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 3dju_1_B DATA FIRST_RESID 7 DATA SEQUENCE TDMLPEIAAA VGFLSSLLRT RGCVSEQRLK VFSGALQEAL TEHYKHHWFP DATA SEQUENCE EKPSKGSGYR CIRINHKMDP IISRVASQIG LSQPQLHQLL PSELTLWVDP DATA SEQUENCE YEVSYRIGED GSICVLYEEA P 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 7 T HA 0.000 nan 4.350 nan 0.000 0.228 7 T C 0.000 174.800 174.700 0.167 0.000 1.109 7 T CA 0.000 62.208 62.100 0.181 0.000 1.349 7 T CB 0.000 68.998 68.868 0.216 0.000 0.612 8 D N 1.976 122.429 120.400 0.088 0.000 2.369 8 D HA 0.271 4.994 4.640 0.137 0.000 0.241 8 D C 1.539 177.774 176.300 -0.108 0.000 1.271 8 D CA -0.332 53.659 54.000 -0.016 0.000 0.942 8 D CB 0.575 41.344 40.800 -0.052 0.000 1.129 8 D HN 0.450 nan 8.370 nan 0.000 0.476 9 M N -0.126 119.229 119.600 -0.408 0.000 2.495 9 M HA 0.154 4.716 4.480 0.137 0.000 0.237 9 M C 1.686 177.732 176.300 -0.423 0.000 1.131 9 M CA -0.131 54.726 55.300 -0.738 0.000 1.032 9 M CB -0.010 31.582 32.600 -1.680 0.000 1.513 9 M HN 0.358 nan 8.290 nan 0.000 0.488 10 L N 1.835 122.903 121.223 -0.259 0.000 2.012 10 L HA -0.083 4.339 4.340 0.137 0.000 0.210 10 L C -0.445 176.324 176.870 -0.168 0.000 1.073 10 L CA 2.231 56.956 54.840 -0.191 0.000 0.748 10 L CB -1.258 40.724 42.059 -0.129 0.000 0.891 10 L HN 0.199 nan 8.230 nan 0.000 0.431 11 P HA -0.154 nan 4.420 nan 0.000 0.215 11 P C 1.126 178.145 177.300 -0.467 0.000 1.157 11 P CA 1.287 64.267 63.100 -0.200 0.000 0.863 11 P CB 0.100 31.765 31.700 -0.058 0.000 0.787 12 E N -0.545 119.382 120.200 -0.456 0.000 2.058 12 E HA -0.154 4.278 4.350 0.137 0.000 0.194 12 E C 2.042 178.559 176.600 -0.137 0.000 0.997 12 E CA 1.069 57.251 56.400 -0.364 0.000 0.801 12 E CB -0.908 28.824 29.700 0.053 0.000 0.746 12 E HN 0.227 nan 8.360 nan 0.000 0.450 13 I N 0.668 121.173 120.570 -0.109 0.000 2.179 13 I HA -0.281 3.971 4.170 0.137 0.000 0.242 13 I C 2.373 178.434 176.117 -0.093 0.000 1.088 13 I CA 1.057 62.306 61.300 -0.084 0.000 1.357 13 I CB -0.350 37.540 38.000 -0.183 0.000 1.051 13 I HN 0.120 nan 8.210 nan 0.000 0.409 14 A N 0.710 123.461 122.820 -0.115 0.000 1.940 14 A HA -0.207 4.195 4.320 0.137 0.000 0.219 14 A C 2.511 180.079 177.584 -0.026 0.000 1.176 14 A CA 1.974 53.967 52.037 -0.073 0.000 0.631 14 A CB -0.811 18.149 19.000 -0.066 0.000 0.814 14 A HN 0.461 nan 8.150 nan 0.000 0.446 15 A N -0.086 122.702 122.820 -0.053 0.000 1.858 15 A HA 0.167 4.569 4.320 0.137 0.000 0.216 15 A C 2.556 180.199 177.584 0.098 0.000 1.190 15 A CA 2.182 54.237 52.037 0.031 0.000 0.617 15 A CB -1.212 17.786 19.000 -0.002 0.000 0.827 15 A HN 1.120 nan 8.150 nan 0.000 0.443 16 A N -0.439 122.429 122.820 0.081 0.000 1.869 16 A HA -0.133 4.269 4.320 0.137 0.000 0.218 16 A C 2.245 179.916 177.584 0.146 0.000 1.203 16 A CA 2.241 54.363 52.037 0.142 0.000 0.638 16 A CB -1.250 17.824 19.000 0.124 0.000 0.831 16 A HN 0.513 nan 8.150 nan 0.000 0.450 17 V N -0.124 119.823 119.914 0.054 0.000 2.392 17 V HA -0.201 4.002 4.120 0.137 0.000 0.249 17 V C 2.771 178.916 176.094 0.085 0.000 1.059 17 V CA 2.031 64.346 62.300 0.025 0.000 1.051 17 V CB -1.460 30.319 31.823 -0.073 0.000 0.658 17 V HN 0.665 nan 8.190 nan 0.000 0.455 18 G N -1.004 107.850 108.800 0.090 0.000 2.408 18 G HA2 -0.287 3.755 3.960 0.137 0.000 0.217 18 G HA3 -0.287 3.755 3.960 0.137 0.000 0.217 18 G C 1.503 176.478 174.900 0.124 0.000 1.150 18 G CA 0.832 45.991 45.100 0.098 0.000 0.776 18 G HN 0.483 nan 8.290 nan 0.000 0.542 19 F N 1.379 121.328 119.950 -0.002 0.000 2.102 19 F HA 0.033 4.642 4.527 0.138 0.000 0.298 19 F C 2.370 178.130 175.800 -0.066 0.000 1.105 19 F CA 1.149 59.116 58.000 -0.055 0.000 1.239 19 F CB -0.380 38.558 39.000 -0.103 0.000 0.991 19 F HN 0.056 nan 8.300 nan 0.000 0.474 20 L N -0.598 120.488 121.223 -0.228 0.000 2.093 20 L HA -0.192 4.230 4.340 0.137 0.000 0.208 20 L C 2.503 179.267 176.870 -0.177 0.000 1.085 20 L CA 1.297 55.972 54.840 -0.275 0.000 0.755 20 L CB -0.932 41.140 42.059 0.021 0.000 0.904 20 L HN 0.075 nan 8.230 nan 0.000 0.435 21 S N -0.028 115.672 115.700 -0.000 0.000 2.356 21 S HA -0.204 4.348 4.470 0.137 0.000 0.223 21 S C 2.219 176.745 174.600 -0.122 0.000 1.032 21 S CA 1.602 59.788 58.200 -0.023 0.000 1.005 21 S CB -0.462 62.789 63.200 0.086 0.000 0.867 21 S HN 0.623 nan 8.310 nan 0.000 0.449 22 S N 2.466 118.101 115.700 -0.107 0.000 2.387 22 S HA -0.093 4.459 4.470 0.137 0.000 0.230 22 S C 1.824 176.323 174.600 -0.169 0.000 1.035 22 S CA 1.166 59.304 58.200 -0.104 0.000 1.014 22 S CB -0.860 62.312 63.200 -0.047 0.000 0.836 22 S HN 0.417 nan 8.310 nan 0.000 0.466 23 L N 0.061 121.112 121.223 -0.287 0.000 2.093 23 L HA -0.026 4.396 4.340 0.137 0.000 0.208 23 L C 2.502 179.231 176.870 -0.235 0.000 1.085 23 L CA 0.604 55.268 54.840 -0.293 0.000 0.755 23 L CB -0.570 41.229 42.059 -0.433 0.000 0.904 23 L HN 0.273 nan 8.230 nan 0.000 0.435 24 L N -0.125 120.938 121.223 -0.266 0.000 2.056 24 L HA -0.174 4.248 4.340 0.137 0.000 0.207 24 L C 2.688 179.448 176.870 -0.184 0.000 1.078 24 L CA 1.632 56.313 54.840 -0.264 0.000 0.749 24 L CB -1.138 40.685 42.059 -0.392 0.000 0.901 24 L HN 0.268 nan 8.230 nan 0.000 0.433 25 R N -1.189 119.220 120.500 -0.152 0.000 2.075 25 R HA -0.139 4.284 4.340 0.137 0.000 0.232 25 R C 2.078 178.327 176.300 -0.084 0.000 1.126 25 R CA 1.915 57.953 56.100 -0.102 0.000 0.963 25 R CB -0.131 30.124 30.300 -0.075 0.000 0.858 25 R HN 0.256 nan 8.270 nan 0.000 0.435 26 T N 0.353 114.854 114.554 -0.088 0.000 2.770 26 T HA 0.016 4.448 4.350 0.137 0.000 0.263 26 T C 1.656 176.317 174.700 -0.066 0.000 1.039 26 T CA 1.120 63.180 62.100 -0.066 0.000 1.142 26 T CB 0.000 68.830 68.868 -0.064 0.000 0.868 26 T HN 0.340 nan 8.240 nan 0.000 0.435 27 R N 0.416 120.864 120.500 -0.087 0.000 2.280 27 R HA 0.282 4.704 4.340 0.137 0.000 0.195 27 R C 1.240 177.494 176.300 -0.077 0.000 0.935 27 R CA 0.011 56.065 56.100 -0.076 0.000 1.033 27 R CB 0.341 30.590 30.300 -0.086 0.000 0.964 27 R HN 0.277 nan 8.270 nan 0.000 0.489 28 G N -0.508 108.237 108.800 -0.091 0.000 2.938 28 G HA2 0.280 4.322 3.960 0.137 0.000 0.258 28 G HA3 0.280 4.322 3.960 0.137 0.000 0.258 28 G C -1.135 173.721 174.900 -0.073 0.000 1.356 28 G CA -0.372 44.674 45.100 -0.090 0.000 1.052 28 G HN 0.157 nan 8.290 nan 0.000 0.550 29 C N 1.040 120.297 119.300 -0.072 0.000 3.335 29 C HA 0.617 5.159 4.460 0.137 0.000 0.217 29 C C -0.470 174.481 174.990 -0.064 0.000 1.330 29 C CA -0.486 58.497 59.018 -0.059 0.000 1.470 29 C CB -1.463 26.249 27.740 -0.046 0.000 1.806 29 C HN 0.368 nan 8.230 nan 0.000 0.468 30 V N 4.088 123.956 119.914 -0.076 0.000 2.448 30 V HA 0.505 4.707 4.120 0.137 0.000 0.295 30 V C 0.567 176.625 176.094 -0.060 0.000 1.025 30 V CA -0.301 61.951 62.300 -0.080 0.000 0.859 30 V CB 2.075 33.825 31.823 -0.122 0.000 0.988 30 V HN 0.800 nan 8.190 nan 0.000 0.431 31 S N 3.510 119.183 115.700 -0.045 0.000 2.573 31 S HA 0.113 4.665 4.470 0.137 0.000 0.277 31 S C 0.940 175.522 174.600 -0.029 0.000 1.346 31 S CA -0.240 57.940 58.200 -0.032 0.000 1.034 31 S CB 0.789 63.974 63.200 -0.024 0.000 0.879 31 S HN 0.699 nan 8.310 nan 0.000 0.528 32 E N 0.933 121.121 120.200 -0.021 0.000 2.153 32 E HA -0.184 4.248 4.350 0.137 0.000 0.194 32 E C 2.013 178.610 176.600 -0.005 0.000 0.988 32 E CA 0.985 57.377 56.400 -0.013 0.000 0.811 32 E CB -0.378 29.317 29.700 -0.009 0.000 0.746 32 E HN 0.838 nan 8.360 nan 0.000 0.466 33 Q N 1.409 121.205 119.800 -0.007 0.000 2.096 33 Q HA -0.190 4.232 4.340 0.137 0.000 0.204 33 Q C 1.989 177.991 176.000 0.004 0.000 0.982 33 Q CA 1.521 57.322 55.803 -0.003 0.000 0.850 33 Q CB -0.071 28.664 28.738 -0.006 0.000 0.901 33 Q HN 0.246 nan 8.270 nan 0.000 0.422 34 R N -0.294 120.206 120.500 -0.001 0.000 2.073 34 R HA 0.028 4.450 4.340 0.137 0.000 0.229 34 R C 2.651 178.974 176.300 0.038 0.000 1.120 34 R CA 1.048 57.154 56.100 0.009 0.000 0.967 34 R CB -0.251 30.038 30.300 -0.017 0.000 0.862 34 R HN 0.241 nan 8.270 nan 0.000 0.436 35 L N 0.755 121.986 121.223 0.014 0.000 2.079 35 L HA -0.206 4.216 4.340 0.137 0.000 0.210 35 L C 2.462 179.391 176.870 0.099 0.000 1.081 35 L CA 1.284 56.149 54.840 0.041 0.000 0.752 35 L CB -0.291 41.763 42.059 -0.008 0.000 0.896 35 L HN 0.099 nan 8.230 nan 0.000 0.433 36 K N -0.055 120.376 120.400 0.052 0.000 2.062 36 K HA -0.103 4.300 4.320 0.137 0.000 0.205 36 K C 1.885 178.505 176.600 0.033 0.000 1.051 36 K CA 1.043 57.352 56.287 0.037 0.000 0.941 36 K CB -0.132 32.376 32.500 0.014 0.000 0.719 36 K HN -0.003 nan 8.250 nan 0.000 0.440 37 V N 0.987 120.925 119.914 0.039 0.000 2.287 37 V HA -0.226 3.976 4.120 0.137 0.000 0.248 37 V C 2.056 178.172 176.094 0.038 0.000 1.053 37 V CA 2.071 64.387 62.300 0.026 0.000 1.027 37 V CB -0.653 31.185 31.823 0.025 0.000 0.646 37 V HN 0.360 nan 8.190 nan 0.000 0.447 38 F N 1.271 121.186 119.950 -0.058 0.000 2.095 38 F HA -0.225 4.385 4.527 0.139 0.000 0.298 38 F C 2.584 178.340 175.800 -0.073 0.000 1.104 38 F CA 2.104 60.062 58.000 -0.069 0.000 1.232 38 F CB -0.368 38.589 39.000 -0.073 0.000 0.987 38 F HN 0.091 nan 8.300 nan 0.000 0.475 39 S N 0.332 116.039 115.700 0.013 0.000 2.353 39 S HA -0.139 4.413 4.470 0.137 0.000 0.222 39 S C 2.303 176.801 174.600 -0.170 0.000 1.035 39 S CA 1.307 59.452 58.200 -0.092 0.000 1.025 39 S CB -1.366 61.847 63.200 0.022 0.000 0.902 39 S HN 0.630 nan 8.310 nan 0.000 0.440 40 G N 1.393 110.125 108.800 -0.113 0.000 2.433 40 G HA2 -0.072 3.970 3.960 0.137 0.000 0.216 40 G HA3 -0.072 3.970 3.960 0.137 0.000 0.216 40 G C 1.615 176.416 174.900 -0.164 0.000 1.186 40 G CA 0.965 45.995 45.100 -0.117 0.000 0.779 40 G HN 0.584 nan 8.290 nan 0.000 0.543 41 A N 0.212 122.926 122.820 -0.176 0.000 1.948 41 A HA -0.014 4.388 4.320 0.137 0.000 0.220 41 A C 2.375 179.784 177.584 -0.292 0.000 1.177 41 A CA 1.816 53.731 52.037 -0.202 0.000 0.636 41 A CB -0.435 18.462 19.000 -0.171 0.000 0.815 41 A HN 0.418 nan 8.150 nan 0.000 0.449 42 L N -0.421 120.538 121.223 -0.439 0.000 2.109 42 L HA -0.125 4.298 4.340 0.137 0.000 0.207 42 L C 2.504 179.164 176.870 -0.350 0.000 1.086 42 L CA 2.000 56.544 54.840 -0.492 0.000 0.760 42 L CB -0.689 40.903 42.059 -0.779 0.000 0.910 42 L HN 0.494 nan 8.230 nan 0.000 0.437 43 Q N -0.494 119.132 119.800 -0.290 0.000 2.030 43 Q HA -0.271 4.151 4.340 0.137 0.000 0.204 43 Q C 2.058 177.915 176.000 -0.238 0.000 0.986 43 Q CA 2.334 57.994 55.803 -0.239 0.000 0.843 43 Q CB -0.198 28.431 28.738 -0.181 0.000 0.904 43 Q HN 0.610 nan 8.270 nan 0.000 0.420 44 E N 0.564 120.641 120.200 -0.207 0.000 2.051 44 E HA -0.203 4.229 4.350 0.137 0.000 0.192 44 E C 2.002 178.485 176.600 -0.195 0.000 0.991 44 E CA 1.004 57.296 56.400 -0.180 0.000 0.799 44 E CB -0.246 29.369 29.700 -0.142 0.000 0.748 44 E HN 0.374 nan 8.360 nan 0.000 0.449 45 A N 1.187 123.878 122.820 -0.215 0.000 1.903 45 A HA -0.223 4.179 4.320 0.137 0.000 0.219 45 A C 2.208 179.641 177.584 -0.252 0.000 1.191 45 A CA 1.491 53.398 52.037 -0.217 0.000 0.638 45 A CB -0.750 18.103 19.000 -0.245 0.000 0.823 45 A HN 0.172 nan 8.150 nan 0.000 0.451 46 L N -1.111 119.900 121.223 -0.353 0.000 2.179 46 L HA -0.077 4.345 4.340 0.137 0.000 0.208 46 L C 2.901 179.413 176.870 -0.597 0.000 1.096 46 L CA 1.528 56.021 54.840 -0.578 0.000 0.779 46 L CB -0.543 41.105 42.059 -0.686 0.000 0.922 46 L HN 0.618 nan 8.230 nan 0.000 0.443 47 T N -1.390 112.936 114.554 -0.380 0.000 2.904 47 T HA -0.149 4.284 4.350 0.137 0.000 0.267 47 T C 1.576 176.157 174.700 -0.198 0.000 1.059 47 T CA 1.193 63.114 62.100 -0.298 0.000 1.137 47 T CB -0.039 68.668 68.868 -0.269 0.000 0.879 47 T HN 0.353 nan 8.240 nan 0.000 0.467 48 E N -0.289 119.816 120.200 -0.158 0.000 2.058 48 E HA -0.206 4.226 4.350 0.137 0.000 0.194 48 E C 2.174 178.766 176.600 -0.015 0.000 0.997 48 E CA 1.572 57.914 56.400 -0.097 0.000 0.801 48 E CB -0.306 29.352 29.700 -0.070 0.000 0.746 48 E HN 0.636 nan 8.360 nan 0.000 0.450 49 H N -0.598 118.413 119.070 -0.099 0.000 2.389 49 H HA -0.128 4.509 4.556 0.136 0.000 0.299 49 H C 1.165 176.728 175.328 0.392 0.000 1.081 49 H CA 1.384 57.475 56.048 0.073 0.000 1.345 49 H CB 0.089 29.812 29.762 -0.064 0.000 1.393 49 H HN 0.166 nan 8.280 nan 0.000 0.520 50 Y N 0.280 120.629 120.300 0.081 0.000 2.482 50 Y HA 0.147 4.772 4.550 0.124 0.000 0.270 50 Y C 2.250 178.158 175.900 0.013 0.000 1.152 50 Y CA -0.092 58.076 58.100 0.114 0.000 1.292 50 Y CB -0.305 38.195 38.460 0.067 0.000 1.070 50 Y HN 0.176 nan 8.280 nan 0.000 0.528 51 K N 0.378 120.780 120.400 0.004 0.000 2.034 51 K HA -0.238 4.164 4.320 0.137 0.000 0.214 51 K C 0.769 177.281 176.600 -0.146 0.000 1.051 51 K CA 2.231 58.404 56.287 -0.190 0.000 0.931 51 K CB -0.268 31.972 32.500 -0.433 0.000 0.715 51 K HN 0.488 nan 8.250 nan 0.000 0.446 52 H N -2.254 116.787 119.070 -0.050 0.000 2.526 52 H HA 0.110 4.748 4.556 0.137 0.000 0.274 52 H C -0.041 174.938 175.328 -0.582 0.000 0.999 52 H CA -0.120 55.755 56.048 -0.287 0.000 1.157 52 H CB 0.346 29.929 29.762 -0.298 0.000 1.407 52 H HN 0.248 nan 8.280 nan 0.000 0.568 53 H N -0.441 118.510 119.070 -0.197 0.000 2.674 53 H HA 0.029 4.665 4.556 0.133 0.000 0.235 53 H C -1.039 174.175 175.328 -0.191 0.000 1.330 53 H CA -0.095 55.816 56.048 -0.228 0.000 1.052 53 H CB 0.357 29.913 29.762 -0.344 0.000 1.954 53 H HN 0.443 nan 8.280 nan 0.000 0.566 54 W N 1.480 122.298 121.300 -0.803 0.000 2.756 54 W HA 0.311 4.966 4.660 -0.009 0.000 0.333 54 W C -2.272 173.802 176.519 -0.742 0.000 1.025 54 W CA -0.789 56.261 57.345 -0.493 0.000 1.246 54 W CB 1.187 30.495 29.460 -0.253 0.000 1.358 54 W HN 0.030 nan 8.180 nan 0.000 0.444 55 F N 6.997 126.795 119.950 -0.253 0.000 2.810 55 F HA 0.278 4.888 4.527 0.138 0.000 0.373 55 F C -1.739 173.902 175.800 -0.265 0.000 1.174 55 F CA -2.007 55.900 58.000 -0.155 0.000 1.141 55 F CB 1.028 39.970 39.000 -0.096 0.000 1.420 55 F HN 0.035 nan 8.300 nan 0.000 0.518 56 P HA -0.184 nan 4.420 nan 0.000 0.217 56 P C 0.965 178.335 177.300 0.116 0.000 1.148 56 P CA 1.619 64.673 63.100 -0.077 0.000 0.828 56 P CB 0.318 32.068 31.700 0.083 0.000 0.783 57 E N -0.928 119.337 120.200 0.108 0.000 2.371 57 E HA -0.009 4.423 4.350 0.137 0.000 0.194 57 E C 0.293 176.921 176.600 0.047 0.000 1.012 57 E CA 0.627 57.082 56.400 0.091 0.000 0.860 57 E CB -0.044 29.700 29.700 0.074 0.000 0.811 57 E HN 0.285 nan 8.360 nan 0.000 0.502 58 K N 0.642 121.061 120.400 0.032 0.000 2.679 58 K HA 0.177 4.580 4.320 0.137 0.000 0.188 58 K C -2.356 174.226 176.600 -0.030 0.000 1.055 58 K CA -1.347 54.932 56.287 -0.013 0.000 1.006 58 K CB 1.652 34.117 32.500 -0.059 0.000 1.317 58 K HN -0.135 nan 8.250 nan 0.000 0.584 59 P HA -0.207 nan 4.420 nan 0.000 0.220 59 P C 1.303 178.549 177.300 -0.090 0.000 1.148 59 P CA 1.083 64.125 63.100 -0.097 0.000 0.803 59 P CB 0.297 31.980 31.700 -0.028 0.000 0.782 60 S N -1.154 114.510 115.700 -0.060 0.000 2.481 60 S HA -0.085 4.468 4.470 0.137 0.000 0.231 60 S C 1.054 175.633 174.600 -0.034 0.000 0.996 60 S CA 0.096 58.265 58.200 -0.052 0.000 0.942 60 S CB -0.863 62.301 63.200 -0.060 0.000 0.768 60 S HN 0.044 nan 8.310 nan 0.000 0.520 61 K N 1.184 121.555 120.400 -0.049 0.000 2.416 61 K HA 0.353 4.755 4.320 0.137 0.000 0.283 61 K C 1.101 177.742 176.600 0.069 0.000 1.037 61 K CA 0.793 57.040 56.287 -0.067 0.000 0.995 61 K CB -0.317 32.043 32.500 -0.232 0.000 0.938 61 K HN 0.424 nan 8.250 nan 0.000 0.475 62 G N 2.265 111.124 108.800 0.098 0.000 2.162 62 G HA2 -0.332 3.710 3.960 0.137 0.000 0.260 62 G HA3 -0.332 3.710 3.960 0.137 0.000 0.260 62 G C 0.817 175.816 174.900 0.165 0.000 0.976 62 G CA 0.680 45.905 45.100 0.209 0.000 0.655 62 G HN 0.663 nan 8.290 nan 0.000 0.533 63 S N -0.197 115.564 115.700 0.102 0.000 2.382 63 S HA 0.043 4.596 4.470 0.137 0.000 0.228 63 S C 2.563 177.273 174.600 0.183 0.000 1.027 63 S CA 2.051 60.318 58.200 0.110 0.000 0.991 63 S CB -0.499 62.741 63.200 0.067 0.000 0.823 63 S HN 1.424 nan 8.310 nan 0.000 0.469 64 G N -0.861 108.044 108.800 0.175 0.000 2.421 64 G HA2 -0.143 3.899 3.960 0.137 0.000 0.217 64 G HA3 -0.143 3.899 3.960 0.137 0.000 0.217 64 G C 1.256 176.261 174.900 0.176 0.000 1.143 64 G CA 0.758 45.968 45.100 0.184 0.000 0.784 64 G HN 0.645 nan 8.290 nan 0.000 0.541 65 Y N 1.309 121.638 120.300 0.049 0.000 2.242 65 Y HA 0.044 4.673 4.550 0.132 0.000 0.291 65 Y C 2.831 178.744 175.900 0.021 0.000 1.137 65 Y CA 1.474 59.574 58.100 0.000 0.000 1.181 65 Y CB 0.036 38.439 38.460 -0.095 0.000 0.989 65 Y HN 0.057 nan 8.280 nan 0.000 0.527 66 R N -0.614 119.941 120.500 0.091 0.000 2.127 66 R HA -0.005 4.417 4.340 0.137 0.000 0.217 66 R C 0.925 177.276 176.300 0.085 0.000 1.074 66 R CA 0.529 56.592 56.100 -0.063 0.000 0.991 66 R CB -0.720 29.344 30.300 -0.393 0.000 0.895 66 R HN 0.283 nan 8.270 nan 0.000 0.450 67 C N 2.147 121.503 119.300 0.093 0.000 2.378 67 C HA -0.054 4.488 4.460 0.137 0.000 0.395 67 C C 0.543 175.525 174.990 -0.012 0.000 1.476 67 C CA -0.185 58.857 59.018 0.041 0.000 1.541 67 C CB -0.946 26.834 27.740 0.066 0.000 2.524 67 C HN 0.253 nan 8.230 nan 0.000 0.595 68 I N 6.899 127.432 120.570 -0.061 0.000 2.312 68 I HA 0.421 4.673 4.170 0.137 0.000 0.290 68 I C 0.480 176.524 176.117 -0.122 0.000 1.008 68 I CA 0.196 61.461 61.300 -0.059 0.000 1.226 68 I CB 0.503 38.496 38.000 -0.011 0.000 1.371 68 I HN 0.619 nan 8.210 nan 0.000 0.468 69 R N 6.265 126.704 120.500 -0.101 0.000 2.514 69 R HA 0.716 5.138 4.340 0.137 0.000 0.301 69 R C -1.049 175.204 176.300 -0.079 0.000 0.962 69 R CA -0.602 55.437 56.100 -0.101 0.000 0.882 69 R CB 1.666 31.917 30.300 -0.082 0.000 1.143 69 R HN 0.542 nan 8.270 nan 0.000 0.452 70 I N 4.264 124.796 120.570 -0.063 0.000 2.411 70 I HA 0.244 4.496 4.170 0.137 0.000 0.284 70 I C 0.159 176.270 176.117 -0.009 0.000 1.012 70 I CA -0.374 60.903 61.300 -0.038 0.000 1.119 70 I CB 1.212 39.191 38.000 -0.034 0.000 1.261 70 I HN 0.783 nan 8.210 nan 0.000 0.448 71 N N 4.190 122.877 118.700 -0.022 0.000 2.196 71 N HA 0.159 4.981 4.740 0.137 0.000 0.115 71 N C 0.901 176.430 175.510 0.033 0.000 1.544 71 N CA -0.318 52.715 53.050 -0.029 0.000 1.134 71 N CB 0.152 38.562 38.487 -0.129 0.000 1.116 71 N HN 0.620 nan 8.380 nan 0.000 0.315 72 H N 0.108 119.208 119.070 0.050 0.000 2.547 72 H HA 0.278 4.917 4.556 0.138 0.000 0.272 72 H C 0.104 175.474 175.328 0.069 0.000 0.971 72 H CA -0.071 55.986 56.048 0.015 0.000 1.245 72 H CB -0.023 29.727 29.762 -0.020 0.000 1.440 72 H HN 0.350 nan 8.280 nan 0.000 0.540 73 K N 0.536 120.886 120.400 -0.083 0.000 2.130 73 K HA 0.353 4.756 4.320 0.137 0.000 0.268 73 K C -0.508 176.143 176.600 0.085 0.000 0.983 73 K CA -1.183 55.146 56.287 0.069 0.000 0.893 73 K CB 1.593 34.085 32.500 -0.013 0.000 1.066 73 K HN -0.037 nan 8.250 nan 0.000 0.450 74 M N 2.673 122.315 119.600 0.070 0.000 2.233 74 M HA 0.074 4.636 4.480 0.137 0.000 0.350 74 M C -0.673 175.576 176.300 -0.085 0.000 1.176 74 M CA -0.161 55.071 55.300 -0.113 0.000 1.150 74 M CB 0.501 32.937 32.600 -0.273 0.000 1.530 74 M HN 0.841 nan 8.290 nan 0.000 0.459 75 D N 6.199 126.541 120.400 -0.097 0.000 2.648 75 D HA -0.038 4.684 4.640 0.137 0.000 0.229 75 D C -1.663 174.575 176.300 -0.103 0.000 1.119 75 D CA -0.374 53.567 54.000 -0.098 0.000 0.850 75 D CB 0.897 41.638 40.800 -0.099 0.000 1.169 75 D HN 0.414 nan 8.370 nan 0.000 0.489 76 P HA -0.082 nan 4.420 nan 0.000 0.225 76 P C 1.337 178.560 177.300 -0.129 0.000 1.156 76 P CA 0.905 63.943 63.100 -0.103 0.000 0.787 76 P CB 0.168 31.811 31.700 -0.094 0.000 0.802 77 I N -0.819 119.643 120.570 -0.180 0.000 2.333 77 I HA -0.125 4.127 4.170 0.137 0.000 0.246 77 I C 2.603 178.629 176.117 -0.152 0.000 1.106 77 I CA 0.853 62.031 61.300 -0.204 0.000 1.411 77 I CB -0.559 37.258 38.000 -0.305 0.000 1.082 77 I HN -0.183 nan 8.210 nan 0.000 0.420 78 I N 0.821 121.320 120.570 -0.117 0.000 2.118 78 I HA -0.331 3.921 4.170 0.137 0.000 0.241 78 I C 2.739 178.855 176.117 -0.001 0.000 1.070 78 I CA 1.570 62.851 61.300 -0.031 0.000 1.327 78 I CB -0.423 37.569 38.000 -0.014 0.000 1.034 78 I HN 0.190 nan 8.210 nan 0.000 0.405 79 S N 0.857 116.526 115.700 -0.050 0.000 2.359 79 S HA -0.266 4.286 4.470 0.137 0.000 0.223 79 S C 1.960 176.544 174.600 -0.026 0.000 1.039 79 S CA 2.112 60.284 58.200 -0.046 0.000 1.042 79 S CB -0.532 62.633 63.200 -0.058 0.000 0.915 79 S HN 0.506 nan 8.310 nan 0.000 0.439 80 R N 1.022 121.495 120.500 -0.045 0.000 2.073 80 R HA 0.051 4.473 4.340 0.137 0.000 0.229 80 R C 2.024 178.304 176.300 -0.033 0.000 1.120 80 R CA 1.254 57.329 56.100 -0.041 0.000 0.967 80 R CB -0.951 29.314 30.300 -0.058 0.000 0.862 80 R HN 0.261 nan 8.270 nan 0.000 0.436 81 V N 2.039 121.922 119.914 -0.052 0.000 2.343 81 V HA -0.236 3.967 4.120 0.137 0.000 0.247 81 V C 2.786 178.935 176.094 0.092 0.000 1.051 81 V CA 2.039 64.306 62.300 -0.054 0.000 1.036 81 V CB -0.797 30.899 31.823 -0.211 0.000 0.654 81 V HN 0.576 nan 8.190 nan 0.000 0.451 82 A N -0.873 122.056 122.820 0.183 0.000 1.933 82 A HA -0.232 4.170 4.320 0.137 0.000 0.218 82 A C 2.515 180.141 177.584 0.070 0.000 1.175 82 A CA 2.121 54.283 52.037 0.208 0.000 0.628 82 A CB -0.811 18.254 19.000 0.108 0.000 0.814 82 A HN 0.454 nan 8.150 nan 0.000 0.444 83 S N -0.546 115.172 115.700 0.030 0.000 2.374 83 S HA -0.266 4.286 4.470 0.137 0.000 0.227 83 S C 2.078 176.684 174.600 0.010 0.000 1.037 83 S CA 1.827 60.030 58.200 0.006 0.000 1.024 83 S CB -0.371 62.826 63.200 -0.005 0.000 0.861 83 S HN 0.714 nan 8.310 nan 0.000 0.456 84 Q N -0.063 119.747 119.800 0.017 0.000 2.297 84 Q HA -0.095 4.327 4.340 0.137 0.000 0.208 84 Q C 1.655 177.668 176.000 0.021 0.000 0.981 84 Q CA 1.249 57.059 55.803 0.011 0.000 0.876 84 Q CB -0.307 28.430 28.738 -0.001 0.000 0.921 84 Q HN 0.836 nan 8.270 nan 0.000 0.446 85 I N -5.140 115.453 120.570 0.039 0.000 3.927 85 I HA 0.461 4.714 4.170 0.137 0.000 0.332 85 I C 0.670 176.784 176.117 -0.004 0.000 1.485 85 I CA 0.123 61.438 61.300 0.025 0.000 1.131 85 I CB 0.559 38.589 38.000 0.050 0.000 1.092 85 I HN 0.044 nan 8.210 nan 0.000 0.410 86 G N 2.001 110.798 108.800 -0.006 0.000 2.160 86 G HA2 -0.219 3.823 3.960 0.137 0.000 0.244 86 G HA3 -0.219 3.823 3.960 0.137 0.000 0.244 86 G C -0.210 174.672 174.900 -0.030 0.000 1.022 86 G CA 0.083 45.172 45.100 -0.017 0.000 0.741 86 G HN 0.422 nan 8.290 nan 0.000 0.508 87 L N 1.876 123.077 121.223 -0.036 0.000 2.272 87 L HA 0.541 4.963 4.340 0.137 0.000 0.289 87 L C 1.185 178.030 176.870 -0.041 0.000 1.032 87 L CA -0.334 54.472 54.840 -0.056 0.000 0.810 87 L CB 1.602 43.601 42.059 -0.100 0.000 1.205 87 L HN 0.420 nan 8.230 nan 0.000 0.422 88 S N 1.938 117.618 115.700 -0.034 0.000 2.614 88 S HA 0.181 4.733 4.470 0.137 0.000 0.265 88 S C 0.725 175.311 174.600 -0.024 0.000 1.303 88 S CA -0.574 57.614 58.200 -0.019 0.000 1.000 88 S CB 1.523 64.720 63.200 -0.006 0.000 0.935 88 S HN 0.688 nan 8.310 nan 0.000 0.551 89 Q N 0.745 120.540 119.800 -0.007 0.000 2.061 89 Q HA -0.063 4.360 4.340 0.137 0.000 0.204 89 Q C -0.723 175.320 176.000 0.072 0.000 0.984 89 Q CA 1.736 57.529 55.803 -0.016 0.000 0.846 89 Q CB -1.524 27.232 28.738 0.030 0.000 0.902 89 Q HN 0.652 nan 8.270 nan 0.000 0.421 90 P HA -0.201 nan 4.420 nan 0.000 0.216 90 P C 0.905 178.256 177.300 0.085 0.000 1.153 90 P CA 1.447 64.638 63.100 0.150 0.000 0.858 90 P CB -0.035 31.706 31.700 0.069 0.000 0.789 91 Q N -0.909 118.902 119.800 0.019 0.000 2.084 91 Q HA -0.133 4.289 4.340 0.137 0.000 0.202 91 Q C 2.237 178.208 176.000 -0.047 0.000 0.978 91 Q CA 1.158 56.951 55.803 -0.018 0.000 0.844 91 Q CB -0.757 27.956 28.738 -0.042 0.000 0.898 91 Q HN 0.268 nan 8.270 nan 0.000 0.426 92 L N -0.401 120.770 121.223 -0.086 0.000 2.012 92 L HA -0.259 4.163 4.340 0.137 0.000 0.210 92 L C 2.203 178.990 176.870 -0.139 0.000 1.073 92 L CA 1.593 56.339 54.840 -0.156 0.000 0.748 92 L CB -0.519 41.406 42.059 -0.223 0.000 0.891 92 L HN 0.336 nan 8.230 nan 0.000 0.431 93 H N -0.825 118.217 119.070 -0.047 0.000 2.319 93 H HA -0.246 4.393 4.556 0.138 0.000 0.297 93 H C 2.467 177.772 175.328 -0.039 0.000 1.097 93 H CA 1.920 57.947 56.048 -0.035 0.000 1.285 93 H CB 0.054 29.805 29.762 -0.019 0.000 1.368 93 H HN 0.383 nan 8.280 nan 0.000 0.495 94 Q N -0.084 119.761 119.800 0.076 0.000 2.046 94 Q HA -0.095 4.327 4.340 0.137 0.000 0.200 94 Q C 2.341 178.330 176.000 -0.019 0.000 0.975 94 Q CA 1.209 57.025 55.803 0.022 0.000 0.836 94 Q CB 0.081 28.823 28.738 0.006 0.000 0.896 94 Q HN 0.462 nan 8.270 nan 0.000 0.428 95 L N 0.091 121.281 121.223 -0.054 0.000 2.109 95 L HA -0.014 4.408 4.340 0.137 0.000 0.207 95 L C 0.852 177.655 176.870 -0.110 0.000 1.086 95 L CA 0.347 55.132 54.840 -0.092 0.000 0.760 95 L CB -0.081 41.899 42.059 -0.132 0.000 0.910 95 L HN 0.115 nan 8.230 nan 0.000 0.437 96 L N -0.379 120.776 121.223 -0.114 0.000 2.379 96 L HA 0.325 4.747 4.340 0.137 0.000 0.269 96 L C -2.083 174.747 176.870 -0.067 0.000 1.084 96 L CA -2.146 52.616 54.840 -0.129 0.000 0.802 96 L CB 0.326 42.292 42.059 -0.154 0.000 1.175 96 L HN -0.232 nan 8.230 nan 0.000 0.448 97 P HA 0.034 nan 4.420 nan 0.000 0.267 97 P C -0.611 176.702 177.300 0.023 0.000 1.200 97 P CA -0.020 63.080 63.100 0.000 0.000 0.772 97 P CB 0.550 32.270 31.700 0.032 0.000 0.855 98 S N 1.540 117.266 115.700 0.043 0.000 2.579 98 S HA 0.029 4.581 4.470 0.137 0.000 0.275 98 S C 0.096 174.729 174.600 0.055 0.000 1.345 98 S CA -0.279 57.956 58.200 0.058 0.000 1.031 98 S CB -0.424 62.809 63.200 0.054 0.000 0.892 98 S HN 0.511 nan 8.310 nan 0.000 0.529 99 E N -0.570 119.661 120.200 0.053 0.000 2.228 99 E HA -0.245 4.187 4.350 0.137 0.000 0.213 99 E C -0.810 175.814 176.600 0.040 0.000 1.282 99 E CA -0.018 56.408 56.400 0.044 0.000 0.707 99 E CB -1.502 28.230 29.700 0.054 0.000 1.150 99 E HN 0.302 nan 8.360 nan 0.000 0.362 100 L N 0.745 121.982 121.223 0.023 0.000 2.292 100 L HA 0.369 4.791 4.340 0.137 0.000 0.284 100 L C -0.243 176.586 176.870 -0.068 0.000 1.065 100 L CA 0.383 55.237 54.840 0.022 0.000 0.806 100 L CB 1.612 43.694 42.059 0.038 0.000 1.175 100 L HN 0.068 nan 8.230 nan 0.000 0.431 101 T N 6.419 120.877 114.554 -0.160 0.000 2.812 101 T HA 0.488 4.920 4.350 0.137 0.000 0.282 101 T C -0.639 173.673 174.700 -0.647 0.000 0.990 101 T CA -0.349 61.466 62.100 -0.476 0.000 0.960 101 T CB 1.181 69.658 68.868 -0.653 0.000 0.948 101 T HN 0.574 nan 8.240 nan 0.000 0.438 102 L N 3.800 124.675 121.223 -0.580 0.000 2.377 102 L HA 0.446 4.868 4.340 0.137 0.000 0.270 102 L C -1.082 175.594 176.870 -0.322 0.000 0.991 102 L CA -0.746 53.918 54.840 -0.292 0.000 0.851 102 L CB 0.814 42.858 42.059 -0.025 0.000 1.218 102 L HN 0.630 nan 8.230 nan 0.000 0.420 103 W N 5.449 126.824 121.300 0.124 0.000 2.331 103 W HA 0.387 5.124 4.660 0.128 0.000 0.306 103 W C -0.553 176.036 176.519 0.116 0.000 1.162 103 W CA -0.591 56.812 57.345 0.096 0.000 1.232 103 W CB 1.606 31.104 29.460 0.064 0.000 1.235 103 W HN 0.140 nan 8.180 nan 0.000 0.479 104 V N 4.765 124.856 119.914 0.295 0.000 2.266 104 V HA 0.163 4.366 4.120 0.137 0.000 0.271 104 V C -0.231 176.002 176.094 0.231 0.000 1.032 104 V CA -0.541 61.933 62.300 0.290 0.000 0.806 104 V CB 0.594 32.652 31.823 0.391 0.000 1.052 104 V HN 0.365 nan 8.190 nan 0.000 0.449 105 D N 4.543 125.038 120.400 0.158 0.000 2.374 105 D HA 0.479 5.201 4.640 0.137 0.000 0.239 105 D C -2.830 173.336 176.300 -0.222 0.000 0.991 105 D CA -1.926 52.014 54.000 -0.098 0.000 0.960 105 D CB 2.016 42.786 40.800 -0.049 0.000 1.284 105 D HN 0.147 nan 8.370 nan 0.000 0.512 106 P HA -0.021 nan 4.420 nan 0.000 0.261 106 P C -0.366 176.826 177.300 -0.180 0.000 1.183 106 P CA 0.635 63.353 63.100 -0.637 0.000 0.761 106 P CB -0.104 31.083 31.700 -0.854 0.000 0.785 107 Y N -0.544 119.885 120.300 0.216 0.000 4.897 107 Y HA -0.268 4.441 4.550 0.265 0.000 0.263 107 Y C 0.608 176.677 175.900 0.282 0.000 0.945 107 Y CA 0.950 59.209 58.100 0.265 0.000 1.858 107 Y CB -1.340 37.188 38.460 0.113 0.000 1.296 107 Y HN 0.395 nan 8.280 nan 0.000 0.490 108 E N 0.784 121.203 120.200 0.366 0.000 2.294 108 E HA 0.553 4.985 4.350 0.137 0.000 0.272 108 E C -1.507 175.273 176.600 0.300 0.000 0.896 108 E CA -0.525 56.065 56.400 0.317 0.000 0.802 108 E CB 1.815 31.624 29.700 0.181 0.000 1.267 108 E HN -0.010 nan 8.360 nan 0.000 0.406 109 V N 3.151 123.276 119.914 0.351 0.000 2.398 109 V HA 0.547 4.749 4.120 0.137 0.000 0.286 109 V C -0.036 176.212 176.094 0.257 0.000 1.026 109 V CA -0.409 62.059 62.300 0.280 0.000 0.868 109 V CB 1.277 33.239 31.823 0.231 0.000 0.982 109 V HN 0.720 nan 8.190 nan 0.000 0.443 110 S N 4.077 119.957 115.700 0.299 0.000 2.651 110 S HA 0.939 5.491 4.470 0.137 0.000 0.279 110 S C -1.158 173.682 174.600 0.401 0.000 1.148 110 S CA -0.831 57.544 58.200 0.292 0.000 0.837 110 S CB 2.299 65.649 63.200 0.249 0.000 1.138 110 S HN 1.030 nan 8.310 nan 0.000 0.478 111 Y N -1.159 119.228 120.300 0.145 0.000 2.638 111 Y HA 0.812 5.441 4.550 0.132 0.000 0.335 111 Y C -0.997 174.968 175.900 0.109 0.000 1.155 111 Y CA -1.204 56.892 58.100 -0.007 0.000 1.046 111 Y CB 1.348 39.667 38.460 -0.235 0.000 1.303 111 Y HN 0.985 nan 8.280 nan 0.000 0.460 112 R N 2.692 123.270 120.500 0.130 0.000 2.575 112 R HA 0.647 5.069 4.340 0.137 0.000 0.293 112 R C -1.952 174.470 176.300 0.203 0.000 0.983 112 R CA -0.773 55.411 56.100 0.140 0.000 0.887 112 R CB 1.493 31.924 30.300 0.218 0.000 1.184 112 R HN 0.916 nan 8.270 nan 0.000 0.445 113 I N 4.188 124.899 120.570 0.235 0.000 2.312 113 I HA 0.375 4.627 4.170 0.137 0.000 0.291 113 I C 0.503 176.693 176.117 0.122 0.000 1.031 113 I CA 0.304 61.721 61.300 0.194 0.000 1.293 113 I CB 1.518 39.655 38.000 0.228 0.000 1.403 113 I HN 0.926 nan 8.210 nan 0.000 0.484 114 G N 4.402 113.259 108.800 0.095 0.000 2.862 114 G HA2 -0.181 3.861 3.960 0.137 0.000 0.686 114 G HA3 -0.181 3.861 3.960 0.137 0.000 0.686 114 G C 0.313 175.261 174.900 0.081 0.000 1.134 114 G CA -0.580 44.566 45.100 0.078 0.000 0.791 114 G HN 0.763 nan 8.290 nan 0.000 0.592 115 E N 0.383 120.627 120.200 0.073 0.000 2.236 115 E HA -0.209 4.223 4.350 0.137 0.000 0.205 115 E C 1.076 177.724 176.600 0.079 0.000 1.028 115 E CA 1.790 58.237 56.400 0.078 0.000 0.827 115 E CB 0.071 29.810 29.700 0.065 0.000 0.735 115 E HN 0.550 nan 8.360 nan 0.000 0.470 116 D N -0.842 119.598 120.400 0.067 0.000 2.513 116 D HA 0.127 4.849 4.640 0.137 0.000 0.222 116 D C 0.377 176.710 176.300 0.055 0.000 1.210 116 D CA 0.068 54.103 54.000 0.057 0.000 0.825 116 D CB 0.524 41.351 40.800 0.045 0.000 1.037 116 D HN 0.042 nan 8.370 nan 0.000 0.506 117 G N 0.721 109.561 108.800 0.067 0.000 2.634 117 G HA2 0.303 4.345 3.960 0.137 0.000 0.255 117 G HA3 0.303 4.345 3.960 0.137 0.000 0.255 117 G C 0.458 175.387 174.900 0.047 0.000 1.205 117 G CA -0.314 44.823 45.100 0.061 0.000 0.884 117 G HN 0.101 nan 8.290 nan 0.000 0.549 118 S N -0.146 115.567 115.700 0.022 0.000 2.572 118 S HA 0.257 4.809 4.470 0.137 0.000 0.279 118 S C 0.391 174.965 174.600 -0.043 0.000 1.341 118 S CA -0.711 57.483 58.200 -0.010 0.000 1.043 118 S CB 0.956 64.140 63.200 -0.027 0.000 0.887 118 S HN 0.365 nan 8.310 nan 0.000 0.516 119 I N 2.078 122.626 120.570 -0.038 0.000 2.436 119 I HA 0.142 4.394 4.170 0.137 0.000 0.289 119 I C 0.158 176.168 176.117 -0.179 0.000 1.083 119 I CA -0.643 60.624 61.300 -0.055 0.000 1.372 119 I CB -1.052 36.929 38.000 -0.032 0.000 1.408 119 I HN 0.695 nan 8.210 nan 0.000 0.516 120 C N 6.390 125.441 119.300 -0.416 0.000 2.376 120 C HA 0.595 5.137 4.460 0.137 0.000 0.335 120 C C 0.603 175.422 174.990 -0.285 0.000 1.229 120 C CA -0.838 57.919 59.018 -0.435 0.000 1.867 120 C CB 1.546 28.849 27.740 -0.729 0.000 2.319 120 C HN 0.511 nan 8.230 nan 0.000 0.515 121 V N 3.802 123.654 119.914 -0.102 0.000 2.432 121 V HA 0.170 4.372 4.120 0.137 0.000 0.275 121 V C 0.746 176.882 176.094 0.070 0.000 1.043 121 V CA 0.117 62.423 62.300 0.010 0.000 0.925 121 V CB 1.154 32.989 31.823 0.019 0.000 0.985 121 V HN 0.839 nan 8.190 nan 0.000 0.466 122 L N 4.417 125.725 121.223 0.143 0.000 2.202 122 L HA 0.213 4.635 4.340 0.137 0.000 0.205 122 L C 0.208 177.213 176.870 0.225 0.000 1.083 122 L CA 0.957 55.900 54.840 0.172 0.000 0.790 122 L CB 0.106 42.249 42.059 0.140 0.000 0.942 122 L HN 0.664 nan 8.230 nan 0.000 0.452 123 Y N 0.875 121.229 120.300 0.090 0.000 2.441 123 Y HA 0.367 4.945 4.550 0.048 0.000 0.334 123 Y C -1.131 174.829 175.900 0.100 0.000 1.061 123 Y CA -1.068 57.090 58.100 0.098 0.000 1.032 123 Y CB 1.296 39.825 38.460 0.114 0.000 1.266 123 Y HN 0.080 nan 8.280 nan 0.000 0.441 124 E N 4.149 124.162 120.200 -0.311 0.000 2.308 124 E HA 0.589 5.022 4.350 0.137 0.000 0.275 124 E C -1.893 174.446 176.600 -0.436 0.000 0.890 124 E CA -0.995 55.264 56.400 -0.236 0.000 0.754 124 E CB 2.774 32.438 29.700 -0.060 0.000 1.207 124 E HN 0.460 nan 8.360 nan 0.000 0.426 125 E N 1.446 121.512 120.200 -0.222 0.000 2.366 125 E HA 0.574 5.006 4.350 0.137 0.000 0.278 125 E C -1.706 174.916 176.600 0.037 0.000 0.923 125 E CA -0.609 55.729 56.400 -0.104 0.000 0.761 125 E CB 2.183 31.849 29.700 -0.056 0.000 1.231 125 E HN 0.712 nan 8.360 nan 0.000 0.443 126 A N 4.015 126.817 122.820 -0.030 0.000 2.401 126 A HA 0.611 5.014 4.320 0.137 0.000 0.259 126 A C -2.048 175.420 177.584 -0.193 0.000 1.103 126 A CA -0.921 51.041 52.037 -0.125 0.000 0.789 126 A CB -0.403 18.544 19.000 -0.089 0.000 1.035 126 A HN 0.537 nan 8.150 nan 0.000 0.491 127 P HA 0.000 nan 4.420 nan 0.000 0.216 127 P CA 0.000 62.763 63.100 -0.562 0.000 0.800 127 P CB 0.000 31.244 31.700 -0.759 0.000 0.726