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 3e1m_1_D DATA FIRST_RESID 1 DATA SEQUENCE MKGDTKVINY LNKLLGNELV AINQYFLHAR MFKNWGLKRL NDVEYHESID DATA SEQUENCE EMKHADRYIE RILFLEGLPN LQDLGKLNIG EDVEEMLRSD LALELDGAKN DATA SEQUENCE LREAIGYADS VHDYVSRDMM IEILRDEEGH IDWLETELDL IQKMGLQNYL DATA SEQUENCE QAQIREEG 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 0.000 176.095 176.300 -0.341 0.000 1.140 1 M CA 0.000 55.075 55.300 -0.375 0.000 0.988 1 M CB 0.000 32.345 32.600 -0.424 0.000 1.302 2 K N 2.616 122.910 120.400 -0.177 0.000 2.402 2 K HA 0.354 4.673 4.320 -0.000 0.000 0.285 2 K C 0.253 176.786 176.600 -0.111 0.000 1.054 2 K CA 0.429 56.640 56.287 -0.126 0.000 1.001 2 K CB 0.761 33.219 32.500 -0.071 0.000 0.946 2 K HN 0.804 nan 8.250 nan 0.000 0.473 3 G N 2.078 110.816 108.800 -0.103 0.000 2.537 3 G HA2 0.011 3.971 3.960 -0.000 0.000 0.297 3 G HA3 0.011 3.971 3.960 -0.000 0.000 0.297 3 G C -0.738 174.157 174.900 -0.009 0.000 1.310 3 G CA -0.453 44.615 45.100 -0.053 0.000 1.027 3 G HN 0.683 nan 8.290 nan 0.000 0.505 4 D N -0.897 119.520 120.400 0.027 0.000 2.308 4 D HA 0.112 4.752 4.640 -0.000 0.000 0.251 4 D C 1.374 177.715 176.300 0.070 0.000 1.127 4 D CA -0.173 53.863 54.000 0.060 0.000 0.876 4 D CB 1.246 42.104 40.800 0.098 0.000 1.176 4 D HN 0.167 nan 8.370 nan 0.000 0.446 5 T N 3.783 118.364 114.554 0.044 0.000 2.665 5 T HA -0.212 4.138 4.350 -0.000 0.000 0.268 5 T C 1.760 176.460 174.700 0.000 0.000 1.035 5 T CA 1.337 63.444 62.100 0.012 0.000 1.151 5 T CB -0.014 68.849 68.868 -0.009 0.000 0.862 5 T HN 0.490 nan 8.240 nan 0.000 0.438 6 K N 0.579 120.985 120.400 0.010 0.000 2.148 6 K HA -0.040 4.280 4.320 -0.000 0.000 0.204 6 K C 2.158 178.774 176.600 0.027 0.000 1.050 6 K CA 0.637 56.856 56.287 -0.112 0.000 0.942 6 K CB -0.201 32.124 32.500 -0.293 0.000 0.724 6 K HN 0.139 nan 8.250 nan 0.000 0.446 7 V N 1.498 121.560 119.914 0.247 0.000 2.295 7 V HA -0.274 3.846 4.120 -0.000 0.000 0.246 7 V C 2.181 178.378 176.094 0.172 0.000 1.049 7 V CA 1.822 64.300 62.300 0.296 0.000 1.024 7 V CB -0.345 31.622 31.823 0.241 0.000 0.648 7 V HN 0.328 nan 8.190 nan 0.000 0.447 8 I N 0.268 120.893 120.570 0.092 0.000 2.264 8 I HA -0.251 3.919 4.170 -0.000 0.000 0.248 8 I C 2.471 178.594 176.117 0.010 0.000 1.111 8 I CA 1.432 62.762 61.300 0.050 0.000 1.382 8 I CB -0.558 37.454 38.000 0.021 0.000 1.060 8 I HN 0.371 nan 8.210 nan 0.000 0.418 9 N N 0.252 118.927 118.700 -0.041 0.000 2.084 9 N HA -0.214 4.526 4.740 -0.000 0.000 0.190 9 N C 1.930 177.360 175.510 -0.133 0.000 1.030 9 N CA 1.629 54.603 53.050 -0.127 0.000 0.849 9 N CB -0.294 38.050 38.487 -0.238 0.000 1.012 9 N HN 0.292 nan 8.380 nan 0.000 0.423 10 Y N 1.123 121.367 120.300 -0.093 0.000 2.145 10 Y HA -0.117 4.433 4.550 -0.000 0.000 0.286 10 Y C 2.215 178.035 175.900 -0.133 0.000 1.145 10 Y CA 0.657 58.697 58.100 -0.099 0.000 1.148 10 Y CB -0.666 37.758 38.460 -0.060 0.000 0.981 10 Y HN -0.018 nan 8.280 nan 0.000 0.507 11 L N 0.336 121.605 121.223 0.077 0.000 2.043 11 L HA -0.279 4.061 4.340 -0.000 0.000 0.212 11 L C 2.103 178.858 176.870 -0.191 0.000 1.075 11 L CA 1.652 56.451 54.840 -0.068 0.000 0.752 11 L CB -1.284 40.823 42.059 0.081 0.000 0.891 11 L HN 0.280 nan 8.230 nan 0.000 0.432 12 N N -0.415 118.231 118.700 -0.090 0.000 2.142 12 N HA -0.209 4.531 4.740 -0.000 0.000 0.186 12 N C 1.901 177.338 175.510 -0.121 0.000 1.023 12 N CA 1.167 54.162 53.050 -0.092 0.000 0.852 12 N CB -0.028 38.424 38.487 -0.057 0.000 0.998 12 N HN 0.403 nan 8.380 nan 0.000 0.424 13 K N 1.105 121.439 120.400 -0.110 0.000 2.057 13 K HA -0.031 4.289 4.320 -0.000 0.000 0.207 13 K C 2.127 178.655 176.600 -0.120 0.000 1.049 13 K CA 0.767 57.000 56.287 -0.089 0.000 0.931 13 K CB -0.112 32.355 32.500 -0.056 0.000 0.714 13 K HN 0.059 nan 8.250 nan 0.000 0.440 14 L N 0.885 121.978 121.223 -0.216 0.000 2.017 14 L HA -0.189 4.151 4.340 -0.000 0.000 0.208 14 L C 2.528 179.151 176.870 -0.411 0.000 1.073 14 L CA 0.649 55.278 54.840 -0.352 0.000 0.745 14 L CB -0.614 41.085 42.059 -0.600 0.000 0.894 14 L HN 0.283 nan 8.230 nan 0.000 0.432 15 L N 0.561 121.470 121.223 -0.522 0.000 2.043 15 L HA -0.140 4.200 4.340 -0.000 0.000 0.212 15 L C 2.318 179.166 176.870 -0.037 0.000 1.075 15 L CA 2.248 56.987 54.840 -0.168 0.000 0.752 15 L CB -1.216 40.798 42.059 -0.075 0.000 0.891 15 L HN 0.158 nan 8.230 nan 0.000 0.432 16 G N -0.745 108.016 108.800 -0.065 0.000 2.418 16 G HA2 -0.315 3.645 3.960 -0.000 0.000 0.217 16 G HA3 -0.315 3.645 3.960 -0.000 0.000 0.217 16 G C 1.438 176.337 174.900 -0.003 0.000 1.158 16 G CA 0.839 45.923 45.100 -0.028 0.000 0.771 16 G HN 0.492 nan 8.290 nan 0.000 0.545 17 N N 0.830 119.529 118.700 -0.003 0.000 2.120 17 N HA -0.076 4.664 4.740 -0.000 0.000 0.188 17 N C 2.138 177.696 175.510 0.080 0.000 1.024 17 N CA 1.068 54.138 53.050 0.035 0.000 0.852 17 N CB -0.265 38.249 38.487 0.045 0.000 1.003 17 N HN 0.257 nan 8.380 nan 0.000 0.424 18 E N 1.274 121.544 120.200 0.117 0.000 2.077 18 E HA -0.113 4.237 4.350 -0.000 0.000 0.193 18 E C 2.031 178.704 176.600 0.122 0.000 0.989 18 E CA 0.608 57.118 56.400 0.183 0.000 0.800 18 E CB -0.368 29.495 29.700 0.272 0.000 0.746 18 E HN 0.477 nan 8.360 nan 0.000 0.452 19 L N -0.541 120.729 121.223 0.078 0.000 2.492 19 L HA 0.131 4.471 4.340 -0.000 0.000 0.223 19 L C 2.314 179.199 176.870 0.025 0.000 1.132 19 L CA 0.716 55.584 54.840 0.047 0.000 0.850 19 L CB -0.943 41.133 42.059 0.030 0.000 0.966 19 L HN -0.049 nan 8.230 nan 0.000 0.454 20 V N 1.180 121.106 119.914 0.021 0.000 2.379 20 V HA -0.108 4.012 4.120 -0.000 0.000 0.245 20 V C 2.858 178.947 176.094 -0.008 0.000 1.044 20 V CA 1.739 64.037 62.300 -0.004 0.000 1.036 20 V CB -0.488 31.326 31.823 -0.016 0.000 0.664 20 V HN 0.433 nan 8.190 nan 0.000 0.453 21 A N 0.500 123.339 122.820 0.031 0.000 1.908 21 A HA -0.165 4.155 4.320 -0.000 0.000 0.218 21 A C 2.202 179.877 177.584 0.152 0.000 1.181 21 A CA 2.349 54.418 52.037 0.052 0.000 0.627 21 A CB -0.794 18.317 19.000 0.186 0.000 0.818 21 A HN 0.647 nan 8.150 nan 0.000 0.445 22 I N -0.072 120.579 120.570 0.135 0.000 2.151 22 I HA -0.350 3.820 4.170 -0.000 0.000 0.243 22 I C 2.312 178.498 176.117 0.115 0.000 1.080 22 I CA 1.960 63.330 61.300 0.116 0.000 1.339 22 I CB -0.596 37.426 38.000 0.036 0.000 1.039 22 I HN 0.487 nan 8.210 nan 0.000 0.409 23 N N -0.099 118.628 118.700 0.045 0.000 2.171 23 N HA -0.226 4.514 4.740 -0.000 0.000 0.184 23 N C 1.901 177.414 175.510 0.005 0.000 1.021 23 N CA 0.731 53.798 53.050 0.029 0.000 0.854 23 N CB -0.063 38.413 38.487 -0.019 0.000 0.994 23 N HN 0.411 nan 8.380 nan 0.000 0.426 24 Q N 0.127 119.871 119.800 -0.094 0.000 2.079 24 Q HA -0.157 4.183 4.340 -0.000 0.000 0.200 24 Q C 1.399 177.209 176.000 -0.317 0.000 0.974 24 Q CA 1.267 56.885 55.803 -0.309 0.000 0.840 24 Q CB -0.022 28.498 28.738 -0.364 0.000 0.898 24 Q HN 0.372 nan 8.270 nan 0.000 0.430 25 Y N -0.556 119.693 120.300 -0.084 0.000 2.242 25 Y HA -0.174 4.376 4.550 -0.000 0.000 0.291 25 Y C 1.854 177.779 175.900 0.042 0.000 1.137 25 Y CA 1.161 59.266 58.100 0.008 0.000 1.181 25 Y CB -0.402 38.062 38.460 0.008 0.000 0.989 25 Y HN 0.230 nan 8.280 nan 0.000 0.527 26 F N -0.639 119.374 119.950 0.105 0.000 2.113 26 F HA -0.189 4.338 4.527 -0.000 0.000 0.297 26 F C 2.341 178.161 175.800 0.033 0.000 1.103 26 F CA 1.134 59.180 58.000 0.076 0.000 1.248 26 F CB -0.479 38.544 39.000 0.039 0.000 0.999 26 F HN -0.036 nan 8.300 nan 0.000 0.475 27 L N -0.428 120.880 121.223 0.141 0.000 1.994 27 L HA -0.310 4.030 4.340 -0.000 0.000 0.208 27 L C 2.448 179.256 176.870 -0.103 0.000 1.071 27 L CA 2.037 56.876 54.840 -0.000 0.000 0.745 27 L CB -0.810 41.220 42.059 -0.048 0.000 0.892 27 L HN 0.265 nan 8.230 nan 0.000 0.431 28 H N -0.906 118.062 119.070 -0.171 0.000 2.319 28 H HA -0.223 4.333 4.556 -0.000 0.000 0.297 28 H C 2.261 177.292 175.328 -0.495 0.000 1.097 28 H CA 1.004 56.818 56.048 -0.390 0.000 1.285 28 H CB 0.015 29.660 29.762 -0.195 0.000 1.368 28 H HN 0.550 nan 8.280 nan 0.000 0.495 29 A N 1.284 124.085 122.820 -0.031 0.000 1.883 29 A HA -0.194 4.126 4.320 -0.000 0.000 0.217 29 A C 2.238 179.755 177.584 -0.113 0.000 1.186 29 A CA 1.519 53.572 52.037 0.028 0.000 0.624 29 A CB -0.206 18.763 19.000 -0.051 0.000 0.822 29 A HN 0.286 nan 8.150 nan 0.000 0.444 30 R N -1.203 119.142 120.500 -0.258 0.000 2.240 30 R HA 0.173 4.513 4.340 -0.000 0.000 0.203 30 R C 1.954 178.080 176.300 -0.289 0.000 1.011 30 R CA 0.727 56.681 56.100 -0.243 0.000 1.007 30 R CB -0.458 29.708 30.300 -0.224 0.000 0.911 30 R HN 0.619 nan 8.270 nan 0.000 0.468 31 M N -0.430 118.909 119.600 -0.435 0.000 2.123 31 M HA -0.044 4.436 4.480 -0.000 0.000 0.263 31 M C 1.810 177.619 176.300 -0.818 0.000 1.069 31 M CA 1.808 56.645 55.300 -0.772 0.000 1.133 31 M CB -0.318 31.738 32.600 -0.906 0.000 1.356 31 M HN 0.010 nan 8.290 nan 0.000 0.415 32 F N 0.549 120.291 119.950 -0.345 0.000 2.126 32 F HA -0.302 4.225 4.527 -0.000 0.000 0.299 32 F C 2.576 178.352 175.800 -0.040 0.000 1.096 32 F CA 1.255 59.218 58.000 -0.060 0.000 1.255 32 F CB -0.421 38.616 39.000 0.061 0.000 0.997 32 F HN 0.137 nan 8.300 nan 0.000 0.479 33 K N 1.020 121.470 120.400 0.082 0.000 2.057 33 K HA -0.237 4.083 4.320 -0.000 0.000 0.207 33 K C 1.980 178.584 176.600 0.008 0.000 1.049 33 K CA 1.671 57.974 56.287 0.027 0.000 0.931 33 K CB -0.435 32.036 32.500 -0.048 0.000 0.714 33 K HN 0.123 nan 8.250 nan 0.000 0.440 34 N N -0.086 118.560 118.700 -0.090 0.000 2.069 34 N HA -0.180 4.560 4.740 -0.000 0.000 0.191 34 N C 1.132 176.698 175.510 0.092 0.000 1.031 34 N CA 1.412 54.419 53.050 -0.072 0.000 0.852 34 N CB -0.148 38.213 38.487 -0.209 0.000 1.018 34 N HN 0.390 nan 8.380 nan 0.000 0.423 35 W N 0.468 121.815 121.300 0.078 0.000 2.961 35 W HA 0.193 4.853 4.660 -0.000 0.000 0.240 35 W C 1.546 178.105 176.519 0.067 0.000 1.305 35 W CA 1.024 58.419 57.345 0.082 0.000 1.465 35 W CB -1.186 28.349 29.460 0.126 0.000 1.135 35 W HN 0.368 nan 8.180 nan 0.000 0.688 36 G N -0.098 108.851 108.800 0.249 0.000 2.159 36 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.256 36 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.256 36 G C 0.026 175.002 174.900 0.128 0.000 0.977 36 G CA -0.202 44.987 45.100 0.147 0.000 0.652 36 G HN 0.043 nan 8.290 nan 0.000 0.531 37 L N 0.881 122.215 121.223 0.184 0.000 2.437 37 L HA 0.398 4.738 4.340 -0.000 0.000 0.243 37 L C 1.774 178.681 176.870 0.061 0.000 1.346 37 L CA 0.349 55.254 54.840 0.107 0.000 1.233 37 L CB 0.152 42.301 42.059 0.150 0.000 1.436 37 L HN 0.234 nan 8.230 nan 0.000 0.416 38 K N 0.258 120.681 120.400 0.037 0.000 2.127 38 K HA -0.193 4.127 4.320 -0.000 0.000 0.208 38 K C 2.224 178.825 176.600 0.002 0.000 1.047 38 K CA 1.359 57.656 56.287 0.017 0.000 0.927 38 K CB 0.045 32.545 32.500 0.000 0.000 0.716 38 K HN 0.258 nan 8.250 nan 0.000 0.450 39 R N -0.131 120.358 120.500 -0.019 0.000 2.119 39 R HA -0.033 4.307 4.340 -0.000 0.000 0.222 39 R C 1.708 178.005 176.300 -0.004 0.000 1.088 39 R CA 0.815 56.901 56.100 -0.022 0.000 0.984 39 R CB -0.114 30.161 30.300 -0.043 0.000 0.884 39 R HN 0.155 nan 8.270 nan 0.000 0.447 40 L N 1.291 122.487 121.223 -0.045 0.000 2.179 40 L HA -0.068 4.272 4.340 -0.000 0.000 0.208 40 L C 2.028 178.962 176.870 0.107 0.000 1.096 40 L CA 1.556 56.348 54.840 -0.080 0.000 0.779 40 L CB -1.148 40.540 42.059 -0.618 0.000 0.922 40 L HN 0.224 nan 8.230 nan 0.000 0.443 41 N N -0.367 118.423 118.700 0.149 0.000 2.084 41 N HA -0.209 4.531 4.740 -0.000 0.000 0.190 41 N C 1.479 177.045 175.510 0.094 0.000 1.030 41 N CA 1.689 54.842 53.050 0.171 0.000 0.849 41 N CB -0.026 38.514 38.487 0.088 0.000 1.012 41 N HN 0.199 nan 8.380 nan 0.000 0.423 42 D N -0.303 120.118 120.400 0.036 0.000 2.104 42 D HA -0.128 4.511 4.640 -0.000 0.000 0.194 42 D C 2.008 178.328 176.300 0.033 0.000 0.994 42 D CA 0.956 54.973 54.000 0.028 0.000 0.830 42 D CB -0.525 40.266 40.800 -0.014 0.000 0.959 42 D HN 0.160 nan 8.370 nan 0.000 0.452 43 V N 0.369 120.252 119.914 -0.052 0.000 2.379 43 V HA -0.184 3.936 4.120 -0.000 0.000 0.245 43 V C 2.376 178.325 176.094 -0.242 0.000 1.044 43 V CA 1.592 63.744 62.300 -0.246 0.000 1.036 43 V CB -0.222 31.299 31.823 -0.504 0.000 0.664 43 V HN 0.081 nan 8.190 nan 0.000 0.453 44 E N -0.802 119.360 120.200 -0.063 0.000 2.107 44 E HA -0.237 4.113 4.350 -0.000 0.000 0.191 44 E C 2.032 178.618 176.600 -0.023 0.000 0.982 44 E CA 1.296 57.713 56.400 0.029 0.000 0.809 44 E CB -0.366 29.571 29.700 0.395 0.000 0.756 44 E HN 0.672 nan 8.360 nan 0.000 0.459 45 Y N 0.135 120.386 120.300 -0.082 0.000 2.128 45 Y HA -0.291 4.259 4.550 -0.000 0.000 0.284 45 Y C 2.293 178.137 175.900 -0.093 0.000 1.154 45 Y CA 2.522 60.558 58.100 -0.108 0.000 1.149 45 Y CB -0.682 37.712 38.460 -0.109 0.000 0.976 45 Y HN 0.325 nan 8.280 nan 0.000 0.505 46 H N -0.202 118.768 119.070 -0.166 0.000 2.421 46 H HA -0.113 4.443 4.556 -0.000 0.000 0.298 46 H C 1.873 176.961 175.328 -0.399 0.000 1.087 46 H CA 2.198 58.088 56.048 -0.264 0.000 1.330 46 H CB -0.097 29.561 29.762 -0.172 0.000 1.388 46 H HN 0.528 nan 8.280 nan 0.000 0.526 47 E N -0.484 119.379 120.200 -0.562 0.000 2.152 47 E HA -0.129 4.221 4.350 -0.000 0.000 0.192 47 E C 2.326 178.435 176.600 -0.819 0.000 0.983 47 E CA 0.694 56.559 56.400 -0.892 0.000 0.818 47 E CB -0.036 28.901 29.700 -1.271 0.000 0.758 47 E HN 0.369 nan 8.360 nan 0.000 0.467 48 S N 0.754 116.113 115.700 -0.567 0.000 2.365 48 S HA -0.159 4.311 4.470 -0.000 0.000 0.225 48 S C 1.949 176.363 174.600 -0.309 0.000 1.039 48 S CA 0.892 58.937 58.200 -0.260 0.000 1.033 48 S CB -0.063 63.123 63.200 -0.024 0.000 0.887 48 S HN 0.130 nan 8.310 nan 0.000 0.447 49 I N 1.913 122.203 120.570 -0.467 0.000 2.226 49 I HA -0.127 4.042 4.170 -0.000 0.000 0.245 49 I C 2.083 177.966 176.117 -0.391 0.000 1.100 49 I CA 1.369 62.424 61.300 -0.408 0.000 1.374 49 I CB -1.752 35.983 38.000 -0.441 0.000 1.057 49 I HN 0.245 nan 8.210 nan 0.000 0.413 50 D N 0.770 120.859 120.400 -0.519 0.000 2.116 50 D HA -0.193 4.447 4.640 -0.000 0.000 0.193 50 D C 2.126 178.095 176.300 -0.552 0.000 0.998 50 D CA 1.150 54.845 54.000 -0.509 0.000 0.836 50 D CB -0.061 40.492 40.800 -0.412 0.000 0.951 50 D HN 0.176 nan 8.370 nan 0.000 0.449 51 E N -0.274 119.718 120.200 -0.347 0.000 2.118 51 E HA -0.127 4.223 4.350 -0.000 0.000 0.195 51 E C 2.177 178.737 176.600 -0.067 0.000 0.992 51 E CA 0.600 56.929 56.400 -0.118 0.000 0.804 51 E CB -0.279 29.444 29.700 0.039 0.000 0.741 51 E HN 0.426 nan 8.360 nan 0.000 0.458 52 M N 0.168 119.694 119.600 -0.123 0.000 2.117 52 M HA -0.151 4.329 4.480 -0.000 0.000 0.262 52 M C 1.988 178.247 176.300 -0.069 0.000 1.065 52 M CA 1.388 56.642 55.300 -0.077 0.000 1.114 52 M CB -0.163 32.373 32.600 -0.108 0.000 1.361 52 M HN -0.034 nan 8.290 nan 0.000 0.408 53 K N -0.582 119.732 120.400 -0.143 0.000 2.097 53 K HA -0.171 4.149 4.320 -0.000 0.000 0.206 53 K C 1.687 178.275 176.600 -0.021 0.000 1.049 53 K CA 1.530 57.753 56.287 -0.106 0.000 0.933 53 K CB -0.532 31.876 32.500 -0.154 0.000 0.717 53 K HN 0.587 nan 8.250 nan 0.000 0.442 54 H N 0.410 119.443 119.070 -0.061 0.000 2.293 54 H HA -0.109 4.447 4.556 -0.000 0.000 0.300 54 H C 2.315 177.592 175.328 -0.084 0.000 1.082 54 H CA 0.822 56.803 56.048 -0.111 0.000 1.308 54 H CB -0.025 29.739 29.762 0.003 0.000 1.375 54 H HN 0.287 nan 8.280 nan 0.000 0.495 55 A N 1.059 124.002 122.820 0.205 0.000 1.883 55 A HA -0.277 4.043 4.320 -0.000 0.000 0.217 55 A C 2.060 179.727 177.584 0.138 0.000 1.186 55 A CA 2.070 54.242 52.037 0.226 0.000 0.624 55 A CB -0.585 18.503 19.000 0.147 0.000 0.822 55 A HN 0.420 nan 8.150 nan 0.000 0.444 56 D N -0.657 119.778 120.400 0.059 0.000 2.116 56 D HA -0.176 4.464 4.640 -0.000 0.000 0.193 56 D C 2.170 178.482 176.300 0.019 0.000 0.998 56 D CA 1.512 55.531 54.000 0.031 0.000 0.836 56 D CB -0.228 40.572 40.800 0.001 0.000 0.951 56 D HN 0.469 nan 8.370 nan 0.000 0.449 57 R N -1.220 119.256 120.500 -0.039 0.000 2.083 57 R HA -0.169 4.171 4.340 -0.000 0.000 0.237 57 R C 2.513 178.776 176.300 -0.062 0.000 1.137 57 R CA 1.387 57.426 56.100 -0.101 0.000 0.951 57 R CB -0.492 29.687 30.300 -0.201 0.000 0.851 57 R HN 0.322 nan 8.270 nan 0.000 0.434 58 Y N 0.815 121.151 120.300 0.060 0.000 2.128 58 Y HA -0.212 4.338 4.550 -0.000 0.000 0.284 58 Y C 2.201 178.136 175.900 0.059 0.000 1.154 58 Y CA 1.112 59.247 58.100 0.058 0.000 1.149 58 Y CB -0.545 37.949 38.460 0.056 0.000 0.976 58 Y HN 0.018 nan 8.280 nan 0.000 0.505 59 I N -0.097 120.598 120.570 0.209 0.000 2.163 59 I HA -0.300 3.870 4.170 -0.000 0.000 0.243 59 I C 2.232 178.418 176.117 0.115 0.000 1.085 59 I CA 1.653 63.034 61.300 0.134 0.000 1.347 59 I CB -0.401 37.655 38.000 0.094 0.000 1.044 59 I HN 0.283 nan 8.210 nan 0.000 0.408 60 E N 0.116 120.374 120.200 0.097 0.000 2.150 60 E HA -0.242 4.108 4.350 -0.000 0.000 0.193 60 E C 2.202 178.887 176.600 0.142 0.000 0.985 60 E CA 0.775 57.230 56.400 0.091 0.000 0.814 60 E CB -0.033 29.696 29.700 0.048 0.000 0.752 60 E HN 0.254 nan 8.360 nan 0.000 0.466 61 R N 1.318 121.909 120.500 0.152 0.000 2.062 61 R HA -0.037 4.303 4.340 -0.000 0.000 0.229 61 R C 2.104 178.535 176.300 0.219 0.000 1.128 61 R CA 1.025 57.251 56.100 0.211 0.000 0.960 61 R CB -0.469 29.940 30.300 0.182 0.000 0.855 61 R HN 0.094 nan 8.270 nan 0.000 0.432 62 I N 0.308 120.980 120.570 0.170 0.000 2.151 62 I HA -0.296 3.874 4.170 -0.000 0.000 0.243 62 I C 1.727 177.898 176.117 0.090 0.000 1.080 62 I CA 0.916 62.286 61.300 0.117 0.000 1.339 62 I CB -0.337 37.721 38.000 0.098 0.000 1.039 62 I HN 0.183 nan 8.210 nan 0.000 0.409 63 L N -0.038 121.250 121.223 0.109 0.000 2.046 63 L HA -0.218 4.122 4.340 -0.000 0.000 0.208 63 L C 2.314 179.253 176.870 0.115 0.000 1.077 63 L CA 1.810 56.705 54.840 0.092 0.000 0.747 63 L CB -1.271 40.845 42.059 0.096 0.000 0.896 63 L HN 0.221 nan 8.230 nan 0.000 0.432 64 F N -0.063 119.907 119.950 0.033 0.000 2.186 64 F HA -0.159 4.368 4.527 -0.000 0.000 0.299 64 F C 2.008 177.826 175.800 0.030 0.000 1.090 64 F CA 1.351 59.368 58.000 0.029 0.000 1.307 64 F CB -0.302 38.715 39.000 0.029 0.000 1.019 64 F HN -0.011 nan 8.300 nan 0.000 0.489 65 L N 0.459 121.566 121.223 -0.193 0.000 2.610 65 L HA -0.008 4.331 4.340 -0.000 0.000 0.232 65 L C 0.419 177.183 176.870 -0.178 0.000 1.149 65 L CA 0.826 55.502 54.840 -0.273 0.000 0.872 65 L CB -0.847 41.169 42.059 -0.070 0.000 0.992 65 L HN 0.244 nan 8.230 nan 0.000 0.447 66 E N -0.960 119.167 120.200 -0.122 0.000 2.759 66 E HA -0.151 4.199 4.350 -0.000 0.000 0.280 66 E C 0.606 177.184 176.600 -0.037 0.000 1.009 66 E CA 0.240 56.596 56.400 -0.073 0.000 0.849 66 E CB -1.682 27.961 29.700 -0.096 0.000 1.415 66 E HN 0.612 nan 8.360 nan 0.000 0.412 67 G N -0.129 108.661 108.800 -0.016 0.000 2.552 67 G HA2 0.611 4.571 3.960 -0.000 0.000 0.318 67 G HA3 0.611 4.571 3.960 -0.000 0.000 0.318 67 G C -0.708 174.194 174.900 0.004 0.000 1.240 67 G CA -0.791 44.305 45.100 -0.006 0.000 1.002 67 G HN -0.019 nan 8.290 nan 0.000 0.493 68 L N 1.646 122.869 121.223 0.001 0.000 2.264 68 L HA 0.387 4.727 4.340 -0.000 0.000 0.287 68 L C -2.034 174.840 176.870 0.008 0.000 1.039 68 L CA -2.403 52.439 54.840 0.004 0.000 0.829 68 L CB 0.921 42.978 42.059 -0.004 0.000 1.211 68 L HN 0.214 nan 8.230 nan 0.000 0.427 69 P HA 0.092 nan 4.420 nan 0.000 0.268 69 P C -0.409 176.897 177.300 0.009 0.000 1.204 69 P CA -0.083 63.031 63.100 0.023 0.000 0.768 69 P CB 0.496 32.220 31.700 0.041 0.000 0.842 70 N N 3.226 121.927 118.700 0.000 0.000 2.511 70 N HA 0.177 4.917 4.740 -0.000 0.000 0.249 70 N C -0.443 175.064 175.510 -0.005 0.000 0.971 70 N CA -0.278 52.767 53.050 -0.008 0.000 0.938 70 N CB 0.078 38.553 38.487 -0.019 0.000 1.131 70 N HN 0.099 nan 8.380 nan 0.000 0.505 71 L N 2.388 123.610 121.223 -0.002 0.000 2.728 71 L HA 0.314 4.654 4.340 -0.000 0.000 0.238 71 L C 1.967 178.832 176.870 -0.008 0.000 1.143 71 L CA 0.084 54.923 54.840 -0.002 0.000 0.937 71 L CB 0.155 42.216 42.059 0.003 0.000 1.225 71 L HN 0.485 nan 8.230 nan 0.000 0.507 72 Q N 0.181 119.974 119.800 -0.011 0.000 2.062 72 Q HA 0.010 4.350 4.340 -0.000 0.000 0.196 72 Q C -0.025 175.966 176.000 -0.015 0.000 0.967 72 Q CA 1.066 56.861 55.803 -0.013 0.000 0.832 72 Q CB 0.218 28.948 28.738 -0.014 0.000 0.899 72 Q HN 0.398 nan 8.270 nan 0.000 0.442 73 D N 0.659 121.048 120.400 -0.017 0.000 2.264 73 D HA 0.260 4.900 4.640 -0.000 0.000 0.250 73 D C -0.524 175.766 176.300 -0.017 0.000 1.113 73 D CA -0.250 53.739 54.000 -0.019 0.000 0.871 73 D CB 1.339 42.125 40.800 -0.023 0.000 1.167 73 D HN -0.033 nan 8.370 nan 0.000 0.447 74 L N 1.957 123.170 121.223 -0.017 0.000 2.356 74 L HA 0.491 4.831 4.340 -0.000 0.000 0.277 74 L C 0.615 177.475 176.870 -0.017 0.000 0.996 74 L CA -0.375 54.455 54.840 -0.016 0.000 0.822 74 L CB 1.757 43.806 42.059 -0.017 0.000 1.256 74 L HN 0.423 nan 8.230 nan 0.000 0.413 75 G N 2.739 111.529 108.800 -0.016 0.000 2.683 75 G HA2 0.062 4.022 3.960 -0.000 0.000 0.260 75 G HA3 0.062 4.022 3.960 -0.000 0.000 0.260 75 G C -0.388 174.502 174.900 -0.017 0.000 1.238 75 G CA -0.593 44.497 45.100 -0.016 0.000 0.934 75 G HN 0.607 nan 8.290 nan 0.000 0.534 76 K N -0.049 120.342 120.400 -0.015 0.000 2.412 76 K HA 0.086 4.406 4.320 -0.000 0.000 0.284 76 K C -0.422 176.164 176.600 -0.023 0.000 1.046 76 K CA -0.423 55.855 56.287 -0.016 0.000 0.999 76 K CB 0.363 32.857 32.500 -0.010 0.000 0.941 76 K HN 0.049 nan 8.250 nan 0.000 0.474 77 L N 3.987 125.192 121.223 -0.031 0.000 2.367 77 L HA 0.095 4.435 4.340 -0.000 0.000 0.275 77 L C 0.319 177.169 176.870 -0.032 0.000 1.129 77 L CA 0.296 55.106 54.840 -0.049 0.000 0.839 77 L CB 0.433 42.458 42.059 -0.058 0.000 1.133 77 L HN 0.504 nan 8.230 nan 0.000 0.453 78 N N 3.872 122.554 118.700 -0.030 0.000 2.564 78 N HA 0.343 5.083 4.740 -0.000 0.000 0.248 78 N C -1.145 174.391 175.510 0.043 0.000 0.986 78 N CA -0.346 52.709 53.050 0.008 0.000 0.921 78 N CB 0.483 38.981 38.487 0.019 0.000 1.136 78 N HN 0.329 nan 8.380 nan 0.000 0.509 79 I N 1.916 122.522 120.570 0.060 0.000 2.353 79 I HA 0.484 4.654 4.170 -0.000 0.000 0.293 79 I C 1.259 177.495 176.117 0.197 0.000 0.992 79 I CA -0.304 61.090 61.300 0.156 0.000 1.268 79 I CB 1.595 39.627 38.000 0.055 0.000 1.387 79 I HN 0.544 nan 8.210 nan 0.000 0.478 80 G N 3.792 112.752 108.800 0.267 0.000 2.557 80 G HA2 0.349 4.309 3.960 -0.000 0.000 0.292 80 G HA3 0.349 4.309 3.960 -0.000 0.000 0.292 80 G C 0.282 175.255 174.900 0.122 0.000 1.237 80 G CA -0.210 44.960 45.100 0.116 0.000 0.978 80 G HN 0.688 nan 8.290 nan 0.000 0.498 81 E N -1.269 119.004 120.200 0.121 0.000 2.447 81 E HA 0.136 4.486 4.350 -0.000 0.000 0.204 81 E C -0.461 176.275 176.600 0.227 0.000 0.977 81 E CA 0.307 56.809 56.400 0.170 0.000 0.950 81 E CB 0.542 30.309 29.700 0.113 0.000 0.975 81 E HN 0.716 nan 8.360 nan 0.000 0.496 82 D N -2.225 118.271 120.400 0.160 0.000 2.581 82 D HA 0.164 4.804 4.640 -0.000 0.000 0.232 82 D C 0.841 177.254 176.300 0.189 0.000 1.143 82 D CA -0.801 53.267 54.000 0.113 0.000 0.881 82 D CB 1.418 42.215 40.800 -0.005 0.000 1.500 82 D HN -0.290 nan 8.370 nan 0.000 0.458 83 V N 0.276 120.344 119.914 0.257 0.000 2.233 83 V HA -0.344 3.776 4.120 -0.000 0.000 0.252 83 V C 2.324 178.520 176.094 0.171 0.000 1.063 83 V CA 2.505 65.025 62.300 0.367 0.000 1.032 83 V CB -0.817 31.185 31.823 0.299 0.000 0.645 83 V HN 0.785 nan 8.190 nan 0.000 0.446 84 E N -0.291 119.936 120.200 0.046 0.000 2.023 84 E HA -0.308 4.042 4.350 -0.000 0.000 0.196 84 E C 2.366 178.972 176.600 0.009 0.000 1.003 84 E CA 1.774 58.161 56.400 -0.021 0.000 0.809 84 E CB -0.200 29.463 29.700 -0.062 0.000 0.755 84 E HN 0.715 nan 8.360 nan 0.000 0.449 85 E N 0.042 120.255 120.200 0.021 0.000 2.130 85 E HA -0.247 4.103 4.350 -0.000 0.000 0.196 85 E C 2.281 178.896 176.600 0.025 0.000 0.998 85 E CA 2.070 58.486 56.400 0.026 0.000 0.806 85 E CB -0.128 29.594 29.700 0.036 0.000 0.738 85 E HN 0.407 nan 8.360 nan 0.000 0.459 86 M N -0.744 118.853 119.600 -0.005 0.000 2.156 86 M HA -0.088 4.392 4.480 -0.000 0.000 0.264 86 M C 1.979 178.253 176.300 -0.043 0.000 1.067 86 M CA 0.927 56.119 55.300 -0.179 0.000 1.131 86 M CB -0.392 31.784 32.600 -0.707 0.000 1.368 86 M HN 0.057 nan 8.290 nan 0.000 0.416 87 L N 1.007 122.275 121.223 0.075 0.000 2.046 87 L HA -0.061 4.279 4.340 -0.000 0.000 0.208 87 L C 2.793 179.715 176.870 0.087 0.000 1.077 87 L CA 1.813 56.731 54.840 0.129 0.000 0.747 87 L CB -1.315 40.786 42.059 0.069 0.000 0.896 87 L HN 0.384 nan 8.230 nan 0.000 0.432 88 R N -1.417 119.109 120.500 0.044 0.000 2.120 88 R HA -0.142 4.198 4.340 -0.000 0.000 0.234 88 R C 2.585 178.917 176.300 0.053 0.000 1.123 88 R CA 1.352 57.473 56.100 0.034 0.000 0.975 88 R CB -0.140 30.168 30.300 0.013 0.000 0.866 88 R HN 0.303 nan 8.270 nan 0.000 0.446 89 S N 0.355 116.098 115.700 0.071 0.000 2.368 89 S HA -0.129 4.341 4.470 -0.000 0.000 0.224 89 S C 1.234 175.873 174.600 0.065 0.000 1.029 89 S CA 1.437 59.684 58.200 0.079 0.000 0.988 89 S CB -0.138 63.137 63.200 0.125 0.000 0.838 89 S HN 0.304 nan 8.310 nan 0.000 0.462 90 D N 1.225 121.677 120.400 0.087 0.000 2.117 90 D HA -0.088 4.552 4.640 -0.000 0.000 0.197 90 D C 1.929 178.269 176.300 0.067 0.000 0.987 90 D CA 0.909 54.910 54.000 0.002 0.000 0.829 90 D CB -0.571 40.263 40.800 0.056 0.000 0.961 90 D HN 0.366 nan 8.370 nan 0.000 0.460 91 L N 1.208 122.498 121.223 0.110 0.000 2.012 91 L HA -0.114 4.226 4.340 -0.000 0.000 0.210 91 L C 2.157 179.076 176.870 0.083 0.000 1.073 91 L CA 2.012 56.920 54.840 0.113 0.000 0.748 91 L CB -0.871 41.241 42.059 0.088 0.000 0.891 91 L HN -0.020 nan 8.230 nan 0.000 0.431 92 A N -0.884 121.970 122.820 0.058 0.000 1.972 92 A HA -0.189 4.130 4.320 -0.000 0.000 0.219 92 A C 2.245 179.856 177.584 0.045 0.000 1.169 92 A CA 1.900 53.965 52.037 0.046 0.000 0.635 92 A CB -0.924 18.096 19.000 0.034 0.000 0.810 92 A HN 0.519 nan 8.150 nan 0.000 0.446 93 L N -0.436 120.809 121.223 0.038 0.000 2.072 93 L HA -0.068 4.272 4.340 -0.000 0.000 0.205 93 L C 2.235 179.146 176.870 0.068 0.000 1.079 93 L CA 1.911 56.768 54.840 0.028 0.000 0.752 93 L CB -0.456 41.590 42.059 -0.022 0.000 0.906 93 L HN 0.332 nan 8.230 nan 0.000 0.436 94 E N -0.317 119.947 120.200 0.106 0.000 2.051 94 E HA -0.212 4.138 4.350 -0.000 0.000 0.192 94 E C 2.212 178.888 176.600 0.127 0.000 0.991 94 E CA 1.175 57.676 56.400 0.168 0.000 0.799 94 E CB -0.432 29.411 29.700 0.238 0.000 0.748 94 E HN 0.311 nan 8.360 nan 0.000 0.449 95 L N 1.840 123.123 121.223 0.100 0.000 2.042 95 L HA -0.188 4.152 4.340 -0.000 0.000 0.210 95 L C 1.929 178.836 176.870 0.062 0.000 1.076 95 L CA 1.692 56.578 54.840 0.076 0.000 0.749 95 L CB -0.971 41.125 42.059 0.062 0.000 0.893 95 L HN 0.026 nan 8.230 nan 0.000 0.432 96 D N -0.855 119.579 120.400 0.056 0.000 2.117 96 D HA -0.120 4.520 4.640 -0.000 0.000 0.197 96 D C 2.142 178.473 176.300 0.052 0.000 0.987 96 D CA 1.370 55.398 54.000 0.046 0.000 0.829 96 D CB -0.304 40.518 40.800 0.036 0.000 0.961 96 D HN 0.374 nan 8.370 nan 0.000 0.460 97 G N 0.679 109.519 108.800 0.067 0.000 2.422 97 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.218 97 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.218 97 G C 1.702 176.643 174.900 0.069 0.000 1.146 97 G CA 1.213 46.358 45.100 0.076 0.000 0.769 97 G HN 0.391 nan 8.290 nan 0.000 0.547 98 A N 0.812 123.675 122.820 0.072 0.000 1.902 98 A HA 0.015 4.335 4.320 -0.000 0.000 0.217 98 A C 2.285 179.891 177.584 0.037 0.000 1.181 98 A CA 1.931 54.001 52.037 0.055 0.000 0.623 98 A CB -0.359 18.677 19.000 0.060 0.000 0.818 98 A HN 0.373 nan 8.150 nan 0.000 0.443 99 K N -0.102 120.321 120.400 0.038 0.000 2.020 99 K HA -0.221 4.099 4.320 -0.000 0.000 0.212 99 K C 1.830 178.446 176.600 0.026 0.000 1.050 99 K CA 2.005 58.311 56.287 0.030 0.000 0.929 99 K CB -0.422 32.098 32.500 0.033 0.000 0.714 99 K HN 0.653 nan 8.250 nan 0.000 0.443 100 N N 0.711 119.431 118.700 0.034 0.000 2.166 100 N HA -0.143 4.597 4.740 -0.000 0.000 0.186 100 N C 1.919 177.427 175.510 -0.003 0.000 1.019 100 N CA 0.655 53.727 53.050 0.038 0.000 0.856 100 N CB -0.088 38.429 38.487 0.050 0.000 0.993 100 N HN 0.056 nan 8.380 nan 0.000 0.426 101 L N 1.116 122.341 121.223 0.003 0.000 2.017 101 L HA -0.132 4.208 4.340 -0.000 0.000 0.208 101 L C 2.470 179.313 176.870 -0.045 0.000 1.073 101 L CA 1.176 56.007 54.840 -0.014 0.000 0.745 101 L CB -0.203 41.865 42.059 0.016 0.000 0.894 101 L HN 0.164 nan 8.230 nan 0.000 0.432 102 R N -0.452 120.033 120.500 -0.026 0.000 2.083 102 R HA -0.239 4.101 4.340 -0.000 0.000 0.237 102 R C 2.169 178.434 176.300 -0.059 0.000 1.137 102 R CA 1.757 57.840 56.100 -0.029 0.000 0.951 102 R CB -0.551 29.745 30.300 -0.006 0.000 0.851 102 R HN 0.450 nan 8.270 nan 0.000 0.434 103 E N 0.798 120.957 120.200 -0.068 0.000 2.077 103 E HA -0.181 4.169 4.350 -0.000 0.000 0.193 103 E C 1.966 178.375 176.600 -0.318 0.000 0.989 103 E CA 1.229 57.570 56.400 -0.098 0.000 0.800 103 E CB -0.007 29.693 29.700 -0.001 0.000 0.746 103 E HN 0.357 nan 8.360 nan 0.000 0.452 104 A N 0.939 123.454 122.820 -0.507 0.000 1.930 104 A HA -0.124 4.196 4.320 -0.000 0.000 0.217 104 A C 2.150 179.541 177.584 -0.322 0.000 1.175 104 A CA 1.011 52.561 52.037 -0.812 0.000 0.627 104 A CB -0.497 18.142 19.000 -0.602 0.000 0.815 104 A HN 0.297 nan 8.150 nan 0.000 0.443 105 I N -0.347 120.120 120.570 -0.170 0.000 2.226 105 I HA -0.189 3.981 4.170 -0.000 0.000 0.245 105 I C 2.679 178.751 176.117 -0.075 0.000 1.100 105 I CA 1.161 62.411 61.300 -0.083 0.000 1.374 105 I CB -0.465 37.509 38.000 -0.043 0.000 1.057 105 I HN 0.392 nan 8.210 nan 0.000 0.413 106 G N -0.340 108.418 108.800 -0.070 0.000 2.422 106 G HA2 -0.323 3.637 3.960 -0.000 0.000 0.218 106 G HA3 -0.323 3.637 3.960 -0.000 0.000 0.218 106 G C 1.627 176.491 174.900 -0.060 0.000 1.146 106 G CA 0.664 45.736 45.100 -0.047 0.000 0.769 106 G HN 0.371 nan 8.290 nan 0.000 0.547 107 Y N 1.927 122.131 120.300 -0.159 0.000 2.163 107 Y HA 0.092 4.642 4.550 -0.000 0.000 0.288 107 Y C 2.928 178.754 175.900 -0.124 0.000 1.136 107 Y CA 1.273 59.303 58.100 -0.117 0.000 1.147 107 Y CB -0.425 37.989 38.460 -0.077 0.000 0.987 107 Y HN 0.245 nan 8.280 nan 0.000 0.509 108 A N 0.053 122.775 122.820 -0.164 0.000 1.927 108 A HA -0.331 3.989 4.320 -0.000 0.000 0.220 108 A C 1.947 179.296 177.584 -0.392 0.000 1.185 108 A CA 2.374 54.275 52.037 -0.227 0.000 0.639 108 A CB -1.313 17.635 19.000 -0.088 0.000 0.820 108 A HN 0.658 nan 8.150 nan 0.000 0.451 109 D N -0.459 119.762 120.400 -0.298 0.000 2.144 109 D HA -0.144 4.495 4.640 -0.000 0.000 0.199 109 D C 2.172 178.199 176.300 -0.455 0.000 0.984 109 D CA 1.872 55.699 54.000 -0.288 0.000 0.834 109 D CB 0.003 40.765 40.800 -0.063 0.000 0.955 109 D HN 0.529 nan 8.370 nan 0.000 0.465 110 S N -0.604 114.819 115.700 -0.462 0.000 2.496 110 S HA -0.072 4.398 4.470 -0.000 0.000 0.224 110 S C 1.811 176.014 174.600 -0.662 0.000 0.996 110 S CA 0.646 58.551 58.200 -0.492 0.000 0.927 110 S CB -0.026 62.984 63.200 -0.317 0.000 0.774 110 S HN 0.254 nan 8.310 nan 0.000 0.524 111 V N -1.937 117.549 119.914 -0.714 0.000 3.514 111 V HA 0.432 4.552 4.120 -0.000 0.000 0.301 111 V C 0.341 176.198 176.094 -0.395 0.000 1.346 111 V CA -0.007 61.989 62.300 -0.506 0.000 1.156 111 V CB -2.130 29.454 31.823 -0.398 0.000 1.029 111 V HN 0.587 nan 8.190 nan 0.000 0.428 112 H N -1.118 117.642 119.070 -0.517 0.000 3.109 112 H HA -0.158 4.398 4.556 -0.000 0.000 0.245 112 H C 0.421 175.277 175.328 -0.787 0.000 1.187 112 H CA 1.051 56.614 56.048 -0.809 0.000 1.136 112 H CB -1.636 27.961 29.762 -0.274 0.000 1.243 112 H HN 0.632 nan 8.280 nan 0.000 0.328 113 D N 0.228 120.329 120.400 -0.500 0.000 2.619 113 D HA 0.055 4.695 4.640 -0.000 0.000 0.224 113 D C 0.628 176.794 176.300 -0.223 0.000 1.133 113 D CA -0.141 53.715 54.000 -0.241 0.000 1.017 113 D CB -0.329 40.411 40.800 -0.099 0.000 1.077 113 D HN 0.362 nan 8.370 nan 0.000 0.503 114 Y N 0.702 121.030 120.300 0.046 0.000 2.274 114 Y HA -0.143 4.406 4.550 -0.000 0.000 0.290 114 Y C 2.332 178.252 175.900 0.033 0.000 1.145 114 Y CA 0.743 58.861 58.100 0.032 0.000 1.203 114 Y CB -0.513 37.970 38.460 0.038 0.000 0.984 114 Y HN 0.307 nan 8.280 nan 0.000 0.533 115 V N -1.592 118.426 119.914 0.173 0.000 2.488 115 V HA -0.164 3.956 4.120 -0.000 0.000 0.246 115 V C 2.034 178.182 176.094 0.091 0.000 1.046 115 V CA 2.115 64.487 62.300 0.119 0.000 1.053 115 V CB -0.560 31.323 31.823 0.101 0.000 0.679 115 V HN 0.339 nan 8.190 nan 0.000 0.458 116 S N 0.501 116.257 115.700 0.094 0.000 2.365 116 S HA -0.257 4.213 4.470 -0.000 0.000 0.225 116 S C 2.022 176.662 174.600 0.066 0.000 1.039 116 S CA 2.252 60.506 58.200 0.089 0.000 1.033 116 S CB -0.595 62.663 63.200 0.098 0.000 0.887 116 S HN 0.758 nan 8.310 nan 0.000 0.447 117 R N 1.187 121.718 120.500 0.051 0.000 2.091 117 R HA -0.178 4.162 4.340 -0.000 0.000 0.238 117 R C 1.956 178.285 176.300 0.048 0.000 1.136 117 R CA 2.008 58.133 56.100 0.043 0.000 0.959 117 R CB -0.437 29.895 30.300 0.052 0.000 0.856 117 R HN 0.405 nan 8.270 nan 0.000 0.437 118 D N -0.156 120.282 120.400 0.064 0.000 2.097 118 D HA -0.218 4.422 4.640 -0.000 0.000 0.197 118 D C 2.094 178.402 176.300 0.012 0.000 0.984 118 D CA 1.592 55.617 54.000 0.042 0.000 0.826 118 D CB -0.057 40.772 40.800 0.048 0.000 0.973 118 D HN 0.298 nan 8.370 nan 0.000 0.460 119 M N -0.393 119.212 119.600 0.009 0.000 2.082 119 M HA -0.220 4.260 4.480 -0.000 0.000 0.258 119 M C 1.902 178.172 176.300 -0.050 0.000 1.069 119 M CA 1.539 56.822 55.300 -0.028 0.000 1.102 119 M CB -0.137 32.446 32.600 -0.029 0.000 1.336 119 M HN 0.134 nan 8.290 nan 0.000 0.404 120 M N -0.138 119.458 119.600 -0.006 0.000 2.229 120 M HA -0.137 4.343 4.480 -0.000 0.000 0.264 120 M C 2.027 178.311 176.300 -0.026 0.000 1.063 120 M CA 1.369 56.670 55.300 0.002 0.000 1.114 120 M CB -0.434 32.198 32.600 0.053 0.000 1.387 120 M HN 0.352 nan 8.290 nan 0.000 0.420 121 I N 0.025 120.585 120.570 -0.015 0.000 2.315 121 I HA -0.253 3.917 4.170 -0.000 0.000 0.248 121 I C 2.318 178.416 176.117 -0.032 0.000 1.117 121 I CA 1.279 62.568 61.300 -0.017 0.000 1.404 121 I CB -0.341 37.658 38.000 -0.003 0.000 1.071 121 I HN 0.337 nan 8.210 nan 0.000 0.419 122 E N 0.904 121.081 120.200 -0.040 0.000 2.051 122 E HA -0.214 4.136 4.350 -0.000 0.000 0.192 122 E C 2.326 178.881 176.600 -0.074 0.000 0.991 122 E CA 1.308 57.683 56.400 -0.043 0.000 0.799 122 E CB -0.037 29.642 29.700 -0.036 0.000 0.748 122 E HN 0.472 nan 8.360 nan 0.000 0.449 123 I N 0.748 121.231 120.570 -0.146 0.000 2.226 123 I HA -0.268 3.902 4.170 -0.000 0.000 0.245 123 I C 2.472 178.466 176.117 -0.205 0.000 1.100 123 I CA 0.508 61.619 61.300 -0.316 0.000 1.374 123 I CB -0.146 37.566 38.000 -0.479 0.000 1.057 123 I HN 0.169 nan 8.210 nan 0.000 0.413 124 L N 1.028 122.188 121.223 -0.105 0.000 2.083 124 L HA -0.197 4.143 4.340 -0.000 0.000 0.209 124 L C 2.585 179.429 176.870 -0.044 0.000 1.083 124 L CA 1.747 56.556 54.840 -0.052 0.000 0.752 124 L CB -0.735 41.310 42.059 -0.023 0.000 0.899 124 L HN 0.102 nan 8.230 nan 0.000 0.433 125 R N -0.675 119.799 120.500 -0.043 0.000 2.096 125 R HA -0.175 4.164 4.340 -0.000 0.000 0.235 125 R C 1.809 178.078 176.300 -0.052 0.000 1.127 125 R CA 1.784 57.866 56.100 -0.030 0.000 0.968 125 R CB -0.242 30.046 30.300 -0.020 0.000 0.861 125 R HN 0.418 nan 8.270 nan 0.000 0.440 126 D N 0.306 120.663 120.400 -0.072 0.000 2.117 126 D HA -0.142 4.498 4.640 -0.000 0.000 0.198 126 D C 1.838 177.920 176.300 -0.363 0.000 0.982 126 D CA 1.009 54.922 54.000 -0.145 0.000 0.828 126 D CB -0.074 40.743 40.800 0.029 0.000 0.967 126 D HN 0.246 nan 8.370 nan 0.000 0.464 127 E N 0.717 120.801 120.200 -0.194 0.000 2.047 127 E HA -0.167 4.183 4.350 -0.000 0.000 0.191 127 E C 2.062 178.657 176.600 -0.009 0.000 0.987 127 E CA 0.624 56.970 56.400 -0.090 0.000 0.799 127 E CB -0.363 29.373 29.700 0.059 0.000 0.752 127 E HN 0.354 nan 8.360 nan 0.000 0.449 128 E N 0.299 120.498 120.200 -0.001 0.000 2.097 128 E HA -0.164 4.186 4.350 -0.000 0.000 0.196 128 E C 2.042 178.678 176.600 0.060 0.000 1.000 128 E CA 1.557 57.980 56.400 0.038 0.000 0.804 128 E CB -0.504 29.209 29.700 0.021 0.000 0.740 128 E HN 0.327 nan 8.360 nan 0.000 0.454 129 G N -0.919 107.888 108.800 0.012 0.000 2.421 129 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.216 129 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.216 129 G C 1.089 176.116 174.900 0.212 0.000 1.171 129 G CA 1.277 46.420 45.100 0.072 0.000 0.775 129 G HN 0.416 nan 8.290 nan 0.000 0.543 130 H N 0.065 119.252 119.070 0.196 0.000 2.352 130 H HA -0.004 4.552 4.556 -0.000 0.000 0.299 130 H C 2.645 178.164 175.328 0.317 0.000 1.097 130 H CA 0.860 57.067 56.048 0.264 0.000 1.311 130 H CB -0.001 29.915 29.762 0.257 0.000 1.377 130 H HN 0.306 nan 8.280 nan 0.000 0.504 131 I N 0.628 121.408 120.570 0.351 0.000 2.127 131 I HA -0.285 3.885 4.170 -0.000 0.000 0.241 131 I C 2.407 178.651 176.117 0.212 0.000 1.075 131 I CA 1.514 62.964 61.300 0.250 0.000 1.334 131 I CB -0.184 37.916 38.000 0.168 0.000 1.040 131 I HN 0.271 nan 8.210 nan 0.000 0.405 132 D N -0.027 120.491 120.400 0.196 0.000 2.133 132 D HA -0.282 4.358 4.640 -0.000 0.000 0.195 132 D C 1.911 178.326 176.300 0.191 0.000 0.997 132 D CA 1.409 55.505 54.000 0.161 0.000 0.840 132 D CB -0.227 40.661 40.800 0.146 0.000 0.947 132 D HN 0.411 nan 8.370 nan 0.000 0.452 133 W N 0.444 121.817 121.300 0.121 0.000 2.353 133 W HA -0.160 4.500 4.660 -0.000 0.000 0.319 133 W C 2.019 178.611 176.519 0.122 0.000 1.207 133 W CA 0.947 58.364 57.345 0.120 0.000 1.291 133 W CB -0.576 28.968 29.460 0.141 0.000 1.159 133 W HN -0.028 nan 8.180 nan 0.000 0.478 134 L N 1.149 122.447 121.223 0.124 0.000 1.990 134 L HA -0.266 4.074 4.340 -0.000 0.000 0.213 134 L C 2.299 179.080 176.870 -0.150 0.000 1.072 134 L CA 2.325 57.119 54.840 -0.078 0.000 0.755 134 L CB -1.856 40.302 42.059 0.165 0.000 0.889 134 L HN 0.207 nan 8.230 nan 0.000 0.432 135 E N -1.175 119.000 120.200 -0.042 0.000 2.085 135 E HA -0.211 4.139 4.350 -0.000 0.000 0.194 135 E C 1.956 178.491 176.600 -0.108 0.000 0.994 135 E CA 1.906 58.275 56.400 -0.051 0.000 0.801 135 E CB -0.113 29.587 29.700 0.000 0.000 0.743 135 E HN 0.530 nan 8.360 nan 0.000 0.453 136 T N 1.209 115.683 114.554 -0.134 0.000 2.737 136 T HA -0.125 4.225 4.350 -0.000 0.000 0.265 136 T C 1.600 176.173 174.700 -0.213 0.000 1.038 136 T CA 0.955 62.971 62.100 -0.140 0.000 1.144 136 T CB -0.128 68.677 68.868 -0.106 0.000 0.866 136 T HN 0.090 nan 8.240 nan 0.000 0.434 137 E N 1.337 121.300 120.200 -0.395 0.000 2.058 137 E HA -0.044 4.306 4.350 -0.000 0.000 0.194 137 E C 2.359 178.759 176.600 -0.334 0.000 0.997 137 E CA 0.811 56.987 56.400 -0.372 0.000 0.801 137 E CB -0.601 28.713 29.700 -0.644 0.000 0.746 137 E HN 0.450 nan 8.360 nan 0.000 0.450 138 L N 1.178 122.225 121.223 -0.293 0.000 2.042 138 L HA -0.222 4.118 4.340 -0.000 0.000 0.210 138 L C 2.063 178.809 176.870 -0.206 0.000 1.076 138 L CA 1.256 55.948 54.840 -0.247 0.000 0.749 138 L CB -0.381 41.584 42.059 -0.157 0.000 0.893 138 L HN 0.018 nan 8.230 nan 0.000 0.432 139 D N -0.106 120.204 120.400 -0.151 0.000 2.144 139 D HA -0.126 4.514 4.640 -0.000 0.000 0.200 139 D C 2.387 178.624 176.300 -0.104 0.000 0.978 139 D CA 0.987 54.923 54.000 -0.107 0.000 0.833 139 D CB -0.094 40.664 40.800 -0.071 0.000 0.961 139 D HN 0.252 nan 8.370 nan 0.000 0.470 140 L N 0.377 121.535 121.223 -0.109 0.000 2.083 140 L HA -0.110 4.230 4.340 -0.000 0.000 0.209 140 L C 2.420 179.241 176.870 -0.082 0.000 1.083 140 L CA 0.600 55.416 54.840 -0.039 0.000 0.752 140 L CB -0.218 41.881 42.059 0.066 0.000 0.899 140 L HN 0.033 nan 8.230 nan 0.000 0.433 141 I N -0.597 119.787 120.570 -0.309 0.000 2.208 141 I HA -0.319 3.851 4.170 -0.000 0.000 0.245 141 I C 2.753 178.766 176.117 -0.173 0.000 1.097 141 I CA 1.306 62.362 61.300 -0.407 0.000 1.363 141 I CB -0.342 37.283 38.000 -0.625 0.000 1.051 141 I HN 0.427 nan 8.210 nan 0.000 0.413 142 Q N 1.491 121.206 119.800 -0.142 0.000 2.123 142 Q HA -0.183 4.157 4.340 -0.000 0.000 0.199 142 Q C 2.047 178.017 176.000 -0.050 0.000 0.966 142 Q CA 1.425 57.176 55.803 -0.085 0.000 0.845 142 Q CB 0.125 28.816 28.738 -0.078 0.000 0.907 142 Q HN 0.496 nan 8.270 nan 0.000 0.439 143 K N 0.312 120.686 120.400 -0.042 0.000 2.062 143 K HA -0.073 4.247 4.320 -0.000 0.000 0.205 143 K C 2.169 178.766 176.600 -0.004 0.000 1.051 143 K CA 1.596 57.872 56.287 -0.019 0.000 0.941 143 K CB -0.120 32.373 32.500 -0.012 0.000 0.719 143 K HN 0.372 nan 8.250 nan 0.000 0.440 144 M N -1.225 118.382 119.600 0.011 0.000 2.441 144 M HA 0.244 4.724 4.480 -0.000 0.000 0.244 144 M C 0.320 176.636 176.300 0.028 0.000 1.122 144 M CA 0.520 55.837 55.300 0.028 0.000 1.041 144 M CB 0.762 33.394 32.600 0.055 0.000 1.438 144 M HN 0.077 nan 8.290 nan 0.000 0.484 145 G N 1.797 110.605 108.800 0.013 0.000 2.730 145 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.686 145 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.686 145 G C -0.408 174.511 174.900 0.033 0.000 1.343 145 G CA -0.281 44.822 45.100 0.006 0.000 0.826 145 G HN 0.346 nan 8.290 nan 0.000 0.582 146 L N 0.390 121.621 121.223 0.012 0.000 2.072 146 L HA 0.076 4.416 4.340 -0.000 0.000 0.205 146 L C 2.813 179.730 176.870 0.079 0.000 1.079 146 L CA 2.919 57.780 54.840 0.035 0.000 0.752 146 L CB -0.780 41.274 42.059 -0.008 0.000 0.906 146 L HN 0.779 nan 8.230 nan 0.000 0.436 147 Q N -0.442 119.381 119.800 0.038 0.000 2.050 147 Q HA -0.231 4.109 4.340 -0.000 0.000 0.202 147 Q C 2.067 178.088 176.000 0.034 0.000 0.980 147 Q CA 2.191 58.009 55.803 0.026 0.000 0.840 147 Q CB -0.352 28.390 28.738 0.007 0.000 0.898 147 Q HN 0.680 nan 8.270 nan 0.000 0.424 148 N N -0.459 118.266 118.700 0.042 0.000 2.166 148 N HA -0.193 4.547 4.740 -0.000 0.000 0.186 148 N C 1.671 177.206 175.510 0.041 0.000 1.019 148 N CA 0.782 53.852 53.050 0.032 0.000 0.856 148 N CB -0.138 38.368 38.487 0.033 0.000 0.993 148 N HN 0.208 nan 8.380 nan 0.000 0.426 149 Y N 1.519 121.799 120.300 -0.033 0.000 2.128 149 Y HA -0.204 4.346 4.550 -0.000 0.000 0.284 149 Y C 1.993 177.870 175.900 -0.037 0.000 1.154 149 Y CA 1.256 59.332 58.100 -0.040 0.000 1.149 149 Y CB -0.300 38.130 38.460 -0.050 0.000 0.976 149 Y HN -0.005 nan 8.280 nan 0.000 0.505 150 L N 0.832 122.081 121.223 0.043 0.000 2.017 150 L HA -0.257 4.083 4.340 -0.000 0.000 0.208 150 L C 2.629 179.444 176.870 -0.092 0.000 1.073 150 L CA 2.156 56.980 54.840 -0.027 0.000 0.745 150 L CB -1.654 40.425 42.059 0.033 0.000 0.894 150 L HN 0.432 nan 8.230 nan 0.000 0.432 151 Q N -0.614 119.150 119.800 -0.059 0.000 2.181 151 Q HA -0.210 4.130 4.340 -0.000 0.000 0.205 151 Q C 1.891 177.834 176.000 -0.094 0.000 0.980 151 Q CA 1.830 57.599 55.803 -0.057 0.000 0.862 151 Q CB -0.025 28.692 28.738 -0.034 0.000 0.905 151 Q HN 0.495 nan 8.270 nan 0.000 0.429 152 A N 0.164 122.893 122.820 -0.152 0.000 2.216 152 A HA -0.101 4.219 4.320 -0.000 0.000 0.214 152 A C 1.479 178.939 177.584 -0.207 0.000 1.160 152 A CA 0.761 52.692 52.037 -0.177 0.000 0.725 152 A CB 0.018 18.891 19.000 -0.211 0.000 0.784 152 A HN 0.415 nan 8.150 nan 0.000 0.472 153 Q N -0.946 118.717 119.800 -0.227 0.000 2.282 153 Q HA 0.299 4.638 4.340 -0.000 0.000 0.206 153 Q C 1.485 177.435 176.000 -0.084 0.000 0.878 153 Q CA 0.044 55.738 55.803 -0.182 0.000 0.944 153 Q CB -0.083 28.511 28.738 -0.239 0.000 1.100 153 Q HN 0.722 nan 8.270 nan 0.000 0.509 154 I N 0.606 121.139 120.570 -0.062 0.000 2.394 154 I HA -0.178 3.992 4.170 -0.000 0.000 0.251 154 I C 0.399 176.504 176.117 -0.020 0.000 1.136 154 I CA 1.035 62.321 61.300 -0.024 0.000 1.425 154 I CB 0.300 38.288 38.000 -0.021 0.000 1.079 154 I HN 0.013 nan 8.210 nan 0.000 0.425 155 R N 1.171 121.652 120.500 -0.032 0.000 2.637 155 R HA 0.246 4.586 4.340 -0.000 0.000 0.291 155 R C -0.404 175.879 176.300 -0.028 0.000 0.963 155 R CA -0.629 55.456 56.100 -0.025 0.000 0.901 155 R CB 1.251 31.537 30.300 -0.023 0.000 1.160 155 R HN 0.103 nan 8.270 nan 0.000 0.457 156 E N 2.238 122.424 120.200 -0.024 0.000 2.384 156 E HA -0.012 4.338 4.350 -0.000 0.000 0.266 156 E C -0.717 175.868 176.600 -0.025 0.000 1.012 156 E CA -0.195 56.190 56.400 -0.025 0.000 0.901 156 E CB 1.007 30.691 29.700 -0.026 0.000 0.967 156 E HN 0.474 nan 8.360 nan 0.000 0.435 157 E N 2.291 122.477 120.200 -0.024 0.000 2.290 157 E HA 0.160 4.510 4.350 -0.000 0.000 0.277 157 E C 0.168 176.753 176.600 -0.024 0.000 1.035 157 E CA -0.319 56.068 56.400 -0.021 0.000 0.873 157 E CB 0.693 30.385 29.700 -0.012 0.000 1.029 157 E HN 0.633 nan 8.360 nan 0.000 0.419 158 G N 0.000 108.788 108.800 -0.020 0.000 5.446 158 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 158 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 158 G CA 0.000 45.088 45.100 -0.020 0.000 0.502 158 G HN 0.000 nan 8.290 nan 0.000 0.925