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 1xn1_1_G DATA FIRST_RESID 11 DATA SEQUENCE TSFKIAFIQA RWHADIVDEA RKSFVAELAA KTGGSVEVEI FDVPGAYEIP DATA SEQUENCE LHAKTLARTG RYAAIVGAAF VIDGGIYRHD FVATAVINGM MQVQLETEVP DATA SEQUENCE VLSVVLTPHH SKEHHDFFHA HFKVKGVEAA HAALQIVSER SRIAA 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 11 T HA 0.000 nan 4.350 nan 0.000 0.228 11 T C 0.000 174.718 174.700 0.031 0.000 1.109 11 T CA 0.000 62.140 62.100 0.066 0.000 1.349 11 T CB 0.000 68.922 68.868 0.090 0.000 0.612 12 S N 1.627 117.334 115.700 0.011 0.000 2.416 12 S HA 0.642 5.112 4.470 -0.000 0.000 0.302 12 S C -0.536 174.096 174.600 0.053 0.000 1.120 12 S CA -0.346 57.828 58.200 -0.044 0.000 1.067 12 S CB -1.414 61.766 63.200 -0.034 0.000 1.057 12 S HN 0.760 nan 8.310 nan 0.000 0.518 13 F N 1.334 121.292 119.950 0.013 0.000 2.611 13 F HA 0.801 5.328 4.527 -0.000 0.000 0.324 13 F C -0.557 175.270 175.800 0.046 0.000 1.061 13 F CA -1.547 56.466 58.000 0.022 0.000 0.954 13 F CB 1.091 40.113 39.000 0.036 0.000 1.301 13 F HN 0.086 nan 8.300 nan 0.000 0.482 14 K N 1.934 122.588 120.400 0.423 0.000 2.267 14 K HA 0.736 5.056 4.320 -0.000 0.000 0.246 14 K C -1.327 175.628 176.600 0.592 0.000 0.954 14 K CA -0.770 55.727 56.287 0.350 0.000 0.824 14 K CB 2.713 35.294 32.500 0.136 0.000 1.167 14 K HN 0.640 nan 8.250 nan 0.000 0.431 15 I N 1.433 122.355 120.570 0.587 0.000 2.465 15 I HA 0.325 4.495 4.170 -0.000 0.000 0.291 15 I C -0.652 175.808 176.117 0.571 0.000 1.014 15 I CA -0.980 60.677 61.300 0.595 0.000 1.093 15 I CB 2.054 40.405 38.000 0.585 0.000 1.267 15 I HN 0.651 nan 8.210 nan 0.000 0.431 16 A N 6.379 129.375 122.820 0.294 0.000 2.260 16 A HA 0.470 4.790 4.320 -0.000 0.000 0.312 16 A C -1.004 176.736 177.584 0.260 0.000 1.321 16 A CA -0.167 51.931 52.037 0.102 0.000 0.928 16 A CB 0.017 18.537 19.000 -0.801 0.000 1.158 16 A HN 0.562 nan 8.150 nan 0.000 0.542 17 F N 4.646 124.770 119.950 0.291 0.000 2.313 17 F HA 0.539 5.066 4.527 -0.000 0.000 0.369 17 F C -0.321 175.611 175.800 0.221 0.000 1.109 17 F CA -0.857 57.232 58.000 0.148 0.000 1.132 17 F CB 0.482 39.556 39.000 0.124 0.000 1.291 17 F HN 0.451 nan 8.300 nan 0.000 0.496 18 I N 6.124 126.576 120.570 -0.195 0.000 2.331 18 I HA 0.310 4.480 4.170 -0.000 0.000 0.292 18 I C -0.780 175.164 176.117 -0.289 0.000 0.998 18 I CA -0.496 60.755 61.300 -0.080 0.000 1.267 18 I CB 1.328 39.282 38.000 -0.076 0.000 1.386 18 I HN 0.555 nan 8.210 nan 0.000 0.476 19 Q N 5.374 125.119 119.800 -0.091 0.000 2.359 19 Q HA 0.814 5.154 4.340 -0.000 0.000 0.274 19 Q C -1.295 174.706 176.000 0.001 0.000 1.074 19 Q CA -1.028 54.735 55.803 -0.066 0.000 0.810 19 Q CB 2.116 30.891 28.738 0.061 0.000 1.342 19 Q HN 0.664 nan 8.270 nan 0.000 0.427 20 A N 1.900 124.738 122.820 0.031 0.000 2.313 20 A HA 0.397 4.717 4.320 -0.000 0.000 0.261 20 A C 0.571 178.158 177.584 0.004 0.000 1.090 20 A CA -0.563 51.499 52.037 0.043 0.000 0.807 20 A CB 0.449 19.547 19.000 0.164 0.000 1.055 20 A HN 0.811 nan 8.150 nan 0.000 0.492 21 R N 0.130 120.542 120.500 -0.148 0.000 2.066 21 R HA -0.050 4.290 4.340 -0.000 0.000 0.224 21 R C -0.086 176.110 176.300 -0.174 0.000 1.122 21 R CA 0.314 56.267 56.100 -0.246 0.000 0.974 21 R CB -0.946 29.063 30.300 -0.484 0.000 0.871 21 R HN 0.787 nan 8.270 nan 0.000 0.435 22 W N 2.757 124.079 121.300 0.037 0.000 2.493 22 W HA -0.144 4.516 4.660 -0.000 0.000 0.337 22 W C 0.414 176.995 176.519 0.104 0.000 1.234 22 W CA 0.875 58.225 57.345 0.008 0.000 1.286 22 W CB -0.471 29.041 29.460 0.086 0.000 1.188 22 W HN 0.505 nan 8.180 nan 0.000 0.564 23 H N 0.308 119.564 119.070 0.310 0.000 2.862 23 H HA -0.249 4.307 4.556 -0.000 0.000 0.290 23 H C 1.360 176.708 175.328 0.033 0.000 1.211 23 H CA 0.407 56.562 56.048 0.179 0.000 1.140 23 H CB -1.453 28.442 29.762 0.222 0.000 1.341 23 H HN 0.590 nan 8.280 nan 0.000 0.392 24 A N 0.343 123.221 122.820 0.097 0.000 1.903 24 A HA -0.322 3.998 4.320 -0.000 0.000 0.219 24 A C 2.392 179.988 177.584 0.020 0.000 1.191 24 A CA 2.101 54.163 52.037 0.041 0.000 0.638 24 A CB -0.403 18.607 19.000 0.016 0.000 0.823 24 A HN 0.721 nan 8.150 nan 0.000 0.451 25 D N -0.280 120.167 120.400 0.079 0.000 2.191 25 D HA -0.192 4.448 4.640 -0.000 0.000 0.195 25 D C 1.780 178.068 176.300 -0.020 0.000 1.003 25 D CA 1.888 55.970 54.000 0.136 0.000 0.867 25 D CB -0.066 40.929 40.800 0.325 0.000 0.926 25 D HN 0.580 nan 8.370 nan 0.000 0.450 26 I N -0.233 120.212 120.570 -0.209 0.000 2.512 26 I HA -0.162 4.008 4.170 -0.000 0.000 0.247 26 I C 2.620 178.352 176.117 -0.641 0.000 1.094 26 I CA 0.139 61.089 61.300 -0.583 0.000 1.427 26 I CB -0.263 37.166 38.000 -0.951 0.000 1.149 26 I HN -0.152 nan 8.210 nan 0.000 0.438 27 V N 1.289 120.895 119.914 -0.513 0.000 2.324 27 V HA -0.325 3.795 4.120 -0.000 0.000 0.250 27 V C 2.062 178.216 176.094 0.100 0.000 1.060 27 V CA 2.072 64.295 62.300 -0.129 0.000 1.042 27 V CB -0.809 31.046 31.823 0.054 0.000 0.650 27 V HN 0.402 nan 8.190 nan 0.000 0.450 28 D N -0.358 120.049 120.400 0.012 0.000 2.123 28 D HA -0.181 4.459 4.640 -0.000 0.000 0.196 28 D C 2.218 178.522 176.300 0.006 0.000 0.992 28 D CA 1.292 55.314 54.000 0.037 0.000 0.833 28 D CB -0.239 40.566 40.800 0.008 0.000 0.954 28 D HN 0.413 nan 8.370 nan 0.000 0.455 29 E N 0.512 120.658 120.200 -0.091 0.000 2.097 29 E HA -0.159 4.190 4.350 -0.000 0.000 0.196 29 E C 1.950 178.560 176.600 0.017 0.000 1.000 29 E CA 1.363 57.694 56.400 -0.115 0.000 0.804 29 E CB -0.435 29.084 29.700 -0.301 0.000 0.740 29 E HN 0.253 nan 8.360 nan 0.000 0.454 30 A N 0.466 123.386 122.820 0.167 0.000 1.877 30 A HA -0.220 4.100 4.320 -0.000 0.000 0.216 30 A C 2.215 179.864 177.584 0.109 0.000 1.186 30 A CA 1.887 54.031 52.037 0.179 0.000 0.620 30 A CB -0.569 18.618 19.000 0.311 0.000 0.822 30 A HN 0.224 nan 8.150 nan 0.000 0.443 31 R N 0.005 120.567 120.500 0.103 0.000 2.080 31 R HA -0.184 4.156 4.340 -0.000 0.000 0.236 31 R C 2.137 178.328 176.300 -0.182 0.000 1.137 31 R CA 2.066 58.032 56.100 -0.223 0.000 0.943 31 R CB -0.290 30.005 30.300 -0.009 0.000 0.846 31 R HN 0.525 nan 8.270 nan 0.000 0.431 32 K N -0.171 120.186 120.400 -0.071 0.000 2.026 32 K HA -0.073 4.247 4.320 -0.000 0.000 0.208 32 K C 2.256 178.820 176.600 -0.060 0.000 1.048 32 K CA 1.855 58.104 56.287 -0.064 0.000 0.929 32 K CB -0.097 32.378 32.500 -0.041 0.000 0.713 32 K HN 0.129 nan 8.250 nan 0.000 0.439 33 S N 0.919 116.598 115.700 -0.035 0.000 2.368 33 S HA -0.156 4.314 4.470 -0.000 0.000 0.225 33 S C 1.631 176.210 174.600 -0.035 0.000 1.030 33 S CA 1.187 59.365 58.200 -0.037 0.000 0.999 33 S CB -0.345 62.837 63.200 -0.029 0.000 0.844 33 S HN 0.258 nan 8.310 nan 0.000 0.459 34 F N 2.478 122.318 119.950 -0.183 0.000 2.031 34 F HA -0.145 4.382 4.527 -0.000 0.000 0.295 34 F C 2.268 177.952 175.800 -0.193 0.000 1.133 34 F CA 1.248 59.127 58.000 -0.201 0.000 1.188 34 F CB -0.829 37.977 39.000 -0.322 0.000 0.974 34 F HN -0.048 nan 8.300 nan 0.000 0.473 35 V N 0.659 120.448 119.914 -0.207 0.000 2.287 35 V HA -0.337 3.783 4.120 -0.000 0.000 0.248 35 V C 2.681 178.644 176.094 -0.219 0.000 1.053 35 V CA 1.890 64.040 62.300 -0.251 0.000 1.027 35 V CB -1.678 30.054 31.823 -0.151 0.000 0.646 35 V HN 0.532 nan 8.190 nan 0.000 0.447 36 A N -0.509 122.220 122.820 -0.152 0.000 1.834 36 A HA -0.279 4.041 4.320 -0.000 0.000 0.216 36 A C 2.304 179.811 177.584 -0.129 0.000 1.203 36 A CA 1.972 53.939 52.037 -0.116 0.000 0.621 36 A CB -0.786 18.166 19.000 -0.081 0.000 0.841 36 A HN 0.482 nan 8.150 nan 0.000 0.446 37 E N -0.330 119.792 120.200 -0.130 0.000 2.171 37 E HA -0.193 4.157 4.350 -0.000 0.000 0.197 37 E C 1.986 178.498 176.600 -0.146 0.000 0.997 37 E CA 1.127 57.459 56.400 -0.113 0.000 0.810 37 E CB -0.272 29.358 29.700 -0.116 0.000 0.738 37 E HN 0.603 nan 8.360 nan 0.000 0.467 38 L N -0.086 120.973 121.223 -0.272 0.000 2.056 38 L HA -0.177 4.163 4.340 -0.000 0.000 0.207 38 L C 2.411 179.157 176.870 -0.207 0.000 1.078 38 L CA 1.266 55.916 54.840 -0.317 0.000 0.749 38 L CB -0.313 41.385 42.059 -0.602 0.000 0.901 38 L HN 0.090 nan 8.230 nan 0.000 0.433 39 A N -0.091 122.618 122.820 -0.186 0.000 1.835 39 A HA -0.237 4.083 4.320 -0.000 0.000 0.215 39 A C 2.447 179.972 177.584 -0.100 0.000 1.199 39 A CA 1.800 53.756 52.037 -0.135 0.000 0.615 39 A CB -1.170 17.762 19.000 -0.114 0.000 0.838 39 A HN 0.505 nan 8.150 nan 0.000 0.444 40 A N -0.922 121.849 122.820 -0.082 0.000 2.067 40 A HA -0.245 4.075 4.320 -0.000 0.000 0.224 40 A C 1.952 179.510 177.584 -0.044 0.000 1.172 40 A CA 2.197 54.201 52.037 -0.054 0.000 0.662 40 A CB -0.364 18.612 19.000 -0.041 0.000 0.814 40 A HN 0.435 nan 8.150 nan 0.000 0.468 41 K N -1.556 118.814 120.400 -0.050 0.000 2.361 41 K HA 0.034 4.354 4.320 -0.000 0.000 0.194 41 K C 1.358 177.926 176.600 -0.053 0.000 1.032 41 K CA 1.322 57.587 56.287 -0.036 0.000 1.048 41 K CB 0.277 32.771 32.500 -0.011 0.000 0.842 41 K HN 0.715 nan 8.250 nan 0.000 0.526 42 T N -3.928 110.578 114.554 -0.080 0.000 3.058 42 T HA 0.157 4.507 4.350 -0.000 0.000 0.278 42 T C 1.115 175.759 174.700 -0.094 0.000 0.974 42 T CA 0.420 62.461 62.100 -0.099 0.000 0.893 42 T CB 0.427 69.201 68.868 -0.157 0.000 1.138 42 T HN 0.159 nan 8.240 nan 0.000 0.529 43 G N 1.310 110.062 108.800 -0.080 0.000 2.422 43 G HA2 0.123 4.083 3.960 -0.000 0.000 0.301 43 G HA3 0.123 4.083 3.960 -0.000 0.000 0.301 43 G C 1.250 176.104 174.900 -0.077 0.000 0.981 43 G CA 0.632 45.691 45.100 -0.069 0.000 0.994 43 G HN 1.865 nan 8.290 nan 0.000 0.514 44 G N -1.681 107.061 108.800 -0.097 0.000 2.176 44 G HA2 -0.157 3.803 3.960 -0.000 0.000 0.253 44 G HA3 -0.157 3.803 3.960 -0.000 0.000 0.253 44 G C 1.518 176.349 174.900 -0.116 0.000 0.979 44 G CA 1.581 46.623 45.100 -0.097 0.000 0.641 44 G HN 1.922 nan 8.290 nan 0.000 0.530 45 S N -0.908 114.711 115.700 -0.134 0.000 2.348 45 S HA 0.112 4.582 4.470 -0.000 0.000 0.221 45 S C 1.355 175.803 174.600 -0.253 0.000 1.033 45 S CA 1.608 59.713 58.200 -0.158 0.000 1.010 45 S CB -0.115 62.995 63.200 -0.149 0.000 0.891 45 S HN 0.867 nan 8.310 nan 0.000 0.442 46 V N 2.708 122.414 119.914 -0.346 0.000 2.432 46 V HA 0.342 4.462 4.120 -0.000 0.000 0.271 46 V C 0.068 176.003 176.094 -0.265 0.000 1.046 46 V CA -0.395 61.593 62.300 -0.521 0.000 0.945 46 V CB 0.984 32.418 31.823 -0.647 0.000 0.992 46 V HN 0.440 nan 8.190 nan 0.000 0.471 47 E N 4.160 124.256 120.200 -0.173 0.000 2.167 47 E HA 0.415 4.765 4.350 -0.000 0.000 0.284 47 E C -1.208 175.429 176.600 0.060 0.000 1.016 47 E CA -0.478 55.895 56.400 -0.045 0.000 0.817 47 E CB 1.530 31.224 29.700 -0.011 0.000 1.080 47 E HN 0.507 nan 8.360 nan 0.000 0.397 48 V N 5.529 125.479 119.914 0.061 0.000 2.333 48 V HA 0.176 4.296 4.120 -0.000 0.000 0.274 48 V C -0.245 175.941 176.094 0.153 0.000 1.028 48 V CA -0.486 61.913 62.300 0.163 0.000 0.851 48 V CB 1.236 33.126 31.823 0.110 0.000 1.000 48 V HN 0.713 nan 8.190 nan 0.000 0.456 49 E N 5.431 125.783 120.200 0.253 0.000 2.146 49 E HA 0.381 4.731 4.350 -0.000 0.000 0.282 49 E C -0.451 176.103 176.600 -0.077 0.000 0.989 49 E CA -0.566 55.883 56.400 0.081 0.000 0.799 49 E CB 1.568 31.445 29.700 0.294 0.000 1.088 49 E HN 0.607 nan 8.360 nan 0.000 0.397 50 I N 0.333 120.753 120.570 -0.250 0.000 2.440 50 I HA 0.483 4.653 4.170 -0.000 0.000 0.294 50 I C -0.664 175.147 176.117 -0.510 0.000 0.995 50 I CA -0.549 60.683 61.300 -0.113 0.000 1.306 50 I CB -0.087 37.939 38.000 0.043 0.000 1.407 50 I HN 0.298 nan 8.210 nan 0.000 0.501 51 F N 2.768 122.810 119.950 0.152 0.000 2.547 51 F HA 0.454 4.981 4.527 -0.000 0.000 0.316 51 F C -0.047 175.798 175.800 0.074 0.000 1.121 51 F CA -0.727 57.351 58.000 0.130 0.000 0.911 51 F CB 1.645 40.756 39.000 0.185 0.000 1.179 51 F HN 0.398 nan 8.300 nan 0.000 0.443 52 D N 2.423 122.934 120.400 0.184 0.000 2.175 52 D HA 0.607 5.247 4.640 -0.000 0.000 0.248 52 D C -0.776 175.495 176.300 -0.049 0.000 1.047 52 D CA -0.071 53.961 54.000 0.054 0.000 0.883 52 D CB 2.676 43.487 40.800 0.018 0.000 1.180 52 D HN 0.190 nan 8.370 nan 0.000 0.438 53 V N 3.498 123.352 119.914 -0.101 0.000 2.841 53 V HA 0.156 4.276 4.120 -0.000 0.000 0.310 53 V C -1.722 174.306 176.094 -0.110 0.000 1.090 53 V CA -1.586 60.609 62.300 -0.176 0.000 0.930 53 V CB 2.448 34.124 31.823 -0.244 0.000 1.014 53 V HN 0.289 nan 8.190 nan 0.000 0.425 54 P HA -0.100 nan 4.420 nan 0.000 0.206 54 P C 0.512 177.815 177.300 0.004 0.000 1.142 54 P CA 1.878 64.929 63.100 -0.081 0.000 0.946 54 P CB 0.155 31.872 31.700 0.028 0.000 0.777 55 G N -3.720 105.202 108.800 0.204 0.000 2.816 55 G HA2 0.482 4.442 3.960 -0.000 0.000 0.288 55 G HA3 0.482 4.442 3.960 -0.000 0.000 0.288 55 G C 0.669 175.706 174.900 0.228 0.000 1.334 55 G CA 0.044 45.372 45.100 0.381 0.000 0.978 55 G HN 0.194 nan 8.290 nan 0.000 0.493 56 A N -0.880 122.082 122.820 0.237 0.000 1.948 56 A HA -0.148 4.172 4.320 -0.000 0.000 0.220 56 A C 2.006 179.688 177.584 0.163 0.000 1.177 56 A CA 2.123 54.255 52.037 0.158 0.000 0.636 56 A CB -0.864 18.226 19.000 0.149 0.000 0.815 56 A HN 0.765 nan 8.150 nan 0.000 0.449 57 Y N 0.677 121.007 120.300 0.050 0.000 2.465 57 Y HA -0.140 4.410 4.550 -0.000 0.000 0.289 57 Y C 1.445 177.351 175.900 0.010 0.000 1.150 57 Y CA 1.918 60.032 58.100 0.025 0.000 1.293 57 Y CB -0.057 38.419 38.460 0.026 0.000 0.977 57 Y HN 0.412 nan 8.280 nan 0.000 0.556 58 E N -0.900 119.339 120.200 0.065 0.000 2.463 58 E HA 0.126 4.476 4.350 -0.000 0.000 0.193 58 E C 1.816 178.365 176.600 -0.084 0.000 1.041 58 E CA 0.130 56.502 56.400 -0.047 0.000 0.879 58 E CB -0.086 29.595 29.700 -0.032 0.000 0.997 58 E HN 0.491 nan 8.360 nan 0.000 0.478 59 I N 1.050 121.583 120.570 -0.061 0.000 2.193 59 I HA -0.117 4.053 4.170 -0.000 0.000 0.240 59 I C -0.817 175.258 176.117 -0.070 0.000 1.084 59 I CA 0.792 62.053 61.300 -0.065 0.000 1.365 59 I CB -1.135 36.830 38.000 -0.058 0.000 1.064 59 I HN 0.081 nan 8.210 nan 0.000 0.410 60 P HA -0.228 nan 4.420 nan 0.000 0.214 60 P C 1.850 179.096 177.300 -0.089 0.000 1.169 60 P CA 1.336 64.375 63.100 -0.100 0.000 0.908 60 P CB -0.039 31.584 31.700 -0.129 0.000 0.791 61 L N -1.246 119.920 121.223 -0.095 0.000 2.012 61 L HA -0.220 4.120 4.340 -0.000 0.000 0.210 61 L C 2.294 179.151 176.870 -0.023 0.000 1.073 61 L CA 2.115 56.917 54.840 -0.064 0.000 0.748 61 L CB -1.694 40.327 42.059 -0.063 0.000 0.891 61 L HN -0.008 nan 8.230 nan 0.000 0.431 62 H N -0.423 118.565 119.070 -0.138 0.000 2.319 62 H HA -0.088 4.468 4.556 -0.000 0.000 0.299 62 H C 2.160 177.348 175.328 -0.234 0.000 1.092 62 H CA 1.852 57.795 56.048 -0.175 0.000 1.302 62 H CB -0.397 29.264 29.762 -0.169 0.000 1.373 62 H HN 0.492 nan 8.280 nan 0.000 0.497 63 A N 0.631 123.393 122.820 -0.097 0.000 1.917 63 A HA -0.257 4.063 4.320 -0.000 0.000 0.219 63 A C 2.305 179.790 177.584 -0.164 0.000 1.182 63 A CA 2.058 53.990 52.037 -0.175 0.000 0.633 63 A CB -0.599 18.325 19.000 -0.127 0.000 0.819 63 A HN 0.491 nan 8.150 nan 0.000 0.448 64 K N -1.046 119.284 120.400 -0.118 0.000 1.973 64 K HA -0.144 4.176 4.320 -0.000 0.000 0.212 64 K C 2.105 178.639 176.600 -0.109 0.000 1.047 64 K CA 1.989 58.219 56.287 -0.096 0.000 0.937 64 K CB -0.538 31.917 32.500 -0.075 0.000 0.721 64 K HN 0.411 nan 8.250 nan 0.000 0.440 65 T N 2.149 116.626 114.554 -0.129 0.000 2.653 65 T HA -0.191 4.159 4.350 -0.000 0.000 0.268 65 T C 1.836 176.436 174.700 -0.166 0.000 1.035 65 T CA 1.699 63.716 62.100 -0.138 0.000 1.154 65 T CB -0.235 68.534 68.868 -0.165 0.000 0.862 65 T HN 0.179 nan 8.240 nan 0.000 0.441 66 L N 0.415 121.467 121.223 -0.285 0.000 2.093 66 L HA -0.080 4.260 4.340 -0.000 0.000 0.208 66 L C 3.032 179.854 176.870 -0.079 0.000 1.085 66 L CA 1.139 55.797 54.840 -0.304 0.000 0.755 66 L CB -0.647 40.978 42.059 -0.724 0.000 0.904 66 L HN 0.269 nan 8.230 nan 0.000 0.435 67 A N 0.049 122.813 122.820 -0.093 0.000 1.877 67 A HA -0.225 4.095 4.320 -0.000 0.000 0.216 67 A C 2.334 179.937 177.584 0.031 0.000 1.186 67 A CA 1.483 53.523 52.037 0.005 0.000 0.620 67 A CB -0.522 18.458 19.000 -0.032 0.000 0.822 67 A HN 0.294 nan 8.150 nan 0.000 0.443 68 R N -0.500 119.995 120.500 -0.008 0.000 2.170 68 R HA -0.133 4.207 4.340 -0.000 0.000 0.242 68 R C 2.315 178.624 176.300 0.015 0.000 1.145 68 R CA 1.769 57.867 56.100 -0.004 0.000 0.984 68 R CB -0.655 29.632 30.300 -0.022 0.000 0.869 68 R HN 0.799 nan 8.270 nan 0.000 0.455 69 T N -3.156 111.421 114.554 0.038 0.000 2.977 69 T HA -0.025 4.325 4.350 -0.000 0.000 0.271 69 T C 1.586 176.306 174.700 0.033 0.000 1.105 69 T CA 1.056 63.183 62.100 0.045 0.000 1.116 69 T CB -0.060 68.862 68.868 0.090 0.000 0.878 69 T HN 0.441 nan 8.240 nan 0.000 0.509 70 G N 1.600 110.431 108.800 0.052 0.000 2.189 70 G HA2 -0.353 3.607 3.960 -0.000 0.000 0.267 70 G HA3 -0.353 3.607 3.960 -0.000 0.000 0.267 70 G C 1.063 175.956 174.900 -0.013 0.000 0.975 70 G CA 0.469 45.586 45.100 0.027 0.000 0.644 70 G HN 0.573 nan 8.290 nan 0.000 0.537 71 R N -1.067 119.387 120.500 -0.076 0.000 2.235 71 R HA 0.136 4.476 4.340 -0.000 0.000 0.213 71 R C 0.109 176.084 176.300 -0.543 0.000 1.059 71 R CA 0.877 56.761 56.100 -0.360 0.000 0.997 71 R CB 0.020 29.958 30.300 -0.602 0.000 0.884 71 R HN 0.534 nan 8.270 nan 0.000 0.462 72 Y N -1.764 118.578 120.300 0.070 0.000 2.429 72 Y HA 0.398 4.948 4.550 -0.000 0.000 0.342 72 Y C 0.724 176.661 175.900 0.063 0.000 1.004 72 Y CA -0.966 57.199 58.100 0.108 0.000 1.075 72 Y CB 1.537 40.066 38.460 0.115 0.000 1.214 72 Y HN -0.207 nan 8.280 nan 0.000 0.455 73 A N 1.486 124.424 122.820 0.197 0.000 2.178 73 A HA 0.643 4.963 4.320 -0.000 0.000 0.211 73 A C 0.669 178.234 177.584 -0.032 0.000 1.157 73 A CA 0.938 52.954 52.037 -0.035 0.000 0.780 73 A CB -0.212 18.556 19.000 -0.386 0.000 0.828 73 A HN 0.846 nan 8.150 nan 0.000 0.476 74 A N -0.989 121.907 122.820 0.126 0.000 2.597 74 A HA 0.652 4.972 4.320 -0.000 0.000 0.292 74 A C -1.341 176.336 177.584 0.154 0.000 1.057 74 A CA -0.459 51.645 52.037 0.110 0.000 0.674 74 A CB 0.559 19.628 19.000 0.114 0.000 1.278 74 A HN 0.238 nan 8.150 nan 0.000 0.416 75 I N 0.714 121.324 120.570 0.068 0.000 2.647 75 I HA 0.576 4.746 4.170 -0.000 0.000 0.295 75 I C -0.998 175.099 176.117 -0.034 0.000 1.078 75 I CA -1.100 60.199 61.300 -0.002 0.000 1.048 75 I CB 2.159 40.103 38.000 -0.092 0.000 1.239 75 I HN 0.363 nan 8.210 nan 0.000 0.421 76 V N 3.331 123.187 119.914 -0.097 0.000 2.540 76 V HA 0.629 4.749 4.120 -0.000 0.000 0.302 76 V C 0.300 176.122 176.094 -0.453 0.000 1.035 76 V CA -0.523 61.621 62.300 -0.260 0.000 0.873 76 V CB 1.918 33.541 31.823 -0.335 0.000 0.992 76 V HN 0.919 nan 8.190 nan 0.000 0.428 77 G N 2.832 111.415 108.800 -0.362 0.000 2.370 77 G HA2 0.685 4.645 3.960 -0.000 0.000 0.317 77 G HA3 0.685 4.645 3.960 -0.000 0.000 0.317 77 G C -0.483 174.210 174.900 -0.346 0.000 1.162 77 G CA -0.223 44.682 45.100 -0.324 0.000 0.922 77 G HN 1.103 nan 8.290 nan 0.000 0.454 78 A N 1.350 123.935 122.820 -0.392 0.000 2.343 78 A HA 0.995 5.315 4.320 -0.000 0.000 0.308 78 A C -0.047 177.549 177.584 0.019 0.000 1.092 78 A CA -0.068 51.856 52.037 -0.188 0.000 0.751 78 A CB 1.492 20.329 19.000 -0.271 0.000 1.203 78 A HN 2.190 nan 8.150 nan 0.000 0.452 79 A N 1.463 124.389 122.820 0.175 0.000 2.583 79 A HA 0.640 4.960 4.320 -0.000 0.000 0.292 79 A C -1.662 176.160 177.584 0.396 0.000 1.045 79 A CA -0.400 51.785 52.037 0.248 0.000 0.672 79 A CB 0.480 19.586 19.000 0.176 0.000 1.283 79 A HN 1.400 nan 8.150 nan 0.000 0.419 80 F N 2.290 122.319 119.950 0.132 0.000 2.311 80 F HA 0.512 5.039 4.527 -0.000 0.000 0.371 80 F C -0.496 175.271 175.800 -0.055 0.000 1.083 80 F CA -0.723 57.276 58.000 -0.002 0.000 1.113 80 F CB 1.097 39.918 39.000 -0.299 0.000 1.349 80 F HN 0.350 nan 8.300 nan 0.000 0.470 81 V N 7.292 127.174 119.914 -0.053 0.000 2.339 81 V HA 0.163 4.283 4.120 -0.000 0.000 0.261 81 V C 0.214 176.141 176.094 -0.278 0.000 1.058 81 V CA -0.264 61.975 62.300 -0.101 0.000 0.897 81 V CB 0.346 32.168 31.823 -0.002 0.000 1.052 81 V HN 0.489 nan 8.190 nan 0.000 0.480 82 I N 3.227 123.544 120.570 -0.422 0.000 2.783 82 I HA 0.339 4.509 4.170 -0.000 0.000 0.312 82 I C 0.596 176.398 176.117 -0.525 0.000 0.988 82 I CA -0.368 60.588 61.300 -0.573 0.000 1.182 82 I CB 1.485 39.054 38.000 -0.717 0.000 1.368 82 I HN 0.502 nan 8.210 nan 0.000 0.511 83 D N 3.668 123.571 120.400 -0.828 0.000 2.483 83 D HA 0.114 4.754 4.640 -0.000 0.000 0.220 83 D C 1.282 177.321 176.300 -0.434 0.000 1.173 83 D CA 0.004 53.392 54.000 -1.021 0.000 0.964 83 D CB 0.715 40.898 40.800 -1.028 0.000 1.046 83 D HN 0.744 nan 8.370 nan 0.000 0.517 84 G N 2.340 110.979 108.800 -0.270 0.000 2.605 84 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.222 84 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.222 84 G C 1.239 176.060 174.900 -0.132 0.000 1.092 84 G CA 0.931 45.945 45.100 -0.144 0.000 0.730 84 G HN 0.879 nan 8.290 nan 0.000 0.588 85 G N -0.656 108.046 108.800 -0.164 0.000 2.268 85 G HA2 -0.324 3.636 3.960 -0.000 0.000 0.240 85 G HA3 -0.324 3.636 3.960 -0.000 0.000 0.240 85 G C 1.220 176.026 174.900 -0.157 0.000 1.010 85 G CA 0.561 45.581 45.100 -0.133 0.000 0.618 85 G HN 0.488 nan 8.290 nan 0.000 0.516 86 I N -0.789 119.652 120.570 -0.216 0.000 2.834 86 I HA 0.290 4.460 4.170 -0.000 0.000 0.239 86 I C 1.189 177.031 176.117 -0.458 0.000 1.073 86 I CA 0.305 61.358 61.300 -0.411 0.000 1.459 86 I CB -0.081 37.549 38.000 -0.616 0.000 1.288 86 I HN 0.125 nan 8.210 nan 0.000 0.455 87 Y N 0.668 120.936 120.300 -0.053 0.000 2.453 87 Y HA 0.463 5.013 4.550 -0.000 0.000 0.326 87 Y C 0.226 176.120 175.900 -0.010 0.000 1.186 87 Y CA -0.965 57.122 58.100 -0.023 0.000 1.200 87 Y CB 0.507 38.953 38.460 -0.024 0.000 1.247 87 Y HN -0.131 nan 8.280 nan 0.000 0.482 88 R N 2.128 122.753 120.500 0.208 0.000 2.347 88 R HA 0.053 4.393 4.340 -0.000 0.000 0.304 88 R C 0.612 177.011 176.300 0.166 0.000 1.072 88 R CA -0.243 55.940 56.100 0.140 0.000 0.980 88 R CB 0.304 30.594 30.300 -0.016 0.000 0.986 88 R HN 0.825 nan 8.270 nan 0.000 0.448 89 H N 2.743 121.746 119.070 -0.112 0.000 2.431 89 H HA -0.083 4.473 4.556 -0.000 0.000 0.295 89 H C 0.969 176.220 175.328 -0.128 0.000 1.038 89 H CA 1.054 57.037 56.048 -0.108 0.000 1.360 89 H CB -0.306 29.370 29.762 -0.143 0.000 1.433 89 H HN 0.675 nan 8.280 nan 0.000 0.536 90 D N 1.536 121.397 120.400 -0.898 0.000 2.170 90 D HA -0.281 4.359 4.640 -0.000 0.000 0.193 90 D C 2.017 178.121 176.300 -0.326 0.000 1.004 90 D CA 1.174 54.749 54.000 -0.708 0.000 0.860 90 D CB -1.206 39.165 40.800 -0.715 0.000 0.931 90 D HN 0.424 nan 8.370 nan 0.000 0.448 91 F N 0.945 120.805 119.950 -0.149 0.000 2.043 91 F HA -0.258 4.269 4.527 -0.000 0.000 0.297 91 F C 2.909 178.671 175.800 -0.064 0.000 1.121 91 F CA 1.358 59.305 58.000 -0.088 0.000 1.199 91 F CB -0.522 38.431 39.000 -0.077 0.000 0.968 91 F HN -0.124 nan 8.300 nan 0.000 0.478 92 V N 0.228 120.214 119.914 0.120 0.000 2.220 92 V HA -0.353 3.767 4.120 -0.000 0.000 0.246 92 V C 2.579 178.725 176.094 0.087 0.000 1.049 92 V CA 1.786 64.139 62.300 0.089 0.000 1.003 92 V CB -1.567 30.260 31.823 0.007 0.000 0.634 92 V HN 0.432 nan 8.190 nan 0.000 0.444 93 A N -0.021 122.793 122.820 -0.011 0.000 1.923 93 A HA -0.377 3.943 4.320 -0.000 0.000 0.222 93 A C 2.340 179.910 177.584 -0.023 0.000 1.258 93 A CA 3.295 55.302 52.037 -0.050 0.000 0.670 93 A CB -1.432 17.456 19.000 -0.185 0.000 0.834 93 A HN 0.560 nan 8.150 nan 0.000 0.470 94 T N -0.078 114.460 114.554 -0.028 0.000 2.588 94 T HA -0.012 4.338 4.350 -0.000 0.000 0.261 94 T C 2.277 177.002 174.700 0.042 0.000 1.069 94 T CA 2.319 64.420 62.100 0.001 0.000 1.172 94 T CB -0.854 68.026 68.868 0.020 0.000 0.863 94 T HN 0.818 nan 8.240 nan 0.000 0.408 95 A N 0.872 123.750 122.820 0.096 0.000 1.954 95 A HA -0.188 4.132 4.320 -0.000 0.000 0.222 95 A C 2.564 180.188 177.584 0.066 0.000 1.199 95 A CA 2.294 54.401 52.037 0.117 0.000 0.657 95 A CB -1.311 17.848 19.000 0.264 0.000 0.823 95 A HN 0.396 nan 8.150 nan 0.000 0.463 96 V N 0.022 119.986 119.914 0.083 0.000 2.323 96 V HA -0.180 3.940 4.120 -0.000 0.000 0.244 96 V C 2.396 178.488 176.094 -0.003 0.000 1.041 96 V CA 1.523 63.842 62.300 0.033 0.000 1.025 96 V CB -0.640 31.224 31.823 0.069 0.000 0.656 96 V HN 0.518 nan 8.190 nan 0.000 0.451 97 I N 0.918 121.488 120.570 -0.001 0.000 2.286 97 I HA -0.202 3.968 4.170 -0.000 0.000 0.248 97 I C 2.187 178.293 176.117 -0.018 0.000 1.115 97 I CA 1.644 62.935 61.300 -0.016 0.000 1.392 97 I CB -1.556 36.432 38.000 -0.020 0.000 1.065 97 I HN 0.472 nan 8.210 nan 0.000 0.418 98 N N 0.433 119.127 118.700 -0.010 0.000 2.270 98 N HA -0.094 4.646 4.740 -0.000 0.000 0.181 98 N C 1.996 177.492 175.510 -0.023 0.000 1.016 98 N CA 0.897 53.940 53.050 -0.012 0.000 0.870 98 N CB -0.116 38.370 38.487 -0.001 0.000 0.979 98 N HN 0.384 nan 8.380 nan 0.000 0.431 99 G N 1.808 110.588 108.800 -0.032 0.000 2.484 99 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.215 99 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.215 99 G C 1.492 176.360 174.900 -0.054 0.000 1.219 99 G CA 0.585 45.652 45.100 -0.055 0.000 0.791 99 G HN 0.125 nan 8.290 nan 0.000 0.550 100 M N -0.481 119.086 119.600 -0.054 0.000 2.089 100 M HA -0.147 4.333 4.480 -0.000 0.000 0.257 100 M C 2.585 178.859 176.300 -0.044 0.000 1.071 100 M CA 1.943 57.210 55.300 -0.055 0.000 1.096 100 M CB -0.427 32.139 32.600 -0.057 0.000 1.330 100 M HN 0.340 nan 8.290 nan 0.000 0.403 101 M N 0.849 120.428 119.600 -0.035 0.000 2.082 101 M HA -0.259 4.221 4.480 -0.000 0.000 0.258 101 M C 2.145 178.429 176.300 -0.028 0.000 1.071 101 M CA 2.061 57.345 55.300 -0.027 0.000 1.103 101 M CB -0.921 31.666 32.600 -0.021 0.000 1.307 101 M HN 0.314 nan 8.290 nan 0.000 0.409 102 Q N -0.644 119.139 119.800 -0.029 0.000 2.014 102 Q HA -0.189 4.151 4.340 -0.000 0.000 0.207 102 Q C 1.854 177.834 176.000 -0.033 0.000 0.993 102 Q CA 2.969 58.755 55.803 -0.029 0.000 0.850 102 Q CB -0.377 28.341 28.738 -0.032 0.000 0.916 102 Q HN 0.458 nan 8.270 nan 0.000 0.417 103 V N 1.895 121.784 119.914 -0.042 0.000 2.282 103 V HA -0.354 3.766 4.120 -0.000 0.000 0.249 103 V C 2.555 178.626 176.094 -0.038 0.000 1.057 103 V CA 2.455 64.728 62.300 -0.046 0.000 1.032 103 V CB -1.077 30.710 31.823 -0.059 0.000 0.645 103 V HN 0.638 nan 8.190 nan 0.000 0.447 104 Q N -0.305 119.474 119.800 -0.036 0.000 2.224 104 Q HA -0.141 4.199 4.340 -0.000 0.000 0.203 104 Q C 2.136 178.122 176.000 -0.023 0.000 0.970 104 Q CA 1.756 57.541 55.803 -0.029 0.000 0.865 104 Q CB -0.375 28.347 28.738 -0.027 0.000 0.922 104 Q HN 0.559 nan 8.270 nan 0.000 0.445 105 L N 0.675 121.884 121.223 -0.022 0.000 2.131 105 L HA -0.085 4.255 4.340 -0.000 0.000 0.206 105 L C 2.640 179.499 176.870 -0.018 0.000 1.087 105 L CA 1.496 56.325 54.840 -0.018 0.000 0.767 105 L CB -0.312 41.737 42.059 -0.017 0.000 0.917 105 L HN 0.400 nan 8.230 nan 0.000 0.441 106 E N -0.056 120.131 120.200 -0.021 0.000 2.208 106 E HA -0.194 4.156 4.350 -0.000 0.000 0.193 106 E C 1.625 178.213 176.600 -0.020 0.000 0.988 106 E CA 1.617 58.004 56.400 -0.021 0.000 0.828 106 E CB 0.243 29.928 29.700 -0.025 0.000 0.763 106 E HN 0.464 nan 8.360 nan 0.000 0.478 107 T N -3.087 111.455 114.554 -0.021 0.000 3.040 107 T HA 0.163 4.513 4.350 -0.000 0.000 0.266 107 T C 0.111 174.803 174.700 -0.014 0.000 1.005 107 T CA -0.016 62.073 62.100 -0.017 0.000 0.906 107 T CB 0.114 68.970 68.868 -0.020 0.000 1.082 107 T HN 0.194 nan 8.240 nan 0.000 0.531 108 E N 0.401 120.592 120.200 -0.015 0.000 2.328 108 E HA -0.124 4.226 4.350 -0.000 0.000 0.233 108 E C -1.011 175.581 176.600 -0.014 0.000 1.219 108 E CA 0.204 56.596 56.400 -0.014 0.000 0.717 108 E CB -1.588 28.104 29.700 -0.013 0.000 1.210 108 E HN 0.467 nan 8.360 nan 0.000 0.381 109 V N 0.752 120.659 119.914 -0.013 0.000 2.409 109 V HA 0.248 4.368 4.120 -0.000 0.000 0.290 109 V C -2.094 173.993 176.094 -0.011 0.000 1.017 109 V CA -1.763 60.533 62.300 -0.006 0.000 0.841 109 V CB 1.782 33.609 31.823 0.007 0.000 1.003 109 V HN 0.012 nan 8.190 nan 0.000 0.426 110 P HA 0.009 nan 4.420 nan 0.000 0.261 110 P C -0.648 176.649 177.300 -0.005 0.000 1.173 110 P CA 0.417 63.512 63.100 -0.008 0.000 0.760 110 P CB 0.411 32.106 31.700 -0.007 0.000 0.783 111 V N 5.417 125.322 119.914 -0.016 0.000 2.385 111 V HA 0.162 4.282 4.120 -0.000 0.000 0.277 111 V C -0.033 176.041 176.094 -0.034 0.000 1.012 111 V CA -0.604 61.676 62.300 -0.033 0.000 0.832 111 V CB 0.874 32.666 31.823 -0.051 0.000 1.028 111 V HN 0.319 nan 8.190 nan 0.000 0.436 112 L N 2.747 123.954 121.223 -0.027 0.000 2.436 112 L HA 0.492 4.832 4.340 -0.000 0.000 0.265 112 L C 0.738 177.566 176.870 -0.069 0.000 1.168 112 L CA 0.666 55.489 54.840 -0.027 0.000 0.815 112 L CB 1.129 43.190 42.059 0.004 0.000 1.109 112 L HN 0.584 nan 8.230 nan 0.000 0.462 113 S N 0.950 116.615 115.700 -0.058 0.000 2.433 113 S HA 0.614 5.084 4.470 -0.000 0.000 0.310 113 S C -0.279 174.271 174.600 -0.082 0.000 1.097 113 S CA -0.565 57.591 58.200 -0.073 0.000 1.103 113 S CB 0.745 63.917 63.200 -0.048 0.000 0.992 113 S HN 0.339 nan 8.310 nan 0.000 0.469 114 V N 5.896 125.743 119.914 -0.113 0.000 2.771 114 V HA 0.278 4.398 4.120 -0.000 0.000 0.355 114 V C -0.546 175.512 176.094 -0.060 0.000 1.289 114 V CA -0.350 61.874 62.300 -0.127 0.000 1.231 114 V CB 0.925 32.657 31.823 -0.152 0.000 1.396 114 V HN 0.703 nan 8.190 nan 0.000 0.628 115 V N 3.237 123.139 119.914 -0.020 0.000 2.217 115 V HA 0.389 4.509 4.120 -0.000 0.000 0.264 115 V C -0.271 175.868 176.094 0.074 0.000 1.107 115 V CA -0.329 62.002 62.300 0.051 0.000 0.913 115 V CB 1.093 32.924 31.823 0.013 0.000 1.153 115 V HN 0.281 nan 8.190 nan 0.000 0.469 116 L N 3.436 124.763 121.223 0.173 0.000 2.312 116 L HA 0.550 4.890 4.340 -0.000 0.000 0.281 116 L C 0.662 177.626 176.870 0.157 0.000 1.070 116 L CA 0.455 55.406 54.840 0.184 0.000 0.805 116 L CB 1.333 43.539 42.059 0.246 0.000 1.174 116 L HN 0.395 nan 8.230 nan 0.000 0.434 117 T N 4.571 119.125 114.554 0.001 0.000 2.912 117 T HA 0.434 4.784 4.350 -0.000 0.000 0.326 117 T C -2.291 172.299 174.700 -0.183 0.000 1.080 117 T CA -0.891 61.123 62.100 -0.143 0.000 1.000 117 T CB 1.304 70.105 68.868 -0.113 0.000 1.008 117 T HN 0.405 nan 8.240 nan 0.000 0.473 118 P HA 0.284 nan 4.420 nan 0.000 0.276 118 P C 0.699 177.862 177.300 -0.228 0.000 1.244 118 P CA -0.412 62.594 63.100 -0.157 0.000 0.801 118 P CB 1.186 32.759 31.700 -0.212 0.000 1.006 119 H N 0.026 119.082 119.070 -0.023 0.000 2.253 119 H HA -0.048 4.508 4.556 -0.000 0.000 0.296 119 H C 0.973 176.106 175.328 -0.325 0.000 1.067 119 H CA 1.509 57.480 56.048 -0.128 0.000 1.245 119 H CB -0.128 29.628 29.762 -0.011 0.000 1.364 119 H HN 0.534 nan 8.280 nan 0.000 0.494 120 H N -0.521 118.596 119.070 0.078 0.000 2.810 120 H HA 0.323 4.879 4.556 -0.000 0.000 0.316 120 H C 0.618 175.772 175.328 -0.291 0.000 1.426 120 H CA 0.260 56.270 56.048 -0.064 0.000 1.413 120 H CB 1.899 31.675 29.762 0.024 0.000 1.874 120 H HN 0.442 nan 8.280 nan 0.000 0.737 121 S N -2.240 113.586 115.700 0.211 0.000 3.900 121 S HA -0.183 4.287 4.470 -0.000 0.000 0.700 121 S C 0.972 175.666 174.600 0.157 0.000 1.109 121 S CA 0.480 58.747 58.200 0.112 0.000 1.200 121 S CB -1.004 62.206 63.200 0.017 0.000 0.475 121 S HN 0.989 nan 8.310 nan 0.000 0.721 122 K N 0.953 121.405 120.400 0.087 0.000 2.057 122 K HA -0.065 4.255 4.320 -0.000 0.000 0.207 122 K C 2.032 178.733 176.600 0.168 0.000 1.049 122 K CA 2.319 58.672 56.287 0.111 0.000 0.931 122 K CB -1.426 31.101 32.500 0.045 0.000 0.714 122 K HN 0.761 nan 8.250 nan 0.000 0.440 123 E N 0.633 120.885 120.200 0.085 0.000 2.037 123 E HA -0.257 4.093 4.350 -0.000 0.000 0.214 123 E C 1.960 178.704 176.600 0.241 0.000 1.041 123 E CA 2.176 58.615 56.400 0.065 0.000 0.872 123 E CB -0.946 28.680 29.700 -0.124 0.000 0.785 123 E HN 0.881 nan 8.360 nan 0.000 0.476 124 H N -1.000 118.256 119.070 0.309 0.000 2.270 124 H HA -0.127 4.429 4.556 -0.000 0.000 0.299 124 H C 2.355 178.032 175.328 0.582 0.000 1.077 124 H CA 1.366 57.718 56.048 0.507 0.000 1.294 124 H CB -0.288 29.776 29.762 0.502 0.000 1.371 124 H HN 0.331 nan 8.280 nan 0.000 0.491 125 H N 0.840 120.210 119.070 0.501 0.000 2.297 125 H HA -0.203 4.353 4.556 -0.000 0.000 0.289 125 H C 1.723 177.240 175.328 0.315 0.000 1.105 125 H CA 2.308 58.577 56.048 0.368 0.000 1.219 125 H CB -0.138 29.765 29.762 0.236 0.000 1.351 125 H HN 0.373 nan 8.280 nan 0.000 0.481 126 D N -0.439 120.192 120.400 0.385 0.000 2.104 126 D HA -0.182 4.458 4.640 -0.000 0.000 0.194 126 D C 2.098 178.541 176.300 0.239 0.000 0.994 126 D CA 1.241 55.395 54.000 0.257 0.000 0.830 126 D CB -0.741 40.181 40.800 0.203 0.000 0.959 126 D HN 0.390 nan 8.370 nan 0.000 0.452 127 F N 0.806 120.829 119.950 0.121 0.000 2.095 127 F HA -0.184 4.343 4.527 -0.000 0.000 0.298 127 F C 1.990 177.731 175.800 -0.100 0.000 1.104 127 F CA 1.282 59.265 58.000 -0.029 0.000 1.232 127 F CB -0.574 38.331 39.000 -0.159 0.000 0.987 127 F HN -0.154 nan 8.300 nan 0.000 0.475 128 F N -0.890 118.966 119.950 -0.157 0.000 2.335 128 F HA -0.020 4.507 4.527 -0.000 0.000 0.296 128 F C 2.571 178.201 175.800 -0.284 0.000 1.091 128 F CA 1.359 59.163 58.000 -0.326 0.000 1.399 128 F CB -1.026 37.802 39.000 -0.286 0.000 1.067 128 F HN 0.116 nan 8.300 nan 0.000 0.520 129 H N -0.009 118.950 119.070 -0.185 0.000 2.422 129 H HA -0.114 4.442 4.556 -0.000 0.000 0.298 129 H C 2.093 177.376 175.328 -0.076 0.000 1.098 129 H CA 1.508 57.430 56.048 -0.211 0.000 1.315 129 H CB 0.114 29.770 29.762 -0.177 0.000 1.382 129 H HN 0.171 nan 8.280 nan 0.000 0.523 130 A N -0.243 122.637 122.820 0.099 0.000 1.878 130 A HA -0.122 4.198 4.320 -0.000 0.000 0.213 130 A C 2.281 179.836 177.584 -0.047 0.000 1.192 130 A CA 1.120 53.193 52.037 0.060 0.000 0.619 130 A CB -0.823 18.230 19.000 0.088 0.000 0.837 130 A HN 0.649 nan 8.150 nan 0.000 0.446 131 H N -1.730 117.174 119.070 -0.277 0.000 2.421 131 H HA -0.092 4.464 4.556 -0.000 0.000 0.298 131 H C 1.603 176.868 175.328 -0.105 0.000 1.087 131 H CA 1.455 57.321 56.048 -0.303 0.000 1.330 131 H CB -0.160 29.149 29.762 -0.756 0.000 1.388 131 H HN 0.435 nan 8.280 nan 0.000 0.526 132 F N 1.568 121.430 119.950 -0.148 0.000 2.333 132 F HA -0.113 4.414 4.527 -0.000 0.000 0.300 132 F C 2.643 178.355 175.800 -0.146 0.000 1.083 132 F CA 1.115 59.038 58.000 -0.127 0.000 1.395 132 F CB -0.131 38.754 39.000 -0.192 0.000 1.056 132 F HN 0.110 nan 8.300 nan 0.000 0.529 133 K N -0.162 120.223 120.400 -0.025 0.000 2.097 133 K HA -0.126 4.194 4.320 -0.000 0.000 0.206 133 K C 1.995 178.519 176.600 -0.126 0.000 1.049 133 K CA 1.280 57.526 56.287 -0.068 0.000 0.933 133 K CB -0.139 32.323 32.500 -0.063 0.000 0.717 133 K HN 0.116 nan 8.250 nan 0.000 0.442 134 V N 1.616 121.396 119.914 -0.224 0.000 2.283 134 V HA -0.196 3.924 4.120 -0.000 0.000 0.243 134 V C 2.184 178.134 176.094 -0.241 0.000 1.039 134 V CA 1.521 63.656 62.300 -0.275 0.000 1.016 134 V CB -0.337 31.196 31.823 -0.483 0.000 0.650 134 V HN 0.249 nan 8.190 nan 0.000 0.449 135 K N 0.605 120.834 120.400 -0.286 0.000 2.281 135 K HA -0.119 4.201 4.320 -0.000 0.000 0.203 135 K C 2.059 178.564 176.600 -0.157 0.000 1.046 135 K CA 1.387 57.533 56.287 -0.235 0.000 0.938 135 K CB -0.917 31.362 32.500 -0.368 0.000 0.737 135 K HN 0.573 nan 8.250 nan 0.000 0.458 136 G N 0.238 108.971 108.800 -0.112 0.000 2.408 136 G HA2 -0.132 3.828 3.960 -0.000 0.000 0.215 136 G HA3 -0.132 3.828 3.960 -0.000 0.000 0.215 136 G C 1.700 176.635 174.900 0.059 0.000 1.156 136 G CA 0.233 45.348 45.100 0.025 0.000 0.793 136 G HN 0.112 nan 8.290 nan 0.000 0.535 137 V N 0.801 120.664 119.914 -0.085 0.000 2.307 137 V HA -0.159 3.961 4.120 -0.000 0.000 0.245 137 V C 2.735 178.610 176.094 -0.364 0.000 1.045 137 V CA 2.258 64.426 62.300 -0.220 0.000 1.024 137 V CB -0.393 31.287 31.823 -0.238 0.000 0.651 137 V HN 0.471 nan 8.190 nan 0.000 0.449 138 E N 0.172 120.232 120.200 -0.233 0.000 2.077 138 E HA -0.214 4.136 4.350 -0.000 0.000 0.193 138 E C 2.291 178.886 176.600 -0.009 0.000 0.989 138 E CA 1.308 57.617 56.400 -0.152 0.000 0.800 138 E CB -0.370 29.294 29.700 -0.061 0.000 0.746 138 E HN 0.603 nan 8.360 nan 0.000 0.452 139 A N 1.530 124.394 122.820 0.072 0.000 1.940 139 A HA -0.168 4.152 4.320 -0.000 0.000 0.219 139 A C 2.364 180.246 177.584 0.496 0.000 1.176 139 A CA 1.738 53.903 52.037 0.214 0.000 0.631 139 A CB -0.616 18.462 19.000 0.131 0.000 0.814 139 A HN 0.304 nan 8.150 nan 0.000 0.446 140 A N -0.484 122.583 122.820 0.412 0.000 1.845 140 A HA -0.177 4.143 4.320 -0.000 0.000 0.215 140 A C 1.915 179.617 177.584 0.197 0.000 1.195 140 A CA 1.640 53.744 52.037 0.112 0.000 0.616 140 A CB -1.162 17.696 19.000 -0.236 0.000 0.832 140 A HN 0.747 nan 8.150 nan 0.000 0.443 141 H N -0.576 118.546 119.070 0.087 0.000 2.319 141 H HA -0.115 4.441 4.556 -0.000 0.000 0.297 141 H C 2.507 177.894 175.328 0.098 0.000 1.097 141 H CA 0.853 56.942 56.048 0.068 0.000 1.285 141 H CB -0.087 29.703 29.762 0.047 0.000 1.368 141 H HN 0.558 nan 8.280 nan 0.000 0.495 142 A N 1.213 124.181 122.820 0.247 0.000 1.986 142 A HA -0.199 4.121 4.320 -0.000 0.000 0.220 142 A C 2.544 180.236 177.584 0.181 0.000 1.171 142 A CA 1.579 53.721 52.037 0.175 0.000 0.640 142 A CB -0.837 18.246 19.000 0.138 0.000 0.811 142 A HN 0.506 nan 8.150 nan 0.000 0.451 143 A N -0.296 122.679 122.820 0.258 0.000 1.854 143 A HA 0.064 4.384 4.320 -0.000 0.000 0.214 143 A C 2.128 179.849 177.584 0.229 0.000 1.192 143 A CA 1.284 53.487 52.037 0.277 0.000 0.611 143 A CB -0.608 18.670 19.000 0.464 0.000 0.832 143 A HN 0.445 nan 8.150 nan 0.000 0.442 144 L N -0.550 120.819 121.223 0.244 0.000 2.079 144 L HA -0.273 4.067 4.340 -0.000 0.000 0.210 144 L C 2.905 179.862 176.870 0.143 0.000 1.081 144 L CA 1.538 56.519 54.840 0.236 0.000 0.752 144 L CB -0.678 41.487 42.059 0.177 0.000 0.896 144 L HN 0.526 nan 8.230 nan 0.000 0.433 145 Q N -0.355 119.515 119.800 0.117 0.000 1.990 145 Q HA -0.234 4.106 4.340 -0.000 0.000 0.200 145 Q C 2.272 178.299 176.000 0.045 0.000 0.980 145 Q CA 1.588 57.434 55.803 0.072 0.000 0.832 145 Q CB -0.210 28.572 28.738 0.073 0.000 0.897 145 Q HN 0.352 nan 8.270 nan 0.000 0.427 146 I N 0.284 120.882 120.570 0.046 0.000 2.179 146 I HA -0.216 3.954 4.170 -0.000 0.000 0.242 146 I C 2.035 178.133 176.117 -0.031 0.000 1.088 146 I CA 1.144 62.453 61.300 0.014 0.000 1.357 146 I CB -0.303 37.711 38.000 0.023 0.000 1.051 146 I HN -0.049 nan 8.210 nan 0.000 0.409 147 V N 0.002 119.874 119.914 -0.070 0.000 2.469 147 V HA -0.285 3.835 4.120 -0.000 0.000 0.251 147 V C 2.666 178.663 176.094 -0.162 0.000 1.064 147 V CA 2.031 64.197 62.300 -0.223 0.000 1.066 147 V CB -1.009 30.475 31.823 -0.564 0.000 0.667 147 V HN 0.634 nan 8.190 nan 0.000 0.461 148 S N 0.048 115.716 115.700 -0.054 0.000 2.325 148 S HA -0.209 4.261 4.470 -0.000 0.000 0.214 148 S C 2.087 176.679 174.600 -0.013 0.000 1.031 148 S CA 1.585 59.780 58.200 -0.007 0.000 0.972 148 S CB -0.330 62.893 63.200 0.038 0.000 0.908 148 S HN 0.617 nan 8.310 nan 0.000 0.453 149 E N 1.265 121.463 120.200 -0.004 0.000 2.187 149 E HA -0.192 4.158 4.350 -0.000 0.000 0.199 149 E C 2.158 178.749 176.600 -0.014 0.000 1.004 149 E CA 1.557 57.955 56.400 -0.004 0.000 0.813 149 E CB -0.298 29.403 29.700 0.002 0.000 0.736 149 E HN 0.535 nan 8.360 nan 0.000 0.468 150 R N -0.212 120.271 120.500 -0.028 0.000 2.061 150 R HA -0.063 4.277 4.340 -0.000 0.000 0.230 150 R C 2.649 178.930 176.300 -0.032 0.000 1.140 150 R CA 1.601 57.681 56.100 -0.033 0.000 0.940 150 R CB -0.618 29.651 30.300 -0.051 0.000 0.839 150 R HN 0.358 nan 8.270 nan 0.000 0.429 151 S N 0.970 116.644 115.700 -0.043 0.000 2.465 151 S HA -0.176 4.294 4.470 -0.000 0.000 0.241 151 S C 1.932 176.523 174.600 -0.014 0.000 1.000 151 S CA 1.024 59.205 58.200 -0.031 0.000 0.964 151 S CB -0.288 62.892 63.200 -0.034 0.000 0.763 151 S HN 0.287 nan 8.310 nan 0.000 0.512 152 R N 1.427 121.920 120.500 -0.011 0.000 2.066 152 R HA 0.059 4.399 4.340 -0.000 0.000 0.232 152 R C 2.102 178.399 176.300 -0.005 0.000 1.131 152 R CA 1.690 57.788 56.100 -0.004 0.000 0.955 152 R CB -0.475 29.824 30.300 -0.001 0.000 0.851 152 R HN 0.521 nan 8.270 nan 0.000 0.432 153 I N 1.259 121.825 120.570 -0.008 0.000 2.657 153 I HA -0.221 3.949 4.170 -0.000 0.000 0.261 153 I C 2.482 178.595 176.117 -0.007 0.000 1.212 153 I CA 0.876 62.172 61.300 -0.007 0.000 1.453 153 I CB -0.438 37.557 38.000 -0.009 0.000 1.092 153 I HN 0.287 nan 8.210 nan 0.000 0.452 154 A N 1.325 124.140 122.820 -0.008 0.000 1.858 154 A HA -0.003 4.317 4.320 -0.000 0.000 0.216 154 A C 1.909 179.490 177.584 -0.004 0.000 1.190 154 A CA 1.180 53.212 52.037 -0.007 0.000 0.617 154 A CB -0.846 18.149 19.000 -0.008 0.000 0.827 154 A HN 0.389 nan 8.150 nan 0.000 0.443 155 A N 0.000 122.819 122.820 -0.002 0.000 2.254 155 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 155 A CA 0.000 52.037 52.037 -0.000 0.000 0.836 155 A CB 0.000 19.000 19.000 0.001 0.000 0.831 155 A HN 0.000 nan 8.150 nan 0.000 0.486