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 3fl8_1_E DATA FIRST_RESID 1 DATA SEQUENCE MIVSFMVAMD ENRVIGKDNN LPWRLPSELQ YVKKTTMGHP LIMGRKNYEA DATA SEQUENCE IGRPLPGRRN IIVTRNEGYH VEGCEVAHSV EEVFELCKNE EEIFIFGGAQ DATA SEQUENCE IYDLFLPYVD KLYITKIHHA FEGDTFFPEM DMTNWKEVFV EKGLTDEKNP DATA SEQUENCE YTYYYHVYEK QQLVPR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.309 176.300 0.015 0.000 1.140 1 M CA 0.000 55.308 55.300 0.013 0.000 0.988 1 M CB 0.000 32.620 32.600 0.033 0.000 1.302 2 I N 3.071 123.647 120.570 0.010 0.000 2.352 2 I HA 0.380 4.550 4.170 0.001 0.000 0.290 2 I C -0.456 175.662 176.117 0.001 0.000 1.036 2 I CA -0.934 60.371 61.300 0.008 0.000 1.336 2 I CB 1.573 39.561 38.000 -0.019 0.000 1.407 2 I HN 0.463 nan 8.210 nan 0.000 0.497 3 V N 6.179 126.143 119.914 0.083 0.000 2.348 3 V HA 0.240 4.361 4.120 0.001 0.000 0.270 3 V C 0.211 176.379 176.094 0.123 0.000 1.037 3 V CA -0.118 62.267 62.300 0.143 0.000 0.872 3 V CB 0.978 33.002 31.823 0.334 0.000 1.002 3 V HN 0.716 nan 8.190 nan 0.000 0.464 4 S N 5.158 120.881 115.700 0.038 0.000 2.482 4 S HA 0.689 5.159 4.470 0.001 0.000 0.303 4 S C -0.662 174.227 174.600 0.482 0.000 1.091 4 S CA -0.423 57.866 58.200 0.148 0.000 1.057 4 S CB 1.032 64.149 63.200 -0.139 0.000 1.031 4 S HN 0.424 nan 8.310 nan 0.000 0.485 5 F N 2.761 122.905 119.950 0.324 0.000 2.410 5 F HA 0.525 5.052 4.527 -0.000 0.000 0.348 5 F C 0.231 176.306 175.800 0.458 0.000 1.106 5 F CA -1.479 56.759 58.000 0.397 0.000 1.163 5 F CB 1.146 40.325 39.000 0.299 0.000 1.129 5 F HN 0.392 nan 8.300 nan 0.000 0.516 6 M N 5.809 125.783 119.600 0.623 0.000 2.078 6 M HA 0.635 5.116 4.480 0.001 0.000 0.320 6 M C -1.969 174.495 176.300 0.273 0.000 0.969 6 M CA -0.496 55.095 55.300 0.485 0.000 0.929 6 M CB 1.243 34.146 32.600 0.505 0.000 1.504 6 M HN 0.293 nan 8.290 nan 0.000 0.419 7 V N 4.120 124.113 119.914 0.132 0.000 2.971 7 V HA 0.988 5.108 4.120 0.001 0.000 0.309 7 V C -1.703 174.378 176.094 -0.021 0.000 1.130 7 V CA -0.230 62.027 62.300 -0.071 0.000 0.964 7 V CB 2.207 33.705 31.823 -0.542 0.000 1.029 7 V HN 1.060 nan 8.190 nan 0.000 0.427 8 A N 7.813 130.644 122.820 0.019 0.000 2.330 8 A HA 0.974 5.295 4.320 0.001 0.000 0.313 8 A C -0.605 177.045 177.584 0.110 0.000 1.124 8 A CA -0.476 51.603 52.037 0.070 0.000 0.774 8 A CB 1.296 20.410 19.000 0.190 0.000 1.198 8 A HN 1.518 nan 8.150 nan 0.000 0.465 9 M N 1.513 121.081 119.600 -0.053 0.000 2.575 9 M HA 0.675 5.155 4.480 0.001 0.000 0.284 9 M C -1.324 174.909 176.300 -0.113 0.000 1.253 9 M CA -0.822 54.487 55.300 0.015 0.000 0.861 9 M CB 1.941 34.557 32.600 0.027 0.000 1.733 9 M HN 0.615 nan 8.290 nan 0.000 0.462 10 D N 0.824 121.234 120.400 0.018 0.000 2.507 10 D HA 0.231 4.872 4.640 0.001 0.000 0.280 10 D C 0.402 176.760 176.300 0.097 0.000 1.219 10 D CA -0.051 53.989 54.000 0.066 0.000 1.085 10 D CB 0.300 41.296 40.800 0.327 0.000 1.134 10 D HN 0.822 nan 8.370 nan 0.000 0.583 11 E N -1.106 119.146 120.200 0.088 0.000 2.265 11 E HA -0.143 4.207 4.350 0.001 0.000 0.196 11 E C 0.527 177.169 176.600 0.069 0.000 0.996 11 E CA 1.044 57.467 56.400 0.038 0.000 0.832 11 E CB -0.373 29.319 29.700 -0.014 0.000 0.756 11 E HN 0.456 nan 8.360 nan 0.000 0.491 12 N N -0.097 118.685 118.700 0.136 0.000 2.234 12 N HA 0.196 4.936 4.740 0.001 0.000 0.227 12 N C -0.661 175.046 175.510 0.328 0.000 1.151 12 N CA -0.182 52.987 53.050 0.197 0.000 0.865 12 N CB 0.635 39.258 38.487 0.226 0.000 1.066 12 N HN -0.020 nan 8.380 nan 0.000 0.515 13 R N -1.152 119.507 120.500 0.265 0.000 3.936 13 R HA -0.126 4.214 4.340 0.001 0.000 0.366 13 R C -0.659 175.817 176.300 0.292 0.000 1.158 13 R CA 0.150 56.439 56.100 0.315 0.000 0.969 13 R CB -2.482 28.043 30.300 0.376 0.000 1.504 13 R HN 0.036 nan 8.270 nan 0.000 0.538 14 V N 2.644 122.649 119.914 0.152 0.000 2.599 14 V HA -0.014 4.107 4.120 0.001 0.000 0.300 14 V C 1.853 177.979 176.094 0.052 0.000 1.034 14 V CA 1.342 63.543 62.300 -0.164 0.000 1.115 14 V CB 0.690 32.471 31.823 -0.070 0.000 0.934 14 V HN 0.380 nan 8.190 nan 0.000 0.485 15 I N 1.547 122.072 120.570 -0.075 0.000 4.240 15 I HA 0.704 4.874 4.170 0.001 0.000 0.331 15 I C 0.620 176.611 176.117 -0.209 0.000 1.381 15 I CA 0.058 61.366 61.300 0.013 0.000 1.136 15 I CB 0.764 38.822 38.000 0.096 0.000 1.137 15 I HN 0.627 nan 8.210 nan 0.000 0.411 16 G N 1.448 110.072 108.800 -0.293 0.000 2.616 16 G HA2 0.526 4.486 3.960 0.001 0.000 0.294 16 G HA3 0.526 4.486 3.960 0.001 0.000 0.294 16 G C -2.218 172.511 174.900 -0.285 0.000 1.489 16 G CA -0.683 44.221 45.100 -0.327 0.000 0.836 16 G HN 0.064 nan 8.290 nan 0.000 0.527 17 K N 1.423 121.668 120.400 -0.258 0.000 2.541 17 K HA 0.568 4.888 4.320 0.001 0.000 0.250 17 K C 0.253 176.772 176.600 -0.135 0.000 0.950 17 K CA -0.098 56.088 56.287 -0.169 0.000 0.805 17 K CB 1.106 33.520 32.500 -0.143 0.000 1.166 17 K HN 0.642 nan 8.250 nan 0.000 0.430 18 D N 1.468 121.814 120.400 -0.089 0.000 3.307 18 D HA -0.333 4.307 4.640 0.001 0.000 0.197 18 D C -0.070 176.175 176.300 -0.093 0.000 1.363 18 D CA 1.784 55.740 54.000 -0.072 0.000 1.100 18 D CB -0.799 39.961 40.800 -0.067 0.000 0.616 18 D HN 0.721 nan 8.370 nan 0.000 0.719 19 N N 1.460 120.106 118.700 -0.091 0.000 2.839 19 N HA 0.330 5.070 4.740 0.001 0.000 0.314 19 N C -0.168 175.259 175.510 -0.138 0.000 1.449 19 N CA -0.244 52.743 53.050 -0.104 0.000 1.050 19 N CB -0.124 38.319 38.487 -0.074 0.000 1.364 19 N HN 0.315 nan 8.380 nan 0.000 0.512 20 N N -0.782 117.807 118.700 -0.185 0.000 2.853 20 N HA 0.533 5.274 4.740 0.001 0.000 0.258 20 N C -1.194 174.082 175.510 -0.390 0.000 1.444 20 N CA -0.445 52.459 53.050 -0.244 0.000 0.837 20 N CB 1.411 39.778 38.487 -0.201 0.000 1.489 20 N HN 0.187 nan 8.380 nan 0.000 0.529 21 L N 2.034 122.946 121.223 -0.518 0.000 2.319 21 L HA 0.308 4.648 4.340 0.001 0.000 0.280 21 L C -1.248 175.088 176.870 -0.890 0.000 1.099 21 L CA -1.269 52.998 54.840 -0.955 0.000 0.828 21 L CB 0.693 42.085 42.059 -1.111 0.000 1.150 21 L HN 0.367 nan 8.230 nan 0.000 0.442 22 P HA -0.075 nan 4.420 nan 0.000 0.230 22 P C -0.916 176.109 177.300 -0.458 0.000 1.158 22 P CA 0.712 63.470 63.100 -0.570 0.000 0.769 22 P CB 0.068 31.474 31.700 -0.490 0.000 0.807 23 W N -1.126 119.862 121.300 -0.520 0.000 2.820 23 W HA 0.681 5.341 4.660 0.000 0.000 0.350 23 W C -0.552 175.878 176.519 -0.149 0.000 1.116 23 W CA -1.521 55.615 57.345 -0.350 0.000 1.146 23 W CB 0.872 29.954 29.460 -0.629 0.000 1.433 23 W HN -0.468 nan 8.180 nan 0.000 0.561 24 R N 2.339 122.996 120.500 0.262 0.000 2.412 24 R HA 0.518 4.858 4.340 0.001 0.000 0.304 24 R C -1.626 174.791 176.300 0.195 0.000 1.066 24 R CA -0.489 55.703 56.100 0.154 0.000 0.923 24 R CB 0.395 30.745 30.300 0.085 0.000 1.156 24 R HN 0.805 nan 8.270 nan 0.000 0.513 25 L N 7.146 128.480 121.223 0.185 0.000 2.457 25 L HA 0.390 4.730 4.340 0.001 0.000 0.252 25 L C -1.835 175.075 176.870 0.068 0.000 1.132 25 L CA -1.997 52.883 54.840 0.067 0.000 0.938 25 L CB 1.843 43.806 42.059 -0.161 0.000 1.246 25 L HN 0.441 nan 8.230 nan 0.000 0.476 26 P HA -0.219 nan 4.420 nan 0.000 0.217 26 P C 1.753 179.117 177.300 0.107 0.000 1.151 26 P CA 1.195 64.342 63.100 0.078 0.000 0.849 26 P CB 0.409 32.148 31.700 0.065 0.000 0.787 27 S N -0.998 114.782 115.700 0.132 0.000 2.383 27 S HA -0.187 4.283 4.470 0.001 0.000 0.227 27 S C 2.040 176.809 174.600 0.282 0.000 1.026 27 S CA 1.033 59.353 58.200 0.201 0.000 0.981 27 S CB -0.819 62.532 63.200 0.252 0.000 0.818 27 S HN 0.036 nan 8.310 nan 0.000 0.472 28 E N 1.122 121.452 120.200 0.217 0.000 2.058 28 E HA -0.124 4.226 4.350 0.001 0.000 0.194 28 E C 2.083 178.869 176.600 0.309 0.000 0.997 28 E CA 1.282 57.849 56.400 0.280 0.000 0.801 28 E CB -0.429 29.250 29.700 -0.036 0.000 0.746 28 E HN 0.575 nan 8.360 nan 0.000 0.450 29 L N 0.428 121.770 121.223 0.198 0.000 2.131 29 L HA -0.191 4.150 4.340 0.001 0.000 0.210 29 L C 2.720 179.671 176.870 0.134 0.000 1.092 29 L CA 0.964 55.904 54.840 0.167 0.000 0.759 29 L CB -0.348 41.780 42.059 0.115 0.000 0.903 29 L HN 0.141 nan 8.230 nan 0.000 0.435 30 Q N -0.518 119.364 119.800 0.136 0.000 2.119 30 Q HA -0.232 4.108 4.340 0.001 0.000 0.201 30 Q C 2.007 178.055 176.000 0.080 0.000 0.972 30 Q CA 1.587 57.444 55.803 0.090 0.000 0.847 30 Q CB -0.359 28.436 28.738 0.095 0.000 0.903 30 Q HN 0.516 nan 8.270 nan 0.000 0.433 31 Y N -0.659 119.648 120.300 0.011 0.000 2.181 31 Y HA -0.192 4.358 4.550 0.000 0.000 0.288 31 Y C 1.818 177.664 175.900 -0.090 0.000 1.146 31 Y CA 1.521 59.557 58.100 -0.106 0.000 1.164 31 Y CB -0.296 38.008 38.460 -0.260 0.000 0.982 31 Y HN -0.047 nan 8.280 nan 0.000 0.515 32 V N 1.285 121.216 119.914 0.029 0.000 2.255 32 V HA -0.365 3.755 4.120 0.001 0.000 0.247 32 V C 2.492 178.448 176.094 -0.229 0.000 1.051 32 V CA 2.470 64.723 62.300 -0.079 0.000 1.018 32 V CB -0.811 31.110 31.823 0.164 0.000 0.641 32 V HN 0.410 nan 8.190 nan 0.000 0.445 33 K N 0.371 120.691 120.400 -0.133 0.000 2.032 33 K HA -0.281 4.039 4.320 0.001 0.000 0.209 33 K C 2.322 178.799 176.600 -0.205 0.000 1.048 33 K CA 2.192 58.386 56.287 -0.155 0.000 0.927 33 K CB -0.240 32.210 32.500 -0.082 0.000 0.712 33 K HN 0.416 nan 8.250 nan 0.000 0.441 34 K N -0.213 120.060 120.400 -0.211 0.000 2.026 34 K HA -0.123 4.197 4.320 0.001 0.000 0.208 34 K C 1.785 178.203 176.600 -0.302 0.000 1.048 34 K CA 2.026 58.181 56.287 -0.219 0.000 0.929 34 K CB -0.109 32.276 32.500 -0.191 0.000 0.713 34 K HN 0.160 nan 8.250 nan 0.000 0.439 35 T N 0.048 114.303 114.554 -0.499 0.000 2.821 35 T HA -0.096 4.254 4.350 0.001 0.000 0.267 35 T C 1.631 175.994 174.700 -0.562 0.000 1.046 35 T CA 1.753 63.511 62.100 -0.570 0.000 1.139 35 T CB -0.246 68.095 68.868 -0.879 0.000 0.871 35 T HN 0.541 nan 8.240 nan 0.000 0.454 36 T N -0.389 113.782 114.554 -0.638 0.000 3.144 36 T HA 0.344 4.694 4.350 0.001 0.000 0.249 36 T C 0.619 175.205 174.700 -0.190 0.000 1.089 36 T CA -0.280 61.417 62.100 -0.670 0.000 0.989 36 T CB -0.515 67.896 68.868 -0.762 0.000 0.992 36 T HN 0.253 nan 8.240 nan 0.000 0.540 37 M N 2.266 121.781 119.600 -0.143 0.000 2.303 37 M HA 0.350 4.830 4.480 0.001 0.000 0.350 37 M C 1.199 177.419 176.300 -0.134 0.000 1.518 37 M CA 1.489 56.722 55.300 -0.111 0.000 1.070 37 M CB -0.428 32.107 32.600 -0.108 0.000 1.910 37 M HN 0.617 nan 8.290 nan 0.000 0.458 38 G N 3.308 112.003 108.800 -0.174 0.000 2.136 38 G HA2 -0.251 3.709 3.960 0.001 0.000 0.242 38 G HA3 -0.251 3.709 3.960 0.001 0.000 0.242 38 G C -0.621 174.014 174.900 -0.442 0.000 0.989 38 G CA 0.361 45.288 45.100 -0.288 0.000 0.682 38 G HN 0.881 nan 8.290 nan 0.000 0.522 39 H N -0.461 118.625 119.070 0.027 0.000 2.768 39 H HA 0.537 5.093 4.556 0.001 0.000 0.371 39 H C -2.595 172.780 175.328 0.078 0.000 1.151 39 H CA -2.048 54.062 56.048 0.104 0.000 1.165 39 H CB 2.063 32.002 29.762 0.295 0.000 1.722 39 H HN 0.059 nan 8.280 nan 0.000 0.543 40 P HA 0.022 nan 4.420 nan 0.000 0.268 40 P C -0.636 176.727 177.300 0.106 0.000 1.205 40 P CA 0.106 63.264 63.100 0.097 0.000 0.771 40 P CB 0.683 32.427 31.700 0.073 0.000 0.858 41 L N 4.180 125.401 121.223 -0.004 0.000 2.272 41 L HA 0.406 4.747 4.340 0.001 0.000 0.289 41 L C -0.102 176.746 176.870 -0.038 0.000 1.032 41 L CA -0.729 54.073 54.840 -0.064 0.000 0.810 41 L CB 0.802 42.696 42.059 -0.274 0.000 1.205 41 L HN 0.170 nan 8.230 nan 0.000 0.422 42 I N 5.680 126.244 120.570 -0.011 0.000 2.339 42 I HA 0.447 4.618 4.170 0.001 0.000 0.290 42 I C 0.057 176.165 176.117 -0.015 0.000 0.994 42 I CA -0.284 60.975 61.300 -0.067 0.000 1.191 42 I CB 1.311 39.173 38.000 -0.230 0.000 1.343 42 I HN 0.661 nan 8.210 nan 0.000 0.458 43 M N 3.785 123.387 119.600 0.004 0.000 2.531 43 M HA 0.780 5.260 4.480 0.001 0.000 0.286 43 M C -0.088 176.208 176.300 -0.007 0.000 1.232 43 M CA -0.706 54.616 55.300 0.037 0.000 0.877 43 M CB 2.174 34.882 32.600 0.179 0.000 1.726 43 M HN 0.422 nan 8.290 nan 0.000 0.463 44 G N 1.055 109.834 108.800 -0.036 0.000 2.636 44 G HA2 0.232 4.193 3.960 0.001 0.000 0.246 44 G HA3 0.232 4.193 3.960 0.001 0.000 0.246 44 G C 0.327 175.204 174.900 -0.039 0.000 1.216 44 G CA -0.477 44.588 45.100 -0.058 0.000 0.854 44 G HN 1.016 nan 8.290 nan 0.000 0.572 45 R N 0.254 120.683 120.500 -0.118 0.000 2.070 45 R HA -0.101 4.240 4.340 0.001 0.000 0.233 45 R C 2.441 178.739 176.300 -0.003 0.000 1.137 45 R CA 1.775 57.791 56.100 -0.141 0.000 0.945 45 R CB -0.317 29.742 30.300 -0.401 0.000 0.845 45 R HN 0.617 nan 8.270 nan 0.000 0.430 46 K N 0.137 120.516 120.400 -0.036 0.000 2.044 46 K HA -0.202 4.118 4.320 0.001 0.000 0.210 46 K C 2.000 178.600 176.600 -0.001 0.000 1.049 46 K CA 1.957 58.234 56.287 -0.015 0.000 0.927 46 K CB -0.341 32.138 32.500 -0.034 0.000 0.713 46 K HN 0.191 nan 8.250 nan 0.000 0.443 47 N N 0.276 118.977 118.700 0.002 0.000 2.120 47 N HA -0.206 4.534 4.740 0.001 0.000 0.188 47 N C 1.681 177.229 175.510 0.062 0.000 1.024 47 N CA 1.126 54.180 53.050 0.006 0.000 0.852 47 N CB -0.178 38.307 38.487 -0.003 0.000 1.003 47 N HN 0.259 nan 8.380 nan 0.000 0.424 48 Y N 1.061 121.366 120.300 0.009 0.000 2.242 48 Y HA -0.041 4.510 4.550 0.001 0.000 0.291 48 Y C 1.893 177.812 175.900 0.033 0.000 1.137 48 Y CA 1.582 59.704 58.100 0.037 0.000 1.181 48 Y CB -0.156 38.330 38.460 0.043 0.000 0.989 48 Y HN 0.169 nan 8.280 nan 0.000 0.527 49 E N -0.135 120.073 120.200 0.013 0.000 2.204 49 E HA -0.124 4.227 4.350 0.001 0.000 0.194 49 E C 2.264 178.788 176.600 -0.127 0.000 0.989 49 E CA 0.715 57.081 56.400 -0.058 0.000 0.824 49 E CB -0.207 29.536 29.700 0.073 0.000 0.756 49 E HN 0.582 nan 8.360 nan 0.000 0.477 50 A N 0.791 123.549 122.820 -0.103 0.000 2.015 50 A HA -0.123 4.198 4.320 0.001 0.000 0.219 50 A C 2.036 179.538 177.584 -0.137 0.000 1.163 50 A CA 0.876 52.847 52.037 -0.110 0.000 0.646 50 A CB -0.339 18.600 19.000 -0.102 0.000 0.806 50 A HN 0.154 nan 8.150 nan 0.000 0.448 51 I N -1.879 118.585 120.570 -0.177 0.000 2.716 51 I HA 0.076 4.246 4.170 0.001 0.000 0.259 51 I C 2.092 178.072 176.117 -0.229 0.000 1.172 51 I CA 0.870 62.067 61.300 -0.172 0.000 1.478 51 I CB -0.142 37.781 38.000 -0.128 0.000 1.104 51 I HN 0.481 nan 8.210 nan 0.000 0.439 52 G N 1.820 110.414 108.800 -0.344 0.000 2.383 52 G HA2 -0.284 3.676 3.960 0.001 0.000 0.229 52 G HA3 -0.284 3.676 3.960 0.001 0.000 0.229 52 G C 0.585 175.312 174.900 -0.289 0.000 1.089 52 G CA 0.312 45.251 45.100 -0.269 0.000 0.640 52 G HN 0.498 nan 8.290 nan 0.000 0.510 53 R N 0.124 120.454 120.500 -0.285 0.000 2.808 53 R HA 0.662 5.002 4.340 0.001 0.000 0.272 53 R C -3.388 172.899 176.300 -0.022 0.000 0.995 53 R CA -2.012 54.021 56.100 -0.112 0.000 0.917 53 R CB 1.511 31.781 30.300 -0.049 0.000 1.217 53 R HN 0.089 nan 8.270 nan 0.000 0.471 54 P HA 0.071 nan 4.420 nan 0.000 0.267 54 P C -0.581 176.753 177.300 0.058 0.000 1.205 54 P CA -0.072 63.148 63.100 0.199 0.000 0.765 54 P CB 0.450 32.231 31.700 0.136 0.000 0.828 55 L N 6.304 127.540 121.223 0.022 0.000 2.385 55 L HA 0.225 4.566 4.340 0.001 0.000 0.281 55 L C -1.869 174.973 176.870 -0.047 0.000 1.106 55 L CA -1.933 52.881 54.840 -0.042 0.000 0.856 55 L CB -0.053 41.940 42.059 -0.110 0.000 1.186 55 L HN 0.189 nan 8.230 nan 0.000 0.453 56 P HA 0.048 nan 4.420 nan 0.000 0.268 56 P C 0.875 178.143 177.300 -0.054 0.000 1.208 56 P CA 0.397 63.475 63.100 -0.036 0.000 0.777 56 P CB 0.739 32.421 31.700 -0.031 0.000 0.875 57 G N 0.616 109.387 108.800 -0.050 0.000 2.179 57 G HA2 -0.245 3.715 3.960 0.001 0.000 0.260 57 G HA3 -0.245 3.715 3.960 0.001 0.000 0.260 57 G C 0.061 174.919 174.900 -0.070 0.000 0.977 57 G CA -0.105 44.959 45.100 -0.060 0.000 0.641 57 G HN 0.611 nan 8.290 nan 0.000 0.533 58 R N -0.923 119.537 120.500 -0.067 0.000 2.771 58 R HA 0.637 4.978 4.340 0.001 0.000 0.274 58 R C 0.030 176.301 176.300 -0.047 0.000 0.987 58 R CA -0.988 55.073 56.100 -0.065 0.000 0.908 58 R CB 0.978 31.222 30.300 -0.093 0.000 1.213 58 R HN 0.185 nan 8.270 nan 0.000 0.468 59 R N 1.626 122.106 120.500 -0.033 0.000 2.399 59 R HA 0.093 4.433 4.340 0.001 0.000 0.324 59 R C -0.455 175.823 176.300 -0.036 0.000 1.030 59 R CA 0.223 56.307 56.100 -0.026 0.000 0.984 59 R CB 0.028 30.322 30.300 -0.009 0.000 0.961 59 R HN 0.438 nan 8.270 nan 0.000 0.433 60 N N 4.626 123.302 118.700 -0.042 0.000 2.420 60 N HA 0.179 4.919 4.740 0.001 0.000 0.249 60 N C -0.490 174.980 175.510 -0.067 0.000 1.033 60 N CA -0.092 52.928 53.050 -0.050 0.000 0.944 60 N CB 1.215 39.689 38.487 -0.022 0.000 1.113 60 N HN 0.300 nan 8.380 nan 0.000 0.502 61 I N 4.066 124.598 120.570 -0.063 0.000 2.355 61 I HA 0.362 4.532 4.170 0.001 0.000 0.288 61 I C 0.017 176.082 176.117 -0.086 0.000 0.999 61 I CA -0.588 60.669 61.300 -0.073 0.000 1.163 61 I CB 1.308 39.275 38.000 -0.054 0.000 1.316 61 I HN 0.270 nan 8.210 nan 0.000 0.454 62 I N 6.810 127.308 120.570 -0.120 0.000 2.353 62 I HA 0.305 4.475 4.170 0.001 0.000 0.293 62 I C -0.324 175.704 176.117 -0.148 0.000 0.992 62 I CA -0.795 60.428 61.300 -0.128 0.000 1.268 62 I CB 1.725 39.631 38.000 -0.158 0.000 1.387 62 I HN 0.182 nan 8.210 nan 0.000 0.478 63 V N 5.280 125.117 119.914 -0.129 0.000 2.347 63 V HA 0.483 4.604 4.120 0.001 0.000 0.280 63 V C 0.041 176.033 176.094 -0.169 0.000 1.021 63 V CA -0.132 62.091 62.300 -0.129 0.000 0.847 63 V CB 1.379 33.185 31.823 -0.030 0.000 0.990 63 V HN 0.835 nan 8.190 nan 0.000 0.444 64 T N 4.069 118.501 114.554 -0.204 0.000 2.932 64 T HA 0.323 4.674 4.350 0.001 0.000 0.318 64 T C 0.612 175.291 174.700 -0.035 0.000 1.265 64 T CA -0.588 61.406 62.100 -0.176 0.000 1.036 64 T CB 1.818 70.481 68.868 -0.342 0.000 1.209 64 T HN 0.684 nan 8.240 nan 0.000 0.484 65 R N 2.496 122.992 120.500 -0.006 0.000 2.189 65 R HA 0.039 4.379 4.340 0.001 0.000 0.218 65 R C 0.528 176.885 176.300 0.094 0.000 1.074 65 R CA 0.631 56.763 56.100 0.053 0.000 0.991 65 R CB -0.126 30.179 30.300 0.009 0.000 0.883 65 R HN 0.515 nan 8.270 nan 0.000 0.457 66 N N 1.821 120.567 118.700 0.077 0.000 2.406 66 N HA -0.065 4.675 4.740 0.001 0.000 0.265 66 N C 0.171 175.779 175.510 0.163 0.000 1.203 66 N CA 0.296 53.399 53.050 0.089 0.000 0.945 66 N CB 0.899 39.426 38.487 0.067 0.000 1.165 66 N HN 0.119 nan 8.380 nan 0.000 0.485 67 E N 2.345 122.560 120.200 0.024 0.000 2.333 67 E HA -0.077 4.273 4.350 0.001 0.000 0.198 67 E C 1.276 177.877 176.600 0.001 0.000 1.007 67 E CA 0.784 57.103 56.400 -0.135 0.000 0.845 67 E CB -0.063 29.511 29.700 -0.210 0.000 0.766 67 E HN 0.789 nan 8.360 nan 0.000 0.507 68 G N -0.371 108.463 108.800 0.056 0.000 2.683 68 G HA2 -0.153 3.807 3.960 0.001 0.000 0.213 68 G HA3 -0.153 3.807 3.960 0.001 0.000 0.213 68 G C 0.401 175.335 174.900 0.056 0.000 1.142 68 G CA -0.406 44.743 45.100 0.082 0.000 0.793 68 G HN 0.185 nan 8.290 nan 0.000 0.534 69 Y N 2.047 122.291 120.300 -0.095 0.000 2.721 69 Y HA 0.300 4.850 4.550 0.001 0.000 0.329 69 Y C 0.030 175.701 175.900 -0.382 0.000 1.211 69 Y CA 0.108 58.127 58.100 -0.135 0.000 1.512 69 Y CB 0.036 38.437 38.460 -0.098 0.000 1.249 69 Y HN 0.264 nan 8.280 nan 0.000 0.549 70 H N 2.363 121.120 119.070 -0.521 0.000 2.961 70 H HA 0.653 5.210 4.556 0.001 0.000 0.371 70 H C -1.481 173.512 175.328 -0.558 0.000 1.190 70 H CA -0.910 54.901 56.048 -0.395 0.000 1.138 70 H CB 2.074 31.729 29.762 -0.179 0.000 1.816 70 H HN 0.489 nan 8.280 nan 0.000 0.551 71 V N 0.373 120.147 119.914 -0.233 0.000 2.817 71 V HA 0.638 4.759 4.120 0.001 0.000 0.303 71 V C -0.610 175.426 176.094 -0.096 0.000 1.151 71 V CA -0.145 62.035 62.300 -0.199 0.000 0.929 71 V CB 1.045 32.714 31.823 -0.256 0.000 1.030 71 V HN 1.067 nan 8.190 nan 0.000 0.427 72 E N 3.240 123.409 120.200 -0.052 0.000 2.437 72 E HA 0.419 4.769 4.350 0.001 0.000 0.263 72 E C 1.469 178.057 176.600 -0.020 0.000 1.030 72 E CA 0.398 56.780 56.400 -0.030 0.000 0.934 72 E CB 0.295 29.984 29.700 -0.018 0.000 0.943 72 E HN 2.762 nan 8.360 nan 0.000 0.444 73 G N -0.416 108.372 108.800 -0.019 0.000 2.189 73 G HA2 -0.276 3.684 3.960 0.001 0.000 0.267 73 G HA3 -0.276 3.684 3.960 0.001 0.000 0.267 73 G C 0.481 175.364 174.900 -0.028 0.000 0.975 73 G CA 0.672 45.764 45.100 -0.013 0.000 0.644 73 G HN 1.255 nan 8.290 nan 0.000 0.537 74 C N 0.471 119.736 119.300 -0.059 0.000 2.634 74 C HA 0.708 5.169 4.460 0.001 0.000 0.313 74 C C 0.331 175.281 174.990 -0.067 0.000 1.198 74 C CA -1.077 57.883 59.018 -0.097 0.000 1.605 74 C CB 1.733 29.335 27.740 -0.229 0.000 2.196 74 C HN 0.543 nan 8.230 nan 0.000 0.486 75 E N 0.542 120.705 120.200 -0.061 0.000 2.283 75 E HA 0.614 4.964 4.350 0.001 0.000 0.267 75 E C -1.156 175.402 176.600 -0.071 0.000 1.045 75 E CA -0.497 55.880 56.400 -0.039 0.000 0.884 75 E CB 1.306 30.990 29.700 -0.026 0.000 1.106 75 E HN 0.395 nan 8.360 nan 0.000 0.408 76 V N 1.222 121.091 119.914 -0.075 0.000 2.540 76 V HA 0.634 4.754 4.120 0.001 0.000 0.302 76 V C -0.449 175.473 176.094 -0.288 0.000 1.035 76 V CA -0.706 61.491 62.300 -0.173 0.000 0.873 76 V CB 1.455 33.171 31.823 -0.178 0.000 0.992 76 V HN 0.791 nan 8.190 nan 0.000 0.428 77 A N 2.338 124.947 122.820 -0.352 0.000 2.356 77 A HA 0.825 5.145 4.320 0.001 0.000 0.323 77 A C -0.323 176.952 177.584 -0.515 0.000 1.119 77 A CA -0.463 51.370 52.037 -0.339 0.000 0.790 77 A CB 0.955 19.878 19.000 -0.129 0.000 1.273 77 A HN 1.016 nan 8.150 nan 0.000 0.452 78 H N 0.005 119.055 119.070 -0.033 0.000 2.784 78 H HA 0.406 4.962 4.556 0.001 0.000 0.273 78 H C 0.106 175.405 175.328 -0.048 0.000 1.112 78 H CA 0.649 56.672 56.048 -0.041 0.000 1.162 78 H CB 0.593 30.334 29.762 -0.034 0.000 1.586 78 H HN 0.745 nan 8.280 nan 0.000 0.548 79 S N -1.819 113.886 115.700 0.009 0.000 2.611 79 S HA 0.142 4.612 4.470 0.001 0.000 0.270 79 S C 0.456 174.977 174.600 -0.132 0.000 1.131 79 S CA -0.580 57.592 58.200 -0.046 0.000 0.826 79 S CB 0.851 64.045 63.200 -0.011 0.000 1.095 79 S HN -0.134 nan 8.310 nan 0.000 0.461 80 V N 1.761 121.519 119.914 -0.260 0.000 2.287 80 V HA -0.187 3.933 4.120 0.001 0.000 0.248 80 V C 2.830 178.685 176.094 -0.400 0.000 1.053 80 V CA 2.619 64.603 62.300 -0.528 0.000 1.027 80 V CB -1.131 30.319 31.823 -0.622 0.000 0.646 80 V HN 1.053 nan 8.190 nan 0.000 0.447 81 E N 0.317 120.433 120.200 -0.141 0.000 2.086 81 E HA -0.324 4.026 4.350 0.001 0.000 0.200 81 E C 2.096 178.706 176.600 0.017 0.000 1.012 81 E CA 2.182 58.588 56.400 0.009 0.000 0.812 81 E CB -0.252 29.468 29.700 0.034 0.000 0.743 81 E HN 0.738 nan 8.360 nan 0.000 0.453 82 E N -0.040 120.156 120.200 -0.007 0.000 2.110 82 E HA -0.150 4.200 4.350 0.001 0.000 0.193 82 E C 2.282 178.883 176.600 0.003 0.000 0.988 82 E CA 1.230 57.643 56.400 0.022 0.000 0.804 82 E CB 0.092 29.820 29.700 0.047 0.000 0.745 82 E HN 0.186 nan 8.360 nan 0.000 0.458 83 V N 0.834 120.710 119.914 -0.064 0.000 2.295 83 V HA -0.247 3.873 4.120 0.001 0.000 0.246 83 V C 1.945 178.041 176.094 0.003 0.000 1.049 83 V CA 1.639 63.901 62.300 -0.064 0.000 1.024 83 V CB -0.479 31.310 31.823 -0.057 0.000 0.648 83 V HN 0.195 nan 8.190 nan 0.000 0.447 84 F N 0.686 120.674 119.950 0.063 0.000 2.234 84 F HA -0.083 4.444 4.527 -0.000 0.000 0.299 84 F C 2.394 178.206 175.800 0.019 0.000 1.087 84 F CA 1.444 59.460 58.000 0.027 0.000 1.340 84 F CB -0.828 38.152 39.000 -0.033 0.000 1.031 84 F HN 0.280 nan 8.300 nan 0.000 0.500 85 E N 0.983 121.296 120.200 0.189 0.000 2.031 85 E HA -0.184 4.167 4.350 0.001 0.000 0.193 85 E C 2.084 178.739 176.600 0.092 0.000 0.994 85 E CA 1.543 58.013 56.400 0.115 0.000 0.800 85 E CB -0.743 29.007 29.700 0.083 0.000 0.752 85 E HN 0.410 nan 8.360 nan 0.000 0.447 86 L N -0.223 121.046 121.223 0.076 0.000 2.081 86 L HA -0.191 4.149 4.340 0.001 0.000 0.212 86 L C 1.844 178.753 176.870 0.066 0.000 1.080 86 L CA 1.241 56.115 54.840 0.057 0.000 0.754 86 L CB -0.272 41.808 42.059 0.034 0.000 0.893 86 L HN 0.327 nan 8.230 nan 0.000 0.433 87 C N -0.972 118.387 119.300 0.098 0.000 2.589 87 C HA 0.078 4.539 4.460 0.001 0.000 0.307 87 C C 2.214 177.269 174.990 0.109 0.000 1.328 87 C CA -0.914 58.166 59.018 0.105 0.000 1.742 87 C CB -0.963 26.854 27.740 0.129 0.000 2.037 87 C HN 0.391 nan 8.230 nan 0.000 0.592 88 K N 2.108 122.566 120.400 0.095 0.000 2.090 88 K HA -0.253 4.067 4.320 0.001 0.000 0.218 88 K C 1.313 177.945 176.600 0.053 0.000 1.055 88 K CA 1.933 58.263 56.287 0.071 0.000 0.941 88 K CB -0.001 32.532 32.500 0.055 0.000 0.722 88 K HN 0.526 nan 8.250 nan 0.000 0.458 89 N N 0.471 119.201 118.700 0.050 0.000 2.236 89 N HA -0.003 4.738 4.740 0.001 0.000 0.196 89 N C -0.534 175.005 175.510 0.049 0.000 1.114 89 N CA 0.252 53.326 53.050 0.041 0.000 0.859 89 N CB 0.470 38.977 38.487 0.032 0.000 0.982 89 N HN 0.209 nan 8.380 nan 0.000 0.493 90 E N 1.105 121.344 120.200 0.065 0.000 2.373 90 E HA -0.034 4.316 4.350 0.001 0.000 0.267 90 E C 0.900 177.551 176.600 0.085 0.000 1.032 90 E CA 0.048 56.498 56.400 0.084 0.000 0.889 90 E CB 1.626 31.387 29.700 0.100 0.000 0.984 90 E HN 0.310 nan 8.360 nan 0.000 0.425 91 E N 2.039 122.308 120.200 0.115 0.000 2.112 91 E HA -0.112 4.239 4.350 0.001 0.000 0.190 91 E C -0.039 176.601 176.600 0.066 0.000 0.979 91 E CA 0.756 57.218 56.400 0.103 0.000 0.814 91 E CB 0.490 30.276 29.700 0.143 0.000 0.762 91 E HN 0.535 nan 8.360 nan 0.000 0.460 92 E N 0.295 120.540 120.200 0.075 0.000 2.354 92 E HA 0.306 4.656 4.350 0.001 0.000 0.283 92 E C -1.142 175.378 176.600 -0.134 0.000 0.938 92 E CA -0.577 55.744 56.400 -0.132 0.000 0.777 92 E CB 1.355 30.823 29.700 -0.386 0.000 1.222 92 E HN 0.254 nan 8.360 nan 0.000 0.423 93 I N -0.315 120.126 120.570 -0.214 0.000 2.846 93 I HA 0.645 4.815 4.170 0.001 0.000 0.307 93 I C -1.328 174.566 176.117 -0.371 0.000 1.053 93 I CA -1.074 60.144 61.300 -0.137 0.000 1.050 93 I CB 1.618 39.613 38.000 -0.008 0.000 1.239 93 I HN 0.361 nan 8.210 nan 0.000 0.439 94 F N 4.948 124.903 119.950 0.008 0.000 2.403 94 F HA 0.471 4.998 4.527 0.001 0.000 0.355 94 F C -0.011 175.829 175.800 0.066 0.000 1.119 94 F CA -0.791 57.242 58.000 0.056 0.000 1.007 94 F CB 1.499 40.503 39.000 0.007 0.000 1.194 94 F HN 0.208 nan 8.300 nan 0.000 0.443 95 I N 4.447 125.145 120.570 0.213 0.000 2.505 95 I HA -0.085 4.085 4.170 0.001 0.000 0.287 95 I C 0.640 176.885 176.117 0.213 0.000 1.104 95 I CA 0.313 61.640 61.300 0.044 0.000 1.387 95 I CB -0.298 37.675 38.000 -0.045 0.000 1.404 95 I HN 0.595 nan 8.210 nan 0.000 0.528 96 F N 5.084 124.985 119.950 -0.081 0.000 2.727 96 F HA 0.429 4.956 4.527 0.000 0.000 0.302 96 F C 1.206 176.922 175.800 -0.140 0.000 1.097 96 F CA 0.346 58.339 58.000 -0.012 0.000 1.330 96 F CB 0.253 39.251 39.000 -0.003 0.000 1.084 96 F HN 0.695 nan 8.300 nan 0.000 0.578 97 G N -0.268 108.222 108.800 -0.516 0.000 2.466 97 G HA2 0.402 4.362 3.960 0.001 0.000 0.316 97 G HA3 0.402 4.362 3.960 0.001 0.000 0.316 97 G C -0.165 174.437 174.900 -0.496 0.000 1.270 97 G CA -0.337 44.192 45.100 -0.952 0.000 0.982 97 G HN 1.175 nan 8.290 nan 0.000 0.506 98 G N -2.001 106.599 108.800 -0.334 0.000 3.439 98 G HA2 0.484 4.445 3.960 0.001 0.000 0.686 98 G HA3 0.484 4.445 3.960 0.001 0.000 0.686 98 G C 1.108 175.907 174.900 -0.169 0.000 1.075 98 G CA 0.753 45.742 45.100 -0.185 0.000 0.926 98 G HN 2.472 nan 8.290 nan 0.000 0.485 99 A N 2.046 124.901 122.820 0.058 0.000 1.903 99 A HA -0.197 4.123 4.320 0.001 0.000 0.219 99 A C 2.318 179.968 177.584 0.110 0.000 1.191 99 A CA 2.596 54.753 52.037 0.199 0.000 0.638 99 A CB -0.439 18.664 19.000 0.171 0.000 0.823 99 A HN 0.952 nan 8.150 nan 0.000 0.451 100 Q N -0.942 118.880 119.800 0.038 0.000 2.170 100 Q HA -0.105 4.235 4.340 0.001 0.000 0.203 100 Q C 1.964 177.978 176.000 0.023 0.000 0.976 100 Q CA 1.226 57.046 55.803 0.028 0.000 0.858 100 Q CB -0.238 28.505 28.738 0.008 0.000 0.907 100 Q HN 0.652 nan 8.270 nan 0.000 0.433 101 I N -0.383 120.162 120.570 -0.043 0.000 2.315 101 I HA -0.229 3.941 4.170 0.001 0.000 0.248 101 I C 1.806 177.952 176.117 0.048 0.000 1.117 101 I CA 1.464 62.754 61.300 -0.017 0.000 1.404 101 I CB -1.181 36.733 38.000 -0.144 0.000 1.071 101 I HN 0.204 nan 8.210 nan 0.000 0.419 102 Y N 1.486 121.775 120.300 -0.019 0.000 2.181 102 Y HA -0.215 4.336 4.550 0.000 0.000 0.288 102 Y C 2.499 178.458 175.900 0.099 0.000 1.146 102 Y CA 1.088 59.072 58.100 -0.193 0.000 1.164 102 Y CB -0.841 37.441 38.460 -0.296 0.000 0.982 102 Y HN 0.230 nan 8.280 nan 0.000 0.515 103 D N -0.145 120.389 120.400 0.223 0.000 2.117 103 D HA -0.146 4.494 4.640 0.001 0.000 0.197 103 D C 2.322 178.724 176.300 0.170 0.000 0.987 103 D CA 1.006 55.110 54.000 0.173 0.000 0.829 103 D CB -0.395 40.460 40.800 0.092 0.000 0.961 103 D HN 0.294 nan 8.370 nan 0.000 0.460 104 L N -0.546 120.754 121.223 0.128 0.000 2.079 104 L HA -0.164 4.176 4.340 0.001 0.000 0.210 104 L C 1.910 178.789 176.870 0.014 0.000 1.081 104 L CA 0.986 55.824 54.840 -0.002 0.000 0.752 104 L CB -0.269 41.699 42.059 -0.152 0.000 0.896 104 L HN -0.011 nan 8.230 nan 0.000 0.433 105 F N -1.828 118.339 119.950 0.361 0.000 2.727 105 F HA 0.015 4.543 4.527 0.002 0.000 0.302 105 F C 1.805 177.973 175.800 0.613 0.000 1.097 105 F CA -0.211 58.137 58.000 0.581 0.000 1.330 105 F CB 0.055 39.401 39.000 0.577 0.000 1.084 105 F HN -0.087 nan 8.300 nan 0.000 0.578 106 L N 1.883 123.474 121.223 0.613 0.000 2.043 106 L HA -0.138 4.202 4.340 0.001 0.000 0.212 106 L C -0.685 176.262 176.870 0.129 0.000 1.075 106 L CA 2.240 57.317 54.840 0.395 0.000 0.752 106 L CB -1.641 40.582 42.059 0.273 0.000 0.891 106 L HN -0.061 nan 8.230 nan 0.000 0.432 107 P HA -0.096 nan 4.420 nan 0.000 0.230 107 P C 0.224 177.246 177.300 -0.463 0.000 1.158 107 P CA 1.318 64.176 63.100 -0.404 0.000 0.769 107 P CB -0.042 31.207 31.700 -0.753 0.000 0.807 108 Y N -3.017 117.432 120.300 0.248 0.000 2.500 108 Y HA 0.221 4.771 4.550 -0.000 0.000 0.246 108 Y C 1.016 177.049 175.900 0.222 0.000 1.146 108 Y CA -0.665 57.586 58.100 0.251 0.000 1.230 108 Y CB -0.199 38.530 38.460 0.448 0.000 1.214 108 Y HN -0.293 nan 8.280 nan 0.000 0.526 109 V N 2.409 122.484 119.914 0.268 0.000 2.655 109 V HA 0.004 4.124 4.120 0.001 0.000 0.300 109 V C 0.342 176.572 176.094 0.226 0.000 1.044 109 V CA 0.898 63.266 62.300 0.113 0.000 1.095 109 V CB 0.984 32.537 31.823 -0.449 0.000 0.952 109 V HN 0.363 nan 8.190 nan 0.000 0.485 110 D N 4.454 124.993 120.400 0.232 0.000 2.473 110 D HA 0.209 4.849 4.640 0.001 0.000 0.230 110 D C 0.253 176.794 176.300 0.402 0.000 1.097 110 D CA 0.236 54.390 54.000 0.256 0.000 0.861 110 D CB 0.914 41.799 40.800 0.142 0.000 1.114 110 D HN 0.498 nan 8.370 nan 0.000 0.500 111 K N 0.816 121.402 120.400 0.310 0.000 2.543 111 K HA 0.451 4.772 4.320 0.001 0.000 0.255 111 K C -1.724 174.934 176.600 0.097 0.000 0.934 111 K CA -0.464 55.969 56.287 0.243 0.000 0.810 111 K CB 2.111 34.718 32.500 0.178 0.000 1.315 111 K HN -0.164 nan 8.250 nan 0.000 0.433 112 L N 4.515 125.726 121.223 -0.021 0.000 2.325 112 L HA 0.452 4.792 4.340 0.001 0.000 0.281 112 L C -1.261 175.685 176.870 0.127 0.000 1.004 112 L CA -0.953 53.900 54.840 0.022 0.000 0.823 112 L CB 1.010 42.912 42.059 -0.263 0.000 1.236 112 L HN 0.573 nan 8.230 nan 0.000 0.415 113 Y N 4.509 124.988 120.300 0.297 0.000 2.491 113 Y HA 0.513 5.063 4.550 0.000 0.000 0.334 113 Y C 0.069 176.144 175.900 0.291 0.000 0.969 113 Y CA -0.493 57.821 58.100 0.356 0.000 1.241 113 Y CB 0.813 39.526 38.460 0.423 0.000 1.105 113 Y HN 0.361 nan 8.280 nan 0.000 0.503 114 I N 3.171 123.975 120.570 0.390 0.000 2.410 114 I HA 0.286 4.456 4.170 0.001 0.000 0.286 114 I C -0.374 175.916 176.117 0.287 0.000 1.009 114 I CA -0.614 60.819 61.300 0.223 0.000 1.111 114 I CB 1.855 39.933 38.000 0.131 0.000 1.262 114 I HN 0.415 nan 8.210 nan 0.000 0.443 115 T N 6.245 120.918 114.554 0.198 0.000 2.743 115 T HA 0.279 4.630 4.350 0.001 0.000 0.293 115 T C -0.054 174.685 174.700 0.065 0.000 0.945 115 T CA -0.573 61.608 62.100 0.136 0.000 1.030 115 T CB 0.468 69.379 68.868 0.070 0.000 0.912 115 T HN 0.393 nan 8.240 nan 0.000 0.483 116 K N 3.874 124.373 120.400 0.165 0.000 2.281 116 K HA 0.428 4.748 4.320 0.001 0.000 0.272 116 K C -0.393 176.313 176.600 0.176 0.000 1.048 116 K CA -0.420 55.961 56.287 0.157 0.000 0.898 116 K CB 1.187 33.834 32.500 0.244 0.000 1.128 116 K HN 0.548 nan 8.250 nan 0.000 0.460 117 I N 3.259 123.836 120.570 0.013 0.000 2.325 117 I HA 0.088 4.259 4.170 0.001 0.000 0.291 117 I C 0.559 176.816 176.117 0.234 0.000 1.019 117 I CA -0.527 60.776 61.300 0.004 0.000 1.302 117 I CB 0.575 38.324 38.000 -0.418 0.000 1.401 117 I HN 0.520 nan 8.210 nan 0.000 0.485 118 H N 5.771 124.910 119.070 0.116 0.000 2.970 118 H HA 0.177 4.733 4.556 0.001 0.000 0.226 118 H C -0.609 174.801 175.328 0.138 0.000 1.909 118 H CA -0.157 55.962 56.048 0.117 0.000 1.388 118 H CB -0.264 29.587 29.762 0.148 0.000 1.773 118 H HN 0.533 nan 8.280 nan 0.000 0.559 119 H N 0.151 119.233 119.070 0.021 0.000 3.037 119 H HA 0.444 5.001 4.556 0.001 0.000 0.336 119 H C -1.643 173.534 175.328 -0.253 0.000 1.323 119 H CA -0.562 55.370 56.048 -0.193 0.000 1.159 119 H CB 1.306 30.772 29.762 -0.492 0.000 1.882 119 H HN 0.332 nan 8.280 nan 0.000 0.535 120 A N 3.549 125.839 122.820 -0.884 0.000 2.277 120 A HA 0.547 4.868 4.320 0.001 0.000 0.318 120 A C -1.295 176.022 177.584 -0.444 0.000 1.339 120 A CA -0.401 51.371 52.037 -0.441 0.000 0.875 120 A CB -0.570 18.251 19.000 -0.299 0.000 1.158 120 A HN 0.379 nan 8.150 nan 0.000 0.514 121 F N 0.221 120.200 119.950 0.049 0.000 2.410 121 F HA 0.513 5.041 4.527 0.000 0.000 0.324 121 F C 0.904 176.746 175.800 0.071 0.000 1.093 121 F CA -0.548 57.529 58.000 0.128 0.000 1.028 121 F CB 0.887 40.007 39.000 0.199 0.000 1.309 121 F HN 0.585 nan 8.300 nan 0.000 0.499 122 E N 0.186 120.560 120.200 0.290 0.000 2.194 122 E HA 0.523 4.873 4.350 0.001 0.000 0.284 122 E C -0.363 176.295 176.600 0.097 0.000 1.035 122 E CA -0.103 56.392 56.400 0.158 0.000 0.836 122 E CB 0.603 30.377 29.700 0.123 0.000 1.070 122 E HN 0.702 nan 8.360 nan 0.000 0.401 123 G N 2.803 111.623 108.800 0.034 0.000 2.694 123 G HA2 0.387 4.347 3.960 0.001 0.000 0.290 123 G HA3 0.387 4.347 3.960 0.001 0.000 0.290 123 G C -0.759 174.072 174.900 -0.115 0.000 1.386 123 G CA -0.500 44.529 45.100 -0.120 0.000 0.872 123 G HN 0.595 nan 8.290 nan 0.000 0.475 124 D N -1.889 118.410 120.400 -0.170 0.000 2.520 124 D HA 0.223 4.864 4.640 0.001 0.000 0.223 124 D C 0.530 176.832 176.300 0.003 0.000 1.186 124 D CA 0.040 54.037 54.000 -0.004 0.000 0.821 124 D CB 1.061 41.871 40.800 0.016 0.000 1.072 124 D HN 0.448 nan 8.370 nan 0.000 0.518 125 T N -0.711 113.676 114.554 -0.278 0.000 2.909 125 T HA 0.637 4.987 4.350 0.001 0.000 0.299 125 T C -1.980 172.492 174.700 -0.380 0.000 1.073 125 T CA -0.576 61.459 62.100 -0.109 0.000 0.999 125 T CB 0.852 69.698 68.868 -0.037 0.000 1.098 125 T HN -0.080 nan 8.240 nan 0.000 0.477 126 F N 2.358 122.365 119.950 0.095 0.000 2.576 126 F HA 0.591 5.118 4.527 0.001 0.000 0.313 126 F C -0.504 175.399 175.800 0.173 0.000 1.078 126 F CA -1.343 56.734 58.000 0.128 0.000 0.921 126 F CB 1.386 40.438 39.000 0.087 0.000 1.232 126 F HN 0.536 nan 8.300 nan 0.000 0.459 127 F N 5.162 125.232 119.950 0.200 0.000 2.471 127 F HA 0.427 4.955 4.527 0.001 0.000 0.365 127 F C -2.187 173.666 175.800 0.088 0.000 1.095 127 F CA -2.923 55.118 58.000 0.068 0.000 1.174 127 F CB 0.208 39.182 39.000 -0.043 0.000 1.105 127 F HN 0.182 nan 8.300 nan 0.000 0.535 128 P HA -0.054 nan 4.420 nan 0.000 0.266 128 P C -0.577 176.511 177.300 -0.354 0.000 1.193 128 P CA 0.103 63.026 63.100 -0.296 0.000 0.770 128 P CB 0.428 31.974 31.700 -0.257 0.000 0.836 129 E N 2.168 122.275 120.200 -0.155 0.000 2.437 129 E HA 0.071 4.422 4.350 0.001 0.000 0.263 129 E C 0.033 176.564 176.600 -0.116 0.000 1.030 129 E CA 0.866 57.206 56.400 -0.101 0.000 0.934 129 E CB 0.207 29.872 29.700 -0.058 0.000 0.943 129 E HN 0.417 nan 8.360 nan 0.000 0.444 130 M N 1.501 121.058 119.600 -0.072 0.000 2.433 130 M HA 0.124 4.605 4.480 0.001 0.000 0.290 130 M C -0.677 175.631 176.300 0.012 0.000 1.173 130 M CA -0.978 54.301 55.300 -0.034 0.000 0.905 130 M CB 2.188 34.742 32.600 -0.077 0.000 1.692 130 M HN 0.191 nan 8.290 nan 0.000 0.462 131 D N 3.258 123.699 120.400 0.069 0.000 2.359 131 D HA 0.142 4.782 4.640 0.001 0.000 0.250 131 D C 0.557 176.963 176.300 0.177 0.000 1.264 131 D CA 0.070 54.120 54.000 0.084 0.000 0.911 131 D CB 0.771 41.612 40.800 0.068 0.000 1.056 131 D HN 0.451 nan 8.370 nan 0.000 0.499 132 M N 2.289 121.956 119.600 0.111 0.000 2.618 132 M HA -0.049 4.432 4.480 0.001 0.000 0.240 132 M C 1.832 178.236 176.300 0.173 0.000 1.123 132 M CA 0.492 55.881 55.300 0.149 0.000 1.060 132 M CB -1.073 31.498 32.600 -0.049 0.000 1.535 132 M HN 0.442 nan 8.290 nan 0.000 0.507 133 T N -2.646 111.970 114.554 0.104 0.000 3.007 133 T HA -0.070 4.280 4.350 0.001 0.000 0.270 133 T C 1.253 175.966 174.700 0.023 0.000 1.107 133 T CA 1.193 63.328 62.100 0.058 0.000 1.118 133 T CB -0.666 68.218 68.868 0.026 0.000 0.889 133 T HN 0.461 nan 8.240 nan 0.000 0.506 134 N N -0.454 118.247 118.700 0.001 0.000 2.412 134 N HA 0.178 4.918 4.740 0.001 0.000 0.184 134 N C -0.610 174.646 175.510 -0.424 0.000 1.101 134 N CA 0.002 52.914 53.050 -0.230 0.000 0.881 134 N CB 0.146 38.427 38.487 -0.343 0.000 0.969 134 N HN 0.494 nan 8.380 nan 0.000 0.459 135 W N 1.161 122.453 121.300 -0.015 0.000 2.689 135 W HA 0.452 5.112 4.660 -0.000 0.000 0.340 135 W C -0.011 176.570 176.519 0.105 0.000 1.060 135 W CA -0.874 56.484 57.345 0.021 0.000 1.218 135 W CB 1.145 30.562 29.460 -0.071 0.000 1.410 135 W HN -0.365 nan 8.180 nan 0.000 0.528 136 K N 2.354 123.004 120.400 0.416 0.000 2.376 136 K HA 0.241 4.561 4.320 0.001 0.000 0.257 136 K C -0.722 176.096 176.600 0.363 0.000 0.939 136 K CA -0.588 55.887 56.287 0.314 0.000 0.809 136 K CB 1.630 34.229 32.500 0.166 0.000 1.121 136 K HN 0.629 nan 8.250 nan 0.000 0.425 137 E N 3.315 123.677 120.200 0.270 0.000 2.324 137 E HA 0.026 4.377 4.350 0.001 0.000 0.271 137 E C 0.590 177.203 176.600 0.021 0.000 1.028 137 E CA -0.246 56.150 56.400 -0.007 0.000 0.890 137 E CB 0.796 30.449 29.700 -0.079 0.000 1.004 137 E HN 0.521 nan 8.360 nan 0.000 0.431 138 V N 2.835 122.755 119.914 0.011 0.000 3.635 138 V HA 0.396 4.517 4.120 0.001 0.000 0.266 138 V C -0.058 176.133 176.094 0.161 0.000 1.316 138 V CA -0.155 62.194 62.300 0.081 0.000 1.060 138 V CB -0.116 31.762 31.823 0.092 0.000 0.820 138 V HN 0.508 nan 8.190 nan 0.000 0.447 139 F N -0.328 119.575 119.950 -0.079 0.000 2.628 139 F HA 0.786 5.313 4.527 0.000 0.000 0.309 139 F C -1.393 174.354 175.800 -0.088 0.000 1.108 139 F CA -0.813 57.157 58.000 -0.050 0.000 0.971 139 F CB 2.123 41.120 39.000 -0.006 0.000 1.279 139 F HN -0.102 nan 8.300 nan 0.000 0.441 140 V N 4.693 124.058 119.914 -0.915 0.000 3.012 140 V HA 0.709 4.829 4.120 0.001 0.000 0.307 140 V C -1.839 173.727 176.094 -0.880 0.000 1.166 140 V CA -0.152 61.720 62.300 -0.714 0.000 0.974 140 V CB 2.113 33.687 31.823 -0.415 0.000 1.040 140 V HN 0.921 nan 8.190 nan 0.000 0.428 141 E N 3.996 123.917 120.200 -0.464 0.000 2.347 141 E HA 0.331 4.682 4.350 0.001 0.000 0.285 141 E C -1.515 174.945 176.600 -0.233 0.000 0.925 141 E CA -0.749 55.498 56.400 -0.255 0.000 0.779 141 E CB 1.903 31.589 29.700 -0.023 0.000 1.233 141 E HN 0.735 nan 8.360 nan 0.000 0.414 142 K N 2.556 122.735 120.400 -0.368 0.000 2.379 142 K HA 0.304 4.624 4.320 0.001 0.000 0.284 142 K C 0.181 176.366 176.600 -0.692 0.000 1.044 142 K CA 0.139 55.911 56.287 -0.858 0.000 0.974 142 K CB 0.654 32.680 32.500 -0.790 0.000 0.962 142 K HN 0.593 nan 8.250 nan 0.000 0.474 143 G N 2.867 110.999 108.800 -1.113 0.000 2.606 143 G HA2 0.160 4.120 3.960 0.001 0.000 0.252 143 G HA3 0.160 4.120 3.960 0.001 0.000 0.252 143 G C -0.807 173.588 174.900 -0.841 0.000 1.206 143 G CA -0.716 43.709 45.100 -1.124 0.000 0.861 143 G HN 0.609 nan 8.290 nan 0.000 0.561 144 L N 0.627 121.638 121.223 -0.354 0.000 2.369 144 L HA 0.426 4.766 4.340 0.001 0.000 0.279 144 L C 0.319 177.133 176.870 -0.094 0.000 1.108 144 L CA 0.172 54.921 54.840 -0.151 0.000 0.852 144 L CB 0.558 42.634 42.059 0.029 0.000 1.169 144 L HN 0.305 nan 8.230 nan 0.000 0.452 145 T N 5.410 119.878 114.554 -0.144 0.000 2.758 145 T HA 0.637 4.988 4.350 0.001 0.000 0.285 145 T C -0.755 173.926 174.700 -0.032 0.000 0.981 145 T CA -0.338 61.733 62.100 -0.049 0.000 0.965 145 T CB 0.871 69.671 68.868 -0.113 0.000 0.927 145 T HN 0.851 nan 8.240 nan 0.000 0.448 146 D N 1.660 122.059 120.400 -0.001 0.000 3.103 146 D HA 0.219 4.860 4.640 0.001 0.000 0.337 146 D C 0.730 177.020 176.300 -0.016 0.000 1.356 146 D CA -0.650 53.343 54.000 -0.013 0.000 0.951 146 D CB 0.168 40.967 40.800 -0.001 0.000 1.438 146 D HN 0.193 nan 8.370 nan 0.000 0.562 147 E N 0.056 120.248 120.200 -0.014 0.000 2.070 147 E HA -0.133 4.217 4.350 0.001 0.000 0.197 147 E C 1.441 178.035 176.600 -0.010 0.000 1.004 147 E CA 1.859 58.248 56.400 -0.018 0.000 0.805 147 E CB -0.155 29.539 29.700 -0.010 0.000 0.744 147 E HN 0.412 nan 8.360 nan 0.000 0.451 148 K N -0.043 120.363 120.400 0.010 0.000 2.400 148 K HA 0.120 4.440 4.320 0.001 0.000 0.194 148 K C -0.039 176.587 176.600 0.043 0.000 1.033 148 K CA 0.297 56.599 56.287 0.025 0.000 1.021 148 K CB 0.338 32.858 32.500 0.033 0.000 0.808 148 K HN 0.044 nan 8.250 nan 0.000 0.505 149 N N 1.129 119.857 118.700 0.048 0.000 2.790 149 N HA 0.124 4.865 4.740 0.001 0.000 0.256 149 N C -2.578 172.966 175.510 0.056 0.000 1.409 149 N CA -1.068 52.038 53.050 0.092 0.000 0.799 149 N CB 1.650 40.243 38.487 0.176 0.000 1.170 149 N HN -0.131 nan 8.380 nan 0.000 0.507 150 P HA -0.081 nan 4.420 nan 0.000 0.218 150 P C -0.153 176.946 177.300 -0.334 0.000 1.149 150 P CA 1.311 64.240 63.100 -0.286 0.000 0.817 150 P CB 0.121 31.497 31.700 -0.540 0.000 0.785 151 Y N -1.255 119.081 120.300 0.062 0.000 2.334 151 Y HA 0.329 4.879 4.550 0.001 0.000 0.325 151 Y C 1.240 177.207 175.900 0.112 0.000 1.308 151 Y CA -0.457 57.681 58.100 0.062 0.000 1.389 151 Y CB -0.201 38.299 38.460 0.066 0.000 1.328 151 Y HN -0.415 nan 8.280 nan 0.000 0.532 152 T N 2.387 117.077 114.554 0.228 0.000 2.767 152 T HA 0.458 4.809 4.350 0.001 0.000 0.288 152 T C -1.291 173.383 174.700 -0.043 0.000 0.963 152 T CA -0.441 61.651 62.100 -0.013 0.000 1.019 152 T CB -0.312 68.536 68.868 -0.034 0.000 0.923 152 T HN 0.523 nan 8.240 nan 0.000 0.468 153 Y N 0.537 120.585 120.300 -0.420 0.000 2.609 153 Y HA 0.727 5.277 4.550 0.001 0.000 0.336 153 Y C -2.116 173.392 175.900 -0.655 0.000 1.129 153 Y CA -1.856 55.985 58.100 -0.432 0.000 1.040 153 Y CB 1.207 39.445 38.460 -0.371 0.000 1.310 153 Y HN 0.485 nan 8.280 nan 0.000 0.460 154 Y N 0.919 120.985 120.300 -0.391 0.000 2.421 154 Y HA 0.480 5.030 4.550 0.001 0.000 0.339 154 Y C -1.244 174.383 175.900 -0.455 0.000 0.996 154 Y CA -1.328 56.480 58.100 -0.486 0.000 1.046 154 Y CB 1.750 40.042 38.460 -0.280 0.000 1.226 154 Y HN 0.621 nan 8.280 nan 0.000 0.445 155 Y N 3.349 123.531 120.300 -0.196 0.000 2.335 155 Y HA 0.310 4.861 4.550 0.000 0.000 0.331 155 Y C 0.349 176.072 175.900 -0.294 0.000 1.094 155 Y CA 0.047 58.023 58.100 -0.207 0.000 1.253 155 Y CB 0.503 38.737 38.460 -0.377 0.000 1.203 155 Y HN 0.468 nan 8.280 nan 0.000 0.508 156 H N 1.934 121.125 119.070 0.201 0.000 2.637 156 H HA 0.585 5.141 4.556 0.001 0.000 0.363 156 H C -1.237 174.111 175.328 0.033 0.000 1.131 156 H CA -0.796 55.266 56.048 0.025 0.000 1.183 156 H CB 2.277 32.031 29.762 -0.013 0.000 1.637 156 H HN 0.368 nan 8.280 nan 0.000 0.531 157 V N 4.028 123.908 119.914 -0.056 0.000 2.577 157 V HA 0.286 4.406 4.120 0.001 0.000 0.303 157 V C -1.167 174.773 176.094 -0.255 0.000 1.042 157 V CA -0.759 61.475 62.300 -0.109 0.000 0.872 157 V CB 1.307 33.118 31.823 -0.020 0.000 0.998 157 V HN 0.605 nan 8.190 nan 0.000 0.423 158 Y N 2.051 122.356 120.300 0.008 0.000 2.499 158 Y HA 0.702 5.252 4.550 0.001 0.000 0.347 158 Y C 0.268 176.298 175.900 0.218 0.000 0.987 158 Y CA -0.755 57.420 58.100 0.126 0.000 1.044 158 Y CB 2.186 40.718 38.460 0.119 0.000 1.245 158 Y HN 0.576 nan 8.280 nan 0.000 0.461 159 E N 1.070 121.548 120.200 0.462 0.000 2.378 159 E HA 0.382 4.733 4.350 0.001 0.000 0.265 159 E C -1.054 175.718 176.600 0.286 0.000 0.932 159 E CA -1.443 55.196 56.400 0.397 0.000 0.795 159 E CB 1.312 31.121 29.700 0.182 0.000 1.296 159 E HN 0.280 nan 8.360 nan 0.000 0.438 160 K N 1.745 122.110 120.400 -0.059 0.000 2.489 160 K HA -0.014 4.306 4.320 0.001 0.000 0.278 160 K C -0.148 176.338 176.600 -0.189 0.000 1.000 160 K CA 0.173 56.210 56.287 -0.417 0.000 1.012 160 K CB 0.457 32.716 32.500 -0.402 0.000 0.903 160 K HN 0.373 nan 8.250 nan 0.000 0.485 161 Q N 2.610 122.274 119.800 -0.226 0.000 2.289 161 Q HA -0.046 4.295 4.340 0.001 0.000 0.273 161 Q C -0.636 175.299 176.000 -0.109 0.000 1.029 161 Q CA 0.455 56.196 55.803 -0.104 0.000 0.896 161 Q CB 0.555 29.238 28.738 -0.091 0.000 1.182 161 Q HN 0.145 nan 8.270 nan 0.000 0.385 162 Q N 3.449 123.214 119.800 -0.059 0.000 2.279 162 Q HA 0.330 4.671 4.340 0.001 0.000 0.256 162 Q C -0.828 175.145 176.000 -0.044 0.000 0.937 162 Q CA -0.164 55.607 55.803 -0.054 0.000 0.933 162 Q CB 0.828 29.546 28.738 -0.034 0.000 1.189 162 Q HN 0.698 nan 8.270 nan 0.000 0.417 163 L N 2.551 123.744 121.223 -0.050 0.000 2.326 163 L HA 0.356 4.696 4.340 0.001 0.000 0.278 163 L C -0.020 176.833 176.870 -0.028 0.000 1.092 163 L CA -0.858 53.958 54.840 -0.039 0.000 0.810 163 L CB 0.998 43.029 42.059 -0.046 0.000 1.153 163 L HN 0.209 nan 8.230 nan 0.000 0.439 164 V N 3.081 122.983 119.914 -0.020 0.000 2.530 164 V HA 0.202 4.322 4.120 0.001 0.000 0.282 164 V C -1.707 174.377 176.094 -0.016 0.000 1.048 164 V CA -1.425 60.866 62.300 -0.015 0.000 0.997 164 V CB 0.377 32.194 31.823 -0.011 0.000 0.987 164 V HN 0.673 nan 8.190 nan 0.000 0.477 165 P HA 0.393 nan 4.420 nan 0.000 0.269 165 P C 0.382 177.675 177.300 -0.012 0.000 1.209 165 P CA -0.059 63.032 63.100 -0.015 0.000 0.776 165 P CB 0.319 32.011 31.700 -0.013 0.000 0.876 166 R N 0.000 120.493 120.500 -0.012 0.000 2.786 166 R HA 0.000 4.340 4.340 0.001 0.000 0.208 166 R CA 0.000 56.094 56.100 -0.010 0.000 0.921 166 R CB 0.000 30.294 30.300 -0.011 0.000 0.687 166 R HN 0.000 nan 8.270 nan 0.000 0.535