.900 -0.170 0.000 0.973 190 Y CA -1.322 56.702 58.100 -0.128 0.000 1.162 190 Y CB 1.231 39.516 38.460 -0.291 0.000 1.147 190 Y HN 0.496 nan 8.280 nan 0.000 0.456 191 I N 7.523 127.735 120.570 -0.597 0.000 2.382 191 I HA 0.324 4.520 4.170 0.044 0.000 0.286 191 I C 0.883 176.551 176.117 -0.748 0.000 1.002 191 I CA -0.525 60.352 61.300 -0.704 0.000 1.135 191 I CB 1.864 39.437 38.000 -0.712 0.000 1.288 191 I HN 0.643 nan 8.210 nan 0.000 0.448 192 K N 2.742 122.685 120.400 -0.763 0.000 2.152 192 K HA -0.073 4.273 4.320 0.044 0.000 0.206 192 K C 0.714 177.146 176.600 -0.279 0.000 1.048 192 K CA 1.143 57.131 56.287 -0.498 0.000 0.933 192 K CB 0.077 32.383 32.500 -0.324 0.000 0.721 192 K HN 0.453 nan 8.250 nan 0.000 0.447 193 N N -0.687 117.823 118.700 -0.316 0.000 2.664 193 N HA 0.084 4.851 4.740 0.044 0.000 0.257 193 N C 0.235 175.575 175.510 -0.284 0.000 1.108 193 N CA -0.066 52.805 53.050 -0.298 0.000 0.822 193 N CB 1.582 39.796 38.487 -0.456 0.000 1.199 193 N HN 0.137 nan 8.380 nan 0.000 0.529 194 G N 1.623 110.325 108.800 -0.162 0.000 2.469 194 G HA2 -0.244 3.743 3.960 0.044 0.000 0.220 194 G HA3 -0.244 3.743 3.960 0.044 0.000 0.220 194 G C 1.300 176.199 174.900 -0.001 0.000 1.136 194 G CA 1.234 46.295 45.100 -0.064 0.000 0.759 194 G HN 0.563 nan 8.290 nan 0.000 0.562 195 G N 1.136 109.914 108.800 -0.037 0.000 2.739 195 G HA2 -0.275 3.711 3.960 0.044 0.000 0.216 195 G HA3 -0.275 3.711 3.960 0.044 0.000 0.216 195 G C 1.298 176.238 174.900 0.067 0.000 1.298 195 G CA 1.254 46.371 45.100 0.028 0.000 0.804 195 G HN 0.797 nan 8.290 nan 0.000 0.623 196 H N -1.594 117.525 119.070 0.083 0.000 2.749 196 H HA 0.492 5.075 4.556 0.045 0.000 0.306 196 H C 1.168 176.573 175.328 0.129 0.000 1.091 196 H CA -0.182 55.914 56.048 0.079 0.000 1.180 196 H CB -0.206 29.585 29.762 0.050 0.000 1.349 196 H HN 0.328 nan 8.280 nan 0.000 0.570 197 F N 0.179 120.069 119.950 -0.100 0.000 2.557 197 F HA 0.253 4.803 4.527 0.038 0.000 0.278 197 F C 1.618 177.403 175.800 -0.024 0.000 1.051 197 F CA 0.036 57.995 58.000 -0.069 0.000 1.357 197 F CB 0.183 39.108 39.000 -0.126 0.000 1.104 197 F HN 0.165 nan 8.300 nan 0.000 0.654 198 I N 0.447 121.074 120.570 0.095 0.000 2.193 198 I HA -0.236 3.960 4.170 0.044 0.000 0.240 198 I C 2.458 178.561 176.117 -0.024 0.000 1.084 198 I CA 1.832 63.141 61.300 0.015 0.000 1.365 198 I CB -0.788 37.257 38.000 0.074 0.000 1.064 198 I HN 0.279 nan 8.210 nan 0.000 0.410 199 T N -1.060 113.513 114.554 0.032 0.000 2.639 199 T HA -0.216 4.160 4.350 0.044 0.000 0.261 199 T C 1.845 176.590 174.700 0.074 0.000 1.053 199 T CA 0.934 63.067 62.100 0.055 0.000 1.158 199 T CB -0.490 68.431 68.868 0.088 0.000 0.863 199 T HN 0.112 nan 8.240 nan 0.000 0.413 200 K N 0.674 121.125 120.400 0.086 0.000 2.585 200 K HA 0.143 4.490 4.320 0.044 0.000 0.194 200 K C 0.305 176.926 176.600 0.035 0.000 1.037 200 K CA -0.154 56.190 56.287 0.095 0.000 0.964 200 K CB -0.514 32.051 32.500 0.108 0.000 0.787 200 K HN 0.351 nan 8.250 nan 0.000 0.488 201 L N 0.696 121.880 121.223 -0.065 0.000 2.290 201 L HA 0.124 4.491 4.340 0.044 0.000 0.284 201 L C 0.507 177.359 176.870 -0.031 0.000 1.078 201 L CA 0.233 54.989 54.840 -0.141 0.000 0.815 201 L CB 0.419 42.279 42.059 -0.332 0.000 1.162 201 L HN 0.252 nan 8.230 nan 0.000 0.435 202 L N 2.102 123.329 121.223 0.007 0.000 3.461 202 L HA -0.432 3.935 4.340 0.044 0.000 0.054 202 L C 0.284 177.104 176.870 -0.083 0.000 4.408 202 L CA 1.945 56.782 54.840 -0.006 0.000 0.544 202 L CB -1.276 40.743 42.059 -0.067 0.000 3.531 202 L HN 0.902 nan 8.230 nan 0.000 0.724 203 N N 1.789 120.400 118.700 -0.148 0.000 2.426 203 N HA 0.483 5.250 4.740 0.044 0.000 0.275 203 N C -1.000 174.396 175.510 -0.189 0.000 1.019 203 N CA -0.168 52.694 53.050 -0.314 0.000 0.941 203 N CB 1.106 39.474 38.487 -0.197 0.000 1.123 203 N HN 0.367 nan 8.380 nan 0.000 0.486 204 F N -0.752 119.183 119.950 -0.025 0.000 2.449 204 F HA 0.519 5.072 4.527 0.044 0.000 0.329 204 F C -2.568 173.226 175.800 -0.009 0.000 1.245 204 F CA -2.259 55.730 58.000 -0.017 0.000 1.193 204 F CB -0.212 38.778 39.000 -0.017 0.000 1.425 204 F HN 0.180 nan 8.300 nan 0.000 0.544 205 P HA 0.388 nan 4.420 nan 0.000 0.287 205 P C -1.380 175.968 177.300 0.080 0.000 1.270 205 P CA -0.634 62.511 63.100 0.074 0.000 0.844 205 P CB 1.407 33.118 31.700 0.019 0.000 1.068 206 Q N 1.122 120.962 119.800 0.067 0.000 2.508 206 Q HA 0.398 4.764 4.340 0.044 0.000 0.247 206 Q C -0.520 175.504 176.000 0.041 0.000 1.047 206 Q CA -0.386 55.451 55.803 0.056 0.000 0.783 206 Q CB 0.549 29.317 28.738 0.051 0.000 1.172 206 Q HN 0.329 nan 8.270 nan 0.000 0.515 207 L N 1.220 122.466 121.223 0.039 0.000 2.640 207 L HA 0.184 4.551 4.340 0.044 0.000 0.230 207 L C -0.368 176.524 176.870 0.036 0.000 1.123 207 L CA -0.479 54.380 54.840 0.032 0.000 0.900 207 L CB 0.013 42.089 42.059 0.028 0.000 1.146 207 L HN 0.660 nan 8.230 nan 0.000 0.484 208 N N 1.535 120.262 118.700 0.044 0.000 2.641 208 N HA -0.153 4.614 4.740 0.044 0.000 0.267 208 N C -0.849 174.690 175.510 0.048 0.000 1.087 208 N CA 0.487 53.567 53.050 0.050 0.000 0.731 208 N CB -1.118 37.394 38.487 0.042 0.000 0.886 208 N HN 0.109 nan 8.380 nan 0.000 0.547 209 L N -0.840 120.414 121.223 0.052 0.000 2.534 209 L HA 0.368 4.735 4.340 0.044 0.000 0.271 209 L C -1.443 175.457 176.870 0.050 0.000 1.178 209 L CA -1.174 53.694 54.840 0.047 0.000 0.907 209 L CB -0.323 41.764 42.059 0.047 0.000 1.164 209 L HN 0.072 nan 8.230 nan 0.000 0.482 210 P HA 0.182 nan 4.420 nan 0.000 0.231 210 P C -0.740 176.584 177.300 0.040 0.000 1.756 210 P CA -0.081 63.044 63.100 0.042 0.000 0.990 210 P CB 0.155 31.877 31.700 0.036 0.000 1.973 211 L N 0.694 121.941 121.223 0.040 0.000 2.280 211 L HA 0.648 5.015 4.340 0.044 0.000 0.287 211 L C 0.790 177.668 176.870 0.014 0.000 1.023 211 L CA -0.287 54.571 54.840 0.030 0.000 0.819 211 L CB 0.810 42.888 42.059 0.032 0.000 1.212 211 L HN 0.205 nan 8.230 nan 0.000 0.420 212 G N 3.430 112.238 108.800 0.014 0.000 3.022 212 G HA2 0.461 4.447 3.960 0.044 0.000 0.157 212 G HA3 0.461 4.447 3.960 0.044 0.000 0.157 212 G C -0.191 174.695 174.900 -0.024 0.000 1.691 212 G CA -0.121 44.980 45.100 0.002 0.000 1.079 212 G HN 0.960 nan 8.290 nan 0.000 0.549 213 A N -0.683 122.137 122.820 -0.001 0.000 2.498 213 A HA 0.524 4.870 4.320 0.044 0.000 0.239 213 A C -0.026 177.570 177.584 0.020 0.000 1.068 213 A CA 0.452 52.492 52.037 0.005 0.000 0.766 213 A CB 0.089 19.170 19.000 0.134 0.000 1.003 213 A HN 0.505 nan 8.150 nan 0.000 0.497 214 M N 1.691 121.277 119.600 -0.023 0.000 2.326 214 M HA 0.383 4.890 4.480 0.044 0.000 0.306 214 M C -1.029 175.296 176.300 0.043 0.000 1.054 214 M CA -0.057 55.237 55.300 -0.009 0.000 0.922 214 M CB 1.887 34.433 32.600 -0.090 0.000 1.632 214 M HN 0.839 nan 8.290 nan 0.000 0.436 215 E N 3.318 123.563 120.200 0.074 0.000 2.238 215 E HA 0.649 5.026 4.350 0.044 0.000 0.267 215 E C -1.742 174.795 176.600 -0.104 0.000 0.887 215 E CA -0.963 55.449 56.400 0.020 0.000 0.769 215 E CB 3.149 32.947 29.700 0.164 0.000 1.187 215 E HN 0.457 nan 8.360 nan 0.000 0.416 216 L N 2.796 123.810 121.223 -0.348 0.000 2.438 216 L HA 0.450 4.817 4.340 0.044 0.000 0.270 216 L C -2.070 174.484 176.870 -0.526 0.000 0.972 216 L CA -0.463 54.220 54.840 -0.262 0.000 0.831 216 L CB 1.026 43.024 42.059 -0.101 0.000 1.273 216 L HN 0.468 nan 8.230 nan 0.000 0.405 217 Y N 5.237 125.618 120.300 0.134 0.000 2.409 217 Y HA 0.754 5.329 4.550 0.042 0.000 0.343 217 Y C -0.774 175.203 175.900 0.129 0.000 0.973 217 Y CA -0.793 57.370 58.100 0.106 0.000 1.064 217 Y CB 1.900 40.406 38.460 0.077 0.000 1.207 217 Y HN 0.385 nan 8.280 nan 0.000 0.452 218 L N 3.407 124.766 121.223 0.226 0.000 2.406 218 L HA 0.714 5.081 4.340 0.044 0.000 0.272 218 L C -0.834 176.199 176.870 0.271 0.000 0.980 218 L CA -0.485 54.497 54.840 0.236 0.000 0.831 218 L CB 2.308 44.418 42.059 0.086 0.000 1.253 218 L HN 0.616 nan 8.230 nan 0.000 0.406 219 T N 1.410 116.143 114.554 0.299 0.000 2.881 219 T HA 0.679 5.055 4.350 0.044 0.000 0.290 219 T C -0.185 174.467 174.700 -0.081 0.000 1.000 219 T CA -0.600 61.579 62.100 0.132 0.000 0.978 219 T CB 2.020 70.920 68.868 0.053 0.000 0.997 219 T HN 0.603 nan 8.240 nan 0.000 0.443 220 A N 2.951 125.552 122.820 -0.365 0.000 2.354 220 A HA 0.772 5.118 4.320 0.044 0.000 0.269 220 A C 0.259 177.640 177.584 -0.339 0.000 1.109 220 A CA -0.492 51.102 52.037 -0.738 0.000 0.800 220 A CB 0.452 18.981 19.000 -0.785 0.000 1.045 220 A HN 0.789 nan 8.150 nan 0.000 0.489 221 R N 1.990 122.309 120.500 -0.301 0.000 2.564 221 R HA 0.379 4.746 4.340 0.044 0.000 0.284 221 R C 1.012 177.234 176.300 -0.130 0.000 1.031 221 R CA -0.172 55.834 56.100 -0.157 0.000 0.904 221 R CB 1.009 31.250 30.300 -0.099 0.000 1.199 221 R HN 1.134 nan 8.270 nan 0.000 0.443 222 R N 2.264 122.710 120.500 -0.090 0.000 3.726 222 R HA -0.355 4.011 4.340 0.044 0.000 0.460 222 R C -0.235 176.026 176.300 -0.065 0.000 0.286 222 R CA 2.155 58.218 56.100 -0.061 0.000 1.156 222 R CB -1.364 28.914 30.300 -0.036 0.000 0.783 222 R HN 0.614 nan 8.270 nan 0.000 0.499 223 N N 2.594 121.268 118.700 -0.042 0.000 2.365 223 N HA 0.104 4.871 4.740 0.044 0.000 0.257 223 N C -1.021 174.495 175.510 0.011 0.000 1.287 223 N CA 0.432 53.473 53.050 -0.014 0.000 0.882 223 N CB 0.667 39.162 38.487 0.013 0.000 1.250 223 N HN 0.534 nan 8.380 nan 0.000 0.507 224 E N -0.767 119.412 120.200 -0.035 0.000 2.359 224 E HA 0.250 4.626 4.350 0.044 0.000 0.266 224 E C -1.338 175.221 176.600 -0.068 0.000 0.920 224 E CA -0.694 55.723 56.400 0.028 0.000 0.788 224 E CB 1.303 31.026 29.700 0.039 0.000 1.279 224 E HN -0.059 nan 8.360 nan 0.000 0.438 225 Y N 0.799 121.139 120.300 0.066 0.000 2.334 225 Y HA 0.284 4.858 4.550 0.041 0.000 0.336 225 Y C -0.443 175.532 175.900 0.125 0.000 0.960 225 Y CA -0.892 57.257 58.100 0.082 0.000 1.164 225 Y CB 1.466 39.974 38.460 0.081 0.000 1.155 225 Y HN 0.408 nan 8.280 nan 0.000 0.478 226 L N 5.838 127.160 121.223 0.166 0.000 2.410 226 L HA 0.107 4.473 4.340 0.044 0.000 0.273 226 L C -0.398 176.612 176.870 0.233 0.000 1.144 226 L CA -0.055 54.860 54.840 0.126 0.000 0.863 226 L CB -0.532 41.546 42.059 0.032 0.000 1.140 226 L HN 0.537 nan 8.230 nan 0.000 0.463 227 Y N 0.620 120.986 120.300 0.111 0.000 2.562 227 Y HA 0.885 5.444 4.550 0.016 0.000 0.343 227 Y C -0.546 175.420 175.900 0.109 0.000 1.025 227 Y CA -1.067 57.104 58.100 0.118 0.000 1.082 227 Y CB 1.700 40.221 38.460 0.103 0.000 1.264 227 Y HN 0.410 nan 8.280 nan 0.000 0.478 228 T N 4.267 119.011 114.554 0.316 0.000 2.928 228 T HA 0.496 4.873 4.350 0.044 0.000 0.296 228 T C -1.909 173.004 174.700 0.355 0.000 1.000 228 T CA -0.420 61.824 62.100 0.239 0.000 0.989 228 T CB 1.357 70.342 68.868 0.195 0.000 1.005 228 T HN 0.744 nan 8.240 nan 0.000 0.442 229 L N 2.912 124.314 121.223 0.300 0.000 2.381 229 L HA 0.819 5.185 4.340 0.044 0.000 0.274 229 L C -0.441 176.538 176.870 0.181 0.000 0.988 229 L CA -0.206 54.778 54.840 0.240 0.000 0.824 229 L CB 2.042 44.252 42.059 0.252 0.000 1.263 229 L HN 0.627 nan 8.230 nan 0.000 0.410 230 S N 5.553 121.348 115.700 0.158 0.000 2.472 230 S HA 0.847 5.343 4.470 0.044 0.000 0.303 230 S C -1.151 173.506 174.600 0.095 0.000 1.099 230 S CA -0.532 57.743 58.200 0.125 0.000 1.077 230 S CB 0.687 63.971 63.200 0.141 0.000 1.031 230 S HN 0.585 nan 8.310 nan 0.000 0.487 231 L N 4.217 125.488 121.223 0.080 0.000 2.404 231 L HA 0.486 4.852 4.340 0.044 0.000 0.272 231 L C -0.124 176.780 176.870 0.056 0.000 0.980 231 L CA -0.499 54.379 54.840 0.064 0.000 0.836 231 L CB 1.947 44.046 42.059 0.067 0.000 1.238 231 L HN 0.675 nan 8.230 nan 0.000 0.408 232 Q N 3.675 123.504 119.800 0.048 0.000 2.307 232 Q HA 0.362 4.729 4.340 0.044 0.000 0.261 232 Q C -1.082 174.942 176.000 0.040 0.000 1.051 232 Q CA -0.182 55.647 55.803 0.043 0.000 0.911 232 Q CB 0.624 29.387 28.738 0.042 0.000 1.227 232 Q HN 0.438 nan 8.270 nan 0.000 0.418 241 P HA 0.141 nan 4.420 nan 0.000 0.216 241 P C 1.306 178.695 177.300 0.149 0.000 1.154 241 P CA 0.957 64.135 63.100 0.129 0.000 0.857 241 P CB 0.445 32.176 31.700 0.051 0.000 0.787 242 I N -0.610 120.031 120.570 0.118 0.000 3.564 242 I HA 0.013 4.210 4.170 0.044 0.000 0.294 242 I C 2.323 178.515 176.117 0.126 0.000 1.289 242 I CA 0.709 62.074 61.300 0.107 0.000 1.325 242 I CB -0.851 37.194 38.000 0.075 0.000 1.039 242 I HN -0.096 nan 8.210 nan 0.000 0.474 243 Q N 0.123 120.028 119.800 0.175 0.000 2.062 243 Q HA -0.105 4.261 4.340 0.044 0.000 0.196 243 Q C 2.058 178.162 176.000 0.173 0.000 0.967 243 Q CA 1.435 57.347 55.803 0.182 0.000 0.832 243 Q CB -0.136 28.748 28.738 0.243 0.000 0.899 243 Q HN 0.533 nan 8.270 nan 0.000 0.442 244 F N 0.933 120.920 119.950 0.061 0.000 2.325 244 F HA -0.059 4.506 4.527 0.062 0.000 0.299 244 F C 1.658 177.471 175.800 0.022 0.000 1.090 244 F CA 0.756 58.768 58.000 0.021 0.000 1.392 244 F CB 0.145 39.155 39.000 0.016 0.000 1.053 244 F HN -0.043 nan 8.300 nan 0.000 0.521 245 L N -0.707 120.575 121.223 0.099 0.000 2.056 245 L HA -0.180 4.186 4.340 0.044 0.000 0.207 245 L C 2.193 179.038 176.870 -0.041 0.000 1.078 245 L CA 0.858 55.711 54.840 0.023 0.000 0.749 245 L CB -0.574 41.533 42.059 0.080 0.000 0.901 245 L HN 0.077 nan 8.230 nan 0.000 0.433 246 I N -0.837 119.728 120.570 -0.008 0.000 2.617 246 I HA -0.193 4.004 4.170 0.044 0.000 0.256 246 I C 2.646 178.736 176.117 -0.046 0.000 1.167 246 I CA 1.000 62.298 61.300 -0.003 0.000 1.469 246 I CB -0.241 37.784 38.000 0.042 0.000 1.098 246 I HN 0.095 nan 8.210 nan 0.000 0.436 247 S N -0.008 115.626 115.700 -0.110 0.000 2.500 247 S HA -0.099 4.397 4.470 0.044 0.000 0.239 247 S C 2.129 176.571 174.600 -0.263 0.000 0.989 247 S CA 1.050 59.141 58.200 -0.183 0.000 0.951 247 S CB -0.163 62.879 63.200 -0.263 0.000 0.759 247 S HN 0.273 nan 8.310 nan 0.000 0.523 248 R N -0.092 120.243 120.500 -0.275 0.000 2.142 248 R HA 0.243 4.609 4.340 0.044 0.000 0.204 248 R C 2.293 178.529 176.300 -0.106 0.000 1.059 248 R CA 1.007 56.968 56.100 -0.232 0.000 1.055 248 R CB -1.372 28.762 30.300 -0.276 0.000 0.976 248 R HN 0.405 nan 8.270 nan 0.000 0.483 249 V N 1.080 120.953 119.914 -0.068 0.000 2.379 249 V HA -0.023 4.123 4.120 0.044 0.000 0.245 249 V C 0.476 176.572 176.094 0.003 0.000 1.044 249 V CA 1.207 63.494 62.300 -0.021 0.000 1.036 249 V CB 0.016 31.837 31.823 -0.003 0.000 0.664 249 V HN 0.026 nan 8.190 nan 0.000 0.453 250 L N 2.660 123.888 121.223 0.009 0.000 2.407 250 L HA 0.440 4.806 4.340 0.044 0.000 0.261 250 L C 0.577 177.456 176.870 0.015 0.000 1.108 250 L CA 0.185 55.054 54.840 0.048 0.000 0.995 250 L CB -0.158 41.958 42.059 0.094 0.000 1.349 250 L HN 0.422 nan 8.230 nan 0.000 0.423 251 N N 1.975 120.677 118.700 0.003 0.000 1.347 251 N HA -0.294 4.472 4.740 0.044 0.000 0.148 251 N C 0.168 175.647 175.510 -0.051 0.000 0.780 251 N CA 1.338 54.374 53.050 -0.024 0.000 1.015 251 N CB -0.719 37.737 38.487 -0.051 0.000 1.262 251 N HN 0.481 nan 8.380 nan 0.000 0.496 252 A N 0.896 123.687 122.820 -0.048 0.000 3.005 252 A HA 0.563 4.909 4.320 0.044 0.000 0.308 252 A C -0.817 176.796 177.584 0.049 0.000 1.173 252 A CA -0.156 51.856 52.037 -0.042 0.000 0.796 252 A CB 0.504 19.482 19.000 -0.035 0.000 1.325 252 A HN 0.749 nan 8.150 nan 0.000 0.467 253 H N 0.990 120.008 119.070 -0.087 0.000 2.834 253 H HA 0.200 4.779 4.556 0.039 0.000 0.252 253 H C -2.257 173.060 175.328 -0.018 0.000 1.260 253 H CA -0.503 55.513 56.048 -0.053 0.000 1.663 253 H CB 0.516 30.252 29.762 -0.043 0.000 1.835 253 H HN 0.466 nan 8.280 nan 0.000 0.481 254 I N 2.740 123.417 120.570 0.178 0.000 2.913 254 I HA 0.298 4.495 4.170 0.044 0.000 0.302 254 I C -0.304 176.008 176.117 0.325 0.000 1.246 254 I CA -0.187 61.255 61.300 0.238 0.000 1.010 254 I CB 2.254 40.332 38.000 0.131 0.000 1.259 254 I HN 0.736 nan 8.210 nan 0.000 0.434 255 H N 3.053 122.239 119.070 0.194 0.000 2.980 255 H HA 0.782 5.362 4.556 0.040 0.000 0.367 255 H C -1.525 173.873 175.328 0.116 0.000 1.206 255 H CA -0.702 55.440 56.048 0.156 0.000 1.126 255 H CB 2.654 32.495 29.762 0.132 0.000 1.838 255 H HN 0.266 nan 8.280 nan 0.000 0.552 256 V N 1.878 122.067 119.914 0.459 0.000 2.498 256 V HA 0.197 4.344 4.120 0.044 0.000 0.283 256 V C 0.053 176.232 176.094 0.142 0.000 1.015 256 V CA -0.642 61.786 62.300 0.214 0.000 0.867 256 V CB 1.055 32.999 31.823 0.203 0.000 1.025 256 V HN 0.973 nan 8.190 nan 0.000 0.441 257 E N 3.213 123.387 120.200 -0.043 0.000 2.394 257 E HA 0.591 4.967 4.350 0.044 0.000 0.191 257 E C 1.022 177.621 176.600 -0.002 0.000 1.044 257 E CA 0.434 56.799 56.400 -0.059 0.000 0.939 257 E CB 0.683 30.267 29.700 -0.195 0.000 1.089 257 E HN 1.315 nan 8.360 nan 0.000 0.456 258 G N 1.754 110.572 108.800 0.031 0.000 2.261 258 G HA2 -0.304 3.683 3.960 0.044 0.000 0.228 258 G HA3 -0.304 3.683 3.960 0.044 0.000 0.228 258 G C 0.618 175.539 174.900 0.035 0.000 2.090 258 G CA 0.058 45.180 45.100 0.036 0.000 1.588 258 G HN 0.242 nan 8.290 nan 0.000 0.520 259 D N 1.518 121.933 120.400 0.024 0.000 2.183 259 D HA 0.117 4.783 4.640 0.044 0.000 0.203 259 D C 1.325 177.645 176.300 0.032 0.000 0.969 259 D CA 0.759 54.775 54.000 0.027 0.000 0.842 259 D CB 0.132 40.945 40.800 0.023 0.000 0.957 259 D HN 0.426 nan 8.370 nan 0.000 0.484 260 R N -0.375 120.139 120.500 0.024 0.000 2.668 260 R HA 0.491 4.858 4.340 0.044 0.000 0.279 260 R C -0.806 175.518 176.300 0.040 0.000 0.976 260 R CA -0.908 55.210 56.100 0.029 0.000 0.978 260 R CB 1.945 32.254 30.300 0.015 0.000 1.133 260 R HN -0.039 nan 8.270 nan 0.000 0.484 261 L N 3.375 124.634 121.223 0.060 0.000 2.296 261 L HA 0.510 4.876 4.340 0.044 0.000 0.286 261 L C -1.197 175.726 176.870 0.090 0.000 1.023 261 L CA -0.044 54.848 54.840 0.085 0.000 0.812 261 L CB 1.133 43.249 42.059 0.094 0.000 1.223 261 L HN 0.548 nan 8.230 nan 0.000 0.421 262 I N 6.737 127.371 120.570 0.108 0.000 2.382 262 I HA 0.340 4.536 4.170 0.044 0.000 0.285 262 I C -0.517 175.689 176.117 0.149 0.000 1.007 262 I CA -0.319 61.046 61.300 0.110 0.000 1.142 262 I CB 1.312 39.338 38.000 0.043 0.000 1.289 262 I HN 0.515 nan 8.210 nan 0.000 0.453 263 I N 6.432 127.083 120.570 0.134 0.000 2.294 263 I HA 0.212 4.409 4.170 0.044 0.000 0.295 263 I C 0.401 176.538 176.117 0.033 0.000 1.098 263 I CA 0.017 61.385 61.300 0.113 0.000 1.277 263 I CB 0.254 38.350 38.000 0.160 0.000 1.434 263 I HN 0.585 nan 8.210 nan 0.000 0.498 264 E N 5.080 125.268 120.200 -0.019 0.000 2.222 264 E HA 0.146 4.522 4.350 0.044 0.000 0.272 264 E C -0.290 176.209 176.600 -0.167 0.000 0.982 264 E CA -0.678 55.647 56.400 -0.125 0.000 0.842 264 E CB 0.964 30.493 29.700 -0.286 0.000 1.144 264 E HN 0.464 nan 8.360 nan 0.000 0.397 265 D N 1.548 121.845 120.400 -0.172 0.000 2.713 265 D HA -0.170 4.496 4.640 0.044 0.000 0.231 265 D C 0.128 176.286 176.300 -0.236 0.000 1.173 265 D CA 0.996 54.900 54.000 -0.160 0.000 0.628 265 D CB -0.956 39.786 40.800 -0.096 0.000 1.033 265 D HN 0.577 nan 8.370 nan 0.000 0.419 266 G N -0.655 107.832 108.800 -0.522 0.000 2.653 266 G HA2 0.463 4.450 3.960 0.044 0.000 0.265 266 G HA3 0.463 4.450 3.960 0.044 0.000 0.265 266 G C 0.088 174.740 174.900 -0.413 0.000 1.237 266 G CA 0.035 44.704 45.100 -0.719 0.000 0.946 266 G HN 0.130 nan 8.290 nan 0.000 0.522 267 T N -0.427 114.096 114.554 -0.051 0.000 2.893 267 T HA 0.594 4.971 4.350 0.044 0.000 0.293 267 T C -0.788 174.127 174.700 0.359 0.000 1.027 267 T CA -0.199 62.012 62.100 0.184 0.000 0.988 267 T CB 1.752 70.672 68.868 0.087 0.000 1.043 267 T HN 0.546 nan 8.240 nan 0.000 0.461 268 I N 1.728 122.483 120.570 0.309 0.000 2.841 268 I HA 0.486 4.683 4.170 0.044 0.000 0.298 268 I C -0.476 175.754 176.117 0.187 0.000 1.304 268 I CA -0.668 60.759 61.300 0.213 0.000 1.019 268 I CB 2.076 40.157 38.000 0.134 0.000 1.282 268 I HN 0.785 nan 8.210 nan 0.000 0.432 269 S N 5.181 120.958 115.700 0.130 0.000 2.565 269 S HA 0.398 4.894 4.470 0.044 0.000 0.276 269 S C 1.145 175.836 174.600 0.151 0.000 1.326 269 S CA 0.056 58.332 58.200 0.126 0.000 1.045 269 S CB 1.717 64.966 63.200 0.082 0.000 0.918 269 S HN 0.860 nan 8.310 nan 0.000 0.505 270 A N 2.447 125.393 122.820 0.210 0.000 2.032 270 A HA -0.150 4.196 4.320 0.044 0.000 0.221 270 A C 2.007 179.653 177.584 0.103 0.000 1.165 270 A CA 1.765 53.937 52.037 0.226 0.000 0.645 270 A CB -0.853 18.308 19.000 0.268 0.000 0.807 270 A HN 0.976 nan 8.150 nan 0.000 0.453 271 E N -0.871 119.378 120.200 0.081 0.000 2.028 271 E HA -0.181 4.195 4.350 0.044 0.000 0.191 271 E C 2.314 178.932 176.600 0.030 0.000 0.988 271 E CA 1.219 57.649 56.400 0.050 0.000 0.799 271 E CB -0.197 29.530 29.700 0.045 0.000 0.755 271 E HN 0.625 nan 8.360 nan 0.000 0.447 272 R N 0.668 121.184 120.500 0.028 0.000 2.090 272 R HA -0.105 4.261 4.340 0.044 0.000 0.228 272 R C 2.386 178.679 176.300 -0.011 0.000 1.110 272 R CA 0.528 56.633 56.100 0.009 0.000 0.973 272 R CB -0.164 30.142 30.300 0.010 0.000 0.869 272 R HN 0.101 nan 8.270 nan 0.000 0.440 273 L N 0.564 121.777 121.223 -0.017 0.000 2.079 273 L HA -0.106 4.260 4.340 0.044 0.000 0.210 273 L C 2.134 178.974 176.870 -0.050 0.000 1.081 273 L CA 2.163 56.966 54.840 -0.061 0.000 0.752 273 L CB -0.576 41.408 42.059 -0.126 0.000 0.896 273 L HN 0.245 nan 8.230 nan 0.000 0.433 274 A N -1.883 120.923 122.820 -0.024 0.000 1.969 274 A HA -0.123 4.223 4.320 0.044 0.000 0.218 274 A C 2.327 179.906 177.584 -0.008 0.000 1.169 274 A CA 1.611 53.643 52.037 -0.008 0.000 0.635 274 A CB -0.690 18.318 19.000 0.012 0.000 0.810 274 A HN 0.520 nan 8.150 nan 0.000 0.445 275 S N -0.143 115.552 115.700 -0.009 0.000 2.402 275 S HA -0.101 4.395 4.470 0.044 0.000 0.229 275 S C 1.814 176.402 174.600 -0.020 0.000 1.021 275 S CA 1.302 59.495 58.200 -0.011 0.000 0.974 275 S CB -0.389 62.806 63.200 -0.009 0.000 0.800 275 S HN 0.368 nan 8.310 nan 0.000 0.484 276 V N 2.560 122.459 119.914 -0.025 0.000 2.343 276 V HA -0.133 4.014 4.120 0.044 0.000 0.247 276 V C 2.127 178.208 176.094 -0.022 0.000 1.051 276 V CA 1.234 63.517 62.300 -0.028 0.000 1.036 276 V CB -0.691 31.112 31.823 -0.035 0.000 0.654 276 V HN 0.459 nan 8.190 nan 0.000 0.451 277 I N 1.531 122.092 120.570 -0.016 0.000 2.546 277 I HA -0.129 4.067 4.170 0.044 0.000 0.255 277 I C 2.704 178.809 176.117 -0.020 0.000 1.163 277 I CA 1.713 63.008 61.300 -0.010 0.000 1.457 277 I CB -1.647 36.352 38.000 -0.002 0.000 1.092 277 I HN 0.543 nan 8.210 nan 0.000 0.434 278 S N 0.409 116.098 115.700 -0.019 0.000 2.419 278 S HA -0.089 4.408 4.470 0.044 0.000 0.235 278 S C 1.343 175.925 174.600 -0.031 0.000 1.019 278 S CA 0.439 58.627 58.200 -0.019 0.000 0.982 278 S CB -0.593 62.599 63.200 -0.014 0.000 0.789 278 S HN 0.410 nan 8.310 nan 0.000 0.490 279 S N 0.000 115.676 115.700 -0.039 0.000 2.498 279 S HA 0.000 4.496 4.470 0.044 0.000 0.327 279 S CA 0.000 58.168 58.200 -0.053 0.000 1.107 279 S CB 0.000 63.162 63.200 -0.063 0.000 0.593 279 S HN 0.000 nan 8.310 nan 0.000 0.517