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 3koc_1_A DATA FIRST_RESID 1 DATA SEQUENCE MRVVIQRVKG AILSVRXXXX XXXEKELEII SEIKNGLICF LGIHKNDTWE DATA SEQUENCE DALYIIRKCL NLRLWNNDNK TWDKNVKDLN YELLIVSQFT LFGNTKKGNK DATA SEQUENCE PDFHLAKEPN EALIFYNKII DEFKKQYNDD KIKIGKFGNY MNIDVTNDGP DATA SEQUENCE VTIYIDTHDI 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 0.000 176.371 176.300 0.118 0.000 1.140 1 M CA 0.000 55.436 55.300 0.227 0.000 0.988 1 M CB 0.000 32.723 32.600 0.205 0.000 1.302 2 R N 1.214 121.760 120.500 0.077 0.000 2.686 2 R HA 0.973 5.281 4.340 -0.052 0.000 0.286 2 R C -1.481 174.797 176.300 -0.038 0.000 0.969 2 R CA -1.015 55.014 56.100 -0.118 0.000 0.898 2 R CB 2.672 32.796 30.300 -0.294 0.000 1.183 2 R HN 1.064 nan 8.270 nan 0.000 0.456 3 V N 3.276 123.140 119.914 -0.083 0.000 2.808 3 V HA 0.435 4.524 4.120 -0.052 0.000 0.308 3 V C -1.202 174.942 176.094 0.082 0.000 1.099 3 V CA -0.677 61.652 62.300 0.048 0.000 0.920 3 V CB 2.391 34.269 31.823 0.092 0.000 1.014 3 V HN 0.461 nan 8.190 nan 0.000 0.425 4 V N 7.706 127.747 119.914 0.212 0.000 2.398 4 V HA 0.567 4.655 4.120 -0.052 0.000 0.286 4 V C -0.236 175.995 176.094 0.229 0.000 1.026 4 V CA -0.334 62.126 62.300 0.267 0.000 0.868 4 V CB 1.583 33.588 31.823 0.304 0.000 0.982 4 V HN 0.693 nan 8.190 nan 0.000 0.443 5 I N 5.095 125.756 120.570 0.151 0.000 2.410 5 I HA 0.482 4.621 4.170 -0.052 0.000 0.286 5 I C -0.349 175.811 176.117 0.071 0.000 1.009 5 I CA -0.372 60.977 61.300 0.080 0.000 1.111 5 I CB 1.646 39.675 38.000 0.049 0.000 1.262 5 I HN 0.537 nan 8.210 nan 0.000 0.443 6 Q N 5.289 125.125 119.800 0.059 0.000 2.333 6 Q HA 0.484 4.793 4.340 -0.052 0.000 0.267 6 Q C -0.560 175.433 176.000 -0.012 0.000 1.012 6 Q CA -0.872 54.958 55.803 0.046 0.000 0.824 6 Q CB 3.019 31.826 28.738 0.113 0.000 1.290 6 Q HN 0.470 nan 8.270 nan 0.000 0.449 7 R N 1.683 122.143 120.500 -0.067 0.000 2.438 7 R HA 0.413 4.722 4.340 -0.052 0.000 0.287 7 R C -0.643 175.638 176.300 -0.031 0.000 1.077 7 R CA -0.160 55.861 56.100 -0.132 0.000 1.034 7 R CB 0.566 30.665 30.300 -0.334 0.000 0.993 7 R HN 0.513 nan 8.270 nan 0.000 0.459 8 V N 1.054 120.991 119.914 0.038 0.000 3.049 8 V HA 0.389 4.477 4.120 -0.052 0.000 0.309 8 V C 0.151 176.261 176.094 0.028 0.000 1.148 8 V CA -0.981 61.338 62.300 0.030 0.000 0.990 8 V CB 2.367 34.195 31.823 0.009 0.000 1.039 8 V HN 0.721 nan 8.190 nan 0.000 0.430 9 K N 1.672 122.073 120.400 0.001 0.000 2.228 9 K HA 0.402 4.691 4.320 -0.052 0.000 0.202 9 K C 0.725 177.288 176.600 -0.061 0.000 1.051 9 K CA 1.294 57.559 56.287 -0.036 0.000 0.960 9 K CB 0.327 32.818 32.500 -0.016 0.000 0.743 9 K HN 1.255 nan 8.250 nan 0.000 0.458 10 G N -0.658 108.120 108.800 -0.037 0.000 2.489 10 G HA2 0.557 4.486 3.960 -0.052 0.000 0.291 10 G HA3 0.557 4.486 3.960 -0.052 0.000 0.291 10 G C -1.903 172.984 174.900 -0.023 0.000 1.487 10 G CA -0.186 44.891 45.100 -0.038 0.000 0.795 10 G HN 0.162 nan 8.290 nan 0.000 0.513 11 A N -0.197 122.609 122.820 -0.024 0.000 2.540 11 A HA 0.784 5.073 4.320 -0.052 0.000 0.297 11 A C -1.441 176.133 177.584 -0.016 0.000 1.056 11 A CA -0.462 51.564 52.037 -0.018 0.000 0.700 11 A CB 1.195 20.177 19.000 -0.031 0.000 1.280 11 A HN 0.999 nan 8.150 nan 0.000 0.398 12 I N 2.291 122.857 120.570 -0.007 0.000 2.439 12 I HA 0.397 4.536 4.170 -0.052 0.000 0.285 12 I C -0.710 175.407 176.117 0.001 0.000 1.021 12 I CA -0.366 60.932 61.300 -0.003 0.000 1.091 12 I CB 1.773 39.774 38.000 0.002 0.000 1.242 12 I HN 0.664 nan 8.210 nan 0.000 0.439 13 L N 6.780 128.003 121.223 -0.000 0.000 2.309 13 L HA 0.675 4.983 4.340 -0.052 0.000 0.282 13 L C -0.359 176.518 176.870 0.011 0.000 1.036 13 L CA 0.135 54.976 54.840 0.002 0.000 0.806 13 L CB 1.259 43.317 42.059 -0.001 0.000 1.220 13 L HN 0.723 nan 8.230 nan 0.000 0.429 14 S N 3.864 119.574 115.700 0.015 0.000 2.541 14 S HA 0.765 5.204 4.470 -0.052 0.000 0.280 14 S C -0.558 174.072 174.600 0.049 0.000 1.112 14 S CA -0.772 57.448 58.200 0.032 0.000 0.925 14 S CB 1.577 64.800 63.200 0.039 0.000 1.067 14 S HN 0.591 nan 8.310 nan 0.000 0.479 15 V N -0.132 119.820 119.914 0.063 0.000 3.234 15 V HA 0.717 4.806 4.120 -0.052 0.000 0.317 15 V C 0.084 176.239 176.094 0.102 0.000 1.147 15 V CA -1.342 61.014 62.300 0.093 0.000 1.037 15 V CB 1.018 32.885 31.823 0.073 0.000 1.148 15 V HN 0.960 nan 8.190 nan 0.000 0.455 25 K N 2.174 122.572 120.400 -0.003 0.000 8.681 25 K HA 0.553 4.842 4.320 -0.052 0.000 1.082 25 K C 0.297 176.897 176.600 0.000 0.000 1.283 25 K CA 0.950 57.232 56.287 -0.008 0.000 0.887 25 K CB -1.368 31.127 32.500 -0.009 0.000 2.061 25 K HN 2.779 nan 8.250 nan 0.000 0.389 26 E N 0.092 120.292 120.200 -0.000 0.000 9.238 26 E HA -0.182 4.137 4.350 -0.052 0.000 0.434 26 E C -1.139 175.476 176.600 0.025 0.000 1.429 26 E CA 0.862 57.269 56.400 0.012 0.000 2.485 26 E CB -0.753 28.953 29.700 0.011 0.000 1.045 26 E HN 1.488 nan 8.360 nan 0.000 0.377 27 L N 0.832 122.075 121.223 0.033 0.000 2.334 27 L HA 0.597 4.906 4.340 -0.052 0.000 0.272 27 L C 0.234 177.127 176.870 0.038 0.000 1.020 27 L CA -0.513 54.355 54.840 0.047 0.000 0.812 27 L CB 1.419 43.514 42.059 0.059 0.000 1.264 27 L HN 0.625 nan 8.230 nan 0.000 0.439 28 E N 1.606 121.830 120.200 0.041 0.000 2.246 28 E HA 0.494 4.812 4.350 -0.052 0.000 0.266 28 E C -1.097 175.521 176.600 0.031 0.000 0.880 28 E CA -0.724 55.696 56.400 0.032 0.000 0.762 28 E CB 1.777 31.494 29.700 0.028 0.000 1.180 28 E HN 0.400 nan 8.360 nan 0.000 0.416 29 I N 4.782 125.366 120.570 0.024 0.000 2.664 29 I HA -0.022 4.116 4.170 -0.052 0.000 0.284 29 I C 1.036 177.165 176.117 0.020 0.000 1.154 29 I CA 0.370 61.682 61.300 0.020 0.000 1.402 29 I CB 0.102 38.111 38.000 0.015 0.000 1.395 29 I HN 0.733 nan 8.210 nan 0.000 0.545 30 I N 0.866 121.448 120.570 0.022 0.000 4.288 30 I HA 0.348 4.487 4.170 -0.052 0.000 0.331 30 I C 0.469 176.598 176.117 0.019 0.000 1.322 30 I CA 0.132 61.446 61.300 0.023 0.000 1.149 30 I CB 0.600 38.619 38.000 0.032 0.000 1.112 30 I HN 0.363 nan 8.210 nan 0.000 0.403 31 S N 0.881 116.589 115.700 0.013 0.000 2.548 31 S HA 0.562 5.000 4.470 -0.052 0.000 0.276 31 S C -1.133 173.465 174.600 -0.003 0.000 1.129 31 S CA -0.439 57.765 58.200 0.006 0.000 0.931 31 S CB 2.341 65.546 63.200 0.007 0.000 1.068 31 S HN 0.441 nan 8.310 nan 0.000 0.480 32 E N 2.535 122.730 120.200 -0.009 0.000 2.321 32 E HA 0.637 4.956 4.350 -0.052 0.000 0.278 32 E C -1.391 175.196 176.600 -0.021 0.000 0.902 32 E CA -0.668 55.724 56.400 -0.013 0.000 0.758 32 E CB 1.212 30.907 29.700 -0.009 0.000 1.213 32 E HN 0.680 nan 8.360 nan 0.000 0.426 33 I N 0.402 120.956 120.570 -0.027 0.000 2.785 33 I HA 0.633 4.771 4.170 -0.052 0.000 0.302 33 I C -0.297 175.795 176.117 -0.042 0.000 1.069 33 I CA -0.937 60.343 61.300 -0.033 0.000 1.045 33 I CB 1.928 39.906 38.000 -0.036 0.000 1.236 33 I HN 0.258 nan 8.210 nan 0.000 0.429 34 K N 1.781 122.147 120.400 -0.056 0.000 2.779 34 K HA 0.357 4.646 4.320 -0.052 0.000 0.272 34 K C -0.168 176.336 176.600 -0.160 0.000 0.983 34 K CA -0.684 55.552 56.287 -0.086 0.000 1.543 34 K CB -0.038 32.418 32.500 -0.073 0.000 2.262 34 K HN 0.655 nan 8.250 nan 0.000 0.837 35 N N 1.232 119.753 118.700 -0.299 0.000 2.301 35 N HA 0.007 4.716 4.740 -0.052 0.000 0.267 35 N C 0.409 175.547 175.510 -0.620 0.000 1.304 35 N CA 0.907 53.590 53.050 -0.612 0.000 0.851 35 N CB 0.291 38.040 38.487 -1.229 0.000 1.070 35 N HN 0.637 nan 8.380 nan 0.000 0.483 36 G N 1.184 109.864 108.800 -0.199 0.000 2.441 36 G HA2 0.317 4.245 3.960 -0.052 0.000 0.225 36 G HA3 0.317 4.245 3.960 -0.052 0.000 0.225 36 G C -1.658 173.423 174.900 0.301 0.000 1.200 36 G CA -0.715 44.461 45.100 0.127 0.000 0.947 36 G HN 0.355 nan 8.290 nan 0.000 0.484 37 L N 0.623 121.970 121.223 0.207 0.000 2.362 37 L HA 0.717 5.025 4.340 -0.052 0.000 0.271 37 L C -0.447 176.405 176.870 -0.030 0.000 1.002 37 L CA -0.840 54.058 54.840 0.097 0.000 0.818 37 L CB 2.378 44.505 42.059 0.113 0.000 1.298 37 L HN 0.575 nan 8.230 nan 0.000 0.420 38 I N 1.393 121.905 120.570 -0.096 0.000 2.377 38 I HA 0.440 4.579 4.170 -0.052 0.000 0.293 38 I C -1.114 174.807 176.117 -0.327 0.000 0.987 38 I CA -0.250 60.895 61.300 -0.258 0.000 1.185 38 I CB 1.186 38.989 38.000 -0.329 0.000 1.341 38 I HN 0.648 nan 8.210 nan 0.000 0.455 39 C N 7.445 126.513 119.300 -0.387 0.000 2.356 39 C HA 0.422 4.851 4.460 -0.052 0.000 0.324 39 C C -0.462 174.370 174.990 -0.263 0.000 1.167 39 C CA -0.690 58.196 59.018 -0.220 0.000 1.420 39 C CB -0.221 27.476 27.740 -0.071 0.000 2.036 39 C HN 0.523 nan 8.230 nan 0.000 0.435 40 F N 3.638 123.617 119.950 0.049 0.000 2.404 40 F HA 0.397 4.912 4.527 -0.021 0.000 0.359 40 F C 0.408 176.248 175.800 0.067 0.000 1.134 40 F CA -0.296 57.727 58.000 0.038 0.000 1.160 40 F CB 0.414 39.409 39.000 -0.009 0.000 1.186 40 F HN 0.407 nan 8.300 nan 0.000 0.526 41 L N 4.077 125.455 121.223 0.258 0.000 2.294 41 L HA 0.671 4.980 4.340 -0.052 0.000 0.283 41 L C 0.047 177.072 176.870 0.259 0.000 1.015 41 L CA -0.340 54.655 54.840 0.259 0.000 0.831 41 L CB 0.778 43.042 42.059 0.341 0.000 1.217 41 L HN 0.688 nan 8.230 nan 0.000 0.420 42 G N 5.622 114.529 108.800 0.179 0.000 2.356 42 G HA2 0.586 4.515 3.960 -0.052 0.000 0.322 42 G HA3 0.586 4.515 3.960 -0.052 0.000 0.322 42 G C -0.772 174.426 174.900 0.495 0.000 1.125 42 G CA -0.513 44.723 45.100 0.227 0.000 0.885 42 G HN 0.601 nan 8.290 nan 0.000 0.467 43 I N 2.736 123.676 120.570 0.617 0.000 2.354 43 I HA 0.195 4.334 4.170 -0.052 0.000 0.286 43 I C 0.493 176.718 176.117 0.180 0.000 1.007 43 I CA -0.908 60.642 61.300 0.416 0.000 1.167 43 I CB 1.124 39.273 38.000 0.249 0.000 1.320 43 I HN 0.478 nan 8.210 nan 0.000 0.458 44 H N 6.402 125.346 119.070 -0.211 0.000 2.757 44 H HA 0.053 4.576 4.556 -0.055 0.000 0.370 44 H C 0.891 176.010 175.328 -0.347 0.000 1.172 44 H CA 0.740 56.343 56.048 -0.742 0.000 1.426 44 H CB 1.305 30.676 29.762 -0.653 0.000 1.438 44 H HN 0.650 nan 8.280 nan 0.000 0.612 45 K N 2.562 122.734 120.400 -0.379 0.000 2.097 45 K HA -0.090 4.199 4.320 -0.052 0.000 0.205 45 K C -0.082 176.552 176.600 0.057 0.000 1.050 45 K CA 1.004 57.207 56.287 -0.141 0.000 0.938 45 K CB 0.189 32.562 32.500 -0.211 0.000 0.718 45 K HN 0.524 nan 8.250 nan 0.000 0.442 46 N N 2.502 121.395 118.700 0.321 0.000 3.131 46 N HA 0.068 4.777 4.740 -0.052 0.000 0.312 46 N C -1.283 174.294 175.510 0.111 0.000 1.433 46 N CA 0.011 53.161 53.050 0.167 0.000 1.141 46 N CB 0.720 39.287 38.487 0.133 0.000 1.431 46 N HN 0.102 nan 8.380 nan 0.000 0.523 47 D N 1.064 121.482 120.400 0.030 0.000 2.232 47 D HA 0.145 4.754 4.640 -0.052 0.000 0.242 47 D C 0.620 176.944 176.300 0.039 0.000 1.093 47 D CA -0.044 53.958 54.000 0.003 0.000 0.845 47 D CB 1.614 42.305 40.800 -0.182 0.000 1.124 47 D HN 0.249 nan 8.370 nan 0.000 0.467 48 T N -0.776 113.883 114.554 0.174 0.000 2.927 48 T HA 0.099 4.418 4.350 -0.052 0.000 0.281 48 T C 1.339 176.343 174.700 0.506 0.000 0.998 48 T CA -0.896 61.383 62.100 0.298 0.000 1.019 48 T CB 1.098 70.069 68.868 0.172 0.000 1.061 48 T HN 0.540 nan 8.240 nan 0.000 0.518 49 W N 1.114 122.592 121.300 0.296 0.000 2.364 49 W HA -0.143 4.487 4.660 -0.049 0.000 0.281 49 W C 1.296 177.898 176.519 0.139 0.000 1.219 49 W CA 1.192 58.653 57.345 0.192 0.000 1.220 49 W CB 0.086 29.567 29.460 0.036 0.000 1.127 49 W HN 0.769 nan 8.180 nan 0.000 0.556 50 E N 0.744 121.017 120.200 0.122 0.000 2.204 50 E HA -0.178 4.141 4.350 -0.052 0.000 0.194 50 E C 1.294 177.885 176.600 -0.015 0.000 0.989 50 E CA 1.657 58.050 56.400 -0.011 0.000 0.824 50 E CB -0.560 29.169 29.700 0.047 0.000 0.756 50 E HN 0.490 nan 8.360 nan 0.000 0.477 51 D N 0.940 121.380 120.400 0.066 0.000 2.144 51 D HA -0.105 4.504 4.640 -0.052 0.000 0.200 51 D C 1.845 178.189 176.300 0.074 0.000 0.978 51 D CA 1.459 55.516 54.000 0.096 0.000 0.833 51 D CB -0.055 40.850 40.800 0.176 0.000 0.961 51 D HN 0.171 nan 8.370 nan 0.000 0.470 52 A N 0.187 123.012 122.820 0.009 0.000 1.968 52 A HA -0.075 4.214 4.320 -0.052 0.000 0.217 52 A C 1.857 179.182 177.584 -0.432 0.000 1.169 52 A CA 0.751 52.678 52.037 -0.184 0.000 0.638 52 A CB -0.352 18.395 19.000 -0.423 0.000 0.812 52 A HN 0.101 nan 8.150 nan 0.000 0.446 53 L N -1.955 118.964 121.223 -0.506 0.000 2.044 53 L HA -0.062 4.247 4.340 -0.052 0.000 0.205 53 L C 2.281 179.021 176.870 -0.217 0.000 1.075 53 L CA 1.726 56.292 54.840 -0.455 0.000 0.747 53 L CB -1.505 40.304 42.059 -0.416 0.000 0.903 53 L HN 0.592 nan 8.230 nan 0.000 0.435 54 Y N -0.253 119.925 120.300 -0.203 0.000 2.165 54 Y HA -0.287 4.228 4.550 -0.058 0.000 0.286 54 Y C 2.482 178.313 175.900 -0.115 0.000 1.155 54 Y CA 1.485 59.510 58.100 -0.125 0.000 1.164 54 Y CB 0.099 38.513 38.460 -0.077 0.000 0.978 54 Y HN 0.065 nan 8.280 nan 0.000 0.513 55 I N 0.174 120.796 120.570 0.086 0.000 2.142 55 I HA -0.324 3.815 4.170 -0.052 0.000 0.240 55 I C 2.358 178.423 176.117 -0.087 0.000 1.078 55 I CA 1.683 63.010 61.300 0.044 0.000 1.343 55 I CB -1.284 36.764 38.000 0.079 0.000 1.046 55 I HN 0.322 nan 8.210 nan 0.000 0.405 56 I N 0.270 120.648 120.570 -0.320 0.000 2.142 56 I HA -0.311 3.827 4.170 -0.052 0.000 0.240 56 I C 2.844 178.825 176.117 -0.226 0.000 1.078 56 I CA 1.294 62.248 61.300 -0.577 0.000 1.343 56 I CB -0.520 36.952 38.000 -0.880 0.000 1.046 56 I HN 0.166 nan 8.210 nan 0.000 0.405 57 R N 1.070 121.428 120.500 -0.237 0.000 2.115 57 R HA -0.232 4.077 4.340 -0.052 0.000 0.239 57 R C 2.383 178.583 176.300 -0.167 0.000 1.133 57 R CA 1.781 57.763 56.100 -0.197 0.000 0.935 57 R CB -0.054 30.089 30.300 -0.263 0.000 0.853 57 R HN 0.168 nan 8.270 nan 0.000 0.433 58 K N 0.073 120.339 120.400 -0.224 0.000 2.025 58 K HA -0.106 4.183 4.320 -0.052 0.000 0.207 58 K C 2.252 178.835 176.600 -0.028 0.000 1.049 58 K CA 1.298 57.481 56.287 -0.173 0.000 0.933 58 K CB -0.740 31.618 32.500 -0.237 0.000 0.714 58 K HN 0.331 nan 8.250 nan 0.000 0.438 59 C N 1.136 120.465 119.300 0.050 0.000 2.385 59 C HA -0.129 4.299 4.460 -0.052 0.000 0.275 59 C C 2.765 177.836 174.990 0.136 0.000 1.207 59 C CA 0.782 59.887 59.018 0.145 0.000 1.760 59 C CB -0.990 26.948 27.740 0.330 0.000 2.051 59 C HN 0.383 nan 8.230 nan 0.000 0.467 60 L N -0.024 121.269 121.223 0.117 0.000 2.395 60 L HA -0.020 4.289 4.340 -0.052 0.000 0.218 60 L C 1.741 178.596 176.870 -0.026 0.000 1.130 60 L CA 1.262 56.127 54.840 0.041 0.000 0.826 60 L CB -0.410 41.670 42.059 0.036 0.000 0.941 60 L HN 0.484 nan 8.230 nan 0.000 0.451 61 N N -1.615 117.075 118.700 -0.016 0.000 2.382 61 N HA 0.183 4.891 4.740 -0.052 0.000 0.200 61 N C 0.039 175.557 175.510 0.013 0.000 1.122 61 N CA -0.306 52.728 53.050 -0.026 0.000 0.870 61 N CB 0.578 39.027 38.487 -0.063 0.000 1.176 61 N HN 0.008 nan 8.380 nan 0.000 0.474 62 L N 2.025 123.262 121.223 0.024 0.000 2.578 62 L HA 0.041 4.350 4.340 -0.052 0.000 0.279 62 L C 0.236 177.188 176.870 0.135 0.000 1.227 62 L CA 0.446 55.318 54.840 0.052 0.000 0.900 62 L CB 0.342 42.419 42.059 0.030 0.000 1.144 62 L HN 0.052 nan 8.230 nan 0.000 0.496 63 R N 5.009 125.603 120.500 0.157 0.000 2.891 63 R HA 0.192 4.500 4.340 -0.052 0.000 0.248 63 R C 0.164 176.677 176.300 0.356 0.000 1.439 63 R CA -0.037 56.209 56.100 0.244 0.000 1.288 63 R CB -0.005 30.416 30.300 0.202 0.000 1.212 63 R HN 0.585 nan 8.270 nan 0.000 0.605 64 L N 0.995 122.397 121.223 0.298 0.000 2.741 64 L HA 0.299 4.607 4.340 -0.052 0.000 0.237 64 L C -0.127 176.590 176.870 -0.254 0.000 1.178 64 L CA -0.235 54.699 54.840 0.156 0.000 0.973 64 L CB 0.116 42.082 42.059 -0.155 0.000 1.255 64 L HN 0.402 nan 8.230 nan 0.000 0.498 65 W N 0.553 121.861 121.300 0.013 0.000 2.839 65 W HA 0.335 4.972 4.660 -0.038 0.000 0.334 65 W C -0.334 176.083 176.519 -0.170 0.000 1.064 65 W CA -1.030 56.258 57.345 -0.095 0.000 1.236 65 W CB 1.648 31.110 29.460 0.005 0.000 1.405 65 W HN -0.040 nan 8.180 nan 0.000 0.478 66 N N 2.388 121.056 118.700 -0.053 0.000 2.453 66 N HA 0.003 4.712 4.740 -0.052 0.000 0.253 66 N C -0.270 175.245 175.510 0.009 0.000 1.252 66 N CA 0.470 53.455 53.050 -0.108 0.000 0.917 66 N CB 0.398 38.782 38.487 -0.172 0.000 1.117 66 N HN 0.228 nan 8.380 nan 0.000 0.442 67 N N 0.742 119.436 118.700 -0.010 0.000 2.609 67 N HA 0.100 4.809 4.740 -0.052 0.000 0.268 67 N C -1.838 173.667 175.510 -0.009 0.000 1.106 67 N CA -0.556 52.494 53.050 -0.001 0.000 0.823 67 N CB 0.243 38.732 38.487 0.004 0.000 1.263 67 N HN 0.574 nan 8.380 nan 0.000 0.533 68 D N 3.503 123.896 120.400 -0.011 0.000 3.323 68 D HA -0.257 4.351 4.640 -0.052 0.000 0.198 68 D C 0.591 176.885 176.300 -0.009 0.000 1.187 68 D CA 2.023 56.017 54.000 -0.010 0.000 0.932 68 D CB -0.655 40.139 40.800 -0.011 0.000 0.814 68 D HN 0.836 nan 8.370 nan 0.000 0.397 69 N N 0.441 119.134 118.700 -0.011 0.000 2.943 69 N HA -0.230 4.479 4.740 -0.052 0.000 0.185 69 N C -0.974 174.534 175.510 -0.004 0.000 1.199 69 N CA 1.188 54.235 53.050 -0.006 0.000 1.072 69 N CB -0.582 37.904 38.487 -0.002 0.000 0.968 69 N HN 0.528 nan 8.380 nan 0.000 0.556 70 K N 1.468 121.864 120.400 -0.007 0.000 2.259 70 K HA 0.455 4.744 4.320 -0.052 0.000 0.252 70 K C -0.181 176.404 176.600 -0.024 0.000 0.936 70 K CA -0.353 55.935 56.287 0.003 0.000 0.810 70 K CB 2.009 34.520 32.500 0.017 0.000 1.143 70 K HN 0.223 nan 8.250 nan 0.000 0.427 71 T N -2.256 112.287 114.554 -0.018 0.000 2.940 71 T HA 0.355 4.673 4.350 -0.052 0.000 0.288 71 T C -0.510 174.176 174.700 -0.022 0.000 1.033 71 T CA -0.808 61.202 62.100 -0.150 0.000 1.033 71 T CB 0.183 68.943 68.868 -0.179 0.000 1.079 71 T HN 0.756 nan 8.240 nan 0.000 0.496 72 W N 0.940 122.263 121.300 0.038 0.000 6.691 72 W HA -0.117 4.505 4.660 -0.063 0.000 0.427 72 W C 0.253 176.800 176.519 0.046 0.000 1.730 72 W CA 0.835 58.200 57.345 0.033 0.000 1.093 72 W CB -1.474 27.992 29.460 0.010 0.000 2.949 72 W HN 1.006 nan 8.180 nan 0.000 1.461 73 D N -0.434 120.083 120.400 0.194 0.000 2.212 73 D HA 0.048 4.657 4.640 -0.052 0.000 0.311 73 D C 0.599 176.969 176.300 0.117 0.000 1.091 73 D CA 0.632 54.711 54.000 0.132 0.000 0.910 73 D CB 0.446 41.292 40.800 0.076 0.000 1.707 73 D HN -0.165 nan 8.370 nan 0.000 0.522 74 K N 1.343 121.831 120.400 0.147 0.000 2.164 74 K HA 0.391 4.680 4.320 -0.052 0.000 0.258 74 K C -0.202 176.538 176.600 0.233 0.000 0.951 74 K CA -0.564 55.791 56.287 0.114 0.000 0.844 74 K CB 1.784 34.298 32.500 0.024 0.000 1.099 74 K HN 0.248 nan 8.250 nan 0.000 0.435 75 N N -1.108 117.672 118.700 0.133 0.000 2.566 75 N HA 0.126 4.834 4.740 -0.052 0.000 0.299 75 N C 1.082 176.644 175.510 0.086 0.000 1.277 75 N CA -0.695 52.481 53.050 0.210 0.000 0.965 75 N CB -0.110 38.429 38.487 0.086 0.000 1.142 75 N HN 0.080 nan 8.380 nan 0.000 0.596 76 V N -0.462 119.537 119.914 0.142 0.000 2.287 76 V HA -0.256 3.833 4.120 -0.052 0.000 0.248 76 V C 1.953 177.883 176.094 -0.274 0.000 1.053 76 V CA 1.928 64.208 62.300 -0.033 0.000 1.027 76 V CB -1.117 30.746 31.823 0.067 0.000 0.646 76 V HN 0.626 nan 8.190 nan 0.000 0.447 77 K N 0.234 120.404 120.400 -0.384 0.000 2.103 77 K HA -0.122 4.167 4.320 -0.052 0.000 0.204 77 K C 1.950 178.404 176.600 -0.243 0.000 1.052 77 K CA 1.469 57.464 56.287 -0.486 0.000 0.945 77 K CB -0.413 31.707 32.500 -0.634 0.000 0.722 77 K HN 0.428 nan 8.250 nan 0.000 0.443 78 D N 1.319 121.580 120.400 -0.233 0.000 2.133 78 D HA -0.162 4.447 4.640 -0.052 0.000 0.195 78 D C 1.613 177.724 176.300 -0.314 0.000 0.997 78 D CA 1.134 55.010 54.000 -0.207 0.000 0.840 78 D CB -0.055 40.647 40.800 -0.163 0.000 0.947 78 D HN 0.167 nan 8.370 nan 0.000 0.452 79 L N -0.335 120.561 121.223 -0.543 0.000 2.591 79 L HA 0.071 4.380 4.340 -0.052 0.000 0.228 79 L C -0.014 176.325 176.870 -0.884 0.000 1.133 79 L CA 0.043 54.340 54.840 -0.904 0.000 0.880 79 L CB -0.512 40.589 42.059 -1.596 0.000 1.033 79 L HN 0.027 nan 8.230 nan 0.000 0.450 80 N N -1.501 116.946 118.700 -0.420 0.000 2.776 80 N HA -0.216 4.493 4.740 -0.052 0.000 0.249 80 N C -0.544 174.996 175.510 0.050 0.000 1.111 80 N CA 0.415 53.396 53.050 -0.114 0.000 0.711 80 N CB -0.698 37.727 38.487 -0.103 0.000 1.065 80 N HN 0.193 nan 8.380 nan 0.000 0.556 81 Y N 0.610 120.896 120.300 -0.022 0.000 2.518 81 Y HA 0.549 5.068 4.550 -0.051 0.000 0.332 81 Y C 1.215 177.177 175.900 0.104 0.000 1.276 81 Y CA -0.922 57.150 58.100 -0.047 0.000 1.418 81 Y CB 0.604 38.918 38.460 -0.242 0.000 1.527 81 Y HN 0.025 nan 8.280 nan 0.000 0.549 82 E N -0.025 120.319 120.200 0.240 0.000 2.299 82 E HA 0.667 4.985 4.350 -0.052 0.000 0.260 82 E C -1.671 174.998 176.600 0.114 0.000 0.944 82 E CA -0.849 55.641 56.400 0.149 0.000 0.815 82 E CB 1.964 31.692 29.700 0.047 0.000 1.252 82 E HN 0.206 nan 8.360 nan 0.000 0.418 83 L N 1.195 122.440 121.223 0.035 0.000 2.401 83 L HA 0.437 4.745 4.340 -0.052 0.000 0.266 83 L C -1.394 175.401 176.870 -0.126 0.000 0.991 83 L CA -0.658 54.144 54.840 -0.064 0.000 0.818 83 L CB 1.527 43.488 42.059 -0.163 0.000 1.321 83 L HN 0.325 nan 8.230 nan 0.000 0.413 84 L N 4.341 125.476 121.223 -0.147 0.000 2.345 84 L HA 0.595 4.904 4.340 -0.052 0.000 0.274 84 L C -1.091 175.666 176.870 -0.188 0.000 0.999 84 L CA -0.199 54.553 54.840 -0.146 0.000 0.849 84 L CB 0.857 42.844 42.059 -0.121 0.000 1.220 84 L HN 0.317 nan 8.230 nan 0.000 0.422 85 I N 6.651 127.133 120.570 -0.147 0.000 2.306 85 I HA 0.341 4.480 4.170 -0.052 0.000 0.288 85 I C -0.268 175.920 176.117 0.118 0.000 1.036 85 I CA -0.529 60.721 61.300 -0.084 0.000 1.221 85 I CB 1.081 38.991 38.000 -0.150 0.000 1.385 85 I HN 0.189 nan 8.210 nan 0.000 0.472 86 V N 4.830 124.779 119.914 0.058 0.000 2.384 86 V HA 0.262 4.351 4.120 -0.052 0.000 0.287 86 V C 0.670 176.884 176.094 0.200 0.000 1.020 86 V CA -0.652 61.716 62.300 0.113 0.000 0.850 86 V CB 1.781 33.603 31.823 -0.002 0.000 0.987 86 V HN 0.827 nan 8.190 nan 0.000 0.436 87 S N 4.346 120.143 115.700 0.161 0.000 2.516 87 S HA 0.176 4.615 4.470 -0.052 0.000 0.282 87 S C -0.178 174.450 174.600 0.048 0.000 1.286 87 S CA -0.126 58.147 58.200 0.121 0.000 1.066 87 S CB 0.132 63.273 63.200 -0.098 0.000 0.884 87 S HN 0.714 nan 8.310 nan 0.000 0.491 88 Q N 4.290 124.146 119.800 0.093 0.000 2.490 88 Q HA 0.177 4.486 4.340 -0.052 0.000 0.255 88 Q C 0.103 176.055 176.000 -0.080 0.000 0.997 88 Q CA -0.348 55.419 55.803 -0.059 0.000 0.709 88 Q CB 1.026 29.751 28.738 -0.022 0.000 1.255 88 Q HN 0.928 nan 8.270 nan 0.000 0.486 89 F N 0.735 120.643 119.950 -0.069 0.000 2.407 89 F HA -0.057 4.452 4.527 -0.030 0.000 0.299 89 F C 1.871 177.654 175.800 -0.028 0.000 1.097 89 F CA 1.205 59.204 58.000 -0.001 0.000 1.422 89 F CB -0.646 38.298 39.000 -0.093 0.000 1.067 89 F HN 0.348 nan 8.300 nan 0.000 0.539 90 T N -1.052 112.957 114.554 -0.909 0.000 2.996 90 T HA -0.136 4.183 4.350 -0.052 0.000 0.271 90 T C 1.784 176.379 174.700 -0.176 0.000 1.126 90 T CA 1.327 63.068 62.100 -0.599 0.000 1.103 90 T CB -0.987 67.454 68.868 -0.711 0.000 0.870 90 T HN 0.533 nan 8.240 nan 0.000 0.528 91 L N -0.972 120.131 121.223 -0.200 0.000 2.201 91 L HA 0.125 4.434 4.340 -0.052 0.000 0.212 91 L C 1.447 178.136 176.870 -0.302 0.000 1.105 91 L CA 1.021 55.705 54.840 -0.260 0.000 0.775 91 L CB -0.354 41.499 42.059 -0.343 0.000 0.913 91 L HN 0.275 nan 8.230 nan 0.000 0.440 92 F N -0.096 119.929 119.950 0.125 0.000 2.664 92 F HA 0.222 4.734 4.527 -0.024 0.000 0.301 92 F C 1.633 177.559 175.800 0.210 0.000 1.126 92 F CA -0.694 57.395 58.000 0.148 0.000 1.373 92 F CB -0.789 38.286 39.000 0.125 0.000 1.042 92 F HN -0.134 nan 8.300 nan 0.000 0.535 93 G N 1.202 110.213 108.800 0.352 0.000 2.248 93 G HA2 -0.115 3.813 3.960 -0.052 0.000 0.260 93 G HA3 -0.115 3.813 3.960 -0.052 0.000 0.260 93 G C -0.037 174.948 174.900 0.142 0.000 1.214 93 G CA -0.257 45.043 45.100 0.333 0.000 0.979 93 G HN 0.170 nan 8.290 nan 0.000 0.454 94 N N 1.497 120.238 118.700 0.068 0.000 2.469 94 N HA 0.150 4.859 4.740 -0.052 0.000 0.239 94 N C 1.230 176.737 175.510 -0.005 0.000 1.053 94 N CA -0.204 52.871 53.050 0.041 0.000 0.937 94 N CB 0.891 39.406 38.487 0.047 0.000 1.163 94 N HN 0.407 nan 8.380 nan 0.000 0.509 95 T N 0.064 114.619 114.554 0.001 0.000 3.223 95 T HA 0.226 4.544 4.350 -0.052 0.000 0.259 95 T C 1.043 175.737 174.700 -0.010 0.000 1.015 95 T CA -0.047 62.044 62.100 -0.015 0.000 0.908 95 T CB -0.028 68.828 68.868 -0.019 0.000 1.054 95 T HN 0.318 nan 8.240 nan 0.000 0.567 96 K N 1.284 121.684 120.400 0.000 0.000 2.044 96 K HA 0.073 4.361 4.320 -0.052 0.000 0.204 96 K C 2.096 178.695 176.600 -0.002 0.000 1.049 96 K CA 0.727 57.016 56.287 0.003 0.000 0.945 96 K CB 0.073 32.582 32.500 0.015 0.000 0.724 96 K HN 0.332 nan 8.250 nan 0.000 0.440 97 K N 0.330 120.728 120.400 -0.004 0.000 1.968 97 K HA -0.097 4.192 4.320 -0.052 0.000 0.222 97 K C 1.649 178.241 176.600 -0.012 0.000 1.043 97 K CA 1.579 57.862 56.287 -0.007 0.000 0.991 97 K CB -0.347 32.148 32.500 -0.009 0.000 0.744 97 K HN 0.210 nan 8.250 nan 0.000 0.445 98 G N -0.661 108.127 108.800 -0.021 0.000 3.259 98 G HA2 0.086 4.015 3.960 -0.052 0.000 0.178 98 G HA3 0.086 4.015 3.960 -0.052 0.000 0.178 98 G C 0.081 174.966 174.900 -0.024 0.000 1.129 98 G CA -0.355 44.733 45.100 -0.020 0.000 0.816 98 G HN 0.082 nan 8.290 nan 0.000 0.634 99 N N -0.366 118.320 118.700 -0.023 0.000 2.392 99 N HA 0.071 4.780 4.740 -0.052 0.000 0.177 99 N C 0.410 175.904 175.510 -0.026 0.000 1.066 99 N CA 0.278 53.315 53.050 -0.022 0.000 0.895 99 N CB 0.456 38.934 38.487 -0.016 0.000 0.988 99 N HN 0.405 nan 8.380 nan 0.000 0.457 100 K N 2.272 122.650 120.400 -0.037 0.000 2.234 100 K HA 0.277 4.565 4.320 -0.052 0.000 0.277 100 K C -2.548 173.989 176.600 -0.105 0.000 1.038 100 K CA -1.572 54.683 56.287 -0.054 0.000 0.888 100 K CB 1.222 33.692 32.500 -0.049 0.000 1.091 100 K HN -0.122 nan 8.250 nan 0.000 0.467 101 P HA 0.151 nan 4.420 nan 0.000 0.285 101 P C -1.543 175.391 177.300 -0.610 0.000 1.259 101 P CA -0.415 62.550 63.100 -0.227 0.000 0.794 101 P CB 1.053 32.710 31.700 -0.072 0.000 0.940 102 D N 0.809 120.882 120.400 -0.544 0.000 2.278 102 D HA 0.314 4.923 4.640 -0.052 0.000 0.245 102 D C -0.559 175.376 176.300 -0.609 0.000 1.052 102 D CA -0.775 52.751 54.000 -0.790 0.000 0.834 102 D CB 0.574 41.135 40.800 -0.398 0.000 1.194 102 D HN 0.155 nan 8.370 nan 0.000 0.481 103 F N 0.358 120.217 119.950 -0.153 0.000 2.668 103 F HA 0.270 4.764 4.527 -0.055 0.000 0.297 103 F C 1.343 177.115 175.800 -0.046 0.000 1.124 103 F CA -0.615 57.394 58.000 0.015 0.000 1.353 103 F CB -0.775 38.330 39.000 0.175 0.000 0.992 103 F HN 0.493 nan 8.300 nan 0.000 0.524 104 H N -0.283 118.831 119.070 0.073 0.000 2.460 104 H HA -0.170 4.356 4.556 -0.050 0.000 0.297 104 H C 1.960 177.254 175.328 -0.055 0.000 1.103 104 H CA 1.212 57.267 56.048 0.010 0.000 1.292 104 H CB 0.082 29.829 29.762 -0.025 0.000 1.376 104 H HN 0.213 nan 8.280 nan 0.000 0.531 105 L N 0.203 121.435 121.223 0.015 0.000 2.478 105 L HA 0.125 4.434 4.340 -0.052 0.000 0.223 105 L C 1.209 177.715 176.870 -0.607 0.000 1.140 105 L CA 0.322 54.990 54.840 -0.285 0.000 0.842 105 L CB -0.458 41.471 42.059 -0.216 0.000 0.953 105 L HN 0.190 nan 8.230 nan 0.000 0.452 106 A N -0.415 122.253 122.820 -0.253 0.000 2.346 106 A HA 0.200 4.489 4.320 -0.052 0.000 0.252 106 A C 0.394 177.864 177.584 -0.190 0.000 1.089 106 A CA -0.335 51.573 52.037 -0.214 0.000 0.797 106 A CB 0.074 19.188 19.000 0.190 0.000 1.047 106 A HN 0.170 nan 8.150 nan 0.000 0.494 107 K N 1.026 121.354 120.400 -0.120 0.000 2.276 107 K HA 0.076 4.365 4.320 -0.052 0.000 0.283 107 K C 0.253 176.854 176.600 0.001 0.000 1.044 107 K CA -0.329 55.918 56.287 -0.066 0.000 0.944 107 K CB 0.483 32.955 32.500 -0.046 0.000 1.012 107 K HN 0.716 nan 8.250 nan 0.000 0.472 108 E N 5.838 126.035 120.200 -0.005 0.000 2.694 108 E HA -0.068 4.251 4.350 -0.052 0.000 0.250 108 E C -1.881 174.753 176.600 0.056 0.000 0.963 108 E CA -1.084 55.322 56.400 0.010 0.000 0.949 108 E CB 0.849 30.556 29.700 0.011 0.000 0.911 108 E HN 0.436 nan 8.360 nan 0.000 0.500 109 P HA -0.128 nan 4.420 nan 0.000 0.220 109 P C 0.365 177.789 177.300 0.206 0.000 1.144 109 P CA 1.351 64.561 63.100 0.184 0.000 0.800 109 P CB 0.245 32.000 31.700 0.091 0.000 0.772 110 N N -0.880 117.883 118.700 0.105 0.000 2.216 110 N HA -0.098 4.611 4.740 -0.052 0.000 0.183 110 N C 1.597 177.133 175.510 0.043 0.000 1.017 110 N CA 0.900 53.992 53.050 0.070 0.000 0.861 110 N CB -0.226 38.291 38.487 0.050 0.000 0.986 110 N HN 0.208 nan 8.380 nan 0.000 0.428 111 E N 0.109 120.345 120.200 0.060 0.000 2.190 111 E HA 0.157 4.476 4.350 -0.052 0.000 0.191 111 E C 1.924 178.589 176.600 0.108 0.000 0.978 111 E CA 0.457 56.902 56.400 0.075 0.000 0.839 111 E CB 0.034 29.778 29.700 0.074 0.000 0.787 111 E HN 0.322 nan 8.360 nan 0.000 0.473 112 A N 1.161 124.049 122.820 0.113 0.000 1.927 112 A HA -0.231 4.057 4.320 -0.052 0.000 0.220 112 A C 2.137 179.709 177.584 -0.020 0.000 1.185 112 A CA 1.466 53.609 52.037 0.177 0.000 0.639 112 A CB -0.639 18.563 19.000 0.337 0.000 0.820 112 A HN 0.295 nan 8.150 nan 0.000 0.451 113 L N -0.255 120.733 121.223 -0.392 0.000 2.056 113 L HA -0.079 4.230 4.340 -0.052 0.000 0.207 113 L C 2.212 178.937 176.870 -0.241 0.000 1.078 113 L CA 1.687 55.990 54.840 -0.895 0.000 0.749 113 L CB -0.499 41.092 42.059 -0.780 0.000 0.901 113 L HN 0.436 nan 8.230 nan 0.000 0.433 114 I N -1.276 119.260 120.570 -0.056 0.000 2.127 114 I HA -0.354 3.785 4.170 -0.052 0.000 0.241 114 I C 2.325 178.509 176.117 0.113 0.000 1.075 114 I CA 1.919 63.239 61.300 0.033 0.000 1.334 114 I CB -0.476 37.559 38.000 0.057 0.000 1.040 114 I HN 0.233 nan 8.210 nan 0.000 0.405 115 F N 0.252 120.238 119.950 0.059 0.000 2.126 115 F HA -0.326 4.168 4.527 -0.055 0.000 0.299 115 F C 2.558 178.486 175.800 0.214 0.000 1.096 115 F CA 1.802 59.897 58.000 0.158 0.000 1.255 115 F CB -0.458 38.660 39.000 0.195 0.000 0.997 115 F HN 0.070 nan 8.300 nan 0.000 0.479 116 Y N 1.019 121.464 120.300 0.243 0.000 2.224 116 Y HA -0.282 4.233 4.550 -0.058 0.000 0.289 116 Y C 2.155 178.134 175.900 0.131 0.000 1.146 116 Y CA 2.035 60.256 58.100 0.202 0.000 1.182 116 Y CB -0.556 37.969 38.460 0.108 0.000 0.983 116 Y HN 0.025 nan 8.280 nan 0.000 0.524 117 N N 0.432 119.166 118.700 0.058 0.000 2.207 117 N HA -0.128 4.580 4.740 -0.052 0.000 0.182 117 N C 1.718 177.204 175.510 -0.041 0.000 1.020 117 N CA 1.157 54.184 53.050 -0.038 0.000 0.858 117 N CB -0.356 38.147 38.487 0.026 0.000 0.991 117 N HN 0.375 nan 8.380 nan 0.000 0.427 118 K N 0.984 121.361 120.400 -0.038 0.000 2.089 118 K HA -0.092 4.197 4.320 -0.052 0.000 0.210 118 K C 2.058 178.733 176.600 0.124 0.000 1.048 118 K CA 0.992 57.244 56.287 -0.060 0.000 0.926 118 K CB -0.190 32.157 32.500 -0.255 0.000 0.714 118 K HN 0.148 nan 8.250 nan 0.000 0.448 119 I N 0.888 121.520 120.570 0.104 0.000 2.179 119 I HA -0.293 3.845 4.170 -0.052 0.000 0.242 119 I C 2.059 178.214 176.117 0.062 0.000 1.088 119 I CA 0.823 62.151 61.300 0.047 0.000 1.357 119 I CB -0.190 37.838 38.000 0.047 0.000 1.051 119 I HN 0.154 nan 8.210 nan 0.000 0.409 120 I N 0.463 121.031 120.570 -0.004 0.000 2.361 120 I HA -0.271 3.867 4.170 -0.052 0.000 0.251 120 I C 2.096 178.276 176.117 0.105 0.000 1.133 120 I CA 1.530 62.862 61.300 0.053 0.000 1.413 120 I CB -1.382 36.517 38.000 -0.169 0.000 1.073 120 I HN 0.234 nan 8.210 nan 0.000 0.424 121 D N 0.713 121.148 120.400 0.059 0.000 2.078 121 D HA -0.196 4.412 4.640 -0.052 0.000 0.193 121 D C 2.124 178.481 176.300 0.095 0.000 0.990 121 D CA 1.125 55.162 54.000 0.062 0.000 0.827 121 D CB -0.019 40.799 40.800 0.029 0.000 0.975 121 D HN 0.096 nan 8.370 nan 0.000 0.451 122 E N -0.351 119.914 120.200 0.109 0.000 2.130 122 E HA -0.168 4.150 4.350 -0.052 0.000 0.196 122 E C 1.968 178.583 176.600 0.026 0.000 0.998 122 E CA 0.648 57.094 56.400 0.077 0.000 0.806 122 E CB -0.457 29.299 29.700 0.093 0.000 0.738 122 E HN 0.231 nan 8.360 nan 0.000 0.459 123 F N 0.931 120.896 119.950 0.024 0.000 2.065 123 F HA -0.207 4.287 4.527 -0.055 0.000 0.298 123 F C 2.187 178.023 175.800 0.059 0.000 1.112 123 F CA 1.579 59.599 58.000 0.033 0.000 1.212 123 F CB -0.354 38.653 39.000 0.011 0.000 0.975 123 F HN 0.022 nan 8.300 nan 0.000 0.476 124 K N -0.048 120.494 120.400 0.236 0.000 2.002 124 K HA -0.223 4.066 4.320 -0.052 0.000 0.209 124 K C 2.145 178.803 176.600 0.097 0.000 1.048 124 K CA 1.554 57.912 56.287 0.118 0.000 0.930 124 K CB -0.339 32.197 32.500 0.060 0.000 0.714 124 K HN 0.127 nan 8.250 nan 0.000 0.438 125 K N 1.474 121.927 120.400 0.089 0.000 2.034 125 K HA -0.248 4.041 4.320 -0.052 0.000 0.214 125 K C 1.925 178.579 176.600 0.091 0.000 1.051 125 K CA 1.833 58.163 56.287 0.071 0.000 0.931 125 K CB -0.005 32.532 32.500 0.062 0.000 0.715 125 K HN 0.154 nan 8.250 nan 0.000 0.446 126 Q N -1.380 118.485 119.800 0.109 0.000 2.482 126 Q HA -0.079 4.230 4.340 -0.052 0.000 0.209 126 Q C 0.128 176.251 176.000 0.205 0.000 0.961 126 Q CA 0.369 56.237 55.803 0.109 0.000 0.945 126 Q CB 0.234 28.999 28.738 0.044 0.000 1.012 126 Q HN 0.321 nan 8.270 nan 0.000 0.515 127 Y N -0.727 119.610 120.300 0.062 0.000 3.284 127 Y HA 0.301 4.818 4.550 -0.054 0.000 0.262 127 Y C -1.046 174.876 175.900 0.036 0.000 2.194 127 Y CA -1.607 56.526 58.100 0.054 0.000 0.905 127 Y CB 0.211 38.721 38.460 0.083 0.000 1.600 127 Y HN -0.207 nan 8.280 nan 0.000 0.532 128 N N 2.014 120.400 118.700 -0.523 0.000 2.456 128 N HA 0.077 4.786 4.740 -0.052 0.000 0.288 128 N C 0.101 175.418 175.510 -0.322 0.000 1.059 128 N CA 0.366 53.127 53.050 -0.481 0.000 0.946 128 N CB 1.170 39.229 38.487 -0.713 0.000 1.150 128 N HN 0.768 nan 8.380 nan 0.000 0.479 129 D N 2.039 122.345 120.400 -0.156 0.000 2.317 129 D HA -0.166 4.443 4.640 -0.052 0.000 0.211 129 D C 0.604 176.847 176.300 -0.096 0.000 0.966 129 D CA 0.730 54.681 54.000 -0.083 0.000 0.876 129 D CB 0.080 40.857 40.800 -0.039 0.000 0.927 129 D HN 0.704 nan 8.370 nan 0.000 0.519 130 D N -0.413 119.907 120.400 -0.133 0.000 2.340 130 D HA -0.008 4.601 4.640 -0.052 0.000 0.217 130 D C 1.211 177.432 176.300 -0.132 0.000 1.081 130 D CA 0.102 54.039 54.000 -0.106 0.000 0.842 130 D CB 0.199 40.947 40.800 -0.087 0.000 0.934 130 D HN -0.136 nan 8.370 nan 0.000 0.511 131 K N 0.172 120.447 120.400 -0.209 0.000 2.358 131 K HA 0.183 4.472 4.320 -0.052 0.000 0.200 131 K C -0.104 176.439 176.600 -0.096 0.000 1.030 131 K CA -0.150 56.017 56.287 -0.201 0.000 1.097 131 K CB 1.343 33.562 32.500 -0.470 0.000 0.862 131 K HN 0.274 nan 8.250 nan 0.000 0.534 132 I N 2.644 123.162 120.570 -0.087 0.000 2.355 132 I HA 0.248 4.387 4.170 -0.052 0.000 0.288 132 I C 0.073 176.148 176.117 -0.070 0.000 0.999 132 I CA -0.655 60.597 61.300 -0.080 0.000 1.163 132 I CB 1.273 39.231 38.000 -0.070 0.000 1.316 132 I HN -0.244 nan 8.210 nan 0.000 0.454 133 K N 7.019 127.374 120.400 -0.074 0.000 2.238 133 K HA 0.775 5.063 4.320 -0.052 0.000 0.239 133 K C -0.206 176.370 176.600 -0.040 0.000 0.987 133 K CA -0.619 55.642 56.287 -0.043 0.000 0.857 133 K CB 2.973 35.454 32.500 -0.032 0.000 1.154 133 K HN 0.669 nan 8.250 nan 0.000 0.439 134 I N -3.718 116.861 120.570 0.015 0.000 3.567 134 I HA 0.811 4.949 4.170 -0.052 0.000 0.302 134 I C -0.101 176.075 176.117 0.100 0.000 1.158 134 I CA -1.129 60.223 61.300 0.087 0.000 1.027 134 I CB 2.042 40.139 38.000 0.162 0.000 1.363 134 I HN 0.556 nan 8.210 nan 0.000 0.480 135 G N 0.435 109.334 108.800 0.166 0.000 2.766 135 G HA2 0.526 4.454 3.960 -0.052 0.000 0.288 135 G HA3 0.526 4.454 3.960 -0.052 0.000 0.288 135 G C -1.564 173.416 174.900 0.134 0.000 1.408 135 G CA -0.771 44.393 45.100 0.107 0.000 0.852 135 G HN 0.372 nan 8.290 nan 0.000 0.487 136 K N 0.973 121.422 120.400 0.082 0.000 2.338 136 K HA 0.211 4.499 4.320 -0.052 0.000 0.290 136 K C 0.695 177.332 176.600 0.063 0.000 1.069 136 K CA -0.890 55.454 56.287 0.096 0.000 0.941 136 K CB 0.720 33.264 32.500 0.073 0.000 1.023 136 K HN 0.434 nan 8.250 nan 0.000 0.477 137 F N 2.743 122.660 119.950 -0.056 0.000 2.043 137 F HA -0.250 4.246 4.527 -0.051 0.000 0.297 137 F C 1.919 177.670 175.800 -0.082 0.000 1.121 137 F CA 2.567 60.459 58.000 -0.181 0.000 1.199 137 F CB -0.411 38.462 39.000 -0.211 0.000 0.968 137 F HN 0.627 nan 8.300 nan 0.000 0.478 138 G N -0.124 108.687 108.800 0.018 0.000 2.440 138 G HA2 -0.222 3.707 3.960 -0.052 0.000 0.218 138 G HA3 -0.222 3.707 3.960 -0.052 0.000 0.218 138 G C 0.635 175.471 174.900 -0.106 0.000 1.154 138 G CA 0.691 45.748 45.100 -0.071 0.000 0.767 138 G HN 0.463 nan 8.290 nan 0.000 0.552 139 N N -1.458 117.218 118.700 -0.040 0.000 2.434 139 N HA 0.350 5.059 4.740 -0.052 0.000 0.266 139 N C -1.057 174.464 175.510 0.019 0.000 1.223 139 N CA -0.808 52.254 53.050 0.019 0.000 0.972 139 N CB 0.883 39.404 38.487 0.057 0.000 1.207 139 N HN 0.190 nan 8.380 nan 0.000 0.525 140 Y N 1.160 121.446 120.300 -0.023 0.000 2.377 140 Y HA 0.245 4.769 4.550 -0.043 0.000 0.330 140 Y C -0.501 175.393 175.900 -0.011 0.000 1.108 140 Y CA 0.171 58.258 58.100 -0.021 0.000 1.308 140 Y CB 0.385 38.837 38.460 -0.014 0.000 1.216 140 Y HN 0.329 nan 8.280 nan 0.000 0.518 141 M N 4.855 124.018 119.600 -0.728 0.000 2.619 141 M HA 0.277 4.726 4.480 -0.052 0.000 0.297 141 M C -1.484 174.526 176.300 -0.482 0.000 1.229 141 M CA -0.850 54.221 55.300 -0.382 0.000 0.860 141 M CB 2.436 34.910 32.600 -0.210 0.000 1.741 141 M HN 0.712 nan 8.290 nan 0.000 0.462 142 N N 1.540 120.153 118.700 -0.146 0.000 2.448 142 N HA 0.640 5.348 4.740 -0.052 0.000 0.279 142 N C -1.983 173.512 175.510 -0.024 0.000 1.025 142 N CA -0.401 52.617 53.050 -0.054 0.000 0.898 142 N CB 1.173 39.696 38.487 0.059 0.000 1.303 142 N HN 0.564 nan 8.380 nan 0.000 0.495 143 I N 1.994 122.556 120.570 -0.014 0.000 2.411 143 I HA 0.303 4.442 4.170 -0.052 0.000 0.284 143 I C -0.816 175.317 176.117 0.027 0.000 1.012 143 I CA -0.929 60.380 61.300 0.015 0.000 1.119 143 I CB 1.510 39.536 38.000 0.045 0.000 1.261 143 I HN 0.349 nan 8.210 nan 0.000 0.448 144 D N 6.407 126.819 120.400 0.020 0.000 2.277 144 D HA 0.359 4.967 4.640 -0.052 0.000 0.249 144 D C -0.436 175.877 176.300 0.020 0.000 1.134 144 D CA 0.027 54.039 54.000 0.020 0.000 0.863 144 D CB 2.390 43.199 40.800 0.015 0.000 1.143 144 D HN 0.075 nan 8.370 nan 0.000 0.458 145 V N 2.634 122.564 119.914 0.027 0.000 2.482 145 V HA 0.202 4.291 4.120 -0.052 0.000 0.295 145 V C 0.061 176.168 176.094 0.021 0.000 1.026 145 V CA -0.703 61.614 62.300 0.029 0.000 0.856 145 V CB 2.061 33.921 31.823 0.062 0.000 1.001 145 V HN 0.468 nan 8.190 nan 0.000 0.424 146 T N 4.660 119.221 114.554 0.011 0.000 2.875 146 T HA 0.224 4.543 4.350 -0.052 0.000 0.307 146 T C 0.311 175.017 174.700 0.011 0.000 1.013 146 T CA -0.213 61.892 62.100 0.009 0.000 0.970 146 T CB -0.479 68.390 68.868 0.001 0.000 0.986 146 T HN 0.519 nan 8.240 nan 0.000 0.536 147 N N 3.205 121.915 118.700 0.016 0.000 2.475 147 N HA 0.025 4.734 4.740 -0.052 0.000 0.267 147 N C -0.337 175.177 175.510 0.007 0.000 1.169 147 N CA 0.013 53.072 53.050 0.015 0.000 0.947 147 N CB 1.029 39.528 38.487 0.020 0.000 1.061 147 N HN 0.562 nan 8.380 nan 0.000 0.466 148 D N 2.020 122.419 120.400 -0.001 0.000 2.557 148 D HA 0.403 5.012 4.640 -0.052 0.000 0.236 148 D C 0.756 177.039 176.300 -0.028 0.000 1.154 148 D CA -0.321 53.678 54.000 -0.003 0.000 0.985 148 D CB -0.280 40.535 40.800 0.025 0.000 1.010 148 D HN 0.732 nan 8.370 nan 0.000 0.516 149 G N 2.922 111.712 108.800 -0.016 0.000 4.399 149 G HA2 -0.064 3.865 3.960 -0.052 0.000 0.158 149 G HA3 -0.064 3.865 3.960 -0.052 0.000 0.158 149 G C -1.794 173.106 174.900 0.001 0.000 1.911 149 G CA -0.240 44.849 45.100 -0.018 0.000 0.926 149 G HN 0.505 nan 8.290 nan 0.000 0.292 150 P HA 0.697 nan 4.420 nan 0.000 0.274 150 P C -1.165 176.144 177.300 0.016 0.000 1.256 150 P CA -0.233 62.870 63.100 0.006 0.000 0.795 150 P CB 2.054 33.761 31.700 0.013 0.000 1.038 151 V N 0.651 120.569 119.914 0.007 0.000 2.447 151 V HA 0.295 4.384 4.120 -0.052 0.000 0.292 151 V C -0.165 175.944 176.094 0.025 0.000 1.021 151 V CA -0.302 62.017 62.300 0.033 0.000 0.850 151 V CB 1.595 33.415 31.823 -0.006 0.000 1.005 151 V HN 0.692 nan 8.190 nan 0.000 0.426 152 T N 6.319 120.898 114.554 0.042 0.000 2.829 152 T HA 0.695 5.014 4.350 -0.052 0.000 0.280 152 T C -0.732 173.997 174.700 0.048 0.000 0.999 152 T CA -0.408 61.721 62.100 0.049 0.000 0.983 152 T CB 1.550 70.446 68.868 0.046 0.000 0.968 152 T HN 0.265 nan 8.240 nan 0.000 0.446 153 I N 3.033 123.643 120.570 0.067 0.000 2.534 153 I HA 0.365 4.503 4.170 -0.052 0.000 0.288 153 I C -1.081 175.117 176.117 0.135 0.000 1.077 153 I CA -1.127 60.211 61.300 0.063 0.000 1.051 153 I CB 1.880 39.892 38.000 0.019 0.000 1.234 153 I HN 0.719 nan 8.210 nan 0.000 0.425 154 Y N 6.990 127.291 120.300 0.002 0.000 2.409 154 Y HA 0.740 5.240 4.550 -0.083 0.000 0.339 154 Y C -0.800 175.116 175.900 0.025 0.000 1.033 154 Y CA -0.532 57.575 58.100 0.011 0.000 1.094 154 Y CB 1.600 40.055 38.460 -0.008 0.000 1.210 154 Y HN 0.430 nan 8.280 nan 0.000 0.456 155 I N 5.415 125.531 120.570 -0.756 0.000 2.571 155 I HA 0.229 4.367 4.170 -0.052 0.000 0.289 155 I C -1.658 174.015 176.117 -0.741 0.000 1.115 155 I CA -0.699 60.290 61.300 -0.519 0.000 1.045 155 I CB 1.993 39.919 38.000 -0.125 0.000 1.238 155 I HN 0.533 nan 8.210 nan 0.000 0.424 156 D N 3.569 123.678 120.400 -0.484 0.000 2.481 156 D HA 0.203 4.811 4.640 -0.052 0.000 0.246 156 D C 1.111 177.336 176.300 -0.126 0.000 1.109 156 D CA -0.312 53.538 54.000 -0.250 0.000 0.845 156 D CB 1.833 42.586 40.800 -0.078 0.000 1.160 156 D HN 0.683 nan 8.370 nan 0.000 0.534 157 T N 0.337 114.844 114.554 -0.078 0.000 2.881 157 T HA -0.171 4.148 4.350 -0.052 0.000 0.270 157 T C 1.402 176.104 174.700 0.003 0.000 1.068 157 T CA 1.126 63.150 62.100 -0.126 0.000 1.131 157 T CB -0.443 68.400 68.868 -0.043 0.000 0.871 157 T HN 0.547 nan 8.240 nan 0.000 0.479 158 H N 0.676 119.683 119.070 -0.107 0.000 2.563 158 H HA 0.036 4.564 4.556 -0.047 0.000 0.272 158 H C 1.055 176.336 175.328 -0.079 0.000 1.005 158 H CA 0.479 56.470 56.048 -0.095 0.000 1.171 158 H CB 0.105 29.819 29.762 -0.080 0.000 1.351 158 H HN 0.416 nan 8.280 nan 0.000 0.602 159 D N 0.308 120.720 120.400 0.021 0.000 2.349 159 D HA 0.103 4.712 4.640 -0.052 0.000 0.215 159 D C 0.951 177.204 176.300 -0.078 0.000 1.016 159 D CA 0.524 54.512 54.000 -0.020 0.000 0.870 159 D CB 0.491 41.282 40.800 -0.016 0.000 0.917 159 D HN 0.323 nan 8.370 nan 0.000 0.524 160 I N 0.000 120.482 120.570 -0.147 0.000 2.984 160 I HA 0.000 4.139 4.170 -0.052 0.000 0.288 160 I CA 0.000 61.174 61.300 -0.210 0.000 1.566 160 I CB 0.000 37.783 38.000 -0.361 0.000 1.214 160 I HN 0.000 nan 8.210 nan 0.000 0.494