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 3d01_1_D DATA FIRST_RESID 3 DATA SEQUENCE ENLYFQGXSD VIEGRLKELG FTLPVXXXXX ANYVPFTISG NLLYVSGQLP DATA SEQUENCE XESGKIAVTG LVGRDVDVAS AQRAAELCAV NILAQVKAAL NGDLSKIRRV DATA SEQUENCE IKLNGFVASV PEFVEQHLVI NGASNLIATV LGEPGRHARA AVGXASLPFN DATA SEQUENCE ASVEIDAIVE I 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 3 E HA 0.000 nan 4.350 nan 0.000 0.291 3 E C 0.000 176.810 176.600 0.351 0.000 1.382 3 E CA 0.000 56.544 56.400 0.239 0.000 0.976 3 E CB 0.000 29.791 29.700 0.152 0.000 0.812 4 N N 1.076 119.893 118.700 0.195 0.000 2.166 4 N HA -0.125 4.615 4.740 0.000 0.000 0.186 4 N C 1.882 177.505 175.510 0.189 0.000 1.019 4 N CA 1.355 54.502 53.050 0.162 0.000 0.856 4 N CB -0.031 38.500 38.487 0.074 0.000 0.993 4 N HN 0.211 nan 8.380 nan 0.000 0.426 5 L N -0.472 120.850 121.223 0.166 0.000 2.109 5 L HA 0.012 4.352 4.340 0.000 0.000 0.207 5 L C 1.877 178.833 176.870 0.142 0.000 1.086 5 L CA 1.381 56.297 54.840 0.127 0.000 0.760 5 L CB -1.127 40.991 42.059 0.098 0.000 0.910 5 L HN 0.263 nan 8.230 nan 0.000 0.437 6 Y N -0.775 119.575 120.300 0.083 0.000 2.128 6 Y HA -0.304 4.246 4.550 0.000 0.000 0.284 6 Y C 2.177 178.058 175.900 -0.032 0.000 1.154 6 Y CA 2.049 60.157 58.100 0.014 0.000 1.149 6 Y CB -0.502 37.956 38.460 -0.002 0.000 0.976 6 Y HN 0.191 nan 8.280 nan 0.000 0.505 7 F N 0.451 120.445 119.950 0.073 0.000 2.146 7 F HA -0.235 4.292 4.527 0.000 0.000 0.298 7 F C 2.795 178.551 175.800 -0.072 0.000 1.096 7 F CA 1.958 59.950 58.000 -0.014 0.000 1.275 7 F CB -0.745 38.292 39.000 0.061 0.000 1.008 7 F HN 0.119 nan 8.300 nan 0.000 0.480 8 Q N 0.731 120.614 119.800 0.138 0.000 2.096 8 Q HA -0.082 4.258 4.340 0.000 0.000 0.204 8 Q C 1.586 177.566 176.000 -0.033 0.000 0.982 8 Q CA 1.128 56.960 55.803 0.048 0.000 0.850 8 Q CB -0.635 28.133 28.738 0.051 0.000 0.901 8 Q HN 0.373 nan 8.270 nan 0.000 0.422 12 D N 2.279 122.649 120.400 -0.050 0.000 2.123 12 D HA -0.058 4.582 4.640 0.000 0.000 0.196 12 D C 1.913 178.187 176.300 -0.043 0.000 0.992 12 D CA 1.353 55.329 54.000 -0.040 0.000 0.833 12 D CB -0.305 40.471 40.800 -0.041 0.000 0.954 12 D HN 0.273 nan 8.370 nan 0.000 0.455 13 V N 0.900 120.775 119.914 -0.064 0.000 2.358 13 V HA -0.203 3.917 4.120 0.000 0.000 0.246 13 V C 2.492 178.561 176.094 -0.042 0.000 1.047 13 V CA 1.038 63.303 62.300 -0.058 0.000 1.035 13 V CB -0.313 31.460 31.823 -0.084 0.000 0.658 13 V HN 0.173 nan 8.190 nan 0.000 0.452 14 I N -0.159 120.383 120.570 -0.046 0.000 2.099 14 I HA -0.259 3.911 4.170 0.000 0.000 0.239 14 I C 2.583 178.690 176.117 -0.016 0.000 1.066 14 I CA 1.821 63.102 61.300 -0.032 0.000 1.324 14 I CB -0.462 37.517 38.000 -0.035 0.000 1.037 14 I HN 0.350 nan 8.210 nan 0.000 0.401 15 E N 0.607 120.798 120.200 -0.014 0.000 2.153 15 E HA -0.164 4.186 4.350 0.000 0.000 0.194 15 E C 2.270 178.874 176.600 0.007 0.000 0.988 15 E CA 1.135 57.535 56.400 -0.001 0.000 0.811 15 E CB -0.296 29.403 29.700 -0.002 0.000 0.746 15 E HN 0.637 nan 8.360 nan 0.000 0.466 16 G N 1.264 110.062 108.800 -0.003 0.000 2.402 16 G HA2 -0.250 3.710 3.960 0.000 0.000 0.216 16 G HA3 -0.250 3.710 3.960 0.000 0.000 0.216 16 G C 1.576 176.481 174.900 0.008 0.000 1.162 16 G CA 0.270 45.370 45.100 0.000 0.000 0.777 16 G HN 0.109 nan 8.290 nan 0.000 0.539 17 R N -0.715 119.788 120.500 0.005 0.000 2.120 17 R HA 0.025 4.365 4.340 0.000 0.000 0.234 17 R C 2.389 178.713 176.300 0.039 0.000 1.123 17 R CA 0.840 56.949 56.100 0.014 0.000 0.975 17 R CB -0.394 29.909 30.300 0.005 0.000 0.866 17 R HN 0.340 nan 8.270 nan 0.000 0.446 18 L N 1.542 122.792 121.223 0.046 0.000 2.056 18 L HA -0.131 4.209 4.340 0.000 0.000 0.207 18 L C 1.692 178.640 176.870 0.130 0.000 1.078 18 L CA 1.812 56.708 54.840 0.093 0.000 0.749 18 L CB -0.243 41.857 42.059 0.067 0.000 0.901 18 L HN -0.036 nan 8.230 nan 0.000 0.433 19 K N -0.397 120.047 120.400 0.075 0.000 2.063 19 K HA -0.206 4.114 4.320 0.000 0.000 0.208 19 K C 1.909 178.524 176.600 0.026 0.000 1.048 19 K CA 1.854 58.170 56.287 0.048 0.000 0.928 19 K CB -0.201 32.313 32.500 0.023 0.000 0.713 19 K HN 0.477 nan 8.250 nan 0.000 0.442 20 E N 0.716 120.932 120.200 0.027 0.000 2.204 20 E HA -0.149 4.201 4.350 0.000 0.000 0.195 20 E C 1.778 178.391 176.600 0.023 0.000 0.990 20 E CA 0.738 57.147 56.400 0.015 0.000 0.821 20 E CB -0.030 29.679 29.700 0.015 0.000 0.750 20 E HN 0.278 nan 8.360 nan 0.000 0.477 21 L N -0.809 120.457 121.223 0.071 0.000 2.492 21 L HA 0.070 4.410 4.340 0.000 0.000 0.223 21 L C 1.442 178.308 176.870 -0.006 0.000 1.132 21 L CA 0.582 55.488 54.840 0.110 0.000 0.850 21 L CB 0.147 42.353 42.059 0.246 0.000 0.966 21 L HN 0.338 nan 8.230 nan 0.000 0.454 22 G N -0.738 108.006 108.800 -0.093 0.000 2.175 22 G HA2 -0.222 3.738 3.960 0.000 0.000 0.182 22 G HA3 -0.222 3.738 3.960 0.000 0.000 0.182 22 G C -0.108 174.479 174.900 -0.522 0.000 1.003 22 G CA -0.681 44.213 45.100 -0.343 0.000 0.666 22 G HN 0.138 nan 8.290 nan 0.000 0.506 23 F N 1.312 121.258 119.950 -0.008 0.000 2.495 23 F HA 0.679 5.206 4.527 0.000 0.000 0.327 23 F C 0.582 176.376 175.800 -0.009 0.000 1.103 23 F CA -0.727 57.268 58.000 -0.008 0.000 0.949 23 F CB 2.244 41.239 39.000 -0.009 0.000 1.142 23 F HN -0.069 nan 8.300 nan 0.000 0.457 24 T N 3.856 118.508 114.554 0.163 0.000 2.875 24 T HA 0.463 4.813 4.350 0.000 0.000 0.284 24 T C 0.003 174.761 174.700 0.097 0.000 0.995 24 T CA -0.654 61.505 62.100 0.098 0.000 1.060 24 T CB 0.864 69.763 68.868 0.052 0.000 0.967 24 T HN 0.334 nan 8.240 nan 0.000 0.476 25 L N 5.416 126.674 121.223 0.058 0.000 2.455 25 L HA 0.233 4.573 4.340 0.000 0.000 0.272 25 L C -1.330 175.559 176.870 0.031 0.000 1.174 25 L CA -1.464 53.397 54.840 0.035 0.000 0.869 25 L CB 0.043 42.111 42.059 0.015 0.000 1.130 25 L HN 0.448 nan 8.230 nan 0.000 0.474 26 P HA 0.106 nan 4.420 nan 0.000 0.276 26 P C -0.040 177.270 177.300 0.017 0.000 1.261 26 P CA -0.456 62.658 63.100 0.022 0.000 0.800 26 P CB 1.101 32.813 31.700 0.020 0.000 1.066 34 N N -1.042 117.643 118.700 -0.025 0.000 2.494 34 N HA 0.121 4.861 4.740 0.000 0.000 0.182 34 N C -0.086 175.501 175.510 0.127 0.000 1.076 34 N CA 1.261 54.341 53.050 0.051 0.000 0.908 34 N CB -0.129 38.409 38.487 0.085 0.000 0.967 34 N HN 0.605 nan 8.380 nan 0.000 0.449 35 Y N -1.072 119.215 120.300 -0.021 0.000 2.509 35 Y HA 0.666 5.216 4.550 0.000 0.000 0.341 35 Y C -0.232 175.643 175.900 -0.042 0.000 1.038 35 Y CA -1.676 56.410 58.100 -0.025 0.000 1.089 35 Y CB 0.750 39.206 38.460 -0.006 0.000 1.241 35 Y HN -0.313 nan 8.280 nan 0.000 0.468 36 V N -0.677 119.223 119.914 -0.023 0.000 2.919 36 V HA 0.544 4.664 4.120 0.000 0.000 0.316 36 V C -2.167 173.875 176.094 -0.087 0.000 1.077 36 V CA -2.467 59.737 62.300 -0.161 0.000 0.977 36 V CB 1.684 33.379 31.823 -0.212 0.000 1.039 36 V HN 0.744 nan 8.190 nan 0.000 0.441 37 P HA 0.064 nan 4.420 nan 0.000 0.222 37 P C -0.167 177.229 177.300 0.160 0.000 1.147 37 P CA 1.278 64.386 63.100 0.013 0.000 0.790 37 P CB -0.199 31.530 31.700 0.049 0.000 0.780 38 F N -2.785 117.207 119.950 0.071 0.000 2.719 38 F HA 0.656 5.183 4.527 0.000 0.000 0.309 38 F C -1.012 174.839 175.800 0.084 0.000 1.138 38 F CA -1.206 56.848 58.000 0.089 0.000 0.943 38 F CB 0.636 39.678 39.000 0.070 0.000 1.304 38 F HN -0.263 nan 8.300 nan 0.000 0.445 39 T N -0.489 114.269 114.554 0.340 0.000 2.906 39 T HA 0.846 5.196 4.350 0.000 0.000 0.295 39 T C -1.149 173.734 174.700 0.305 0.000 1.075 39 T CA -0.756 61.487 62.100 0.238 0.000 1.005 39 T CB 2.082 71.009 68.868 0.098 0.000 1.136 39 T HN 0.790 nan 8.240 nan 0.000 0.498 40 I N 1.559 122.263 120.570 0.223 0.000 2.465 40 I HA 0.576 4.746 4.170 0.000 0.000 0.291 40 I C -0.240 175.956 176.117 0.132 0.000 1.014 40 I CA -0.791 60.623 61.300 0.190 0.000 1.093 40 I CB 2.182 40.273 38.000 0.153 0.000 1.267 40 I HN 0.725 nan 8.210 nan 0.000 0.431 41 S N 4.211 119.999 115.700 0.146 0.000 2.756 41 S HA 0.707 5.177 4.470 0.000 0.000 0.303 41 S C 0.297 174.957 174.600 0.099 0.000 1.135 41 S CA 0.321 58.580 58.200 0.099 0.000 1.066 41 S CB 0.881 64.124 63.200 0.072 0.000 1.008 41 S HN 1.120 nan 8.310 nan 0.000 0.482 42 G N 5.215 114.056 108.800 0.068 0.000 2.596 42 G HA2 -0.357 3.603 3.960 0.000 0.000 0.304 42 G HA3 -0.357 3.603 3.960 0.000 0.000 0.304 42 G C 0.341 175.276 174.900 0.057 0.000 1.189 42 G CA 0.673 45.807 45.100 0.057 0.000 0.986 42 G HN 1.263 nan 8.290 nan 0.000 0.548 43 N N 0.925 119.658 118.700 0.054 0.000 2.273 43 N HA 0.329 5.069 4.740 0.000 0.000 0.231 43 N C 0.219 175.757 175.510 0.047 0.000 1.134 43 N CA 0.058 53.134 53.050 0.044 0.000 0.856 43 N CB 0.030 38.536 38.487 0.032 0.000 1.068 43 N HN 0.617 nan 8.380 nan 0.000 0.510 44 L N 0.760 122.031 121.223 0.080 0.000 2.307 44 L HA 0.460 4.800 4.340 0.000 0.000 0.284 44 L C -0.826 176.124 176.870 0.135 0.000 1.023 44 L CA -1.224 53.663 54.840 0.079 0.000 0.810 44 L CB 1.830 43.961 42.059 0.119 0.000 1.231 44 L HN 0.039 nan 8.230 nan 0.000 0.423 45 L N 3.939 125.192 121.223 0.050 0.000 2.287 45 L HA 0.415 4.755 4.340 0.000 0.000 0.287 45 L C -1.250 175.641 176.870 0.036 0.000 1.022 45 L CA 0.052 54.946 54.840 0.091 0.000 0.814 45 L CB 0.825 42.882 42.059 -0.004 0.000 1.217 45 L HN 0.273 nan 8.230 nan 0.000 0.420 46 Y N 4.499 124.854 120.300 0.092 0.000 2.353 46 Y HA 0.523 5.073 4.550 0.000 0.000 0.340 46 Y C -0.053 175.932 175.900 0.142 0.000 0.972 46 Y CA -0.538 57.620 58.100 0.097 0.000 1.157 46 Y CB 1.571 40.087 38.460 0.093 0.000 1.157 46 Y HN 0.327 nan 8.280 nan 0.000 0.495 47 V N 3.562 123.591 119.914 0.191 0.000 2.427 47 V HA 0.263 4.383 4.120 0.000 0.000 0.286 47 V C 0.177 176.389 176.094 0.196 0.000 1.034 47 V CA -0.848 61.573 62.300 0.201 0.000 0.893 47 V CB 1.562 33.445 31.823 0.100 0.000 0.982 47 V HN 0.781 nan 8.190 nan 0.000 0.452 48 S N 2.766 118.596 115.700 0.216 0.000 2.576 48 S HA 0.265 4.735 4.470 0.000 0.000 0.272 48 S C 0.859 175.564 174.600 0.175 0.000 1.352 48 S CA 0.062 58.382 58.200 0.200 0.000 1.021 48 S CB 0.747 64.079 63.200 0.219 0.000 0.887 48 S HN 1.131 nan 8.310 nan 0.000 0.542 49 G N 1.997 110.907 108.800 0.184 0.000 2.225 49 G HA2 0.184 4.144 3.960 0.000 0.000 0.245 49 G HA3 0.184 4.144 3.960 0.000 0.000 0.245 49 G C -0.355 174.641 174.900 0.159 0.000 1.249 49 G CA -0.268 44.947 45.100 0.192 0.000 0.919 49 G HN 0.470 nan 8.290 nan 0.000 0.486 50 Q N 1.114 120.989 119.800 0.125 0.000 2.274 50 Q HA 0.492 4.832 4.340 0.000 0.000 0.260 50 Q C 0.188 176.240 176.000 0.086 0.000 0.974 50 Q CA -0.488 55.370 55.803 0.091 0.000 0.876 50 Q CB 2.407 31.175 28.738 0.051 0.000 1.297 50 Q HN 0.474 nan 8.270 nan 0.000 0.446 51 L N 2.748 124.014 121.223 0.072 0.000 2.365 51 L HA 0.593 4.933 4.340 0.000 0.000 0.267 51 L C -1.968 174.920 176.870 0.030 0.000 1.033 51 L CA -1.988 52.892 54.840 0.066 0.000 0.802 51 L CB 1.132 43.234 42.059 0.072 0.000 1.267 51 L HN 0.384 nan 8.230 nan 0.000 0.457 55 S N 2.325 118.034 115.700 0.016 0.000 3.641 55 S HA -0.234 4.236 4.470 0.000 0.000 0.346 55 S C 0.946 175.542 174.600 -0.007 0.000 1.074 55 S CA 1.578 59.781 58.200 0.005 0.000 1.026 55 S CB -1.548 61.654 63.200 0.005 0.000 0.908 55 S HN 1.393 nan 8.310 nan 0.000 0.479 56 G N -0.436 108.356 108.800 -0.014 0.000 2.162 56 G HA2 -0.327 3.633 3.960 0.000 0.000 0.260 56 G HA3 -0.327 3.633 3.960 0.000 0.000 0.260 56 G C -0.195 174.677 174.900 -0.048 0.000 0.976 56 G CA 0.957 46.039 45.100 -0.031 0.000 0.655 56 G HN 0.732 nan 8.290 nan 0.000 0.533 57 K N -0.334 120.043 120.400 -0.038 0.000 2.395 57 K HA 0.670 4.990 4.320 0.000 0.000 0.247 57 K C 0.248 176.824 176.600 -0.040 0.000 0.973 57 K CA -1.288 54.972 56.287 -0.045 0.000 0.828 57 K CB 1.706 34.194 32.500 -0.021 0.000 1.272 57 K HN -0.015 nan 8.250 nan 0.000 0.439 58 I N 2.718 123.260 120.570 -0.046 0.000 2.494 58 I HA -0.027 4.143 4.170 0.000 0.000 0.289 58 I C 1.165 177.287 176.117 0.008 0.000 1.106 58 I CA 0.475 61.766 61.300 -0.016 0.000 1.369 58 I CB 0.224 38.229 38.000 0.009 0.000 1.410 58 I HN 0.887 nan 8.210 nan 0.000 0.523 59 A N 6.922 129.751 122.820 0.016 0.000 2.067 59 A HA 0.155 4.475 4.320 0.000 0.000 0.217 59 A C 0.841 178.439 177.584 0.024 0.000 1.156 59 A CA 0.618 52.669 52.037 0.023 0.000 0.683 59 A CB 0.279 19.300 19.000 0.036 0.000 0.808 59 A HN 0.472 nan 8.150 nan 0.000 0.455 60 V N 1.091 121.021 119.914 0.026 0.000 2.524 60 V HA 0.467 4.587 4.120 0.000 0.000 0.297 60 V C -0.361 175.747 176.094 0.023 0.000 1.035 60 V CA -0.100 62.212 62.300 0.020 0.000 0.867 60 V CB 1.468 33.302 31.823 0.018 0.000 1.004 60 V HN 0.456 nan 8.190 nan 0.000 0.426 61 T N 0.792 115.357 114.554 0.018 0.000 2.916 61 T HA 0.965 5.315 4.350 0.000 0.000 0.292 61 T C 0.120 174.823 174.700 0.006 0.000 1.055 61 T CA -0.112 62.002 62.100 0.023 0.000 1.009 61 T CB 1.988 70.878 68.868 0.036 0.000 1.118 61 T HN 2.048 nan 8.240 nan 0.000 0.497 62 G N 0.524 109.328 108.800 0.007 0.000 2.655 62 G HA2 0.034 3.994 3.960 0.000 0.000 0.680 62 G HA3 0.034 3.994 3.960 0.000 0.000 0.680 62 G C -1.077 173.807 174.900 -0.027 0.000 1.302 62 G CA -0.755 44.340 45.100 -0.008 0.000 0.872 62 G HN 0.999 nan 8.290 nan 0.000 0.540 63 L N 0.225 121.426 121.223 -0.038 0.000 2.305 63 L HA 0.440 4.780 4.340 0.000 0.000 0.281 63 L C 1.062 177.852 176.870 -0.134 0.000 1.085 63 L CA -1.041 53.763 54.840 -0.060 0.000 0.813 63 L CB 1.245 43.285 42.059 -0.031 0.000 1.157 63 L HN 0.480 nan 8.230 nan 0.000 0.436 64 V N 2.835 122.607 119.914 -0.237 0.000 2.585 64 V HA 0.238 4.358 4.120 0.000 0.000 0.296 64 V C 1.222 176.983 176.094 -0.555 0.000 1.035 64 V CA 0.932 62.920 62.300 -0.519 0.000 1.084 64 V CB 0.472 31.768 31.823 -0.878 0.000 0.953 64 V HN 1.134 nan 8.190 nan 0.000 0.483 65 G N 3.842 112.392 108.800 -0.416 0.000 2.176 65 G HA2 -0.271 3.689 3.960 0.000 0.000 0.253 65 G HA3 -0.271 3.689 3.960 0.000 0.000 0.253 65 G C 0.837 175.713 174.900 -0.039 0.000 0.979 65 G CA 0.759 45.787 45.100 -0.120 0.000 0.641 65 G HN 0.771 nan 8.290 nan 0.000 0.530 66 R N -1.108 119.353 120.500 -0.066 0.000 3.749 66 R HA 0.166 4.506 4.340 0.000 0.000 0.142 66 R C 1.183 177.462 176.300 -0.035 0.000 0.750 66 R CA 0.641 56.723 56.100 -0.030 0.000 1.004 66 R CB -0.179 30.111 30.300 -0.017 0.000 1.509 66 R HN 0.133 nan 8.270 nan 0.000 0.494 67 D N 0.819 121.191 120.400 -0.048 0.000 2.301 67 D HA 0.051 4.691 4.640 0.000 0.000 0.206 67 D C 0.484 176.755 176.300 -0.048 0.000 0.979 67 D CA 0.917 54.894 54.000 -0.038 0.000 0.874 67 D CB 1.095 41.876 40.800 -0.030 0.000 0.968 67 D HN 0.144 nan 8.370 nan 0.000 0.510 68 V N -0.008 119.857 119.914 -0.081 0.000 3.007 68 V HA 0.518 4.638 4.120 0.000 0.000 0.311 68 V C -1.324 174.694 176.094 -0.127 0.000 1.120 68 V CA -1.019 61.230 62.300 -0.085 0.000 0.980 68 V CB 2.704 34.481 31.823 -0.077 0.000 1.033 68 V HN -0.123 nan 8.190 nan 0.000 0.429 69 D N 2.362 122.710 120.400 -0.087 0.000 2.478 69 D HA 0.435 5.075 4.640 0.000 0.000 0.263 69 D C 1.120 177.373 176.300 -0.078 0.000 1.153 69 D CA -0.262 53.692 54.000 -0.077 0.000 1.038 69 D CB 1.349 42.135 40.800 -0.023 0.000 1.120 69 D HN 0.282 nan 8.370 nan 0.000 0.564 70 V N 0.229 120.133 119.914 -0.017 0.000 2.343 70 V HA -0.208 3.912 4.120 0.000 0.000 0.247 70 V C 2.514 178.617 176.094 0.014 0.000 1.051 70 V CA 2.596 64.913 62.300 0.028 0.000 1.036 70 V CB -1.184 30.703 31.823 0.107 0.000 0.654 70 V HN 0.765 nan 8.190 nan 0.000 0.451 71 A N -0.276 122.552 122.820 0.013 0.000 1.883 71 A HA -0.228 4.092 4.320 0.000 0.000 0.217 71 A C 2.483 180.075 177.584 0.012 0.000 1.186 71 A CA 2.418 54.465 52.037 0.015 0.000 0.624 71 A CB -0.764 18.245 19.000 0.014 0.000 0.822 71 A HN 0.525 nan 8.150 nan 0.000 0.444 72 S N -0.129 115.570 115.700 -0.001 0.000 2.382 72 S HA -0.008 4.462 4.470 0.000 0.000 0.228 72 S C 2.262 176.860 174.600 -0.002 0.000 1.027 72 S CA 1.123 59.323 58.200 -0.001 0.000 0.991 72 S CB -0.443 62.749 63.200 -0.012 0.000 0.823 72 S HN 0.803 nan 8.310 nan 0.000 0.469 73 A N 1.326 124.132 122.820 -0.023 0.000 1.969 73 A HA -0.132 4.188 4.320 0.000 0.000 0.218 73 A C 2.087 179.676 177.584 0.007 0.000 1.169 73 A CA 1.192 53.215 52.037 -0.023 0.000 0.635 73 A CB -0.554 18.407 19.000 -0.066 0.000 0.810 73 A HN 0.517 nan 8.150 nan 0.000 0.445 74 Q N -1.063 118.747 119.800 0.017 0.000 2.124 74 Q HA -0.220 4.120 4.340 0.000 0.000 0.202 74 Q C 2.325 178.346 176.000 0.036 0.000 0.977 74 Q CA 1.644 57.462 55.803 0.026 0.000 0.850 74 Q CB -0.169 28.587 28.738 0.029 0.000 0.901 74 Q HN 0.542 nan 8.270 nan 0.000 0.429 75 R N 1.021 121.552 120.500 0.052 0.000 2.081 75 R HA -0.088 4.252 4.340 0.000 0.000 0.235 75 R C 1.902 178.240 176.300 0.063 0.000 1.131 75 R CA 1.685 57.839 56.100 0.089 0.000 0.960 75 R CB -0.831 29.523 30.300 0.091 0.000 0.856 75 R HN 0.238 nan 8.270 nan 0.000 0.436 76 A N 0.362 123.204 122.820 0.036 0.000 1.908 76 A HA -0.076 4.244 4.320 0.000 0.000 0.218 76 A C 2.403 179.989 177.584 0.002 0.000 1.181 76 A CA 2.006 54.057 52.037 0.023 0.000 0.627 76 A CB -1.134 17.877 19.000 0.018 0.000 0.818 76 A HN 0.495 nan 8.150 nan 0.000 0.445 77 A N -0.337 122.481 122.820 -0.003 0.000 1.902 77 A HA -0.167 4.154 4.320 0.000 0.000 0.217 77 A C 1.902 179.441 177.584 -0.075 0.000 1.181 77 A CA 1.654 53.676 52.037 -0.025 0.000 0.623 77 A CB -0.557 18.436 19.000 -0.011 0.000 0.818 77 A HN 0.643 nan 8.150 nan 0.000 0.443 78 E N -0.141 120.006 120.200 -0.087 0.000 2.058 78 E HA -0.194 4.156 4.350 0.000 0.000 0.194 78 E C 1.958 178.349 176.600 -0.348 0.000 0.997 78 E CA 1.374 57.633 56.400 -0.234 0.000 0.801 78 E CB -0.331 29.258 29.700 -0.186 0.000 0.746 78 E HN 0.631 nan 8.360 nan 0.000 0.450 79 L N 0.363 121.473 121.223 -0.189 0.000 2.046 79 L HA -0.227 4.113 4.340 0.000 0.000 0.208 79 L C 2.673 179.478 176.870 -0.108 0.000 1.077 79 L CA 0.782 55.542 54.840 -0.133 0.000 0.747 79 L CB -0.449 41.614 42.059 0.008 0.000 0.896 79 L HN 0.331 nan 8.230 nan 0.000 0.432 80 C N -0.131 119.125 119.300 -0.073 0.000 2.401 80 C HA -0.222 4.238 4.460 0.000 0.000 0.276 80 C C 3.138 178.076 174.990 -0.088 0.000 1.233 80 C CA 0.863 59.849 59.018 -0.052 0.000 1.753 80 C CB -1.178 26.545 27.740 -0.028 0.000 2.029 80 C HN 0.633 nan 8.230 nan 0.000 0.478 81 A N -0.029 122.709 122.820 -0.137 0.000 1.930 81 A HA -0.056 4.264 4.320 0.000 0.000 0.217 81 A C 2.266 179.751 177.584 -0.166 0.000 1.175 81 A CA 1.872 53.815 52.037 -0.158 0.000 0.627 81 A CB -0.611 18.280 19.000 -0.182 0.000 0.815 81 A HN 0.384 nan 8.150 nan 0.000 0.443 82 V N 0.598 120.381 119.914 -0.218 0.000 2.427 82 V HA -0.264 3.856 4.120 0.000 0.000 0.248 82 V C 2.156 178.194 176.094 -0.093 0.000 1.051 82 V CA 2.307 64.496 62.300 -0.186 0.000 1.048 82 V CB -1.070 30.604 31.823 -0.249 0.000 0.666 82 V HN 0.624 nan 8.190 nan 0.000 0.456 83 N N -0.129 118.528 118.700 -0.072 0.000 2.216 83 N HA -0.020 4.720 4.740 0.000 0.000 0.183 83 N C 1.727 177.226 175.510 -0.018 0.000 1.017 83 N CA 1.060 54.093 53.050 -0.028 0.000 0.861 83 N CB -0.181 38.300 38.487 -0.011 0.000 0.986 83 N HN 0.411 nan 8.380 nan 0.000 0.428 84 I N 0.511 121.058 120.570 -0.038 0.000 2.179 84 I HA -0.269 3.901 4.170 0.000 0.000 0.242 84 I C 1.762 177.848 176.117 -0.052 0.000 1.088 84 I CA 1.060 62.338 61.300 -0.037 0.000 1.357 84 I CB -0.249 37.710 38.000 -0.068 0.000 1.051 84 I HN 0.154 nan 8.210 nan 0.000 0.409 85 L N 0.409 121.590 121.223 -0.069 0.000 2.083 85 L HA -0.210 4.131 4.340 0.000 0.000 0.209 85 L C 2.827 179.665 176.870 -0.053 0.000 1.083 85 L CA 1.245 56.044 54.840 -0.068 0.000 0.752 85 L CB -0.737 41.279 42.059 -0.071 0.000 0.899 85 L HN 0.255 nan 8.230 nan 0.000 0.433 86 A N -0.595 122.204 122.820 -0.034 0.000 1.902 86 A HA -0.211 4.109 4.320 0.000 0.000 0.217 86 A C 2.278 179.855 177.584 -0.012 0.000 1.181 86 A CA 1.311 53.340 52.037 -0.015 0.000 0.623 86 A CB -0.327 18.675 19.000 0.003 0.000 0.818 86 A HN 0.402 nan 8.150 nan 0.000 0.443 87 Q N -0.285 119.515 119.800 -0.000 0.000 2.079 87 Q HA -0.086 4.254 4.340 0.000 0.000 0.200 87 Q C 2.338 178.213 176.000 -0.207 0.000 0.974 87 Q CA 1.547 57.360 55.803 0.017 0.000 0.840 87 Q CB -0.854 27.962 28.738 0.129 0.000 0.898 87 Q HN 0.489 nan 8.270 nan 0.000 0.430 88 V N 1.813 121.620 119.914 -0.178 0.000 2.343 88 V HA -0.259 3.861 4.120 0.000 0.000 0.247 88 V C 2.500 178.467 176.094 -0.211 0.000 1.051 88 V CA 1.994 64.156 62.300 -0.230 0.000 1.036 88 V CB -0.585 31.155 31.823 -0.138 0.000 0.654 88 V HN 0.362 nan 8.190 nan 0.000 0.451 89 K N 0.356 120.679 120.400 -0.129 0.000 2.026 89 K HA -0.197 4.123 4.320 0.000 0.000 0.208 89 K C 2.228 178.769 176.600 -0.099 0.000 1.048 89 K CA 1.637 57.872 56.287 -0.087 0.000 0.929 89 K CB -0.369 32.104 32.500 -0.046 0.000 0.713 89 K HN 0.407 nan 8.250 nan 0.000 0.439 90 A N 1.248 124.008 122.820 -0.099 0.000 1.883 90 A HA -0.163 4.157 4.320 0.000 0.000 0.217 90 A C 2.386 179.884 177.584 -0.143 0.000 1.186 90 A CA 2.132 54.141 52.037 -0.046 0.000 0.624 90 A CB -1.035 18.022 19.000 0.095 0.000 0.822 90 A HN 0.522 nan 8.150 nan 0.000 0.444 91 A N -0.600 121.888 122.820 -0.553 0.000 1.948 91 A HA -0.060 4.260 4.320 0.000 0.000 0.220 91 A C 1.789 179.227 177.584 -0.245 0.000 1.177 91 A CA 1.618 53.223 52.037 -0.720 0.000 0.636 91 A CB -0.513 17.842 19.000 -1.075 0.000 0.815 91 A HN 0.504 nan 8.150 nan 0.000 0.449 92 L N -1.366 119.749 121.223 -0.180 0.000 2.791 92 L HA 0.178 4.518 4.340 0.000 0.000 0.239 92 L C -0.134 176.704 176.870 -0.052 0.000 1.203 92 L CA -0.107 54.677 54.840 -0.093 0.000 1.002 92 L CB -0.709 41.304 42.059 -0.076 0.000 1.295 92 L HN 0.485 nan 8.230 nan 0.000 0.504 93 N N 0.885 119.561 118.700 -0.040 0.000 2.721 93 N HA -0.243 4.497 4.740 0.000 0.000 0.249 93 N C 0.980 176.484 175.510 -0.010 0.000 1.072 93 N CA 0.482 53.524 53.050 -0.013 0.000 0.710 93 N CB -0.902 37.579 38.487 -0.009 0.000 0.993 93 N HN 0.657 nan 8.380 nan 0.000 0.547 94 G N -1.272 107.519 108.800 -0.015 0.000 2.179 94 G HA2 -0.225 3.735 3.960 0.000 0.000 0.220 94 G HA3 -0.225 3.735 3.960 0.000 0.000 0.220 94 G C -0.646 174.255 174.900 0.001 0.000 0.990 94 G CA 0.094 45.191 45.100 -0.006 0.000 0.646 94 G HN 0.449 nan 8.290 nan 0.000 0.517 95 D N 0.780 121.181 120.400 0.003 0.000 2.464 95 D HA 0.434 5.074 4.640 0.000 0.000 0.243 95 D C 1.651 177.971 176.300 0.033 0.000 1.104 95 D CA -0.496 53.525 54.000 0.036 0.000 0.883 95 D CB 0.964 41.808 40.800 0.073 0.000 1.050 95 D HN 0.173 nan 8.370 nan 0.000 0.524 96 L N 1.205 122.436 121.223 0.014 0.000 2.450 96 L HA -0.153 4.187 4.340 0.000 0.000 0.224 96 L C 2.283 179.168 176.870 0.026 0.000 1.149 96 L CA 0.717 55.557 54.840 0.001 0.000 0.816 96 L CB -0.237 41.811 42.059 -0.019 0.000 0.932 96 L HN 0.246 nan 8.230 nan 0.000 0.449 97 S N -1.171 114.571 115.700 0.069 0.000 2.522 97 S HA -0.083 4.387 4.470 0.000 0.000 0.227 97 S C 1.589 176.326 174.600 0.227 0.000 0.986 97 S CA 0.258 58.507 58.200 0.082 0.000 0.929 97 S CB -0.141 63.075 63.200 0.026 0.000 0.769 97 S HN 0.418 nan 8.310 nan 0.000 0.529 98 K N 0.795 121.337 120.400 0.237 0.000 2.444 98 K HA 0.305 4.625 4.320 0.000 0.000 0.193 98 K C -0.187 176.472 176.600 0.098 0.000 1.024 98 K CA -0.039 56.372 56.287 0.207 0.000 1.077 98 K CB -0.133 32.422 32.500 0.091 0.000 0.833 98 K HN 0.462 nan 8.250 nan 0.000 0.517 99 I N 1.834 122.441 120.570 0.061 0.000 2.517 99 I HA -0.037 4.133 4.170 0.000 0.000 0.285 99 I C 1.330 177.473 176.117 0.042 0.000 1.106 99 I CA 0.179 61.495 61.300 0.026 0.000 1.402 99 I CB 0.710 38.709 38.000 -0.001 0.000 1.399 99 I HN 0.099 nan 8.210 nan 0.000 0.535 100 R N 3.820 124.341 120.500 0.036 0.000 2.090 100 R HA 0.154 4.494 4.340 0.000 0.000 0.219 100 R C 0.355 176.669 176.300 0.022 0.000 1.100 100 R CA 0.320 56.443 56.100 0.038 0.000 0.991 100 R CB 0.172 30.495 30.300 0.039 0.000 0.893 100 R HN 0.480 nan 8.270 nan 0.000 0.443 101 R N -0.165 120.341 120.500 0.011 0.000 2.633 101 R HA 0.134 4.474 4.340 0.000 0.000 0.256 101 R C -1.883 174.416 176.300 -0.002 0.000 1.131 101 R CA -0.290 55.816 56.100 0.009 0.000 0.994 101 R CB 1.196 31.502 30.300 0.011 0.000 1.261 101 R HN -0.141 nan 8.270 nan 0.000 0.446 102 V N 7.040 126.958 119.914 0.007 0.000 2.415 102 V HA 0.110 4.230 4.120 0.000 0.000 0.267 102 V C 1.394 177.503 176.094 0.026 0.000 1.042 102 V CA -0.230 62.067 62.300 -0.006 0.000 1.000 102 V CB 0.646 32.456 31.823 -0.021 0.000 1.015 102 V HN 0.712 nan 8.190 nan 0.000 0.478 103 I N 3.153 123.713 120.570 -0.017 0.000 2.400 103 I HA 0.116 4.286 4.170 0.000 0.000 0.248 103 I C 0.984 177.107 176.117 0.011 0.000 1.109 103 I CA 1.106 62.400 61.300 -0.010 0.000 1.425 103 I CB -0.207 37.764 38.000 -0.049 0.000 1.094 103 I HN 0.576 nan 8.210 nan 0.000 0.425 104 K N 0.532 120.919 120.400 -0.021 0.000 2.561 104 K HA 0.540 4.860 4.320 0.000 0.000 0.254 104 K C -1.731 174.826 176.600 -0.070 0.000 0.942 104 K CA -0.239 56.038 56.287 -0.016 0.000 0.818 104 K CB 1.501 33.975 32.500 -0.042 0.000 1.306 104 K HN -0.056 nan 8.250 nan 0.000 0.435 105 L N 3.606 124.794 121.223 -0.058 0.000 2.346 105 L HA 0.542 4.882 4.340 0.000 0.000 0.276 105 L C -0.643 176.144 176.870 -0.139 0.000 1.006 105 L CA -1.007 53.749 54.840 -0.141 0.000 0.817 105 L CB 2.033 43.957 42.059 -0.225 0.000 1.272 105 L HN 0.667 nan 8.230 nan 0.000 0.421 106 N N 1.513 120.073 118.700 -0.234 0.000 2.469 106 N HA 0.460 5.200 4.740 0.000 0.000 0.253 106 N C -0.197 174.854 175.510 -0.764 0.000 0.970 106 N CA -0.286 52.500 53.050 -0.441 0.000 0.940 106 N CB 1.746 39.979 38.487 -0.423 0.000 1.128 106 N HN 0.730 nan 8.380 nan 0.000 0.503 107 G N 1.731 110.185 108.800 -0.576 0.000 2.347 107 G HA2 0.474 4.434 3.960 0.000 0.000 0.314 107 G HA3 0.474 4.434 3.960 0.000 0.000 0.314 107 G C -1.009 173.665 174.900 -0.377 0.000 1.126 107 G CA -0.327 44.520 45.100 -0.421 0.000 0.929 107 G HN 0.364 nan 8.290 nan 0.000 0.441 108 F N 2.315 122.293 119.950 0.047 0.000 2.388 108 F HA 0.441 4.968 4.527 0.000 0.000 0.358 108 F C 0.113 175.947 175.800 0.056 0.000 1.122 108 F CA -1.200 56.831 58.000 0.051 0.000 1.056 108 F CB 2.109 41.134 39.000 0.041 0.000 1.155 108 F HN 0.138 nan 8.300 nan 0.000 0.461 109 V N 3.351 123.406 119.914 0.236 0.000 2.378 109 V HA 0.626 4.746 4.120 0.000 0.000 0.288 109 V C 0.201 176.381 176.094 0.143 0.000 1.016 109 V CA -1.274 61.127 62.300 0.168 0.000 0.840 109 V CB 1.265 33.203 31.823 0.192 0.000 0.994 109 V HN 0.887 nan 8.190 nan 0.000 0.431 110 A N 4.278 127.152 122.820 0.090 0.000 2.484 110 A HA 0.575 4.895 4.320 0.000 0.000 0.268 110 A C 0.452 178.058 177.584 0.036 0.000 1.114 110 A CA 0.287 52.358 52.037 0.057 0.000 0.780 110 A CB -0.036 18.982 19.000 0.030 0.000 1.061 110 A HN 0.773 nan 8.150 nan 0.000 0.505 111 S N 0.710 116.456 115.700 0.076 0.000 2.541 111 S HA 0.569 5.039 4.470 0.000 0.000 0.280 111 S C -0.006 174.656 174.600 0.103 0.000 1.112 111 S CA -0.466 57.807 58.200 0.121 0.000 0.925 111 S CB 1.696 65.066 63.200 0.283 0.000 1.067 111 S HN 1.326 nan 8.310 nan 0.000 0.479 112 V N 0.937 120.914 119.914 0.105 0.000 2.881 112 V HA 0.393 4.513 4.120 0.000 0.000 0.303 112 V C -2.229 173.947 176.094 0.137 0.000 1.070 112 V CA -1.477 60.882 62.300 0.098 0.000 1.074 112 V CB 0.079 31.947 31.823 0.075 0.000 1.012 112 V HN 0.625 nan 8.190 nan 0.000 0.482 113 P HA -0.006 nan 4.420 nan 0.000 0.225 113 P C 0.886 178.234 177.300 0.080 0.000 1.148 113 P CA 0.949 64.097 63.100 0.080 0.000 0.779 113 P CB 0.181 31.912 31.700 0.052 0.000 0.780 114 E N -1.898 118.360 120.200 0.096 0.000 2.442 114 E HA 0.047 4.397 4.350 0.000 0.000 0.195 114 E C 0.187 176.855 176.600 0.113 0.000 1.030 114 E CA -0.040 56.411 56.400 0.084 0.000 0.869 114 E CB -0.518 29.229 29.700 0.077 0.000 0.857 114 E HN 0.222 nan 8.360 nan 0.000 0.505 115 F N 1.144 121.112 119.950 0.029 0.000 2.445 115 F HA 0.206 4.733 4.527 0.000 0.000 0.359 115 F C 0.632 176.460 175.800 0.047 0.000 1.101 115 F CA -0.922 57.099 58.000 0.034 0.000 1.177 115 F CB 0.856 39.874 39.000 0.031 0.000 1.110 115 F HN -0.152 nan 8.300 nan 0.000 0.522 116 V N 2.028 121.486 119.914 -0.760 0.000 3.070 116 V HA 0.396 4.516 4.120 0.000 0.000 0.355 116 V C -0.180 175.623 176.094 -0.485 0.000 1.400 116 V CA -0.188 61.834 62.300 -0.464 0.000 1.170 116 V CB -0.106 31.604 31.823 -0.188 0.000 1.169 116 V HN 0.780 nan 8.190 nan 0.000 0.554 117 E N 0.352 119.897 120.200 -1.092 0.000 2.815 117 E HA 0.217 4.567 4.350 0.000 0.000 0.211 117 E C 0.713 177.154 176.600 -0.267 0.000 1.004 117 E CA -0.250 55.817 56.400 -0.554 0.000 1.173 117 E CB 0.979 30.419 29.700 -0.433 0.000 1.163 117 E HN 0.547 nan 8.360 nan 0.000 0.449 118 Q N 0.163 119.940 119.800 -0.039 0.000 2.170 118 Q HA -0.205 4.135 4.340 0.000 0.000 0.203 118 Q C 2.000 178.080 176.000 0.133 0.000 0.976 118 Q CA 1.436 57.356 55.803 0.194 0.000 0.858 118 Q CB -0.283 28.572 28.738 0.194 0.000 0.907 118 Q HN 0.539 nan 8.270 nan 0.000 0.433 119 H N -0.144 118.932 119.070 0.009 0.000 2.353 119 H HA -0.087 4.469 4.556 0.000 0.000 0.300 119 H C 1.801 177.147 175.328 0.030 0.000 1.090 119 H CA 1.261 57.315 56.048 0.010 0.000 1.327 119 H CB -0.751 29.003 29.762 -0.014 0.000 1.383 119 H HN 0.263 nan 8.280 nan 0.000 0.508 120 L N 0.610 121.515 121.223 -0.530 0.000 2.093 120 L HA -0.111 4.229 4.340 0.000 0.000 0.208 120 L C 2.962 179.793 176.870 -0.066 0.000 1.085 120 L CA 0.804 55.478 54.840 -0.277 0.000 0.755 120 L CB -0.351 41.522 42.059 -0.311 0.000 0.904 120 L HN 0.096 nan 8.230 nan 0.000 0.435 121 V N 0.204 120.124 119.914 0.009 0.000 2.255 121 V HA -0.291 3.829 4.120 0.000 0.000 0.247 121 V C 2.365 178.480 176.094 0.035 0.000 1.051 121 V CA 1.545 63.881 62.300 0.061 0.000 1.018 121 V CB -0.379 31.523 31.823 0.132 0.000 0.641 121 V HN 0.304 nan 8.190 nan 0.000 0.445 122 I N 0.696 121.289 120.570 0.039 0.000 2.676 122 I HA -0.112 4.058 4.170 0.000 0.000 0.259 122 I C 2.162 178.298 176.117 0.031 0.000 1.194 122 I CA 0.981 62.297 61.300 0.027 0.000 1.473 122 I CB -1.690 36.326 38.000 0.026 0.000 1.096 122 I HN 0.373 nan 8.210 nan 0.000 0.443 123 N N 1.746 120.464 118.700 0.029 0.000 2.192 123 N HA -0.156 4.584 4.740 0.000 0.000 0.188 123 N C 2.050 177.575 175.510 0.025 0.000 1.013 123 N CA 1.484 54.552 53.050 0.031 0.000 0.863 123 N CB -0.667 37.828 38.487 0.013 0.000 0.990 123 N HN 0.439 nan 8.380 nan 0.000 0.430 124 G N 0.470 109.280 108.800 0.016 0.000 2.476 124 G HA2 -0.242 3.718 3.960 0.000 0.000 0.218 124 G HA3 -0.242 3.718 3.960 0.000 0.000 0.218 124 G C 1.645 176.537 174.900 -0.014 0.000 1.164 124 G CA 1.421 46.527 45.100 0.009 0.000 0.768 124 G HN 0.483 nan 8.290 nan 0.000 0.560 125 A N 0.475 123.279 122.820 -0.026 0.000 1.855 125 A HA 0.077 4.397 4.320 0.000 0.000 0.215 125 A C 2.727 180.294 177.584 -0.028 0.000 1.191 125 A CA 2.196 54.195 52.037 -0.063 0.000 0.613 125 A CB -0.672 18.279 19.000 -0.080 0.000 0.829 125 A HN 0.316 nan 8.150 nan 0.000 0.442 126 S N 0.804 116.538 115.700 0.056 0.000 2.368 126 S HA -0.163 4.307 4.470 0.000 0.000 0.225 126 S C 1.892 176.578 174.600 0.144 0.000 1.030 126 S CA 1.438 59.769 58.200 0.218 0.000 0.999 126 S CB -0.475 62.890 63.200 0.275 0.000 0.844 126 S HN 0.651 nan 8.310 nan 0.000 0.459 127 N N 1.644 120.384 118.700 0.066 0.000 2.142 127 N HA -0.012 4.728 4.740 0.000 0.000 0.186 127 N C 1.747 177.276 175.510 0.032 0.000 1.023 127 N CA 0.700 53.776 53.050 0.044 0.000 0.852 127 N CB -0.678 37.828 38.487 0.032 0.000 0.998 127 N HN 0.339 nan 8.380 nan 0.000 0.424 128 L N 0.786 122.014 121.223 0.008 0.000 2.012 128 L HA -0.126 4.214 4.340 0.000 0.000 0.210 128 L C 1.899 178.756 176.870 -0.021 0.000 1.073 128 L CA 1.231 56.060 54.840 -0.018 0.000 0.748 128 L CB -0.193 41.810 42.059 -0.094 0.000 0.891 128 L HN 0.016 nan 8.230 nan 0.000 0.431 129 I N 0.395 120.951 120.570 -0.025 0.000 2.226 129 I HA -0.242 3.928 4.170 0.000 0.000 0.245 129 I C 2.817 178.948 176.117 0.024 0.000 1.100 129 I CA 1.547 62.830 61.300 -0.028 0.000 1.374 129 I CB -1.762 36.186 38.000 -0.088 0.000 1.057 129 I HN 0.381 nan 8.210 nan 0.000 0.413 130 A N 0.263 123.124 122.820 0.068 0.000 1.930 130 A HA -0.156 4.164 4.320 0.000 0.000 0.217 130 A C 2.412 180.011 177.584 0.025 0.000 1.175 130 A CA 2.118 54.189 52.037 0.057 0.000 0.627 130 A CB -0.943 18.089 19.000 0.054 0.000 0.815 130 A HN 0.404 nan 8.150 nan 0.000 0.443 131 T N -0.079 114.488 114.554 0.021 0.000 2.708 131 T HA -0.126 4.224 4.350 0.000 0.000 0.266 131 T C 1.993 176.697 174.700 0.008 0.000 1.037 131 T CA 2.062 64.171 62.100 0.015 0.000 1.146 131 T CB -0.627 68.254 68.868 0.022 0.000 0.865 131 T HN 0.641 nan 8.240 nan 0.000 0.435 132 V N -0.562 119.354 119.914 0.003 0.000 2.719 132 V HA 0.201 4.321 4.120 0.000 0.000 0.252 132 V C 1.956 178.042 176.094 -0.012 0.000 1.065 132 V CA 1.238 63.536 62.300 -0.004 0.000 1.086 132 V CB -0.757 31.061 31.823 -0.008 0.000 0.700 132 V HN 0.419 nan 8.190 nan 0.000 0.467 133 L N 0.510 121.727 121.223 -0.009 0.000 2.556 133 L HA 0.571 4.911 4.340 0.000 0.000 0.226 133 L C 1.613 178.479 176.870 -0.007 0.000 1.089 133 L CA 0.592 55.425 54.840 -0.011 0.000 0.864 133 L CB -0.300 41.755 42.059 -0.006 0.000 1.067 133 L HN 0.652 nan 8.230 nan 0.000 0.477 134 G N 1.231 110.030 108.800 -0.002 0.000 2.539 134 G HA2 -0.432 3.528 3.960 0.000 0.000 0.256 134 G HA3 -0.432 3.528 3.960 0.000 0.000 0.256 134 G C 0.609 175.511 174.900 0.004 0.000 1.233 134 G CA 0.554 45.653 45.100 -0.001 0.000 0.936 134 G HN 0.276 nan 8.290 nan 0.000 0.571 135 E N 1.430 121.630 120.200 -0.000 0.000 2.070 135 E HA -0.077 4.273 4.350 0.000 0.000 0.197 135 E C 0.464 177.068 176.600 0.007 0.000 1.004 135 E CA 2.731 59.132 56.400 0.000 0.000 0.805 135 E CB -1.134 28.564 29.700 -0.002 0.000 0.744 135 E HN 0.357 nan 8.360 nan 0.000 0.451 136 P HA -0.060 nan 4.420 nan 0.000 0.221 136 P C 1.165 178.482 177.300 0.029 0.000 1.145 136 P CA 1.796 64.905 63.100 0.014 0.000 0.795 136 P CB -0.290 31.415 31.700 0.009 0.000 0.775 137 G N -0.752 108.070 108.800 0.037 0.000 2.650 137 G HA2 -0.114 3.846 3.960 0.000 0.000 0.214 137 G HA3 -0.114 3.846 3.960 0.000 0.000 0.214 137 G C 0.655 175.664 174.900 0.182 0.000 1.136 137 G CA -0.144 45.003 45.100 0.078 0.000 0.789 137 G HN 0.269 nan 8.290 nan 0.000 0.536 138 R N 1.389 121.937 120.500 0.081 0.000 2.389 138 R HA 0.344 4.684 4.340 0.000 0.000 0.295 138 R C -0.212 176.082 176.300 -0.009 0.000 1.075 138 R CA -0.095 55.993 56.100 -0.020 0.000 1.005 138 R CB 0.354 30.614 30.300 -0.066 0.000 0.987 138 R HN 0.535 nan 8.270 nan 0.000 0.452 139 H N -0.153 118.900 119.070 -0.028 0.000 2.895 139 H HA 0.523 5.079 4.556 0.000 0.000 0.373 139 H C -0.917 174.392 175.328 -0.032 0.000 1.174 139 H CA -1.153 54.874 56.048 -0.034 0.000 1.144 139 H CB 1.184 30.919 29.762 -0.044 0.000 1.793 139 H HN 0.639 nan 8.280 nan 0.000 0.551 140 A N 1.790 124.636 122.820 0.043 0.000 2.386 140 A HA 0.522 4.842 4.320 0.000 0.000 0.246 140 A C 0.307 177.943 177.584 0.087 0.000 1.089 140 A CA -0.238 51.810 52.037 0.019 0.000 0.790 140 A CB 0.319 19.326 19.000 0.012 0.000 1.042 140 A HN 0.822 nan 8.150 nan 0.000 0.497 141 R N -1.003 119.524 120.500 0.045 0.000 2.664 141 R HA 0.565 4.905 4.340 0.000 0.000 0.266 141 R C -1.495 174.811 176.300 0.010 0.000 1.046 141 R CA -0.128 56.005 56.100 0.056 0.000 0.885 141 R CB 1.826 32.182 30.300 0.093 0.000 1.254 141 R HN 1.170 nan 8.270 nan 0.000 0.465 142 A N 1.519 124.327 122.820 -0.020 0.000 2.365 142 A HA 0.873 5.193 4.320 0.000 0.000 0.318 142 A C -1.414 176.142 177.584 -0.046 0.000 1.091 142 A CA -0.408 51.616 52.037 -0.022 0.000 0.763 142 A CB 1.895 20.888 19.000 -0.012 0.000 1.248 142 A HN 0.719 nan 8.150 nan 0.000 0.442 143 A N 1.491 124.311 122.820 0.001 0.000 2.357 143 A HA 0.707 5.027 4.320 0.000 0.000 0.295 143 A C -0.470 177.154 177.584 0.067 0.000 1.121 143 A CA -0.149 51.903 52.037 0.025 0.000 0.742 143 A CB 0.784 19.825 19.000 0.070 0.000 1.181 143 A HN 2.217 nan 8.150 nan 0.000 0.454 144 V N 0.082 120.058 119.914 0.103 0.000 3.078 144 V HA 1.018 5.138 4.120 0.000 0.000 0.311 144 V C 0.302 176.505 176.094 0.182 0.000 1.138 144 V CA -0.093 62.294 62.300 0.146 0.000 1.007 144 V CB 1.355 33.289 31.823 0.184 0.000 1.045 144 V HN 1.305 nan 8.190 nan 0.000 0.432 148 S N -1.375 114.325 115.700 0.001 0.000 2.643 148 S HA 0.744 5.214 4.470 0.000 0.000 0.266 148 S C -1.487 173.106 174.600 -0.011 0.000 1.130 148 S CA -0.567 57.631 58.200 -0.003 0.000 0.817 148 S CB 0.837 64.028 63.200 -0.015 0.000 1.107 148 S HN 0.876 nan 8.310 nan 0.000 0.471 149 L N 0.189 121.410 121.223 -0.003 0.000 2.415 149 L HA 0.640 4.980 4.340 0.000 0.000 0.256 149 L C -2.802 174.066 176.870 -0.003 0.000 1.010 149 L CA -2.533 52.309 54.840 0.002 0.000 0.826 149 L CB 2.315 44.404 42.059 0.051 0.000 1.405 149 L HN 0.454 nan 8.230 nan 0.000 0.410 150 P HA 0.041 nan 4.420 nan 0.000 0.263 150 P C -0.382 176.959 177.300 0.068 0.000 1.175 150 P CA 0.357 63.409 63.100 -0.079 0.000 0.761 150 P CB 0.016 31.733 31.700 0.027 0.000 0.794 151 F N 0.274 120.230 119.950 0.011 0.000 3.006 151 F HA -0.292 4.235 4.527 0.000 0.000 0.289 151 F C 1.162 176.968 175.800 0.010 0.000 0.772 151 F CA 1.019 59.027 58.000 0.013 0.000 1.162 151 F CB -2.635 36.378 39.000 0.021 0.000 1.382 151 F HN 0.410 nan 8.300 nan 0.000 0.406 152 N N -0.983 117.773 118.700 0.094 0.000 2.741 152 N HA -0.186 4.554 4.740 0.000 0.000 0.251 152 N C 0.348 175.907 175.510 0.082 0.000 1.112 152 N CA 0.801 53.890 53.050 0.066 0.000 0.750 152 N CB -0.996 37.523 38.487 0.053 0.000 1.119 152 N HN 0.896 nan 8.380 nan 0.000 0.561 153 A N -0.423 122.467 122.820 0.117 0.000 2.561 153 A HA 0.259 4.579 4.320 0.000 0.000 0.234 153 A C 1.489 179.112 177.584 0.065 0.000 1.055 153 A CA 0.898 52.994 52.037 0.098 0.000 0.756 153 A CB 0.133 19.207 19.000 0.123 0.000 0.986 153 A HN 0.404 nan 8.150 nan 0.000 0.505 154 S N 0.164 115.890 115.700 0.045 0.000 2.436 154 S HA 0.146 4.616 4.470 0.000 0.000 0.228 154 S C 0.443 175.069 174.600 0.044 0.000 1.014 154 S CA 0.982 59.196 58.200 0.023 0.000 0.950 154 S CB -0.117 63.078 63.200 -0.008 0.000 0.784 154 S HN 0.614 nan 8.310 nan 0.000 0.504 155 V N 0.840 120.793 119.914 0.064 0.000 2.932 155 V HA 0.504 4.624 4.120 0.000 0.000 0.307 155 V C -0.811 175.351 176.094 0.113 0.000 1.147 155 V CA -0.929 61.423 62.300 0.086 0.000 0.951 155 V CB 2.367 34.221 31.823 0.052 0.000 1.031 155 V HN 0.177 nan 8.190 nan 0.000 0.426 156 E N 3.229 123.533 120.200 0.173 0.000 2.275 156 E HA 0.725 5.075 4.350 0.000 0.000 0.270 156 E C -1.946 174.775 176.600 0.201 0.000 0.882 156 E CA -0.608 55.921 56.400 0.215 0.000 0.758 156 E CB 2.202 32.072 29.700 0.284 0.000 1.195 156 E HN 0.688 nan 8.360 nan 0.000 0.419 157 I N 3.636 124.265 120.570 0.100 0.000 2.533 157 I HA 0.305 4.475 4.170 0.000 0.000 0.290 157 I C -0.741 175.385 176.117 0.016 0.000 1.056 157 I CA -0.987 60.291 61.300 -0.037 0.000 1.057 157 I CB 1.783 39.731 38.000 -0.086 0.000 1.240 157 I HN 0.561 nan 8.210 nan 0.000 0.423 158 D N 5.251 125.641 120.400 -0.015 0.000 2.449 158 D HA 0.863 5.503 4.640 0.000 0.000 0.250 158 D C -0.873 175.403 176.300 -0.041 0.000 1.050 158 D CA -0.772 53.255 54.000 0.044 0.000 1.024 158 D CB 2.115 43.010 40.800 0.159 0.000 1.218 158 D HN 0.666 nan 8.370 nan 0.000 0.566 159 A N -0.395 122.409 122.820 -0.027 0.000 2.594 159 A HA 0.648 4.968 4.320 0.000 0.000 0.295 159 A C -1.349 176.149 177.584 -0.142 0.000 1.071 159 A CA -0.861 51.120 52.037 -0.094 0.000 0.685 159 A CB 1.136 20.074 19.000 -0.104 0.000 1.285 159 A HN 0.531 nan 8.150 nan 0.000 0.405 160 I N 1.369 121.815 120.570 -0.207 0.000 2.466 160 I HA 0.545 4.715 4.170 0.000 0.000 0.289 160 I C -1.049 174.946 176.117 -0.205 0.000 1.026 160 I CA -0.958 60.134 61.300 -0.346 0.000 1.078 160 I CB 2.038 39.754 38.000 -0.473 0.000 1.249 160 I HN 0.336 nan 8.210 nan 0.000 0.429 161 V N 5.130 124.940 119.914 -0.172 0.000 2.638 161 V HA 0.300 4.420 4.120 0.000 0.000 0.306 161 V C -0.159 175.894 176.094 -0.068 0.000 1.052 161 V CA -0.742 61.499 62.300 -0.099 0.000 0.885 161 V CB 2.053 33.825 31.823 -0.085 0.000 0.999 161 V HN 0.726 nan 8.190 nan 0.000 0.424 162 E N 4.704 124.880 120.200 -0.040 0.000 2.259 162 E HA 0.562 4.912 4.350 0.000 0.000 0.281 162 E C -0.718 175.881 176.600 -0.002 0.000 1.037 162 E CA -0.291 56.100 56.400 -0.014 0.000 0.854 162 E CB 1.024 30.723 29.700 -0.002 0.000 1.051 162 E HN 0.722 nan 8.360 nan 0.000 0.409 163 I N 0.000 120.574 120.570 0.006 0.000 2.984 163 I HA 0.000 4.170 4.170 0.000 0.000 0.288 163 I CA 0.000 61.306 61.300 0.010 0.000 1.566 163 I CB 0.000 37.995 38.000 -0.008 0.000 1.214 163 I HN 0.000 nan 8.210 nan 0.000 0.494