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 1yud_1_H DATA FIRST_RESID 2 DATA SEQUENCE QNADDFIKFL ELEQHVEGGF YRSSYRSETA FDPSRQLWSS IYFLLRTGEV DATA SEQUENCE SHFHRLTADE XWYFHAGQSL TIYXISPEGE LTTAQLGLDL AAGERPQFLV DATA SEQUENCE PKGCIFGSAX NQDGFSLVGC XVSPGFTFDD FELFSQEALL AXYPQHKAVV DATA SEQUENCE QKLSRPE 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 2 Q HA 0.000 nan 4.340 nan 0.000 0.214 2 Q C 0.000 175.941 176.000 -0.099 0.000 1.003 2 Q CA 0.000 55.727 55.803 -0.126 0.000 1.022 2 Q CB 0.000 28.568 28.738 -0.284 0.000 1.108 3 N N -0.029 118.578 118.700 -0.155 0.000 2.431 3 N HA 0.496 5.236 4.740 -0.000 0.000 0.289 3 N C 0.853 176.156 175.510 -0.345 0.000 1.277 3 N CA 0.594 53.560 53.050 -0.139 0.000 0.972 3 N CB 0.601 39.046 38.487 -0.071 0.000 1.143 3 N HN 0.653 nan 8.380 nan 0.000 0.578 4 A N -0.369 122.305 122.820 -0.244 0.000 1.929 4 A HA -0.083 4.237 4.320 -0.000 0.000 0.216 4 A C 1.270 178.727 177.584 -0.212 0.000 1.176 4 A CA 1.284 53.166 52.037 -0.259 0.000 0.628 4 A CB -0.507 18.455 19.000 -0.063 0.000 0.816 4 A HN 0.702 nan 8.150 nan 0.000 0.444 5 D N 0.548 120.839 120.400 -0.183 0.000 2.182 5 D HA -0.169 4.471 4.640 -0.000 0.000 0.201 5 D C 1.016 177.207 176.300 -0.182 0.000 0.986 5 D CA 1.751 55.639 54.000 -0.188 0.000 0.847 5 D CB -0.379 40.337 40.800 -0.139 0.000 0.942 5 D HN 0.562 nan 8.370 nan 0.000 0.467 6 D N -0.144 120.149 120.400 -0.179 0.000 2.149 6 D HA -0.068 4.572 4.640 -0.000 0.000 0.201 6 D C 1.806 178.030 176.300 -0.127 0.000 0.972 6 D CA 0.564 54.483 54.000 -0.135 0.000 0.835 6 D CB -0.335 40.329 40.800 -0.226 0.000 0.966 6 D HN 0.202 nan 8.370 nan 0.000 0.476 7 F N 0.974 120.810 119.950 -0.190 0.000 2.163 7 F HA -0.020 4.507 4.527 -0.000 0.000 0.297 7 F C 2.215 177.894 175.800 -0.202 0.000 1.094 7 F CA 0.541 58.419 58.000 -0.203 0.000 1.290 7 F CB -0.312 38.502 39.000 -0.309 0.000 1.017 7 F HN -0.042 nan 8.300 nan 0.000 0.483 8 I N -1.146 119.376 120.570 -0.080 0.000 2.226 8 I HA -0.268 3.902 4.170 -0.000 0.000 0.245 8 I C 2.306 178.322 176.117 -0.167 0.000 1.100 8 I CA 1.662 62.849 61.300 -0.187 0.000 1.374 8 I CB -0.748 37.008 38.000 -0.407 0.000 1.057 8 I HN 0.059 nan 8.210 nan 0.000 0.413 9 K N 0.960 121.237 120.400 -0.205 0.000 1.973 9 K HA -0.145 4.175 4.320 -0.000 0.000 0.212 9 K C 2.039 178.455 176.600 -0.307 0.000 1.047 9 K CA 2.087 58.199 56.287 -0.293 0.000 0.937 9 K CB -0.335 31.916 32.500 -0.414 0.000 0.721 9 K HN 0.243 nan 8.250 nan 0.000 0.440 10 F N 1.007 120.850 119.950 -0.179 0.000 2.171 10 F HA -0.109 4.418 4.527 -0.000 0.000 0.300 10 F C 1.929 177.632 175.800 -0.161 0.000 1.090 10 F CA 1.050 58.947 58.000 -0.172 0.000 1.293 10 F CB -0.097 38.771 39.000 -0.221 0.000 1.013 10 F HN 0.039 nan 8.300 nan 0.000 0.486 11 L N -0.570 120.648 121.223 -0.009 0.000 2.446 11 L HA 0.002 4.342 4.340 -0.000 0.000 0.219 11 L C 0.364 177.177 176.870 -0.095 0.000 1.116 11 L CA 0.421 55.188 54.840 -0.122 0.000 0.844 11 L CB -0.316 41.592 42.059 -0.252 0.000 0.970 11 L HN 0.110 nan 8.230 nan 0.000 0.457 12 E N 0.540 120.684 120.200 -0.093 0.000 2.358 12 E HA -0.188 4.162 4.350 -0.000 0.000 0.246 12 E C -0.423 176.126 176.600 -0.086 0.000 1.127 12 E CA 0.211 56.557 56.400 -0.091 0.000 0.726 12 E CB -2.132 27.523 29.700 -0.076 0.000 1.272 12 E HN 0.426 nan 8.360 nan 0.000 0.390 13 L N 1.284 122.463 121.223 -0.072 0.000 2.367 13 L HA 0.162 4.502 4.340 -0.000 0.000 0.275 13 L C 1.304 178.192 176.870 0.029 0.000 1.129 13 L CA 0.157 54.978 54.840 -0.032 0.000 0.839 13 L CB 0.376 42.462 42.059 0.046 0.000 1.133 13 L HN -0.002 nan 8.230 nan 0.000 0.453 14 E N 2.717 122.870 120.200 -0.078 0.000 2.314 14 E HA 0.246 4.596 4.350 -0.000 0.000 0.262 14 E C -0.562 176.200 176.600 0.269 0.000 1.093 14 E CA -0.602 55.815 56.400 0.028 0.000 0.908 14 E CB 1.021 30.636 29.700 -0.140 0.000 1.091 14 E HN 0.497 nan 8.360 nan 0.000 0.425 15 Q N 0.369 120.314 119.800 0.242 0.000 2.394 15 Q HA 0.113 4.453 4.340 -0.000 0.000 0.248 15 Q C -0.532 175.614 176.000 0.244 0.000 0.992 15 Q CA 0.213 56.047 55.803 0.053 0.000 0.888 15 Q CB 0.566 29.297 28.738 -0.012 0.000 1.257 15 Q HN 0.348 nan 8.270 nan 0.000 0.462 16 H N -0.148 118.957 119.070 0.058 0.000 2.529 16 H HA 0.157 4.713 4.556 -0.000 0.000 0.348 16 H C 0.322 175.656 175.328 0.011 0.000 1.152 16 H CA -0.416 55.685 56.048 0.088 0.000 1.202 16 H CB 1.424 31.249 29.762 0.105 0.000 1.562 16 H HN 0.427 nan 8.280 nan 0.000 0.515 17 V N 3.752 123.370 119.914 -0.494 0.000 2.407 17 V HA -0.162 3.958 4.120 -0.000 0.000 0.248 17 V C 1.845 177.964 176.094 0.042 0.000 1.055 17 V CA 2.544 64.716 62.300 -0.212 0.000 1.049 17 V CB -0.514 31.150 31.823 -0.266 0.000 0.662 17 V HN 0.939 nan 8.190 nan 0.000 0.455 18 E N -0.273 120.097 120.200 0.282 0.000 2.158 18 E HA 0.303 4.653 4.350 -0.000 0.000 0.191 18 E C 0.938 177.810 176.600 0.452 0.000 0.982 18 E CA 0.950 57.603 56.400 0.422 0.000 0.823 18 E CB 0.131 30.060 29.700 0.381 0.000 0.766 18 E HN 0.655 nan 8.360 nan 0.000 0.468 19 G N -0.829 108.221 108.800 0.417 0.000 2.350 19 G HA2 0.344 4.304 3.960 -0.000 0.000 0.304 19 G HA3 0.344 4.304 3.960 -0.000 0.000 0.304 19 G C 0.200 175.258 174.900 0.263 0.000 1.421 19 G CA -0.350 44.961 45.100 0.350 0.000 0.934 19 G HN 0.696 nan 8.290 nan 0.000 0.632 20 G N -1.175 107.626 108.800 0.002 0.000 2.633 20 G HA2 0.206 4.166 3.960 -0.000 0.000 0.263 20 G HA3 0.206 4.166 3.960 -0.000 0.000 0.263 20 G C -0.140 174.425 174.900 -0.558 0.000 1.310 20 G CA 0.545 45.477 45.100 -0.280 0.000 0.914 20 G HN 1.509 nan 8.290 nan 0.000 0.569 21 F N -0.479 119.398 119.950 -0.123 0.000 2.594 21 F HA 0.849 5.376 4.527 -0.000 0.000 0.335 21 F C 0.428 176.304 175.800 0.126 0.000 1.058 21 F CA 0.206 58.231 58.000 0.041 0.000 0.981 21 F CB 2.078 41.057 39.000 -0.034 0.000 1.289 21 F HN 0.971 nan 8.300 nan 0.000 0.490 22 Y N -1.059 119.386 120.300 0.242 0.000 2.774 22 Y HA 0.693 5.243 4.550 -0.000 0.000 0.346 22 Y C -1.810 174.219 175.900 0.215 0.000 1.222 22 Y CA -1.532 56.702 58.100 0.224 0.000 1.088 22 Y CB 1.497 40.112 38.460 0.258 0.000 1.354 22 Y HN 0.662 nan 8.280 nan 0.000 0.455 23 R N 2.473 122.925 120.500 -0.079 0.000 2.937 23 R HA 0.209 4.549 4.340 -0.000 0.000 0.273 23 R C -1.637 174.738 176.300 0.125 0.000 1.176 23 R CA -0.321 55.680 56.100 -0.165 0.000 1.132 23 R CB 1.966 32.239 30.300 -0.045 0.000 1.270 23 R HN 0.929 nan 8.270 nan 0.000 0.425 24 S N 1.590 117.361 115.700 0.118 0.000 2.629 24 S HA -0.047 4.423 4.470 -0.000 0.000 0.302 24 S C 1.599 176.222 174.600 0.038 0.000 1.244 24 S CA 0.760 59.032 58.200 0.120 0.000 1.098 24 S CB 0.408 63.682 63.200 0.123 0.000 0.858 24 S HN 0.654 nan 8.310 nan 0.000 0.502 25 S N 5.332 121.029 115.700 -0.005 0.000 2.336 25 S HA 0.144 4.614 4.470 -0.000 0.000 0.216 25 S C -0.028 174.352 174.600 -0.368 0.000 1.032 25 S CA 0.346 58.470 58.200 -0.126 0.000 0.973 25 S CB -0.254 62.835 63.200 -0.184 0.000 0.888 25 S HN 0.710 nan 8.310 nan 0.000 0.455 26 Y N 0.092 120.449 120.300 0.095 0.000 2.588 26 Y HA 0.735 5.285 4.550 -0.000 0.000 0.343 26 Y C -0.098 175.827 175.900 0.042 0.000 1.065 26 Y CA -1.211 56.968 58.100 0.130 0.000 1.038 26 Y CB 1.675 40.298 38.460 0.272 0.000 1.297 26 Y HN 0.176 nan 8.280 nan 0.000 0.467 27 R N 0.749 121.224 120.500 -0.043 0.000 2.564 27 R HA 0.531 4.871 4.340 -0.000 0.000 0.284 27 R C -0.696 175.175 176.300 -0.714 0.000 1.031 27 R CA -0.599 55.243 56.100 -0.429 0.000 0.904 27 R CB 2.003 32.183 30.300 -0.200 0.000 1.199 27 R HN 0.798 nan 8.270 nan 0.000 0.443 28 S N 1.231 116.086 115.700 -1.409 0.000 2.559 28 S HA -0.046 4.424 4.470 -0.000 0.000 0.282 28 S C 0.438 174.816 174.600 -0.370 0.000 1.336 28 S CA 0.422 58.023 58.200 -0.997 0.000 1.037 28 S CB 0.550 63.048 63.200 -1.170 0.000 0.853 28 S HN 0.697 nan 8.310 nan 0.000 0.523 29 E N 1.098 121.206 120.200 -0.154 0.000 2.501 29 E HA 0.146 4.496 4.350 -0.000 0.000 0.200 29 E C -0.347 176.235 176.600 -0.031 0.000 1.016 29 E CA -0.058 56.303 56.400 -0.064 0.000 0.921 29 E CB 0.789 30.486 29.700 -0.006 0.000 1.034 29 E HN 0.494 nan 8.360 nan 0.000 0.468 30 T N 0.704 115.234 114.554 -0.040 0.000 2.940 30 T HA 0.637 4.987 4.350 -0.000 0.000 0.288 30 T C -0.324 174.379 174.700 0.005 0.000 1.033 30 T CA -0.645 61.463 62.100 0.014 0.000 1.033 30 T CB 1.853 70.764 68.868 0.072 0.000 1.079 30 T HN 0.073 nan 8.240 nan 0.000 0.496 31 A N 0.807 123.653 122.820 0.044 0.000 2.322 31 A HA 0.837 5.157 4.320 -0.000 0.000 0.327 31 A C -0.307 177.370 177.584 0.155 0.000 1.134 31 A CA -0.614 51.465 52.037 0.071 0.000 0.831 31 A CB 0.963 19.987 19.000 0.039 0.000 1.288 31 A HN 0.796 nan 8.150 nan 0.000 0.472 32 F N 0.036 119.988 119.950 0.004 0.000 2.484 32 F HA 0.287 4.814 4.527 -0.000 0.000 0.268 32 F C -0.118 175.690 175.800 0.013 0.000 0.965 32 F CA 0.610 58.622 58.000 0.019 0.000 1.119 32 F CB 0.263 39.279 39.000 0.027 0.000 1.153 32 F HN 0.495 nan 8.300 nan 0.000 0.689 33 D N 0.811 121.249 120.400 0.064 0.000 2.272 33 D HA 0.265 4.905 4.640 -0.000 0.000 0.247 33 D C -2.066 174.240 176.300 0.010 0.000 0.990 33 D CA -1.581 52.390 54.000 -0.049 0.000 0.931 33 D CB 1.144 41.964 40.800 0.033 0.000 1.195 33 D HN -0.026 nan 8.370 nan 0.000 0.477 34 P HA -0.057 nan 4.420 nan 0.000 0.242 34 P C 0.825 178.134 177.300 0.015 0.000 1.198 34 P CA 0.823 63.923 63.100 0.000 0.000 0.756 34 P CB 0.288 31.982 31.700 -0.010 0.000 0.911 35 S N -1.908 113.810 115.700 0.031 0.000 2.559 35 S HA 0.204 4.674 4.470 -0.000 0.000 0.212 35 S C 0.940 175.568 174.600 0.047 0.000 0.994 35 S CA -0.203 58.018 58.200 0.036 0.000 0.903 35 S CB -0.102 63.121 63.200 0.039 0.000 0.861 35 S HN -0.078 nan 8.310 nan 0.000 0.601 36 R N 1.174 121.724 120.500 0.084 0.000 2.549 36 R HA 0.560 4.900 4.340 -0.000 0.000 0.267 36 R C -0.168 176.194 176.300 0.103 0.000 1.045 36 R CA -0.679 55.472 56.100 0.085 0.000 1.115 36 R CB 0.438 30.802 30.300 0.106 0.000 1.121 36 R HN 0.349 nan 8.270 nan 0.000 0.543 37 Q N 0.723 120.547 119.800 0.040 0.000 2.171 37 Q HA 0.110 4.450 4.340 -0.000 0.000 0.217 37 Q C 0.808 176.818 176.000 0.017 0.000 0.995 37 Q CA -0.480 55.322 55.803 -0.002 0.000 0.979 37 Q CB 0.692 29.354 28.738 -0.127 0.000 1.152 37 Q HN 0.348 nan 8.270 nan 0.000 0.525 38 L N 0.589 121.802 121.223 -0.016 0.000 2.201 38 L HA -0.005 4.335 4.340 -0.000 0.000 0.212 38 L C -0.076 176.868 176.870 0.124 0.000 1.105 38 L CA 1.395 56.280 54.840 0.074 0.000 0.775 38 L CB 0.171 42.331 42.059 0.169 0.000 0.913 38 L HN 0.588 nan 8.230 nan 0.000 0.440 39 W N -2.408 118.904 121.300 0.020 0.000 3.161 39 W HA 0.522 5.182 4.660 -0.000 0.000 0.314 39 W C -1.271 175.275 176.519 0.044 0.000 1.245 39 W CA -0.540 56.815 57.345 0.016 0.000 1.191 39 W CB 0.017 29.484 29.460 0.012 0.000 1.392 39 W HN -0.092 nan 8.180 nan 0.000 0.568 40 S N 1.141 117.024 115.700 0.305 0.000 2.541 40 S HA 0.723 5.193 4.470 -0.000 0.000 0.280 40 S C -1.682 173.120 174.600 0.336 0.000 1.112 40 S CA -0.361 57.957 58.200 0.197 0.000 0.925 40 S CB 2.164 65.440 63.200 0.125 0.000 1.067 40 S HN 0.860 nan 8.310 nan 0.000 0.479 41 S N 2.756 118.641 115.700 0.309 0.000 2.547 41 S HA 0.788 5.258 4.470 -0.000 0.000 0.281 41 S C -0.654 173.995 174.600 0.081 0.000 1.118 41 S CA -0.803 57.522 58.200 0.208 0.000 0.947 41 S CB 0.537 63.907 63.200 0.283 0.000 1.053 41 S HN 1.105 nan 8.310 nan 0.000 0.482 42 I N 0.675 121.237 120.570 -0.012 0.000 3.322 42 I HA 0.750 4.920 4.170 -0.000 0.000 0.313 42 I C -1.838 174.229 176.117 -0.084 0.000 1.129 42 I CA -1.295 59.998 61.300 -0.010 0.000 0.963 42 I CB 1.428 39.489 38.000 0.103 0.000 1.273 42 I HN 0.533 nan 8.210 nan 0.000 0.473 43 Y N 1.011 121.409 120.300 0.163 0.000 2.409 43 Y HA 0.661 5.211 4.550 -0.000 0.000 0.339 43 Y C -1.024 174.992 175.900 0.193 0.000 1.033 43 Y CA -0.578 57.620 58.100 0.165 0.000 1.094 43 Y CB 1.989 40.529 38.460 0.133 0.000 1.210 43 Y HN 0.474 nan 8.280 nan 0.000 0.456 44 F N 4.564 124.595 119.950 0.135 0.000 2.557 44 F HA 0.652 5.179 4.527 -0.000 0.000 0.316 44 F C -1.970 173.886 175.800 0.093 0.000 1.141 44 F CA -0.841 57.192 58.000 0.055 0.000 0.922 44 F CB 1.019 39.918 39.000 -0.169 0.000 1.194 44 F HN 0.458 nan 8.300 nan 0.000 0.443 45 L N 6.330 127.151 121.223 -0.668 0.000 2.354 45 L HA 0.746 5.086 4.340 -0.000 0.000 0.269 45 L C -2.039 174.604 176.870 -0.378 0.000 1.005 45 L CA -1.065 53.575 54.840 -0.333 0.000 0.819 45 L CB 1.814 43.837 42.059 -0.060 0.000 1.311 45 L HN 0.665 nan 8.230 nan 0.000 0.423 46 L N 4.244 125.431 121.223 -0.061 0.000 2.409 46 L HA 0.567 4.907 4.340 -0.000 0.000 0.272 46 L C -0.289 176.694 176.870 0.188 0.000 0.980 46 L CA -0.055 54.825 54.840 0.067 0.000 0.826 46 L CB 1.704 43.833 42.059 0.117 0.000 1.268 46 L HN 0.622 nan 8.230 nan 0.000 0.407 47 R N 0.974 121.617 120.500 0.239 0.000 2.705 47 R HA 0.463 4.803 4.340 -0.000 0.000 0.246 47 R C 0.730 177.138 176.300 0.179 0.000 1.142 47 R CA -0.270 55.970 56.100 0.232 0.000 1.114 47 R CB 1.570 32.027 30.300 0.262 0.000 1.256 47 R HN 0.734 nan 8.270 nan 0.000 0.536 48 T N 0.090 114.737 114.554 0.155 0.000 2.580 48 T HA -0.167 4.182 4.350 -0.000 0.000 0.265 48 T C 1.413 176.176 174.700 0.106 0.000 1.063 48 T CA 1.881 64.052 62.100 0.118 0.000 1.170 48 T CB -0.577 68.352 68.868 0.102 0.000 0.863 48 T HN 0.819 nan 8.240 nan 0.000 0.418 49 G N 2.288 111.155 108.800 0.112 0.000 3.094 49 G HA2 0.060 4.020 3.960 -0.000 0.000 0.208 49 G HA3 0.060 4.020 3.960 -0.000 0.000 0.208 49 G C 0.258 175.222 174.900 0.108 0.000 1.189 49 G CA 0.050 45.210 45.100 0.100 0.000 0.856 49 G HN 0.329 nan 8.290 nan 0.000 0.510 50 E N -0.383 119.888 120.200 0.118 0.000 2.243 50 E HA 0.662 5.012 4.350 -0.000 0.000 0.260 50 E C -0.079 176.565 176.600 0.074 0.000 0.985 50 E CA -0.622 55.845 56.400 0.111 0.000 0.858 50 E CB 2.235 32.017 29.700 0.136 0.000 1.210 50 E HN 0.238 nan 8.360 nan 0.000 0.411 51 V N -2.750 117.194 119.914 0.050 0.000 3.177 51 V HA 0.438 4.558 4.120 -0.000 0.000 0.287 51 V C -0.676 175.427 176.094 0.014 0.000 1.465 51 V CA -1.048 61.236 62.300 -0.026 0.000 1.020 51 V CB 1.751 33.428 31.823 -0.242 0.000 1.152 51 V HN 0.527 nan 8.190 nan 0.000 0.448 52 S N 1.196 116.960 115.700 0.106 0.000 2.466 52 S HA 0.524 4.994 4.470 -0.000 0.000 0.313 52 S C -0.026 174.612 174.600 0.063 0.000 1.078 52 S CA -0.308 58.023 58.200 0.218 0.000 1.115 52 S CB -0.791 62.583 63.200 0.291 0.000 1.006 52 S HN 0.934 nan 8.310 nan 0.000 0.487 53 H N 2.606 121.759 119.070 0.138 0.000 2.929 53 H HA 0.127 4.683 4.556 -0.000 0.000 0.358 53 H C 0.053 175.476 175.328 0.159 0.000 1.111 53 H CA 0.287 56.393 56.048 0.098 0.000 1.409 53 H CB 0.091 29.948 29.762 0.159 0.000 1.373 53 H HN 0.574 nan 8.280 nan 0.000 0.610 54 F N 2.156 122.239 119.950 0.222 0.000 2.623 54 F HA 0.056 4.583 4.527 -0.000 0.000 0.383 54 F C 0.879 176.805 175.800 0.209 0.000 1.077 54 F CA 0.992 59.039 58.000 0.079 0.000 1.268 54 F CB -0.056 38.974 39.000 0.051 0.000 1.053 54 F HN 0.741 nan 8.300 nan 0.000 0.571 55 H N 0.639 119.843 119.070 0.223 0.000 3.003 55 H HA 0.607 5.163 4.556 -0.000 0.000 0.327 55 H C -1.402 173.942 175.328 0.026 0.000 1.353 55 H CA -1.529 54.577 56.048 0.095 0.000 1.142 55 H CB 1.048 30.628 29.762 -0.302 0.000 1.864 55 H HN 0.566 nan 8.280 nan 0.000 0.529 56 R N 1.418 122.049 120.500 0.218 0.000 2.740 56 R HA 0.667 5.007 4.340 -0.000 0.000 0.282 56 R C -1.805 174.622 176.300 0.211 0.000 0.969 56 R CA -0.950 55.295 56.100 0.242 0.000 0.918 56 R CB 1.273 31.831 30.300 0.429 0.000 1.175 56 R HN 0.536 nan 8.270 nan 0.000 0.464 57 L N 1.909 123.330 121.223 0.331 0.000 2.362 57 L HA 0.374 4.714 4.340 -0.000 0.000 0.271 57 L C 0.836 177.848 176.870 0.236 0.000 1.002 57 L CA -0.073 54.972 54.840 0.340 0.000 0.818 57 L CB 2.189 44.549 42.059 0.502 0.000 1.298 57 L HN 0.824 nan 8.230 nan 0.000 0.420 58 T N 1.568 116.224 114.554 0.171 0.000 3.148 58 T HA 0.488 4.838 4.350 -0.000 0.000 0.253 58 T C 0.203 174.964 174.700 0.102 0.000 1.134 58 T CA 0.802 62.972 62.100 0.117 0.000 1.051 58 T CB -0.170 68.744 68.868 0.078 0.000 0.959 58 T HN 0.630 nan 8.240 nan 0.000 0.525 59 A N 0.174 123.072 122.820 0.130 0.000 2.569 59 A HA 0.637 4.957 4.320 -0.000 0.000 0.290 59 A C -1.321 176.328 177.584 0.108 0.000 1.136 59 A CA -0.895 51.195 52.037 0.088 0.000 0.710 59 A CB 0.988 20.022 19.000 0.057 0.000 1.303 59 A HN 0.191 nan 8.150 nan 0.000 0.413 60 D N 1.069 121.500 120.400 0.051 0.000 2.399 60 D HA 0.385 5.025 4.640 -0.000 0.000 0.241 60 D C 0.064 176.403 176.300 0.065 0.000 1.133 60 D CA 0.629 54.644 54.000 0.025 0.000 0.890 60 D CB 1.163 41.947 40.800 -0.026 0.000 1.201 60 D HN 0.587 nan 8.370 nan 0.000 0.432 64 Y N 3.690 124.042 120.300 0.086 0.000 2.402 64 Y HA 0.375 4.925 4.550 -0.000 0.000 0.332 64 Y C 0.139 176.017 175.900 -0.038 0.000 0.960 64 Y CA -1.210 56.892 58.100 0.003 0.000 1.228 64 Y CB 0.692 39.061 38.460 -0.152 0.000 1.120 64 Y HN 0.268 nan 8.280 nan 0.000 0.491 65 F N 4.273 124.296 119.950 0.122 0.000 2.571 65 F HA 0.043 4.570 4.527 0.000 0.000 0.384 65 F C 0.725 176.621 175.800 0.161 0.000 1.058 65 F CA 0.581 58.653 58.000 0.119 0.000 1.200 65 F CB 0.535 39.604 39.000 0.115 0.000 1.077 65 F HN 0.621 nan 8.300 nan 0.000 0.558 66 H N 4.508 123.246 119.070 -0.552 0.000 2.506 66 H HA 0.552 5.108 4.556 -0.000 0.000 0.289 66 H C 0.571 175.585 175.328 -0.524 0.000 1.009 66 H CA 0.883 56.719 56.048 -0.353 0.000 1.303 66 H CB 0.422 30.072 29.762 -0.186 0.000 1.453 66 H HN 0.651 nan 8.280 nan 0.000 0.526 67 A N -1.609 120.608 122.820 -1.005 0.000 2.375 67 A HA 0.502 4.822 4.320 -0.000 0.000 0.299 67 A C 0.352 177.696 177.584 -0.400 0.000 1.044 67 A CA 0.153 51.939 52.037 -0.419 0.000 0.585 67 A CB -0.126 18.868 19.000 -0.010 0.000 1.438 67 A HN 0.649 nan 8.150 nan 0.000 0.574 68 G N -0.770 107.921 108.800 -0.183 0.000 2.552 68 G HA2 0.103 4.063 3.960 -0.000 0.000 0.265 68 G HA3 0.103 4.063 3.960 -0.000 0.000 0.265 68 G C 0.004 174.824 174.900 -0.134 0.000 1.234 68 G CA 0.807 45.507 45.100 -0.668 0.000 0.944 68 G HN 1.484 nan 8.290 nan 0.000 0.568 69 Q N 0.583 120.235 119.800 -0.246 0.000 2.394 69 Q HA 0.540 4.880 4.340 -0.000 0.000 0.248 69 Q C 0.989 177.085 176.000 0.160 0.000 0.992 69 Q CA 0.609 56.398 55.803 -0.024 0.000 0.888 69 Q CB 0.944 29.646 28.738 -0.059 0.000 1.257 69 Q HN 1.088 nan 8.270 nan 0.000 0.462 70 S N 1.605 117.343 115.700 0.063 0.000 2.603 70 S HA 0.603 5.073 4.470 -0.000 0.000 0.268 70 S C -0.278 174.365 174.600 0.072 0.000 1.317 70 S CA -0.770 57.451 58.200 0.035 0.000 1.012 70 S CB 0.507 63.620 63.200 -0.145 0.000 0.926 70 S HN 0.475 nan 8.310 nan 0.000 0.539 71 L N 0.935 122.211 121.223 0.087 0.000 2.319 71 L HA 0.594 4.934 4.340 -0.000 0.000 0.267 71 L C -0.207 176.628 176.870 -0.058 0.000 1.011 71 L CA -0.875 54.008 54.840 0.070 0.000 0.818 71 L CB 2.073 44.234 42.059 0.170 0.000 1.316 71 L HN 0.639 nan 8.230 nan 0.000 0.432 72 T N 2.137 116.654 114.554 -0.061 0.000 2.786 72 T HA 0.569 4.919 4.350 -0.000 0.000 0.283 72 T C -0.222 174.335 174.700 -0.239 0.000 0.992 72 T CA -0.252 61.709 62.100 -0.232 0.000 0.954 72 T CB 1.048 69.775 68.868 -0.235 0.000 0.934 72 T HN 0.261 nan 8.240 nan 0.000 0.440 73 I N 3.864 124.176 120.570 -0.429 0.000 2.315 73 I HA 0.385 4.555 4.170 -0.000 0.000 0.291 73 I C -0.537 175.362 176.117 -0.363 0.000 1.006 73 I CA -0.726 60.358 61.300 -0.359 0.000 1.265 73 I CB 0.694 38.336 38.000 -0.596 0.000 1.387 73 I HN 0.573 nan 8.210 nan 0.000 0.475 77 S N 5.913 121.476 115.700 -0.227 0.000 2.589 77 S HA 0.345 4.815 4.470 -0.000 0.000 0.265 77 S C -1.943 172.604 174.600 -0.089 0.000 1.342 77 S CA -0.775 57.354 58.200 -0.118 0.000 1.005 77 S CB 0.443 63.602 63.200 -0.068 0.000 0.909 77 S HN 0.559 nan 8.310 nan 0.000 0.555 78 P HA 0.274 nan 4.420 nan 0.000 0.246 78 P C -0.627 176.723 177.300 0.083 0.000 1.686 78 P CA 0.186 63.328 63.100 0.070 0.000 0.867 78 P CB -0.438 31.295 31.700 0.055 0.000 1.733 79 E N -1.380 118.868 120.200 0.081 0.000 2.713 79 E HA 0.269 4.619 4.350 -0.000 0.000 0.199 79 E C 1.240 177.906 176.600 0.111 0.000 0.940 79 E CA 0.347 56.796 56.400 0.082 0.000 1.310 79 E CB 0.055 29.776 29.700 0.036 0.000 1.129 79 E HN 0.196 nan 8.360 nan 0.000 0.557 80 G N 1.345 110.217 108.800 0.119 0.000 2.179 80 G HA2 -0.374 3.586 3.960 -0.000 0.000 0.260 80 G HA3 -0.374 3.586 3.960 -0.000 0.000 0.260 80 G C 0.155 175.053 174.900 -0.002 0.000 0.977 80 G CA 0.383 45.535 45.100 0.086 0.000 0.641 80 G HN 0.268 nan 8.290 nan 0.000 0.533 81 E N 0.341 120.514 120.200 -0.045 0.000 2.217 81 E HA 0.437 4.787 4.350 -0.000 0.000 0.279 81 E C 0.074 176.594 176.600 -0.133 0.000 1.068 81 E CA -0.722 55.660 56.400 -0.029 0.000 0.882 81 E CB 0.324 30.010 29.700 -0.024 0.000 1.039 81 E HN 0.355 nan 8.360 nan 0.000 0.418 82 L N 5.237 126.394 121.223 -0.111 0.000 2.292 82 L HA 0.383 4.723 4.340 -0.000 0.000 0.284 82 L C -0.294 176.523 176.870 -0.089 0.000 1.065 82 L CA 0.203 54.912 54.840 -0.218 0.000 0.806 82 L CB 1.352 43.208 42.059 -0.339 0.000 1.175 82 L HN 0.633 nan 8.230 nan 0.000 0.431 83 T N 0.523 115.016 114.554 -0.102 0.000 2.864 83 T HA 0.941 5.291 4.350 -0.000 0.000 0.289 83 T C -0.414 174.186 174.700 -0.167 0.000 1.082 83 T CA -0.145 61.891 62.100 -0.106 0.000 1.009 83 T CB 1.831 70.647 68.868 -0.087 0.000 1.234 83 T HN 0.774 nan 8.240 nan 0.000 0.526 84 T N -1.939 112.468 114.554 -0.245 0.000 2.889 84 T HA 0.801 5.151 4.350 -0.000 0.000 0.315 84 T C -0.926 173.493 174.700 -0.469 0.000 1.291 84 T CA -0.791 61.062 62.100 -0.412 0.000 1.028 84 T CB 1.325 69.876 68.868 -0.528 0.000 1.235 84 T HN 1.427 nan 8.240 nan 0.000 0.491 85 A N 1.605 124.026 122.820 -0.665 0.000 2.498 85 A HA 0.814 5.134 4.320 -0.000 0.000 0.298 85 A C -1.088 176.083 177.584 -0.689 0.000 1.075 85 A CA -0.984 50.555 52.037 -0.831 0.000 0.714 85 A CB 1.757 19.672 19.000 -1.809 0.000 1.299 85 A HN 0.800 nan 8.150 nan 0.000 0.407 86 Q N 0.429 119.920 119.800 -0.515 0.000 2.337 86 Q HA 0.606 4.946 4.340 -0.000 0.000 0.266 86 Q C -1.648 174.170 176.000 -0.304 0.000 1.023 86 Q CA -0.798 54.787 55.803 -0.364 0.000 0.829 86 Q CB 2.679 31.258 28.738 -0.265 0.000 1.306 86 Q HN 0.595 nan 8.270 nan 0.000 0.449 87 L N 0.990 122.089 121.223 -0.206 0.000 2.329 87 L HA 0.832 5.172 4.340 -0.000 0.000 0.279 87 L C -0.008 176.772 176.870 -0.150 0.000 1.014 87 L CA 0.306 55.095 54.840 -0.086 0.000 0.814 87 L CB 1.716 43.828 42.059 0.089 0.000 1.257 87 L HN 0.851 nan 8.230 nan 0.000 0.424 88 G N 3.087 111.696 108.800 -0.318 0.000 2.441 88 G HA2 0.075 4.035 3.960 -0.000 0.000 0.222 88 G HA3 0.075 4.035 3.960 -0.000 0.000 0.222 88 G C -0.554 173.974 174.900 -0.620 0.000 1.254 88 G CA -0.223 44.365 45.100 -0.852 0.000 0.959 88 G HN 0.530 nan 8.290 nan 0.000 0.474 89 L N 0.148 121.059 121.223 -0.521 0.000 2.920 89 L HA 0.335 4.675 4.340 -0.000 0.000 0.257 89 L C 0.466 177.236 176.870 -0.167 0.000 1.150 89 L CA -0.075 54.601 54.840 -0.273 0.000 0.959 89 L CB 0.821 42.749 42.059 -0.218 0.000 1.321 89 L HN 0.445 nan 8.230 nan 0.000 0.555 90 D N 1.792 122.088 120.400 -0.172 0.000 2.600 90 D HA 0.067 4.707 4.640 -0.000 0.000 0.226 90 D C 1.269 177.509 176.300 -0.100 0.000 1.119 90 D CA 0.083 54.013 54.000 -0.115 0.000 1.051 90 D CB 0.376 41.110 40.800 -0.111 0.000 1.106 90 D HN 0.197 nan 8.370 nan 0.000 0.491 91 L N 1.770 122.944 121.223 -0.082 0.000 2.261 91 L HA -0.188 4.152 4.340 -0.000 0.000 0.216 91 L C 2.554 179.389 176.870 -0.058 0.000 1.114 91 L CA 1.112 55.912 54.840 -0.066 0.000 0.777 91 L CB -0.395 41.636 42.059 -0.048 0.000 0.910 91 L HN 0.298 nan 8.230 nan 0.000 0.440 92 A N 0.115 122.902 122.820 -0.055 0.000 1.908 92 A HA 0.025 4.345 4.320 -0.000 0.000 0.218 92 A C 1.696 179.248 177.584 -0.053 0.000 1.181 92 A CA 1.521 53.530 52.037 -0.047 0.000 0.627 92 A CB -0.526 18.448 19.000 -0.042 0.000 0.818 92 A HN 0.392 nan 8.150 nan 0.000 0.445 93 A N -1.700 121.080 122.820 -0.066 0.000 2.336 93 A HA 0.529 4.849 4.320 -0.000 0.000 0.291 93 A C 1.417 178.950 177.584 -0.085 0.000 1.266 93 A CA 0.132 52.124 52.037 -0.074 0.000 0.891 93 A CB -0.412 18.539 19.000 -0.082 0.000 1.366 93 A HN 0.805 nan 8.150 nan 0.000 0.507 94 G N -0.586 108.155 108.800 -0.100 0.000 3.094 94 G HA2 0.191 4.151 3.960 -0.000 0.000 0.208 94 G HA3 0.191 4.151 3.960 -0.000 0.000 0.208 94 G C 0.231 175.052 174.900 -0.133 0.000 1.189 94 G CA -0.013 45.020 45.100 -0.111 0.000 0.856 94 G HN 0.674 nan 8.290 nan 0.000 0.510 95 E N 0.115 120.237 120.200 -0.131 0.000 2.324 95 E HA 0.380 4.730 4.350 -0.000 0.000 0.271 95 E C 0.058 176.583 176.600 -0.125 0.000 1.028 95 E CA -0.081 56.228 56.400 -0.152 0.000 0.890 95 E CB 0.830 30.428 29.700 -0.169 0.000 1.004 95 E HN 0.060 nan 8.360 nan 0.000 0.431 96 R N 3.308 123.739 120.500 -0.116 0.000 2.807 96 R HA 0.285 4.625 4.340 -0.000 0.000 0.276 96 R C -2.252 174.022 176.300 -0.042 0.000 0.979 96 R CA -1.868 54.196 56.100 -0.059 0.000 0.928 96 R CB 1.195 31.486 30.300 -0.015 0.000 1.191 96 R HN 0.214 nan 8.270 nan 0.000 0.471 97 P HA 0.076 nan 4.420 nan 0.000 0.241 97 P C -0.817 176.571 177.300 0.146 0.000 1.191 97 P CA 0.551 63.701 63.100 0.084 0.000 0.771 97 P CB 0.555 32.322 31.700 0.112 0.000 0.929 98 Q N -1.464 118.384 119.800 0.080 0.000 2.495 98 Q HA 0.667 5.007 4.340 -0.000 0.000 0.287 98 Q C -1.519 174.540 176.000 0.097 0.000 1.078 98 Q CA -0.743 55.070 55.803 0.017 0.000 0.793 98 Q CB 2.419 31.108 28.738 -0.082 0.000 1.459 98 Q HN -0.125 nan 8.270 nan 0.000 0.422 99 F N 0.942 120.796 119.950 -0.160 0.000 2.704 99 F HA 0.410 4.937 4.527 -0.000 0.000 0.312 99 F C -2.392 173.300 175.800 -0.179 0.000 1.108 99 F CA -0.815 57.077 58.000 -0.180 0.000 1.005 99 F CB 1.151 40.009 39.000 -0.236 0.000 1.277 99 F HN 0.431 nan 8.300 nan 0.000 0.445 100 L N 6.946 127.462 121.223 -1.178 0.000 2.294 100 L HA 0.718 5.058 4.340 -0.000 0.000 0.283 100 L C -1.535 174.754 176.870 -0.969 0.000 1.015 100 L CA -0.689 53.690 54.840 -0.769 0.000 0.831 100 L CB 1.338 43.077 42.059 -0.534 0.000 1.217 100 L HN 0.535 nan 8.230 nan 0.000 0.420 101 V N 8.654 128.232 119.914 -0.560 0.000 2.368 101 V HA 0.542 4.662 4.120 -0.000 0.000 0.266 101 V C -2.004 173.866 176.094 -0.374 0.000 1.045 101 V CA -1.798 60.183 62.300 -0.532 0.000 0.899 101 V CB 0.844 32.132 31.823 -0.893 0.000 1.006 101 V HN 0.795 nan 8.190 nan 0.000 0.470 102 P HA 0.128 nan 4.420 nan 0.000 0.267 102 P C -0.610 176.653 177.300 -0.061 0.000 1.205 102 P CA -0.275 62.734 63.100 -0.151 0.000 0.765 102 P CB 0.408 32.029 31.700 -0.132 0.000 0.828 103 K N 1.897 122.295 120.400 -0.003 0.000 2.485 103 K HA 0.283 4.603 4.320 -0.000 0.000 0.277 103 K C 0.974 177.618 176.600 0.073 0.000 0.990 103 K CA 0.231 56.561 56.287 0.072 0.000 0.994 103 K CB -0.588 31.952 32.500 0.067 0.000 0.906 103 K HN 0.718 nan 8.250 nan 0.000 0.488 104 G N 1.300 110.173 108.800 0.121 0.000 2.218 104 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.216 104 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.216 104 G C 0.258 175.220 174.900 0.104 0.000 0.994 104 G CA -0.115 45.047 45.100 0.103 0.000 0.637 104 G HN 1.122 nan 8.290 nan 0.000 0.505 105 C N -0.203 119.174 119.300 0.129 0.000 2.345 105 C HA 0.885 5.345 4.460 -0.000 0.000 0.370 105 C C 0.663 175.770 174.990 0.194 0.000 1.209 105 C CA -1.604 57.479 59.018 0.108 0.000 2.133 105 C CB 0.997 28.773 27.740 0.059 0.000 2.293 105 C HN 0.405 nan 8.230 nan 0.000 0.544 106 I N 2.511 123.123 120.570 0.069 0.000 2.337 106 I HA 0.413 4.583 4.170 -0.000 0.000 0.285 106 I C -0.461 175.838 176.117 0.303 0.000 1.041 106 I CA -0.003 61.315 61.300 0.031 0.000 1.199 106 I CB 0.172 37.963 38.000 -0.349 0.000 1.370 106 I HN 0.717 nan 8.210 nan 0.000 0.470 107 F N 4.206 124.185 119.950 0.049 0.000 2.538 107 F HA 0.999 5.526 4.527 -0.000 0.000 0.325 107 F C 0.229 175.872 175.800 -0.263 0.000 1.066 107 F CA -0.967 57.040 58.000 0.012 0.000 0.946 107 F CB 1.079 40.024 39.000 -0.092 0.000 1.199 107 F HN 0.314 nan 8.300 nan 0.000 0.473 108 G N -0.272 108.335 108.800 -0.322 0.000 3.176 108 G HA2 0.651 4.611 3.960 -0.000 0.000 0.272 108 G HA3 0.651 4.611 3.960 -0.000 0.000 0.272 108 G C -1.621 173.229 174.900 -0.084 0.000 1.349 108 G CA -0.892 43.934 45.100 -0.456 0.000 0.953 108 G HN 1.052 nan 8.290 nan 0.000 0.559 109 S N -2.291 113.380 115.700 -0.049 0.000 2.606 109 S HA 0.695 5.165 4.470 -0.000 0.000 0.290 109 S C -0.827 173.839 174.600 0.111 0.000 1.103 109 S CA 0.501 58.767 58.200 0.110 0.000 0.870 109 S CB 0.900 64.217 63.200 0.194 0.000 1.077 109 S HN 2.143 nan 8.310 nan 0.000 0.448 113 Q N 1.102 120.916 119.800 0.023 0.000 2.472 113 Q HA 0.277 4.617 4.340 -0.000 0.000 0.281 113 Q C -1.983 174.036 176.000 0.031 0.000 0.997 113 Q CA -0.540 55.276 55.803 0.021 0.000 0.828 113 Q CB 1.495 30.238 28.738 0.009 0.000 1.443 113 Q HN -0.057 nan 8.270 nan 0.000 0.390 114 D N 0.658 121.080 120.400 0.037 0.000 2.346 114 D HA 0.439 5.079 4.640 -0.000 0.000 0.236 114 D C 0.682 177.016 176.300 0.056 0.000 1.259 114 D CA 2.107 56.139 54.000 0.052 0.000 0.898 114 D CB 0.694 41.525 40.800 0.053 0.000 1.178 114 D HN 0.798 nan 8.370 nan 0.000 0.457 115 G N -0.473 108.379 108.800 0.087 0.000 2.395 115 G HA2 0.031 3.991 3.960 -0.000 0.000 0.201 115 G HA3 0.031 3.991 3.960 -0.000 0.000 0.201 115 G C -0.980 174.037 174.900 0.195 0.000 1.206 115 G CA -0.142 45.034 45.100 0.126 0.000 1.210 115 G HN 0.620 nan 8.290 nan 0.000 0.557 116 F N -0.564 119.431 119.950 0.075 0.000 2.650 116 F HA 0.914 5.441 4.527 0.000 0.000 0.320 116 F C -0.299 175.531 175.800 0.050 0.000 1.091 116 F CA -0.491 57.545 58.000 0.060 0.000 0.962 116 F CB 2.009 41.043 39.000 0.058 0.000 1.363 116 F HN 1.182 nan 8.300 nan 0.000 0.482 117 S N 2.106 117.816 115.700 0.016 0.000 2.626 117 S HA 0.632 5.102 4.470 -0.000 0.000 0.275 117 S C -2.306 172.305 174.600 0.019 0.000 1.175 117 S CA -0.506 57.605 58.200 -0.148 0.000 0.982 117 S CB 1.199 64.403 63.200 0.005 0.000 1.093 117 S HN 0.982 nan 8.310 nan 0.000 0.472 118 L N 6.443 127.597 121.223 -0.115 0.000 2.341 118 L HA 0.898 5.238 4.340 -0.000 0.000 0.278 118 L C -1.012 175.763 176.870 -0.157 0.000 1.005 118 L CA -0.183 54.578 54.840 -0.133 0.000 0.818 118 L CB 1.625 43.476 42.059 -0.346 0.000 1.259 118 L HN 0.517 nan 8.230 nan 0.000 0.418 119 V N 2.536 122.446 119.914 -0.006 0.000 3.145 119 V HA 0.923 5.043 4.120 -0.000 0.000 0.311 119 V C 0.056 176.072 176.094 -0.130 0.000 1.238 119 V CA -0.434 61.821 62.300 -0.076 0.000 1.066 119 V CB 1.914 33.779 31.823 0.070 0.000 1.144 119 V HN 0.863 nan 8.190 nan 0.000 0.465 120 G N -0.644 107.947 108.800 -0.348 0.000 2.683 120 G HA2 0.580 4.540 3.960 -0.000 0.000 0.299 120 G HA3 0.580 4.540 3.960 -0.000 0.000 0.299 120 G C -0.985 173.828 174.900 -0.144 0.000 1.432 120 G CA -0.226 44.711 45.100 -0.273 0.000 0.978 120 G HN 0.745 nan 8.290 nan 0.000 0.513 124 S N 3.022 118.782 115.700 0.100 0.000 2.343 124 S HA 0.157 4.627 4.470 -0.000 0.000 0.212 124 S C -1.572 173.025 174.600 -0.004 0.000 1.033 124 S CA 1.587 59.835 58.200 0.081 0.000 1.004 124 S CB -0.626 62.570 63.200 -0.008 0.000 0.977 124 S HN 0.817 nan 8.310 nan 0.000 0.427 125 P HA 0.157 nan 4.420 nan 0.000 0.259 125 P C -0.265 177.019 177.300 -0.027 0.000 1.211 125 P CA 0.253 63.224 63.100 -0.216 0.000 0.810 125 P CB -0.090 31.442 31.700 -0.280 0.000 0.815 126 G N 4.516 113.315 108.800 -0.001 0.000 2.487 126 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.265 126 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.265 126 G C -0.184 174.758 174.900 0.070 0.000 0.661 126 G CA -0.315 44.806 45.100 0.036 0.000 1.031 126 G HN 0.420 nan 8.290 nan 0.000 0.296 127 F N 4.122 124.048 119.950 -0.040 0.000 2.578 127 F HA 0.425 4.952 4.527 -0.000 0.000 0.381 127 F C 1.178 176.902 175.800 -0.126 0.000 1.069 127 F CA 0.642 58.593 58.000 -0.083 0.000 1.231 127 F CB 0.716 39.640 39.000 -0.126 0.000 1.086 127 F HN 0.681 nan 8.300 nan 0.000 0.564 128 T N 2.073 116.154 114.554 -0.789 0.000 2.864 128 T HA 0.395 4.745 4.350 -0.000 0.000 0.289 128 T C 0.225 174.297 174.700 -1.047 0.000 1.082 128 T CA -0.617 61.144 62.100 -0.565 0.000 1.009 128 T CB 0.989 69.727 68.868 -0.216 0.000 1.234 128 T HN 0.412 nan 8.240 nan 0.000 0.526 129 F N 0.279 119.974 119.950 -0.425 0.000 2.789 129 F HA 0.214 4.741 4.527 -0.000 0.000 0.300 129 F C 1.476 177.198 175.800 -0.131 0.000 1.132 129 F CA -0.100 57.721 58.000 -0.298 0.000 1.404 129 F CB 0.150 39.065 39.000 -0.141 0.000 1.114 129 F HN 0.524 nan 8.300 nan 0.000 0.584 130 D N -0.393 119.998 120.400 -0.014 0.000 2.319 130 D HA -0.003 4.637 4.640 -0.000 0.000 0.230 130 D C 0.330 176.613 176.300 -0.029 0.000 1.094 130 D CA 0.535 54.541 54.000 0.010 0.000 0.856 130 D CB -0.044 40.761 40.800 0.008 0.000 0.915 130 D HN 0.308 nan 8.370 nan 0.000 0.517 131 D N -0.120 120.211 120.400 -0.116 0.000 2.620 131 D HA 0.086 4.726 4.640 -0.000 0.000 0.260 131 D C -0.481 175.824 176.300 0.008 0.000 1.367 131 D CA -0.317 53.630 54.000 -0.087 0.000 0.805 131 D CB 0.668 41.366 40.800 -0.171 0.000 1.096 131 D HN 0.090 nan 8.370 nan 0.000 0.488 132 F N 1.570 121.445 119.950 -0.124 0.000 2.578 132 F HA 0.428 4.955 4.527 -0.000 0.000 0.311 132 F C -1.340 174.488 175.800 0.046 0.000 1.094 132 F CA -0.701 57.319 58.000 0.034 0.000 0.923 132 F CB 2.265 41.291 39.000 0.043 0.000 1.230 132 F HN -0.290 nan 8.300 nan 0.000 0.450 133 E N 6.678 126.515 120.200 -0.605 0.000 2.334 133 E HA 0.351 4.701 4.350 -0.000 0.000 0.280 133 E C -2.191 173.879 176.600 -0.883 0.000 0.899 133 E CA -0.728 55.324 56.400 -0.581 0.000 0.813 133 E CB 1.558 30.993 29.700 -0.441 0.000 1.318 133 E HN 0.720 nan 8.360 nan 0.000 0.399 134 L N 4.075 124.888 121.223 -0.684 0.000 2.439 134 L HA 0.616 4.956 4.340 -0.000 0.000 0.259 134 L C -1.352 175.216 176.870 -0.504 0.000 1.129 134 L CA 0.178 54.802 54.840 -0.360 0.000 0.803 134 L CB 0.627 42.681 42.059 -0.010 0.000 1.161 134 L HN 0.521 nan 8.230 nan 0.000 0.462 135 F N 0.644 120.631 119.950 0.061 0.000 2.576 135 F HA 0.425 4.952 4.527 0.000 0.000 0.313 135 F C 0.331 176.176 175.800 0.075 0.000 1.078 135 F CA -0.620 57.415 58.000 0.058 0.000 0.921 135 F CB 1.889 40.923 39.000 0.056 0.000 1.232 135 F HN 0.403 nan 8.300 nan 0.000 0.459 136 S N 1.125 116.967 115.700 0.236 0.000 2.576 136 S HA 0.026 4.496 4.470 -0.000 0.000 0.276 136 S C 1.051 175.746 174.600 0.158 0.000 1.339 136 S CA -0.244 58.046 58.200 0.150 0.000 1.039 136 S CB 1.151 64.410 63.200 0.098 0.000 0.902 136 S HN 0.860 nan 8.310 nan 0.000 0.516 137 Q N 1.516 121.392 119.800 0.127 0.000 2.167 137 Q HA -0.150 4.190 4.340 -0.000 0.000 0.202 137 Q C 1.302 177.350 176.000 0.080 0.000 0.970 137 Q CA 1.743 57.617 55.803 0.118 0.000 0.855 137 Q CB -0.013 28.789 28.738 0.107 0.000 0.911 137 Q HN 0.804 nan 8.270 nan 0.000 0.438 138 E N 0.330 120.569 120.200 0.066 0.000 2.028 138 E HA -0.111 4.239 4.350 -0.000 0.000 0.191 138 E C 1.784 178.404 176.600 0.033 0.000 0.988 138 E CA 1.278 57.703 56.400 0.042 0.000 0.799 138 E CB -0.338 29.383 29.700 0.035 0.000 0.755 138 E HN 0.432 nan 8.360 nan 0.000 0.447 139 A N 0.404 123.258 122.820 0.056 0.000 2.084 139 A HA -0.165 4.155 4.320 -0.000 0.000 0.221 139 A C 2.017 179.601 177.584 0.000 0.000 1.161 139 A CA 1.194 53.263 52.037 0.053 0.000 0.653 139 A CB -0.521 18.563 19.000 0.141 0.000 0.802 139 A HN 0.213 nan 8.150 nan 0.000 0.457 140 L N -1.726 119.506 121.223 0.015 0.000 2.477 140 L HA 0.076 4.416 4.340 -0.000 0.000 0.220 140 L C 1.841 178.701 176.870 -0.017 0.000 1.106 140 L CA -0.040 54.780 54.840 -0.034 0.000 0.851 140 L CB -0.012 42.031 42.059 -0.026 0.000 0.994 140 L HN 0.251 nan 8.230 nan 0.000 0.462 141 L N -0.203 121.020 121.223 -0.001 0.000 2.375 141 L HA 0.213 4.553 4.340 -0.000 0.000 0.215 141 L C 1.575 178.430 176.870 -0.026 0.000 1.108 141 L CA 0.504 55.348 54.840 0.008 0.000 0.830 141 L CB -0.749 41.323 42.059 0.021 0.000 0.959 141 L HN 0.065 nan 8.230 nan 0.000 0.457 145 P HA -0.165 nan 4.420 nan 0.000 0.222 145 P C 1.697 178.986 177.300 -0.018 0.000 1.147 145 P CA 1.575 64.683 63.100 0.012 0.000 0.790 145 P CB 0.340 32.032 31.700 -0.014 0.000 0.780 146 Q N -0.575 119.175 119.800 -0.083 0.000 2.364 146 Q HA -0.178 4.162 4.340 -0.000 0.000 0.209 146 Q C 0.173 175.964 176.000 -0.348 0.000 0.977 146 Q CA 1.630 57.291 55.803 -0.237 0.000 0.885 146 Q CB -1.351 27.172 28.738 -0.358 0.000 0.941 146 Q HN 0.466 nan 8.270 nan 0.000 0.464 147 H N 0.205 119.291 119.070 0.027 0.000 2.507 147 H HA 0.281 4.837 4.556 -0.000 0.000 0.281 147 H C 1.106 176.446 175.328 0.021 0.000 1.160 147 H CA -0.339 55.718 56.048 0.015 0.000 0.981 147 H CB 0.802 30.551 29.762 -0.020 0.000 1.665 147 H HN 0.176 nan 8.280 nan 0.000 0.554 148 K N 1.394 121.843 120.400 0.081 0.000 1.977 148 K HA -0.229 4.091 4.320 -0.000 0.000 0.218 148 K C 2.326 178.972 176.600 0.078 0.000 1.051 148 K CA 1.537 57.864 56.287 0.067 0.000 0.953 148 K CB -0.178 32.344 32.500 0.036 0.000 0.727 148 K HN 0.387 nan 8.250 nan 0.000 0.445 149 A N 0.655 123.514 122.820 0.065 0.000 1.909 149 A HA -0.253 4.067 4.320 -0.000 0.000 0.221 149 A C 2.326 179.945 177.584 0.057 0.000 1.223 149 A CA 2.504 54.575 52.037 0.057 0.000 0.658 149 A CB -1.258 17.774 19.000 0.052 0.000 0.831 149 A HN 0.364 nan 8.150 nan 0.000 0.462 150 V N -0.495 119.470 119.914 0.085 0.000 2.453 150 V HA -0.123 3.997 4.120 -0.000 0.000 0.247 150 V C 2.257 178.431 176.094 0.134 0.000 1.048 150 V CA 2.097 64.425 62.300 0.047 0.000 1.049 150 V CB -0.237 31.637 31.823 0.085 0.000 0.672 150 V HN 0.320 nan 8.190 nan 0.000 0.457 151 V N 0.090 120.112 119.914 0.179 0.000 3.241 151 V HA -0.180 3.940 4.120 -0.000 0.000 0.269 151 V C 2.230 178.438 176.094 0.190 0.000 1.151 151 V CA 1.842 64.274 62.300 0.220 0.000 1.158 151 V CB -0.632 31.240 31.823 0.083 0.000 0.764 151 V HN 0.627 nan 8.190 nan 0.000 0.508 152 Q N -0.686 119.187 119.800 0.121 0.000 2.391 152 Q HA 0.019 4.359 4.340 -0.000 0.000 0.211 152 Q C 2.197 178.239 176.000 0.070 0.000 0.908 152 Q CA 0.265 56.126 55.803 0.096 0.000 0.920 152 Q CB 0.220 28.998 28.738 0.067 0.000 1.056 152 Q HN 0.560 nan 8.270 nan 0.000 0.523 153 K N 0.497 120.909 120.400 0.020 0.000 2.305 153 K HA 0.027 4.347 4.320 -0.000 0.000 0.199 153 K C 0.860 177.392 176.600 -0.114 0.000 1.047 153 K CA 0.593 56.844 56.287 -0.060 0.000 0.976 153 K CB 0.434 32.846 32.500 -0.148 0.000 0.765 153 K HN 0.122 nan 8.250 nan 0.000 0.474 154 L N 0.728 121.907 121.223 -0.073 0.000 3.202 154 L HA 0.302 4.642 4.340 -0.000 0.000 0.278 154 L C -0.730 176.257 176.870 0.194 0.000 1.268 154 L CA -0.482 54.252 54.840 -0.177 0.000 1.034 154 L CB 1.278 42.951 42.059 -0.644 0.000 1.407 154 L HN -0.076 nan 8.230 nan 0.000 0.581 155 S N -0.031 115.867 115.700 0.331 0.000 2.543 155 S HA 0.538 5.008 4.470 -0.000 0.000 0.273 155 S C -0.735 174.033 174.600 0.279 0.000 1.152 155 S CA -0.788 57.649 58.200 0.396 0.000 0.910 155 S CB 2.440 65.837 63.200 0.328 0.000 1.105 155 S HN 0.198 nan 8.310 nan 0.000 0.465 156 R N 2.041 122.655 120.500 0.190 0.000 2.668 156 R HA 0.571 4.911 4.340 -0.000 0.000 0.279 156 R C -2.584 173.763 176.300 0.078 0.000 0.976 156 R CA -2.235 53.927 56.100 0.102 0.000 0.978 156 R CB 0.711 31.022 30.300 0.018 0.000 1.133 156 R HN 0.355 nan 8.270 nan 0.000 0.484 157 P HA 0.038 nan 4.420 nan 0.000 0.272 157 P C -0.538 176.785 177.300 0.037 0.000 1.230 157 P CA 0.039 63.169 63.100 0.052 0.000 0.788 157 P CB 0.647 32.373 31.700 0.044 0.000 0.949 158 E N 0.000 120.222 120.200 0.036 0.000 2.725 158 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 158 E CA 0.000 56.416 56.400 0.027 0.000 0.976 158 E CB 0.000 29.711 29.700 0.018 0.000 0.812 158 E HN 0.000 nan 8.360 nan 0.000 0.440