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 3khn_1_B DATA FIRST_RESID 7 DATA SEQUENCE RLQRELIEAQ RQTYNEXRTY FTVNGVEGVI GAVFDEGVIT LRVPSEVLFA DATA SEQUENCE PGAVELAPGA DRVLATLKDL FIRRREQNIN IKGFTDDVQP SANARFKDNW DATA SEQUENCE EVSALRSVNV LRYFLGAGIE PARLTATGLG ELDPLFPNTS DENRARNRRV DATA SEQUENCE EFVLERR 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 R HA 0.000 nan 4.340 nan 0.000 0.208 7 R C 0.000 176.306 176.300 0.010 0.000 0.893 7 R CA 0.000 56.105 56.100 0.008 0.000 0.921 7 R CB 0.000 30.304 30.300 0.007 0.000 0.687 8 L N 0.805 122.033 121.223 0.009 0.000 2.072 8 L HA 0.124 4.462 4.340 -0.004 0.000 0.205 8 L C 2.390 179.268 176.870 0.013 0.000 1.079 8 L CA 2.640 57.486 54.840 0.010 0.000 0.752 8 L CB -1.364 40.700 42.059 0.008 0.000 0.906 8 L HN 0.645 nan 8.230 nan 0.000 0.436 9 Q N -0.162 119.645 119.800 0.011 0.000 2.135 9 Q HA -0.259 4.079 4.340 -0.004 0.000 0.204 9 Q C 2.730 178.742 176.000 0.021 0.000 0.981 9 Q CA 2.533 58.343 55.803 0.013 0.000 0.856 9 Q CB -0.422 28.321 28.738 0.008 0.000 0.902 9 Q HN 0.830 nan 8.270 nan 0.000 0.425 10 R N 1.389 121.902 120.500 0.021 0.000 2.070 10 R HA -0.188 4.150 4.340 -0.004 0.000 0.233 10 R C 1.783 178.103 176.300 0.033 0.000 1.137 10 R CA 1.926 58.042 56.100 0.027 0.000 0.945 10 R CB -1.370 28.942 30.300 0.020 0.000 0.845 10 R HN 0.417 nan 8.270 nan 0.000 0.430 11 E N 0.176 120.392 120.200 0.026 0.000 2.153 11 E HA -0.099 4.248 4.350 -0.004 0.000 0.194 11 E C 2.135 178.757 176.600 0.036 0.000 0.988 11 E CA 1.168 57.584 56.400 0.026 0.000 0.811 11 E CB -0.164 29.547 29.700 0.019 0.000 0.746 11 E HN 0.524 nan 8.360 nan 0.000 0.466 12 L N 0.502 121.748 121.223 0.038 0.000 1.994 12 L HA -0.203 4.135 4.340 -0.004 0.000 0.208 12 L C 2.129 179.047 176.870 0.080 0.000 1.071 12 L CA 1.159 56.027 54.840 0.047 0.000 0.745 12 L CB -0.138 41.940 42.059 0.032 0.000 0.892 12 L HN 0.079 nan 8.230 nan 0.000 0.431 13 I N 0.558 121.182 120.570 0.090 0.000 2.185 13 I HA -0.321 3.847 4.170 -0.004 0.000 0.246 13 I C 2.523 178.764 176.117 0.206 0.000 1.088 13 I CA 1.426 62.828 61.300 0.170 0.000 1.347 13 I CB -0.542 37.545 38.000 0.145 0.000 1.041 13 I HN 0.342 nan 8.210 nan 0.000 0.415 14 E N 0.096 120.358 120.200 0.103 0.000 2.150 14 E HA -0.089 4.258 4.350 -0.004 0.000 0.193 14 E C 2.349 178.973 176.600 0.040 0.000 0.985 14 E CA 1.259 57.688 56.400 0.049 0.000 0.814 14 E CB -0.505 29.209 29.700 0.024 0.000 0.752 14 E HN 0.518 nan 8.360 nan 0.000 0.466 15 A N 0.721 123.576 122.820 0.058 0.000 1.898 15 A HA -0.200 4.118 4.320 -0.004 0.000 0.216 15 A C 2.190 179.823 177.584 0.082 0.000 1.181 15 A CA 1.628 53.696 52.037 0.051 0.000 0.620 15 A CB -0.426 18.601 19.000 0.045 0.000 0.819 15 A HN 0.157 nan 8.150 nan 0.000 0.442 16 Q N -0.211 119.674 119.800 0.142 0.000 2.124 16 Q HA -0.143 4.195 4.340 -0.004 0.000 0.202 16 Q C 2.167 178.332 176.000 0.275 0.000 0.977 16 Q CA 1.933 57.882 55.803 0.242 0.000 0.850 16 Q CB -0.260 28.658 28.738 0.300 0.000 0.901 16 Q HN 0.655 nan 8.270 nan 0.000 0.429 17 R N -0.923 119.616 120.500 0.064 0.000 2.092 17 R HA -0.123 4.215 4.340 -0.004 0.000 0.231 17 R C 2.004 178.236 176.300 -0.112 0.000 1.119 17 R CA 1.184 57.060 56.100 -0.374 0.000 0.970 17 R CB 0.064 30.046 30.300 -0.531 0.000 0.864 17 R HN 0.281 nan 8.270 nan 0.000 0.440 18 Q N -0.171 119.606 119.800 -0.039 0.000 2.061 18 Q HA -0.129 4.208 4.340 -0.004 0.000 0.204 18 Q C 2.039 178.039 176.000 -0.000 0.000 0.984 18 Q CA 2.165 57.956 55.803 -0.021 0.000 0.846 18 Q CB -0.540 28.191 28.738 -0.012 0.000 0.902 18 Q HN 0.350 nan 8.270 nan 0.000 0.421 19 T N 0.666 115.245 114.554 0.042 0.000 2.708 19 T HA -0.186 4.162 4.350 -0.004 0.000 0.266 19 T C 1.610 176.346 174.700 0.059 0.000 1.037 19 T CA 1.439 63.567 62.100 0.048 0.000 1.146 19 T CB -0.524 68.398 68.868 0.090 0.000 0.865 19 T HN 0.325 nan 8.240 nan 0.000 0.435 20 Y N 2.907 123.206 120.300 -0.001 0.000 2.081 20 Y HA -0.236 4.311 4.550 -0.005 0.000 0.280 20 Y C 2.289 178.140 175.900 -0.082 0.000 1.163 20 Y CA 1.540 59.639 58.100 -0.002 0.000 1.135 20 Y CB -0.518 37.965 38.460 0.039 0.000 0.970 20 Y HN 0.133 nan 8.280 nan 0.000 0.498 21 N N 0.870 119.522 118.700 -0.082 0.000 2.120 21 N HA -0.171 4.566 4.740 -0.004 0.000 0.188 21 N C 0.950 176.352 175.510 -0.181 0.000 1.024 21 N CA 1.244 54.197 53.050 -0.161 0.000 0.852 21 N CB -0.635 37.809 38.487 -0.073 0.000 1.003 21 N HN 0.609 nan 8.380 nan 0.000 0.424 25 T N 1.633 116.069 114.554 -0.197 0.000 2.684 25 T HA -0.214 4.133 4.350 -0.004 0.000 0.267 25 T C 1.474 176.150 174.700 -0.039 0.000 1.036 25 T CA 1.967 64.014 62.100 -0.088 0.000 1.148 25 T CB -0.447 68.382 68.868 -0.065 0.000 0.863 25 T HN 0.248 nan 8.240 nan 0.000 0.436 26 Y N 1.624 121.804 120.300 -0.200 0.000 2.151 26 Y HA -0.196 4.352 4.550 -0.002 0.000 0.284 26 Y C 1.832 177.734 175.900 0.003 0.000 1.166 26 Y CA 0.974 58.992 58.100 -0.137 0.000 1.163 26 Y CB -0.728 37.604 38.460 -0.213 0.000 0.974 26 Y HN 0.122 nan 8.280 nan 0.000 0.511 27 F N 0.205 119.997 119.950 -0.263 0.000 2.126 27 F HA -0.197 4.327 4.527 -0.005 0.000 0.299 27 F C 2.583 178.236 175.800 -0.244 0.000 1.096 27 F CA 1.722 59.518 58.000 -0.340 0.000 1.255 27 F CB -1.578 37.304 39.000 -0.197 0.000 0.997 27 F HN 0.019 nan 8.300 nan 0.000 0.479 28 T N 0.073 114.651 114.554 0.040 0.000 2.708 28 T HA -0.125 4.223 4.350 -0.004 0.000 0.266 28 T C 2.377 177.055 174.700 -0.036 0.000 1.037 28 T CA 1.419 63.517 62.100 -0.004 0.000 1.146 28 T CB -0.665 68.200 68.868 -0.004 0.000 0.865 28 T HN 0.033 nan 8.240 nan 0.000 0.435 29 V N 2.414 122.303 119.914 -0.043 0.000 2.324 29 V HA -0.209 3.909 4.120 -0.004 0.000 0.250 29 V C 1.988 178.040 176.094 -0.070 0.000 1.060 29 V CA 1.642 63.920 62.300 -0.038 0.000 1.042 29 V CB -0.636 31.189 31.823 0.003 0.000 0.650 29 V HN 0.589 nan 8.190 nan 0.000 0.450 30 N N -0.212 118.399 118.700 -0.147 0.000 2.461 30 N HA 0.084 4.822 4.740 -0.004 0.000 0.188 30 N C 1.323 176.760 175.510 -0.122 0.000 1.134 30 N CA 0.538 53.491 53.050 -0.161 0.000 0.878 30 N CB 0.249 38.556 38.487 -0.300 0.000 0.972 30 N HN 0.618 nan 8.380 nan 0.000 0.456 31 G N 1.302 110.047 108.800 -0.092 0.000 2.198 31 G HA2 -0.272 3.686 3.960 -0.004 0.000 0.260 31 G HA3 -0.272 3.686 3.960 -0.004 0.000 0.260 31 G C 0.572 175.414 174.900 -0.098 0.000 1.025 31 G CA 0.676 45.730 45.100 -0.077 0.000 0.769 31 G HN 0.349 nan 8.290 nan 0.000 0.507 32 V N -1.963 117.873 119.914 -0.131 0.000 3.121 32 V HA 0.461 4.579 4.120 -0.004 0.000 0.344 32 V C 1.674 177.664 176.094 -0.173 0.000 1.390 32 V CA 0.912 63.104 62.300 -0.181 0.000 1.177 32 V CB 0.691 32.346 31.823 -0.280 0.000 1.163 32 V HN 0.454 nan 8.190 nan 0.000 0.484 33 E N 1.899 122.050 120.200 -0.082 0.000 2.358 33 E HA 0.017 4.364 4.350 -0.004 0.000 0.195 33 E C 1.723 178.303 176.600 -0.034 0.000 1.010 33 E CA 1.366 57.751 56.400 -0.026 0.000 0.856 33 E CB -0.079 29.639 29.700 0.029 0.000 0.795 33 E HN 0.573 nan 8.360 nan 0.000 0.504 34 G N 0.626 109.396 108.800 -0.050 0.000 2.813 34 G HA2 0.065 4.022 3.960 -0.004 0.000 0.209 34 G HA3 0.065 4.022 3.960 -0.004 0.000 0.209 34 G C 1.263 176.133 174.900 -0.048 0.000 1.150 34 G CA 0.272 45.350 45.100 -0.037 0.000 0.785 34 G HN 0.217 nan 8.290 nan 0.000 0.535 35 V N 0.333 120.196 119.914 -0.084 0.000 3.451 35 V HA 0.377 4.495 4.120 -0.004 0.000 0.288 35 V C 0.101 176.122 176.094 -0.122 0.000 1.502 35 V CA -0.034 62.210 62.300 -0.093 0.000 1.026 35 V CB 0.408 32.164 31.823 -0.112 0.000 0.840 35 V HN 0.198 nan 8.190 nan 0.000 0.437 36 I N 1.532 121.994 120.570 -0.179 0.000 2.359 36 I HA 0.498 4.665 4.170 -0.004 0.000 0.284 36 I C 0.855 176.945 176.117 -0.045 0.000 1.018 36 I CA -0.355 60.820 61.300 -0.208 0.000 1.173 36 I CB 1.155 38.793 38.000 -0.604 0.000 1.326 36 I HN 0.195 nan 8.210 nan 0.000 0.462 37 G N 4.662 113.486 108.800 0.039 0.000 2.527 37 G HA2 0.634 4.592 3.960 -0.004 0.000 0.248 37 G HA3 0.634 4.592 3.960 -0.004 0.000 0.248 37 G C -0.558 174.449 174.900 0.177 0.000 1.231 37 G CA -0.192 44.971 45.100 0.106 0.000 0.838 37 G HN 0.767 nan 8.290 nan 0.000 0.570 38 A N 0.353 123.308 122.820 0.225 0.000 2.517 38 A HA 0.741 5.059 4.320 -0.004 0.000 0.297 38 A C -0.595 177.229 177.584 0.400 0.000 1.050 38 A CA -0.183 52.060 52.037 0.343 0.000 0.694 38 A CB 1.651 20.861 19.000 0.350 0.000 1.277 38 A HN 2.150 nan 8.150 nan 0.000 0.400 39 V N -0.696 119.468 119.914 0.416 0.000 3.049 39 V HA 0.910 5.028 4.120 -0.004 0.000 0.309 39 V C -1.052 175.087 176.094 0.075 0.000 1.148 39 V CA -0.909 61.550 62.300 0.265 0.000 0.990 39 V CB 1.680 33.584 31.823 0.134 0.000 1.039 39 V HN 1.360 nan 8.190 nan 0.000 0.430 40 F N 2.700 122.414 119.950 -0.394 0.000 2.493 40 F HA 0.811 5.336 4.527 -0.005 0.000 0.329 40 F C -0.895 174.741 175.800 -0.273 0.000 1.126 40 F CA -0.187 57.454 58.000 -0.598 0.000 0.937 40 F CB 1.811 40.070 39.000 -1.234 0.000 1.146 40 F HN 0.798 nan 8.300 nan 0.000 0.442 41 D N 5.852 125.840 120.400 -0.687 0.000 2.375 41 D HA 0.195 4.833 4.640 -0.004 0.000 0.259 41 D C -0.739 175.190 176.300 -0.618 0.000 1.235 41 D CA -0.000 53.736 54.000 -0.440 0.000 0.924 41 D CB 0.416 41.080 40.800 -0.226 0.000 1.143 41 D HN 0.757 nan 8.370 nan 0.000 0.529 42 E N 2.017 121.854 120.200 -0.606 0.000 2.252 42 E HA -0.232 4.116 4.350 -0.004 0.000 0.218 42 E C 0.902 177.222 176.600 -0.466 0.000 1.253 42 E CA 0.676 56.858 56.400 -0.362 0.000 0.705 42 E CB -1.257 28.339 29.700 -0.173 0.000 1.172 42 E HN 0.905 nan 8.360 nan 0.000 0.369 43 G N -1.595 106.659 108.800 -0.911 0.000 2.253 43 G HA2 -0.356 3.601 3.960 -0.004 0.000 0.251 43 G HA3 -0.356 3.601 3.960 -0.004 0.000 0.251 43 G C 0.399 175.057 174.900 -0.403 0.000 0.998 43 G CA 0.076 44.908 45.100 -0.447 0.000 0.621 43 G HN 0.419 nan 8.290 nan 0.000 0.524 44 V N 2.320 121.941 119.914 -0.489 0.000 2.432 44 V HA 0.545 4.662 4.120 -0.004 0.000 0.271 44 V C 0.702 176.635 176.094 -0.267 0.000 1.046 44 V CA -0.278 61.862 62.300 -0.267 0.000 0.945 44 V CB 1.392 33.105 31.823 -0.182 0.000 0.992 44 V HN 0.326 nan 8.190 nan 0.000 0.471 45 I N 4.403 124.947 120.570 -0.044 0.000 2.336 45 I HA 0.384 4.551 4.170 -0.004 0.000 0.292 45 I C 0.191 176.408 176.117 0.167 0.000 0.991 45 I CA 0.057 61.434 61.300 0.129 0.000 1.227 45 I CB 1.702 39.901 38.000 0.332 0.000 1.366 45 I HN 0.526 nan 8.210 nan 0.000 0.466 46 T N 7.358 122.029 114.554 0.195 0.000 2.809 46 T HA 0.563 4.910 4.350 -0.004 0.000 0.284 46 T C -0.255 174.617 174.700 0.287 0.000 0.992 46 T CA -0.497 61.729 62.100 0.209 0.000 0.957 46 T CB 0.908 69.855 68.868 0.131 0.000 0.942 46 T HN 0.258 nan 8.240 nan 0.000 0.439 47 L N 3.471 124.901 121.223 0.345 0.000 2.331 47 L HA 0.675 5.012 4.340 -0.004 0.000 0.275 47 L C 0.410 177.494 176.870 0.355 0.000 1.022 47 L CA -1.021 54.030 54.840 0.351 0.000 0.812 47 L CB 1.390 43.665 42.059 0.359 0.000 1.257 47 L HN 0.350 nan 8.230 nan 0.000 0.435 48 R N 1.964 122.620 120.500 0.261 0.000 2.513 48 R HA 0.685 5.022 4.340 -0.004 0.000 0.301 48 R C -1.510 174.902 176.300 0.186 0.000 0.968 48 R CA -0.712 55.527 56.100 0.232 0.000 0.872 48 R CB 2.666 33.061 30.300 0.159 0.000 1.177 48 R HN 0.313 nan 8.270 nan 0.000 0.444 49 V N 4.357 124.410 119.914 0.230 0.000 2.588 49 V HA 0.349 4.467 4.120 -0.004 0.000 0.304 49 V C -2.305 173.867 176.094 0.130 0.000 1.042 49 V CA -2.420 59.972 62.300 0.153 0.000 0.877 49 V CB 2.219 34.165 31.823 0.205 0.000 0.996 49 V HN 0.611 nan 8.190 nan 0.000 0.425 50 P HA 0.167 nan 4.420 nan 0.000 0.268 50 P C 0.766 178.117 177.300 0.086 0.000 1.205 50 P CA 0.223 63.366 63.100 0.072 0.000 0.771 50 P CB 0.730 32.449 31.700 0.032 0.000 0.858 51 S N 1.795 117.584 115.700 0.150 0.000 2.400 51 S HA -0.197 4.271 4.470 -0.004 0.000 0.232 51 S C 1.709 176.405 174.600 0.159 0.000 1.025 51 S CA 1.455 59.810 58.200 0.259 0.000 0.993 51 S CB -0.562 62.812 63.200 0.290 0.000 0.808 51 S HN 0.642 nan 8.310 nan 0.000 0.478 52 E N 1.587 121.837 120.200 0.083 0.000 2.160 52 E HA -0.126 4.221 4.350 -0.004 0.000 0.195 52 E C 1.654 178.250 176.600 -0.007 0.000 0.991 52 E CA 1.298 57.723 56.400 0.041 0.000 0.810 52 E CB -0.393 29.319 29.700 0.021 0.000 0.742 52 E HN 0.325 nan 8.360 nan 0.000 0.466 53 V N 0.118 120.008 119.914 -0.041 0.000 2.535 53 V HA -0.086 4.032 4.120 -0.004 0.000 0.246 53 V C 2.319 178.301 176.094 -0.187 0.000 1.045 53 V CA 1.395 63.638 62.300 -0.095 0.000 1.058 53 V CB -0.280 31.488 31.823 -0.091 0.000 0.689 53 V HN 0.273 nan 8.190 nan 0.000 0.461 54 L N -1.859 119.179 121.223 -0.308 0.000 2.249 54 L HA 0.222 4.560 4.340 -0.004 0.000 0.207 54 L C 0.182 176.523 176.870 -0.880 0.000 1.090 54 L CA 0.741 55.155 54.840 -0.710 0.000 0.802 54 L CB 0.057 41.461 42.059 -1.092 0.000 0.947 54 L HN 0.233 nan 8.230 nan 0.000 0.453 55 F N -0.929 119.015 119.950 -0.011 0.000 2.599 55 F HA 0.645 5.170 4.527 -0.004 0.000 0.311 55 F C 0.262 176.059 175.800 -0.005 0.000 1.076 55 F CA -1.312 56.682 58.000 -0.011 0.000 0.937 55 F CB 0.999 39.989 39.000 -0.017 0.000 1.282 55 F HN -0.322 nan 8.300 nan 0.000 0.460 56 A N 2.324 125.260 122.820 0.194 0.000 2.371 56 A HA 0.654 4.971 4.320 -0.004 0.000 0.257 56 A C -2.437 175.219 177.584 0.120 0.000 1.089 56 A CA -1.497 50.611 52.037 0.119 0.000 0.794 56 A CB -0.365 18.687 19.000 0.086 0.000 1.029 56 A HN 0.457 nan 8.150 nan 0.000 0.488 57 P HA 0.200 nan 4.420 nan 0.000 0.268 57 P C 0.827 178.170 177.300 0.072 0.000 1.204 57 P CA 1.451 64.591 63.100 0.067 0.000 0.768 57 P CB 0.776 32.505 31.700 0.050 0.000 0.842 58 G N 1.244 110.086 108.800 0.069 0.000 2.179 58 G HA2 -0.095 3.862 3.960 -0.004 0.000 0.260 58 G HA3 -0.095 3.862 3.960 -0.004 0.000 0.260 58 G C 0.220 175.236 174.900 0.194 0.000 0.977 58 G CA 0.153 45.328 45.100 0.125 0.000 0.641 58 G HN 0.929 nan 8.290 nan 0.000 0.533 59 A N -0.812 122.074 122.820 0.110 0.000 2.354 59 A HA 0.910 5.228 4.320 -0.004 0.000 0.321 59 A C 1.089 178.652 177.584 -0.036 0.000 1.125 59 A CA 0.306 52.420 52.037 0.127 0.000 0.799 59 A CB 1.880 20.960 19.000 0.134 0.000 1.293 59 A HN 1.504 nan 8.150 nan 0.000 0.452 60 V N -1.769 118.120 119.914 -0.041 0.000 3.556 60 V HA 0.291 4.408 4.120 -0.004 0.000 0.287 60 V C 0.213 176.314 176.094 0.011 0.000 1.422 60 V CA 0.227 62.384 62.300 -0.238 0.000 1.038 60 V CB -0.784 30.817 31.823 -0.371 0.000 0.850 60 V HN 0.665 nan 8.190 nan 0.000 0.437 61 E N 1.301 121.593 120.200 0.153 0.000 2.349 61 E HA 0.578 4.926 4.350 -0.004 0.000 0.262 61 E C -0.364 176.427 176.600 0.319 0.000 1.088 61 E CA -0.463 56.059 56.400 0.204 0.000 0.899 61 E CB 1.090 30.872 29.700 0.137 0.000 1.044 61 E HN 0.392 nan 8.360 nan 0.000 0.420 62 L N 1.780 123.128 121.223 0.207 0.000 2.453 62 L HA 0.222 4.560 4.340 -0.004 0.000 0.272 62 L C 0.390 177.258 176.870 -0.002 0.000 1.182 62 L CA -0.317 54.536 54.840 0.022 0.000 0.858 62 L CB 0.365 42.365 42.059 -0.098 0.000 1.120 62 L HN 0.531 nan 8.230 nan 0.000 0.474 63 A N 4.809 127.586 122.820 -0.071 0.000 2.286 63 A HA 0.474 4.792 4.320 -0.004 0.000 0.286 63 A C -1.545 175.997 177.584 -0.070 0.000 1.097 63 A CA -1.328 50.685 52.037 -0.040 0.000 0.821 63 A CB 0.195 19.169 19.000 -0.042 0.000 1.076 63 A HN 0.627 nan 8.150 nan 0.000 0.490 64 P HA -0.128 nan 4.420 nan 0.000 0.216 64 P C 1.364 178.621 177.300 -0.072 0.000 1.150 64 P CA 1.885 64.957 63.100 -0.047 0.000 0.843 64 P CB 0.069 31.753 31.700 -0.027 0.000 0.787 65 G N -0.736 108.018 108.800 -0.076 0.000 2.776 65 G HA2 0.020 3.977 3.960 -0.004 0.000 0.209 65 G HA3 0.020 3.977 3.960 -0.004 0.000 0.209 65 G C 1.355 176.177 174.900 -0.130 0.000 1.145 65 G CA 0.553 45.600 45.100 -0.088 0.000 0.791 65 G HN 0.347 nan 8.290 nan 0.000 0.530 66 A N 0.503 123.220 122.820 -0.172 0.000 2.132 66 A HA 0.138 4.456 4.320 -0.004 0.000 0.213 66 A C 1.927 179.362 177.584 -0.249 0.000 1.154 66 A CA 1.167 53.059 52.037 -0.242 0.000 0.753 66 A CB -0.017 18.789 19.000 -0.323 0.000 0.826 66 A HN 0.208 nan 8.150 nan 0.000 0.469 67 D N 0.248 120.532 120.400 -0.193 0.000 2.126 67 D HA -0.217 4.421 4.640 -0.004 0.000 0.190 67 D C 2.018 178.229 176.300 -0.148 0.000 1.001 67 D CA 1.572 55.473 54.000 -0.165 0.000 0.841 67 D CB -0.286 40.460 40.800 -0.090 0.000 0.949 67 D HN 0.486 nan 8.370 nan 0.000 0.446 68 R N 0.310 120.734 120.500 -0.127 0.000 2.073 68 R HA -0.106 4.232 4.340 -0.004 0.000 0.234 68 R C 2.256 178.469 176.300 -0.146 0.000 1.134 68 R CA 1.030 57.062 56.100 -0.114 0.000 0.952 68 R CB -0.292 29.944 30.300 -0.106 0.000 0.850 68 R HN 0.053 nan 8.270 nan 0.000 0.433 69 V N 1.222 121.026 119.914 -0.183 0.000 2.358 69 V HA -0.231 3.887 4.120 -0.004 0.000 0.246 69 V C 2.339 178.304 176.094 -0.214 0.000 1.047 69 V CA 1.574 63.740 62.300 -0.223 0.000 1.035 69 V CB -0.341 31.349 31.823 -0.221 0.000 0.658 69 V HN 0.335 nan 8.190 nan 0.000 0.452 70 L N 0.048 121.119 121.223 -0.253 0.000 2.017 70 L HA -0.156 4.182 4.340 -0.004 0.000 0.208 70 L C 2.771 179.602 176.870 -0.065 0.000 1.073 70 L CA 1.634 56.278 54.840 -0.326 0.000 0.745 70 L CB -0.865 40.640 42.059 -0.923 0.000 0.894 70 L HN 0.359 nan 8.230 nan 0.000 0.432 71 A N -0.386 122.419 122.820 -0.024 0.000 1.908 71 A HA -0.228 4.090 4.320 -0.004 0.000 0.218 71 A C 2.358 179.997 177.584 0.091 0.000 1.181 71 A CA 2.457 54.557 52.037 0.105 0.000 0.627 71 A CB -0.975 18.060 19.000 0.059 0.000 0.818 71 A HN 0.405 nan 8.150 nan 0.000 0.445 72 T N 0.486 115.041 114.554 0.003 0.000 2.684 72 T HA -0.116 4.232 4.350 -0.004 0.000 0.267 72 T C 1.797 176.549 174.700 0.087 0.000 1.036 72 T CA 1.587 63.697 62.100 0.016 0.000 1.148 72 T CB -0.402 68.360 68.868 -0.176 0.000 0.863 72 T HN 0.392 nan 8.240 nan 0.000 0.436 73 L N 0.784 121.953 121.223 -0.089 0.000 2.093 73 L HA -0.071 4.267 4.340 -0.004 0.000 0.208 73 L C 2.695 179.332 176.870 -0.388 0.000 1.085 73 L CA 1.269 55.857 54.840 -0.420 0.000 0.755 73 L CB -0.517 41.191 42.059 -0.585 0.000 0.904 73 L HN 0.246 nan 8.230 nan 0.000 0.435 74 K N 0.329 120.864 120.400 0.224 0.000 2.032 74 K HA -0.229 4.088 4.320 -0.004 0.000 0.209 74 K C 1.582 178.282 176.600 0.167 0.000 1.048 74 K CA 2.034 58.559 56.287 0.397 0.000 0.927 74 K CB -0.040 32.668 32.500 0.346 0.000 0.712 74 K HN 0.215 nan 8.250 nan 0.000 0.441 75 D N 0.844 121.317 120.400 0.122 0.000 2.183 75 D HA -0.132 4.506 4.640 -0.004 0.000 0.203 75 D C 1.876 178.164 176.300 -0.020 0.000 0.969 75 D CA 0.646 54.693 54.000 0.078 0.000 0.842 75 D CB -0.137 40.737 40.800 0.123 0.000 0.957 75 D HN 0.207 nan 8.370 nan 0.000 0.484 76 L N 0.083 121.274 121.223 -0.054 0.000 2.017 76 L HA -0.148 4.190 4.340 -0.004 0.000 0.208 76 L C 1.892 178.797 176.870 0.058 0.000 1.073 76 L CA 1.620 56.386 54.840 -0.122 0.000 0.745 76 L CB -0.627 41.412 42.059 -0.034 0.000 0.894 76 L HN -0.151 nan 8.230 nan 0.000 0.432 77 F N -0.075 119.904 119.950 0.049 0.000 2.146 77 F HA -0.093 4.432 4.527 -0.004 0.000 0.298 77 F C 2.456 178.272 175.800 0.027 0.000 1.096 77 F CA 0.958 58.969 58.000 0.018 0.000 1.275 77 F CB -1.099 37.892 39.000 -0.015 0.000 1.008 77 F HN 0.068 nan 8.300 nan 0.000 0.480 78 I N -0.389 120.314 120.570 0.222 0.000 2.226 78 I HA -0.267 3.900 4.170 -0.004 0.000 0.245 78 I C 2.473 178.630 176.117 0.067 0.000 1.100 78 I CA 1.082 62.458 61.300 0.126 0.000 1.374 78 I CB -0.244 37.814 38.000 0.097 0.000 1.057 78 I HN -0.009 nan 8.210 nan 0.000 0.413 79 R N 0.511 121.029 120.500 0.030 0.000 2.127 79 R HA 0.087 4.425 4.340 -0.004 0.000 0.217 79 R C 0.748 177.047 176.300 -0.001 0.000 1.074 79 R CA 0.632 56.723 56.100 -0.015 0.000 0.991 79 R CB -0.261 29.986 30.300 -0.089 0.000 0.895 79 R HN 0.157 nan 8.270 nan 0.000 0.450 80 R N 1.587 122.105 120.500 0.031 0.000 3.436 80 R HA 0.227 4.564 4.340 -0.004 0.000 0.247 80 R C 0.944 177.281 176.300 0.061 0.000 1.434 80 R CA -0.092 56.033 56.100 0.042 0.000 1.543 80 R CB 0.098 30.429 30.300 0.052 0.000 1.289 80 R HN 0.098 nan 8.270 nan 0.000 0.664 81 R N 0.935 121.460 120.500 0.041 0.000 2.189 81 R HA -0.115 4.223 4.340 -0.004 0.000 0.223 81 R C 1.640 177.953 176.300 0.022 0.000 1.092 81 R CA 1.156 57.277 56.100 0.035 0.000 0.989 81 R CB 0.283 30.599 30.300 0.026 0.000 0.876 81 R HN 0.417 nan 8.270 nan 0.000 0.457 82 E N 0.970 121.183 120.200 0.022 0.000 2.418 82 E HA -0.112 4.236 4.350 -0.004 0.000 0.197 82 E C -0.192 176.416 176.600 0.013 0.000 1.026 82 E CA 0.648 57.057 56.400 0.017 0.000 0.862 82 E CB 0.158 29.870 29.700 0.020 0.000 0.799 82 E HN 0.147 nan 8.360 nan 0.000 0.518 83 Q N 1.792 121.601 119.800 0.016 0.000 2.279 83 Q HA 0.250 4.587 4.340 -0.004 0.000 0.256 83 Q C -0.440 175.527 176.000 -0.054 0.000 0.937 83 Q CA -0.466 55.337 55.803 -0.000 0.000 0.933 83 Q CB 0.926 29.683 28.738 0.032 0.000 1.189 83 Q HN 0.091 nan 8.270 nan 0.000 0.417 84 N N 2.103 120.770 118.700 -0.055 0.000 2.529 84 N HA 0.344 5.082 4.740 -0.004 0.000 0.278 84 N C -0.440 174.987 175.510 -0.139 0.000 1.146 84 N CA -0.100 52.898 53.050 -0.087 0.000 0.980 84 N CB 0.810 39.266 38.487 -0.053 0.000 1.124 84 N HN 0.408 nan 8.380 nan 0.000 0.458 85 I N 1.696 122.142 120.570 -0.207 0.000 2.420 85 I HA 0.246 4.413 4.170 -0.004 0.000 0.282 85 I C -0.527 175.496 176.117 -0.157 0.000 1.019 85 I CA -0.500 60.626 61.300 -0.291 0.000 1.130 85 I CB 0.832 38.422 38.000 -0.683 0.000 1.262 85 I HN 0.264 nan 8.210 nan 0.000 0.454 86 N N 7.050 125.701 118.700 -0.081 0.000 2.469 86 N HA 0.525 5.263 4.740 -0.004 0.000 0.253 86 N C -0.794 174.668 175.510 -0.080 0.000 0.970 86 N CA -0.461 52.551 53.050 -0.062 0.000 0.940 86 N CB 1.353 39.819 38.487 -0.035 0.000 1.128 86 N HN 0.445 nan 8.380 nan 0.000 0.503 87 I N 2.127 122.622 120.570 -0.125 0.000 2.395 87 I HA 0.206 4.374 4.170 -0.004 0.000 0.289 87 I C 0.101 176.084 176.117 -0.223 0.000 1.023 87 I CA -0.229 60.917 61.300 -0.257 0.000 1.350 87 I CB 0.770 38.645 38.000 -0.208 0.000 1.409 87 I HN 0.260 nan 8.210 nan 0.000 0.507 88 K N 4.657 124.890 120.400 -0.278 0.000 2.507 88 K HA 0.490 4.807 4.320 -0.004 0.000 0.252 88 K C -0.346 175.984 176.600 -0.449 0.000 0.943 88 K CA -0.562 55.512 56.287 -0.354 0.000 0.808 88 K CB 2.114 34.450 32.500 -0.274 0.000 1.142 88 K HN 0.774 nan 8.250 nan 0.000 0.426 89 G N 2.919 111.426 108.800 -0.489 0.000 2.322 89 G HA2 0.569 4.527 3.960 -0.004 0.000 0.309 89 G HA3 0.569 4.527 3.960 -0.004 0.000 0.309 89 G C -0.975 173.604 174.900 -0.535 0.000 1.121 89 G CA -0.246 44.644 45.100 -0.349 0.000 0.886 89 G HN 0.336 nan 8.290 nan 0.000 0.447 90 F N 0.583 120.481 119.950 -0.087 0.000 2.579 90 F HA 0.705 5.230 4.527 -0.003 0.000 0.324 90 F C 0.857 176.589 175.800 -0.112 0.000 1.058 90 F CA -0.594 57.340 58.000 -0.109 0.000 0.944 90 F CB 2.832 41.790 39.000 -0.070 0.000 1.245 90 F HN 0.598 nan 8.300 nan 0.000 0.477 91 T N -2.555 112.037 114.554 0.064 0.000 2.888 91 T HA 0.561 4.909 4.350 -0.004 0.000 0.288 91 T C -0.747 173.957 174.700 0.007 0.000 1.063 91 T CA -0.925 61.172 62.100 -0.005 0.000 1.010 91 T CB 1.796 70.610 68.868 -0.090 0.000 1.214 91 T HN 0.480 nan 8.240 nan 0.000 0.533 92 D N -0.104 120.292 120.400 -0.007 0.000 2.403 92 D HA 0.191 4.829 4.640 -0.004 0.000 0.278 92 D C 0.423 176.704 176.300 -0.032 0.000 1.230 92 D CA -0.376 53.618 54.000 -0.009 0.000 1.062 92 D CB -0.055 40.744 40.800 -0.001 0.000 1.119 92 D HN 0.665 nan 8.370 nan 0.000 0.557 93 D N -1.385 119.001 120.400 -0.023 0.000 2.388 93 D HA 0.060 4.698 4.640 -0.004 0.000 0.221 93 D C -0.215 176.074 176.300 -0.019 0.000 1.133 93 D CA -0.444 53.538 54.000 -0.030 0.000 0.831 93 D CB -0.510 40.278 40.800 -0.020 0.000 0.962 93 D HN 0.103 nan 8.370 nan 0.000 0.502 94 V N 1.880 121.785 119.914 -0.015 0.000 2.455 94 V HA 0.087 4.204 4.120 -0.004 0.000 0.273 94 V C 0.512 176.603 176.094 -0.005 0.000 1.045 94 V CA -0.575 61.722 62.300 -0.005 0.000 0.976 94 V CB 1.092 32.914 31.823 -0.001 0.000 0.993 94 V HN 0.115 nan 8.190 nan 0.000 0.475 95 Q N 6.038 125.841 119.800 0.005 0.000 2.392 95 Q HA 0.273 4.611 4.340 -0.004 0.000 0.262 95 Q C -1.897 174.119 176.000 0.026 0.000 1.003 95 Q CA -1.517 54.295 55.803 0.015 0.000 0.888 95 Q CB 0.078 28.831 28.738 0.024 0.000 1.260 95 Q HN 0.518 nan 8.270 nan 0.000 0.435 96 P HA 0.044 nan 4.420 nan 0.000 0.271 96 P C -0.460 176.874 177.300 0.057 0.000 1.244 96 P CA -0.191 62.951 63.100 0.070 0.000 0.793 96 P CB 0.461 32.239 31.700 0.130 0.000 0.984 97 S N 0.096 115.829 115.700 0.055 0.000 2.558 97 S HA 0.138 4.605 4.470 -0.004 0.000 0.288 97 S C 1.648 176.263 174.600 0.025 0.000 1.318 97 S CA 0.160 58.379 58.200 0.032 0.000 1.056 97 S CB 0.315 63.529 63.200 0.025 0.000 0.853 97 S HN 0.572 nan 8.310 nan 0.000 0.505 98 A N 3.129 125.959 122.820 0.016 0.000 2.125 98 A HA -0.148 4.169 4.320 -0.004 0.000 0.219 98 A C 1.708 179.291 177.584 -0.003 0.000 1.156 98 A CA 1.642 53.685 52.037 0.011 0.000 0.671 98 A CB -0.717 18.289 19.000 0.010 0.000 0.794 98 A HN 0.936 nan 8.150 nan 0.000 0.459 99 N N -0.064 118.630 118.700 -0.009 0.000 2.446 99 N HA 0.295 5.033 4.740 -0.004 0.000 0.179 99 N C 0.650 176.126 175.510 -0.056 0.000 1.054 99 N CA 0.674 53.709 53.050 -0.026 0.000 0.905 99 N CB -0.292 38.183 38.487 -0.020 0.000 0.973 99 N HN 0.354 nan 8.380 nan 0.000 0.448 100 A N 1.263 124.048 122.820 -0.059 0.000 2.313 100 A HA 0.280 4.598 4.320 -0.004 0.000 0.261 100 A C 1.283 178.715 177.584 -0.252 0.000 1.090 100 A CA -0.562 51.390 52.037 -0.141 0.000 0.807 100 A CB 0.321 19.289 19.000 -0.054 0.000 1.055 100 A HN 0.517 nan 8.150 nan 0.000 0.492 101 R N -0.305 119.874 120.500 -0.535 0.000 2.323 101 R HA 0.077 4.414 4.340 -0.004 0.000 0.198 101 R C -1.103 174.923 176.300 -0.457 0.000 0.988 101 R CA 0.356 56.154 56.100 -0.504 0.000 1.041 101 R CB -0.334 29.661 30.300 -0.508 0.000 0.926 101 R HN 0.372 nan 8.270 nan 0.000 0.476 102 F N 1.314 121.265 119.950 0.002 0.000 2.410 102 F HA 0.389 4.914 4.527 -0.004 0.000 0.349 102 F C 1.117 176.926 175.800 0.014 0.000 1.117 102 F CA -1.478 56.525 58.000 0.005 0.000 1.104 102 F CB 1.589 40.585 39.000 -0.007 0.000 1.122 102 F HN -0.294 nan 8.300 nan 0.000 0.483 103 K N 0.908 121.419 120.400 0.186 0.000 2.097 103 K HA -0.075 4.242 4.320 -0.004 0.000 0.206 103 K C -0.307 176.371 176.600 0.130 0.000 1.049 103 K CA 1.620 57.980 56.287 0.123 0.000 0.933 103 K CB -0.067 32.498 32.500 0.109 0.000 0.717 103 K HN 0.916 nan 8.250 nan 0.000 0.442 104 D N -4.269 116.225 120.400 0.156 0.000 2.809 104 D HA 0.083 4.721 4.640 -0.004 0.000 0.336 104 D C -0.271 176.073 176.300 0.075 0.000 1.367 104 D CA -0.707 53.366 54.000 0.122 0.000 0.815 104 D CB -0.263 40.642 40.800 0.175 0.000 1.381 104 D HN -0.305 nan 8.370 nan 0.000 0.471 105 N N -0.905 117.787 118.700 -0.014 0.000 2.396 105 N HA 0.031 4.769 4.740 -0.004 0.000 0.180 105 N C 1.099 176.499 175.510 -0.183 0.000 1.028 105 N CA 0.522 53.489 53.050 -0.137 0.000 0.893 105 N CB -0.225 38.142 38.487 -0.201 0.000 0.967 105 N HN 0.463 nan 8.380 nan 0.000 0.440 106 W N 1.983 123.257 121.300 -0.043 0.000 2.355 106 W HA -0.076 4.582 4.660 -0.002 0.000 0.309 106 W C 2.304 178.775 176.519 -0.079 0.000 1.206 106 W CA 0.595 57.906 57.345 -0.057 0.000 1.284 106 W CB -0.202 29.239 29.460 -0.032 0.000 1.145 106 W HN 0.119 nan 8.180 nan 0.000 0.502 107 E N -0.011 120.296 120.200 0.179 0.000 2.047 107 E HA -0.202 4.145 4.350 -0.004 0.000 0.191 107 E C 2.104 178.628 176.600 -0.127 0.000 0.987 107 E CA 1.702 58.144 56.400 0.070 0.000 0.799 107 E CB -0.705 29.085 29.700 0.152 0.000 0.752 107 E HN 0.078 nan 8.360 nan 0.000 0.449 108 V N 1.940 121.718 119.914 -0.227 0.000 2.252 108 V HA -0.325 3.792 4.120 -0.004 0.000 0.249 108 V C 2.687 178.544 176.094 -0.395 0.000 1.056 108 V CA 2.330 64.345 62.300 -0.475 0.000 1.022 108 V CB -0.825 30.784 31.823 -0.358 0.000 0.641 108 V HN 0.384 nan 8.190 nan 0.000 0.445 109 S N 0.767 116.303 115.700 -0.273 0.000 2.383 109 S HA -0.097 4.370 4.470 -0.004 0.000 0.227 109 S C 2.085 176.557 174.600 -0.213 0.000 1.026 109 S CA 1.268 59.307 58.200 -0.267 0.000 0.981 109 S CB -0.524 62.520 63.200 -0.260 0.000 0.818 109 S HN 0.592 nan 8.310 nan 0.000 0.472 110 A N 2.005 124.749 122.820 -0.126 0.000 1.902 110 A HA 0.165 4.483 4.320 -0.004 0.000 0.217 110 A C 2.330 179.855 177.584 -0.098 0.000 1.181 110 A CA 1.391 53.385 52.037 -0.072 0.000 0.623 110 A CB -0.798 18.205 19.000 0.004 0.000 0.818 110 A HN 0.550 nan 8.150 nan 0.000 0.443 111 L N -1.454 119.676 121.223 -0.155 0.000 2.109 111 L HA -0.100 4.238 4.340 -0.004 0.000 0.207 111 L C 2.821 179.588 176.870 -0.171 0.000 1.086 111 L CA 1.021 55.776 54.840 -0.141 0.000 0.760 111 L CB -0.467 41.487 42.059 -0.174 0.000 0.910 111 L HN 0.324 nan 8.230 nan 0.000 0.437 112 R N -0.311 119.990 120.500 -0.332 0.000 2.083 112 R HA -0.144 4.194 4.340 -0.004 0.000 0.237 112 R C 2.535 178.791 176.300 -0.074 0.000 1.137 112 R CA 1.751 57.583 56.100 -0.445 0.000 0.951 112 R CB -0.371 29.368 30.300 -0.935 0.000 0.851 112 R HN 0.255 nan 8.270 nan 0.000 0.434 113 S N 0.228 115.875 115.700 -0.088 0.000 2.356 113 S HA -0.124 4.343 4.470 -0.004 0.000 0.223 113 S C 1.968 176.601 174.600 0.055 0.000 1.032 113 S CA 1.187 59.381 58.200 -0.011 0.000 1.005 113 S CB -0.257 62.898 63.200 -0.076 0.000 0.867 113 S HN 0.155 nan 8.310 nan 0.000 0.449 114 V N 2.794 122.728 119.914 0.032 0.000 2.490 114 V HA -0.146 3.972 4.120 -0.004 0.000 0.250 114 V C 1.836 177.997 176.094 0.111 0.000 1.061 114 V CA 1.576 63.915 62.300 0.065 0.000 1.064 114 V CB -0.592 31.255 31.823 0.040 0.000 0.670 114 V HN 0.416 nan 8.190 nan 0.000 0.461 115 N N -0.270 118.505 118.700 0.125 0.000 2.270 115 N HA -0.073 4.664 4.740 -0.004 0.000 0.181 115 N C 1.682 177.329 175.510 0.227 0.000 1.016 115 N CA 1.480 54.633 53.050 0.171 0.000 0.870 115 N CB -0.177 38.420 38.487 0.183 0.000 0.979 115 N HN 0.405 nan 8.380 nan 0.000 0.431 116 V N 1.593 121.676 119.914 0.281 0.000 2.307 116 V HA -0.177 3.940 4.120 -0.004 0.000 0.245 116 V C 2.427 178.780 176.094 0.432 0.000 1.045 116 V CA 0.996 63.504 62.300 0.346 0.000 1.024 116 V CB -0.606 31.454 31.823 0.394 0.000 0.651 116 V HN 0.182 nan 8.190 nan 0.000 0.449 117 L N 0.451 121.877 121.223 0.337 0.000 2.013 117 L HA -0.227 4.110 4.340 -0.004 0.000 0.212 117 L C 2.592 179.630 176.870 0.280 0.000 1.073 117 L CA 2.047 57.079 54.840 0.321 0.000 0.753 117 L CB -0.608 41.559 42.059 0.180 0.000 0.890 117 L HN 0.179 nan 8.230 nan 0.000 0.432 118 R N -2.007 118.613 120.500 0.200 0.000 2.105 118 R HA -0.231 4.107 4.340 -0.004 0.000 0.239 118 R C 2.253 178.620 176.300 0.112 0.000 1.135 118 R CA 1.855 58.038 56.100 0.139 0.000 0.967 118 R CB -0.759 29.609 30.300 0.114 0.000 0.861 118 R HN 0.512 nan 8.270 nan 0.000 0.442 119 Y N 0.533 120.821 120.300 -0.019 0.000 2.097 119 Y HA -0.266 4.282 4.550 -0.003 0.000 0.282 119 Y C 1.726 177.486 175.900 -0.233 0.000 1.152 119 Y CA 1.671 59.660 58.100 -0.186 0.000 1.136 119 Y CB -0.325 37.916 38.460 -0.364 0.000 0.975 119 Y HN -0.098 nan 8.280 nan 0.000 0.498 120 F N -0.254 119.828 119.950 0.221 0.000 2.186 120 F HA -0.187 4.337 4.527 -0.005 0.000 0.299 120 F C 2.231 178.051 175.800 0.034 0.000 1.090 120 F CA 1.252 59.334 58.000 0.137 0.000 1.307 120 F CB -0.861 38.332 39.000 0.322 0.000 1.019 120 F HN 0.040 nan 8.300 nan 0.000 0.489 121 L N -0.463 120.870 121.223 0.183 0.000 2.046 121 L HA -0.138 4.199 4.340 -0.004 0.000 0.208 121 L C 2.781 179.662 176.870 0.020 0.000 1.077 121 L CA 1.383 56.283 54.840 0.101 0.000 0.747 121 L CB -1.487 40.628 42.059 0.093 0.000 0.896 121 L HN 0.269 nan 8.230 nan 0.000 0.432 122 G N -0.306 108.468 108.800 -0.044 0.000 2.462 122 G HA2 -0.242 3.715 3.960 -0.004 0.000 0.220 122 G HA3 -0.242 3.715 3.960 -0.004 0.000 0.220 122 G C 1.505 176.320 174.900 -0.142 0.000 1.121 122 G CA 0.813 45.852 45.100 -0.101 0.000 0.758 122 G HN 0.490 nan 8.290 nan 0.000 0.559 123 A N -0.793 121.913 122.820 -0.190 0.000 2.275 123 A HA 0.509 4.826 4.320 -0.004 0.000 0.212 123 A C 1.892 179.460 177.584 -0.026 0.000 1.201 123 A CA 1.159 53.102 52.037 -0.156 0.000 0.843 123 A CB -0.213 18.634 19.000 -0.254 0.000 0.873 123 A HN 1.550 nan 8.150 nan 0.000 0.492 124 G N -0.826 107.979 108.800 0.008 0.000 2.179 124 G HA2 -0.160 3.798 3.960 -0.004 0.000 0.220 124 G HA3 -0.160 3.798 3.960 -0.004 0.000 0.220 124 G C 0.024 174.963 174.900 0.066 0.000 0.990 124 G CA -0.062 45.058 45.100 0.033 0.000 0.646 124 G HN 0.289 nan 8.290 nan 0.000 0.517 125 I N 1.970 122.607 120.570 0.111 0.000 2.598 125 I HA 0.129 4.297 4.170 -0.004 0.000 0.284 125 I C 1.105 177.271 176.117 0.082 0.000 1.140 125 I CA -0.293 61.083 61.300 0.126 0.000 1.420 125 I CB 0.467 38.591 38.000 0.207 0.000 1.387 125 I HN 0.308 nan 8.210 nan 0.000 0.553 126 E N 8.594 128.826 120.200 0.054 0.000 2.558 126 E HA -0.059 4.289 4.350 -0.004 0.000 0.255 126 E C -1.457 175.163 176.600 0.032 0.000 0.968 126 E CA -1.103 55.318 56.400 0.035 0.000 0.939 126 E CB 0.911 30.625 29.700 0.022 0.000 0.921 126 E HN 0.333 nan 8.360 nan 0.000 0.477 127 P HA -0.166 nan 4.420 nan 0.000 0.219 127 P C 0.614 177.923 177.300 0.015 0.000 1.146 127 P CA 1.295 64.414 63.100 0.031 0.000 0.808 127 P CB 0.182 31.900 31.700 0.030 0.000 0.779 128 A N -0.295 122.530 122.820 0.009 0.000 2.121 128 A HA -0.124 4.193 4.320 -0.004 0.000 0.218 128 A C 2.075 179.652 177.584 -0.011 0.000 1.154 128 A CA 1.006 53.044 52.037 0.000 0.000 0.679 128 A CB -0.822 18.178 19.000 0.001 0.000 0.795 128 A HN 0.136 nan 8.150 nan 0.000 0.458 129 R N -1.275 119.215 120.500 -0.017 0.000 2.297 129 R HA 0.303 4.641 4.340 -0.004 0.000 0.197 129 R C -0.425 175.834 176.300 -0.069 0.000 0.943 129 R CA 0.070 56.144 56.100 -0.044 0.000 1.038 129 R CB -0.009 30.259 30.300 -0.053 0.000 0.957 129 R HN 0.365 nan 8.270 nan 0.000 0.484 130 L N 0.861 122.059 121.223 -0.041 0.000 2.329 130 L HA 0.353 4.691 4.340 -0.004 0.000 0.279 130 L C 0.133 176.989 176.870 -0.024 0.000 1.014 130 L CA -0.615 54.200 54.840 -0.042 0.000 0.814 130 L CB 2.049 44.114 42.059 0.009 0.000 1.257 130 L HN 0.030 nan 8.230 nan 0.000 0.424 131 T N -0.285 114.249 114.554 -0.035 0.000 2.916 131 T HA 0.895 5.242 4.350 -0.004 0.000 0.292 131 T C -0.745 173.939 174.700 -0.026 0.000 1.064 131 T CA -0.877 61.209 62.100 -0.023 0.000 1.011 131 T CB 2.291 71.141 68.868 -0.030 0.000 1.152 131 T HN 0.714 nan 8.240 nan 0.000 0.510 132 A N 1.484 124.290 122.820 -0.023 0.000 2.550 132 A HA 0.636 4.954 4.320 -0.004 0.000 0.282 132 A C -0.396 177.156 177.584 -0.053 0.000 1.071 132 A CA -0.759 51.255 52.037 -0.037 0.000 0.838 132 A CB 0.838 19.849 19.000 0.017 0.000 1.361 132 A HN 0.862 nan 8.150 nan 0.000 0.408 133 T N 1.412 115.907 114.554 -0.098 0.000 2.807 133 T HA 0.610 4.957 4.350 -0.004 0.000 0.279 133 T C 0.500 175.102 174.700 -0.164 0.000 0.993 133 T CA -0.047 61.995 62.100 -0.096 0.000 0.970 133 T CB 1.770 70.587 68.868 -0.085 0.000 0.950 133 T HN 1.081 nan 8.240 nan 0.000 0.441 134 G N 1.963 110.704 108.800 -0.098 0.000 2.351 134 G HA2 0.465 4.423 3.960 -0.004 0.000 0.287 134 G HA3 0.465 4.423 3.960 -0.004 0.000 0.287 134 G C 0.421 175.269 174.900 -0.087 0.000 1.159 134 G CA -0.426 44.600 45.100 -0.123 0.000 0.929 134 G HN 0.799 nan 8.290 nan 0.000 0.435 135 L N 2.898 123.910 121.223 -0.352 0.000 2.693 135 L HA 0.255 4.593 4.340 -0.004 0.000 0.235 135 L C 1.971 178.495 176.870 -0.577 0.000 1.127 135 L CA 0.319 54.957 54.840 -0.337 0.000 0.914 135 L CB -0.239 41.578 42.059 -0.403 0.000 1.193 135 L HN 0.863 nan 8.230 nan 0.000 0.502 136 G N 1.595 110.047 108.800 -0.581 0.000 2.634 136 G HA2 -0.391 3.566 3.960 -0.004 0.000 0.309 136 G HA3 -0.391 3.566 3.960 -0.004 0.000 0.309 136 G C 0.604 175.280 174.900 -0.374 0.000 1.265 136 G CA 0.745 45.454 45.100 -0.653 0.000 0.998 136 G HN 0.475 nan 8.290 nan 0.000 0.551 137 E N 0.596 120.534 120.200 -0.437 0.000 2.502 137 E HA 0.272 4.620 4.350 -0.004 0.000 0.194 137 E C 1.168 177.709 176.600 -0.098 0.000 1.062 137 E CA -0.290 55.997 56.400 -0.189 0.000 0.867 137 E CB 0.042 29.640 29.700 -0.170 0.000 0.888 137 E HN 0.404 nan 8.360 nan 0.000 0.510 138 L N 1.589 122.741 121.223 -0.119 0.000 2.483 138 L HA -0.008 4.330 4.340 -0.004 0.000 0.275 138 L C 0.517 177.451 176.870 0.107 0.000 1.220 138 L CA 0.005 54.855 54.840 0.017 0.000 0.833 138 L CB 0.068 42.159 42.059 0.053 0.000 1.102 138 L HN 0.086 nan 8.230 nan 0.000 0.490 139 D N 0.239 120.664 120.400 0.041 0.000 2.689 139 D HA -0.111 4.527 4.640 -0.004 0.000 0.237 139 D C -2.094 174.081 176.300 -0.208 0.000 1.148 139 D CA -0.045 53.928 54.000 -0.046 0.000 0.656 139 D CB -0.392 40.432 40.800 0.039 0.000 1.050 139 D HN 0.220 nan 8.370 nan 0.000 0.426 140 P HA -0.025 nan 4.420 nan 0.000 0.267 140 P C 1.124 178.304 177.300 -0.200 0.000 1.200 140 P CA -0.510 62.497 63.100 -0.154 0.000 0.772 140 P CB 0.834 32.497 31.700 -0.061 0.000 0.855 141 L N 1.815 122.926 121.223 -0.187 0.000 2.131 141 L HA 0.176 4.514 4.340 -0.004 0.000 0.206 141 L C 0.683 177.274 176.870 -0.465 0.000 1.087 141 L CA 1.571 56.254 54.840 -0.261 0.000 0.767 141 L CB -0.583 41.435 42.059 -0.070 0.000 0.917 141 L HN 0.289 nan 8.230 nan 0.000 0.441 142 F N -1.363 118.539 119.950 -0.080 0.000 2.577 142 F HA 0.471 4.997 4.527 -0.001 0.000 0.318 142 F C -2.022 173.750 175.800 -0.047 0.000 1.065 142 F CA -2.518 55.451 58.000 -0.052 0.000 0.929 142 F CB 0.694 39.670 39.000 -0.040 0.000 1.237 142 F HN -0.270 nan 8.300 nan 0.000 0.468 143 P HA -0.008 nan 4.420 nan 0.000 0.267 143 P C -0.571 176.776 177.300 0.078 0.000 1.200 143 P CA -0.073 63.071 63.100 0.072 0.000 0.772 143 P CB 0.442 32.177 31.700 0.059 0.000 0.855 144 N N 1.657 120.382 118.700 0.042 0.000 3.103 144 N HA 0.023 4.760 4.740 -0.004 0.000 0.305 144 N C 0.311 175.833 175.510 0.020 0.000 1.232 144 N CA 0.435 53.502 53.050 0.029 0.000 1.190 144 N CB -0.340 38.155 38.487 0.014 0.000 1.461 144 N HN 0.483 nan 8.380 nan 0.000 0.538 145 T N -3.647 110.922 114.554 0.024 0.000 3.170 145 T HA 0.180 4.528 4.350 -0.004 0.000 0.288 145 T C 0.404 175.106 174.700 0.004 0.000 0.992 145 T CA -0.486 61.624 62.100 0.015 0.000 0.909 145 T CB 0.114 68.996 68.868 0.023 0.000 1.133 145 T HN 0.200 nan 8.240 nan 0.000 0.530 146 S N -0.632 115.063 115.700 -0.007 0.000 2.567 146 S HA 0.422 4.890 4.470 -0.004 0.000 0.270 146 S C -0.679 173.901 174.600 -0.032 0.000 1.152 146 S CA -0.663 57.524 58.200 -0.022 0.000 0.835 146 S CB 1.273 64.452 63.200 -0.036 0.000 1.115 146 S HN -0.133 nan 8.310 nan 0.000 0.459 147 D N 1.169 121.549 120.400 -0.033 0.000 2.117 147 D HA -0.078 4.560 4.640 -0.004 0.000 0.197 147 D C 1.578 177.846 176.300 -0.053 0.000 0.987 147 D CA 1.608 55.588 54.000 -0.034 0.000 0.829 147 D CB -0.155 40.629 40.800 -0.027 0.000 0.961 147 D HN 0.781 nan 8.370 nan 0.000 0.460 148 E N 0.245 120.399 120.200 -0.077 0.000 2.077 148 E HA -0.185 4.163 4.350 -0.004 0.000 0.193 148 E C 1.636 178.129 176.600 -0.177 0.000 0.989 148 E CA 0.823 57.150 56.400 -0.122 0.000 0.800 148 E CB 0.153 29.770 29.700 -0.140 0.000 0.746 148 E HN 0.098 nan 8.360 nan 0.000 0.452 149 N N 0.532 119.131 118.700 -0.167 0.000 2.084 149 N HA -0.130 4.607 4.740 -0.004 0.000 0.190 149 N C 1.782 177.260 175.510 -0.053 0.000 1.030 149 N CA 1.057 54.010 53.050 -0.161 0.000 0.849 149 N CB -0.254 38.208 38.487 -0.042 0.000 1.012 149 N HN 0.150 nan 8.380 nan 0.000 0.423 150 R N 0.563 121.045 120.500 -0.031 0.000 2.073 150 R HA 0.024 4.361 4.340 -0.004 0.000 0.234 150 R C 2.198 178.493 176.300 -0.007 0.000 1.134 150 R CA 1.287 57.383 56.100 -0.007 0.000 0.952 150 R CB -0.428 29.867 30.300 -0.007 0.000 0.850 150 R HN 0.189 nan 8.270 nan 0.000 0.433 151 A N 1.461 124.265 122.820 -0.026 0.000 1.917 151 A HA -0.208 4.109 4.320 -0.004 0.000 0.219 151 A C 2.086 179.666 177.584 -0.006 0.000 1.182 151 A CA 1.435 53.463 52.037 -0.016 0.000 0.633 151 A CB -0.467 18.514 19.000 -0.031 0.000 0.819 151 A HN 0.243 nan 8.150 nan 0.000 0.448 152 R N -0.522 119.957 120.500 -0.035 0.000 2.152 152 R HA -0.083 4.254 4.340 -0.004 0.000 0.232 152 R C 1.197 177.540 176.300 0.073 0.000 1.117 152 R CA 1.230 57.334 56.100 0.006 0.000 0.981 152 R CB -0.251 29.996 30.300 -0.089 0.000 0.870 152 R HN 0.506 nan 8.270 nan 0.000 0.451 153 N N 0.615 119.349 118.700 0.057 0.000 2.446 153 N HA -0.032 4.706 4.740 -0.004 0.000 0.179 153 N C -0.022 175.522 175.510 0.056 0.000 1.054 153 N CA 0.583 53.657 53.050 0.040 0.000 0.905 153 N CB 0.258 38.763 38.487 0.029 0.000 0.973 153 N HN 0.101 nan 8.380 nan 0.000 0.448 154 R N 2.223 122.760 120.500 0.062 0.000 2.593 154 R HA 0.192 4.530 4.340 -0.004 0.000 0.282 154 R C 0.200 176.571 176.300 0.119 0.000 1.300 154 R CA -0.188 55.962 56.100 0.082 0.000 1.221 154 R CB 0.311 30.646 30.300 0.059 0.000 1.157 154 R HN 0.117 nan 8.270 nan 0.000 0.555 155 R N 0.013 120.615 120.500 0.170 0.000 2.734 155 R HA 0.377 4.715 4.340 -0.004 0.000 0.271 155 R C -1.718 174.740 176.300 0.264 0.000 1.021 155 R CA -0.737 55.482 56.100 0.198 0.000 0.893 155 R CB 0.968 31.361 30.300 0.155 0.000 1.244 155 R HN 0.075 nan 8.270 nan 0.000 0.464 156 V N 1.610 121.663 119.914 0.233 0.000 2.417 156 V HA 0.402 4.519 4.120 -0.004 0.000 0.291 156 V C 0.027 176.177 176.094 0.092 0.000 1.024 156 V CA -0.686 61.692 62.300 0.129 0.000 0.861 156 V CB 1.552 33.425 31.823 0.084 0.000 0.985 156 V HN 0.685 nan 8.190 nan 0.000 0.436 157 E N 3.823 124.049 120.200 0.043 0.000 2.222 157 E HA 0.609 4.957 4.350 -0.004 0.000 0.272 157 E C -1.599 174.873 176.600 -0.214 0.000 0.982 157 E CA -0.500 55.958 56.400 0.095 0.000 0.842 157 E CB 2.147 32.001 29.700 0.257 0.000 1.144 157 E HN 0.534 nan 8.360 nan 0.000 0.397 158 F N 0.914 120.961 119.950 0.163 0.000 2.496 158 F HA 0.263 4.787 4.527 -0.005 0.000 0.341 158 F C -0.492 175.377 175.800 0.116 0.000 1.134 158 F CA -1.026 57.051 58.000 0.129 0.000 0.968 158 F CB 1.383 40.510 39.000 0.210 0.000 1.205 158 F HN 0.101 nan 8.300 nan 0.000 0.436 159 V N 5.316 125.337 119.914 0.179 0.000 2.350 159 V HA 0.357 4.474 4.120 -0.004 0.000 0.276 159 V C -0.009 176.135 176.094 0.083 0.000 1.028 159 V CA -0.627 61.748 62.300 0.125 0.000 0.860 159 V CB 1.177 33.041 31.823 0.068 0.000 0.990 159 V HN 0.543 nan 8.190 nan 0.000 0.453 160 L N 5.328 126.615 121.223 0.107 0.000 2.282 160 L HA 0.659 4.997 4.340 -0.004 0.000 0.288 160 L C -0.005 176.890 176.870 0.040 0.000 1.033 160 L CA -0.333 54.549 54.840 0.069 0.000 0.807 160 L CB 1.318 43.461 42.059 0.140 0.000 1.209 160 L HN 0.613 nan 8.230 nan 0.000 0.423 161 E N 2.285 122.491 120.200 0.009 0.000 2.293 161 E HA 0.401 4.748 4.350 -0.004 0.000 0.270 161 E C -1.022 175.582 176.600 0.006 0.000 0.879 161 E CA -1.036 55.364 56.400 0.000 0.000 0.756 161 E CB 2.981 32.672 29.700 -0.016 0.000 1.208 161 E HN 0.392 nan 8.360 nan 0.000 0.428 162 R N 2.830 123.338 120.500 0.014 0.000 2.442 162 R HA 0.104 4.441 4.340 -0.004 0.000 0.291 162 R C 0.438 176.740 176.300 0.005 0.000 1.069 162 R CA -0.202 55.909 56.100 0.018 0.000 1.022 162 R CB 0.515 30.832 30.300 0.028 0.000 0.976 162 R HN 0.554 nan 8.270 nan 0.000 0.443 163 R N 0.000 120.501 120.500 0.002 0.000 2.786 163 R HA 0.000 4.338 4.340 -0.004 0.000 0.208 163 R CA 0.000 56.098 56.100 -0.003 0.000 0.921 163 R CB 0.000 30.296 30.300 -0.007 0.000 0.687 163 R HN 0.000 nan 8.270 nan 0.000 0.535