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 3hgg_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 0.000 174.696 174.700 -0.007 0.000 1.109 6 T CA 0.000 62.097 62.100 -0.005 0.000 1.349 6 T CB 0.000 68.865 68.868 -0.005 0.000 0.612 7 P HA -0.027 nan 4.420 nan 0.000 0.217 7 P C 1.470 178.761 177.300 -0.015 0.000 1.150 7 P CA 0.933 64.026 63.100 -0.012 0.000 0.832 7 P CB 0.225 31.918 31.700 -0.012 0.000 0.787 8 S N -0.469 115.223 115.700 -0.013 0.000 2.368 8 S HA -0.188 4.295 4.470 0.023 0.000 0.224 8 S C 1.971 176.564 174.600 -0.013 0.000 1.029 8 S CA 1.195 59.386 58.200 -0.015 0.000 0.988 8 S CB -0.764 62.428 63.200 -0.012 0.000 0.838 8 S HN 0.298 nan 8.310 nan 0.000 0.462 9 Q N 0.917 120.712 119.800 -0.008 0.000 2.096 9 Q HA -0.072 4.282 4.340 0.023 0.000 0.204 9 Q C 2.146 178.143 176.000 -0.005 0.000 0.982 9 Q CA 1.156 56.956 55.803 -0.005 0.000 0.850 9 Q CB -0.126 28.611 28.738 -0.002 0.000 0.901 9 Q HN 0.412 nan 8.270 nan 0.000 0.422 10 K N -0.109 120.286 120.400 -0.008 0.000 2.147 10 K HA -0.111 4.222 4.320 0.023 0.000 0.205 10 K C 2.039 178.631 176.600 -0.015 0.000 1.049 10 K CA 1.081 57.362 56.287 -0.009 0.000 0.936 10 K CB -0.010 32.484 32.500 -0.011 0.000 0.722 10 K HN 0.068 nan 8.250 nan 0.000 0.446 11 V N 1.873 121.772 119.914 -0.024 0.000 2.283 11 V HA -0.217 3.917 4.120 0.023 0.000 0.243 11 V C 2.255 178.329 176.094 -0.032 0.000 1.039 11 V CA 1.429 63.704 62.300 -0.041 0.000 1.016 11 V CB -0.346 31.446 31.823 -0.052 0.000 0.650 11 V HN 0.253 nan 8.190 nan 0.000 0.449 12 L N 0.204 121.417 121.223 -0.018 0.000 2.043 12 L HA -0.230 4.124 4.340 0.023 0.000 0.212 12 L C 2.732 179.612 176.870 0.016 0.000 1.075 12 L CA 1.804 56.644 54.840 0.001 0.000 0.752 12 L CB -0.889 41.173 42.059 0.005 0.000 0.891 12 L HN 0.383 nan 8.230 nan 0.000 0.432 13 A N -0.126 122.700 122.820 0.010 0.000 1.902 13 A HA -0.250 4.083 4.320 0.023 0.000 0.217 13 A C 2.448 180.048 177.584 0.026 0.000 1.181 13 A CA 1.816 53.863 52.037 0.016 0.000 0.623 13 A CB -0.593 18.412 19.000 0.009 0.000 0.818 13 A HN 0.342 nan 8.150 nan 0.000 0.443 14 R N -0.664 119.848 120.500 0.020 0.000 2.096 14 R HA -0.167 4.186 4.340 0.023 0.000 0.235 14 R C 2.375 178.724 176.300 0.082 0.000 1.127 14 R CA 1.801 57.921 56.100 0.033 0.000 0.968 14 R CB -0.253 30.049 30.300 0.003 0.000 0.861 14 R HN 0.705 nan 8.270 nan 0.000 0.440 15 Q N -0.283 119.567 119.800 0.083 0.000 2.079 15 Q HA -0.138 4.216 4.340 0.023 0.000 0.200 15 Q C 1.775 177.893 176.000 0.197 0.000 0.974 15 Q CA 1.271 57.197 55.803 0.207 0.000 0.840 15 Q CB 0.153 28.973 28.738 0.137 0.000 0.898 15 Q HN 0.291 nan 8.270 nan 0.000 0.430 16 E N 0.636 120.898 120.200 0.103 0.000 2.265 16 E HA -0.181 4.182 4.350 0.023 0.000 0.196 16 E C 1.673 178.297 176.600 0.041 0.000 0.996 16 E CA 0.871 57.309 56.400 0.063 0.000 0.832 16 E CB 0.015 29.738 29.700 0.038 0.000 0.756 16 E HN 0.097 nan 8.360 nan 0.000 0.491 17 K N 1.202 121.632 120.400 0.051 0.000 2.031 17 K HA -0.045 4.289 4.320 0.023 0.000 0.205 17 K C 1.925 178.535 176.600 0.018 0.000 1.049 17 K CA 0.690 56.995 56.287 0.030 0.000 0.939 17 K CB -0.237 32.285 32.500 0.036 0.000 0.717 17 K HN -0.028 nan 8.250 nan 0.000 0.438 18 I N 1.047 121.656 120.570 0.064 0.000 2.226 18 I HA -0.224 3.960 4.170 0.023 0.000 0.245 18 I C 1.978 178.035 176.117 -0.100 0.000 1.100 18 I CA 1.489 62.800 61.300 0.019 0.000 1.374 18 I CB -0.860 37.239 38.000 0.165 0.000 1.057 18 I HN 0.205 nan 8.210 nan 0.000 0.413 19 K N 0.794 121.145 120.400 -0.082 0.000 2.097 19 K HA -0.018 4.316 4.320 0.023 0.000 0.205 19 K C 2.238 178.758 176.600 -0.134 0.000 1.050 19 K CA 1.286 57.483 56.287 -0.149 0.000 0.938 19 K CB -0.152 32.289 32.500 -0.098 0.000 0.718 19 K HN 0.289 nan 8.250 nan 0.000 0.442 20 A N 0.543 123.314 122.820 -0.081 0.000 1.930 20 A HA -0.094 4.239 4.320 0.023 0.000 0.217 20 A C 2.261 179.782 177.584 -0.106 0.000 1.175 20 A CA 1.175 53.169 52.037 -0.071 0.000 0.627 20 A CB -0.487 18.491 19.000 -0.037 0.000 0.815 20 A HN 0.066 nan 8.150 nan 0.000 0.443 21 V N -0.176 119.666 119.914 -0.121 0.000 2.270 21 V HA -0.231 3.903 4.120 0.023 0.000 0.245 21 V C 3.090 179.033 176.094 -0.252 0.000 1.043 21 V CA 1.931 64.142 62.300 -0.147 0.000 1.014 21 V CB -1.165 30.584 31.823 -0.124 0.000 0.645 21 V HN 0.609 nan 8.190 nan 0.000 0.447 22 A N -0.247 122.364 122.820 -0.348 0.000 1.892 22 A HA -0.249 4.084 4.320 0.023 0.000 0.218 22 A C 2.176 179.221 177.584 -0.899 0.000 1.188 22 A CA 2.304 53.943 52.037 -0.664 0.000 0.631 22 A CB -0.744 17.886 19.000 -0.616 0.000 0.822 22 A HN 0.428 nan 8.150 nan 0.000 0.447 23 L N 0.165 121.106 121.223 -0.470 0.000 2.012 23 L HA -0.190 4.163 4.340 0.023 0.000 0.210 23 L C 2.323 179.116 176.870 -0.129 0.000 1.073 23 L CA 2.710 57.429 54.840 -0.202 0.000 0.748 23 L CB -0.909 41.140 42.059 -0.018 0.000 0.891 23 L HN 0.646 nan 8.230 nan 0.000 0.431 24 E N -0.882 119.238 120.200 -0.133 0.000 2.110 24 E HA -0.225 4.138 4.350 0.023 0.000 0.193 24 E C 2.272 178.829 176.600 -0.072 0.000 0.988 24 E CA 1.236 57.590 56.400 -0.077 0.000 0.804 24 E CB -0.114 29.544 29.700 -0.070 0.000 0.745 24 E HN 0.579 nan 8.360 nan 0.000 0.458 25 L N -0.012 121.126 121.223 -0.141 0.000 2.005 25 L HA -0.170 4.183 4.340 0.023 0.000 0.207 25 L C 2.444 179.362 176.870 0.080 0.000 1.072 25 L CA 0.885 55.678 54.840 -0.079 0.000 0.744 25 L CB -0.528 41.442 42.059 -0.148 0.000 0.895 25 L HN 0.180 nan 8.230 nan 0.000 0.433 26 F N -0.263 119.695 119.950 0.013 0.000 2.120 26 F HA -0.271 4.284 4.527 0.046 0.000 0.300 26 F C 2.320 178.113 175.800 -0.012 0.000 1.095 26 F CA 1.174 59.199 58.000 0.042 0.000 1.249 26 F CB -1.090 37.990 39.000 0.132 0.000 0.995 26 F HN 0.020 nan 8.300 nan 0.000 0.480 27 L N -0.993 120.321 121.223 0.151 0.000 2.131 27 L HA -0.087 4.267 4.340 0.023 0.000 0.206 27 L C 2.489 179.366 176.870 0.012 0.000 1.087 27 L CA 1.777 56.637 54.840 0.033 0.000 0.767 27 L CB -1.533 40.524 42.059 -0.003 0.000 0.917 27 L HN 0.162 nan 8.230 nan 0.000 0.441 28 T N -1.848 112.716 114.554 0.017 0.000 2.953 28 T HA -0.071 4.292 4.350 0.023 0.000 0.247 28 T C 1.920 176.622 174.700 0.004 0.000 1.029 28 T CA 0.811 62.911 62.100 -0.001 0.000 1.144 28 T CB 0.335 69.195 68.868 -0.012 0.000 0.870 28 T HN 0.122 nan 8.240 nan 0.000 0.446 29 K N -0.582 119.830 120.400 0.020 0.000 2.348 29 K HA 0.331 4.665 4.320 0.023 0.000 0.194 29 K C 0.384 176.999 176.600 0.024 0.000 1.052 29 K CA 0.624 56.920 56.287 0.015 0.000 1.004 29 K CB 0.484 32.989 32.500 0.010 0.000 0.873 29 K HN 0.446 nan 8.250 nan 0.000 0.523 30 G N 0.351 109.186 108.800 0.058 0.000 2.770 30 G HA2 -0.258 3.715 3.960 0.023 0.000 0.686 30 G HA3 -0.258 3.715 3.960 0.023 0.000 0.686 30 G C -0.382 174.571 174.900 0.087 0.000 1.180 30 G CA -0.197 44.935 45.100 0.053 0.000 0.767 30 G HN 0.162 nan 8.290 nan 0.000 0.646 31 Y N 0.886 121.119 120.300 -0.111 0.000 2.145 31 Y HA -0.142 4.415 4.550 0.012 0.000 0.286 31 Y C 2.859 178.639 175.900 -0.200 0.000 1.145 31 Y CA 2.901 60.815 58.100 -0.310 0.000 1.148 31 Y CB 0.060 38.166 38.460 -0.590 0.000 0.981 31 Y HN 0.547 nan 8.280 nan 0.000 0.507 32 Q N 0.114 119.837 119.800 -0.129 0.000 2.167 32 Q HA -0.151 4.203 4.340 0.023 0.000 0.202 32 Q C 1.926 177.836 176.000 -0.151 0.000 0.970 32 Q CA 1.500 57.202 55.803 -0.168 0.000 0.855 32 Q CB -0.171 28.546 28.738 -0.035 0.000 0.911 32 Q HN 0.542 nan 8.270 nan 0.000 0.438 33 E N 0.015 120.161 120.200 -0.091 0.000 2.208 33 E HA -0.011 4.353 4.350 0.023 0.000 0.193 33 E C 0.092 176.654 176.600 -0.064 0.000 0.988 33 E CA 0.521 56.886 56.400 -0.059 0.000 0.828 33 E CB 0.111 29.795 29.700 -0.027 0.000 0.763 33 E HN 0.072 nan 8.360 nan 0.000 0.478 34 T N 0.936 115.446 114.554 -0.074 0.000 2.771 34 T HA 0.355 4.718 4.350 0.023 0.000 0.291 34 T C 0.018 174.669 174.700 -0.082 0.000 0.954 34 T CA -0.476 61.603 62.100 -0.036 0.000 1.045 34 T CB 1.089 70.010 68.868 0.088 0.000 0.917 34 T HN 0.111 nan 8.240 nan 0.000 0.484 35 S N 3.269 118.930 115.700 -0.065 0.000 2.690 35 S HA 0.407 4.891 4.470 0.023 0.000 0.291 35 S C 1.322 175.885 174.600 -0.061 0.000 1.138 35 S CA -0.931 57.227 58.200 -0.069 0.000 1.013 35 S CB 0.888 64.056 63.200 -0.053 0.000 1.053 35 S HN 0.466 nan 8.310 nan 0.000 0.539 36 L N 2.356 123.543 121.223 -0.059 0.000 2.051 36 L HA -0.143 4.211 4.340 0.023 0.000 0.214 36 L C 2.708 179.510 176.870 -0.113 0.000 1.076 36 L CA 2.801 57.591 54.840 -0.084 0.000 0.758 36 L CB -1.316 40.711 42.059 -0.053 0.000 0.890 36 L HN 1.022 nan 8.230 nan 0.000 0.433 37 S N -1.233 114.425 115.700 -0.070 0.000 2.383 37 S HA -0.216 4.267 4.470 0.023 0.000 0.229 37 S C 1.614 176.171 174.600 -0.072 0.000 1.030 37 S CA 1.276 59.439 58.200 -0.061 0.000 1.002 37 S CB -1.009 62.177 63.200 -0.024 0.000 0.829 37 S HN 0.599 nan 8.310 nan 0.000 0.467 38 D N 2.049 122.408 120.400 -0.069 0.000 2.123 38 D HA -0.032 4.622 4.640 0.023 0.000 0.196 38 D C 1.812 178.053 176.300 -0.098 0.000 0.992 38 D CA 1.356 55.315 54.000 -0.069 0.000 0.833 38 D CB -0.497 40.267 40.800 -0.060 0.000 0.954 38 D HN 0.499 nan 8.370 nan 0.000 0.455 39 I N 0.317 120.806 120.570 -0.135 0.000 2.252 39 I HA -0.184 4.000 4.170 0.023 0.000 0.245 39 I C 2.241 178.237 176.117 -0.202 0.000 1.102 39 I CA 0.789 61.977 61.300 -0.186 0.000 1.385 39 I CB -0.148 37.712 38.000 -0.233 0.000 1.064 39 I HN -0.023 nan 8.210 nan 0.000 0.414 40 I N 0.674 121.101 120.570 -0.237 0.000 2.286 40 I HA -0.300 3.883 4.170 0.023 0.000 0.248 40 I C 2.632 178.704 176.117 -0.075 0.000 1.115 40 I CA 1.316 62.479 61.300 -0.228 0.000 1.392 40 I CB -0.401 37.471 38.000 -0.214 0.000 1.065 40 I HN 0.218 nan 8.210 nan 0.000 0.418 41 K N 1.323 121.687 120.400 -0.059 0.000 2.026 41 K HA -0.184 4.150 4.320 0.023 0.000 0.208 41 K C 2.023 178.607 176.600 -0.026 0.000 1.048 41 K CA 1.593 57.864 56.287 -0.027 0.000 0.929 41 K CB -0.025 32.459 32.500 -0.026 0.000 0.713 41 K HN 0.163 nan 8.250 nan 0.000 0.439 42 L N 0.760 121.956 121.223 -0.046 0.000 2.395 42 L HA 0.020 4.373 4.340 0.023 0.000 0.218 42 L C 1.985 178.834 176.870 -0.035 0.000 1.130 42 L CA 0.824 55.639 54.840 -0.042 0.000 0.826 42 L CB 0.163 42.188 42.059 -0.057 0.000 0.941 42 L HN 0.041 nan 8.230 nan 0.000 0.451 43 S N -0.700 114.978 115.700 -0.037 0.000 2.527 43 S HA 0.202 4.686 4.470 0.023 0.000 0.222 43 S C 1.508 176.125 174.600 0.028 0.000 0.985 43 S CA 0.513 58.709 58.200 -0.006 0.000 0.921 43 S CB -0.276 62.920 63.200 -0.007 0.000 0.772 43 S HN 0.602 nan 8.310 nan 0.000 0.529 44 G N 1.523 110.337 108.800 0.023 0.000 2.634 44 G HA2 -0.313 3.660 3.960 0.023 0.000 0.309 44 G HA3 -0.313 3.660 3.960 0.023 0.000 0.309 44 G C 0.779 175.714 174.900 0.058 0.000 1.265 44 G CA 0.023 45.143 45.100 0.033 0.000 0.998 44 G HN 0.693 nan 8.290 nan 0.000 0.551 45 G N -0.657 108.169 108.800 0.043 0.000 3.061 45 G HA2 0.331 4.305 3.960 0.023 0.000 0.208 45 G HA3 0.331 4.305 3.960 0.023 0.000 0.208 45 G C 1.363 176.288 174.900 0.042 0.000 1.175 45 G CA 1.437 46.562 45.100 0.041 0.000 0.812 45 G HN 0.945 nan 8.290 nan 0.000 0.523 46 S N -1.061 114.677 115.700 0.063 0.000 2.556 46 S HA 0.189 4.672 4.470 0.023 0.000 0.216 46 S C 0.971 175.640 174.600 0.116 0.000 0.970 46 S CA -0.413 57.825 58.200 0.064 0.000 0.912 46 S CB 0.067 63.302 63.200 0.059 0.000 0.790 46 S HN 0.566 nan 8.310 nan 0.000 0.504 47 Y N 1.669 121.959 120.300 -0.017 0.000 2.543 47 Y HA 0.315 4.880 4.550 0.024 0.000 0.249 47 Y C 1.520 177.379 175.900 -0.067 0.000 1.081 47 Y CA 0.898 58.979 58.100 -0.030 0.000 1.336 47 Y CB -0.599 37.860 38.460 -0.001 0.000 1.208 47 Y HN 0.169 nan 8.280 nan 0.000 0.502 48 S N -0.053 115.589 115.700 -0.097 0.000 4.059 48 S HA -0.329 4.155 4.470 0.023 0.000 0.624 48 S C -0.754 173.445 174.600 -0.668 0.000 2.019 48 S CA 1.398 59.495 58.200 -0.172 0.000 4.197 48 S CB -1.595 61.525 63.200 -0.133 0.000 0.215 48 S HN 0.599 nan 8.310 nan 0.000 0.609 49 N N 2.033 120.351 118.700 -0.638 0.000 2.476 49 N HA 0.517 5.271 4.740 0.023 0.000 0.257 49 N C -1.042 173.227 175.510 -2.068 0.000 0.970 49 N CA -0.347 52.081 53.050 -1.037 0.000 0.938 49 N CB 0.643 39.292 38.487 0.270 0.000 1.144 49 N HN 0.376 nan 8.380 nan 0.000 0.500 50 I N 2.873 122.286 120.570 -1.928 0.000 2.354 50 I HA 0.232 4.415 4.170 0.023 0.000 0.292 50 I C 0.023 175.574 176.117 -0.943 0.000 0.989 50 I CA -0.575 59.946 61.300 -1.298 0.000 1.188 50 I CB 0.374 38.089 38.000 -0.475 0.000 1.342 50 I HN 0.618 nan 8.210 nan 0.000 0.457 51 Y N 1.712 121.995 120.300 -0.028 0.000 2.563 51 Y HA 0.178 4.741 4.550 0.022 0.000 0.250 51 Y C 1.391 177.408 175.900 0.194 0.000 1.126 51 Y CA -0.743 57.454 58.100 0.163 0.000 1.231 51 Y CB -0.024 38.493 38.460 0.096 0.000 1.288 51 Y HN 0.429 nan 8.280 nan 0.000 0.537 52 D N 1.373 121.942 120.400 0.282 0.000 2.097 52 D HA -0.099 4.554 4.640 0.023 0.000 0.195 52 D C 1.758 178.256 176.300 0.330 0.000 0.989 52 D CA 1.658 55.807 54.000 0.250 0.000 0.827 52 D CB -0.374 40.497 40.800 0.119 0.000 0.966 52 D HN 0.464 nan 8.370 nan 0.000 0.456 53 G N -1.328 107.788 108.800 0.526 0.000 3.441 53 G HA2 0.177 4.150 3.960 0.023 0.000 0.263 53 G HA3 0.177 4.150 3.960 0.023 0.000 0.263 53 G C 0.119 175.323 174.900 0.506 0.000 1.014 53 G CA -0.359 45.026 45.100 0.475 0.000 0.833 53 G HN 0.028 nan 8.290 nan 0.000 0.514 54 F N 0.951 121.012 119.950 0.185 0.000 2.647 54 F HA 0.361 4.904 4.527 0.027 0.000 0.300 54 F C 1.821 177.770 175.800 0.248 0.000 1.106 54 F CA -0.845 57.275 58.000 0.200 0.000 1.313 54 F CB 0.795 39.925 39.000 0.216 0.000 1.007 54 F HN -0.022 nan 8.300 nan 0.000 0.536 55 K N 0.071 120.702 120.400 0.385 0.000 2.243 55 K HA 0.121 4.455 4.320 0.023 0.000 0.201 55 K C 0.852 177.590 176.600 0.231 0.000 1.051 55 K CA 0.587 57.075 56.287 0.336 0.000 0.970 55 K CB 0.046 32.718 32.500 0.287 0.000 0.755 55 K HN 0.324 nan 8.250 nan 0.000 0.465 56 S N -0.126 115.674 115.700 0.167 0.000 2.627 56 S HA 0.281 4.764 4.470 0.023 0.000 0.283 56 S C 0.641 175.267 174.600 0.043 0.000 1.127 56 S CA -0.964 57.288 58.200 0.087 0.000 0.863 56 S CB 2.663 65.902 63.200 0.065 0.000 1.121 56 S HN 0.087 nan 8.310 nan 0.000 0.479 57 K N 0.451 120.865 120.400 0.024 0.000 2.209 57 K HA -0.123 4.210 4.320 0.023 0.000 0.204 57 K C 0.975 177.662 176.600 0.145 0.000 1.048 57 K CA 1.775 58.112 56.287 0.084 0.000 0.940 57 K CB -0.302 32.223 32.500 0.041 0.000 0.729 57 K HN 0.628 nan 8.250 nan 0.000 0.451 58 E N 0.514 120.729 120.200 0.026 0.000 2.072 58 E HA -0.079 4.285 4.350 0.023 0.000 0.191 58 E C 2.003 178.679 176.600 0.126 0.000 0.985 58 E CA 1.481 57.886 56.400 0.008 0.000 0.801 58 E CB -0.499 28.970 29.700 -0.385 0.000 0.750 58 E HN 0.566 nan 8.360 nan 0.000 0.452 59 G N 0.380 109.220 108.800 0.068 0.000 2.422 59 G HA2 -0.219 3.755 3.960 0.023 0.000 0.218 59 G HA3 -0.219 3.755 3.960 0.023 0.000 0.218 59 G C 1.517 176.489 174.900 0.120 0.000 1.146 59 G CA 0.566 45.777 45.100 0.186 0.000 0.769 59 G HN 0.147 nan 8.290 nan 0.000 0.547 60 L N -0.786 120.448 121.223 0.019 0.000 2.056 60 L HA 0.032 4.386 4.340 0.023 0.000 0.207 60 L C 2.536 179.415 176.870 0.015 0.000 1.078 60 L CA 0.957 55.723 54.840 -0.124 0.000 0.749 60 L CB -0.447 41.519 42.059 -0.155 0.000 0.901 60 L HN 0.245 nan 8.230 nan 0.000 0.433 61 F N 0.487 120.458 119.950 0.036 0.000 2.126 61 F HA -0.270 4.288 4.527 0.051 0.000 0.299 61 F C 2.072 177.652 175.800 -0.366 0.000 1.096 61 F CA 1.597 59.547 58.000 -0.082 0.000 1.255 61 F CB -0.377 38.417 39.000 -0.344 0.000 0.997 61 F HN -0.110 nan 8.300 nan 0.000 0.479 62 F N 0.431 120.251 119.950 -0.217 0.000 2.259 62 F HA -0.089 4.446 4.527 0.013 0.000 0.298 62 F C 2.422 178.056 175.800 -0.276 0.000 1.088 62 F CA 0.895 58.613 58.000 -0.470 0.000 1.358 62 F CB -0.456 38.376 39.000 -0.280 0.000 1.040 62 F HN -0.076 nan 8.300 nan 0.000 0.505 63 E N 0.593 120.810 120.200 0.028 0.000 2.110 63 E HA -0.196 4.167 4.350 0.023 0.000 0.193 63 E C 2.351 178.899 176.600 -0.087 0.000 0.988 63 E CA 1.237 57.658 56.400 0.035 0.000 0.804 63 E CB -0.341 29.372 29.700 0.022 0.000 0.745 63 E HN 0.470 nan 8.360 nan 0.000 0.458 64 I N 0.509 120.942 120.570 -0.229 0.000 2.202 64 I HA -0.255 3.928 4.170 0.023 0.000 0.242 64 I C 2.518 178.367 176.117 -0.447 0.000 1.091 64 I CA 0.469 61.589 61.300 -0.300 0.000 1.368 64 I CB -0.173 37.650 38.000 -0.296 0.000 1.058 64 I HN 0.074 nan 8.210 nan 0.000 0.410 65 L N 0.818 121.623 121.223 -0.697 0.000 2.083 65 L HA -0.249 4.105 4.340 0.023 0.000 0.209 65 L C 1.979 178.724 176.870 -0.208 0.000 1.083 65 L CA 1.916 56.328 54.840 -0.714 0.000 0.752 65 L CB -0.755 40.648 42.059 -1.092 0.000 0.899 65 L HN 0.191 nan 8.230 nan 0.000 0.433 66 D N -0.021 120.389 120.400 0.016 0.000 2.127 66 D HA -0.233 4.421 4.640 0.023 0.000 0.190 66 D C 1.761 178.071 176.300 0.017 0.000 1.000 66 D CA 1.811 55.930 54.000 0.199 0.000 0.839 66 D CB -0.209 40.711 40.800 0.199 0.000 0.955 66 D HN 0.394 nan 8.370 nan 0.000 0.446 67 D N 0.055 120.415 120.400 -0.066 0.000 2.123 67 D HA -0.118 4.535 4.640 0.023 0.000 0.196 67 D C 2.302 178.508 176.300 -0.157 0.000 0.992 67 D CA 0.426 54.369 54.000 -0.095 0.000 0.833 67 D CB -0.355 40.388 40.800 -0.095 0.000 0.954 67 D HN 0.307 nan 8.370 nan 0.000 0.455 68 I N 0.118 120.533 120.570 -0.258 0.000 2.252 68 I HA -0.258 3.926 4.170 0.023 0.000 0.245 68 I C 2.356 178.191 176.117 -0.471 0.000 1.102 68 I CA 0.632 61.682 61.300 -0.417 0.000 1.385 68 I CB -0.001 37.649 38.000 -0.583 0.000 1.064 68 I HN 0.068 nan 8.210 nan 0.000 0.414 69 C N 0.572 119.747 119.300 -0.209 0.000 2.435 69 C HA -0.115 4.359 4.460 0.023 0.000 0.279 69 C C 2.716 177.725 174.990 0.032 0.000 1.321 69 C CA 0.660 59.687 59.018 0.015 0.000 1.752 69 C CB -0.836 27.089 27.740 0.309 0.000 1.959 69 C HN 0.400 nan 8.230 nan 0.000 0.500 70 K N 0.912 121.272 120.400 -0.067 0.000 2.009 70 K HA -0.190 4.143 4.320 0.023 0.000 0.210 70 K C 2.069 178.577 176.600 -0.153 0.000 1.049 70 K CA 1.609 57.796 56.287 -0.166 0.000 0.929 70 K CB -0.150 32.248 32.500 -0.171 0.000 0.714 70 K HN 0.486 nan 8.250 nan 0.000 0.440 71 K N -0.416 119.936 120.400 -0.081 0.000 2.148 71 K HA -0.135 4.199 4.320 0.023 0.000 0.204 71 K C 2.082 178.769 176.600 0.146 0.000 1.050 71 K CA 1.120 57.417 56.287 0.017 0.000 0.942 71 K CB -0.121 32.376 32.500 -0.005 0.000 0.724 71 K HN 0.203 nan 8.250 nan 0.000 0.446 72 H N -0.283 118.816 119.070 0.048 0.000 2.321 72 H HA -0.106 4.462 4.556 0.020 0.000 0.300 72 H C 1.766 177.180 175.328 0.143 0.000 1.087 72 H CA 1.138 57.222 56.048 0.059 0.000 1.319 72 H CB -0.486 29.305 29.762 0.048 0.000 1.379 72 H HN 0.142 nan 8.280 nan 0.000 0.501 73 F N 1.002 121.052 119.950 0.167 0.000 2.031 73 F HA -0.265 4.275 4.527 0.021 0.000 0.295 73 F C 2.689 178.629 175.800 0.235 0.000 1.133 73 F CA 1.614 59.710 58.000 0.160 0.000 1.188 73 F CB -0.242 38.781 39.000 0.038 0.000 0.974 73 F HN 0.169 nan 8.300 nan 0.000 0.473 74 H N 0.375 119.726 119.070 0.468 0.000 2.321 74 H HA -0.249 4.322 4.556 0.024 0.000 0.295 74 H C 2.262 177.735 175.328 0.242 0.000 1.102 74 H CA 2.010 58.256 56.048 0.330 0.000 1.266 74 H CB -1.134 28.756 29.762 0.213 0.000 1.363 74 H HN 0.404 nan 8.280 nan 0.000 0.492 75 L N -0.070 121.337 121.223 0.306 0.000 2.083 75 L HA -0.117 4.236 4.340 0.023 0.000 0.209 75 L C 2.200 179.134 176.870 0.108 0.000 1.083 75 L CA 1.145 56.091 54.840 0.177 0.000 0.752 75 L CB -0.215 41.924 42.059 0.135 0.000 0.899 75 L HN 0.141 nan 8.230 nan 0.000 0.433 76 I N -1.595 119.020 120.570 0.074 0.000 2.406 76 I HA -0.276 3.907 4.170 0.023 0.000 0.249 76 I C 2.232 178.378 176.117 0.049 0.000 1.122 76 I CA 0.952 62.240 61.300 -0.020 0.000 1.431 76 I CB -0.254 37.664 38.000 -0.137 0.000 1.087 76 I HN 0.292 nan 8.210 nan 0.000 0.424 77 Y N 0.743 121.020 120.300 -0.038 0.000 2.274 77 Y HA -0.289 4.274 4.550 0.022 0.000 0.290 77 Y C 2.784 178.731 175.900 0.078 0.000 1.145 77 Y CA 1.776 59.887 58.100 0.019 0.000 1.203 77 Y CB -0.030 38.467 38.460 0.062 0.000 0.984 77 Y HN 0.084 nan 8.280 nan 0.000 0.533 78 S N -0.031 115.753 115.700 0.139 0.000 2.345 78 S HA -0.145 4.338 4.470 0.023 0.000 0.219 78 S C 1.965 176.556 174.600 -0.016 0.000 1.031 78 S CA 1.297 59.534 58.200 0.061 0.000 0.984 78 S CB -0.210 63.056 63.200 0.109 0.000 0.874 78 S HN 0.428 nan 8.310 nan 0.000 0.451 79 K N 0.580 120.978 120.400 -0.004 0.000 2.281 79 K HA -0.023 4.311 4.320 0.023 0.000 0.203 79 K C 2.021 178.591 176.600 -0.050 0.000 1.046 79 K CA 1.158 57.433 56.287 -0.020 0.000 0.938 79 K CB -0.950 31.541 32.500 -0.015 0.000 0.737 79 K HN 0.369 nan 8.250 nan 0.000 0.458 80 T N 1.224 115.734 114.554 -0.074 0.000 2.904 80 T HA -0.109 4.255 4.350 0.023 0.000 0.243 80 T C 1.914 176.539 174.700 -0.125 0.000 1.024 80 T CA 1.163 63.199 62.100 -0.107 0.000 1.158 80 T CB -0.034 68.811 68.868 -0.038 0.000 0.867 80 T HN 0.281 nan 8.240 nan 0.000 0.429 81 Q N 1.547 121.182 119.800 -0.275 0.000 2.096 81 Q HA -0.140 4.213 4.340 0.023 0.000 0.208 81 Q C 0.783 176.725 176.000 -0.097 0.000 0.993 81 Q CA 1.561 57.191 55.803 -0.289 0.000 0.862 81 Q CB -0.263 28.194 28.738 -0.468 0.000 0.915 81 Q HN 0.196 nan 8.270 nan 0.000 0.416 82 E N 0.392 120.549 120.200 -0.073 0.000 1.892 82 E HA 0.252 4.615 4.350 0.023 0.000 0.271 82 E C -1.111 175.469 176.600 -0.032 0.000 1.146 82 E CA -0.170 56.210 56.400 -0.032 0.000 1.096 82 E CB -0.189 29.502 29.700 -0.016 0.000 1.155 82 E HN 0.319 nan 8.360 nan 0.000 0.458 83 I N 2.594 123.146 120.570 -0.029 0.000 2.647 83 I HA 0.123 4.306 4.170 0.023 0.000 0.295 83 I C -0.666 175.443 176.117 -0.014 0.000 1.078 83 I CA -0.983 60.297 61.300 -0.033 0.000 1.048 83 I CB 1.472 39.430 38.000 -0.069 0.000 1.239 83 I HN -0.038 nan 8.210 nan 0.000 0.421 84 K N 5.347 125.739 120.400 -0.013 0.000 2.219 84 K HA 0.255 4.589 4.320 0.023 0.000 0.280 84 K C -0.463 176.136 176.600 -0.002 0.000 1.104 84 K CA -0.075 56.210 56.287 -0.003 0.000 0.925 84 K CB -0.630 31.868 32.500 -0.003 0.000 1.261 84 K HN 0.590 nan 8.250 nan 0.000 0.445 85 N N 1.339 120.045 118.700 0.010 0.000 2.712 85 N HA -0.201 4.552 4.740 0.023 0.000 0.263 85 N C 0.247 175.757 175.510 -0.000 0.000 0.954 85 N CA 1.387 54.447 53.050 0.016 0.000 0.812 85 N CB -1.137 37.359 38.487 0.015 0.000 0.912 85 N HN 0.855 nan 8.380 nan 0.000 0.551 86 G N -0.440 108.347 108.800 -0.021 0.000 2.544 86 G HA2 0.354 4.328 3.960 0.023 0.000 0.242 86 G HA3 0.354 4.328 3.960 0.023 0.000 0.242 86 G C 0.702 175.572 174.900 -0.050 0.000 1.247 86 G CA -0.027 45.045 45.100 -0.047 0.000 0.840 86 G HN 0.398 nan 8.290 nan 0.000 0.578 87 T N -0.059 114.467 114.554 -0.045 0.000 2.701 87 T HA 0.044 4.407 4.350 0.023 0.000 0.303 87 T C 1.618 176.274 174.700 -0.073 0.000 1.030 87 T CA -0.424 61.653 62.100 -0.040 0.000 1.010 87 T CB 0.636 69.487 68.868 -0.027 0.000 1.007 87 T HN 0.228 nan 8.240 nan 0.000 0.532 88 L N 0.781 121.973 121.223 -0.052 0.000 2.017 88 L HA 0.016 4.369 4.340 0.023 0.000 0.208 88 L C 2.770 179.582 176.870 -0.097 0.000 1.073 88 L CA 2.043 56.837 54.840 -0.076 0.000 0.745 88 L CB -1.229 40.830 42.059 -0.001 0.000 0.894 88 L HN 0.957 nan 8.230 nan 0.000 0.432 89 K N -0.476 119.896 120.400 -0.047 0.000 2.059 89 K HA -0.272 4.061 4.320 0.023 0.000 0.212 89 K C 1.942 178.512 176.600 -0.050 0.000 1.050 89 K CA 2.298 58.567 56.287 -0.030 0.000 0.927 89 K CB -0.161 32.335 32.500 -0.007 0.000 0.714 89 K HN 0.469 nan 8.250 nan 0.000 0.447 90 E N 0.018 120.178 120.200 -0.067 0.000 2.107 90 E HA -0.140 4.224 4.350 0.023 0.000 0.191 90 E C 2.003 178.534 176.600 -0.115 0.000 0.982 90 E CA 1.336 57.694 56.400 -0.069 0.000 0.809 90 E CB -0.167 29.496 29.700 -0.062 0.000 0.756 90 E HN 0.579 nan 8.360 nan 0.000 0.459 91 I N -1.345 119.101 120.570 -0.207 0.000 2.546 91 I HA -0.119 4.064 4.170 0.023 0.000 0.255 91 I C 1.844 177.800 176.117 -0.269 0.000 1.163 91 I CA 0.892 61.990 61.300 -0.338 0.000 1.457 91 I CB -0.081 37.525 38.000 -0.658 0.000 1.092 91 I HN -0.041 nan 8.210 nan 0.000 0.434 92 L N 1.265 122.341 121.223 -0.246 0.000 2.056 92 L HA -0.108 4.246 4.340 0.023 0.000 0.207 92 L C 2.824 179.731 176.870 0.061 0.000 1.078 92 L CA 2.485 57.178 54.840 -0.246 0.000 0.749 92 L CB -1.178 40.679 42.059 -0.336 0.000 0.901 92 L HN 0.645 nan 8.230 nan 0.000 0.433 93 T N -4.570 110.017 114.554 0.056 0.000 3.043 93 T HA -0.091 4.272 4.350 0.023 0.000 0.263 93 T C 2.157 176.916 174.700 0.099 0.000 1.094 93 T CA 1.185 63.356 62.100 0.118 0.000 1.127 93 T CB -0.180 68.733 68.868 0.076 0.000 0.905 93 T HN 0.199 nan 8.240 nan 0.000 0.490 94 S N 0.114 115.843 115.700 0.048 0.000 2.338 94 S HA -0.044 4.439 4.470 0.023 0.000 0.218 94 S C 1.568 176.224 174.600 0.093 0.000 1.032 94 S CA 1.211 59.431 58.200 0.034 0.000 0.999 94 S CB -0.873 62.307 63.200 -0.032 0.000 0.905 94 S HN 0.579 nan 8.310 nan 0.000 0.439 95 F N 2.159 122.087 119.950 -0.038 0.000 2.065 95 F HA -0.049 4.491 4.527 0.021 0.000 0.298 95 F C 2.275 178.157 175.800 0.136 0.000 1.112 95 F CA 1.889 59.903 58.000 0.024 0.000 1.212 95 F CB -1.099 37.882 39.000 -0.032 0.000 0.975 95 F HN 0.324 nan 8.300 nan 0.000 0.476 96 G N 0.935 109.998 108.800 0.439 0.000 2.553 96 G HA2 -0.317 3.657 3.960 0.023 0.000 0.218 96 G HA3 -0.317 3.657 3.960 0.023 0.000 0.218 96 G C 1.734 176.737 174.900 0.171 0.000 1.195 96 G CA 1.509 46.796 45.100 0.312 0.000 0.779 96 G HN 0.459 nan 8.290 nan 0.000 0.577 97 L N 0.687 121.978 121.223 0.113 0.000 2.013 97 L HA -0.152 4.202 4.340 0.023 0.000 0.212 97 L C 3.463 180.346 176.870 0.021 0.000 1.073 97 L CA 1.359 56.236 54.840 0.062 0.000 0.753 97 L CB -0.549 41.536 42.059 0.043 0.000 0.890 97 L HN 0.338 nan 8.230 nan 0.000 0.432 98 A N -0.544 122.264 122.820 -0.019 0.000 1.933 98 A HA -0.245 4.089 4.320 0.023 0.000 0.218 98 A C 2.158 179.681 177.584 -0.102 0.000 1.175 98 A CA 1.450 53.440 52.037 -0.077 0.000 0.628 98 A CB -0.758 18.175 19.000 -0.111 0.000 0.814 98 A HN 0.383 nan 8.150 nan 0.000 0.444 99 F N 0.132 119.913 119.950 -0.282 0.000 2.051 99 F HA -0.117 4.424 4.527 0.023 0.000 0.296 99 F C 1.983 177.801 175.800 0.029 0.000 1.122 99 F CA 1.805 59.682 58.000 -0.204 0.000 1.201 99 F CB -0.282 38.548 39.000 -0.283 0.000 0.978 99 F HN 0.217 nan 8.300 nan 0.000 0.472 100 I N 0.092 120.745 120.570 0.138 0.000 2.286 100 I HA -0.280 3.903 4.170 0.023 0.000 0.248 100 I C 2.437 178.548 176.117 -0.009 0.000 1.115 100 I CA 1.695 63.043 61.300 0.079 0.000 1.392 100 I CB -0.408 37.673 38.000 0.136 0.000 1.065 100 I HN 0.342 nan 8.210 nan 0.000 0.418 101 E N 0.888 121.064 120.200 -0.040 0.000 2.110 101 E HA -0.248 4.116 4.350 0.023 0.000 0.193 101 E C 2.242 178.757 176.600 -0.141 0.000 0.988 101 E CA 1.388 57.747 56.400 -0.068 0.000 0.804 101 E CB -0.104 29.560 29.700 -0.059 0.000 0.745 101 E HN 0.570 nan 8.360 nan 0.000 0.458 102 I N -0.075 120.336 120.570 -0.266 0.000 2.286 102 I HA -0.251 3.932 4.170 0.023 0.000 0.248 102 I C 1.468 177.251 176.117 -0.557 0.000 1.115 102 I CA 1.082 62.078 61.300 -0.507 0.000 1.392 102 I CB -0.074 37.391 38.000 -0.891 0.000 1.065 102 I HN 0.123 nan 8.210 nan 0.000 0.418 103 F N -0.001 119.756 119.950 -0.321 0.000 2.765 103 F HA 0.092 4.630 4.527 0.017 0.000 0.302 103 F C 1.278 177.032 175.800 -0.076 0.000 1.111 103 F CA 0.316 58.174 58.000 -0.236 0.000 1.359 103 F CB -0.097 38.676 39.000 -0.379 0.000 1.097 103 F HN 0.054 nan 8.300 nan 0.000 0.577 104 N N 0.598 119.315 118.700 0.029 0.000 2.453 104 N HA 0.082 4.836 4.740 0.023 0.000 0.270 104 N C -0.277 175.231 175.510 -0.003 0.000 1.195 104 N CA 0.121 53.186 53.050 0.026 0.000 0.902 104 N CB 0.363 38.852 38.487 0.002 0.000 1.186 104 N HN 0.158 nan 8.380 nan 0.000 0.510 105 Q N -0.051 119.741 119.800 -0.012 0.000 2.274 105 Q HA 0.356 4.709 4.340 0.023 0.000 0.260 105 Q C -1.683 174.324 176.000 0.013 0.000 0.974 105 Q CA -1.894 53.903 55.803 -0.010 0.000 0.876 105 Q CB 1.734 30.459 28.738 -0.022 0.000 1.297 105 Q HN -0.031 nan 8.270 nan 0.000 0.446 106 P HA -0.165 nan 4.420 nan 0.000 0.220 106 P C 0.360 177.647 177.300 -0.023 0.000 1.144 106 P CA 1.219 64.309 63.100 -0.017 0.000 0.800 106 P CB 0.577 32.257 31.700 -0.032 0.000 0.772 107 E N -0.143 120.067 120.200 0.016 0.000 2.072 107 E HA -0.097 4.267 4.350 0.023 0.000 0.191 107 E C 2.211 178.925 176.600 0.190 0.000 0.985 107 E CA 1.350 57.785 56.400 0.059 0.000 0.801 107 E CB -1.235 28.581 29.700 0.194 0.000 0.750 107 E HN 0.121 nan 8.360 nan 0.000 0.452 108 A N 0.713 123.638 122.820 0.175 0.000 1.892 108 A HA -0.229 4.104 4.320 0.023 0.000 0.218 108 A C 2.474 180.250 177.584 0.321 0.000 1.188 108 A CA 1.983 54.160 52.037 0.232 0.000 0.631 108 A CB -0.955 18.104 19.000 0.097 0.000 0.822 108 A HN 0.161 nan 8.150 nan 0.000 0.447 109 V N -0.430 119.586 119.914 0.170 0.000 2.358 109 V HA -0.177 3.956 4.120 0.023 0.000 0.246 109 V C 2.975 179.028 176.094 -0.068 0.000 1.047 109 V CA 1.827 64.146 62.300 0.033 0.000 1.035 109 V CB -1.446 30.355 31.823 -0.036 0.000 0.658 109 V HN 0.609 nan 8.190 nan 0.000 0.452 110 A N -0.368 122.371 122.820 -0.136 0.000 1.969 110 A HA -0.111 4.222 4.320 0.023 0.000 0.218 110 A C 2.041 179.434 177.584 -0.319 0.000 1.169 110 A CA 1.648 53.516 52.037 -0.282 0.000 0.635 110 A CB -0.652 18.106 19.000 -0.404 0.000 0.810 110 A HN 0.514 nan 8.150 nan 0.000 0.445 111 F N -0.109 119.865 119.950 0.041 0.000 2.234 111 F HA 0.090 4.626 4.527 0.015 0.000 0.296 111 F C 2.648 178.488 175.800 0.066 0.000 1.089 111 F CA 0.554 58.615 58.000 0.102 0.000 1.343 111 F CB -0.624 38.468 39.000 0.154 0.000 1.040 111 F HN 0.295 nan 8.300 nan 0.000 0.498 112 G N 0.678 109.623 108.800 0.241 0.000 2.513 112 G HA2 -0.295 3.679 3.960 0.023 0.000 0.219 112 G HA3 -0.295 3.679 3.960 0.023 0.000 0.219 112 G C 1.673 176.491 174.900 -0.137 0.000 1.160 112 G CA 1.029 46.195 45.100 0.111 0.000 0.767 112 G HN 0.262 nan 8.290 nan 0.000 0.571 113 K N -0.274 119.999 120.400 -0.212 0.000 2.097 113 K HA 0.066 4.400 4.320 0.023 0.000 0.206 113 K C 2.460 178.940 176.600 -0.200 0.000 1.049 113 K CA 0.790 56.935 56.287 -0.237 0.000 0.933 113 K CB -0.195 32.177 32.500 -0.213 0.000 0.717 113 K HN 0.344 nan 8.250 nan 0.000 0.442 114 I N 0.797 121.186 120.570 -0.301 0.000 2.252 114 I HA -0.281 3.902 4.170 0.023 0.000 0.245 114 I C 2.149 177.915 176.117 -0.585 0.000 1.102 114 I CA 1.168 62.074 61.300 -0.658 0.000 1.385 114 I CB -0.130 37.184 38.000 -1.144 0.000 1.064 114 I HN 0.103 nan 8.210 nan 0.000 0.414 115 I N -0.249 120.163 120.570 -0.264 0.000 2.113 115 I HA -0.362 3.821 4.170 0.023 0.000 0.238 115 I C 2.351 178.535 176.117 0.113 0.000 1.070 115 I CA 1.852 63.146 61.300 -0.010 0.000 1.332 115 I CB -0.570 37.576 38.000 0.244 0.000 1.044 115 I HN 0.136 nan 8.210 nan 0.000 0.402 116 Y N 0.789 121.054 120.300 -0.058 0.000 2.181 116 Y HA -0.345 4.168 4.550 -0.062 0.000 0.284 116 Y C 2.916 178.765 175.900 -0.085 0.000 1.179 116 Y CA 1.257 59.327 58.100 -0.050 0.000 1.179 116 Y CB -0.463 37.973 38.460 -0.040 0.000 0.973 116 Y HN 0.334 nan 8.280 nan 0.000 0.519 117 S N -0.280 115.447 115.700 0.045 0.000 2.481 117 S HA -0.164 4.320 4.470 0.023 0.000 0.231 117 S C 1.196 175.800 174.600 0.005 0.000 0.996 117 S CA 0.713 58.914 58.200 0.001 0.000 0.942 117 S CB -0.234 62.948 63.200 -0.031 0.000 0.768 117 S HN 0.533 nan 8.310 nan 0.000 0.520 118 Q N 0.510 120.302 119.800 -0.014 0.000 2.228 118 Q HA 0.309 4.662 4.340 0.023 0.000 0.211 118 Q C 1.400 177.413 176.000 0.023 0.000 0.890 118 Q CA -0.113 55.715 55.803 0.042 0.000 0.953 118 Q CB 0.376 29.153 28.738 0.065 0.000 1.053 118 Q HN 0.463 nan 8.270 nan 0.000 0.471 119 V N -0.391 119.474 119.914 -0.082 0.000 2.720 119 V HA -0.210 3.923 4.120 0.023 0.000 0.256 119 V C 0.568 176.512 176.094 -0.250 0.000 1.082 119 V CA 1.659 63.824 62.300 -0.225 0.000 1.101 119 V CB -0.125 31.455 31.823 -0.404 0.000 0.693 119 V HN 0.483 nan 8.190 nan 0.000 0.479 120 Y N -0.383 119.943 120.300 0.045 0.000 2.720 120 Y HA 0.334 4.926 4.550 0.070 0.000 0.277 120 Y C 0.476 176.410 175.900 0.057 0.000 1.144 120 Y CA -0.688 57.437 58.100 0.042 0.000 1.221 120 Y CB 0.366 38.846 38.460 0.034 0.000 1.163 120 Y HN 0.257 nan 8.280 nan 0.000 0.537 121 D N 1.325 121.836 120.400 0.185 0.000 2.346 121 D HA -0.033 4.621 4.640 0.023 0.000 0.260 121 D C 1.168 177.550 176.300 0.136 0.000 1.252 121 D CA 0.366 54.470 54.000 0.174 0.000 0.895 121 D CB 1.002 41.925 40.800 0.205 0.000 1.097 121 D HN -0.055 nan 8.370 nan 0.000 0.489 122 K N 2.995 123.466 120.400 0.117 0.000 2.366 122 K HA -0.047 4.286 4.320 0.023 0.000 0.198 122 K C 0.457 177.079 176.600 0.037 0.000 1.044 122 K CA 0.409 56.742 56.287 0.076 0.000 0.973 122 K CB 0.314 32.853 32.500 0.066 0.000 0.767 122 K HN 0.560 nan 8.250 nan 0.000 0.475 123 D N 0.556 120.975 120.400 0.031 0.000 2.277 123 D HA -0.053 4.600 4.640 0.023 0.000 0.208 123 D C 0.097 176.256 176.300 -0.236 0.000 0.962 123 D CA 0.234 54.168 54.000 -0.111 0.000 0.865 123 D CB 0.293 41.025 40.800 -0.113 0.000 0.939 123 D HN 0.033 nan 8.370 nan 0.000 0.510 124 R N 0.577 121.035 120.500 -0.069 0.000 3.336 124 R HA -0.166 4.188 4.340 0.023 0.000 0.260 124 R C 0.554 176.809 176.300 -0.075 0.000 1.032 124 R CA 0.250 56.332 56.100 -0.031 0.000 0.693 124 R CB -2.629 27.653 30.300 -0.029 0.000 1.134 124 R HN 0.555 nan 8.270 nan 0.000 0.433 125 H N -0.629 118.495 119.070 0.090 0.000 2.428 125 H HA -0.091 4.474 4.556 0.016 0.000 0.296 125 H C 2.013 177.199 175.328 -0.236 0.000 1.062 125 H CA 1.443 57.498 56.048 0.011 0.000 1.350 125 H CB 0.311 30.185 29.762 0.187 0.000 1.403 125 H HN 0.203 nan 8.280 nan 0.000 0.533 126 L N 1.291 122.525 121.223 0.019 0.000 2.056 126 L HA -0.010 4.344 4.340 0.023 0.000 0.207 126 L C 2.562 179.479 176.870 0.079 0.000 1.078 126 L CA 1.714 56.547 54.840 -0.013 0.000 0.749 126 L CB -0.845 41.369 42.059 0.259 0.000 0.901 126 L HN 0.121 nan 8.230 nan 0.000 0.433 127 A N -0.173 122.691 122.820 0.073 0.000 1.883 127 A HA -0.230 4.103 4.320 0.023 0.000 0.217 127 A C 2.104 179.722 177.584 0.057 0.000 1.186 127 A CA 1.912 53.991 52.037 0.071 0.000 0.624 127 A CB -0.852 18.174 19.000 0.044 0.000 0.822 127 A HN 0.620 nan 8.150 nan 0.000 0.444 128 N N -1.395 117.321 118.700 0.028 0.000 2.120 128 N HA -0.203 4.551 4.740 0.023 0.000 0.188 128 N C 1.475 177.003 175.510 0.030 0.000 1.024 128 N CA 1.604 54.666 53.050 0.021 0.000 0.852 128 N CB -0.586 37.914 38.487 0.022 0.000 1.003 128 N HN 0.779 nan 8.380 nan 0.000 0.424 129 W N 1.912 123.103 121.300 -0.182 0.000 2.335 129 W HA -0.014 4.664 4.660 0.029 0.000 0.311 129 W C 2.097 178.618 176.519 0.004 0.000 1.213 129 W CA 1.101 58.341 57.345 -0.175 0.000 1.274 129 W CB -0.502 28.668 29.460 -0.482 0.000 1.148 129 W HN -0.054 nan 8.180 nan 0.000 0.498 130 I N 0.350 121.024 120.570 0.173 0.000 2.226 130 I HA -0.293 3.890 4.170 0.023 0.000 0.245 130 I C 2.243 178.376 176.117 0.027 0.000 1.100 130 I CA 1.857 63.247 61.300 0.149 0.000 1.374 130 I CB -0.642 37.525 38.000 0.279 0.000 1.057 130 I HN -0.019 nan 8.210 nan 0.000 0.413 131 E N 0.585 120.795 120.200 0.017 0.000 2.160 131 E HA -0.185 4.178 4.350 0.023 0.000 0.195 131 E C 1.152 177.710 176.600 -0.070 0.000 0.991 131 E CA 0.967 57.364 56.400 -0.005 0.000 0.810 131 E CB 0.048 29.752 29.700 0.006 0.000 0.742 131 E HN 0.434 nan 8.360 nan 0.000 0.466 132 N N -0.257 118.356 118.700 -0.144 0.000 2.203 132 N HA 0.085 4.839 4.740 0.023 0.000 0.207 132 N C 0.077 175.386 175.510 -0.335 0.000 1.130 132 N CA 0.145 53.084 53.050 -0.185 0.000 0.861 132 N CB 0.693 39.105 38.487 -0.124 0.000 1.005 132 N HN 0.102 nan 8.380 nan 0.000 0.507 133 N N 0.256 118.646 118.700 -0.518 0.000 2.194 133 N HA 0.012 4.766 4.740 0.023 0.000 0.231 133 N C 1.112 176.048 175.510 -0.956 0.000 1.247 133 N CA -0.048 52.520 53.050 -0.803 0.000 0.884 133 N CB 1.110 38.797 38.487 -1.333 0.000 1.146 133 N HN 0.257 nan 8.380 nan 0.000 0.516 134 Q N 1.456 120.958 119.800 -0.497 0.000 2.197 134 Q HA -0.197 4.156 4.340 0.023 0.000 0.207 134 Q C 1.867 177.714 176.000 -0.254 0.000 0.984 134 Q CA 1.549 57.226 55.803 -0.210 0.000 0.869 134 Q CB 0.280 29.032 28.738 0.023 0.000 0.906 134 Q HN 0.378 nan 8.270 nan 0.000 0.426 135 Q N -0.638 118.974 119.800 -0.312 0.000 2.378 135 Q HA -0.085 4.269 4.340 0.023 0.000 0.205 135 Q C 0.409 176.210 176.000 -0.332 0.000 0.954 135 Q CA 0.897 56.549 55.803 -0.252 0.000 0.901 135 Q CB -0.094 28.512 28.738 -0.221 0.000 0.981 135 Q HN 0.395 nan 8.270 nan 0.000 0.483 136 N N 0.138 118.536 118.700 -0.504 0.000 2.270 136 N HA 0.140 4.894 4.740 0.023 0.000 0.198 136 N C -0.766 174.640 175.510 -0.174 0.000 1.117 136 N CA 0.015 52.774 53.050 -0.484 0.000 0.845 136 N CB 0.096 38.280 38.487 -0.506 0.000 0.980 136 N HN 0.073 nan 8.380 nan 0.000 0.486 137 F N 1.154 121.180 119.950 0.128 0.000 2.375 137 F HA 0.187 4.728 4.527 0.024 0.000 0.333 137 F C 2.030 178.075 175.800 0.408 0.000 1.104 137 F CA -1.339 56.850 58.000 0.315 0.000 1.149 137 F CB 0.748 39.979 39.000 0.384 0.000 1.190 137 F HN -0.094 nan 8.300 nan 0.000 0.533 138 S N 1.679 117.814 115.700 0.726 0.000 2.382 138 S HA -0.290 4.194 4.470 0.023 0.000 0.228 138 S C 1.863 176.743 174.600 0.466 0.000 1.027 138 S CA 1.446 59.968 58.200 0.536 0.000 0.991 138 S CB -1.262 62.282 63.200 0.573 0.000 0.823 138 S HN 0.754 nan 8.310 nan 0.000 0.469 139 Y N 2.813 123.376 120.300 0.439 0.000 2.384 139 Y HA 0.014 4.577 4.550 0.022 0.000 0.289 139 Y C 1.709 177.724 175.900 0.191 0.000 1.152 139 Y CA 0.676 58.918 58.100 0.236 0.000 1.258 139 Y CB -1.234 37.333 38.460 0.178 0.000 0.979 139 Y HN 0.106 nan 8.280 nan 0.000 0.549 140 N N 1.295 119.707 118.700 -0.480 0.000 2.272 140 N HA -0.182 4.571 4.740 0.023 0.000 0.185 140 N C 1.708 177.226 175.510 0.014 0.000 1.014 140 N CA 1.852 54.749 53.050 -0.256 0.000 0.870 140 N CB -0.240 38.174 38.487 -0.121 0.000 0.975 140 N HN 0.523 nan 8.380 nan 0.000 0.433 141 I N 0.914 121.530 120.570 0.077 0.000 2.202 141 I HA -0.225 3.959 4.170 0.023 0.000 0.242 141 I C 2.347 178.505 176.117 0.069 0.000 1.091 141 I CA 0.834 62.206 61.300 0.120 0.000 1.368 141 I CB -0.165 37.945 38.000 0.183 0.000 1.058 141 I HN 0.068 nan 8.210 nan 0.000 0.410 142 L N -0.177 120.949 121.223 -0.161 0.000 2.027 142 L HA -0.248 4.106 4.340 0.023 0.000 0.206 142 L C 2.673 179.396 176.870 -0.244 0.000 1.074 142 L CA 1.431 56.020 54.840 -0.419 0.000 0.745 142 L CB -0.332 41.310 42.059 -0.694 0.000 0.898 142 L HN 0.327 nan 8.230 nan 0.000 0.433 143 M N -0.494 119.144 119.600 0.064 0.000 2.195 143 M HA -0.198 4.295 4.480 0.023 0.000 0.260 143 M C 1.883 178.258 176.300 0.124 0.000 1.066 143 M CA 2.072 57.512 55.300 0.233 0.000 1.089 143 M CB -0.352 32.380 32.600 0.220 0.000 1.377 143 M HN 0.291 nan 8.290 nan 0.000 0.411 144 G N -0.818 107.989 108.800 0.012 0.000 2.394 144 G HA2 -0.166 3.808 3.960 0.023 0.000 0.215 144 G HA3 -0.166 3.808 3.960 0.023 0.000 0.215 144 G C 1.083 175.887 174.900 -0.161 0.000 1.165 144 G CA 0.319 45.372 45.100 -0.078 0.000 0.784 144 G HN 0.475 nan 8.290 nan 0.000 0.535 145 F N -0.135 119.723 119.950 -0.155 0.000 2.259 145 F HA 0.154 4.694 4.527 0.022 0.000 0.298 145 F C 2.275 178.005 175.800 -0.117 0.000 1.088 145 F CA 0.413 58.300 58.000 -0.189 0.000 1.358 145 F CB -0.124 38.677 39.000 -0.332 0.000 1.040 145 F HN 0.009 nan 8.300 nan 0.000 0.505 146 F N 0.895 120.921 119.950 0.126 0.000 2.102 146 F HA -0.165 4.375 4.527 0.021 0.000 0.298 146 F C 2.192 178.018 175.800 0.044 0.000 1.105 146 F CA 1.284 59.326 58.000 0.071 0.000 1.239 146 F CB -1.041 37.989 39.000 0.049 0.000 0.991 146 F HN -0.153 nan 8.300 nan 0.000 0.474 147 K N -0.090 120.439 120.400 0.215 0.000 2.280 147 K HA -0.173 4.160 4.320 0.023 0.000 0.202 147 K C 1.890 178.535 176.600 0.075 0.000 1.047 147 K CA 1.057 57.411 56.287 0.113 0.000 0.942 147 K CB -0.313 32.230 32.500 0.071 0.000 0.739 147 K HN 0.437 nan 8.250 nan 0.000 0.457 148 Q N 0.534 120.373 119.800 0.065 0.000 2.167 148 Q HA -0.069 4.284 4.340 0.023 0.000 0.202 148 Q C 0.311 176.354 176.000 0.072 0.000 0.970 148 Q CA 0.684 56.512 55.803 0.042 0.000 0.855 148 Q CB 0.156 28.902 28.738 0.013 0.000 0.911 148 Q HN 0.249 nan 8.270 nan 0.000 0.438 149 Q N 1.198 121.067 119.800 0.114 0.000 2.364 149 Q HA 0.016 4.369 4.340 0.023 0.000 0.267 149 Q C -0.399 175.649 176.000 0.079 0.000 0.999 149 Q CA 0.277 56.146 55.803 0.109 0.000 0.886 149 Q CB 0.232 29.066 28.738 0.159 0.000 1.243 149 Q HN 0.102 nan 8.270 nan 0.000 0.415 150 N N 2.543 121.278 118.700 0.059 0.000 3.210 150 N HA -0.007 4.746 4.740 0.023 0.000 0.314 150 N C -0.907 174.629 175.510 0.043 0.000 1.291 150 N CA 0.076 53.152 53.050 0.043 0.000 1.202 150 N CB -0.011 38.494 38.487 0.031 0.000 1.475 150 N HN 0.308 nan 8.380 nan 0.000 0.554 151 N N -0.788 117.945 118.700 0.056 0.000 2.480 151 N HA 0.197 4.950 4.740 0.023 0.000 0.289 151 N C 0.099 175.647 175.510 0.064 0.000 1.073 151 N CA -0.287 52.799 53.050 0.059 0.000 0.885 151 N CB 1.257 39.787 38.487 0.072 0.000 1.421 151 N HN -0.095 nan 8.380 nan 0.000 0.503 152 S N 2.185 117.920 115.700 0.059 0.000 2.399 152 S HA -0.144 4.339 4.470 0.023 0.000 0.231 152 S C 1.391 176.024 174.600 0.055 0.000 1.022 152 S CA 0.800 59.028 58.200 0.047 0.000 0.983 152 S CB -0.379 62.845 63.200 0.040 0.000 0.803 152 S HN 0.718 nan 8.310 nan 0.000 0.480 153 Y N 1.922 122.193 120.300 -0.048 0.000 2.145 153 Y HA -0.077 4.487 4.550 0.023 0.000 0.286 153 Y C 2.228 178.067 175.900 -0.102 0.000 1.145 153 Y CA 1.532 59.587 58.100 -0.074 0.000 1.148 153 Y CB -0.308 38.098 38.460 -0.089 0.000 0.981 153 Y HN 0.149 nan 8.280 nan 0.000 0.507 154 M N -0.101 119.535 119.600 0.060 0.000 2.175 154 M HA -0.196 4.298 4.480 0.023 0.000 0.264 154 M C 2.299 178.544 176.300 -0.092 0.000 1.063 154 M CA 1.715 56.970 55.300 -0.076 0.000 1.119 154 M CB -0.236 32.396 32.600 0.054 0.000 1.377 154 M HN 0.161 nan 8.290 nan 0.000 0.415 155 K N 0.662 121.050 120.400 -0.019 0.000 2.116 155 K HA -0.094 4.239 4.320 0.023 0.000 0.203 155 K C 1.657 178.235 176.600 -0.037 0.000 1.052 155 K CA 1.066 57.357 56.287 0.007 0.000 0.952 155 K CB 0.221 32.737 32.500 0.027 0.000 0.729 155 K HN 0.212 nan 8.250 nan 0.000 0.446 156 K N 0.034 120.384 120.400 -0.084 0.000 2.305 156 K HA -0.008 4.326 4.320 0.023 0.000 0.199 156 K C 0.806 177.315 176.600 -0.152 0.000 1.047 156 K CA 1.006 57.234 56.287 -0.097 0.000 0.976 156 K CB 0.128 32.574 32.500 -0.090 0.000 0.765 156 K HN 0.214 nan 8.250 nan 0.000 0.474 157 N N 0.079 118.625 118.700 -0.256 0.000 2.203 157 N HA 0.122 4.876 4.740 0.023 0.000 0.207 157 N C 1.058 176.434 175.510 -0.223 0.000 1.130 157 N CA 0.067 52.938 53.050 -0.297 0.000 0.861 157 N CB 0.728 38.883 38.487 -0.554 0.000 1.005 157 N HN 0.045 nan 8.380 nan 0.000 0.507 158 A N 1.550 124.287 122.820 -0.137 0.000 1.915 158 A HA -0.314 4.020 4.320 0.023 0.000 0.220 158 A C 2.094 179.740 177.584 0.102 0.000 1.198 158 A CA 1.813 53.839 52.037 -0.019 0.000 0.647 158 A CB -0.517 18.566 19.000 0.138 0.000 0.825 158 A HN 0.439 nan 8.150 nan 0.000 0.456 159 E N -0.689 119.571 120.200 0.100 0.000 2.031 159 E HA -0.226 4.138 4.350 0.023 0.000 0.193 159 E C 2.136 178.787 176.600 0.085 0.000 0.994 159 E CA 1.507 58.010 56.400 0.171 0.000 0.800 159 E CB -0.140 29.651 29.700 0.152 0.000 0.752 159 E HN 0.621 nan 8.360 nan 0.000 0.447 160 K N 0.216 120.614 120.400 -0.002 0.000 2.097 160 K HA -0.136 4.198 4.320 0.023 0.000 0.206 160 K C 2.148 178.742 176.600 -0.010 0.000 1.049 160 K CA 0.993 57.261 56.287 -0.032 0.000 0.933 160 K CB -0.028 32.432 32.500 -0.067 0.000 0.717 160 K HN 0.171 nan 8.250 nan 0.000 0.442 161 L N 0.014 121.204 121.223 -0.054 0.000 2.093 161 L HA -0.117 4.236 4.340 0.023 0.000 0.208 161 L C 2.545 179.547 176.870 0.220 0.000 1.085 161 L CA 1.038 55.871 54.840 -0.012 0.000 0.755 161 L CB -0.479 41.281 42.059 -0.497 0.000 0.904 161 L HN 0.274 nan 8.230 nan 0.000 0.435 162 A N -0.298 122.705 122.820 0.306 0.000 1.877 162 A HA -0.163 4.171 4.320 0.023 0.000 0.216 162 A C 2.308 179.981 177.584 0.147 0.000 1.186 162 A CA 1.798 54.053 52.037 0.363 0.000 0.620 162 A CB -0.865 18.412 19.000 0.460 0.000 0.822 162 A HN 0.176 nan 8.150 nan 0.000 0.443 163 V N -0.277 119.645 119.914 0.014 0.000 2.407 163 V HA -0.218 3.915 4.120 0.023 0.000 0.248 163 V C 2.505 178.581 176.094 -0.029 0.000 1.055 163 V CA 1.941 64.169 62.300 -0.121 0.000 1.049 163 V CB -0.692 31.001 31.823 -0.217 0.000 0.662 163 V HN 0.605 nan 8.190 nan 0.000 0.455 164 L N -0.616 120.636 121.223 0.049 0.000 2.056 164 L HA -0.117 4.237 4.340 0.023 0.000 0.207 164 L C 2.115 179.027 176.870 0.070 0.000 1.078 164 L CA 2.002 56.898 54.840 0.092 0.000 0.749 164 L CB -0.772 41.400 42.059 0.188 0.000 0.901 164 L HN 0.320 nan 8.230 nan 0.000 0.433 165 F N -0.481 119.364 119.950 -0.175 0.000 2.113 165 F HA -0.214 4.328 4.527 0.024 0.000 0.297 165 F C 2.495 178.136 175.800 -0.264 0.000 1.103 165 F CA 1.675 59.414 58.000 -0.435 0.000 1.248 165 F CB -0.798 37.747 39.000 -0.758 0.000 0.999 165 F HN 0.176 nan 8.300 nan 0.000 0.475 166 C N 0.026 119.189 119.300 -0.228 0.000 2.413 166 C HA -0.222 4.252 4.460 0.023 0.000 0.276 166 C C 2.749 177.642 174.990 -0.163 0.000 1.236 166 C CA 1.911 60.688 59.018 -0.401 0.000 1.735 166 C CB -1.418 26.141 27.740 -0.301 0.000 2.031 166 C HN 0.560 nan 8.230 nan 0.000 0.474 167 T N 1.099 115.605 114.554 -0.080 0.000 2.635 167 T HA -0.257 4.107 4.350 0.023 0.000 0.267 167 T C 1.736 176.448 174.700 0.020 0.000 1.040 167 T CA 1.958 64.051 62.100 -0.013 0.000 1.156 167 T CB -0.348 68.513 68.868 -0.012 0.000 0.863 167 T HN 0.504 nan 8.240 nan 0.000 0.430 168 M N 0.330 119.913 119.600 -0.028 0.000 2.106 168 M HA -0.083 4.410 4.480 0.023 0.000 0.259 168 M C 2.222 178.607 176.300 0.142 0.000 1.068 168 M CA 1.697 57.015 55.300 0.031 0.000 1.100 168 M CB -0.639 31.927 32.600 -0.057 0.000 1.351 168 M HN 0.203 nan 8.290 nan 0.000 0.404 169 L N -0.496 120.717 121.223 -0.016 0.000 2.027 169 L HA -0.197 4.156 4.340 0.023 0.000 0.206 169 L C 2.630 179.704 176.870 0.339 0.000 1.074 169 L CA 1.310 56.264 54.840 0.189 0.000 0.745 169 L CB -0.706 41.371 42.059 0.030 0.000 0.898 169 L HN 0.294 nan 8.230 nan 0.000 0.433 170 K N 0.102 120.663 120.400 0.268 0.000 2.062 170 K HA -0.207 4.126 4.320 0.023 0.000 0.205 170 K C 2.077 178.804 176.600 0.211 0.000 1.051 170 K CA 1.364 57.751 56.287 0.166 0.000 0.941 170 K CB 0.176 32.669 32.500 -0.012 0.000 0.719 170 K HN 0.047 nan 8.250 nan 0.000 0.440 171 E N 0.305 120.609 120.200 0.174 0.000 2.072 171 E HA -0.065 4.298 4.350 0.023 0.000 0.191 171 E C -1.092 175.490 176.600 -0.030 0.000 0.985 171 E CA 1.041 57.488 56.400 0.078 0.000 0.801 171 E CB -0.637 29.084 29.700 0.035 0.000 0.750 171 E HN 0.311 nan 8.360 nan 0.000 0.452 172 P HA -0.104 nan 4.420 nan 0.000 0.217 172 P C 0.800 177.969 177.300 -0.219 0.000 1.151 172 P CA 1.204 64.106 63.100 -0.330 0.000 0.828 172 P CB -0.155 31.172 31.700 -0.622 0.000 0.788 173 Y N -1.090 119.238 120.300 0.046 0.000 2.145 173 Y HA -0.215 4.348 4.550 0.022 0.000 0.286 173 Y C 2.863 178.799 175.900 0.061 0.000 1.145 173 Y CA 1.616 59.728 58.100 0.020 0.000 1.148 173 Y CB -1.672 36.764 38.460 -0.040 0.000 0.981 173 Y HN 0.084 nan 8.280 nan 0.000 0.507 174 H N -0.773 118.393 119.070 0.161 0.000 2.387 174 H HA -0.188 4.384 4.556 0.027 0.000 0.299 174 H C 2.173 177.563 175.328 0.104 0.000 1.090 174 H CA 2.092 58.206 56.048 0.110 0.000 1.332 174 H CB -0.370 29.428 29.762 0.061 0.000 1.386 174 H HN 0.394 nan 8.280 nan 0.000 0.516 175 H N -0.157 118.895 119.070 -0.030 0.000 2.387 175 H HA -0.034 4.528 4.556 0.010 0.000 0.299 175 H C 2.110 177.378 175.328 -0.100 0.000 1.090 175 H CA 1.898 57.924 56.048 -0.037 0.000 1.332 175 H CB -0.263 29.537 29.762 0.063 0.000 1.386 175 H HN 0.402 nan 8.280 nan 0.000 0.516 176 L N -0.384 120.739 121.223 -0.167 0.000 2.131 176 L HA -0.102 4.251 4.340 0.023 0.000 0.206 176 L C 2.187 178.944 176.870 -0.187 0.000 1.087 176 L CA 0.657 55.370 54.840 -0.211 0.000 0.767 176 L CB -0.387 41.611 42.059 -0.101 0.000 0.917 176 L HN 0.286 nan 8.230 nan 0.000 0.441 177 N N 0.324 118.937 118.700 -0.144 0.000 2.036 177 N HA -0.182 4.571 4.740 0.023 0.000 0.195 177 N C 1.893 177.251 175.510 -0.253 0.000 1.037 177 N CA 1.514 54.474 53.050 -0.151 0.000 0.855 177 N CB -0.663 37.768 38.487 -0.093 0.000 1.033 177 N HN 0.100 nan 8.380 nan 0.000 0.423 178 V N 1.713 121.375 119.914 -0.421 0.000 2.261 178 V HA -0.171 3.963 4.120 0.023 0.000 0.246 178 V C 2.502 178.350 176.094 -0.410 0.000 1.047 178 V CA 1.361 63.340 62.300 -0.536 0.000 1.015 178 V CB -0.557 30.660 31.823 -1.011 0.000 0.642 178 V HN 0.217 nan 8.190 nan 0.000 0.446 179 L N -0.343 120.650 121.223 -0.383 0.000 2.072 179 L HA 0.006 4.360 4.340 0.023 0.000 0.205 179 L C 1.951 178.715 176.870 -0.176 0.000 1.079 179 L CA 1.735 56.426 54.840 -0.250 0.000 0.752 179 L CB -0.138 41.763 42.059 -0.264 0.000 0.906 179 L HN 0.461 nan 8.230 nan 0.000 0.436 180 I N -5.208 115.257 120.570 -0.174 0.000 4.050 180 I HA 0.228 4.411 4.170 0.023 0.000 0.327 180 I C 0.135 176.189 176.117 -0.105 0.000 1.473 180 I CA -0.251 60.977 61.300 -0.119 0.000 1.124 180 I CB 0.242 38.182 38.000 -0.100 0.000 1.129 180 I HN 0.210 nan 8.210 nan 0.000 0.428 181 N N 1.993 120.618 118.700 -0.124 0.000 2.741 181 N HA -0.163 4.591 4.740 0.023 0.000 0.250 181 N C 0.623 176.088 175.510 -0.074 0.000 1.115 181 N CA 0.669 53.660 53.050 -0.099 0.000 0.724 181 N CB -0.614 37.825 38.487 -0.081 0.000 1.090 181 N HN 0.716 nan 8.380 nan 0.000 0.558 182 A N 0.915 123.691 122.820 -0.074 0.000 2.587 182 A HA 0.208 4.542 4.320 0.023 0.000 0.235 182 A C -1.722 175.843 177.584 -0.032 0.000 1.044 182 A CA -0.147 51.864 52.037 -0.045 0.000 0.754 182 A CB -0.000 18.980 19.000 -0.033 0.000 0.968 182 A HN 0.051 nan 8.150 nan 0.000 0.509 183 P HA 0.114 nan 4.420 nan 0.000 0.266 183 P C -0.205 177.086 177.300 -0.014 0.000 1.193 183 P CA 0.231 63.319 63.100 -0.020 0.000 0.770 183 P CB 0.302 31.990 31.700 -0.020 0.000 0.836 184 L N 1.967 123.180 121.223 -0.016 0.000 2.475 184 L HA 0.237 4.591 4.340 0.023 0.000 0.253 184 L C 1.098 177.948 176.870 -0.033 0.000 1.198 184 L CA -0.369 54.463 54.840 -0.014 0.000 0.814 184 L CB 0.151 42.205 42.059 -0.009 0.000 1.134 184 L HN 0.250 nan 8.230 nan 0.000 0.478 185 K N 1.319 121.689 120.400 -0.050 0.000 2.234 185 K HA 0.158 4.491 4.320 0.023 0.000 0.282 185 K C -0.483 176.090 176.600 -0.045 0.000 1.039 185 K CA -0.526 55.718 56.287 -0.072 0.000 0.928 185 K CB 0.737 33.165 32.500 -0.120 0.000 1.039 185 K HN 0.533 nan 8.250 nan 0.000 0.470 186 N N 1.414 120.091 118.700 -0.039 0.000 2.467 186 N HA 0.016 4.769 4.740 0.023 0.000 0.262 186 N C 0.415 175.911 175.510 -0.023 0.000 1.234 186 N CA -0.244 52.790 53.050 -0.027 0.000 0.952 186 N CB 0.751 39.225 38.487 -0.022 0.000 1.158 186 N HN 0.337 nan 8.380 nan 0.000 0.463 187 K N -0.073 120.318 120.400 -0.015 0.000 2.127 187 K HA -0.277 4.056 4.320 0.023 0.000 0.208 187 K C 1.421 178.019 176.600 -0.003 0.000 1.047 187 K CA 1.666 57.949 56.287 -0.008 0.000 0.927 187 K CB -0.144 32.353 32.500 -0.005 0.000 0.716 187 K HN 0.541 nan 8.250 nan 0.000 0.450 188 K N 1.811 122.208 120.400 -0.005 0.000 2.026 188 K HA -0.175 4.159 4.320 0.023 0.000 0.208 188 K C 1.573 178.172 176.600 -0.001 0.000 1.048 188 K CA 1.850 58.137 56.287 -0.001 0.000 0.929 188 K CB -0.091 32.407 32.500 -0.004 0.000 0.713 188 K HN 0.188 nan 8.250 nan 0.000 0.439 189 E N 0.090 120.279 120.200 -0.017 0.000 2.110 189 E HA -0.212 4.151 4.350 0.023 0.000 0.193 189 E C 2.243 178.833 176.600 -0.017 0.000 0.988 189 E CA 1.266 57.646 56.400 -0.032 0.000 0.804 189 E CB -0.078 29.582 29.700 -0.067 0.000 0.745 189 E HN 0.441 nan 8.360 nan 0.000 0.458 190 Q N 0.842 120.635 119.800 -0.011 0.000 2.020 190 Q HA -0.179 4.175 4.340 0.023 0.000 0.202 190 Q C 2.300 178.334 176.000 0.057 0.000 0.982 190 Q CA 1.115 56.928 55.803 0.016 0.000 0.838 190 Q CB -0.136 28.607 28.738 0.008 0.000 0.899 190 Q HN 0.055 nan 8.270 nan 0.000 0.423 191 K N 1.392 121.817 120.400 0.042 0.000 2.009 191 K HA -0.242 4.091 4.320 0.023 0.000 0.210 191 K C 1.760 178.401 176.600 0.068 0.000 1.049 191 K CA 1.745 58.063 56.287 0.051 0.000 0.929 191 K CB -0.093 32.428 32.500 0.036 0.000 0.714 191 K HN 0.224 nan 8.250 nan 0.000 0.440 192 E N -0.436 119.801 120.200 0.062 0.000 2.048 192 E HA -0.259 4.105 4.350 0.023 0.000 0.202 192 E C 2.222 178.898 176.600 0.127 0.000 1.021 192 E CA 1.638 58.084 56.400 0.076 0.000 0.825 192 E CB -0.338 29.386 29.700 0.040 0.000 0.756 192 E HN 0.460 nan 8.360 nan 0.000 0.454 193 H N 0.124 119.201 119.070 0.012 0.000 2.387 193 H HA -0.112 4.458 4.556 0.024 0.000 0.299 193 H C 2.084 177.489 175.328 0.129 0.000 1.099 193 H CA 1.399 57.472 56.048 0.042 0.000 1.315 193 H CB 0.185 29.897 29.762 -0.083 0.000 1.380 193 H HN 0.032 nan 8.280 nan 0.000 0.513 194 V N 1.269 121.208 119.914 0.042 0.000 2.261 194 V HA -0.234 3.900 4.120 0.023 0.000 0.246 194 V C 2.314 178.440 176.094 0.053 0.000 1.047 194 V CA 2.063 64.370 62.300 0.013 0.000 1.015 194 V CB -0.514 31.357 31.823 0.080 0.000 0.642 194 V HN 0.450 nan 8.190 nan 0.000 0.446 195 E N -0.563 119.691 120.200 0.090 0.000 2.070 195 E HA -0.289 4.075 4.350 0.023 0.000 0.197 195 E C 2.027 178.694 176.600 0.112 0.000 1.004 195 E CA 1.934 58.395 56.400 0.101 0.000 0.805 195 E CB -0.318 29.443 29.700 0.101 0.000 0.744 195 E HN 0.623 nan 8.360 nan 0.000 0.451 196 F N 1.115 121.050 119.950 -0.025 0.000 2.043 196 F HA -0.285 4.255 4.527 0.022 0.000 0.297 196 F C 2.269 178.049 175.800 -0.034 0.000 1.121 196 F CA 1.412 59.398 58.000 -0.024 0.000 1.199 196 F CB -0.309 38.674 39.000 -0.028 0.000 0.968 196 F HN -0.186 nan 8.300 nan 0.000 0.478 197 V N -0.180 119.688 119.914 -0.078 0.000 2.295 197 V HA -0.304 3.829 4.120 0.023 0.000 0.246 197 V C 2.347 178.473 176.094 0.053 0.000 1.049 197 V CA 1.759 63.977 62.300 -0.136 0.000 1.024 197 V CB -0.558 31.089 31.823 -0.293 0.000 0.648 197 V HN 0.320 nan 8.190 nan 0.000 0.447 198 V N 0.771 120.780 119.914 0.157 0.000 2.469 198 V HA -0.299 3.835 4.120 0.023 0.000 0.251 198 V C 2.263 178.475 176.094 0.196 0.000 1.064 198 V CA 2.511 64.996 62.300 0.308 0.000 1.066 198 V CB -1.011 30.952 31.823 0.232 0.000 0.667 198 V HN 0.744 nan 8.190 nan 0.000 0.461 199 N N 0.172 118.903 118.700 0.053 0.000 2.109 199 N HA -0.125 4.629 4.740 0.023 0.000 0.188 199 N C 1.628 177.117 175.510 -0.035 0.000 1.034 199 N CA 1.609 54.657 53.050 -0.003 0.000 0.846 199 N CB -0.242 38.216 38.487 -0.049 0.000 1.010 199 N HN 0.192 nan 8.380 nan 0.000 0.425 200 V N 0.437 120.273 119.914 -0.131 0.000 2.282 200 V HA -0.214 3.920 4.120 0.023 0.000 0.249 200 V C 2.055 178.166 176.094 0.027 0.000 1.057 200 V CA 1.850 64.082 62.300 -0.114 0.000 1.032 200 V CB -0.961 30.736 31.823 -0.210 0.000 0.645 200 V HN 0.334 nan 8.190 nan 0.000 0.447 201 F N 0.129 120.064 119.950 -0.024 0.000 2.126 201 F HA -0.186 4.355 4.527 0.023 0.000 0.299 201 F C 1.993 177.799 175.800 0.010 0.000 1.096 201 F CA 1.795 59.825 58.000 0.049 0.000 1.255 201 F CB -0.151 38.967 39.000 0.196 0.000 0.997 201 F HN 0.029 nan 8.300 nan 0.000 0.479 202 L N -0.570 120.665 121.223 0.020 0.000 2.202 202 L HA -0.061 4.293 4.340 0.023 0.000 0.205 202 L C 1.376 178.177 176.870 -0.116 0.000 1.083 202 L CA 0.837 55.621 54.840 -0.092 0.000 0.790 202 L CB -0.356 41.711 42.059 0.014 0.000 0.942 202 L HN 0.130 nan 8.230 nan 0.000 0.452 203 N N -0.802 117.853 118.700 -0.077 0.000 2.210 203 N HA 0.171 4.924 4.740 0.023 0.000 0.203 203 N C 0.772 176.235 175.510 -0.078 0.000 1.175 203 N CA 0.858 53.863 53.050 -0.075 0.000 0.894 203 N CB 1.173 39.631 38.487 -0.049 0.000 1.041 203 N HN 0.229 nan 8.380 nan 0.000 0.506 204 G N 2.051 110.802 108.800 -0.081 0.000 2.877 204 G HA2 -0.254 3.719 3.960 0.023 0.000 0.279 204 G HA3 -0.254 3.719 3.960 0.023 0.000 0.279 204 G C 0.736 175.599 174.900 -0.062 0.000 1.431 204 G CA 0.016 45.073 45.100 -0.071 0.000 0.883 204 G HN 0.306 nan 8.290 nan 0.000 0.547 205 I N -2.682 117.859 120.570 -0.047 0.000 3.419 205 I HA 0.245 4.429 4.170 0.023 0.000 0.286 205 I C 0.749 176.854 176.117 -0.020 0.000 1.268 205 I CA 0.182 61.461 61.300 -0.034 0.000 1.414 205 I CB -0.039 37.953 38.000 -0.013 0.000 1.074 205 I HN 0.217 nan 8.210 nan 0.000 0.457 206 N N 3.491 122.175 118.700 -0.025 0.000 2.671 206 N HA 0.198 4.951 4.740 0.023 0.000 0.274 206 N C -0.744 174.754 175.510 -0.021 0.000 1.188 206 N CA 0.450 53.488 53.050 -0.020 0.000 1.065 206 N CB 0.279 38.751 38.487 -0.024 0.000 1.415 206 N HN 0.662 nan 8.380 nan 0.000 0.511 207 S N 0.000 115.692 115.700 -0.013 0.000 2.498 207 S HA 0.000 4.484 4.470 0.023 0.000 0.327 207 S CA 0.000 58.193 58.200 -0.012 0.000 1.107 207 S CB 0.000 63.188 63.200 -0.020 0.000 0.593 207 S HN 0.000 nan 8.310 nan 0.000 0.517