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 3dr9_1_A DATA FIRST_RESID 1 DATA SEQUENCE GFKQDIATIR GDLRTYAQDI FLAFLNKYPD ERRYFKNYVG KSDQELKSMA DATA SEQUENCE KFGDHTEKVF NLMMEVADRA TDCVPLASDA NTLVQMKQHS SLTTGNFEKL DATA SEQUENCE FVALVEYMRA SGQSFDSQSW DRFGKNLVSA LSSAGMK 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 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.938 3.960 -0.036 0.000 0.244 1 G C 0.000 175.025 174.900 0.208 0.000 0.946 1 G CA 0.000 45.185 45.100 0.141 0.000 0.502 2 F N 1.020 120.974 119.950 0.006 0.000 2.126 2 F HA 0.015 4.518 4.527 -0.040 0.000 0.299 2 F C 2.664 178.464 175.800 -0.001 0.000 1.096 2 F CA 2.230 60.187 58.000 -0.072 0.000 1.255 2 F CB 0.209 39.021 39.000 -0.312 0.000 0.997 2 F HN 0.225 nan 8.300 nan 0.000 0.479 3 K N 0.112 120.556 120.400 0.074 0.000 2.057 3 K HA -0.226 4.072 4.320 -0.036 0.000 0.207 3 K C 2.054 178.650 176.600 -0.006 0.000 1.049 3 K CA 1.515 57.796 56.287 -0.010 0.000 0.931 3 K CB -0.876 31.645 32.500 0.034 0.000 0.714 3 K HN 0.330 nan 8.250 nan 0.000 0.440 4 Q N 1.776 121.596 119.800 0.034 0.000 2.096 4 Q HA -0.154 4.164 4.340 -0.036 0.000 0.204 4 Q C 1.273 177.295 176.000 0.037 0.000 0.982 4 Q CA 1.851 57.669 55.803 0.026 0.000 0.850 4 Q CB -0.258 28.493 28.738 0.022 0.000 0.901 4 Q HN 0.206 nan 8.270 nan 0.000 0.422 5 D N -0.216 120.256 120.400 0.119 0.000 2.144 5 D HA -0.140 4.478 4.640 -0.036 0.000 0.199 5 D C 1.878 178.260 176.300 0.137 0.000 0.984 5 D CA 1.257 55.396 54.000 0.233 0.000 0.834 5 D CB -0.205 40.979 40.800 0.639 0.000 0.955 5 D HN 0.394 nan 8.370 nan 0.000 0.465 6 I N 1.119 121.727 120.570 0.064 0.000 2.208 6 I HA -0.270 3.878 4.170 -0.036 0.000 0.245 6 I C 2.470 178.588 176.117 0.002 0.000 1.097 6 I CA 1.100 62.406 61.300 0.009 0.000 1.363 6 I CB -0.223 37.722 38.000 -0.091 0.000 1.051 6 I HN -0.064 nan 8.210 nan 0.000 0.413 7 A N 0.289 123.108 122.820 -0.000 0.000 1.902 7 A HA -0.188 4.110 4.320 -0.036 0.000 0.217 7 A C 2.391 179.977 177.584 0.004 0.000 1.181 7 A CA 2.361 54.400 52.037 0.004 0.000 0.623 7 A CB -1.058 17.943 19.000 0.003 0.000 0.818 7 A HN 0.371 nan 8.150 nan 0.000 0.443 8 T N 0.447 114.990 114.554 -0.018 0.000 2.652 8 T HA -0.127 4.201 4.350 -0.036 0.000 0.267 8 T C 1.812 176.473 174.700 -0.066 0.000 1.039 8 T CA 1.668 63.743 62.100 -0.042 0.000 1.153 8 T CB -0.435 68.349 68.868 -0.140 0.000 0.863 8 T HN 0.422 nan 8.240 nan 0.000 0.428 9 I N 0.518 120.986 120.570 -0.170 0.000 2.179 9 I HA -0.173 3.975 4.170 -0.036 0.000 0.242 9 I C 2.847 178.985 176.117 0.036 0.000 1.088 9 I CA 1.327 62.487 61.300 -0.233 0.000 1.357 9 I CB -0.336 37.511 38.000 -0.254 0.000 1.051 9 I HN 0.111 nan 8.210 nan 0.000 0.409 10 R N 0.661 121.181 120.500 0.032 0.000 2.096 10 R HA -0.128 4.190 4.340 -0.036 0.000 0.235 10 R C 2.393 178.737 176.300 0.074 0.000 1.127 10 R CA 1.412 57.546 56.100 0.056 0.000 0.968 10 R CB -0.766 29.557 30.300 0.038 0.000 0.861 10 R HN 0.485 nan 8.270 nan 0.000 0.440 11 G N 0.430 109.280 108.800 0.084 0.000 2.442 11 G HA2 -0.231 3.707 3.960 -0.036 0.000 0.219 11 G HA3 -0.231 3.707 3.960 -0.036 0.000 0.219 11 G C 0.688 175.651 174.900 0.106 0.000 1.141 11 G CA 0.776 45.928 45.100 0.087 0.000 0.763 11 G HN 0.210 nan 8.290 nan 0.000 0.554 12 D N -0.620 119.889 120.400 0.183 0.000 2.739 12 D HA 0.204 4.822 4.640 -0.036 0.000 0.335 12 D C 1.388 177.781 176.300 0.155 0.000 1.216 12 D CA -0.563 53.515 54.000 0.130 0.000 0.808 12 D CB 0.603 41.439 40.800 0.061 0.000 1.121 12 D HN 0.005 nan 8.370 nan 0.000 0.499 13 L N 1.542 122.828 121.223 0.106 0.000 2.083 13 L HA -0.024 4.294 4.340 -0.036 0.000 0.209 13 L C 2.314 179.178 176.870 -0.009 0.000 1.083 13 L CA 1.770 56.655 54.840 0.075 0.000 0.752 13 L CB -0.254 41.839 42.059 0.057 0.000 0.899 13 L HN 0.149 nan 8.230 nan 0.000 0.433 14 R N -1.433 119.048 120.500 -0.032 0.000 2.073 14 R HA -0.154 4.164 4.340 -0.036 0.000 0.234 14 R C 2.029 178.253 176.300 -0.126 0.000 1.134 14 R CA 2.102 58.154 56.100 -0.080 0.000 0.952 14 R CB -0.474 29.793 30.300 -0.056 0.000 0.850 14 R HN 0.389 nan 8.270 nan 0.000 0.433 15 T N -0.077 114.397 114.554 -0.133 0.000 2.674 15 T HA -0.136 4.192 4.350 -0.036 0.000 0.265 15 T C 1.450 175.988 174.700 -0.270 0.000 1.039 15 T CA 1.593 63.569 62.100 -0.207 0.000 1.150 15 T CB -0.435 68.266 68.868 -0.278 0.000 0.864 15 T HN 0.259 nan 8.240 nan 0.000 0.427 16 Y N 1.538 121.729 120.300 -0.183 0.000 2.224 16 Y HA 0.037 4.565 4.550 -0.036 0.000 0.289 16 Y C 2.723 178.251 175.900 -0.621 0.000 1.146 16 Y CA 0.500 58.416 58.100 -0.307 0.000 1.182 16 Y CB -0.923 37.410 38.460 -0.211 0.000 0.983 16 Y HN 0.197 nan 8.280 nan 0.000 0.524 17 A N -0.043 122.467 122.820 -0.517 0.000 1.877 17 A HA -0.269 4.029 4.320 -0.036 0.000 0.216 17 A C 2.119 179.255 177.584 -0.746 0.000 1.186 17 A CA 1.978 53.377 52.037 -1.063 0.000 0.620 17 A CB -0.744 17.923 19.000 -0.555 0.000 0.822 17 A HN 0.538 nan 8.150 nan 0.000 0.443 18 Q N -0.642 118.926 119.800 -0.388 0.000 2.079 18 Q HA -0.171 4.147 4.340 -0.036 0.000 0.200 18 Q C 1.587 177.529 176.000 -0.096 0.000 0.974 18 Q CA 1.427 57.129 55.803 -0.167 0.000 0.840 18 Q CB -0.229 28.502 28.738 -0.012 0.000 0.898 18 Q HN 0.586 nan 8.270 nan 0.000 0.430 19 D N 0.628 120.902 120.400 -0.210 0.000 2.097 19 D HA -0.113 4.505 4.640 -0.036 0.000 0.195 19 D C 1.827 177.904 176.300 -0.371 0.000 0.989 19 D CA 1.020 54.894 54.000 -0.210 0.000 0.827 19 D CB -0.090 40.592 40.800 -0.196 0.000 0.966 19 D HN 0.224 nan 8.370 nan 0.000 0.456 20 I N -0.100 120.106 120.570 -0.608 0.000 2.286 20 I HA -0.202 3.946 4.170 -0.036 0.000 0.245 20 I C 2.144 178.209 176.117 -0.086 0.000 1.104 20 I CA 0.435 61.402 61.300 -0.556 0.000 1.397 20 I CB -0.139 37.500 38.000 -0.601 0.000 1.072 20 I HN -0.109 nan 8.210 nan 0.000 0.417 21 F N 1.661 121.498 119.950 -0.189 0.000 2.134 21 F HA -0.189 4.315 4.527 -0.038 0.000 0.299 21 F C 2.161 178.036 175.800 0.124 0.000 1.097 21 F CA 1.633 59.681 58.000 0.079 0.000 1.264 21 F CB -0.293 38.710 39.000 0.006 0.000 1.001 21 F HN -0.110 nan 8.300 nan 0.000 0.479 22 L N -0.379 120.855 121.223 0.019 0.000 2.093 22 L HA -0.172 4.146 4.340 -0.036 0.000 0.208 22 L C 2.761 179.587 176.870 -0.073 0.000 1.085 22 L CA 1.052 55.848 54.840 -0.072 0.000 0.755 22 L CB -1.156 40.907 42.059 0.006 0.000 0.904 22 L HN 0.213 nan 8.230 nan 0.000 0.435 23 A N 0.058 122.870 122.820 -0.013 0.000 1.908 23 A HA -0.279 4.019 4.320 -0.036 0.000 0.218 23 A C 2.163 179.791 177.584 0.073 0.000 1.181 23 A CA 1.661 53.724 52.037 0.043 0.000 0.627 23 A CB -0.810 18.254 19.000 0.107 0.000 0.818 23 A HN 0.420 nan 8.150 nan 0.000 0.445 24 F N 0.850 120.763 119.950 -0.062 0.000 2.069 24 F HA -0.160 4.347 4.527 -0.034 0.000 0.298 24 F C 1.877 177.664 175.800 -0.022 0.000 1.113 24 F CA 1.834 59.836 58.000 0.003 0.000 1.214 24 F CB -0.559 38.421 39.000 -0.034 0.000 0.978 24 F HN 0.139 nan 8.300 nan 0.000 0.474 25 L N 0.274 121.210 121.223 -0.477 0.000 2.131 25 L HA -0.241 4.077 4.340 -0.036 0.000 0.210 25 L C 2.154 178.855 176.870 -0.281 0.000 1.092 25 L CA 1.238 55.767 54.840 -0.518 0.000 0.759 25 L CB -0.916 40.859 42.059 -0.473 0.000 0.903 25 L HN 0.219 nan 8.230 nan 0.000 0.435 26 N N 0.227 118.812 118.700 -0.192 0.000 2.216 26 N HA -0.165 4.553 4.740 -0.036 0.000 0.183 26 N C 1.770 177.179 175.510 -0.168 0.000 1.017 26 N CA 1.042 54.008 53.050 -0.141 0.000 0.861 26 N CB -0.084 38.348 38.487 -0.092 0.000 0.986 26 N HN 0.321 nan 8.380 nan 0.000 0.428 27 K N -0.350 119.924 120.400 -0.210 0.000 2.103 27 K HA -0.047 4.251 4.320 -0.036 0.000 0.204 27 K C -0.240 176.004 176.600 -0.594 0.000 1.052 27 K CA 0.921 56.967 56.287 -0.401 0.000 0.945 27 K CB 0.141 32.363 32.500 -0.463 0.000 0.722 27 K HN 0.122 nan 8.250 nan 0.000 0.443 28 Y N 0.488 120.679 120.300 -0.182 0.000 2.562 28 Y HA 0.264 4.796 4.550 -0.031 0.000 0.363 28 Y C -2.041 173.714 175.900 -0.242 0.000 0.991 28 Y CA -2.465 55.518 58.100 -0.196 0.000 1.121 28 Y CB 1.317 39.643 38.460 -0.224 0.000 1.159 28 Y HN 0.111 nan 8.280 nan 0.000 0.651 29 P HA -0.208 nan 4.420 nan 0.000 0.219 29 P C 1.072 178.350 177.300 -0.037 0.000 1.146 29 P CA 1.719 64.772 63.100 -0.078 0.000 0.808 29 P CB 0.392 32.056 31.700 -0.061 0.000 0.779 30 D N 0.355 120.755 120.400 0.001 0.000 2.263 30 D HA -0.186 4.432 4.640 -0.036 0.000 0.208 30 D C 1.461 177.780 176.300 0.032 0.000 0.971 30 D CA 0.941 54.949 54.000 0.014 0.000 0.867 30 D CB -0.678 40.141 40.800 0.032 0.000 0.929 30 D HN 0.139 nan 8.370 nan 0.000 0.492 31 E N 0.500 120.718 120.200 0.030 0.000 2.338 31 E HA -0.130 4.198 4.350 -0.036 0.000 0.197 31 E C 2.054 178.816 176.600 0.270 0.000 1.007 31 E CA 0.125 56.609 56.400 0.139 0.000 0.849 31 E CB -0.209 29.405 29.700 -0.143 0.000 0.774 31 E HN 0.450 nan 8.360 nan 0.000 0.506 32 R N 1.650 122.234 120.500 0.140 0.000 2.193 32 R HA -0.124 4.194 4.340 -0.036 0.000 0.229 32 R C 2.372 178.826 176.300 0.257 0.000 1.110 32 R CA 1.010 57.267 56.100 0.261 0.000 0.988 32 R CB -0.082 30.294 30.300 0.126 0.000 0.871 32 R HN 0.117 nan 8.270 nan 0.000 0.458 33 R N -0.976 119.567 120.500 0.071 0.000 2.159 33 R HA -0.189 4.129 4.340 -0.036 0.000 0.237 33 R C 0.902 177.103 176.300 -0.164 0.000 1.131 33 R CA 1.565 57.610 56.100 -0.092 0.000 0.982 33 R CB -0.655 29.501 30.300 -0.240 0.000 0.868 33 R HN 0.302 nan 8.270 nan 0.000 0.453 34 Y N 0.133 120.430 120.300 -0.005 0.000 2.561 34 Y HA 0.112 4.645 4.550 -0.028 0.000 0.291 34 Y C 0.181 175.770 175.900 -0.518 0.000 1.141 34 Y CA 0.316 58.252 58.100 -0.274 0.000 1.303 34 Y CB 0.263 38.483 38.460 -0.399 0.000 1.015 34 Y HN -0.064 nan 8.280 nan 0.000 0.547 35 F N 0.566 120.592 119.950 0.126 0.000 2.449 35 F HA 0.275 4.781 4.527 -0.036 0.000 0.344 35 F C 1.148 176.869 175.800 -0.130 0.000 1.180 35 F CA -1.282 56.673 58.000 -0.075 0.000 1.209 35 F CB 0.370 39.339 39.000 -0.052 0.000 1.440 35 F HN -0.087 nan 8.300 nan 0.000 0.526 36 K N -0.888 119.513 120.400 0.002 0.000 2.280 36 K HA -0.141 4.157 4.320 -0.036 0.000 0.202 36 K C 0.714 177.341 176.600 0.044 0.000 1.047 36 K CA 1.424 57.723 56.287 0.020 0.000 0.942 36 K CB 0.024 32.522 32.500 -0.004 0.000 0.739 36 K HN 0.269 nan 8.250 nan 0.000 0.457 37 N N -0.075 118.630 118.700 0.008 0.000 2.467 37 N HA -0.029 4.689 4.740 -0.036 0.000 0.184 37 N C 0.380 176.068 175.510 0.297 0.000 1.106 37 N CA 0.607 53.720 53.050 0.106 0.000 0.892 37 N CB 0.120 38.673 38.487 0.111 0.000 0.969 37 N HN 0.314 nan 8.380 nan 0.000 0.454 38 Y N -0.209 120.209 120.300 0.196 0.000 2.462 38 Y HA 0.244 4.773 4.550 -0.036 0.000 0.261 38 Y C 0.974 176.923 175.900 0.082 0.000 1.146 38 Y CA -1.055 57.136 58.100 0.151 0.000 1.283 38 Y CB -0.567 38.042 38.460 0.248 0.000 1.090 38 Y HN -0.263 nan 8.280 nan 0.000 0.526 39 V N 0.928 120.974 119.914 0.220 0.000 2.585 39 V HA 0.345 4.443 4.120 -0.036 0.000 0.296 39 V C 1.201 177.341 176.094 0.078 0.000 1.035 39 V CA 1.172 63.545 62.300 0.121 0.000 1.084 39 V CB 0.482 32.354 31.823 0.082 0.000 0.953 39 V HN 0.723 nan 8.190 nan 0.000 0.483 40 G N 4.802 113.627 108.800 0.043 0.000 2.160 40 G HA2 -0.199 3.739 3.960 -0.036 0.000 0.251 40 G HA3 -0.199 3.739 3.960 -0.036 0.000 0.251 40 G C 0.070 174.972 174.900 0.004 0.000 1.008 40 G CA 0.389 45.499 45.100 0.017 0.000 0.724 40 G HN 0.656 nan 8.290 nan 0.000 0.514 41 K N 0.878 121.276 120.400 -0.004 0.000 2.292 41 K HA 0.550 4.849 4.320 -0.036 0.000 0.257 41 K C 0.735 177.280 176.600 -0.092 0.000 0.940 41 K CA 0.006 56.266 56.287 -0.045 0.000 0.811 41 K CB 1.887 34.358 32.500 -0.047 0.000 1.120 41 K HN 0.505 nan 8.250 nan 0.000 0.428 42 S N 1.134 116.775 115.700 -0.098 0.000 2.589 42 S HA 0.030 4.478 4.470 -0.036 0.000 0.265 42 S C 0.661 175.151 174.600 -0.182 0.000 1.342 42 S CA -0.124 58.007 58.200 -0.114 0.000 1.005 42 S CB 0.603 63.749 63.200 -0.089 0.000 0.909 42 S HN 0.441 nan 8.310 nan 0.000 0.555 43 D N 0.848 121.143 120.400 -0.175 0.000 2.133 43 D HA -0.116 4.502 4.640 -0.036 0.000 0.195 43 D C 2.135 178.292 176.300 -0.239 0.000 0.997 43 D CA 1.478 55.340 54.000 -0.229 0.000 0.840 43 D CB -0.263 40.451 40.800 -0.144 0.000 0.947 43 D HN 0.555 nan 8.370 nan 0.000 0.452 44 Q N 0.515 120.221 119.800 -0.156 0.000 2.119 44 Q HA -0.104 4.214 4.340 -0.036 0.000 0.201 44 Q C 2.113 178.027 176.000 -0.142 0.000 0.972 44 Q CA 0.841 56.568 55.803 -0.127 0.000 0.847 44 Q CB -0.239 28.449 28.738 -0.083 0.000 0.903 44 Q HN 0.540 nan 8.270 nan 0.000 0.433 45 E N 0.591 120.702 120.200 -0.148 0.000 2.058 45 E HA -0.143 4.185 4.350 -0.036 0.000 0.194 45 E C 2.240 178.718 176.600 -0.204 0.000 0.997 45 E CA 0.739 57.058 56.400 -0.135 0.000 0.801 45 E CB -0.140 29.497 29.700 -0.106 0.000 0.746 45 E HN 0.242 nan 8.360 nan 0.000 0.450 46 L N 0.935 121.933 121.223 -0.375 0.000 2.012 46 L HA -0.246 4.072 4.340 -0.036 0.000 0.210 46 L C 2.328 178.871 176.870 -0.545 0.000 1.073 46 L CA 1.455 55.867 54.840 -0.714 0.000 0.748 46 L CB -0.372 40.822 42.059 -1.442 0.000 0.891 46 L HN 0.058 nan 8.230 nan 0.000 0.431 47 K N -0.290 119.888 120.400 -0.370 0.000 2.360 47 K HA -0.112 4.186 4.320 -0.036 0.000 0.201 47 K C 2.029 178.619 176.600 -0.017 0.000 1.046 47 K CA 1.417 57.663 56.287 -0.068 0.000 0.945 47 K CB -0.119 32.354 32.500 -0.045 0.000 0.750 47 K HN 0.373 nan 8.250 nan 0.000 0.464 48 S N -0.294 115.371 115.700 -0.059 0.000 2.575 48 S HA 0.108 4.556 4.470 -0.036 0.000 0.215 48 S C 0.547 175.145 174.600 -0.004 0.000 0.966 48 S CA -0.234 57.950 58.200 -0.026 0.000 0.911 48 S CB 0.033 63.211 63.200 -0.036 0.000 0.780 48 S HN -0.007 nan 8.310 nan 0.000 0.514 49 M N 1.986 121.591 119.600 0.008 0.000 2.080 49 M HA 0.584 5.042 4.480 -0.036 0.000 0.350 49 M C 1.161 177.505 176.300 0.072 0.000 1.173 49 M CA -0.267 55.063 55.300 0.050 0.000 1.052 49 M CB 1.314 33.963 32.600 0.081 0.000 1.577 49 M HN 0.246 nan 8.290 nan 0.000 0.455 50 A N 4.371 127.211 122.820 0.032 0.000 1.903 50 A HA -0.209 4.089 4.320 -0.036 0.000 0.219 50 A C 1.883 179.430 177.584 -0.061 0.000 1.191 50 A CA 1.917 53.951 52.037 -0.005 0.000 0.638 50 A CB -0.414 18.577 19.000 -0.015 0.000 0.823 50 A HN 0.848 nan 8.150 nan 0.000 0.451 51 K N -1.941 118.408 120.400 -0.085 0.000 2.288 51 K HA -0.001 4.297 4.320 -0.036 0.000 0.201 51 K C 1.693 178.218 176.600 -0.124 0.000 1.048 51 K CA 1.006 57.093 56.287 -0.333 0.000 0.956 51 K CB -0.243 32.073 32.500 -0.307 0.000 0.746 51 K HN 0.534 nan 8.250 nan 0.000 0.461 52 F N 1.564 121.496 119.950 -0.031 0.000 2.046 52 F HA -0.160 4.346 4.527 -0.035 0.000 0.297 52 F C 2.143 177.876 175.800 -0.112 0.000 1.123 52 F CA 2.024 59.980 58.000 -0.073 0.000 1.199 52 F CB -0.727 38.118 39.000 -0.258 0.000 0.972 52 F HN -0.016 nan 8.300 nan 0.000 0.474 53 G N -0.443 108.312 108.800 -0.076 0.000 2.402 53 G HA2 -0.319 3.619 3.960 -0.036 0.000 0.216 53 G HA3 -0.319 3.619 3.960 -0.036 0.000 0.216 53 G C 1.136 175.931 174.900 -0.175 0.000 1.162 53 G CA 1.080 46.079 45.100 -0.168 0.000 0.777 53 G HN 0.564 nan 8.290 nan 0.000 0.539 54 D N -0.482 119.835 120.400 -0.138 0.000 2.103 54 D HA -0.150 4.468 4.640 -0.036 0.000 0.199 54 D C 2.043 178.359 176.300 0.026 0.000 0.978 54 D CA 1.151 55.105 54.000 -0.076 0.000 0.829 54 D CB -0.503 40.237 40.800 -0.101 0.000 0.981 54 D HN 0.294 nan 8.370 nan 0.000 0.464 55 H N -0.647 118.389 119.070 -0.058 0.000 2.395 55 H HA 0.039 4.576 4.556 -0.033 0.000 0.299 55 H C 2.169 177.413 175.328 -0.141 0.000 1.070 55 H CA 1.524 57.541 56.048 -0.053 0.000 1.356 55 H CB -0.895 28.879 29.762 0.020 0.000 1.401 55 H HN 0.272 nan 8.280 nan 0.000 0.524 56 T N 0.133 114.564 114.554 -0.205 0.000 2.777 56 T HA -0.151 4.177 4.350 -0.036 0.000 0.266 56 T C 1.972 176.610 174.700 -0.103 0.000 1.040 56 T CA 1.487 63.365 62.100 -0.371 0.000 1.141 56 T CB 0.039 68.404 68.868 -0.838 0.000 0.868 56 T HN 0.479 nan 8.240 nan 0.000 0.444 57 E N 0.136 120.272 120.200 -0.106 0.000 2.085 57 E HA -0.184 4.144 4.350 -0.036 0.000 0.194 57 E C 2.199 178.838 176.600 0.065 0.000 0.994 57 E CA 1.221 57.615 56.400 -0.011 0.000 0.801 57 E CB -0.019 29.663 29.700 -0.030 0.000 0.743 57 E HN 0.466 nan 8.360 nan 0.000 0.453 58 K N -0.019 120.411 120.400 0.051 0.000 2.103 58 K HA -0.139 4.159 4.320 -0.036 0.000 0.207 58 K C 2.154 178.780 176.600 0.043 0.000 1.048 58 K CA 1.367 57.685 56.287 0.052 0.000 0.930 58 K CB -0.068 32.464 32.500 0.053 0.000 0.716 58 K HN 0.032 nan 8.250 nan 0.000 0.444 59 V N 0.740 120.671 119.914 0.029 0.000 2.255 59 V HA -0.260 3.838 4.120 -0.036 0.000 0.247 59 V C 1.956 177.998 176.094 -0.087 0.000 1.051 59 V CA 1.889 64.165 62.300 -0.039 0.000 1.018 59 V CB -0.504 31.256 31.823 -0.106 0.000 0.641 59 V HN 0.204 nan 8.190 nan 0.000 0.445 60 F N 0.350 120.265 119.950 -0.058 0.000 2.325 60 F HA -0.064 4.446 4.527 -0.028 0.000 0.299 60 F C 2.294 178.096 175.800 0.004 0.000 1.090 60 F CA 1.497 59.474 58.000 -0.038 0.000 1.392 60 F CB -0.498 38.452 39.000 -0.083 0.000 1.053 60 F HN 0.221 nan 8.300 nan 0.000 0.521 61 N N 0.961 119.752 118.700 0.152 0.000 2.069 61 N HA -0.208 4.510 4.740 -0.036 0.000 0.191 61 N C 1.826 177.386 175.510 0.084 0.000 1.031 61 N CA 1.251 54.361 53.050 0.100 0.000 0.852 61 N CB -0.392 38.139 38.487 0.073 0.000 1.018 61 N HN 0.169 nan 8.380 nan 0.000 0.423 62 L N 0.504 121.767 121.223 0.067 0.000 2.042 62 L HA -0.038 4.280 4.340 -0.036 0.000 0.210 62 L C 2.336 179.271 176.870 0.109 0.000 1.076 62 L CA 1.649 56.534 54.840 0.074 0.000 0.749 62 L CB -0.797 41.299 42.059 0.062 0.000 0.893 62 L HN 0.428 nan 8.230 nan 0.000 0.432 63 M N -1.797 117.856 119.600 0.087 0.000 2.080 63 M HA -0.266 4.192 4.480 -0.036 0.000 0.260 63 M C 2.033 178.473 176.300 0.234 0.000 1.068 63 M CA 1.847 57.252 55.300 0.176 0.000 1.109 63 M CB -0.038 32.577 32.600 0.025 0.000 1.342 63 M HN 0.286 nan 8.290 nan 0.000 0.405 64 M N -0.078 119.620 119.600 0.163 0.000 2.213 64 M HA -0.163 4.295 4.480 -0.036 0.000 0.263 64 M C 1.740 178.092 176.300 0.087 0.000 1.062 64 M CA 1.678 57.053 55.300 0.126 0.000 1.105 64 M CB -1.413 31.245 32.600 0.098 0.000 1.385 64 M HN 0.337 nan 8.290 nan 0.000 0.417 65 E N -0.226 120.031 120.200 0.096 0.000 2.051 65 E HA -0.135 4.193 4.350 -0.036 0.000 0.192 65 E C 2.145 178.807 176.600 0.103 0.000 0.991 65 E CA 1.243 57.691 56.400 0.081 0.000 0.799 65 E CB -0.019 29.725 29.700 0.073 0.000 0.748 65 E HN 0.227 nan 8.360 nan 0.000 0.449 66 V N 1.142 121.153 119.914 0.162 0.000 2.343 66 V HA -0.268 3.830 4.120 -0.036 0.000 0.247 66 V C 2.260 178.504 176.094 0.250 0.000 1.051 66 V CA 1.793 64.231 62.300 0.230 0.000 1.036 66 V CB -0.699 31.312 31.823 0.313 0.000 0.654 66 V HN 0.337 nan 8.190 nan 0.000 0.451 67 A N 0.066 122.973 122.820 0.145 0.000 1.902 67 A HA -0.306 3.992 4.320 -0.036 0.000 0.217 67 A C 2.047 179.598 177.584 -0.055 0.000 1.181 67 A CA 2.249 54.159 52.037 -0.213 0.000 0.623 67 A CB -0.700 18.016 19.000 -0.474 0.000 0.818 67 A HN 0.591 nan 8.150 nan 0.000 0.443 68 D N -1.083 119.304 120.400 -0.022 0.000 2.178 68 D HA -0.075 4.543 4.640 -0.036 0.000 0.202 68 D C 2.101 178.423 176.300 0.037 0.000 0.974 68 D CA 0.892 54.890 54.000 -0.003 0.000 0.841 68 D CB -0.051 40.749 40.800 -0.000 0.000 0.953 68 D HN 0.389 nan 8.370 nan 0.000 0.478 69 R N -0.053 120.482 120.500 0.058 0.000 2.275 69 R HA 0.269 4.587 4.340 -0.036 0.000 0.199 69 R C 0.724 177.064 176.300 0.066 0.000 0.989 69 R CA 0.170 56.305 56.100 0.059 0.000 1.016 69 R CB 0.141 30.478 30.300 0.062 0.000 0.918 69 R HN 0.076 nan 8.270 nan 0.000 0.473 70 A N 1.014 123.890 122.820 0.094 0.000 2.406 70 A HA 0.194 4.492 4.320 -0.036 0.000 0.243 70 A C -0.071 177.532 177.584 0.031 0.000 1.082 70 A CA 0.331 52.420 52.037 0.087 0.000 0.786 70 A CB 0.470 19.556 19.000 0.144 0.000 1.029 70 A HN 0.061 nan 8.150 nan 0.000 0.495 71 T N 1.605 116.159 114.554 -0.000 0.000 2.792 71 T HA 0.434 4.762 4.350 -0.036 0.000 0.280 71 T C -0.618 174.039 174.700 -0.071 0.000 0.990 71 T CA -0.065 62.019 62.100 -0.027 0.000 0.960 71 T CB 0.805 69.661 68.868 -0.020 0.000 0.939 71 T HN 0.694 nan 8.240 nan 0.000 0.439 72 D N 1.314 121.651 120.400 -0.104 0.000 2.686 72 D HA -0.196 4.422 4.640 -0.036 0.000 0.235 72 D C 0.620 176.775 176.300 -0.241 0.000 1.160 72 D CA 0.695 54.598 54.000 -0.162 0.000 0.645 72 D CB -1.195 39.540 40.800 -0.109 0.000 1.039 72 D HN 0.981 nan 8.370 nan 0.000 0.423 73 C N -2.482 116.603 119.300 -0.358 0.000 4.392 73 C HA -0.224 4.215 4.460 -0.036 0.000 0.280 73 C C 0.924 175.874 174.990 -0.067 0.000 1.381 73 C CA 0.338 59.119 59.018 -0.395 0.000 1.871 73 C CB -2.313 25.081 27.740 -0.577 0.000 1.323 73 C HN 0.432 nan 8.230 nan 0.000 0.772 74 V N 2.895 122.776 119.914 -0.054 0.000 2.333 74 V HA 0.398 4.496 4.120 -0.036 0.000 0.274 74 V C -1.167 174.943 176.094 0.027 0.000 1.028 74 V CA -0.894 61.386 62.300 -0.033 0.000 0.851 74 V CB 1.186 32.976 31.823 -0.055 0.000 1.000 74 V HN 0.212 nan 8.190 nan 0.000 0.456 75 P HA 0.268 nan 4.420 nan 0.000 0.276 75 P C -0.328 176.983 177.300 0.018 0.000 1.244 75 P CA -0.488 62.662 63.100 0.083 0.000 0.801 75 P CB 1.110 32.825 31.700 0.024 0.000 1.006 76 L N 1.358 122.602 121.223 0.035 0.000 2.490 76 L HA 0.056 4.374 4.340 -0.036 0.000 0.274 76 L C 2.022 178.885 176.870 -0.012 0.000 1.201 76 L CA -0.258 54.588 54.840 0.010 0.000 0.869 76 L CB 0.093 42.165 42.059 0.021 0.000 1.123 76 L HN 0.461 nan 8.230 nan 0.000 0.484 77 A N 2.165 124.970 122.820 -0.024 0.000 1.972 77 A HA -0.180 4.118 4.320 -0.036 0.000 0.219 77 A C 2.317 179.883 177.584 -0.030 0.000 1.169 77 A CA 1.871 53.886 52.037 -0.037 0.000 0.635 77 A CB -0.559 18.419 19.000 -0.037 0.000 0.810 77 A HN 0.907 nan 8.150 nan 0.000 0.446 78 S N 0.196 115.887 115.700 -0.016 0.000 2.382 78 S HA -0.183 4.265 4.470 -0.036 0.000 0.228 78 S C 1.421 176.019 174.600 -0.005 0.000 1.027 78 S CA 1.372 59.566 58.200 -0.010 0.000 0.991 78 S CB -0.466 62.733 63.200 -0.002 0.000 0.823 78 S HN 0.528 nan 8.310 nan 0.000 0.469 79 D N 2.365 122.768 120.400 0.004 0.000 2.117 79 D HA 0.103 4.721 4.640 -0.036 0.000 0.198 79 D C 2.326 178.622 176.300 -0.006 0.000 0.982 79 D CA 1.365 55.377 54.000 0.019 0.000 0.828 79 D CB -0.692 40.139 40.800 0.051 0.000 0.967 79 D HN 0.517 nan 8.370 nan 0.000 0.464 80 A N 1.162 123.957 122.820 -0.043 0.000 1.908 80 A HA -0.253 4.045 4.320 -0.036 0.000 0.218 80 A C 2.066 179.603 177.584 -0.078 0.000 1.181 80 A CA 1.836 53.816 52.037 -0.095 0.000 0.627 80 A CB -0.713 18.213 19.000 -0.123 0.000 0.818 80 A HN 0.151 nan 8.150 nan 0.000 0.445 81 N N -0.308 118.362 118.700 -0.051 0.000 2.069 81 N HA -0.129 4.590 4.740 -0.036 0.000 0.191 81 N C 1.740 177.239 175.510 -0.020 0.000 1.031 81 N CA 2.243 55.270 53.050 -0.038 0.000 0.852 81 N CB -0.700 37.770 38.487 -0.028 0.000 1.018 81 N HN 0.433 nan 8.380 nan 0.000 0.423 82 T N 1.308 115.858 114.554 -0.007 0.000 2.665 82 T HA -0.117 4.211 4.350 -0.036 0.000 0.268 82 T C 1.978 176.696 174.700 0.030 0.000 1.035 82 T CA 1.267 63.371 62.100 0.007 0.000 1.151 82 T CB -0.369 68.509 68.868 0.016 0.000 0.862 82 T HN 0.194 nan 8.240 nan 0.000 0.438 83 L N 0.596 121.849 121.223 0.050 0.000 2.083 83 L HA -0.081 4.237 4.340 -0.036 0.000 0.209 83 L C 2.650 179.627 176.870 0.178 0.000 1.083 83 L CA 0.852 55.784 54.840 0.154 0.000 0.752 83 L CB -0.634 41.461 42.059 0.060 0.000 0.899 83 L HN 0.160 nan 8.230 nan 0.000 0.433 84 V N -0.953 118.971 119.914 0.017 0.000 2.427 84 V HA -0.215 3.883 4.120 -0.036 0.000 0.248 84 V C 2.347 178.465 176.094 0.040 0.000 1.051 84 V CA 1.333 63.635 62.300 0.002 0.000 1.048 84 V CB -0.412 31.376 31.823 -0.059 0.000 0.666 84 V HN 0.457 nan 8.190 nan 0.000 0.456 85 Q N -0.924 118.888 119.800 0.020 0.000 2.432 85 Q HA 0.171 4.489 4.340 -0.036 0.000 0.205 85 Q C 0.949 176.944 176.000 -0.009 0.000 0.945 85 Q CA 0.224 56.029 55.803 0.003 0.000 0.924 85 Q CB -0.183 28.550 28.738 -0.008 0.000 1.016 85 Q HN 0.548 nan 8.270 nan 0.000 0.503 86 M N 1.811 121.398 119.600 -0.022 0.000 2.284 86 M HA -0.067 4.391 4.480 -0.036 0.000 0.351 86 M C 1.488 177.732 176.300 -0.094 0.000 1.443 86 M CA 0.336 55.567 55.300 -0.116 0.000 1.031 86 M CB 0.499 32.907 32.600 -0.320 0.000 1.893 86 M HN 0.044 nan 8.290 nan 0.000 0.456 87 K N 2.438 122.786 120.400 -0.087 0.000 2.152 87 K HA -0.207 4.091 4.320 -0.036 0.000 0.206 87 K C 1.028 177.593 176.600 -0.058 0.000 1.048 87 K CA 1.549 57.804 56.287 -0.053 0.000 0.933 87 K CB -0.127 32.345 32.500 -0.047 0.000 0.721 87 K HN 0.699 nan 8.250 nan 0.000 0.447 88 Q N 0.156 119.877 119.800 -0.132 0.000 2.436 88 Q HA -0.056 4.262 4.340 -0.036 0.000 0.209 88 Q C 0.660 176.666 176.000 0.009 0.000 0.965 88 Q CA 0.935 56.669 55.803 -0.114 0.000 0.910 88 Q CB 0.005 28.635 28.738 -0.181 0.000 0.980 88 Q HN 0.689 nan 8.270 nan 0.000 0.491 89 H N -1.102 117.956 119.070 -0.021 0.000 2.542 89 H HA 0.110 4.632 4.556 -0.058 0.000 0.283 89 H C 1.848 177.176 175.328 0.000 0.000 1.059 89 H CA 0.106 56.153 56.048 -0.002 0.000 1.162 89 H CB 0.697 30.511 29.762 0.086 0.000 1.539 89 H HN 0.223 nan 8.280 nan 0.000 0.543 90 S N -0.144 115.615 115.700 0.099 0.000 2.419 90 S HA -0.134 4.314 4.470 -0.036 0.000 0.233 90 S C 1.814 176.449 174.600 0.058 0.000 1.016 90 S CA 1.317 59.555 58.200 0.062 0.000 0.974 90 S CB -0.027 63.194 63.200 0.036 0.000 0.786 90 S HN 0.156 nan 8.310 nan 0.000 0.492 91 S N 0.981 116.719 115.700 0.062 0.000 2.535 91 S HA 0.416 4.864 4.470 -0.036 0.000 0.214 91 S C 0.534 175.163 174.600 0.049 0.000 0.980 91 S CA -0.366 57.882 58.200 0.080 0.000 0.907 91 S CB -0.192 63.102 63.200 0.157 0.000 0.790 91 S HN 0.400 nan 8.310 nan 0.000 0.510 92 L N 2.314 123.529 121.223 -0.014 0.000 2.453 92 L HA 0.347 4.665 4.340 -0.036 0.000 0.261 92 L C 0.906 177.796 176.870 0.034 0.000 1.179 92 L CA -0.304 54.498 54.840 -0.064 0.000 0.813 92 L CB 0.453 42.459 42.059 -0.087 0.000 1.110 92 L HN 0.171 nan 8.230 nan 0.000 0.466 93 T N -4.292 110.293 114.554 0.051 0.000 2.926 93 T HA 0.229 4.557 4.350 -0.036 0.000 0.289 93 T C 0.938 175.712 174.700 0.124 0.000 1.054 93 T CA -0.072 62.066 62.100 0.063 0.000 1.015 93 T CB 1.548 70.445 68.868 0.048 0.000 1.167 93 T HN 0.733 nan 8.240 nan 0.000 0.526 94 T N -2.043 112.547 114.554 0.059 0.000 2.929 94 T HA 0.040 4.368 4.350 -0.036 0.000 0.271 94 T C 2.226 177.005 174.700 0.132 0.000 1.085 94 T CA 1.320 63.458 62.100 0.064 0.000 1.125 94 T CB -1.170 67.672 68.868 -0.042 0.000 0.874 94 T HN 0.883 nan 8.240 nan 0.000 0.494 95 G N 1.606 110.457 108.800 0.085 0.000 2.432 95 G HA2 -0.208 3.730 3.960 -0.036 0.000 0.219 95 G HA3 -0.208 3.730 3.960 -0.036 0.000 0.219 95 G C 1.497 176.422 174.900 0.043 0.000 1.135 95 G CA 0.800 45.935 45.100 0.058 0.000 0.767 95 G HN 0.637 nan 8.290 nan 0.000 0.550 96 N N 0.123 118.853 118.700 0.049 0.000 2.120 96 N HA -0.076 4.642 4.740 -0.036 0.000 0.188 96 N C 1.840 177.261 175.510 -0.148 0.000 1.024 96 N CA 1.281 54.298 53.050 -0.055 0.000 0.852 96 N CB -0.326 38.046 38.487 -0.191 0.000 1.003 96 N HN 0.387 nan 8.380 nan 0.000 0.424 97 F N 1.422 121.319 119.950 -0.087 0.000 2.146 97 F HA -0.070 4.455 4.527 -0.004 0.000 0.298 97 F C 2.298 178.151 175.800 0.090 0.000 1.096 97 F CA 0.911 58.890 58.000 -0.034 0.000 1.275 97 F CB -0.271 38.716 39.000 -0.022 0.000 1.008 97 F HN 0.048 nan 8.300 nan 0.000 0.480 98 E N 0.594 120.927 120.200 0.222 0.000 2.070 98 E HA -0.271 4.057 4.350 -0.036 0.000 0.197 98 E C 2.091 178.768 176.600 0.128 0.000 1.004 98 E CA 1.659 58.158 56.400 0.165 0.000 0.805 98 E CB -0.265 29.487 29.700 0.087 0.000 0.744 98 E HN 0.440 nan 8.360 nan 0.000 0.451 99 K N 0.398 120.785 120.400 -0.022 0.000 2.057 99 K HA -0.166 4.132 4.320 -0.036 0.000 0.207 99 K C 2.249 178.887 176.600 0.063 0.000 1.049 99 K CA 0.851 57.019 56.287 -0.199 0.000 0.931 99 K CB -0.234 31.878 32.500 -0.646 0.000 0.714 99 K HN 0.027 nan 8.250 nan 0.000 0.440 100 L N 0.531 121.637 121.223 -0.194 0.000 2.042 100 L HA -0.154 4.164 4.340 -0.036 0.000 0.210 100 L C 1.856 178.558 176.870 -0.280 0.000 1.076 100 L CA 1.744 56.230 54.840 -0.589 0.000 0.749 100 L CB -0.439 41.007 42.059 -1.022 0.000 0.893 100 L HN 0.052 nan 8.230 nan 0.000 0.432 101 F N -1.761 118.195 119.950 0.010 0.000 2.259 101 F HA -0.108 4.394 4.527 -0.042 0.000 0.298 101 F C 2.298 178.198 175.800 0.167 0.000 1.088 101 F CA 1.179 59.249 58.000 0.116 0.000 1.358 101 F CB -0.543 38.538 39.000 0.135 0.000 1.040 101 F HN -0.128 nan 8.300 nan 0.000 0.505 102 V N -0.013 120.095 119.914 0.324 0.000 2.295 102 V HA -0.332 3.766 4.120 -0.036 0.000 0.246 102 V C 2.572 178.844 176.094 0.296 0.000 1.049 102 V CA 1.905 64.391 62.300 0.310 0.000 1.024 102 V CB -1.292 30.737 31.823 0.344 0.000 0.648 102 V HN 0.356 nan 8.190 nan 0.000 0.447 103 A N -0.378 122.653 122.820 0.351 0.000 1.902 103 A HA -0.194 4.104 4.320 -0.036 0.000 0.217 103 A C 2.255 179.957 177.584 0.197 0.000 1.181 103 A CA 2.091 54.306 52.037 0.297 0.000 0.623 103 A CB -0.559 18.693 19.000 0.421 0.000 0.818 103 A HN 0.524 nan 8.150 nan 0.000 0.443 104 L N -0.266 121.031 121.223 0.122 0.000 2.046 104 L HA -0.133 4.185 4.340 -0.036 0.000 0.208 104 L C 2.326 179.253 176.870 0.095 0.000 1.077 104 L CA 1.646 56.510 54.840 0.040 0.000 0.747 104 L CB -0.227 41.784 42.059 -0.080 0.000 0.896 104 L HN 0.188 nan 8.230 nan 0.000 0.432 105 V N 0.065 120.087 119.914 0.180 0.000 2.343 105 V HA -0.261 3.837 4.120 -0.036 0.000 0.247 105 V C 2.484 178.665 176.094 0.145 0.000 1.051 105 V CA 2.032 64.445 62.300 0.189 0.000 1.036 105 V CB -0.557 31.421 31.823 0.259 0.000 0.654 105 V HN 0.489 nan 8.190 nan 0.000 0.451 106 E N -0.850 119.443 120.200 0.154 0.000 2.051 106 E HA -0.271 4.057 4.350 -0.036 0.000 0.192 106 E C 2.111 178.773 176.600 0.103 0.000 0.991 106 E CA 1.837 58.310 56.400 0.121 0.000 0.799 106 E CB -0.264 29.506 29.700 0.117 0.000 0.748 106 E HN 0.759 nan 8.360 nan 0.000 0.449 107 Y N 1.062 121.365 120.300 0.003 0.000 2.128 107 Y HA -0.274 4.255 4.550 -0.035 0.000 0.284 107 Y C 2.238 178.107 175.900 -0.051 0.000 1.154 107 Y CA 1.853 59.937 58.100 -0.026 0.000 1.149 107 Y CB -0.156 38.270 38.460 -0.056 0.000 0.976 107 Y HN -0.028 nan 8.280 nan 0.000 0.505 108 M N -0.349 119.226 119.600 -0.041 0.000 2.117 108 M HA -0.239 4.219 4.480 -0.036 0.000 0.262 108 M C 2.267 178.588 176.300 0.036 0.000 1.065 108 M CA 1.916 57.113 55.300 -0.173 0.000 1.114 108 M CB -0.309 32.115 32.600 -0.294 0.000 1.361 108 M HN 0.173 nan 8.290 nan 0.000 0.408 109 R N -0.120 120.409 120.500 0.048 0.000 2.148 109 R HA -0.017 4.302 4.340 -0.036 0.000 0.227 109 R C 2.126 178.441 176.300 0.024 0.000 1.103 109 R CA 1.269 57.412 56.100 0.070 0.000 0.983 109 R CB -0.286 30.062 30.300 0.080 0.000 0.874 109 R HN 0.351 nan 8.270 nan 0.000 0.451 110 A N 0.197 122.994 122.820 -0.039 0.000 2.123 110 A HA 0.052 4.350 4.320 -0.036 0.000 0.214 110 A C 1.050 178.570 177.584 -0.107 0.000 1.152 110 A CA 0.016 52.013 52.037 -0.066 0.000 0.728 110 A CB 0.106 19.061 19.000 -0.075 0.000 0.814 110 A HN 0.189 nan 8.150 nan 0.000 0.464 111 S N -0.362 115.248 115.700 -0.149 0.000 2.585 111 S HA 0.372 4.820 4.470 -0.036 0.000 0.273 111 S C 1.096 175.692 174.600 -0.006 0.000 1.339 111 S CA 0.074 58.201 58.200 -0.122 0.000 1.028 111 S CB 0.814 63.986 63.200 -0.046 0.000 0.906 111 S HN 0.571 nan 8.310 nan 0.000 0.528 112 G N 2.792 111.590 108.800 -0.003 0.000 3.356 112 G HA2 0.253 4.191 3.960 -0.036 0.000 0.239 112 G HA3 0.253 4.191 3.960 -0.036 0.000 0.239 112 G C -0.146 174.754 174.900 -0.001 0.000 1.252 112 G CA -0.051 45.050 45.100 0.003 0.000 1.611 112 G HN 0.670 nan 8.290 nan 0.000 0.580 113 Q N -0.226 119.579 119.800 0.008 0.000 2.377 113 Q HA 0.306 4.624 4.340 -0.036 0.000 0.279 113 Q C -0.486 175.461 176.000 -0.089 0.000 1.049 113 Q CA -0.835 54.908 55.803 -0.100 0.000 0.825 113 Q CB 2.021 30.592 28.738 -0.278 0.000 1.401 113 Q HN 0.258 nan 8.270 nan 0.000 0.404 114 S N 1.185 116.794 115.700 -0.152 0.000 2.507 114 S HA 0.282 4.731 4.470 -0.036 0.000 0.299 114 S C -0.618 173.797 174.600 -0.307 0.000 1.214 114 S CA 0.010 58.139 58.200 -0.118 0.000 1.137 114 S CB -0.505 62.638 63.200 -0.094 0.000 1.009 114 S HN 0.341 nan 8.310 nan 0.000 0.512 115 F N 0.962 120.957 119.950 0.075 0.000 2.561 115 F HA 0.344 4.850 4.527 -0.035 0.000 0.321 115 F C 0.565 176.482 175.800 0.195 0.000 1.065 115 F CA -1.182 56.894 58.000 0.127 0.000 0.934 115 F CB 1.602 40.655 39.000 0.089 0.000 1.215 115 F HN 0.412 nan 8.300 nan 0.000 0.471 116 D N 1.132 121.841 120.400 0.515 0.000 2.619 116 D HA 0.129 4.747 4.640 -0.036 0.000 0.224 116 D C 0.826 177.443 176.300 0.527 0.000 1.133 116 D CA 0.332 54.579 54.000 0.411 0.000 1.017 116 D CB 0.463 41.469 40.800 0.343 0.000 1.077 116 D HN 0.410 nan 8.370 nan 0.000 0.503 117 S N 1.902 117.862 115.700 0.433 0.000 2.383 117 S HA -0.273 4.175 4.470 -0.036 0.000 0.229 117 S C 1.922 176.732 174.600 0.350 0.000 1.030 117 S CA 1.359 59.803 58.200 0.407 0.000 1.002 117 S CB -0.083 63.278 63.200 0.268 0.000 0.829 117 S HN 0.721 nan 8.310 nan 0.000 0.467 118 Q N 1.136 121.080 119.800 0.240 0.000 2.124 118 Q HA -0.060 4.258 4.340 -0.036 0.000 0.202 118 Q C 1.944 178.020 176.000 0.127 0.000 0.977 118 Q CA 1.815 57.715 55.803 0.161 0.000 0.850 118 Q CB -0.527 28.273 28.738 0.104 0.000 0.901 118 Q HN 0.326 nan 8.270 nan 0.000 0.429 119 S N 0.486 116.251 115.700 0.109 0.000 2.368 119 S HA -0.096 4.353 4.470 -0.036 0.000 0.224 119 S C 1.222 175.769 174.600 -0.089 0.000 1.029 119 S CA 1.160 59.304 58.200 -0.093 0.000 0.988 119 S CB -0.379 62.706 63.200 -0.192 0.000 0.838 119 S HN 0.549 nan 8.310 nan 0.000 0.462 120 W N 2.119 123.596 121.300 0.295 0.000 2.363 120 W HA -0.070 4.566 4.660 -0.040 0.000 0.296 120 W C 2.344 179.053 176.519 0.316 0.000 1.212 120 W CA 0.752 58.350 57.345 0.422 0.000 1.260 120 W CB -0.437 29.266 29.460 0.405 0.000 1.131 120 W HN 0.287 nan 8.180 nan 0.000 0.530 121 D N 0.410 121.042 120.400 0.386 0.000 2.097 121 D HA -0.201 4.417 4.640 -0.036 0.000 0.195 121 D C 2.126 178.480 176.300 0.091 0.000 0.989 121 D CA 1.390 55.533 54.000 0.238 0.000 0.827 121 D CB -0.196 40.717 40.800 0.187 0.000 0.966 121 D HN 0.095 nan 8.370 nan 0.000 0.456 122 R N -0.870 119.653 120.500 0.037 0.000 2.083 122 R HA -0.157 4.161 4.340 -0.036 0.000 0.237 122 R C 2.599 178.834 176.300 -0.109 0.000 1.137 122 R CA 1.353 57.420 56.100 -0.055 0.000 0.951 122 R CB -0.681 29.563 30.300 -0.094 0.000 0.851 122 R HN 0.235 nan 8.270 nan 0.000 0.434 123 F N 0.375 120.150 119.950 -0.292 0.000 2.095 123 F HA -0.124 4.385 4.527 -0.030 0.000 0.298 123 F C 2.008 177.553 175.800 -0.425 0.000 1.104 123 F CA 1.823 59.612 58.000 -0.352 0.000 1.232 123 F CB -0.575 38.220 39.000 -0.342 0.000 0.987 123 F HN 0.137 nan 8.300 nan 0.000 0.475 124 G N 0.700 109.131 108.800 -0.615 0.000 2.446 124 G HA2 -0.252 3.686 3.960 -0.036 0.000 0.217 124 G HA3 -0.252 3.686 3.960 -0.036 0.000 0.217 124 G C 1.693 176.261 174.900 -0.554 0.000 1.168 124 G CA 0.782 45.241 45.100 -1.067 0.000 0.771 124 G HN 0.194 nan 8.290 nan 0.000 0.551 125 K N 0.863 121.087 120.400 -0.293 0.000 2.026 125 K HA -0.050 4.248 4.320 -0.036 0.000 0.208 125 K C 2.276 178.735 176.600 -0.236 0.000 1.048 125 K CA 1.025 57.197 56.287 -0.191 0.000 0.929 125 K CB -0.568 31.867 32.500 -0.107 0.000 0.713 125 K HN 0.214 nan 8.250 nan 0.000 0.439 126 N N 1.244 119.778 118.700 -0.276 0.000 2.188 126 N HA -0.137 4.581 4.740 -0.036 0.000 0.184 126 N C 1.802 177.113 175.510 -0.332 0.000 1.018 126 N CA 0.589 53.484 53.050 -0.258 0.000 0.858 126 N CB -0.318 38.039 38.487 -0.216 0.000 0.989 126 N HN 0.046 nan 8.380 nan 0.000 0.426 127 L N 0.863 121.770 121.223 -0.527 0.000 2.056 127 L HA -0.021 4.298 4.340 -0.036 0.000 0.207 127 L C 2.025 178.667 176.870 -0.380 0.000 1.078 127 L CA 1.116 55.636 54.840 -0.534 0.000 0.749 127 L CB -0.566 41.005 42.059 -0.813 0.000 0.901 127 L HN -0.127 nan 8.230 nan 0.000 0.433 128 V N -0.827 118.890 119.914 -0.328 0.000 2.332 128 V HA -0.302 3.796 4.120 -0.036 0.000 0.248 128 V C 2.592 178.570 176.094 -0.193 0.000 1.055 128 V CA 1.916 64.081 62.300 -0.226 0.000 1.038 128 V CB -0.714 31.027 31.823 -0.137 0.000 0.651 128 V HN 0.519 nan 8.190 nan 0.000 0.450 129 S N 0.199 115.793 115.700 -0.176 0.000 2.359 129 S HA -0.228 4.220 4.470 -0.036 0.000 0.224 129 S C 2.190 176.704 174.600 -0.143 0.000 1.035 129 S CA 1.584 59.701 58.200 -0.138 0.000 1.018 129 S CB -0.543 62.582 63.200 -0.124 0.000 0.876 129 S HN 0.679 nan 8.310 nan 0.000 0.448 130 A N 1.169 123.886 122.820 -0.172 0.000 1.930 130 A HA 0.047 4.345 4.320 -0.036 0.000 0.217 130 A C 2.122 179.604 177.584 -0.170 0.000 1.175 130 A CA 1.010 52.953 52.037 -0.157 0.000 0.627 130 A CB -0.653 18.250 19.000 -0.163 0.000 0.815 130 A HN 0.445 nan 8.150 nan 0.000 0.443 131 L N -0.811 120.275 121.223 -0.230 0.000 2.046 131 L HA -0.161 4.157 4.340 -0.036 0.000 0.208 131 L C 2.919 179.679 176.870 -0.184 0.000 1.077 131 L CA 1.497 56.179 54.840 -0.263 0.000 0.747 131 L CB -0.534 41.264 42.059 -0.434 0.000 0.896 131 L HN 0.495 nan 8.230 nan 0.000 0.432 132 S N -0.746 114.861 115.700 -0.155 0.000 2.359 132 S HA -0.264 4.184 4.470 -0.036 0.000 0.224 132 S C 2.328 176.876 174.600 -0.086 0.000 1.035 132 S CA 1.957 60.093 58.200 -0.106 0.000 1.018 132 S CB -0.272 62.875 63.200 -0.089 0.000 0.876 132 S HN 0.441 nan 8.310 nan 0.000 0.448 133 S N 0.699 116.346 115.700 -0.088 0.000 2.382 133 S HA 0.025 4.473 4.470 -0.036 0.000 0.228 133 S C 1.837 176.398 174.600 -0.066 0.000 1.027 133 S CA 1.347 59.505 58.200 -0.070 0.000 0.991 133 S CB -0.659 62.498 63.200 -0.070 0.000 0.823 133 S HN 0.690 nan 8.310 nan 0.000 0.469 134 A N -0.497 122.275 122.820 -0.079 0.000 2.235 134 A HA 0.475 4.773 4.320 -0.036 0.000 0.208 134 A C 1.586 179.134 177.584 -0.061 0.000 1.172 134 A CA 0.971 52.966 52.037 -0.069 0.000 0.786 134 A CB -0.935 18.016 19.000 -0.081 0.000 0.804 134 A HN 1.353 nan 8.150 nan 0.000 0.479 135 G N -1.962 106.801 108.800 -0.062 0.000 2.205 135 G HA2 -0.187 3.751 3.960 -0.036 0.000 0.180 135 G HA3 -0.187 3.751 3.960 -0.036 0.000 0.180 135 G C 0.200 175.072 174.900 -0.047 0.000 1.004 135 G CA 0.045 45.117 45.100 -0.046 0.000 0.670 135 G HN 0.523 nan 8.290 nan 0.000 0.496 136 M N 2.028 121.586 119.600 -0.070 0.000 2.200 136 M HA 0.464 4.922 4.480 -0.036 0.000 0.355 136 M C 0.745 177.015 176.300 -0.049 0.000 1.283 136 M CA -0.274 54.986 55.300 -0.067 0.000 1.124 136 M CB 0.458 32.983 32.600 -0.125 0.000 1.625 136 M HN -0.027 nan 8.290 nan 0.000 0.463 137 K N 0.000 120.386 120.400 -0.023 0.000 2.780 137 K HA 0.000 4.298 4.320 -0.036 0.000 0.191 137 K CA 0.000 56.280 56.287 -0.012 0.000 0.838 137 K CB 0.000 32.502 32.500 0.003 0.000 1.064 137 K HN 0.000 nan 8.250 nan 0.000 0.543