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 3hgy_1_A DATA FIRST_RESID 6 DATA SEQUENCE TPSQKVLARQ EKIKAVALEL FLTKGYQETS LSDIIKLSGG SYSNIYDGFK DATA SEQUENCE SKEGLFFEIL DDICKKHFHL IYSKTQEIKN GTLKEILTSF GLAFIEIFNQ DATA SEQUENCE PEAVAFGKII YSQVYDKDRH LANWIENNQQ NFSYNILMGF FKQQNNSYMK DATA SEQUENCE KNAEKLAVLF CTMLKEPYHH LNVLINAPLK NKKEQKEHVE FVVNVFLNGI DATA SEQUENCE NS 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 T HA 0.000 nan 4.350 nan 0.000 0.228 6 T C 0.000 174.698 174.700 -0.004 0.000 1.109 6 T CA 0.000 62.098 62.100 -0.003 0.000 1.349 6 T CB 0.000 68.866 68.868 -0.004 0.000 0.612 7 P HA -0.129 nan 4.420 nan 0.000 0.215 7 P C 1.518 178.813 177.300 -0.007 0.000 1.163 7 P CA 1.426 64.523 63.100 -0.004 0.000 0.894 7 P CB 0.028 31.726 31.700 -0.003 0.000 0.791 8 S N -0.035 115.660 115.700 -0.008 0.000 2.370 8 S HA -0.219 4.258 4.470 0.012 0.000 0.226 8 S C 2.142 176.735 174.600 -0.012 0.000 1.033 8 S CA 1.391 59.584 58.200 -0.011 0.000 1.011 8 S CB -0.835 62.358 63.200 -0.010 0.000 0.852 8 S HN 0.348 nan 8.310 nan 0.000 0.457 9 Q N 0.835 120.630 119.800 -0.009 0.000 2.061 9 Q HA -0.112 4.235 4.340 0.012 0.000 0.204 9 Q C 2.232 178.228 176.000 -0.007 0.000 0.984 9 Q CA 1.256 57.055 55.803 -0.007 0.000 0.846 9 Q CB -0.173 28.562 28.738 -0.004 0.000 0.902 9 Q HN 0.478 nan 8.270 nan 0.000 0.421 10 K N -0.060 120.336 120.400 -0.008 0.000 2.057 10 K HA -0.132 4.195 4.320 0.012 0.000 0.207 10 K C 2.116 178.707 176.600 -0.016 0.000 1.049 10 K CA 1.338 57.620 56.287 -0.009 0.000 0.931 10 K CB -0.143 32.352 32.500 -0.008 0.000 0.714 10 K HN 0.043 nan 8.250 nan 0.000 0.440 11 V N 2.145 122.045 119.914 -0.023 0.000 2.255 11 V HA -0.264 3.863 4.120 0.012 0.000 0.247 11 V C 2.306 178.376 176.094 -0.041 0.000 1.051 11 V CA 1.708 63.982 62.300 -0.044 0.000 1.018 11 V CB -0.484 31.310 31.823 -0.049 0.000 0.641 11 V HN 0.272 nan 8.190 nan 0.000 0.445 12 L N 0.129 121.336 121.223 -0.027 0.000 2.042 12 L HA -0.195 4.152 4.340 0.012 0.000 0.210 12 L C 2.732 179.607 176.870 0.008 0.000 1.076 12 L CA 1.672 56.505 54.840 -0.011 0.000 0.749 12 L CB -0.880 41.175 42.059 -0.007 0.000 0.893 12 L HN 0.381 nan 8.230 nan 0.000 0.432 13 A N -0.030 122.793 122.820 0.004 0.000 1.933 13 A HA -0.247 4.081 4.320 0.012 0.000 0.218 13 A C 2.443 180.040 177.584 0.021 0.000 1.175 13 A CA 1.823 53.867 52.037 0.012 0.000 0.628 13 A CB -0.560 18.443 19.000 0.006 0.000 0.814 13 A HN 0.369 nan 8.150 nan 0.000 0.444 14 R N -0.569 119.940 120.500 0.016 0.000 2.073 14 R HA -0.124 4.224 4.340 0.012 0.000 0.229 14 R C 2.330 178.680 176.300 0.084 0.000 1.120 14 R CA 1.539 57.656 56.100 0.029 0.000 0.967 14 R CB -0.303 29.994 30.300 -0.004 0.000 0.862 14 R HN 0.675 nan 8.270 nan 0.000 0.436 15 Q N -0.009 119.845 119.800 0.091 0.000 2.096 15 Q HA -0.189 4.158 4.340 0.012 0.000 0.204 15 Q C 1.814 177.951 176.000 0.227 0.000 0.982 15 Q CA 1.517 57.471 55.803 0.252 0.000 0.850 15 Q CB 0.019 28.829 28.738 0.120 0.000 0.901 15 Q HN 0.306 nan 8.270 nan 0.000 0.422 16 E N 0.733 121.000 120.200 0.111 0.000 2.153 16 E HA -0.185 4.172 4.350 0.012 0.000 0.194 16 E C 1.728 178.348 176.600 0.034 0.000 0.988 16 E CA 1.009 57.447 56.400 0.063 0.000 0.811 16 E CB -0.077 29.644 29.700 0.035 0.000 0.746 16 E HN 0.116 nan 8.360 nan 0.000 0.466 17 K N 0.998 121.424 120.400 0.043 0.000 2.025 17 K HA -0.073 4.255 4.320 0.012 0.000 0.207 17 K C 1.920 178.524 176.600 0.007 0.000 1.049 17 K CA 0.756 57.056 56.287 0.022 0.000 0.933 17 K CB -0.304 32.215 32.500 0.031 0.000 0.714 17 K HN -0.021 nan 8.250 nan 0.000 0.438 18 I N 1.223 121.822 120.570 0.049 0.000 2.127 18 I HA -0.262 3.915 4.170 0.012 0.000 0.241 18 I C 2.032 178.058 176.117 -0.153 0.000 1.075 18 I CA 1.584 62.879 61.300 -0.008 0.000 1.334 18 I CB -1.128 36.931 38.000 0.098 0.000 1.040 18 I HN 0.190 nan 8.210 nan 0.000 0.405 19 K N 0.897 121.205 120.400 -0.154 0.000 2.032 19 K HA -0.124 4.203 4.320 0.012 0.000 0.209 19 K C 2.280 178.784 176.600 -0.161 0.000 1.048 19 K CA 1.776 57.946 56.287 -0.195 0.000 0.927 19 K CB -0.348 32.084 32.500 -0.114 0.000 0.712 19 K HN 0.338 nan 8.250 nan 0.000 0.441 20 A N 0.697 123.459 122.820 -0.097 0.000 1.883 20 A HA -0.162 4.165 4.320 0.012 0.000 0.217 20 A C 2.361 179.874 177.584 -0.117 0.000 1.186 20 A CA 1.692 53.680 52.037 -0.082 0.000 0.624 20 A CB -0.824 18.150 19.000 -0.044 0.000 0.822 20 A HN 0.099 nan 8.150 nan 0.000 0.444 21 V N -0.213 119.626 119.914 -0.126 0.000 2.287 21 V HA -0.281 3.846 4.120 0.012 0.000 0.248 21 V C 3.078 179.019 176.094 -0.255 0.000 1.053 21 V CA 2.090 64.300 62.300 -0.150 0.000 1.027 21 V CB -1.198 30.550 31.823 -0.124 0.000 0.646 21 V HN 0.644 nan 8.190 nan 0.000 0.447 22 A N -0.506 122.097 122.820 -0.361 0.000 1.902 22 A HA -0.211 4.116 4.320 0.012 0.000 0.217 22 A C 2.156 179.190 177.584 -0.916 0.000 1.181 22 A CA 2.148 53.766 52.037 -0.698 0.000 0.623 22 A CB -0.599 17.990 19.000 -0.685 0.000 0.818 22 A HN 0.442 nan 8.150 nan 0.000 0.443 23 L N -0.153 120.794 121.223 -0.461 0.000 2.017 23 L HA -0.134 4.213 4.340 0.012 0.000 0.208 23 L C 2.313 179.123 176.870 -0.100 0.000 1.073 23 L CA 2.731 57.465 54.840 -0.178 0.000 0.745 23 L CB -0.732 41.318 42.059 -0.015 0.000 0.894 23 L HN 0.503 nan 8.230 nan 0.000 0.432 24 E N -0.422 119.709 120.200 -0.115 0.000 2.085 24 E HA -0.238 4.119 4.350 0.012 0.000 0.194 24 E C 2.174 178.742 176.600 -0.054 0.000 0.994 24 E CA 1.811 58.173 56.400 -0.063 0.000 0.801 24 E CB -0.453 29.210 29.700 -0.063 0.000 0.743 24 E HN 0.549 nan 8.360 nan 0.000 0.453 25 L N -0.446 120.704 121.223 -0.121 0.000 2.083 25 L HA -0.139 4.208 4.340 0.012 0.000 0.209 25 L C 2.095 179.032 176.870 0.111 0.000 1.083 25 L CA 0.694 55.502 54.840 -0.054 0.000 0.752 25 L CB -0.378 41.613 42.059 -0.113 0.000 0.899 25 L HN 0.190 nan 8.230 nan 0.000 0.433 26 F N -0.173 119.801 119.950 0.040 0.000 2.216 26 F HA -0.161 4.373 4.527 0.011 0.000 0.300 26 F C 2.201 178.025 175.800 0.040 0.000 1.085 26 F CA 0.980 59.029 58.000 0.082 0.000 1.326 26 F CB -0.900 38.211 39.000 0.184 0.000 1.027 26 F HN 0.005 nan 8.300 nan 0.000 0.497 27 L N -0.861 120.471 121.223 0.182 0.000 2.202 27 L HA -0.079 4.268 4.340 0.012 0.000 0.205 27 L C 2.482 179.376 176.870 0.041 0.000 1.083 27 L CA 1.517 56.404 54.840 0.078 0.000 0.790 27 L CB -0.870 41.208 42.059 0.031 0.000 0.942 27 L HN 0.203 nan 8.230 nan 0.000 0.452 28 T N -2.801 111.775 114.554 0.037 0.000 2.837 28 T HA -0.130 4.227 4.350 0.012 0.000 0.248 28 T C 1.896 176.609 174.700 0.022 0.000 1.033 28 T CA 0.636 62.745 62.100 0.016 0.000 1.150 28 T CB -0.091 68.777 68.868 0.001 0.000 0.865 28 T HN 0.057 nan 8.240 nan 0.000 0.425 29 K N 1.315 121.737 120.400 0.037 0.000 2.167 29 K HA 0.320 4.647 4.320 0.012 0.000 0.203 29 K C 0.712 177.336 176.600 0.040 0.000 1.052 29 K CA 0.748 57.054 56.287 0.031 0.000 0.956 29 K CB -0.267 32.249 32.500 0.027 0.000 0.735 29 K HN 0.707 nan 8.250 nan 0.000 0.451 30 G N -0.491 108.357 108.800 0.080 0.000 2.742 30 G HA2 -0.234 3.733 3.960 0.012 0.000 0.686 30 G HA3 -0.234 3.733 3.960 0.012 0.000 0.686 30 G C -0.426 174.530 174.900 0.094 0.000 1.220 30 G CA -0.199 44.944 45.100 0.071 0.000 0.783 30 G HN 0.185 nan 8.290 nan 0.000 0.646 31 Y N 0.743 120.982 120.300 -0.101 0.000 2.181 31 Y HA -0.110 4.447 4.550 0.013 0.000 0.288 31 Y C 2.748 178.502 175.900 -0.243 0.000 1.146 31 Y CA 2.827 60.727 58.100 -0.334 0.000 1.164 31 Y CB 0.164 38.255 38.460 -0.615 0.000 0.982 31 Y HN 0.535 nan 8.280 nan 0.000 0.515 32 Q N -0.180 119.518 119.800 -0.170 0.000 2.187 32 Q HA -0.141 4.206 4.340 0.012 0.000 0.199 32 Q C 1.896 177.797 176.000 -0.165 0.000 0.957 32 Q CA 1.455 57.143 55.803 -0.191 0.000 0.857 32 Q CB -0.068 28.644 28.738 -0.044 0.000 0.929 32 Q HN 0.471 nan 8.270 nan 0.000 0.453 33 E N 0.305 120.445 120.200 -0.100 0.000 2.442 33 E HA 0.007 4.364 4.350 0.012 0.000 0.195 33 E C -0.290 176.271 176.600 -0.064 0.000 1.030 33 E CA 0.208 56.569 56.400 -0.066 0.000 0.869 33 E CB 0.236 29.916 29.700 -0.033 0.000 0.857 33 E HN 0.004 nan 8.360 nan 0.000 0.505 34 T N 1.038 115.550 114.554 -0.071 0.000 2.814 34 T HA 0.314 4.671 4.350 0.012 0.000 0.297 34 T C -0.011 174.644 174.700 -0.075 0.000 0.956 34 T CA 0.005 62.093 62.100 -0.020 0.000 1.123 34 T CB 0.956 69.916 68.868 0.154 0.000 0.902 34 T HN 0.198 nan 8.240 nan 0.000 0.528 35 S N 3.163 118.830 115.700 -0.054 0.000 2.681 35 S HA 0.457 4.934 4.470 0.012 0.000 0.299 35 S C 1.199 175.768 174.600 -0.052 0.000 1.113 35 S CA -1.002 57.160 58.200 -0.064 0.000 1.013 35 S CB 1.020 64.187 63.200 -0.054 0.000 1.076 35 S HN 0.399 nan 8.310 nan 0.000 0.534 36 L N 1.930 123.122 121.223 -0.052 0.000 2.034 36 L HA -0.127 4.220 4.340 0.012 0.000 0.217 36 L C 2.672 179.465 176.870 -0.127 0.000 1.077 36 L CA 2.626 57.421 54.840 -0.076 0.000 0.769 36 L CB -1.302 40.727 42.059 -0.049 0.000 0.890 36 L HN 0.983 nan 8.230 nan 0.000 0.435 37 S N -1.027 114.615 115.700 -0.096 0.000 2.368 37 S HA -0.188 4.289 4.470 0.012 0.000 0.225 37 S C 1.609 176.145 174.600 -0.107 0.000 1.030 37 S CA 1.348 59.486 58.200 -0.103 0.000 0.999 37 S CB -0.503 62.660 63.200 -0.061 0.000 0.844 37 S HN 0.656 nan 8.310 nan 0.000 0.459 38 D N 1.485 121.834 120.400 -0.085 0.000 2.133 38 D HA -0.125 4.522 4.640 0.012 0.000 0.195 38 D C 1.706 177.938 176.300 -0.113 0.000 0.997 38 D CA 1.428 55.380 54.000 -0.079 0.000 0.840 38 D CB -0.484 40.282 40.800 -0.058 0.000 0.947 38 D HN 0.497 nan 8.370 nan 0.000 0.452 39 I N 0.170 120.650 120.570 -0.150 0.000 2.286 39 I HA -0.142 4.035 4.170 0.012 0.000 0.245 39 I C 2.362 178.329 176.117 -0.250 0.000 1.104 39 I CA 0.598 61.777 61.300 -0.202 0.000 1.397 39 I CB -0.094 37.766 38.000 -0.232 0.000 1.072 39 I HN -0.049 nan 8.210 nan 0.000 0.417 40 I N 0.713 121.077 120.570 -0.342 0.000 2.179 40 I HA -0.332 3.845 4.170 0.012 0.000 0.242 40 I C 2.642 178.656 176.117 -0.172 0.000 1.088 40 I CA 1.453 62.504 61.300 -0.414 0.000 1.357 40 I CB -0.411 37.316 38.000 -0.455 0.000 1.051 40 I HN 0.222 nan 8.210 nan 0.000 0.409 41 K N 1.262 121.587 120.400 -0.125 0.000 2.001 41 K HA -0.232 4.095 4.320 0.012 0.000 0.214 41 K C 1.995 178.564 176.600 -0.053 0.000 1.050 41 K CA 1.883 58.129 56.287 -0.069 0.000 0.934 41 K CB -0.169 32.295 32.500 -0.060 0.000 0.718 41 K HN 0.121 nan 8.250 nan 0.000 0.443 42 L N 0.965 122.148 121.223 -0.066 0.000 2.478 42 L HA -0.005 4.342 4.340 0.012 0.000 0.223 42 L C 2.051 178.896 176.870 -0.042 0.000 1.140 42 L CA 0.964 55.773 54.840 -0.052 0.000 0.842 42 L CB 0.057 42.077 42.059 -0.065 0.000 0.953 42 L HN 0.109 nan 8.230 nan 0.000 0.452 43 S N -0.866 114.807 115.700 -0.044 0.000 2.496 43 S HA 0.285 4.762 4.470 0.012 0.000 0.224 43 S C 1.276 175.895 174.600 0.030 0.000 0.996 43 S CA 0.546 58.745 58.200 -0.000 0.000 0.927 43 S CB -0.193 63.019 63.200 0.021 0.000 0.774 43 S HN 0.619 nan 8.310 nan 0.000 0.524 44 G N 0.891 109.700 108.800 0.015 0.000 2.562 44 G HA2 -0.176 3.791 3.960 0.012 0.000 0.250 44 G HA3 -0.176 3.791 3.960 0.012 0.000 0.250 44 G C 0.465 175.399 174.900 0.057 0.000 1.269 44 G CA -0.360 44.756 45.100 0.026 0.000 0.919 44 G HN 0.657 nan 8.290 nan 0.000 0.574 45 G N -0.679 108.150 108.800 0.049 0.000 3.327 45 G HA2 0.397 4.364 3.960 0.012 0.000 0.240 45 G HA3 0.397 4.364 3.960 0.012 0.000 0.240 45 G C 1.144 176.078 174.900 0.056 0.000 1.222 45 G CA 1.610 46.745 45.100 0.057 0.000 0.871 45 G HN 1.625 nan 8.290 nan 0.000 0.525 46 S N -1.218 114.523 115.700 0.069 0.000 2.582 46 S HA 0.326 4.803 4.470 0.012 0.000 0.234 46 S C 0.593 175.260 174.600 0.112 0.000 0.961 46 S CA -0.588 57.649 58.200 0.061 0.000 0.953 46 S CB 0.060 63.289 63.200 0.049 0.000 0.800 46 S HN 0.514 nan 8.310 nan 0.000 0.471 47 Y N 1.153 121.451 120.300 -0.004 0.000 3.120 47 Y HA 0.414 4.971 4.550 0.012 0.000 0.144 47 Y C 0.377 176.273 175.900 -0.007 0.000 0.878 47 Y CA 0.560 58.657 58.100 -0.005 0.000 1.877 47 Y CB 0.030 38.496 38.460 0.010 0.000 1.311 47 Y HN 0.152 nan 8.280 nan 0.000 0.312 48 S N 3.356 119.286 115.700 0.383 0.000 3.312 48 S HA -0.190 4.287 4.470 0.012 0.000 0.423 48 S C -1.023 173.681 174.600 0.173 0.000 0.840 48 S CA 0.642 58.992 58.200 0.250 0.000 1.357 48 S CB -1.828 61.442 63.200 0.116 0.000 0.969 48 S HN 0.684 nan 8.310 nan 0.000 0.641 49 N N -0.358 118.560 118.700 0.363 0.000 2.584 49 N HA -0.220 4.527 4.740 0.012 0.000 0.291 49 N C -0.046 175.464 175.510 0.000 0.000 1.203 49 N CA 1.671 54.873 53.050 0.255 0.000 0.735 49 N CB -1.433 37.169 38.487 0.192 0.000 0.936 49 N HN 0.937 nan 8.380 nan 0.000 0.549 50 I N -2.162 118.212 120.570 -0.327 0.000 3.540 50 I HA 0.773 4.950 4.170 0.012 0.000 0.288 50 I C -0.546 175.419 176.117 -0.253 0.000 1.169 50 I CA -1.336 59.631 61.300 -0.555 0.000 1.038 50 I CB 1.413 38.757 38.000 -1.094 0.000 1.338 50 I HN 0.099 nan 8.210 nan 0.000 0.507 51 Y N -0.261 119.935 120.300 -0.173 0.000 2.349 51 Y HA 0.808 5.365 4.550 0.012 0.000 0.324 51 Y C -0.875 174.924 175.900 -0.168 0.000 1.005 51 Y CA -0.639 57.396 58.100 -0.109 0.000 1.240 51 Y CB 0.910 39.318 38.460 -0.087 0.000 1.117 51 Y HN 0.698 nan 8.280 nan 0.000 0.463 52 D N 2.155 122.555 120.400 -0.000 0.000 5.185 52 D HA 0.143 4.790 4.640 0.012 0.000 0.279 52 D C 0.944 177.315 176.300 0.118 0.000 1.901 52 D CA 0.510 54.483 54.000 -0.045 0.000 0.906 52 D CB -0.365 40.207 40.800 -0.381 0.000 2.433 52 D HN 0.551 nan 8.370 nan 0.000 0.538 53 G N 0.001 108.955 108.800 0.257 0.000 3.575 53 G HA2 0.248 4.215 3.960 0.012 0.000 0.273 53 G HA3 0.248 4.215 3.960 0.012 0.000 0.273 53 G C -0.124 175.099 174.900 0.540 0.000 1.053 53 G CA -0.262 45.057 45.100 0.365 0.000 0.803 53 G HN 0.198 nan 8.290 nan 0.000 0.528 54 F N 0.963 120.984 119.950 0.118 0.000 2.660 54 F HA 0.362 4.896 4.527 0.012 0.000 0.342 54 F C 1.243 177.171 175.800 0.213 0.000 1.195 54 F CA -0.369 57.733 58.000 0.170 0.000 1.300 54 F CB 0.642 39.733 39.000 0.152 0.000 1.616 54 F HN 0.041 nan 8.300 nan 0.000 0.592 55 K N 0.188 120.785 120.400 0.327 0.000 2.517 55 K HA 0.142 4.469 4.320 0.012 0.000 0.210 55 K C -0.004 176.702 176.600 0.177 0.000 1.166 55 K CA 0.053 56.490 56.287 0.250 0.000 1.030 55 K CB 1.087 33.712 32.500 0.208 0.000 0.974 55 K HN 0.357 nan 8.250 nan 0.000 0.585 56 S N -0.355 115.434 115.700 0.148 0.000 2.567 56 S HA 0.164 4.641 4.470 0.012 0.000 0.270 56 S C 0.160 174.807 174.600 0.079 0.000 1.152 56 S CA -1.009 57.243 58.200 0.087 0.000 0.835 56 S CB 1.555 64.787 63.200 0.052 0.000 1.115 56 S HN 0.172 nan 8.310 nan 0.000 0.459 57 K N 0.260 120.698 120.400 0.064 0.000 2.288 57 K HA 0.073 4.400 4.320 0.012 0.000 0.201 57 K C 0.952 177.687 176.600 0.223 0.000 1.048 57 K CA 1.378 57.749 56.287 0.140 0.000 0.956 57 K CB -0.276 32.279 32.500 0.091 0.000 0.746 57 K HN 0.504 nan 8.250 nan 0.000 0.461 58 E N 1.498 121.776 120.200 0.130 0.000 2.072 58 E HA -0.054 4.304 4.350 0.012 0.000 0.191 58 E C 2.232 179.012 176.600 0.299 0.000 0.985 58 E CA 1.429 57.953 56.400 0.207 0.000 0.801 58 E CB -0.698 29.039 29.700 0.062 0.000 0.750 58 E HN 0.518 nan 8.360 nan 0.000 0.452 59 G N 1.048 109.935 108.800 0.146 0.000 2.476 59 G HA2 -0.274 3.693 3.960 0.012 0.000 0.218 59 G HA3 -0.274 3.693 3.960 0.012 0.000 0.218 59 G C 1.560 176.583 174.900 0.206 0.000 1.164 59 G CA 0.908 46.146 45.100 0.229 0.000 0.768 59 G HN 0.169 nan 8.290 nan 0.000 0.560 60 L N -0.785 120.502 121.223 0.106 0.000 2.042 60 L HA -0.048 4.299 4.340 0.012 0.000 0.210 60 L C 2.569 179.456 176.870 0.028 0.000 1.076 60 L CA 1.178 55.977 54.840 -0.067 0.000 0.749 60 L CB -0.428 41.558 42.059 -0.122 0.000 0.893 60 L HN 0.265 nan 8.230 nan 0.000 0.432 61 F N 0.366 120.343 119.950 0.045 0.000 2.134 61 F HA -0.235 4.299 4.527 0.011 0.000 0.299 61 F C 2.029 177.580 175.800 -0.416 0.000 1.097 61 F CA 1.485 59.421 58.000 -0.107 0.000 1.264 61 F CB -0.379 38.435 39.000 -0.309 0.000 1.001 61 F HN -0.103 nan 8.300 nan 0.000 0.479 62 F N 0.582 120.347 119.950 -0.309 0.000 2.367 62 F HA -0.052 4.482 4.527 0.011 0.000 0.298 62 F C 2.340 177.979 175.800 -0.268 0.000 1.094 62 F CA 0.851 58.519 58.000 -0.555 0.000 1.409 62 F CB -0.541 38.190 39.000 -0.448 0.000 1.064 62 F HN -0.047 nan 8.300 nan 0.000 0.528 63 E N 0.553 120.777 120.200 0.039 0.000 2.150 63 E HA -0.165 4.192 4.350 0.012 0.000 0.193 63 E C 2.318 178.889 176.600 -0.047 0.000 0.985 63 E CA 1.112 57.566 56.400 0.090 0.000 0.814 63 E CB -0.304 29.516 29.700 0.200 0.000 0.752 63 E HN 0.479 nan 8.360 nan 0.000 0.466 64 I N 0.879 121.320 120.570 -0.216 0.000 2.252 64 I HA -0.243 3.934 4.170 0.012 0.000 0.245 64 I C 2.494 178.380 176.117 -0.386 0.000 1.102 64 I CA 0.778 61.905 61.300 -0.287 0.000 1.385 64 I CB -0.166 37.643 38.000 -0.318 0.000 1.064 64 I HN 0.046 nan 8.210 nan 0.000 0.414 65 L N 0.206 121.081 121.223 -0.580 0.000 2.093 65 L HA -0.219 4.128 4.340 0.012 0.000 0.208 65 L C 2.176 179.039 176.870 -0.012 0.000 1.085 65 L CA 1.174 55.720 54.840 -0.490 0.000 0.755 65 L CB -0.663 40.913 42.059 -0.804 0.000 0.904 65 L HN 0.298 nan 8.230 nan 0.000 0.435 66 D N 0.408 120.901 120.400 0.155 0.000 2.127 66 D HA -0.237 4.410 4.640 0.012 0.000 0.190 66 D C 1.682 178.028 176.300 0.076 0.000 1.000 66 D CA 1.647 55.787 54.000 0.233 0.000 0.839 66 D CB -0.245 40.682 40.800 0.212 0.000 0.955 66 D HN 0.301 nan 8.370 nan 0.000 0.446 67 D N -0.019 120.380 120.400 -0.001 0.000 2.123 67 D HA -0.107 4.540 4.640 0.012 0.000 0.196 67 D C 2.288 178.542 176.300 -0.076 0.000 0.992 67 D CA 0.444 54.422 54.000 -0.035 0.000 0.833 67 D CB -0.305 40.465 40.800 -0.051 0.000 0.954 67 D HN 0.282 nan 8.370 nan 0.000 0.455 68 I N 0.067 120.557 120.570 -0.133 0.000 2.286 68 I HA -0.213 3.964 4.170 0.012 0.000 0.245 68 I C 2.355 178.364 176.117 -0.180 0.000 1.104 68 I CA 0.533 61.694 61.300 -0.233 0.000 1.397 68 I CB 0.107 37.944 38.000 -0.273 0.000 1.072 68 I HN 0.041 nan 8.210 nan 0.000 0.417 69 C N 0.344 119.670 119.300 0.043 0.000 2.446 69 C HA -0.166 4.301 4.460 0.012 0.000 0.277 69 C C 2.793 177.888 174.990 0.175 0.000 1.275 69 C CA 0.926 60.071 59.018 0.212 0.000 1.727 69 C CB -0.821 27.126 27.740 0.345 0.000 2.010 69 C HN 0.427 nan 8.230 nan 0.000 0.486 70 K N 1.005 121.453 120.400 0.080 0.000 2.057 70 K HA -0.190 4.137 4.320 0.012 0.000 0.207 70 K C 2.055 178.731 176.600 0.127 0.000 1.049 70 K CA 1.515 57.842 56.287 0.067 0.000 0.931 70 K CB -0.101 32.406 32.500 0.011 0.000 0.714 70 K HN 0.219 nan 8.250 nan 0.000 0.440 71 K N -0.146 120.267 120.400 0.022 0.000 2.057 71 K HA -0.129 4.198 4.320 0.012 0.000 0.207 71 K C 1.671 178.317 176.600 0.077 0.000 1.049 71 K CA 1.853 58.135 56.287 -0.008 0.000 0.931 71 K CB -0.133 32.267 32.500 -0.167 0.000 0.714 71 K HN 0.414 nan 8.250 nan 0.000 0.440 72 H N -2.007 117.159 119.070 0.160 0.000 2.363 72 H HA -0.034 4.531 4.556 0.014 0.000 0.301 72 H C 1.730 177.194 175.328 0.226 0.000 1.074 72 H CA 1.143 57.276 56.048 0.143 0.000 1.354 72 H CB -0.084 29.717 29.762 0.065 0.000 1.397 72 H HN 0.133 nan 8.280 nan 0.000 0.516 73 F N 1.059 121.165 119.950 0.261 0.000 2.043 73 F HA -0.354 4.181 4.527 0.014 0.000 0.297 73 F C 2.820 178.763 175.800 0.239 0.000 1.121 73 F CA 1.754 59.892 58.000 0.231 0.000 1.199 73 F CB -0.236 38.847 39.000 0.137 0.000 0.968 73 F HN 0.259 nan 8.300 nan 0.000 0.478 74 H N 0.408 119.731 119.070 0.421 0.000 2.289 74 H HA -0.219 4.344 4.556 0.011 0.000 0.296 74 H C 2.487 177.959 175.328 0.241 0.000 1.091 74 H CA 2.296 58.524 56.048 0.300 0.000 1.274 74 H CB -0.827 29.048 29.762 0.188 0.000 1.364 74 H HN 0.395 nan 8.280 nan 0.000 0.490 75 L N 0.064 121.500 121.223 0.355 0.000 2.013 75 L HA -0.232 4.115 4.340 0.012 0.000 0.212 75 L C 2.534 179.508 176.870 0.174 0.000 1.073 75 L CA 1.551 56.528 54.840 0.228 0.000 0.753 75 L CB -0.242 41.937 42.059 0.201 0.000 0.890 75 L HN 0.206 nan 8.230 nan 0.000 0.432 76 I N -2.323 118.335 120.570 0.147 0.000 2.500 76 I HA -0.279 3.898 4.170 0.012 0.000 0.252 76 I C 2.187 178.377 176.117 0.122 0.000 1.142 76 I CA 0.828 62.167 61.300 0.066 0.000 1.451 76 I CB -0.276 37.715 38.000 -0.016 0.000 1.093 76 I HN 0.245 nan 8.210 nan 0.000 0.430 77 Y N 0.815 121.115 120.300 0.001 0.000 2.163 77 Y HA -0.291 4.266 4.550 0.012 0.000 0.288 77 Y C 2.888 178.852 175.900 0.107 0.000 1.136 77 Y CA 1.871 59.988 58.100 0.029 0.000 1.147 77 Y CB -0.330 38.112 38.460 -0.031 0.000 0.987 77 Y HN 0.079 nan 8.280 nan 0.000 0.509 78 S N 0.073 115.944 115.700 0.284 0.000 2.365 78 S HA -0.229 4.248 4.470 0.012 0.000 0.225 78 S C 2.149 176.787 174.600 0.063 0.000 1.039 78 S CA 1.702 60.016 58.200 0.190 0.000 1.033 78 S CB -0.357 62.997 63.200 0.258 0.000 0.887 78 S HN 0.395 nan 8.310 nan 0.000 0.447 79 K N 0.521 120.960 120.400 0.065 0.000 2.148 79 K HA -0.047 4.281 4.320 0.012 0.000 0.204 79 K C 2.349 178.949 176.600 0.000 0.000 1.050 79 K CA 1.642 57.947 56.287 0.031 0.000 0.942 79 K CB -0.944 31.575 32.500 0.032 0.000 0.724 79 K HN 0.774 nan 8.250 nan 0.000 0.446 80 T N -0.122 114.425 114.554 -0.011 0.000 2.732 80 T HA -0.184 4.173 4.350 0.012 0.000 0.261 80 T C 2.003 176.668 174.700 -0.059 0.000 1.040 80 T CA 1.134 63.207 62.100 -0.045 0.000 1.145 80 T CB -0.429 68.447 68.868 0.012 0.000 0.866 80 T HN 0.365 nan 8.240 nan 0.000 0.427 81 Q N 1.252 120.983 119.800 -0.116 0.000 2.291 81 Q HA -0.082 4.266 4.340 0.012 0.000 0.206 81 Q C 0.516 176.492 176.000 -0.039 0.000 0.976 81 Q CA 0.932 56.673 55.803 -0.102 0.000 0.875 81 Q CB -0.508 28.064 28.738 -0.277 0.000 0.927 81 Q HN 0.348 nan 8.270 nan 0.000 0.450 82 E N 1.502 121.684 120.200 -0.030 0.000 2.323 82 E HA 0.044 4.401 4.350 0.012 0.000 0.313 82 E C 0.775 177.369 176.600 -0.010 0.000 1.236 82 E CA 0.253 56.650 56.400 -0.006 0.000 1.333 82 E CB -0.300 29.404 29.700 0.007 0.000 1.138 82 E HN 0.709 nan 8.360 nan 0.000 0.492 83 I N -2.706 117.858 120.570 -0.009 0.000 4.547 83 I HA 0.238 4.415 4.170 0.012 0.000 0.303 83 I C 1.295 177.411 176.117 -0.002 0.000 1.188 83 I CA -0.301 60.992 61.300 -0.012 0.000 1.320 83 I CB 0.238 38.219 38.000 -0.031 0.000 1.495 83 I HN 0.100 nan 8.210 nan 0.000 0.462 84 K N 1.549 121.953 120.400 0.006 0.000 3.596 84 K HA -0.214 4.113 4.320 0.012 0.000 0.295 84 K C 0.209 176.815 176.600 0.009 0.000 1.230 84 K CA 1.861 58.155 56.287 0.011 0.000 1.029 84 K CB -1.728 30.777 32.500 0.009 0.000 1.303 84 K HN 0.669 nan 8.250 nan 0.000 0.442 85 N N -0.228 118.473 118.700 0.002 0.000 2.254 85 N HA 0.339 5.086 4.740 0.012 0.000 0.252 85 N C 0.767 176.281 175.510 0.007 0.000 1.311 85 N CA 0.909 53.958 53.050 -0.003 0.000 0.931 85 N CB -0.364 38.112 38.487 -0.018 0.000 1.088 85 N HN 0.428 nan 8.380 nan 0.000 0.421 86 G N -0.970 107.827 108.800 -0.005 0.000 2.720 86 G HA2 0.397 4.364 3.960 0.012 0.000 0.295 86 G HA3 0.397 4.364 3.960 0.012 0.000 0.295 86 G C -0.833 174.038 174.900 -0.048 0.000 1.437 86 G CA -0.569 44.510 45.100 -0.035 0.000 0.886 86 G HN 0.508 nan 8.290 nan 0.000 0.509 87 T N -0.171 114.354 114.554 -0.048 0.000 2.932 87 T HA 0.155 4.512 4.350 0.012 0.000 0.312 87 T C 1.638 176.284 174.700 -0.089 0.000 1.071 87 T CA -0.240 61.830 62.100 -0.050 0.000 1.128 87 T CB 1.163 70.010 68.868 -0.036 0.000 0.984 87 T HN 0.684 nan 8.240 nan 0.000 0.549 88 L N 1.761 122.932 121.223 -0.087 0.000 2.089 88 L HA -0.098 4.249 4.340 0.012 0.000 0.213 88 L C 2.637 179.424 176.870 -0.138 0.000 1.079 88 L CA 1.921 56.679 54.840 -0.137 0.000 0.758 88 L CB -0.863 41.151 42.059 -0.075 0.000 0.891 88 L HN 0.875 nan 8.230 nan 0.000 0.433 89 K N -0.242 120.111 120.400 -0.078 0.000 2.001 89 K HA -0.256 4.071 4.320 0.012 0.000 0.214 89 K C 1.920 178.483 176.600 -0.061 0.000 1.050 89 K CA 2.355 58.611 56.287 -0.051 0.000 0.934 89 K CB -0.195 32.290 32.500 -0.024 0.000 0.718 89 K HN 0.545 nan 8.250 nan 0.000 0.443 90 E N 0.285 120.444 120.200 -0.068 0.000 2.118 90 E HA -0.199 4.158 4.350 0.012 0.000 0.195 90 E C 2.103 178.636 176.600 -0.112 0.000 0.992 90 E CA 1.472 57.831 56.400 -0.068 0.000 0.804 90 E CB -0.181 29.481 29.700 -0.064 0.000 0.741 90 E HN 0.380 nan 8.360 nan 0.000 0.458 91 I N 0.407 120.854 120.570 -0.204 0.000 2.193 91 I HA -0.229 3.948 4.170 0.012 0.000 0.240 91 I C 2.113 178.065 176.117 -0.276 0.000 1.084 91 I CA 0.491 61.580 61.300 -0.351 0.000 1.365 91 I CB -0.214 37.405 38.000 -0.635 0.000 1.064 91 I HN 0.068 nan 8.210 nan 0.000 0.410 92 L N 0.827 121.876 121.223 -0.289 0.000 2.013 92 L HA -0.256 4.091 4.340 0.012 0.000 0.212 92 L C 2.915 179.839 176.870 0.090 0.000 1.073 92 L CA 2.710 57.394 54.840 -0.261 0.000 0.753 92 L CB -1.517 40.283 42.059 -0.431 0.000 0.890 92 L HN 0.496 nan 8.230 nan 0.000 0.432 93 T N -5.097 109.498 114.554 0.068 0.000 2.857 93 T HA -0.129 4.228 4.350 0.012 0.000 0.266 93 T C 2.180 176.953 174.700 0.123 0.000 1.048 93 T CA 1.358 63.539 62.100 0.136 0.000 1.139 93 T CB -0.395 68.523 68.868 0.083 0.000 0.874 93 T HN 0.174 nan 8.240 nan 0.000 0.455 94 S N 0.112 115.851 115.700 0.066 0.000 2.356 94 S HA -0.017 4.460 4.470 0.012 0.000 0.223 94 S C 1.488 176.149 174.600 0.103 0.000 1.032 94 S CA 1.217 59.447 58.200 0.051 0.000 1.005 94 S CB -0.756 62.439 63.200 -0.008 0.000 0.867 94 S HN 0.588 nan 8.310 nan 0.000 0.449 95 F N 2.011 121.955 119.950 -0.009 0.000 2.102 95 F HA 0.018 4.551 4.527 0.010 0.000 0.298 95 F C 2.211 178.107 175.800 0.161 0.000 1.105 95 F CA 1.506 59.540 58.000 0.057 0.000 1.239 95 F CB -1.031 37.974 39.000 0.008 0.000 0.991 95 F HN 0.272 nan 8.300 nan 0.000 0.474 96 G N 1.096 110.130 108.800 0.389 0.000 2.586 96 G HA2 -0.325 3.642 3.960 0.012 0.000 0.218 96 G HA3 -0.325 3.642 3.960 0.012 0.000 0.218 96 G C 1.727 176.715 174.900 0.146 0.000 1.216 96 G CA 1.556 46.820 45.100 0.272 0.000 0.786 96 G HN 0.438 nan 8.290 nan 0.000 0.583 97 L N 0.783 122.071 121.223 0.108 0.000 2.013 97 L HA -0.165 4.182 4.340 0.012 0.000 0.212 97 L C 3.433 180.317 176.870 0.024 0.000 1.073 97 L CA 1.472 56.350 54.840 0.063 0.000 0.753 97 L CB -0.485 41.603 42.059 0.049 0.000 0.890 97 L HN 0.343 nan 8.230 nan 0.000 0.432 98 A N -0.664 122.146 122.820 -0.016 0.000 1.872 98 A HA -0.214 4.113 4.320 0.012 0.000 0.214 98 A C 2.162 179.695 177.584 -0.086 0.000 1.187 98 A CA 1.276 53.276 52.037 -0.062 0.000 0.614 98 A CB -0.769 18.179 19.000 -0.086 0.000 0.826 98 A HN 0.362 nan 8.150 nan 0.000 0.442 99 F N 0.285 120.058 119.950 -0.295 0.000 2.051 99 F HA -0.150 4.381 4.527 0.008 0.000 0.296 99 F C 1.996 177.819 175.800 0.038 0.000 1.122 99 F CA 1.887 59.764 58.000 -0.206 0.000 1.201 99 F CB -0.268 38.523 39.000 -0.348 0.000 0.978 99 F HN 0.214 nan 8.300 nan 0.000 0.472 100 I N 0.148 120.836 120.570 0.197 0.000 2.335 100 I HA -0.308 3.869 4.170 0.012 0.000 0.251 100 I C 2.413 178.537 176.117 0.013 0.000 1.129 100 I CA 1.794 63.173 61.300 0.132 0.000 1.402 100 I CB -0.364 37.722 38.000 0.144 0.000 1.069 100 I HN 0.364 nan 8.210 nan 0.000 0.424 101 E N 0.773 120.949 120.200 -0.040 0.000 2.106 101 E HA -0.223 4.134 4.350 0.012 0.000 0.192 101 E C 2.203 178.707 176.600 -0.159 0.000 0.984 101 E CA 1.179 57.534 56.400 -0.074 0.000 0.806 101 E CB -0.033 29.630 29.700 -0.062 0.000 0.750 101 E HN 0.548 nan 8.360 nan 0.000 0.458 102 I N -0.061 120.326 120.570 -0.305 0.000 2.394 102 I HA -0.209 3.968 4.170 0.012 0.000 0.251 102 I C 1.425 177.188 176.117 -0.589 0.000 1.136 102 I CA 0.837 61.804 61.300 -0.555 0.000 1.425 102 I CB -0.037 37.393 38.000 -0.950 0.000 1.079 102 I HN 0.103 nan 8.210 nan 0.000 0.425 103 F N 0.221 119.988 119.950 -0.305 0.000 2.811 103 F HA 0.035 4.568 4.527 0.010 0.000 0.301 103 F C 1.369 177.123 175.800 -0.077 0.000 1.151 103 F CA 0.523 58.399 58.000 -0.208 0.000 1.412 103 F CB -0.179 38.653 39.000 -0.280 0.000 1.113 103 F HN 0.073 nan 8.300 nan 0.000 0.579 104 N N 0.496 119.202 118.700 0.010 0.000 2.458 104 N HA 0.079 4.827 4.740 0.012 0.000 0.274 104 N C -0.300 175.193 175.510 -0.029 0.000 1.242 104 N CA 0.148 53.200 53.050 0.004 0.000 0.904 104 N CB 0.350 38.828 38.487 -0.016 0.000 1.206 104 N HN 0.160 nan 8.380 nan 0.000 0.510 105 Q N -0.164 119.610 119.800 -0.043 0.000 2.309 105 Q HA 0.375 4.722 4.340 0.012 0.000 0.264 105 Q C -1.673 174.301 176.000 -0.044 0.000 1.008 105 Q CA -1.846 53.929 55.803 -0.047 0.000 0.853 105 Q CB 1.880 30.584 28.738 -0.057 0.000 1.314 105 Q HN -0.054 nan 8.270 nan 0.000 0.448 106 P HA -0.200 nan 4.420 nan 0.000 0.217 106 P C 0.420 177.642 177.300 -0.129 0.000 1.148 106 P CA 1.377 64.429 63.100 -0.080 0.000 0.828 106 P CB 0.569 32.222 31.700 -0.079 0.000 0.783 107 E N -0.044 120.076 120.200 -0.133 0.000 2.038 107 E HA -0.161 4.196 4.350 0.012 0.000 0.195 107 E C 2.215 178.701 176.600 -0.191 0.000 1.000 107 E CA 1.623 57.876 56.400 -0.245 0.000 0.803 107 E CB -1.361 28.297 29.700 -0.069 0.000 0.750 107 E HN 0.148 nan 8.360 nan 0.000 0.448 108 A N 0.683 123.508 122.820 0.008 0.000 1.948 108 A HA -0.213 4.114 4.320 0.012 0.000 0.220 108 A C 2.466 180.168 177.584 0.198 0.000 1.177 108 A CA 1.829 53.950 52.037 0.140 0.000 0.636 108 A CB -0.821 18.207 19.000 0.047 0.000 0.815 108 A HN 0.157 nan 8.150 nan 0.000 0.449 109 V N -0.439 119.497 119.914 0.037 0.000 2.283 109 V HA -0.160 3.967 4.120 0.012 0.000 0.243 109 V C 3.014 179.027 176.094 -0.134 0.000 1.039 109 V CA 1.723 63.982 62.300 -0.067 0.000 1.016 109 V CB -1.537 30.221 31.823 -0.108 0.000 0.650 109 V HN 0.597 nan 8.190 nan 0.000 0.449 110 A N 0.175 122.872 122.820 -0.205 0.000 1.892 110 A HA -0.220 4.107 4.320 0.012 0.000 0.218 110 A C 2.114 179.570 177.584 -0.212 0.000 1.188 110 A CA 2.185 54.061 52.037 -0.268 0.000 0.631 110 A CB -0.905 17.864 19.000 -0.385 0.000 0.822 110 A HN 0.526 nan 8.150 nan 0.000 0.447 111 F N 0.082 120.045 119.950 0.022 0.000 2.186 111 F HA -0.038 4.496 4.527 0.011 0.000 0.299 111 F C 2.691 178.509 175.800 0.029 0.000 1.090 111 F CA 0.439 58.482 58.000 0.072 0.000 1.307 111 F CB -0.641 38.443 39.000 0.140 0.000 1.019 111 F HN 0.333 nan 8.300 nan 0.000 0.489 112 G N 0.464 109.378 108.800 0.190 0.000 2.476 112 G HA2 -0.278 3.689 3.960 0.012 0.000 0.218 112 G HA3 -0.278 3.689 3.960 0.012 0.000 0.218 112 G C 1.647 176.422 174.900 -0.209 0.000 1.164 112 G CA 0.874 45.997 45.100 0.039 0.000 0.768 112 G HN 0.257 nan 8.290 nan 0.000 0.560 113 K N -0.249 120.006 120.400 -0.241 0.000 2.097 113 K HA 0.068 4.395 4.320 0.012 0.000 0.206 113 K C 2.477 178.954 176.600 -0.204 0.000 1.049 113 K CA 0.761 56.897 56.287 -0.253 0.000 0.933 113 K CB -0.198 32.177 32.500 -0.207 0.000 0.717 113 K HN 0.353 nan 8.250 nan 0.000 0.442 114 I N 0.699 121.103 120.570 -0.277 0.000 2.179 114 I HA -0.297 3.880 4.170 0.012 0.000 0.242 114 I C 2.193 178.003 176.117 -0.512 0.000 1.088 114 I CA 1.241 62.175 61.300 -0.609 0.000 1.357 114 I CB -0.297 37.043 38.000 -1.101 0.000 1.051 114 I HN 0.111 nan 8.210 nan 0.000 0.409 115 I N 0.097 120.549 120.570 -0.196 0.000 2.099 115 I HA -0.363 3.814 4.170 0.012 0.000 0.239 115 I C 2.474 178.692 176.117 0.169 0.000 1.066 115 I CA 1.958 63.294 61.300 0.059 0.000 1.324 115 I CB -0.563 37.608 38.000 0.284 0.000 1.037 115 I HN 0.120 nan 8.210 nan 0.000 0.401 116 Y N 0.610 120.889 120.300 -0.035 0.000 2.193 116 Y HA -0.325 4.231 4.550 0.011 0.000 0.285 116 Y C 2.874 178.733 175.900 -0.068 0.000 1.166 116 Y CA 1.029 59.105 58.100 -0.039 0.000 1.181 116 Y CB -0.519 37.912 38.460 -0.048 0.000 0.976 116 Y HN 0.329 nan 8.280 nan 0.000 0.520 117 S N -0.265 115.476 115.700 0.069 0.000 2.507 117 S HA -0.175 4.302 4.470 0.012 0.000 0.235 117 S C 1.262 175.889 174.600 0.045 0.000 0.988 117 S CA 0.772 58.993 58.200 0.035 0.000 0.944 117 S CB -0.250 62.953 63.200 0.004 0.000 0.762 117 S HN 0.536 nan 8.310 nan 0.000 0.526 118 Q N 0.226 120.043 119.800 0.028 0.000 2.280 118 Q HA 0.294 4.641 4.340 0.012 0.000 0.202 118 Q C 1.521 177.547 176.000 0.043 0.000 0.903 118 Q CA -0.089 55.758 55.803 0.075 0.000 0.948 118 Q CB 0.238 29.039 28.738 0.104 0.000 1.058 118 Q HN 0.465 nan 8.270 nan 0.000 0.493 119 V N -0.299 119.579 119.914 -0.061 0.000 2.594 119 V HA -0.239 3.888 4.120 0.012 0.000 0.253 119 V C 0.853 176.778 176.094 -0.283 0.000 1.069 119 V CA 1.781 63.947 62.300 -0.223 0.000 1.082 119 V CB -0.181 31.410 31.823 -0.387 0.000 0.680 119 V HN 0.475 nan 8.190 nan 0.000 0.469 120 Y N -0.915 119.412 120.300 0.045 0.000 2.458 120 Y HA 0.261 4.818 4.550 0.012 0.000 0.256 120 Y C 0.940 176.867 175.900 0.045 0.000 1.159 120 Y CA -0.336 57.787 58.100 0.038 0.000 1.261 120 Y CB 0.207 38.685 38.460 0.031 0.000 1.119 120 Y HN 0.236 nan 8.280 nan 0.000 0.524 121 D N 2.141 122.644 120.400 0.171 0.000 2.662 121 D HA -0.155 4.492 4.640 0.012 0.000 0.237 121 D C 0.906 177.258 176.300 0.086 0.000 1.154 121 D CA 0.795 54.879 54.000 0.140 0.000 0.861 121 D CB 0.676 41.577 40.800 0.168 0.000 1.146 121 D HN 0.182 nan 8.370 nan 0.000 0.518 122 K N 2.624 123.064 120.400 0.067 0.000 2.444 122 K HA -0.003 4.324 4.320 0.012 0.000 0.193 122 K C 0.112 176.695 176.600 -0.029 0.000 1.024 122 K CA 0.112 56.418 56.287 0.032 0.000 1.077 122 K CB 0.416 32.941 32.500 0.041 0.000 0.833 122 K HN 0.426 nan 8.250 nan 0.000 0.517 123 D N 0.557 120.893 120.400 -0.108 0.000 2.349 123 D HA 0.044 4.691 4.640 0.012 0.000 0.214 123 D C -0.072 175.988 176.300 -0.399 0.000 1.063 123 D CA 0.059 53.872 54.000 -0.312 0.000 0.847 123 D CB 0.386 40.832 40.800 -0.591 0.000 0.933 123 D HN 0.094 nan 8.370 nan 0.000 0.513 124 R N 0.314 120.701 120.500 -0.189 0.000 3.741 124 R HA -0.196 4.151 4.340 0.012 0.000 0.292 124 R C 0.849 177.098 176.300 -0.085 0.000 1.176 124 R CA 0.333 56.380 56.100 -0.089 0.000 0.794 124 R CB -1.832 28.436 30.300 -0.053 0.000 1.213 124 R HN 0.440 nan 8.270 nan 0.000 0.494 125 H N -0.242 118.856 119.070 0.048 0.000 2.390 125 H HA -0.167 4.396 4.556 0.012 0.000 0.298 125 H C 2.087 177.236 175.328 -0.299 0.000 1.106 125 H CA 1.817 57.838 56.048 -0.045 0.000 1.297 125 H CB 0.091 29.909 29.762 0.094 0.000 1.375 125 H HN 0.258 nan 8.280 nan 0.000 0.509 126 L N 0.810 122.004 121.223 -0.049 0.000 2.109 126 L HA 0.044 4.391 4.340 0.012 0.000 0.207 126 L C 2.513 179.435 176.870 0.087 0.000 1.086 126 L CA 1.558 56.364 54.840 -0.057 0.000 0.760 126 L CB -0.672 41.531 42.059 0.239 0.000 0.910 126 L HN 0.153 nan 8.230 nan 0.000 0.437 127 A N -0.328 122.537 122.820 0.074 0.000 1.873 127 A HA -0.178 4.149 4.320 0.012 0.000 0.215 127 A C 2.069 179.696 177.584 0.072 0.000 1.186 127 A CA 1.587 53.673 52.037 0.082 0.000 0.616 127 A CB -0.782 18.249 19.000 0.050 0.000 0.823 127 A HN 0.557 nan 8.150 nan 0.000 0.442 128 N N -0.974 117.753 118.700 0.045 0.000 2.037 128 N HA -0.241 4.506 4.740 0.012 0.000 0.196 128 N C 1.446 176.991 175.510 0.058 0.000 1.034 128 N CA 1.814 54.891 53.050 0.044 0.000 0.861 128 N CB -0.727 37.791 38.487 0.051 0.000 1.039 128 N HN 0.775 nan 8.380 nan 0.000 0.427 129 W N 1.778 122.987 121.300 -0.151 0.000 2.335 129 W HA -0.012 4.654 4.660 0.011 0.000 0.311 129 W C 2.103 178.641 176.519 0.031 0.000 1.213 129 W CA 1.170 58.434 57.345 -0.136 0.000 1.274 129 W CB -0.398 28.815 29.460 -0.411 0.000 1.148 129 W HN -0.010 nan 8.180 nan 0.000 0.498 130 I N 0.103 120.811 120.570 0.230 0.000 2.252 130 I HA -0.273 3.904 4.170 0.012 0.000 0.245 130 I C 2.344 178.501 176.117 0.066 0.000 1.102 130 I CA 1.896 63.315 61.300 0.198 0.000 1.385 130 I CB -0.769 37.416 38.000 0.308 0.000 1.064 130 I HN 0.034 nan 8.210 nan 0.000 0.414 131 E N 1.034 121.260 120.200 0.043 0.000 2.204 131 E HA -0.182 4.175 4.350 0.012 0.000 0.194 131 E C 1.261 177.826 176.600 -0.057 0.000 0.989 131 E CA 0.919 57.327 56.400 0.014 0.000 0.824 131 E CB 0.172 29.886 29.700 0.023 0.000 0.756 131 E HN 0.439 nan 8.360 nan 0.000 0.477 132 N N 0.203 118.826 118.700 -0.129 0.000 2.230 132 N HA 0.048 4.795 4.740 0.012 0.000 0.202 132 N C 0.015 175.332 175.510 -0.323 0.000 1.119 132 N CA 0.190 53.133 53.050 -0.178 0.000 0.851 132 N CB 0.617 39.027 38.487 -0.128 0.000 0.990 132 N HN 0.140 nan 8.380 nan 0.000 0.497 133 N N 0.115 118.541 118.700 -0.457 0.000 2.184 133 N HA 0.071 4.818 4.740 0.012 0.000 0.234 133 N C 0.972 175.983 175.510 -0.831 0.000 1.282 133 N CA -0.121 52.493 53.050 -0.726 0.000 0.877 133 N CB 0.752 38.532 38.487 -1.178 0.000 1.184 133 N HN 0.040 nan 8.380 nan 0.000 0.510 134 Q N 1.315 120.893 119.800 -0.370 0.000 2.156 134 Q HA -0.227 4.120 4.340 0.012 0.000 0.211 134 Q C 1.969 177.766 176.000 -0.339 0.000 0.995 134 Q CA 1.533 57.249 55.803 -0.146 0.000 0.877 134 Q CB -0.267 28.495 28.738 0.040 0.000 0.920 134 Q HN 0.607 nan 8.270 nan 0.000 0.416 135 Q N 0.071 119.658 119.800 -0.355 0.000 2.364 135 Q HA -0.120 4.227 4.340 0.012 0.000 0.209 135 Q C 0.557 176.305 176.000 -0.419 0.000 0.977 135 Q CA 1.149 56.757 55.803 -0.325 0.000 0.885 135 Q CB -0.215 28.358 28.738 -0.276 0.000 0.941 135 Q HN 0.347 nan 8.270 nan 0.000 0.464 136 N N -0.193 118.132 118.700 -0.624 0.000 2.280 136 N HA 0.147 4.894 4.740 0.012 0.000 0.192 136 N C -0.742 174.601 175.510 -0.278 0.000 1.109 136 N CA 0.046 52.734 53.050 -0.603 0.000 0.855 136 N CB 0.176 38.286 38.487 -0.628 0.000 0.974 136 N HN 0.085 nan 8.380 nan 0.000 0.482 137 F N 0.950 120.955 119.950 0.091 0.000 2.379 137 F HA 0.216 4.751 4.527 0.013 0.000 0.332 137 F C 1.898 177.935 175.800 0.396 0.000 1.096 137 F CA -1.433 56.727 58.000 0.267 0.000 1.105 137 F CB 0.806 39.940 39.000 0.224 0.000 1.189 137 F HN -0.112 nan 8.300 nan 0.000 0.515 138 S N 0.948 117.077 115.700 0.714 0.000 2.474 138 S HA -0.252 4.226 4.470 0.012 0.000 0.235 138 S C 1.773 176.700 174.600 0.545 0.000 0.997 138 S CA 0.950 59.473 58.200 0.539 0.000 0.949 138 S CB -1.162 62.402 63.200 0.608 0.000 0.766 138 S HN 0.753 nan 8.310 nan 0.000 0.517 139 Y N 3.102 123.685 120.300 0.473 0.000 2.224 139 Y HA -0.034 4.522 4.550 0.011 0.000 0.289 139 Y C 1.713 177.757 175.900 0.239 0.000 1.146 139 Y CA 0.948 59.230 58.100 0.302 0.000 1.182 139 Y CB -1.198 37.418 38.460 0.260 0.000 0.983 139 Y HN 0.095 nan 8.280 nan 0.000 0.524 140 N N 1.332 120.079 118.700 0.078 0.000 2.149 140 N HA -0.188 4.559 4.740 0.012 0.000 0.188 140 N C 1.916 177.531 175.510 0.175 0.000 1.019 140 N CA 1.991 55.090 53.050 0.080 0.000 0.857 140 N CB -0.409 38.100 38.487 0.037 0.000 0.997 140 N HN 0.500 nan 8.380 nan 0.000 0.426 141 I N 1.262 121.937 120.570 0.175 0.000 2.118 141 I HA -0.283 3.894 4.170 0.012 0.000 0.241 141 I C 2.380 178.603 176.117 0.176 0.000 1.070 141 I CA 1.054 62.454 61.300 0.166 0.000 1.327 141 I CB -0.281 37.825 38.000 0.176 0.000 1.034 141 I HN 0.092 nan 8.210 nan 0.000 0.405 142 L N -0.373 120.855 121.223 0.009 0.000 1.994 142 L HA -0.277 4.070 4.340 0.012 0.000 0.208 142 L C 2.707 179.641 176.870 0.107 0.000 1.071 142 L CA 1.544 56.305 54.840 -0.131 0.000 0.745 142 L CB -0.378 41.449 42.059 -0.386 0.000 0.892 142 L HN 0.322 nan 8.230 nan 0.000 0.431 143 M N -0.465 119.301 119.600 0.276 0.000 2.192 143 M HA -0.248 4.239 4.480 0.012 0.000 0.256 143 M C 1.945 178.376 176.300 0.220 0.000 1.076 143 M CA 2.153 57.656 55.300 0.339 0.000 1.075 143 M CB -0.498 32.298 32.600 0.326 0.000 1.368 143 M HN 0.379 nan 8.290 nan 0.000 0.406 144 G N -0.924 107.943 108.800 0.112 0.000 2.402 144 G HA2 -0.200 3.767 3.960 0.012 0.000 0.216 144 G HA3 -0.200 3.767 3.960 0.012 0.000 0.216 144 G C 1.077 175.901 174.900 -0.127 0.000 1.162 144 G CA 0.494 45.575 45.100 -0.032 0.000 0.777 144 G HN 0.461 nan 8.290 nan 0.000 0.539 145 F N -0.237 119.646 119.950 -0.112 0.000 2.259 145 F HA 0.178 4.714 4.527 0.015 0.000 0.298 145 F C 2.292 177.993 175.800 -0.165 0.000 1.088 145 F CA 0.385 58.267 58.000 -0.196 0.000 1.358 145 F CB -0.205 38.581 39.000 -0.357 0.000 1.040 145 F HN 0.013 nan 8.300 nan 0.000 0.505 146 F N 1.003 121.040 119.950 0.146 0.000 2.102 146 F HA -0.187 4.346 4.527 0.010 0.000 0.298 146 F C 2.222 178.051 175.800 0.048 0.000 1.105 146 F CA 1.336 59.383 58.000 0.077 0.000 1.239 146 F CB -0.973 38.058 39.000 0.052 0.000 0.991 146 F HN -0.167 nan 8.300 nan 0.000 0.474 147 K N -0.028 120.501 120.400 0.216 0.000 2.074 147 K HA -0.243 4.084 4.320 0.012 0.000 0.209 147 K C 1.947 178.594 176.600 0.078 0.000 1.048 147 K CA 1.804 58.160 56.287 0.115 0.000 0.926 147 K CB -0.459 32.085 32.500 0.073 0.000 0.713 147 K HN 0.450 nan 8.250 nan 0.000 0.444 148 Q N 0.654 120.488 119.800 0.058 0.000 2.172 148 Q HA -0.062 4.285 4.340 0.012 0.000 0.200 148 Q C 0.343 176.375 176.000 0.054 0.000 0.964 148 Q CA 0.506 56.328 55.803 0.032 0.000 0.855 148 Q CB 0.041 28.773 28.738 -0.011 0.000 0.918 148 Q HN 0.286 nan 8.270 nan 0.000 0.444 149 Q N 1.771 121.622 119.800 0.085 0.000 2.283 149 Q HA -0.035 4.312 4.340 0.012 0.000 0.301 149 Q C -0.286 175.756 176.000 0.070 0.000 1.063 149 Q CA 0.291 56.145 55.803 0.084 0.000 0.952 149 Q CB 0.017 28.829 28.738 0.124 0.000 1.166 149 Q HN 0.082 nan 8.270 nan 0.000 0.381 150 N N 3.084 121.814 118.700 0.051 0.000 2.605 150 N HA 0.003 4.750 4.740 0.012 0.000 0.282 150 N C -1.182 174.354 175.510 0.044 0.000 1.206 150 N CA 0.233 53.307 53.050 0.040 0.000 1.074 150 N CB -0.110 38.394 38.487 0.027 0.000 1.434 150 N HN 0.392 nan 8.380 nan 0.000 0.506 151 N N -0.071 118.662 118.700 0.056 0.000 2.521 151 N HA 0.148 4.895 4.740 0.012 0.000 0.269 151 N C 0.196 175.748 175.510 0.069 0.000 1.079 151 N CA -0.464 52.623 53.050 0.063 0.000 0.980 151 N CB 1.118 39.655 38.487 0.084 0.000 1.667 151 N HN 0.040 nan 8.380 nan 0.000 0.498 152 S N 2.200 117.939 115.700 0.066 0.000 2.353 152 S HA -0.168 4.309 4.470 0.012 0.000 0.222 152 S C 1.421 176.078 174.600 0.095 0.000 1.035 152 S CA 1.371 59.611 58.200 0.067 0.000 1.025 152 S CB -0.423 62.812 63.200 0.058 0.000 0.902 152 S HN 0.606 nan 8.310 nan 0.000 0.440 153 Y N 1.390 121.671 120.300 -0.031 0.000 2.133 153 Y HA -0.013 4.543 4.550 0.011 0.000 0.287 153 Y C 2.339 178.195 175.900 -0.072 0.000 1.134 153 Y CA 1.955 60.022 58.100 -0.056 0.000 1.133 153 Y CB -0.401 38.015 38.460 -0.073 0.000 0.987 153 Y HN 0.243 nan 8.280 nan 0.000 0.502 154 M N -0.025 119.623 119.600 0.079 0.000 2.149 154 M HA -0.253 4.234 4.480 0.012 0.000 0.261 154 M C 2.331 178.621 176.300 -0.018 0.000 1.064 154 M CA 1.882 57.169 55.300 -0.022 0.000 1.102 154 M CB -0.295 32.398 32.600 0.155 0.000 1.369 154 M HN 0.171 nan 8.290 nan 0.000 0.408 155 K N 0.234 120.653 120.400 0.031 0.000 2.031 155 K HA -0.136 4.191 4.320 0.012 0.000 0.205 155 K C 2.008 178.598 176.600 -0.017 0.000 1.049 155 K CA 1.026 57.333 56.287 0.034 0.000 0.939 155 K CB 0.156 32.681 32.500 0.042 0.000 0.717 155 K HN 0.065 nan 8.250 nan 0.000 0.438 156 K N 0.840 121.210 120.400 -0.050 0.000 2.097 156 K HA -0.116 4.211 4.320 0.012 0.000 0.206 156 K C 0.971 177.489 176.600 -0.136 0.000 1.049 156 K CA 1.457 57.698 56.287 -0.076 0.000 0.933 156 K CB -0.320 32.139 32.500 -0.069 0.000 0.717 156 K HN 0.343 nan 8.250 nan 0.000 0.442 157 N N 0.118 118.672 118.700 -0.244 0.000 2.273 157 N HA 0.159 4.906 4.740 0.012 0.000 0.231 157 N C 0.942 176.296 175.510 -0.260 0.000 1.134 157 N CA 0.087 52.956 53.050 -0.302 0.000 0.856 157 N CB 0.800 38.962 38.487 -0.543 0.000 1.068 157 N HN 0.039 nan 8.380 nan 0.000 0.510 158 A N 1.342 124.075 122.820 -0.146 0.000 1.883 158 A HA -0.249 4.079 4.320 0.012 0.000 0.217 158 A C 2.109 179.696 177.584 0.005 0.000 1.186 158 A CA 1.454 53.455 52.037 -0.060 0.000 0.624 158 A CB -0.379 18.686 19.000 0.108 0.000 0.822 158 A HN 0.464 nan 8.150 nan 0.000 0.444 159 E N -0.371 119.847 120.200 0.030 0.000 2.110 159 E HA -0.228 4.129 4.350 0.012 0.000 0.193 159 E C 2.087 178.648 176.600 -0.066 0.000 0.988 159 E CA 1.453 57.888 56.400 0.059 0.000 0.804 159 E CB -0.127 29.625 29.700 0.087 0.000 0.745 159 E HN 0.622 nan 8.360 nan 0.000 0.458 160 K N 0.240 120.577 120.400 -0.106 0.000 2.057 160 K HA -0.103 4.224 4.320 0.012 0.000 0.206 160 K C 2.272 178.807 176.600 -0.108 0.000 1.050 160 K CA 0.998 57.211 56.287 -0.124 0.000 0.935 160 K CB -0.030 32.392 32.500 -0.130 0.000 0.715 160 K HN 0.171 nan 8.250 nan 0.000 0.439 161 L N 0.380 121.494 121.223 -0.183 0.000 2.083 161 L HA -0.157 4.190 4.340 0.012 0.000 0.209 161 L C 2.578 179.487 176.870 0.065 0.000 1.083 161 L CA 1.127 55.891 54.840 -0.127 0.000 0.752 161 L CB -0.575 41.114 42.059 -0.617 0.000 0.899 161 L HN 0.233 nan 8.230 nan 0.000 0.433 162 A N -0.075 122.792 122.820 0.078 0.000 1.865 162 A HA -0.171 4.156 4.320 0.012 0.000 0.217 162 A C 2.352 179.968 177.584 0.053 0.000 1.191 162 A CA 2.053 54.214 52.037 0.206 0.000 0.623 162 A CB -0.940 18.220 19.000 0.267 0.000 0.826 162 A HN 0.175 nan 8.150 nan 0.000 0.444 163 V N -0.471 119.394 119.914 -0.083 0.000 2.515 163 V HA -0.191 3.936 4.120 0.012 0.000 0.250 163 V C 2.472 178.522 176.094 -0.073 0.000 1.058 163 V CA 1.857 64.059 62.300 -0.164 0.000 1.064 163 V CB -0.618 31.027 31.823 -0.297 0.000 0.675 163 V HN 0.582 nan 8.190 nan 0.000 0.461 164 L N -0.522 120.693 121.223 -0.012 0.000 2.023 164 L HA -0.091 4.256 4.340 0.012 0.000 0.205 164 L C 2.178 179.041 176.870 -0.011 0.000 1.073 164 L CA 2.004 56.865 54.840 0.035 0.000 0.745 164 L CB -0.840 41.305 42.059 0.144 0.000 0.900 164 L HN 0.320 nan 8.230 nan 0.000 0.435 165 F N -0.001 119.790 119.950 -0.266 0.000 2.091 165 F HA -0.313 4.221 4.527 0.010 0.000 0.299 165 F C 2.533 178.152 175.800 -0.302 0.000 1.103 165 F CA 1.944 59.604 58.000 -0.567 0.000 1.228 165 F CB -0.922 37.478 39.000 -1.000 0.000 0.984 165 F HN 0.224 nan 8.300 nan 0.000 0.477 166 C N -0.067 119.040 119.300 -0.321 0.000 2.401 166 C HA -0.222 4.245 4.460 0.012 0.000 0.276 166 C C 2.748 177.617 174.990 -0.202 0.000 1.233 166 C CA 1.856 60.614 59.018 -0.434 0.000 1.753 166 C CB -1.525 26.037 27.740 -0.296 0.000 2.029 166 C HN 0.585 nan 8.230 nan 0.000 0.478 167 T N 1.003 115.487 114.554 -0.117 0.000 2.746 167 T HA -0.171 4.186 4.350 0.012 0.000 0.267 167 T C 1.744 176.428 174.700 -0.027 0.000 1.039 167 T CA 1.573 63.641 62.100 -0.053 0.000 1.142 167 T CB -0.289 68.552 68.868 -0.045 0.000 0.866 167 T HN 0.510 nan 8.240 nan 0.000 0.444 168 M N 0.389 119.956 119.600 -0.056 0.000 2.149 168 M HA -0.033 4.454 4.480 0.012 0.000 0.261 168 M C 2.141 178.510 176.300 0.115 0.000 1.064 168 M CA 1.500 56.809 55.300 0.015 0.000 1.102 168 M CB -0.536 32.039 32.600 -0.043 0.000 1.369 168 M HN 0.197 nan 8.290 nan 0.000 0.408 169 L N -0.090 121.113 121.223 -0.033 0.000 2.072 169 L HA -0.172 4.175 4.340 0.012 0.000 0.205 169 L C 2.505 179.526 176.870 0.253 0.000 1.079 169 L CA 1.265 56.190 54.840 0.140 0.000 0.752 169 L CB -0.364 41.643 42.059 -0.086 0.000 0.906 169 L HN 0.297 nan 8.230 nan 0.000 0.436 170 K N -0.901 119.591 120.400 0.153 0.000 2.276 170 K HA 0.081 4.408 4.320 0.012 0.000 0.198 170 K C 0.469 177.106 176.600 0.061 0.000 1.052 170 K CA 0.326 56.629 56.287 0.027 0.000 0.984 170 K CB 0.457 32.825 32.500 -0.219 0.000 0.836 170 K HN -0.055 nan 8.250 nan 0.000 0.490 171 E N 1.188 121.415 120.200 0.046 0.000 2.212 171 E HA 0.197 4.554 4.350 0.012 0.000 0.270 171 E C -2.166 174.320 176.600 -0.190 0.000 0.956 171 E CA -2.507 53.869 56.400 -0.040 0.000 0.825 171 E CB 1.563 31.224 29.700 -0.065 0.000 1.167 171 E HN 0.052 nan 8.360 nan 0.000 0.400 172 P HA 0.108 nan 4.420 nan 0.000 0.266 172 P C 0.461 177.617 177.300 -0.240 0.000 1.381 172 P CA 0.202 63.126 63.100 -0.295 0.000 0.940 172 P CB 0.030 31.561 31.700 -0.282 0.000 1.435 173 Y N -0.520 119.787 120.300 0.012 0.000 2.145 173 Y HA -0.215 4.345 4.550 0.016 0.000 0.286 173 Y C 3.063 178.986 175.900 0.039 0.000 1.145 173 Y CA 1.609 59.706 58.100 -0.006 0.000 1.148 173 Y CB -1.218 37.196 38.460 -0.077 0.000 0.981 173 Y HN 0.182 nan 8.280 nan 0.000 0.507 174 H N -0.729 118.413 119.070 0.120 0.000 2.326 174 H HA -0.212 4.350 4.556 0.010 0.000 0.301 174 H C 2.148 177.536 175.328 0.101 0.000 1.081 174 H CA 2.028 58.130 56.048 0.089 0.000 1.334 174 H CB -0.321 29.455 29.762 0.024 0.000 1.385 174 H HN 0.408 nan 8.280 nan 0.000 0.504 175 H N 0.583 119.649 119.070 -0.006 0.000 2.289 175 H HA -0.149 4.413 4.556 0.010 0.000 0.294 175 H C 2.623 177.909 175.328 -0.071 0.000 1.095 175 H CA 2.279 58.330 56.048 0.005 0.000 1.256 175 H CB -0.389 29.413 29.762 0.067 0.000 1.359 175 H HN 0.282 nan 8.280 nan 0.000 0.487 176 L N -0.267 120.959 121.223 0.005 0.000 2.093 176 L HA -0.154 4.193 4.340 0.012 0.000 0.208 176 L C 2.279 179.084 176.870 -0.109 0.000 1.085 176 L CA 0.895 55.693 54.840 -0.069 0.000 0.755 176 L CB -0.393 41.655 42.059 -0.018 0.000 0.904 176 L HN 0.332 nan 8.230 nan 0.000 0.435 177 N N -0.116 118.524 118.700 -0.100 0.000 2.094 177 N HA -0.169 4.579 4.740 0.012 0.000 0.191 177 N C 1.850 177.217 175.510 -0.237 0.000 1.023 177 N CA 1.426 54.395 53.050 -0.136 0.000 0.857 177 N CB -0.416 38.011 38.487 -0.101 0.000 1.013 177 N HN 0.153 nan 8.380 nan 0.000 0.426 178 V N 1.354 121.037 119.914 -0.384 0.000 2.302 178 V HA -0.070 4.057 4.120 0.012 0.000 0.243 178 V C 2.441 178.306 176.094 -0.382 0.000 1.036 178 V CA 0.961 62.960 62.300 -0.503 0.000 1.020 178 V CB -0.415 30.863 31.823 -0.909 0.000 0.657 178 V HN 0.165 nan 8.190 nan 0.000 0.453 179 L N 0.040 121.060 121.223 -0.338 0.000 2.027 179 L HA -0.059 4.288 4.340 0.012 0.000 0.206 179 L C 2.024 178.805 176.870 -0.148 0.000 1.074 179 L CA 2.018 56.727 54.840 -0.219 0.000 0.745 179 L CB -0.238 41.683 42.059 -0.230 0.000 0.898 179 L HN 0.452 nan 8.230 nan 0.000 0.433 180 I N -5.622 114.866 120.570 -0.136 0.000 4.147 180 I HA 0.241 4.418 4.170 0.012 0.000 0.329 180 I C 0.418 176.485 176.117 -0.083 0.000 1.424 180 I CA -0.193 61.053 61.300 -0.091 0.000 1.127 180 I CB 0.388 38.348 38.000 -0.068 0.000 1.128 180 I HN 0.226 nan 8.210 nan 0.000 0.417 181 N N 1.961 120.599 118.700 -0.104 0.000 2.782 181 N HA -0.155 4.593 4.740 0.012 0.000 0.251 181 N C 0.599 176.070 175.510 -0.064 0.000 1.101 181 N CA 0.767 53.764 53.050 -0.087 0.000 0.764 181 N CB -0.633 37.811 38.487 -0.072 0.000 1.122 181 N HN 0.728 nan 8.380 nan 0.000 0.561 182 A N 0.774 123.560 122.820 -0.057 0.000 2.583 182 A HA 0.252 4.579 4.320 0.012 0.000 0.231 182 A C -1.766 175.803 177.584 -0.026 0.000 1.065 182 A CA -0.117 51.902 52.037 -0.030 0.000 0.760 182 A CB -0.023 18.970 19.000 -0.011 0.000 1.001 182 A HN 0.127 nan 8.150 nan 0.000 0.509 183 P HA 0.304 nan 4.420 nan 0.000 0.272 183 P C -0.391 176.899 177.300 -0.018 0.000 1.223 183 P CA -0.175 62.913 63.100 -0.021 0.000 0.784 183 P CB 0.327 32.015 31.700 -0.020 0.000 0.923 184 L N 1.384 122.591 121.223 -0.025 0.000 2.472 184 L HA 0.236 4.583 4.340 0.012 0.000 0.260 184 L C 1.028 177.867 176.870 -0.053 0.000 1.209 184 L CA -0.415 54.408 54.840 -0.029 0.000 0.817 184 L CB -0.023 42.020 42.059 -0.026 0.000 1.106 184 L HN 0.251 nan 8.230 nan 0.000 0.479 185 K N 1.363 121.715 120.400 -0.080 0.000 2.276 185 K HA 0.129 4.456 4.320 0.012 0.000 0.283 185 K C -0.292 176.270 176.600 -0.064 0.000 1.044 185 K CA -0.544 55.683 56.287 -0.100 0.000 0.944 185 K CB 0.534 32.937 32.500 -0.161 0.000 1.012 185 K HN 0.541 nan 8.250 nan 0.000 0.472 186 N N 1.578 120.247 118.700 -0.053 0.000 2.354 186 N HA -0.032 4.715 4.740 0.012 0.000 0.246 186 N C 0.354 175.843 175.510 -0.034 0.000 1.285 186 N CA 0.012 53.040 53.050 -0.037 0.000 0.925 186 N CB 0.571 39.040 38.487 -0.029 0.000 1.174 186 N HN 0.360 nan 8.380 nan 0.000 0.478 187 K N -0.467 119.920 120.400 -0.023 0.000 2.152 187 K HA -0.217 4.110 4.320 0.012 0.000 0.206 187 K C 1.446 178.041 176.600 -0.008 0.000 1.048 187 K CA 1.502 57.781 56.287 -0.014 0.000 0.933 187 K CB -0.173 32.322 32.500 -0.008 0.000 0.721 187 K HN 0.544 nan 8.250 nan 0.000 0.447 188 K N 2.020 122.415 120.400 -0.010 0.000 2.057 188 K HA -0.133 4.194 4.320 0.012 0.000 0.206 188 K C 1.617 178.213 176.600 -0.005 0.000 1.050 188 K CA 1.532 57.817 56.287 -0.003 0.000 0.935 188 K CB 0.058 32.555 32.500 -0.005 0.000 0.715 188 K HN 0.163 nan 8.250 nan 0.000 0.439 189 E N 0.175 120.360 120.200 -0.025 0.000 2.072 189 E HA -0.207 4.150 4.350 0.012 0.000 0.191 189 E C 2.224 178.803 176.600 -0.035 0.000 0.985 189 E CA 1.193 57.565 56.400 -0.046 0.000 0.801 189 E CB -0.078 29.572 29.700 -0.084 0.000 0.750 189 E HN 0.414 nan 8.360 nan 0.000 0.452 190 Q N 0.934 120.715 119.800 -0.032 0.000 2.014 190 Q HA -0.256 4.091 4.340 0.012 0.000 0.207 190 Q C 2.229 178.262 176.000 0.055 0.000 0.993 190 Q CA 1.933 57.735 55.803 -0.001 0.000 0.850 190 Q CB -0.167 28.568 28.738 -0.005 0.000 0.916 190 Q HN 0.027 nan 8.270 nan 0.000 0.417 191 K N 1.051 121.476 120.400 0.042 0.000 2.009 191 K HA -0.218 4.110 4.320 0.012 0.000 0.210 191 K C 1.783 178.427 176.600 0.073 0.000 1.049 191 K CA 1.834 58.154 56.287 0.056 0.000 0.929 191 K CB -0.086 32.437 32.500 0.039 0.000 0.714 191 K HN 0.155 nan 8.250 nan 0.000 0.440 192 E N -0.481 119.756 120.200 0.061 0.000 2.065 192 E HA -0.288 4.069 4.350 0.012 0.000 0.201 192 E C 2.159 178.825 176.600 0.109 0.000 1.016 192 E CA 1.697 58.140 56.400 0.072 0.000 0.818 192 E CB -0.336 29.385 29.700 0.035 0.000 0.749 192 E HN 0.495 nan 8.360 nan 0.000 0.453 193 H N 0.322 119.391 119.070 -0.002 0.000 2.423 193 H HA -0.074 4.481 4.556 -0.001 0.000 0.297 193 H C 2.093 177.492 175.328 0.117 0.000 1.075 193 H CA 1.150 57.204 56.048 0.010 0.000 1.342 193 H CB 0.208 29.896 29.762 -0.123 0.000 1.395 193 H HN 0.006 nan 8.280 nan 0.000 0.530 194 V N 1.392 121.360 119.914 0.089 0.000 2.261 194 V HA -0.240 3.887 4.120 0.012 0.000 0.246 194 V C 2.289 178.438 176.094 0.092 0.000 1.047 194 V CA 2.188 64.534 62.300 0.077 0.000 1.015 194 V CB -0.473 31.426 31.823 0.127 0.000 0.642 194 V HN 0.455 nan 8.190 nan 0.000 0.446 195 E N -0.632 119.633 120.200 0.108 0.000 2.110 195 E HA -0.244 4.113 4.350 0.012 0.000 0.193 195 E C 2.005 178.677 176.600 0.120 0.000 0.988 195 E CA 1.553 58.019 56.400 0.110 0.000 0.804 195 E CB -0.282 29.476 29.700 0.097 0.000 0.745 195 E HN 0.623 nan 8.360 nan 0.000 0.458 196 F N 1.273 121.201 119.950 -0.037 0.000 2.046 196 F HA -0.286 4.255 4.527 0.023 0.000 0.297 196 F C 2.244 178.020 175.800 -0.040 0.000 1.123 196 F CA 1.421 59.393 58.000 -0.047 0.000 1.199 196 F CB -0.311 38.634 39.000 -0.091 0.000 0.972 196 F HN -0.203 nan 8.300 nan 0.000 0.474 197 V N -0.187 119.763 119.914 0.061 0.000 2.287 197 V HA -0.322 3.805 4.120 0.012 0.000 0.248 197 V C 2.331 178.524 176.094 0.165 0.000 1.053 197 V CA 1.763 64.076 62.300 0.021 0.000 1.027 197 V CB -0.721 31.018 31.823 -0.141 0.000 0.646 197 V HN 0.327 nan 8.190 nan 0.000 0.447 198 V N 0.673 120.725 119.914 0.230 0.000 2.392 198 V HA -0.282 3.845 4.120 0.012 0.000 0.249 198 V C 2.314 178.513 176.094 0.174 0.000 1.059 198 V CA 2.420 64.897 62.300 0.295 0.000 1.051 198 V CB -1.006 30.949 31.823 0.220 0.000 0.658 198 V HN 0.700 nan 8.190 nan 0.000 0.455 199 N N 0.527 119.260 118.700 0.055 0.000 2.080 199 N HA -0.146 4.601 4.740 0.012 0.000 0.189 199 N C 1.603 177.098 175.510 -0.026 0.000 1.036 199 N CA 1.829 54.872 53.050 -0.011 0.000 0.846 199 N CB -0.322 38.117 38.487 -0.081 0.000 1.015 199 N HN 0.238 nan 8.380 nan 0.000 0.423 200 V N 0.248 120.112 119.914 -0.083 0.000 2.392 200 V HA -0.175 3.952 4.120 0.012 0.000 0.249 200 V C 2.028 178.175 176.094 0.089 0.000 1.059 200 V CA 1.604 63.870 62.300 -0.056 0.000 1.051 200 V CB -0.907 30.846 31.823 -0.116 0.000 0.658 200 V HN 0.301 nan 8.190 nan 0.000 0.455 201 F N 0.137 120.096 119.950 0.016 0.000 2.163 201 F HA -0.051 4.482 4.527 0.010 0.000 0.297 201 F C 1.934 177.748 175.800 0.024 0.000 1.094 201 F CA 1.540 59.581 58.000 0.068 0.000 1.290 201 F CB -0.085 39.027 39.000 0.187 0.000 1.017 201 F HN 0.019 nan 8.300 nan 0.000 0.483 202 L N -0.396 120.858 121.223 0.051 0.000 2.127 202 L HA -0.070 4.277 4.340 0.012 0.000 0.203 202 L C 1.573 178.393 176.870 -0.083 0.000 1.080 202 L CA 0.979 55.780 54.840 -0.065 0.000 0.768 202 L CB -0.402 41.661 42.059 0.007 0.000 0.924 202 L HN 0.116 nan 8.230 nan 0.000 0.444 203 N N -0.932 117.738 118.700 -0.050 0.000 2.317 203 N HA 0.169 4.916 4.740 0.012 0.000 0.199 203 N C 0.829 176.304 175.510 -0.060 0.000 1.145 203 N CA 0.910 53.926 53.050 -0.057 0.000 0.882 203 N CB 1.082 39.543 38.487 -0.043 0.000 1.113 203 N HN 0.244 nan 8.380 nan 0.000 0.486 204 G N 2.144 110.910 108.800 -0.056 0.000 2.860 204 G HA2 -0.244 3.723 3.960 0.012 0.000 0.553 204 G HA3 -0.244 3.723 3.960 0.012 0.000 0.553 204 G C 0.559 175.424 174.900 -0.059 0.000 1.439 204 G CA -0.061 45.007 45.100 -0.054 0.000 0.879 204 G HN 0.328 nan 8.290 nan 0.000 0.545 205 I N -2.407 118.134 120.570 -0.049 0.000 3.646 205 I HA 0.223 4.400 4.170 0.012 0.000 0.301 205 I C 1.141 177.240 176.117 -0.030 0.000 1.276 205 I CA 0.444 61.718 61.300 -0.044 0.000 1.254 205 I CB -0.164 37.820 38.000 -0.027 0.000 1.020 205 I HN 0.230 nan 8.210 nan 0.000 0.473 206 N N 1.591 120.272 118.700 -0.032 0.000 2.314 206 N HA 0.069 4.816 4.740 0.012 0.000 0.200 206 N C 0.613 176.107 175.510 -0.027 0.000 1.135 206 N CA 0.288 53.322 53.050 -0.026 0.000 0.835 206 N CB 0.230 38.701 38.487 -0.028 0.000 0.989 206 N HN 0.607 nan 8.380 nan 0.000 0.478 207 S N 0.000 115.681 115.700 -0.031 0.000 2.498 207 S HA 0.000 4.477 4.470 0.012 0.000 0.327 207 S CA 0.000 58.183 58.200 -0.028 0.000 1.107 207 S CB 0.000 63.179 63.200 -0.035 0.000 0.593 207 S HN 0.000 nan 8.310 nan 0.000 0.517