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_L 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 0.000 176.097 176.300 -0.338 0.000 1.140 1 M CA 0.000 55.077 55.300 -0.372 0.000 0.988 1 M CB 0.000 32.347 32.600 -0.421 0.000 1.302 2 K N 2.608 122.903 120.400 -0.176 0.000 2.402 2 K HA 0.353 4.671 4.320 -0.004 0.000 0.285 2 K C 0.243 176.777 176.600 -0.109 0.000 1.054 2 K CA 0.433 56.645 56.287 -0.125 0.000 1.001 2 K CB 0.757 33.215 32.500 -0.070 0.000 0.946 2 K HN 0.805 nan 8.250 nan 0.000 0.473 3 G N 2.088 110.827 108.800 -0.101 0.000 2.537 3 G HA2 0.012 3.970 3.960 -0.004 0.000 0.297 3 G HA3 0.012 3.970 3.960 -0.004 0.000 0.297 3 G C -0.739 174.156 174.900 -0.008 0.000 1.310 3 G CA -0.456 44.613 45.100 -0.051 0.000 1.027 3 G HN 0.685 nan 8.290 nan 0.000 0.505 4 D N -0.869 119.548 120.400 0.028 0.000 2.308 4 D HA 0.107 4.745 4.640 -0.004 0.000 0.251 4 D C 1.381 177.722 176.300 0.069 0.000 1.127 4 D CA -0.166 53.871 54.000 0.061 0.000 0.876 4 D CB 1.222 42.082 40.800 0.100 0.000 1.176 4 D HN 0.169 nan 8.370 nan 0.000 0.446 5 T N 3.804 118.384 114.554 0.043 0.000 2.665 5 T HA -0.216 4.132 4.350 -0.004 0.000 0.268 5 T C 1.763 176.462 174.700 -0.001 0.000 1.035 5 T CA 1.353 63.460 62.100 0.012 0.000 1.151 5 T CB -0.016 68.847 68.868 -0.010 0.000 0.862 5 T HN 0.491 nan 8.240 nan 0.000 0.438 6 K N 0.558 120.963 120.400 0.009 0.000 2.148 6 K HA -0.040 4.277 4.320 -0.004 0.000 0.204 6 K C 2.160 178.775 176.600 0.024 0.000 1.050 6 K CA 0.646 56.865 56.287 -0.114 0.000 0.942 6 K CB -0.203 32.118 32.500 -0.297 0.000 0.724 6 K HN 0.139 nan 8.250 nan 0.000 0.446 7 V N 1.483 121.542 119.914 0.242 0.000 2.295 7 V HA -0.272 3.845 4.120 -0.004 0.000 0.246 7 V C 2.177 178.375 176.094 0.174 0.000 1.049 7 V CA 1.811 64.289 62.300 0.296 0.000 1.024 7 V CB -0.345 31.623 31.823 0.242 0.000 0.648 7 V HN 0.327 nan 8.190 nan 0.000 0.447 8 I N 0.270 120.895 120.570 0.093 0.000 2.264 8 I HA -0.253 3.914 4.170 -0.004 0.000 0.248 8 I C 2.475 178.598 176.117 0.011 0.000 1.111 8 I CA 1.450 62.780 61.300 0.051 0.000 1.382 8 I CB -0.561 37.453 38.000 0.022 0.000 1.060 8 I HN 0.371 nan 8.210 nan 0.000 0.418 9 N N 0.250 118.926 118.700 -0.041 0.000 2.084 9 N HA -0.215 4.523 4.740 -0.004 0.000 0.190 9 N C 1.933 177.364 175.510 -0.131 0.000 1.030 9 N CA 1.634 54.608 53.050 -0.126 0.000 0.849 9 N CB -0.301 38.043 38.487 -0.238 0.000 1.012 9 N HN 0.291 nan 8.380 nan 0.000 0.423 10 Y N 1.131 121.375 120.300 -0.093 0.000 2.145 10 Y HA -0.121 4.427 4.550 -0.004 0.000 0.286 10 Y C 2.221 178.042 175.900 -0.131 0.000 1.145 10 Y CA 0.669 58.711 58.100 -0.098 0.000 1.148 10 Y CB -0.668 37.757 38.460 -0.060 0.000 0.981 10 Y HN -0.016 nan 8.280 nan 0.000 0.507 11 L N 0.328 121.600 121.223 0.082 0.000 2.043 11 L HA -0.279 4.058 4.340 -0.004 0.000 0.212 11 L C 2.102 178.861 176.870 -0.186 0.000 1.075 11 L CA 1.657 56.459 54.840 -0.063 0.000 0.752 11 L CB -1.282 40.828 42.059 0.085 0.000 0.891 11 L HN 0.278 nan 8.230 nan 0.000 0.432 12 N N -0.427 118.221 118.700 -0.087 0.000 2.142 12 N HA -0.207 4.530 4.740 -0.004 0.000 0.186 12 N C 1.900 177.338 175.510 -0.119 0.000 1.023 12 N CA 1.151 54.148 53.050 -0.090 0.000 0.852 12 N CB -0.030 38.423 38.487 -0.056 0.000 0.998 12 N HN 0.400 nan 8.380 nan 0.000 0.424 13 K N 1.097 121.433 120.400 -0.107 0.000 2.057 13 K HA -0.034 4.284 4.320 -0.004 0.000 0.207 13 K C 2.126 178.655 176.600 -0.118 0.000 1.049 13 K CA 0.788 57.022 56.287 -0.087 0.000 0.931 13 K CB -0.117 32.350 32.500 -0.053 0.000 0.714 13 K HN 0.059 nan 8.250 nan 0.000 0.440 14 L N 0.869 121.964 121.223 -0.213 0.000 2.017 14 L HA -0.189 4.148 4.340 -0.004 0.000 0.208 14 L C 2.526 179.149 176.870 -0.411 0.000 1.073 14 L CA 0.643 55.273 54.840 -0.350 0.000 0.745 14 L CB -0.600 41.102 42.059 -0.595 0.000 0.894 14 L HN 0.285 nan 8.230 nan 0.000 0.432 15 L N 0.533 121.446 121.223 -0.517 0.000 2.043 15 L HA -0.136 4.202 4.340 -0.004 0.000 0.212 15 L C 2.314 179.161 176.870 -0.038 0.000 1.075 15 L CA 2.233 56.972 54.840 -0.168 0.000 0.752 15 L CB -1.203 40.811 42.059 -0.075 0.000 0.891 15 L HN 0.156 nan 8.230 nan 0.000 0.432 16 G N -0.749 108.012 108.800 -0.066 0.000 2.418 16 G HA2 -0.311 3.647 3.960 -0.004 0.000 0.217 16 G HA3 -0.311 3.647 3.960 -0.004 0.000 0.217 16 G C 1.440 176.338 174.900 -0.003 0.000 1.158 16 G CA 0.826 45.910 45.100 -0.028 0.000 0.771 16 G HN 0.488 nan 8.290 nan 0.000 0.545 17 N N 0.835 119.533 118.700 -0.003 0.000 2.120 17 N HA -0.077 4.661 4.740 -0.004 0.000 0.188 17 N C 2.140 177.697 175.510 0.078 0.000 1.024 17 N CA 1.072 54.142 53.050 0.033 0.000 0.852 17 N CB -0.272 38.241 38.487 0.044 0.000 1.003 17 N HN 0.253 nan 8.380 nan 0.000 0.424 18 E N 1.297 121.566 120.200 0.115 0.000 2.085 18 E HA -0.120 4.227 4.350 -0.004 0.000 0.194 18 E C 2.036 178.708 176.600 0.120 0.000 0.994 18 E CA 0.628 57.137 56.400 0.182 0.000 0.801 18 E CB -0.381 29.480 29.700 0.269 0.000 0.743 18 E HN 0.480 nan 8.360 nan 0.000 0.453 19 L N -0.565 120.703 121.223 0.076 0.000 2.492 19 L HA 0.129 4.467 4.340 -0.004 0.000 0.223 19 L C 2.326 179.211 176.870 0.024 0.000 1.132 19 L CA 0.732 55.599 54.840 0.046 0.000 0.850 19 L CB -0.951 41.125 42.059 0.029 0.000 0.966 19 L HN -0.045 nan 8.230 nan 0.000 0.454 20 V N 1.182 121.108 119.914 0.020 0.000 2.379 20 V HA -0.109 4.008 4.120 -0.004 0.000 0.245 20 V C 2.860 178.948 176.094 -0.009 0.000 1.044 20 V CA 1.741 64.039 62.300 -0.004 0.000 1.036 20 V CB -0.495 31.318 31.823 -0.017 0.000 0.664 20 V HN 0.432 nan 8.190 nan 0.000 0.453 21 A N 0.513 123.350 122.820 0.029 0.000 1.883 21 A HA -0.168 4.150 4.320 -0.004 0.000 0.217 21 A C 2.203 179.877 177.584 0.151 0.000 1.186 21 A CA 2.362 54.429 52.037 0.049 0.000 0.624 21 A CB -0.802 18.308 19.000 0.183 0.000 0.822 21 A HN 0.646 nan 8.150 nan 0.000 0.444 22 I N -0.049 120.603 120.570 0.136 0.000 2.151 22 I HA -0.355 3.813 4.170 -0.004 0.000 0.243 22 I C 2.320 178.505 176.117 0.114 0.000 1.080 22 I CA 1.969 63.339 61.300 0.116 0.000 1.339 22 I CB -0.607 37.415 38.000 0.036 0.000 1.039 22 I HN 0.489 nan 8.210 nan 0.000 0.409 23 N N -0.079 118.648 118.700 0.044 0.000 2.171 23 N HA -0.233 4.505 4.740 -0.004 0.000 0.184 23 N C 1.903 177.415 175.510 0.004 0.000 1.021 23 N CA 0.788 53.854 53.050 0.027 0.000 0.854 23 N CB -0.078 38.397 38.487 -0.019 0.000 0.994 23 N HN 0.415 nan 8.380 nan 0.000 0.426 24 Q N 0.118 119.861 119.800 -0.095 0.000 2.079 24 Q HA -0.160 4.177 4.340 -0.004 0.000 0.200 24 Q C 1.411 177.222 176.000 -0.315 0.000 0.974 24 Q CA 1.273 56.890 55.803 -0.309 0.000 0.840 24 Q CB -0.024 28.495 28.738 -0.365 0.000 0.898 24 Q HN 0.375 nan 8.270 nan 0.000 0.430 25 Y N -0.562 119.687 120.300 -0.086 0.000 2.242 25 Y HA -0.170 4.377 4.550 -0.004 0.000 0.291 25 Y C 1.854 177.779 175.900 0.041 0.000 1.137 25 Y CA 1.138 59.241 58.100 0.006 0.000 1.181 25 Y CB -0.408 38.056 38.460 0.007 0.000 0.989 25 Y HN 0.228 nan 8.280 nan 0.000 0.527 26 F N -0.625 119.388 119.950 0.107 0.000 2.113 26 F HA -0.193 4.332 4.527 -0.003 0.000 0.297 26 F C 2.343 178.163 175.800 0.033 0.000 1.103 26 F CA 1.136 59.182 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 -0.035 nan 8.300 nan 0.000 0.475 27 L N -0.416 120.892 121.223 0.141 0.000 1.989 27 L HA -0.315 4.023 4.340 -0.004 0.000 0.211 27 L C 2.453 179.261 176.870 -0.103 0.000 1.071 27 L CA 2.059 56.899 54.840 -0.000 0.000 0.749 27 L CB -0.819 41.211 42.059 -0.048 0.000 0.890 27 L HN 0.265 nan 8.230 nan 0.000 0.431 28 H N -0.921 118.047 119.070 -0.170 0.000 2.319 28 H HA -0.225 4.329 4.556 -0.003 0.000 0.297 28 H C 2.256 177.286 175.328 -0.496 0.000 1.097 28 H CA 1.010 56.825 56.048 -0.388 0.000 1.285 28 H CB 0.012 29.661 29.762 -0.189 0.000 1.368 28 H HN 0.551 nan 8.280 nan 0.000 0.495 29 A N 1.288 124.087 122.820 -0.034 0.000 1.883 29 A HA -0.191 4.126 4.320 -0.004 0.000 0.217 29 A C 2.241 179.755 177.584 -0.116 0.000 1.186 29 A CA 1.500 53.551 52.037 0.025 0.000 0.624 29 A CB -0.208 18.759 19.000 -0.054 0.000 0.822 29 A HN 0.285 nan 8.150 nan 0.000 0.444 30 R N -1.169 119.174 120.500 -0.261 0.000 2.240 30 R HA 0.163 4.500 4.340 -0.004 0.000 0.203 30 R C 1.951 178.076 176.300 -0.292 0.000 1.011 30 R CA 0.744 56.697 56.100 -0.245 0.000 1.007 30 R CB -0.465 29.701 30.300 -0.224 0.000 0.911 30 R HN 0.620 nan 8.270 nan 0.000 0.468 31 M N -0.452 118.884 119.600 -0.440 0.000 2.123 31 M HA -0.045 4.433 4.480 -0.004 0.000 0.263 31 M C 1.812 177.620 176.300 -0.820 0.000 1.069 31 M CA 1.803 56.638 55.300 -0.775 0.000 1.133 31 M CB -0.314 31.741 32.600 -0.907 0.000 1.356 31 M HN 0.009 nan 8.290 nan 0.000 0.415 32 F N 0.549 120.293 119.950 -0.343 0.000 2.126 32 F HA -0.300 4.224 4.527 -0.004 0.000 0.299 32 F C 2.579 178.357 175.800 -0.038 0.000 1.096 32 F CA 1.264 59.229 58.000 -0.059 0.000 1.255 32 F CB -0.414 38.625 39.000 0.065 0.000 0.997 32 F HN 0.133 nan 8.300 nan 0.000 0.479 33 K N 1.019 121.468 120.400 0.081 0.000 2.057 33 K HA -0.239 4.078 4.320 -0.004 0.000 0.207 33 K C 1.982 178.586 176.600 0.006 0.000 1.049 33 K CA 1.688 57.991 56.287 0.027 0.000 0.931 33 K CB -0.445 32.026 32.500 -0.049 0.000 0.714 33 K HN 0.122 nan 8.250 nan 0.000 0.440 34 N N -0.091 118.554 118.700 -0.091 0.000 2.069 34 N HA -0.182 4.556 4.740 -0.004 0.000 0.191 34 N C 1.137 176.701 175.510 0.090 0.000 1.031 34 N CA 1.430 54.437 53.050 -0.073 0.000 0.852 34 N CB -0.150 38.210 38.487 -0.211 0.000 1.018 34 N HN 0.392 nan 8.380 nan 0.000 0.423 35 W N 0.465 121.811 121.300 0.078 0.000 2.961 35 W HA 0.191 4.851 4.660 -0.000 0.000 0.240 35 W C 1.557 178.117 176.519 0.067 0.000 1.305 35 W CA 1.020 58.414 57.345 0.082 0.000 1.465 35 W CB -1.195 28.341 29.460 0.126 0.000 1.135 35 W HN 0.367 nan 8.180 nan 0.000 0.688 36 G N -0.093 108.857 108.800 0.250 0.000 2.159 36 G HA2 -0.286 3.672 3.960 -0.004 0.000 0.256 36 G HA3 -0.286 3.672 3.960 -0.004 0.000 0.256 36 G C 0.050 175.028 174.900 0.129 0.000 0.977 36 G CA -0.185 45.004 45.100 0.149 0.000 0.652 36 G HN 0.044 nan 8.290 nan 0.000 0.531 37 L N 0.886 122.221 121.223 0.187 0.000 2.533 37 L HA 0.386 4.724 4.340 -0.004 0.000 0.239 37 L C 1.796 178.705 176.870 0.066 0.000 1.376 37 L CA 0.423 55.330 54.840 0.112 0.000 1.240 37 L CB 0.083 42.236 42.059 0.156 0.000 1.487 37 L HN 0.245 nan 8.230 nan 0.000 0.419 38 K N 0.261 120.685 120.400 0.040 0.000 2.127 38 K HA -0.197 4.120 4.320 -0.004 0.000 0.208 38 K C 2.230 178.833 176.600 0.005 0.000 1.047 38 K CA 1.373 57.672 56.287 0.019 0.000 0.927 38 K CB 0.042 32.543 32.500 0.002 0.000 0.716 38 K HN 0.258 nan 8.250 nan 0.000 0.450 39 R N -0.117 120.373 120.500 -0.016 0.000 2.119 39 R HA -0.036 4.301 4.340 -0.004 0.000 0.222 39 R C 1.712 178.012 176.300 -0.000 0.000 1.088 39 R CA 0.823 56.912 56.100 -0.019 0.000 0.984 39 R CB -0.115 30.162 30.300 -0.040 0.000 0.884 39 R HN 0.156 nan 8.270 nan 0.000 0.447 40 L N 1.270 122.470 121.223 -0.039 0.000 2.179 40 L HA -0.066 4.272 4.340 -0.004 0.000 0.208 40 L C 2.026 178.965 176.870 0.116 0.000 1.096 40 L CA 1.552 56.349 54.840 -0.072 0.000 0.779 40 L CB -1.147 40.542 42.059 -0.618 0.000 0.922 40 L HN 0.225 nan 8.230 nan 0.000 0.443 41 N N -0.380 118.413 118.700 0.155 0.000 2.084 41 N HA -0.207 4.530 4.740 -0.004 0.000 0.190 41 N C 1.478 177.044 175.510 0.095 0.000 1.030 41 N CA 1.671 54.825 53.050 0.173 0.000 0.849 41 N CB -0.021 38.519 38.487 0.089 0.000 1.012 41 N HN 0.195 nan 8.380 nan 0.000 0.423 42 D N -0.295 120.127 120.400 0.037 0.000 2.104 42 D HA -0.128 4.509 4.640 -0.004 0.000 0.194 42 D C 2.010 178.330 176.300 0.033 0.000 0.994 42 D CA 0.965 54.982 54.000 0.028 0.000 0.830 42 D CB -0.530 40.262 40.800 -0.014 0.000 0.959 42 D HN 0.158 nan 8.370 nan 0.000 0.452 43 V N 0.372 120.256 119.914 -0.051 0.000 2.379 43 V HA -0.186 3.932 4.120 -0.004 0.000 0.245 43 V C 2.378 178.326 176.094 -0.243 0.000 1.044 43 V CA 1.600 63.752 62.300 -0.246 0.000 1.036 43 V CB -0.232 31.290 31.823 -0.501 0.000 0.664 43 V HN 0.082 nan 8.190 nan 0.000 0.453 44 E N -0.794 119.366 120.200 -0.065 0.000 2.106 44 E HA -0.239 4.108 4.350 -0.004 0.000 0.192 44 E C 2.032 178.618 176.600 -0.023 0.000 0.984 44 E CA 1.327 57.744 56.400 0.029 0.000 0.806 44 E CB -0.368 29.569 29.700 0.395 0.000 0.750 44 E HN 0.675 nan 8.360 nan 0.000 0.458 45 Y N 0.099 120.349 120.300 -0.083 0.000 2.128 45 Y HA -0.285 4.263 4.550 -0.004 0.000 0.284 45 Y C 2.292 178.137 175.900 -0.093 0.000 1.154 45 Y CA 2.510 60.544 58.100 -0.108 0.000 1.149 45 Y CB -0.668 37.726 38.460 -0.109 0.000 0.976 45 Y HN 0.323 nan 8.280 nan 0.000 0.505 46 H N -0.202 118.770 119.070 -0.163 0.000 2.421 46 H HA -0.111 4.442 4.556 -0.004 0.000 0.298 46 H C 1.873 176.961 175.328 -0.399 0.000 1.087 46 H CA 2.190 58.081 56.048 -0.263 0.000 1.330 46 H CB -0.096 29.563 29.762 -0.172 0.000 1.388 46 H HN 0.523 nan 8.280 nan 0.000 0.526 47 E N -0.488 119.372 120.200 -0.567 0.000 2.152 47 E HA -0.128 4.220 4.350 -0.004 0.000 0.192 47 E C 2.320 178.428 176.600 -0.820 0.000 0.983 47 E CA 0.693 56.556 56.400 -0.895 0.000 0.818 47 E CB -0.031 28.906 29.700 -1.272 0.000 0.758 47 E HN 0.371 nan 8.360 nan 0.000 0.467 48 S N 0.747 116.105 115.700 -0.569 0.000 2.365 48 S HA -0.156 4.311 4.470 -0.004 0.000 0.225 48 S C 1.950 176.363 174.600 -0.311 0.000 1.039 48 S CA 0.874 58.917 58.200 -0.263 0.000 1.033 48 S CB -0.060 63.125 63.200 -0.025 0.000 0.887 48 S HN 0.130 nan 8.310 nan 0.000 0.447 49 I N 1.931 122.221 120.570 -0.467 0.000 2.226 49 I HA -0.131 4.037 4.170 -0.004 0.000 0.245 49 I C 2.086 177.969 176.117 -0.390 0.000 1.100 49 I CA 1.378 62.433 61.300 -0.408 0.000 1.374 49 I CB -1.752 35.985 38.000 -0.438 0.000 1.057 49 I HN 0.245 nan 8.210 nan 0.000 0.413 50 D N 0.763 120.852 120.400 -0.518 0.000 2.104 50 D HA -0.192 4.446 4.640 -0.004 0.000 0.194 50 D C 2.128 178.095 176.300 -0.555 0.000 0.994 50 D CA 1.146 54.840 54.000 -0.510 0.000 0.830 50 D CB -0.058 40.493 40.800 -0.414 0.000 0.959 50 D HN 0.176 nan 8.370 nan 0.000 0.452 51 E N -0.277 119.714 120.200 -0.349 0.000 2.118 51 E HA -0.127 4.221 4.350 -0.004 0.000 0.195 51 E C 2.177 178.736 176.600 -0.069 0.000 0.992 51 E CA 0.598 56.927 56.400 -0.120 0.000 0.804 51 E CB -0.277 29.446 29.700 0.039 0.000 0.741 51 E HN 0.426 nan 8.360 nan 0.000 0.458 52 M N 0.170 119.695 119.600 -0.125 0.000 2.117 52 M HA -0.151 4.326 4.480 -0.004 0.000 0.262 52 M C 1.991 178.250 176.300 -0.068 0.000 1.065 52 M CA 1.389 56.642 55.300 -0.078 0.000 1.114 52 M CB -0.164 32.371 32.600 -0.108 0.000 1.361 52 M HN -0.035 nan 8.290 nan 0.000 0.408 53 K N -0.564 119.751 120.400 -0.142 0.000 2.063 53 K HA -0.175 4.143 4.320 -0.004 0.000 0.208 53 K C 1.687 178.276 176.600 -0.019 0.000 1.048 53 K CA 1.551 57.775 56.287 -0.105 0.000 0.928 53 K CB -0.544 31.863 32.500 -0.154 0.000 0.713 53 K HN 0.589 nan 8.250 nan 0.000 0.442 54 H N 0.396 119.430 119.070 -0.059 0.000 2.290 54 H HA -0.111 4.442 4.556 -0.004 0.000 0.298 54 H C 2.313 177.594 175.328 -0.078 0.000 1.087 54 H CA 0.825 56.809 56.048 -0.106 0.000 1.291 54 H CB -0.028 29.739 29.762 0.009 0.000 1.369 54 H HN 0.289 nan 8.280 nan 0.000 0.492 55 A N 1.056 124.000 122.820 0.207 0.000 1.883 55 A HA -0.274 4.044 4.320 -0.004 0.000 0.217 55 A C 2.059 179.726 177.584 0.138 0.000 1.186 55 A CA 2.058 54.231 52.037 0.227 0.000 0.624 55 A CB -0.579 18.509 19.000 0.147 0.000 0.822 55 A HN 0.419 nan 8.150 nan 0.000 0.444 56 D N -0.654 119.782 120.400 0.059 0.000 2.116 56 D HA -0.177 4.461 4.640 -0.004 0.000 0.193 56 D C 2.167 178.479 176.300 0.019 0.000 0.998 56 D CA 1.513 55.532 54.000 0.031 0.000 0.836 56 D CB -0.226 40.575 40.800 0.001 0.000 0.951 56 D HN 0.467 nan 8.370 nan 0.000 0.449 57 R N -1.235 119.242 120.500 -0.039 0.000 2.083 57 R HA -0.169 4.169 4.340 -0.004 0.000 0.237 57 R C 2.513 178.774 176.300 -0.065 0.000 1.137 57 R CA 1.397 57.436 56.100 -0.102 0.000 0.951 57 R CB -0.487 29.692 30.300 -0.201 0.000 0.851 57 R HN 0.322 nan 8.270 nan 0.000 0.434 58 Y N 0.796 121.132 120.300 0.059 0.000 2.128 58 Y HA -0.209 4.339 4.550 -0.004 0.000 0.284 58 Y C 2.197 178.132 175.900 0.058 0.000 1.154 58 Y CA 1.114 59.249 58.100 0.058 0.000 1.149 58 Y CB -0.539 37.955 38.460 0.056 0.000 0.976 58 Y HN 0.017 nan 8.280 nan 0.000 0.505 59 I N -0.072 120.623 120.570 0.208 0.000 2.163 59 I HA -0.304 3.864 4.170 -0.004 0.000 0.243 59 I C 2.228 178.413 176.117 0.114 0.000 1.085 59 I CA 1.668 63.048 61.300 0.133 0.000 1.347 59 I CB -0.405 37.651 38.000 0.093 0.000 1.044 59 I HN 0.283 nan 8.210 nan 0.000 0.408 60 E N 0.106 120.364 120.200 0.096 0.000 2.150 60 E HA -0.243 4.105 4.350 -0.004 0.000 0.193 60 E C 2.201 178.885 176.600 0.140 0.000 0.985 60 E CA 0.786 57.240 56.400 0.090 0.000 0.814 60 E CB -0.037 29.691 29.700 0.047 0.000 0.752 60 E HN 0.258 nan 8.360 nan 0.000 0.466 61 R N 1.311 121.901 120.500 0.149 0.000 2.062 61 R HA -0.031 4.307 4.340 -0.004 0.000 0.229 61 R C 2.102 178.532 176.300 0.218 0.000 1.128 61 R CA 1.001 57.226 56.100 0.209 0.000 0.960 61 R CB -0.466 29.941 30.300 0.179 0.000 0.855 61 R HN 0.091 nan 8.270 nan 0.000 0.432 62 I N 0.341 121.013 120.570 0.170 0.000 2.151 62 I HA -0.298 3.870 4.170 -0.004 0.000 0.243 62 I C 1.723 177.894 176.117 0.091 0.000 1.080 62 I CA 0.922 62.292 61.300 0.117 0.000 1.339 62 I CB -0.340 37.719 38.000 0.098 0.000 1.039 62 I HN 0.183 nan 8.210 nan 0.000 0.409 63 L N -0.045 121.244 121.223 0.109 0.000 2.046 63 L HA -0.219 4.119 4.340 -0.004 0.000 0.208 63 L C 2.317 179.257 176.870 0.115 0.000 1.077 63 L CA 1.821 56.716 54.840 0.093 0.000 0.747 63 L CB -1.274 40.842 42.059 0.096 0.000 0.896 63 L HN 0.222 nan 8.230 nan 0.000 0.432 64 F N -0.071 119.899 119.950 0.033 0.000 2.186 64 F HA -0.158 4.367 4.527 -0.004 0.000 0.299 64 F C 2.011 177.829 175.800 0.030 0.000 1.090 64 F CA 1.341 59.358 58.000 0.029 0.000 1.307 64 F CB -0.299 38.718 39.000 0.029 0.000 1.019 64 F HN -0.011 nan 8.300 nan 0.000 0.489 65 L N 0.462 121.572 121.223 -0.188 0.000 2.610 65 L HA -0.010 4.328 4.340 -0.004 0.000 0.232 65 L C 0.416 177.181 176.870 -0.175 0.000 1.149 65 L CA 0.822 55.502 54.840 -0.266 0.000 0.872 65 L CB -0.855 41.164 42.059 -0.066 0.000 0.992 65 L HN 0.241 nan 8.230 nan 0.000 0.447 66 E N -0.926 119.202 120.200 -0.120 0.000 2.759 66 E HA -0.151 4.196 4.350 -0.004 0.000 0.280 66 E C 0.604 177.182 176.600 -0.036 0.000 1.009 66 E CA 0.237 56.594 56.400 -0.072 0.000 0.849 66 E CB -1.678 27.965 29.700 -0.095 0.000 1.415 66 E HN 0.613 nan 8.360 nan 0.000 0.412 67 G N -0.143 108.648 108.800 -0.016 0.000 2.552 67 G HA2 0.614 4.572 3.960 -0.004 0.000 0.318 67 G HA3 0.614 4.572 3.960 -0.004 0.000 0.318 67 G C -0.720 174.183 174.900 0.005 0.000 1.240 67 G CA -0.790 44.307 45.100 -0.005 0.000 1.002 67 G HN -0.018 nan 8.290 nan 0.000 0.493 68 L N 1.607 122.831 121.223 0.001 0.000 2.276 68 L HA 0.391 4.729 4.340 -0.004 0.000 0.286 68 L C -2.047 174.827 176.870 0.008 0.000 1.024 68 L CA -2.398 52.445 54.840 0.004 0.000 0.826 68 L CB 0.948 43.004 42.059 -0.004 0.000 1.211 68 L HN 0.214 nan 8.230 nan 0.000 0.422 69 P HA 0.099 nan 4.420 nan 0.000 0.268 69 P C -0.417 176.889 177.300 0.010 0.000 1.204 69 P CA -0.097 63.017 63.100 0.023 0.000 0.768 69 P CB 0.502 32.227 31.700 0.041 0.000 0.842 70 N N 3.240 121.941 118.700 0.001 0.000 2.511 70 N HA 0.176 4.914 4.740 -0.004 0.000 0.249 70 N C -0.446 175.061 175.510 -0.005 0.000 0.971 70 N CA -0.277 52.768 53.050 -0.007 0.000 0.938 70 N CB 0.094 38.569 38.487 -0.019 0.000 1.131 70 N HN 0.098 nan 8.380 nan 0.000 0.505 71 L N 2.392 123.614 121.223 -0.002 0.000 2.728 71 L HA 0.315 4.652 4.340 -0.004 0.000 0.238 71 L C 1.967 178.832 176.870 -0.008 0.000 1.143 71 L CA 0.082 54.921 54.840 -0.002 0.000 0.937 71 L CB 0.152 42.212 42.059 0.003 0.000 1.225 71 L HN 0.484 nan 8.230 nan 0.000 0.507 72 Q N 0.194 119.988 119.800 -0.011 0.000 2.049 72 Q HA 0.008 4.346 4.340 -0.004 0.000 0.198 72 Q C -0.022 175.969 176.000 -0.015 0.000 0.971 72 Q CA 1.076 56.871 55.803 -0.013 0.000 0.833 72 Q CB 0.212 28.941 28.738 -0.014 0.000 0.896 72 Q HN 0.398 nan 8.270 nan 0.000 0.434 73 D N 0.625 121.015 120.400 -0.017 0.000 2.264 73 D HA 0.265 4.903 4.640 -0.004 0.000 0.250 73 D C -0.525 175.764 176.300 -0.017 0.000 1.113 73 D CA -0.254 53.735 54.000 -0.019 0.000 0.871 73 D CB 1.354 42.141 40.800 -0.022 0.000 1.167 73 D HN -0.033 nan 8.370 nan 0.000 0.447 74 L N 1.908 123.121 121.223 -0.017 0.000 2.356 74 L HA 0.490 4.828 4.340 -0.004 0.000 0.277 74 L C 0.604 177.464 176.870 -0.017 0.000 0.996 74 L CA -0.377 54.453 54.840 -0.016 0.000 0.822 74 L CB 1.772 43.820 42.059 -0.017 0.000 1.256 74 L HN 0.425 nan 8.230 nan 0.000 0.413 75 G N 2.717 111.507 108.800 -0.016 0.000 2.712 75 G HA2 0.057 4.015 3.960 -0.004 0.000 0.258 75 G HA3 0.057 4.015 3.960 -0.004 0.000 0.258 75 G C -0.379 174.510 174.900 -0.017 0.000 1.241 75 G CA -0.590 44.501 45.100 -0.016 0.000 0.923 75 G HN 0.612 nan 8.290 nan 0.000 0.548 76 K N -0.036 120.354 120.400 -0.015 0.000 2.402 76 K HA 0.080 4.398 4.320 -0.004 0.000 0.285 76 K C -0.405 176.181 176.600 -0.023 0.000 1.054 76 K CA -0.413 55.864 56.287 -0.016 0.000 1.001 76 K CB 0.334 32.828 32.500 -0.010 0.000 0.946 76 K HN 0.050 nan 8.250 nan 0.000 0.473 77 L N 3.991 125.196 121.223 -0.030 0.000 2.367 77 L HA 0.092 4.429 4.340 -0.004 0.000 0.275 77 L C 0.325 177.176 176.870 -0.032 0.000 1.129 77 L CA 0.306 55.117 54.840 -0.048 0.000 0.839 77 L CB 0.429 42.454 42.059 -0.057 0.000 1.133 77 L HN 0.503 nan 8.230 nan 0.000 0.453 78 N N 3.865 122.548 118.700 -0.029 0.000 2.564 78 N HA 0.344 5.082 4.740 -0.004 0.000 0.248 78 N C -1.145 174.391 175.510 0.044 0.000 0.986 78 N CA -0.348 52.708 53.050 0.009 0.000 0.921 78 N CB 0.491 38.990 38.487 0.020 0.000 1.136 78 N HN 0.329 nan 8.380 nan 0.000 0.509 79 I N 1.925 122.532 120.570 0.062 0.000 2.353 79 I HA 0.481 4.648 4.170 -0.004 0.000 0.293 79 I C 1.262 177.498 176.117 0.197 0.000 0.992 79 I CA -0.304 61.091 61.300 0.160 0.000 1.268 79 I CB 1.590 39.625 38.000 0.058 0.000 1.387 79 I HN 0.545 nan 8.210 nan 0.000 0.478 80 G N 3.800 112.759 108.800 0.265 0.000 2.557 80 G HA2 0.345 4.302 3.960 -0.004 0.000 0.292 80 G HA3 0.345 4.302 3.960 -0.004 0.000 0.292 80 G C 0.284 175.258 174.900 0.123 0.000 1.237 80 G CA -0.213 44.957 45.100 0.116 0.000 0.978 80 G HN 0.691 nan 8.290 nan 0.000 0.498 81 E N -1.261 119.011 120.200 0.121 0.000 2.431 81 E HA 0.135 4.482 4.350 -0.004 0.000 0.200 81 E C -0.452 176.284 176.600 0.226 0.000 0.995 81 E CA 0.314 56.815 56.400 0.170 0.000 0.915 81 E CB 0.537 30.304 29.700 0.113 0.000 0.930 81 E HN 0.719 nan 8.360 nan 0.000 0.496 82 D N -2.228 118.267 120.400 0.159 0.000 2.581 82 D HA 0.163 4.801 4.640 -0.004 0.000 0.232 82 D C 0.831 177.243 176.300 0.187 0.000 1.143 82 D CA -0.800 53.266 54.000 0.111 0.000 0.881 82 D CB 1.415 42.211 40.800 -0.006 0.000 1.500 82 D HN -0.291 nan 8.370 nan 0.000 0.458 83 V N 0.267 120.333 119.914 0.254 0.000 2.233 83 V HA -0.341 3.777 4.120 -0.004 0.000 0.252 83 V C 2.322 178.517 176.094 0.168 0.000 1.063 83 V CA 2.504 65.025 62.300 0.367 0.000 1.032 83 V CB -0.807 31.193 31.823 0.296 0.000 0.645 83 V HN 0.783 nan 8.190 nan 0.000 0.446 84 E N -0.279 119.948 120.200 0.045 0.000 2.023 84 E HA -0.306 4.042 4.350 -0.004 0.000 0.196 84 E C 2.364 178.969 176.600 0.009 0.000 1.003 84 E CA 1.747 58.135 56.400 -0.021 0.000 0.809 84 E CB -0.200 29.463 29.700 -0.061 0.000 0.755 84 E HN 0.713 nan 8.360 nan 0.000 0.449 85 E N 0.043 120.256 120.200 0.022 0.000 2.130 85 E HA -0.248 4.100 4.350 -0.004 0.000 0.196 85 E C 2.272 178.888 176.600 0.027 0.000 0.998 85 E CA 2.074 58.490 56.400 0.027 0.000 0.806 85 E CB -0.127 29.595 29.700 0.036 0.000 0.738 85 E HN 0.410 nan 8.360 nan 0.000 0.459 86 M N -0.776 118.822 119.600 -0.003 0.000 2.156 86 M HA -0.083 4.394 4.480 -0.004 0.000 0.264 86 M C 1.970 178.246 176.300 -0.040 0.000 1.067 86 M CA 0.897 56.093 55.300 -0.174 0.000 1.131 86 M CB -0.380 31.801 32.600 -0.698 0.000 1.368 86 M HN 0.054 nan 8.290 nan 0.000 0.416 87 L N 1.035 122.304 121.223 0.077 0.000 2.042 87 L HA -0.066 4.272 4.340 -0.004 0.000 0.210 87 L C 2.794 179.717 176.870 0.088 0.000 1.076 87 L CA 1.826 56.744 54.840 0.130 0.000 0.749 87 L CB -1.328 40.771 42.059 0.067 0.000 0.893 87 L HN 0.385 nan 8.230 nan 0.000 0.432 88 R N -1.394 119.133 120.500 0.045 0.000 2.120 88 R HA -0.145 4.192 4.340 -0.004 0.000 0.234 88 R C 2.590 178.922 176.300 0.053 0.000 1.123 88 R CA 1.365 57.485 56.100 0.034 0.000 0.975 88 R CB -0.148 30.159 30.300 0.013 0.000 0.866 88 R HN 0.307 nan 8.270 nan 0.000 0.446 89 S N 0.362 116.105 115.700 0.072 0.000 2.368 89 S HA -0.131 4.336 4.470 -0.004 0.000 0.224 89 S C 1.238 175.877 174.600 0.066 0.000 1.029 89 S CA 1.458 59.706 58.200 0.080 0.000 0.988 89 S CB -0.143 63.132 63.200 0.126 0.000 0.838 89 S HN 0.305 nan 8.310 nan 0.000 0.462 90 D N 1.220 121.672 120.400 0.088 0.000 2.117 90 D HA -0.088 4.550 4.640 -0.004 0.000 0.197 90 D C 1.932 178.271 176.300 0.066 0.000 0.987 90 D CA 0.903 54.904 54.000 0.001 0.000 0.829 90 D CB -0.581 40.252 40.800 0.056 0.000 0.961 90 D HN 0.362 nan 8.370 nan 0.000 0.460 91 L N 1.249 122.538 121.223 0.110 0.000 2.012 91 L HA -0.126 4.212 4.340 -0.004 0.000 0.210 91 L C 2.166 179.085 176.870 0.083 0.000 1.073 91 L CA 2.036 56.944 54.840 0.113 0.000 0.748 91 L CB -0.903 41.209 42.059 0.087 0.000 0.891 91 L HN -0.016 nan 8.230 nan 0.000 0.431 92 A N -0.907 121.948 122.820 0.058 0.000 1.972 92 A HA -0.195 4.122 4.320 -0.004 0.000 0.219 92 A C 2.249 179.860 177.584 0.045 0.000 1.169 92 A CA 1.924 53.988 52.037 0.045 0.000 0.635 92 A CB -0.930 18.090 19.000 0.034 0.000 0.810 92 A HN 0.521 nan 8.150 nan 0.000 0.446 93 L N -0.450 120.795 121.223 0.037 0.000 2.072 93 L HA -0.066 4.272 4.340 -0.004 0.000 0.205 93 L C 2.230 179.140 176.870 0.067 0.000 1.079 93 L CA 1.910 56.766 54.840 0.027 0.000 0.752 93 L CB -0.454 41.591 42.059 -0.024 0.000 0.906 93 L HN 0.332 nan 8.230 nan 0.000 0.436 94 E N -0.319 119.943 120.200 0.104 0.000 2.051 94 E HA -0.210 4.138 4.350 -0.004 0.000 0.192 94 E C 2.209 178.885 176.600 0.127 0.000 0.991 94 E CA 1.156 57.656 56.400 0.167 0.000 0.799 94 E CB -0.413 29.429 29.700 0.237 0.000 0.748 94 E HN 0.313 nan 8.360 nan 0.000 0.449 95 L N 1.831 123.113 121.223 0.099 0.000 2.042 95 L HA -0.185 4.153 4.340 -0.004 0.000 0.210 95 L C 1.927 178.834 176.870 0.062 0.000 1.076 95 L CA 1.691 56.577 54.840 0.076 0.000 0.749 95 L CB -0.970 41.126 42.059 0.062 0.000 0.893 95 L HN 0.024 nan 8.230 nan 0.000 0.432 96 D N -0.846 119.587 120.400 0.056 0.000 2.117 96 D HA -0.121 4.516 4.640 -0.004 0.000 0.197 96 D C 2.138 178.469 176.300 0.051 0.000 0.987 96 D CA 1.371 55.398 54.000 0.046 0.000 0.829 96 D CB -0.290 40.532 40.800 0.036 0.000 0.961 96 D HN 0.377 nan 8.370 nan 0.000 0.460 97 G N 0.651 109.491 108.800 0.067 0.000 2.422 97 G HA2 -0.184 3.774 3.960 -0.004 0.000 0.218 97 G HA3 -0.184 3.774 3.960 -0.004 0.000 0.218 97 G C 1.701 176.642 174.900 0.068 0.000 1.146 97 G CA 1.172 46.317 45.100 0.075 0.000 0.769 97 G HN 0.389 nan 8.290 nan 0.000 0.547 98 A N 0.828 123.691 122.820 0.071 0.000 1.902 98 A HA 0.016 4.334 4.320 -0.004 0.000 0.217 98 A C 2.284 179.890 177.584 0.037 0.000 1.181 98 A CA 1.922 53.992 52.037 0.055 0.000 0.623 98 A CB -0.355 18.681 19.000 0.060 0.000 0.818 98 A HN 0.371 nan 8.150 nan 0.000 0.443 99 K N -0.096 120.327 120.400 0.038 0.000 2.020 99 K HA -0.219 4.099 4.320 -0.004 0.000 0.212 99 K C 1.831 178.446 176.600 0.025 0.000 1.050 99 K CA 1.998 58.303 56.287 0.030 0.000 0.929 99 K CB -0.423 32.097 32.500 0.032 0.000 0.714 99 K HN 0.653 nan 8.250 nan 0.000 0.443 100 N N 0.729 119.449 118.700 0.033 0.000 2.166 100 N HA -0.146 4.591 4.740 -0.004 0.000 0.186 100 N C 1.922 177.429 175.510 -0.004 0.000 1.019 100 N CA 0.666 53.739 53.050 0.038 0.000 0.856 100 N CB -0.096 38.421 38.487 0.050 0.000 0.993 100 N HN 0.057 nan 8.380 nan 0.000 0.426 101 L N 1.121 122.345 121.223 0.001 0.000 2.017 101 L HA -0.136 4.201 4.340 -0.004 0.000 0.208 101 L C 2.473 179.315 176.870 -0.047 0.000 1.073 101 L CA 1.192 56.023 54.840 -0.015 0.000 0.745 101 L CB -0.206 41.862 42.059 0.014 0.000 0.894 101 L HN 0.166 nan 8.230 nan 0.000 0.432 102 R N -0.450 120.034 120.500 -0.027 0.000 2.083 102 R HA -0.239 4.098 4.340 -0.004 0.000 0.237 102 R C 2.159 178.423 176.300 -0.061 0.000 1.137 102 R CA 1.765 57.848 56.100 -0.030 0.000 0.951 102 R CB -0.513 29.783 30.300 -0.007 0.000 0.851 102 R HN 0.457 nan 8.270 nan 0.000 0.434 103 E N 0.759 120.916 120.200 -0.071 0.000 2.031 103 E HA -0.195 4.153 4.350 -0.004 0.000 0.193 103 E C 2.029 178.446 176.600 -0.305 0.000 0.994 103 E CA 1.257 57.596 56.400 -0.101 0.000 0.800 103 E CB -0.051 29.641 29.700 -0.014 0.000 0.752 103 E HN 0.360 nan 8.360 nan 0.000 0.447 104 A N 0.875 123.388 122.820 -0.512 0.000 1.933 104 A HA -0.163 4.154 4.320 -0.004 0.000 0.218 104 A C 2.147 179.534 177.584 -0.327 0.000 1.175 104 A CA 1.224 52.770 52.037 -0.819 0.000 0.628 104 A CB -0.569 18.066 19.000 -0.608 0.000 0.814 104 A HN 0.324 nan 8.150 nan 0.000 0.444 105 I N -0.448 120.018 120.570 -0.174 0.000 2.252 105 I HA -0.186 3.982 4.170 -0.004 0.000 0.245 105 I C 2.688 178.759 176.117 -0.076 0.000 1.102 105 I CA 1.153 62.403 61.300 -0.084 0.000 1.385 105 I CB -0.487 37.487 38.000 -0.044 0.000 1.064 105 I HN 0.393 nan 8.210 nan 0.000 0.414 106 G N -0.338 108.420 108.800 -0.071 0.000 2.422 106 G HA2 -0.324 3.634 3.960 -0.004 0.000 0.218 106 G HA3 -0.324 3.634 3.960 -0.004 0.000 0.218 106 G C 1.629 176.493 174.900 -0.061 0.000 1.146 106 G CA 0.677 45.749 45.100 -0.048 0.000 0.769 106 G HN 0.371 nan 8.290 nan 0.000 0.547 107 Y N 1.919 122.123 120.300 -0.159 0.000 2.163 107 Y HA 0.090 4.638 4.550 -0.004 0.000 0.288 107 Y C 2.929 178.756 175.900 -0.123 0.000 1.136 107 Y CA 1.295 59.326 58.100 -0.116 0.000 1.147 107 Y CB -0.416 37.999 38.460 -0.074 0.000 0.987 107 Y HN 0.244 nan 8.280 nan 0.000 0.509 108 A N 0.024 122.745 122.820 -0.164 0.000 1.917 108 A HA -0.323 3.995 4.320 -0.004 0.000 0.219 108 A C 1.943 179.294 177.584 -0.388 0.000 1.182 108 A CA 2.348 54.250 52.037 -0.225 0.000 0.633 108 A CB -1.294 17.653 19.000 -0.089 0.000 0.819 108 A HN 0.657 nan 8.150 nan 0.000 0.448 109 D N -0.436 119.788 120.400 -0.295 0.000 2.144 109 D HA -0.145 4.493 4.640 -0.004 0.000 0.199 109 D C 2.174 178.203 176.300 -0.452 0.000 0.984 109 D CA 1.863 55.691 54.000 -0.286 0.000 0.834 109 D CB 0.005 40.767 40.800 -0.063 0.000 0.955 109 D HN 0.527 nan 8.370 nan 0.000 0.465 110 S N -0.598 114.826 115.700 -0.459 0.000 2.496 110 S HA -0.073 4.395 4.470 -0.004 0.000 0.224 110 S C 1.805 176.007 174.600 -0.663 0.000 0.996 110 S CA 0.652 58.558 58.200 -0.490 0.000 0.927 110 S CB -0.029 62.980 63.200 -0.318 0.000 0.774 110 S HN 0.253 nan 8.310 nan 0.000 0.524 111 V N -1.954 117.531 119.914 -0.715 0.000 3.514 111 V HA 0.433 4.550 4.120 -0.004 0.000 0.301 111 V C 0.343 176.199 176.094 -0.397 0.000 1.346 111 V CA -0.019 61.977 62.300 -0.506 0.000 1.156 111 V CB -2.134 29.455 31.823 -0.389 0.000 1.029 111 V HN 0.586 nan 8.190 nan 0.000 0.428 112 H N -1.101 117.661 119.070 -0.513 0.000 3.080 112 H HA -0.159 4.394 4.556 -0.004 0.000 0.254 112 H C 0.435 175.290 175.328 -0.789 0.000 1.179 112 H CA 1.058 56.619 56.048 -0.812 0.000 1.144 112 H CB -1.627 27.970 29.762 -0.275 0.000 1.261 112 H HN 0.633 nan 8.280 nan 0.000 0.333 113 D N 0.225 120.326 120.400 -0.499 0.000 2.619 113 D HA 0.052 4.690 4.640 -0.004 0.000 0.224 113 D C 0.638 176.806 176.300 -0.220 0.000 1.133 113 D CA -0.133 53.723 54.000 -0.241 0.000 1.017 113 D CB -0.340 40.402 40.800 -0.097 0.000 1.077 113 D HN 0.364 nan 8.370 nan 0.000 0.503 114 Y N 0.660 120.988 120.300 0.046 0.000 2.274 114 Y HA -0.151 4.397 4.550 -0.004 0.000 0.290 114 Y C 2.342 178.262 175.900 0.032 0.000 1.145 114 Y CA 0.772 58.891 58.100 0.031 0.000 1.203 114 Y CB -0.543 37.940 38.460 0.038 0.000 0.984 114 Y HN 0.303 nan 8.280 nan 0.000 0.533 115 V N -1.540 118.477 119.914 0.172 0.000 2.488 115 V HA -0.174 3.944 4.120 -0.004 0.000 0.246 115 V C 2.045 178.193 176.094 0.090 0.000 1.046 115 V CA 2.163 64.534 62.300 0.118 0.000 1.053 115 V CB -0.578 31.305 31.823 0.100 0.000 0.679 115 V HN 0.346 nan 8.190 nan 0.000 0.458 116 S N 0.452 116.208 115.700 0.093 0.000 2.359 116 S HA -0.254 4.213 4.470 -0.004 0.000 0.224 116 S C 2.025 176.664 174.600 0.065 0.000 1.035 116 S CA 2.242 60.495 58.200 0.088 0.000 1.018 116 S CB -0.590 62.668 63.200 0.097 0.000 0.876 116 S HN 0.758 nan 8.310 nan 0.000 0.448 117 R N 1.186 121.716 120.500 0.051 0.000 2.091 117 R HA -0.174 4.164 4.340 -0.004 0.000 0.238 117 R C 1.957 178.285 176.300 0.048 0.000 1.136 117 R CA 2.001 58.126 56.100 0.042 0.000 0.959 117 R CB -0.438 29.893 30.300 0.052 0.000 0.856 117 R HN 0.402 nan 8.270 nan 0.000 0.437 118 D N -0.145 120.293 120.400 0.063 0.000 2.117 118 D HA -0.220 4.418 4.640 -0.004 0.000 0.198 118 D C 2.092 178.399 176.300 0.012 0.000 0.982 118 D CA 1.597 55.621 54.000 0.041 0.000 0.828 118 D CB -0.055 40.774 40.800 0.048 0.000 0.967 118 D HN 0.299 nan 8.370 nan 0.000 0.464 119 M N -0.403 119.202 119.600 0.008 0.000 2.080 119 M HA -0.217 4.261 4.480 -0.004 0.000 0.260 119 M C 1.908 178.177 176.300 -0.051 0.000 1.068 119 M CA 1.522 56.804 55.300 -0.030 0.000 1.109 119 M CB -0.134 32.448 32.600 -0.031 0.000 1.342 119 M HN 0.133 nan 8.290 nan 0.000 0.405 120 M N -0.116 119.479 119.600 -0.007 0.000 2.175 120 M HA -0.145 4.333 4.480 -0.004 0.000 0.264 120 M C 2.029 178.313 176.300 -0.026 0.000 1.063 120 M CA 1.398 56.699 55.300 0.001 0.000 1.119 120 M CB -0.449 32.182 32.600 0.051 0.000 1.377 120 M HN 0.352 nan 8.290 nan 0.000 0.415 121 I N 0.014 120.574 120.570 -0.016 0.000 2.315 121 I HA -0.254 3.914 4.170 -0.004 0.000 0.248 121 I C 2.320 178.418 176.117 -0.033 0.000 1.117 121 I CA 1.277 62.566 61.300 -0.018 0.000 1.404 121 I CB -0.343 37.655 38.000 -0.003 0.000 1.071 121 I HN 0.338 nan 8.210 nan 0.000 0.419 122 E N 0.902 121.077 120.200 -0.040 0.000 2.051 122 E HA -0.215 4.133 4.350 -0.004 0.000 0.192 122 E C 2.326 178.881 176.600 -0.075 0.000 0.991 122 E CA 1.314 57.688 56.400 -0.043 0.000 0.799 122 E CB -0.038 29.640 29.700 -0.037 0.000 0.748 122 E HN 0.472 nan 8.360 nan 0.000 0.449 123 I N 0.751 121.233 120.570 -0.147 0.000 2.226 123 I HA -0.271 3.897 4.170 -0.004 0.000 0.245 123 I C 2.482 178.477 176.117 -0.205 0.000 1.100 123 I CA 0.527 61.637 61.300 -0.316 0.000 1.374 123 I CB -0.161 37.554 38.000 -0.476 0.000 1.057 123 I HN 0.169 nan 8.210 nan 0.000 0.413 124 L N 1.043 122.202 121.223 -0.106 0.000 2.083 124 L HA -0.203 4.135 4.340 -0.004 0.000 0.209 124 L C 2.589 179.433 176.870 -0.044 0.000 1.083 124 L CA 1.761 56.569 54.840 -0.053 0.000 0.752 124 L CB -0.745 41.300 42.059 -0.024 0.000 0.899 124 L HN 0.104 nan 8.230 nan 0.000 0.433 125 R N -0.684 119.791 120.500 -0.043 0.000 2.096 125 R HA -0.177 4.161 4.340 -0.004 0.000 0.235 125 R C 1.812 178.081 176.300 -0.053 0.000 1.127 125 R CA 1.780 57.862 56.100 -0.031 0.000 0.968 125 R CB -0.244 30.044 30.300 -0.020 0.000 0.861 125 R HN 0.421 nan 8.270 nan 0.000 0.440 126 D N 0.299 120.655 120.400 -0.074 0.000 2.144 126 D HA -0.142 4.496 4.640 -0.004 0.000 0.200 126 D C 1.832 177.912 176.300 -0.366 0.000 0.978 126 D CA 1.005 54.917 54.000 -0.147 0.000 0.833 126 D CB -0.069 40.748 40.800 0.027 0.000 0.961 126 D HN 0.245 nan 8.370 nan 0.000 0.470 127 E N 0.706 120.790 120.200 -0.194 0.000 2.047 127 E HA -0.164 4.184 4.350 -0.004 0.000 0.191 127 E C 2.060 178.654 176.600 -0.009 0.000 0.987 127 E CA 0.613 56.959 56.400 -0.090 0.000 0.799 127 E CB -0.357 29.378 29.700 0.060 0.000 0.752 127 E HN 0.352 nan 8.360 nan 0.000 0.449 128 E N 0.302 120.501 120.200 -0.002 0.000 2.097 128 E HA -0.164 4.184 4.350 -0.004 0.000 0.196 128 E C 2.041 178.676 176.600 0.059 0.000 1.000 128 E CA 1.561 57.984 56.400 0.038 0.000 0.804 128 E CB -0.507 29.205 29.700 0.020 0.000 0.740 128 E HN 0.326 nan 8.360 nan 0.000 0.454 129 G N -0.916 107.891 108.800 0.011 0.000 2.421 129 G HA2 -0.299 3.659 3.960 -0.004 0.000 0.216 129 G HA3 -0.299 3.659 3.960 -0.004 0.000 0.216 129 G C 1.091 176.118 174.900 0.211 0.000 1.171 129 G CA 1.279 46.422 45.100 0.071 0.000 0.775 129 G HN 0.416 nan 8.290 nan 0.000 0.543 130 H N 0.058 119.245 119.070 0.196 0.000 2.352 130 H HA -0.004 4.549 4.556 -0.004 0.000 0.299 130 H C 2.642 178.161 175.328 0.318 0.000 1.097 130 H CA 0.861 57.068 56.048 0.264 0.000 1.311 130 H CB 0.001 29.918 29.762 0.258 0.000 1.377 130 H HN 0.307 nan 8.280 nan 0.000 0.504 131 I N 0.610 121.391 120.570 0.350 0.000 2.163 131 I HA -0.281 3.886 4.170 -0.004 0.000 0.243 131 I C 2.403 178.647 176.117 0.213 0.000 1.085 131 I CA 1.501 62.952 61.300 0.251 0.000 1.347 131 I CB -0.178 37.923 38.000 0.168 0.000 1.044 131 I HN 0.269 nan 8.210 nan 0.000 0.408 132 D N -0.028 120.490 120.400 0.197 0.000 2.133 132 D HA -0.281 4.357 4.640 -0.004 0.000 0.195 132 D C 1.912 178.327 176.300 0.191 0.000 0.997 132 D CA 1.392 55.489 54.000 0.161 0.000 0.840 132 D CB -0.222 40.666 40.800 0.146 0.000 0.947 132 D HN 0.407 nan 8.370 nan 0.000 0.452 133 W N 0.451 121.824 121.300 0.121 0.000 2.353 133 W HA -0.163 4.496 4.660 -0.002 0.000 0.319 133 W C 2.019 178.610 176.519 0.121 0.000 1.207 133 W CA 0.953 58.370 57.345 0.120 0.000 1.291 133 W CB -0.576 28.969 29.460 0.142 0.000 1.159 133 W HN -0.028 nan 8.180 nan 0.000 0.478 134 L N 1.132 122.433 121.223 0.130 0.000 1.997 134 L HA -0.268 4.070 4.340 -0.004 0.000 0.216 134 L C 2.296 179.075 176.870 -0.151 0.000 1.074 134 L CA 2.325 57.119 54.840 -0.077 0.000 0.763 134 L CB -1.860 40.299 42.059 0.166 0.000 0.890 134 L HN 0.207 nan 8.230 nan 0.000 0.434 135 E N -1.173 119.001 120.200 -0.043 0.000 2.085 135 E HA -0.209 4.139 4.350 -0.004 0.000 0.194 135 E C 1.958 178.493 176.600 -0.109 0.000 0.994 135 E CA 1.902 58.270 56.400 -0.053 0.000 0.801 135 E CB -0.113 29.587 29.700 -0.001 0.000 0.743 135 E HN 0.530 nan 8.360 nan 0.000 0.453 136 T N 1.228 115.702 114.554 -0.134 0.000 2.737 136 T HA -0.128 4.220 4.350 -0.004 0.000 0.265 136 T C 1.602 176.173 174.700 -0.216 0.000 1.038 136 T CA 0.969 62.984 62.100 -0.141 0.000 1.144 136 T CB -0.134 68.670 68.868 -0.107 0.000 0.866 136 T HN 0.090 nan 8.240 nan 0.000 0.434 137 E N 1.314 121.275 120.200 -0.400 0.000 2.058 137 E HA -0.043 4.305 4.350 -0.004 0.000 0.194 137 E C 2.357 178.753 176.600 -0.340 0.000 0.997 137 E CA 0.808 56.981 56.400 -0.378 0.000 0.801 137 E CB -0.588 28.722 29.700 -0.651 0.000 0.746 137 E HN 0.451 nan 8.360 nan 0.000 0.450 138 L N 1.164 122.209 121.223 -0.296 0.000 2.042 138 L HA -0.217 4.120 4.340 -0.004 0.000 0.210 138 L C 2.053 178.798 176.870 -0.208 0.000 1.076 138 L CA 1.235 55.925 54.840 -0.250 0.000 0.749 138 L CB -0.374 41.589 42.059 -0.160 0.000 0.893 138 L HN 0.015 nan 8.230 nan 0.000 0.432 139 D N -0.085 120.223 120.400 -0.153 0.000 2.144 139 D HA -0.128 4.510 4.640 -0.004 0.000 0.200 139 D C 2.382 178.619 176.300 -0.105 0.000 0.978 139 D CA 0.993 54.928 54.000 -0.108 0.000 0.833 139 D CB -0.089 40.668 40.800 -0.072 0.000 0.961 139 D HN 0.255 nan 8.370 nan 0.000 0.470 140 L N 0.354 121.510 121.223 -0.112 0.000 2.093 140 L HA -0.104 4.234 4.340 -0.004 0.000 0.208 140 L C 2.416 179.236 176.870 -0.083 0.000 1.085 140 L CA 0.578 55.393 54.840 -0.041 0.000 0.755 140 L CB -0.210 41.887 42.059 0.063 0.000 0.904 140 L HN 0.030 nan 8.230 nan 0.000 0.435 141 I N -0.587 119.796 120.570 -0.311 0.000 2.208 141 I HA -0.320 3.848 4.170 -0.004 0.000 0.245 141 I C 2.758 178.772 176.117 -0.171 0.000 1.097 141 I CA 1.315 62.371 61.300 -0.406 0.000 1.363 141 I CB -0.345 37.282 38.000 -0.623 0.000 1.051 141 I HN 0.425 nan 8.210 nan 0.000 0.413 142 Q N 1.498 121.213 119.800 -0.142 0.000 2.123 142 Q HA -0.187 4.151 4.340 -0.004 0.000 0.199 142 Q C 2.058 178.028 176.000 -0.050 0.000 0.966 142 Q CA 1.446 57.197 55.803 -0.085 0.000 0.845 142 Q CB 0.115 28.806 28.738 -0.078 0.000 0.907 142 Q HN 0.496 nan 8.270 nan 0.000 0.439 143 K N 0.316 120.691 120.400 -0.042 0.000 2.031 143 K HA -0.081 4.237 4.320 -0.004 0.000 0.205 143 K C 2.175 178.772 176.600 -0.004 0.000 1.049 143 K CA 1.633 57.908 56.287 -0.019 0.000 0.939 143 K CB -0.135 32.357 32.500 -0.013 0.000 0.717 143 K HN 0.377 nan 8.250 nan 0.000 0.438 144 M N -1.233 118.374 119.600 0.011 0.000 2.465 144 M HA 0.242 4.719 4.480 -0.004 0.000 0.249 144 M C 0.310 176.627 176.300 0.028 0.000 1.130 144 M CA 0.538 55.855 55.300 0.028 0.000 1.067 144 M CB 0.776 33.408 32.600 0.054 0.000 1.394 144 M HN 0.080 nan 8.290 nan 0.000 0.483 145 G N 1.786 110.593 108.800 0.013 0.000 2.690 145 G HA2 -0.196 3.761 3.960 -0.004 0.000 0.686 145 G HA3 -0.196 3.761 3.960 -0.004 0.000 0.686 145 G C -0.419 174.501 174.900 0.033 0.000 1.277 145 G CA -0.287 44.817 45.100 0.007 0.000 0.799 145 G HN 0.340 nan 8.290 nan 0.000 0.613 146 L N 0.431 121.662 121.223 0.013 0.000 2.072 146 L HA 0.072 4.409 4.340 -0.004 0.000 0.205 146 L C 2.816 179.733 176.870 0.079 0.000 1.079 146 L CA 2.925 57.788 54.840 0.037 0.000 0.752 146 L CB -0.783 41.272 42.059 -0.007 0.000 0.906 146 L HN 0.781 nan 8.230 nan 0.000 0.436 147 Q N -0.433 119.389 119.800 0.037 0.000 2.030 147 Q HA -0.235 4.103 4.340 -0.004 0.000 0.204 147 Q C 2.068 178.087 176.000 0.033 0.000 0.986 147 Q CA 2.209 58.027 55.803 0.025 0.000 0.843 147 Q CB -0.363 28.379 28.738 0.006 0.000 0.904 147 Q HN 0.680 nan 8.270 nan 0.000 0.420 148 N N -0.464 118.260 118.700 0.040 0.000 2.166 148 N HA -0.193 4.544 4.740 -0.004 0.000 0.186 148 N C 1.671 177.203 175.510 0.038 0.000 1.019 148 N CA 0.773 53.841 53.050 0.030 0.000 0.856 148 N CB -0.138 38.367 38.487 0.031 0.000 0.993 148 N HN 0.210 nan 8.380 nan 0.000 0.426 149 Y N 1.508 121.788 120.300 -0.033 0.000 2.128 149 Y HA -0.202 4.345 4.550 -0.005 0.000 0.284 149 Y C 1.994 177.871 175.900 -0.038 0.000 1.154 149 Y CA 1.253 59.329 58.100 -0.040 0.000 1.149 149 Y CB -0.298 38.132 38.460 -0.051 0.000 0.976 149 Y HN -0.006 nan 8.280 nan 0.000 0.505 150 L N 0.835 122.078 121.223 0.033 0.000 2.017 150 L HA -0.253 4.085 4.340 -0.004 0.000 0.208 150 L C 2.631 179.445 176.870 -0.094 0.000 1.073 150 L CA 2.149 56.969 54.840 -0.032 0.000 0.745 150 L CB -1.645 40.432 42.059 0.030 0.000 0.894 150 L HN 0.431 nan 8.230 nan 0.000 0.432 151 Q N -0.599 119.164 119.800 -0.061 0.000 2.135 151 Q HA -0.214 4.124 4.340 -0.004 0.000 0.204 151 Q C 1.889 177.832 176.000 -0.095 0.000 0.981 151 Q CA 1.858 57.626 55.803 -0.059 0.000 0.856 151 Q CB -0.033 28.683 28.738 -0.035 0.000 0.902 151 Q HN 0.496 nan 8.270 nan 0.000 0.425 152 A N 0.171 122.899 122.820 -0.153 0.000 2.216 152 A HA -0.102 4.215 4.320 -0.004 0.000 0.214 152 A C 1.480 178.940 177.584 -0.206 0.000 1.160 152 A CA 0.772 52.703 52.037 -0.177 0.000 0.725 152 A CB 0.011 18.883 19.000 -0.212 0.000 0.784 152 A HN 0.418 nan 8.150 nan 0.000 0.472 153 Q N -0.944 118.720 119.800 -0.226 0.000 2.282 153 Q HA 0.297 4.635 4.340 -0.004 0.000 0.206 153 Q C 1.487 177.437 176.000 -0.082 0.000 0.878 153 Q CA 0.051 55.746 55.803 -0.180 0.000 0.944 153 Q CB -0.084 28.512 28.738 -0.237 0.000 1.100 153 Q HN 0.723 nan 8.270 nan 0.000 0.509 154 I N 0.594 121.127 120.570 -0.061 0.000 2.394 154 I HA -0.175 3.993 4.170 -0.004 0.000 0.251 154 I C 0.396 176.501 176.117 -0.019 0.000 1.136 154 I CA 1.017 62.303 61.300 -0.024 0.000 1.425 154 I CB 0.306 38.294 38.000 -0.021 0.000 1.079 154 I HN 0.013 nan 8.210 nan 0.000 0.425 155 R N 1.172 121.653 120.500 -0.031 0.000 2.637 155 R HA 0.247 4.585 4.340 -0.004 0.000 0.291 155 R C -0.408 175.875 176.300 -0.027 0.000 0.963 155 R CA -0.629 55.456 56.100 -0.024 0.000 0.901 155 R CB 1.257 31.543 30.300 -0.023 0.000 1.160 155 R HN 0.102 nan 8.270 nan 0.000 0.457 156 E N 2.228 122.414 120.200 -0.023 0.000 2.384 156 E HA -0.010 4.338 4.350 -0.004 0.000 0.266 156 E C -0.717 175.869 176.600 -0.024 0.000 1.012 156 E CA -0.202 56.184 56.400 -0.024 0.000 0.901 156 E CB 1.017 30.702 29.700 -0.025 0.000 0.967 156 E HN 0.472 nan 8.360 nan 0.000 0.435 157 E N 2.268 122.455 120.200 -0.023 0.000 2.257 157 E HA 0.163 4.511 4.350 -0.004 0.000 0.278 157 E C 0.177 176.763 176.600 -0.023 0.000 1.049 157 E CA -0.333 56.055 56.400 -0.020 0.000 0.876 157 E CB 0.709 30.402 29.700 -0.011 0.000 1.035 157 E HN 0.635 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 3.958 3.960 -0.004 0.000 0.244 158 G HA3 0.000 3.958 3.960 -0.004 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