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 1k7d_1_A DATA FIRST_RESID 3 DATA SEQUENCE SSSEIKIVRD EYGMPHIYAN DTWHLFYGYG YVVAQDRLFQ MEMARRSTQG DATA SEQUENCE TVAEVLGKDF VKFDKDIRRN YWPDAIRAQI AALSPEDMSI LQGYADGMNA DATA SEQUENCE WIDKVNTNPE TLLPKQFNTF GFTPKRWEPF DVAMIFVGTM ANRFSDSTSE DATA SEQUENCE IDNLALLTAL KDKYGVSQGM AVFNQLKWLV NPSAPTTIAV QESNYPLKFN DATA SEQUENCE QQNSQT 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 3 S HA 0.000 nan 4.470 nan 0.000 0.327 3 S C 0.000 174.541 174.600 -0.099 0.000 1.055 3 S CA 0.000 58.165 58.200 -0.059 0.000 1.107 3 S CB 0.000 63.170 63.200 -0.049 0.000 0.593 4 S N 2.829 118.460 115.700 -0.115 0.000 2.537 4 S HA -0.058 3.487 4.470 -1.541 0.000 0.240 4 S C 1.469 175.828 174.600 -0.401 0.000 0.981 4 S CA 1.214 59.289 58.200 -0.208 0.000 0.948 4 S CB -0.508 62.614 63.200 -0.130 0.000 0.759 4 S HN 1.375 nan 8.310 nan 0.000 0.531 5 S N -0.275 115.290 115.700 -0.225 0.000 2.540 5 S HA 0.237 3.783 4.470 -1.541 0.000 0.218 5 S C 0.237 174.793 174.600 -0.073 0.000 0.977 5 S CA -0.595 57.528 58.200 -0.128 0.000 0.918 5 S CB -0.225 62.993 63.200 0.030 0.000 0.806 5 S HN 0.667 nan 8.310 nan 0.000 0.496 6 E N 1.011 121.141 120.200 -0.118 0.000 2.249 6 E HA 0.534 3.960 4.350 -1.541 0.000 0.280 6 E C -1.222 175.356 176.600 -0.037 0.000 1.016 6 E CA -0.605 55.762 56.400 -0.055 0.000 0.830 6 E CB 0.749 30.419 29.700 -0.051 0.000 1.081 6 E HN 0.421 nan 8.360 nan 0.000 0.395 7 I N 4.373 124.933 120.570 -0.016 0.000 2.478 7 I HA 0.280 3.526 4.170 -1.541 0.000 0.287 7 I C -0.390 175.725 176.117 -0.004 0.000 1.042 7 I CA -0.732 60.568 61.300 0.000 0.000 1.067 7 I CB 1.855 39.840 38.000 -0.026 0.000 1.233 7 I HN 0.377 nan 8.210 nan 0.000 0.431 8 K N 7.363 127.792 120.400 0.048 0.000 2.206 8 K HA 0.675 4.071 4.320 -1.541 0.000 0.264 8 K C -1.299 175.376 176.600 0.125 0.000 0.967 8 K CA -0.524 55.794 56.287 0.053 0.000 0.844 8 K CB 1.450 33.957 32.500 0.012 0.000 1.099 8 K HN 0.560 nan 8.250 nan 0.000 0.441 9 I N 4.613 125.225 120.570 0.070 0.000 2.389 9 I HA 0.279 3.524 4.170 -1.541 0.000 0.288 9 I C -0.960 175.211 176.117 0.089 0.000 0.999 9 I CA -1.101 60.248 61.300 0.081 0.000 1.129 9 I CB 1.960 39.974 38.000 0.024 0.000 1.288 9 I HN 0.243 nan 8.210 nan 0.000 0.444 10 V N 6.552 126.557 119.914 0.152 0.000 2.531 10 V HA 0.513 3.709 4.120 -1.541 0.000 0.301 10 V C -0.169 176.011 176.094 0.143 0.000 1.034 10 V CA -0.754 61.622 62.300 0.127 0.000 0.865 10 V CB 2.033 33.946 31.823 0.150 0.000 0.995 10 V HN 0.672 nan 8.190 nan 0.000 0.424 11 R N 2.286 122.837 120.500 0.085 0.000 2.604 11 R HA 0.571 3.986 4.340 -1.541 0.000 0.287 11 R C -0.728 175.625 176.300 0.087 0.000 0.970 11 R CA -0.789 55.359 56.100 0.079 0.000 0.946 11 R CB 1.822 32.137 30.300 0.024 0.000 1.127 11 R HN 0.914 nan 8.270 nan 0.000 0.473 12 D N 0.334 120.805 120.400 0.117 0.000 2.507 12 D HA 0.008 3.724 4.640 -1.541 0.000 0.280 12 D C 0.259 176.585 176.300 0.042 0.000 1.219 12 D CA -0.510 53.551 54.000 0.100 0.000 1.085 12 D CB 0.417 41.316 40.800 0.165 0.000 1.134 12 D HN 0.446 nan 8.370 nan 0.000 0.583 13 E N -1.899 118.305 120.200 0.007 0.000 2.472 13 E HA -0.092 3.333 4.350 -1.541 0.000 0.200 13 E C 0.374 176.748 176.600 -0.377 0.000 1.046 13 E CA 0.577 56.878 56.400 -0.165 0.000 0.871 13 E CB -0.184 29.392 29.700 -0.207 0.000 0.806 13 E HN 0.397 nan 8.360 nan 0.000 0.533 14 Y N -1.339 118.968 120.300 0.010 0.000 2.467 14 Y HA 0.256 3.883 4.550 -1.538 0.000 0.250 14 Y C 1.566 177.462 175.900 -0.006 0.000 1.155 14 Y CA 0.272 58.373 58.100 0.002 0.000 1.249 14 Y CB 1.444 39.906 38.460 0.002 0.000 1.146 14 Y HN 0.070 nan 8.280 nan 0.000 0.524 15 G N 0.676 109.520 108.800 0.074 0.000 2.175 15 G HA2 -0.333 2.702 3.960 -1.541 0.000 0.244 15 G HA3 -0.333 2.702 3.960 -1.541 0.000 0.244 15 G C 0.405 175.318 174.900 0.020 0.000 0.982 15 G CA 0.046 45.165 45.100 0.032 0.000 0.641 15 G HN 0.291 nan 8.290 nan 0.000 0.527 16 M N 3.037 122.664 119.600 0.045 0.000 2.268 16 M HA 0.415 3.970 4.480 -1.541 0.000 0.349 16 M C -1.948 174.299 176.300 -0.088 0.000 1.485 16 M CA -1.398 53.881 55.300 -0.034 0.000 1.094 16 M CB 0.732 33.318 32.600 -0.023 0.000 1.843 16 M HN 0.075 nan 8.290 nan 0.000 0.460 17 P HA 0.214 nan 4.420 nan 0.000 0.284 17 P C -1.590 175.479 177.300 -0.386 0.000 1.253 17 P CA 0.021 63.017 63.100 -0.172 0.000 0.800 17 P CB 0.723 32.331 31.700 -0.153 0.000 0.961 18 H N 2.982 122.010 119.070 -0.070 0.000 2.547 18 H HA 0.365 3.997 4.556 -1.540 0.000 0.342 18 H C -0.155 175.096 175.328 -0.128 0.000 1.048 18 H CA -0.580 55.386 56.048 -0.137 0.000 1.204 18 H CB 1.484 31.225 29.762 -0.036 0.000 1.493 18 H HN 0.261 nan 8.280 nan 0.000 0.511 19 I N 4.223 124.671 120.570 -0.203 0.000 2.359 19 I HA 0.169 3.415 4.170 -1.541 0.000 0.294 19 I C -0.452 175.487 176.117 -0.295 0.000 0.987 19 I CA -0.669 60.540 61.300 -0.152 0.000 1.225 19 I CB 0.511 38.396 38.000 -0.191 0.000 1.366 19 I HN 0.418 nan 8.210 nan 0.000 0.466 20 Y N 4.396 124.671 120.300 -0.042 0.000 2.328 20 Y HA 0.743 4.370 4.550 -1.539 0.000 0.336 20 Y C 0.287 176.162 175.900 -0.042 0.000 0.960 20 Y CA -0.791 57.285 58.100 -0.040 0.000 1.134 20 Y CB 1.950 40.390 38.460 -0.034 0.000 1.166 20 Y HN 0.686 nan 8.280 nan 0.000 0.464 21 A N 2.426 125.285 122.820 0.066 0.000 2.612 21 A HA 0.426 3.822 4.320 -1.541 0.000 0.293 21 A C -0.222 177.377 177.584 0.026 0.000 1.075 21 A CA -0.890 51.170 52.037 0.039 0.000 0.680 21 A CB 1.192 20.227 19.000 0.057 0.000 1.279 21 A HN 0.772 nan 8.150 nan 0.000 0.411 22 N N 0.040 118.737 118.700 -0.004 0.000 2.173 22 N HA -0.063 3.752 4.740 -1.541 0.000 0.184 22 N C -0.255 175.282 175.510 0.045 0.000 1.025 22 N CA 1.731 54.781 53.050 -0.000 0.000 0.852 22 N CB 0.127 38.586 38.487 -0.048 0.000 0.998 22 N HN 0.892 nan 8.380 nan 0.000 0.427 23 D N -1.387 119.070 120.400 0.094 0.000 2.374 23 D HA 0.222 3.937 4.640 -1.541 0.000 0.239 23 D C 0.749 177.204 176.300 0.259 0.000 0.991 23 D CA -0.530 53.577 54.000 0.178 0.000 0.960 23 D CB 0.696 41.622 40.800 0.210 0.000 1.284 23 D HN -0.260 nan 8.370 nan 0.000 0.512 24 T N -0.315 114.402 114.554 0.272 0.000 2.597 24 T HA -0.216 3.209 4.350 -1.541 0.000 0.267 24 T C 1.206 176.175 174.700 0.448 0.000 1.053 24 T CA 1.924 64.235 62.100 0.351 0.000 1.165 24 T CB -0.707 68.350 68.868 0.315 0.000 0.863 24 T HN 0.622 nan 8.240 nan 0.000 0.427 25 W N 1.293 122.741 121.300 0.246 0.000 2.338 25 W HA -0.186 3.550 4.660 -1.539 0.000 0.304 25 W C 2.226 178.837 176.519 0.153 0.000 1.212 25 W CA 1.602 59.063 57.345 0.194 0.000 1.264 25 W CB -0.457 29.055 29.460 0.087 0.000 1.142 25 W HN 0.453 nan 8.180 nan 0.000 0.512 26 H N -0.617 118.641 119.070 0.312 0.000 2.387 26 H HA -0.168 3.463 4.556 -1.541 0.000 0.299 26 H C 1.944 177.255 175.328 -0.029 0.000 1.090 26 H CA 2.040 58.119 56.048 0.053 0.000 1.332 26 H CB -0.756 29.068 29.762 0.103 0.000 1.386 26 H HN 0.166 nan 8.280 nan 0.000 0.516 27 L N -0.356 120.933 121.223 0.110 0.000 1.976 27 L HA -0.153 3.262 4.340 -1.541 0.000 0.209 27 L C 1.552 178.302 176.870 -0.200 0.000 1.071 27 L CA 1.664 56.443 54.840 -0.101 0.000 0.746 27 L CB -0.597 41.331 42.059 -0.219 0.000 0.890 27 L HN 0.140 nan 8.230 nan 0.000 0.432 28 F N -2.036 117.952 119.950 0.063 0.000 2.365 28 F HA -0.167 3.434 4.527 -1.543 0.000 0.300 28 F C 2.269 178.021 175.800 -0.081 0.000 1.090 28 F CA 1.270 59.308 58.000 0.064 0.000 1.408 28 F CB -0.867 38.196 39.000 0.105 0.000 1.060 28 F HN 0.167 nan 8.300 nan 0.000 0.534 29 Y N 0.894 121.043 120.300 -0.252 0.000 2.165 29 Y HA -0.151 3.475 4.550 -1.540 0.000 0.286 29 Y C 2.439 178.205 175.900 -0.222 0.000 1.155 29 Y CA 1.503 59.359 58.100 -0.407 0.000 1.164 29 Y CB -0.882 37.131 38.460 -0.746 0.000 0.978 29 Y HN 0.013 nan 8.280 nan 0.000 0.513 30 G N -0.938 107.915 108.800 0.089 0.000 2.402 30 G HA2 -0.329 2.707 3.960 -1.541 0.000 0.216 30 G HA3 -0.329 2.707 3.960 -1.541 0.000 0.216 30 G C 1.586 176.499 174.900 0.021 0.000 1.162 30 G CA 0.943 46.073 45.100 0.049 0.000 0.777 30 G HN 0.496 nan 8.290 nan 0.000 0.539 31 Y N 2.320 122.507 120.300 -0.188 0.000 2.145 31 Y HA -0.082 3.542 4.550 -1.545 0.000 0.286 31 Y C 2.760 178.409 175.900 -0.417 0.000 1.145 31 Y CA 1.226 59.185 58.100 -0.235 0.000 1.148 31 Y CB -0.929 37.443 38.460 -0.146 0.000 0.981 31 Y HN 0.129 nan 8.280 nan 0.000 0.507 32 G N -1.133 107.350 108.800 -0.529 0.000 2.440 32 G HA2 -0.362 2.674 3.960 -1.541 0.000 0.218 32 G HA3 -0.362 2.674 3.960 -1.541 0.000 0.218 32 G C 1.701 176.318 174.900 -0.472 0.000 1.154 32 G CA 1.024 45.571 45.100 -0.923 0.000 0.767 32 G HN 0.517 nan 8.290 nan 0.000 0.552 33 Y N 1.620 121.669 120.300 -0.418 0.000 2.049 33 Y HA -0.243 3.382 4.550 -1.541 0.000 0.277 33 Y C 3.077 178.779 175.900 -0.330 0.000 1.143 33 Y CA 2.531 60.446 58.100 -0.307 0.000 1.115 33 Y CB -0.554 37.792 38.460 -0.191 0.000 0.975 33 Y HN 0.127 nan 8.280 nan 0.000 0.487 34 V N -2.586 117.293 119.914 -0.059 0.000 2.568 34 V HA -0.211 2.984 4.120 -1.541 0.000 0.253 34 V C 2.002 177.968 176.094 -0.214 0.000 1.072 34 V CA 1.742 63.941 62.300 -0.167 0.000 1.084 34 V CB -1.503 30.277 31.823 -0.072 0.000 0.676 34 V HN 0.278 nan 8.190 nan 0.000 0.469 35 V N 1.101 120.902 119.914 -0.188 0.000 2.358 35 V HA -0.113 3.083 4.120 -1.541 0.000 0.246 35 V C 3.088 179.057 176.094 -0.209 0.000 1.047 35 V CA 2.159 64.360 62.300 -0.165 0.000 1.035 35 V CB -1.164 30.527 31.823 -0.220 0.000 0.658 35 V HN 0.667 nan 8.190 nan 0.000 0.452 36 A N -1.250 121.397 122.820 -0.288 0.000 2.067 36 A HA -0.220 3.176 4.320 -1.541 0.000 0.219 36 A C 2.151 179.637 177.584 -0.163 0.000 1.158 36 A CA 1.441 53.370 52.037 -0.179 0.000 0.661 36 A CB -0.354 18.567 19.000 -0.132 0.000 0.801 36 A HN 0.632 nan 8.150 nan 0.000 0.452 37 Q N -0.703 118.792 119.800 -0.509 0.000 2.137 37 Q HA -0.119 3.296 4.340 -1.541 0.000 0.198 37 Q C 1.041 176.912 176.000 -0.214 0.000 0.960 37 Q CA 1.371 56.808 55.803 -0.609 0.000 0.847 37 Q CB -0.021 28.211 28.738 -0.844 0.000 0.915 37 Q HN 0.593 nan 8.270 nan 0.000 0.448 38 D N -0.480 119.825 120.400 -0.158 0.000 2.262 38 D HA 0.011 3.726 4.640 -1.541 0.000 0.212 38 D C 0.876 177.172 176.300 -0.006 0.000 0.964 38 D CA 0.741 54.700 54.000 -0.068 0.000 0.875 38 D CB 0.464 41.228 40.800 -0.060 0.000 0.996 38 D HN 0.017 nan 8.370 nan 0.000 0.497 39 R N 0.572 121.072 120.500 0.001 0.000 2.615 39 R HA 0.163 3.579 4.340 -1.541 0.000 0.448 39 R C 1.323 177.675 176.300 0.086 0.000 1.009 39 R CA -0.256 55.870 56.100 0.044 0.000 1.111 39 R CB -0.003 30.314 30.300 0.028 0.000 1.461 39 R HN 0.055 nan 8.270 nan 0.000 0.587 40 L N 0.658 121.963 121.223 0.136 0.000 1.997 40 L HA -0.167 3.248 4.340 -1.541 0.000 0.216 40 L C 1.885 178.948 176.870 0.321 0.000 1.074 40 L CA 1.905 56.889 54.840 0.240 0.000 0.763 40 L CB -0.579 41.685 42.059 0.341 0.000 0.890 40 L HN 0.171 nan 8.230 nan 0.000 0.434 41 F N 0.103 120.106 119.950 0.088 0.000 2.095 41 F HA -0.272 3.331 4.527 -1.540 0.000 0.298 41 F C 2.721 178.466 175.800 -0.092 0.000 1.104 41 F CA 2.177 60.056 58.000 -0.202 0.000 1.232 41 F CB -0.589 38.154 39.000 -0.428 0.000 0.987 41 F HN 0.384 nan 8.300 nan 0.000 0.475 42 Q N -0.528 119.268 119.800 -0.006 0.000 2.096 42 Q HA -0.226 3.189 4.340 -1.541 0.000 0.204 42 Q C 2.050 178.024 176.000 -0.043 0.000 0.982 42 Q CA 1.847 57.608 55.803 -0.070 0.000 0.850 42 Q CB -0.115 28.635 28.738 0.019 0.000 0.901 42 Q HN 0.330 nan 8.270 nan 0.000 0.422 43 M N 0.285 119.925 119.600 0.066 0.000 2.254 43 M HA -0.094 3.461 4.480 -1.541 0.000 0.265 43 M C 1.977 178.504 176.300 0.378 0.000 1.066 43 M CA 1.308 56.729 55.300 0.201 0.000 1.123 43 M CB -0.741 31.931 32.600 0.121 0.000 1.388 43 M HN 0.244 nan 8.290 nan 0.000 0.425 44 E N 0.864 121.245 120.200 0.303 0.000 2.077 44 E HA -0.137 3.289 4.350 -1.541 0.000 0.193 44 E C 1.853 178.448 176.600 -0.009 0.000 0.989 44 E CA 1.449 58.011 56.400 0.272 0.000 0.800 44 E CB -0.034 29.880 29.700 0.357 0.000 0.746 44 E HN 0.232 nan 8.360 nan 0.000 0.452 45 M N 0.001 119.453 119.600 -0.247 0.000 2.319 45 M HA 0.129 3.684 4.480 -1.541 0.000 0.265 45 M C 2.202 178.395 176.300 -0.178 0.000 1.068 45 M CA 1.289 56.387 55.300 -0.337 0.000 1.118 45 M CB -1.056 31.173 32.600 -0.619 0.000 1.395 45 M HN 0.278 nan 8.290 nan 0.000 0.435 46 A N 0.205 122.975 122.820 -0.084 0.000 1.930 46 A HA -0.165 3.230 4.320 -1.541 0.000 0.217 46 A C 2.372 179.948 177.584 -0.013 0.000 1.175 46 A CA 1.654 53.678 52.037 -0.022 0.000 0.627 46 A CB -0.661 18.361 19.000 0.037 0.000 0.815 46 A HN 0.471 nan 8.150 nan 0.000 0.443 47 R N -0.443 120.055 120.500 -0.003 0.000 2.096 47 R HA -0.090 3.325 4.340 -1.541 0.000 0.235 47 R C 2.288 178.516 176.300 -0.121 0.000 1.127 47 R CA 1.530 57.553 56.100 -0.128 0.000 0.968 47 R CB -0.220 29.834 30.300 -0.410 0.000 0.861 47 R HN 0.491 nan 8.270 nan 0.000 0.440 48 R N -0.514 119.926 120.500 -0.100 0.000 2.115 48 R HA 0.019 3.434 4.340 -1.541 0.000 0.226 48 R C 2.320 178.624 176.300 0.008 0.000 1.100 48 R CA 1.503 57.556 56.100 -0.078 0.000 0.980 48 R CB 0.031 30.253 30.300 -0.128 0.000 0.875 48 R HN 0.181 nan 8.270 nan 0.000 0.445 49 S N -0.098 115.614 115.700 0.021 0.000 2.371 49 S HA -0.098 3.447 4.470 -1.541 0.000 0.224 49 S C 1.977 176.647 174.600 0.117 0.000 1.029 49 S CA 1.755 60.067 58.200 0.186 0.000 0.978 49 S CB -0.091 63.165 63.200 0.094 0.000 0.833 49 S HN 0.539 nan 8.310 nan 0.000 0.466 50 T N -0.119 114.418 114.554 -0.029 0.000 3.085 50 T HA 0.108 3.533 4.350 -1.541 0.000 0.263 50 T C 1.325 175.892 174.700 -0.222 0.000 1.127 50 T CA 0.537 62.547 62.100 -0.151 0.000 1.103 50 T CB -0.126 68.625 68.868 -0.195 0.000 0.921 50 T HN 0.359 nan 8.240 nan 0.000 0.510 51 Q N 0.341 120.081 119.800 -0.100 0.000 2.246 51 Q HA 0.376 3.791 4.340 -1.541 0.000 0.222 51 Q C 1.101 177.137 176.000 0.059 0.000 0.851 51 Q CA 0.065 55.860 55.803 -0.013 0.000 0.945 51 Q CB 0.905 29.667 28.738 0.041 0.000 1.122 51 Q HN 0.645 nan 8.270 nan 0.000 0.508 52 G N 2.239 111.055 108.800 0.027 0.000 2.256 52 G HA2 -0.245 2.790 3.960 -1.541 0.000 0.272 52 G HA3 -0.245 2.790 3.960 -1.541 0.000 0.272 52 G C 0.362 175.296 174.900 0.057 0.000 1.076 52 G CA 0.657 45.778 45.100 0.034 0.000 0.882 52 G HN 0.360 nan 8.290 nan 0.000 0.497 53 T N -3.467 111.113 114.554 0.045 0.000 3.296 53 T HA 0.488 3.913 4.350 -1.541 0.000 0.285 53 T C 1.736 176.406 174.700 -0.050 0.000 1.014 53 T CA 0.591 62.687 62.100 -0.006 0.000 0.920 53 T CB 0.964 69.807 68.868 -0.042 0.000 1.143 53 T HN 0.347 nan 8.240 nan 0.000 0.522 54 V N 1.368 121.277 119.914 -0.008 0.000 2.379 54 V HA -0.003 3.193 4.120 -1.541 0.000 0.245 54 V C 3.133 179.114 176.094 -0.188 0.000 1.044 54 V CA 1.842 64.041 62.300 -0.169 0.000 1.036 54 V CB -1.209 30.469 31.823 -0.242 0.000 0.664 54 V HN 0.687 nan 8.190 nan 0.000 0.453 55 A N -0.116 122.701 122.820 -0.004 0.000 1.948 55 A HA -0.301 3.094 4.320 -1.541 0.000 0.220 55 A C 2.118 179.684 177.584 -0.031 0.000 1.177 55 A CA 2.086 54.151 52.037 0.046 0.000 0.636 55 A CB -0.573 18.502 19.000 0.124 0.000 0.815 55 A HN 0.646 nan 8.150 nan 0.000 0.449 56 E N -0.715 119.444 120.200 -0.069 0.000 2.171 56 E HA -0.191 3.234 4.350 -1.541 0.000 0.197 56 E C 1.857 178.370 176.600 -0.144 0.000 0.997 56 E CA 1.893 58.237 56.400 -0.092 0.000 0.810 56 E CB -0.273 29.360 29.700 -0.111 0.000 0.738 56 E HN 0.766 nan 8.360 nan 0.000 0.467 57 V N -3.080 116.692 119.914 -0.236 0.000 3.570 57 V HA 0.125 3.321 4.120 -1.541 0.000 0.257 57 V C 1.554 177.563 176.094 -0.140 0.000 1.272 57 V CA 0.231 62.345 62.300 -0.310 0.000 1.079 57 V CB 0.071 31.396 31.823 -0.830 0.000 0.829 57 V HN 0.101 nan 8.190 nan 0.000 0.454 58 L N 1.347 122.485 121.223 -0.141 0.000 2.664 58 L HA 0.701 4.117 4.340 -1.541 0.000 0.233 58 L C 1.201 178.128 176.870 0.094 0.000 1.113 58 L CA 0.579 55.388 54.840 -0.051 0.000 0.896 58 L CB 0.027 41.884 42.059 -0.337 0.000 1.163 58 L HN 0.645 nan 8.230 nan 0.000 0.497 59 G N 1.834 110.686 108.800 0.086 0.000 2.685 59 G HA2 -0.272 2.764 3.960 -1.541 0.000 0.387 59 G HA3 -0.272 2.764 3.960 -1.541 0.000 0.387 59 G C 0.510 175.526 174.900 0.192 0.000 1.324 59 G CA 0.022 45.199 45.100 0.128 0.000 0.878 59 G HN 0.352 nan 8.290 nan 0.000 0.527 60 K N -0.738 119.735 120.400 0.122 0.000 2.360 60 K HA -0.096 3.299 4.320 -1.541 0.000 0.201 60 K C 1.220 177.865 176.600 0.076 0.000 1.046 60 K CA 2.136 58.478 56.287 0.092 0.000 0.940 60 K CB -0.048 32.482 32.500 0.050 0.000 0.748 60 K HN 0.336 nan 8.250 nan 0.000 0.465 61 D N 0.291 120.738 120.400 0.078 0.000 2.350 61 D HA -0.077 3.638 4.640 -1.541 0.000 0.216 61 D C 0.342 176.451 176.300 -0.318 0.000 0.968 61 D CA 0.837 54.762 54.000 -0.125 0.000 0.894 61 D CB -0.013 40.664 40.800 -0.206 0.000 0.909 61 D HN 0.337 nan 8.370 nan 0.000 0.520 62 F N -0.649 119.326 119.950 0.042 0.000 2.668 62 F HA 0.140 3.741 4.527 -1.544 0.000 0.301 62 F C 1.788 177.667 175.800 0.132 0.000 1.106 62 F CA -0.243 57.811 58.000 0.091 0.000 1.289 62 F CB 0.129 39.157 39.000 0.048 0.000 1.006 62 F HN -0.235 nan 8.300 nan 0.000 0.535 63 V N 0.352 120.377 119.914 0.185 0.000 2.270 63 V HA -0.291 2.904 4.120 -1.541 0.000 0.245 63 V C 2.603 178.761 176.094 0.106 0.000 1.043 63 V CA 1.986 64.363 62.300 0.128 0.000 1.014 63 V CB -0.330 31.536 31.823 0.072 0.000 0.645 63 V HN 0.308 nan 8.190 nan 0.000 0.447 64 K N -0.609 119.840 120.400 0.081 0.000 2.097 64 K HA -0.230 3.166 4.320 -1.541 0.000 0.206 64 K C 2.114 178.759 176.600 0.074 0.000 1.049 64 K CA 1.849 58.168 56.287 0.054 0.000 0.933 64 K CB -0.312 32.207 32.500 0.031 0.000 0.717 64 K HN 0.390 nan 8.250 nan 0.000 0.442 65 F N 2.272 122.236 119.950 0.022 0.000 2.069 65 F HA -0.265 3.334 4.527 -1.548 0.000 0.298 65 F C 1.679 177.517 175.800 0.063 0.000 1.113 65 F CA 1.992 60.024 58.000 0.053 0.000 1.214 65 F CB -0.341 38.740 39.000 0.135 0.000 0.978 65 F HN 0.112 nan 8.300 nan 0.000 0.474 66 D N 0.516 120.978 120.400 0.102 0.000 2.097 66 D HA -0.172 3.544 4.640 -1.541 0.000 0.195 66 D C 2.231 178.478 176.300 -0.088 0.000 0.989 66 D CA 1.550 55.549 54.000 -0.003 0.000 0.827 66 D CB -0.327 40.543 40.800 0.117 0.000 0.966 66 D HN 0.360 nan 8.370 nan 0.000 0.456 67 K N 0.535 120.910 120.400 -0.041 0.000 2.063 67 K HA -0.148 3.248 4.320 -1.541 0.000 0.208 67 K C 1.631 178.183 176.600 -0.081 0.000 1.048 67 K CA 1.146 57.406 56.287 -0.045 0.000 0.928 67 K CB -0.141 32.348 32.500 -0.020 0.000 0.713 67 K HN 0.132 nan 8.250 nan 0.000 0.442 68 D N 1.085 121.409 120.400 -0.126 0.000 2.117 68 D HA -0.125 3.591 4.640 -1.541 0.000 0.197 68 D C 1.962 178.160 176.300 -0.171 0.000 0.987 68 D CA 0.827 54.743 54.000 -0.140 0.000 0.829 68 D CB -0.136 40.570 40.800 -0.157 0.000 0.961 68 D HN 0.053 nan 8.370 nan 0.000 0.460 69 I N 1.009 121.394 120.570 -0.308 0.000 2.163 69 I HA -0.225 3.021 4.170 -1.541 0.000 0.243 69 I C 2.264 178.391 176.117 0.017 0.000 1.085 69 I CA 1.225 62.387 61.300 -0.231 0.000 1.347 69 I CB -0.718 37.057 38.000 -0.375 0.000 1.044 69 I HN 0.062 nan 8.210 nan 0.000 0.408 70 R N 0.209 120.720 120.500 0.018 0.000 2.148 70 R HA -0.059 3.356 4.340 -1.541 0.000 0.227 70 R C 2.156 178.462 176.300 0.009 0.000 1.103 70 R CA 0.590 56.728 56.100 0.064 0.000 0.983 70 R CB -0.224 30.059 30.300 -0.027 0.000 0.874 70 R HN 0.401 nan 8.270 nan 0.000 0.451 71 R N 0.210 120.717 120.500 0.011 0.000 2.276 71 R HA -0.009 3.406 4.340 -1.541 0.000 0.203 71 R C 1.104 177.446 176.300 0.069 0.000 1.017 71 R CA 0.612 56.730 56.100 0.029 0.000 1.010 71 R CB -0.079 30.227 30.300 0.010 0.000 0.900 71 R HN 0.103 nan 8.270 nan 0.000 0.469 72 N N -0.034 118.723 118.700 0.095 0.000 2.280 72 N HA -0.021 3.795 4.740 -1.541 0.000 0.192 72 N C -0.958 174.686 175.510 0.223 0.000 1.109 72 N CA -0.087 53.029 53.050 0.110 0.000 0.855 72 N CB 0.414 38.926 38.487 0.041 0.000 0.974 72 N HN 0.147 nan 8.380 nan 0.000 0.482 73 Y N -3.367 116.969 120.300 0.060 0.000 2.670 73 Y HA 0.524 4.152 4.550 -1.536 0.000 0.334 73 Y C -1.902 174.130 175.900 0.220 0.000 1.185 73 Y CA -1.797 56.369 58.100 0.110 0.000 1.053 73 Y CB 0.453 38.939 38.460 0.043 0.000 1.298 73 Y HN -0.098 nan 8.280 nan 0.000 0.459 74 W N 6.067 127.281 121.300 -0.144 0.000 2.466 74 W HA 0.325 4.059 4.660 -1.544 0.000 0.303 74 W C -2.302 174.130 176.519 -0.145 0.000 0.999 74 W CA -2.293 54.909 57.345 -0.239 0.000 1.437 74 W CB 2.118 31.532 29.460 -0.077 0.000 1.274 74 W HN 0.583 nan 8.180 nan 0.000 0.417 75 P HA -0.242 nan 4.420 nan 0.000 0.215 75 P C 1.016 178.388 177.300 0.121 0.000 1.157 75 P CA 1.822 64.934 63.100 0.020 0.000 0.874 75 P CB 0.428 32.027 31.700 -0.168 0.000 0.790 76 D N -0.015 120.321 120.400 -0.107 0.000 2.158 76 D HA -0.153 3.562 4.640 -1.541 0.000 0.197 76 D C 2.093 178.518 176.300 0.209 0.000 0.995 76 D CA 1.802 55.829 54.000 0.045 0.000 0.846 76 D CB -0.823 39.999 40.800 0.036 0.000 0.941 76 D HN 0.182 nan 8.370 nan 0.000 0.456 77 A N 0.391 123.412 122.820 0.336 0.000 1.929 77 A HA -0.086 3.310 4.320 -1.541 0.000 0.216 77 A C 2.104 179.824 177.584 0.226 0.000 1.176 77 A CA 0.570 52.774 52.037 0.278 0.000 0.628 77 A CB -0.292 18.889 19.000 0.301 0.000 0.816 77 A HN 0.100 nan 8.150 nan 0.000 0.444 78 I N -0.065 120.669 120.570 0.274 0.000 2.252 78 I HA -0.180 3.066 4.170 -1.541 0.000 0.245 78 I C 2.509 178.776 176.117 0.250 0.000 1.102 78 I CA 1.329 62.777 61.300 0.245 0.000 1.385 78 I CB -1.271 36.886 38.000 0.262 0.000 1.064 78 I HN 0.354 nan 8.210 nan 0.000 0.414 79 R N 0.675 121.355 120.500 0.300 0.000 2.081 79 R HA -0.112 3.304 4.340 -1.541 0.000 0.235 79 R C 2.365 178.754 176.300 0.147 0.000 1.131 79 R CA 1.560 57.802 56.100 0.235 0.000 0.960 79 R CB -0.340 30.037 30.300 0.128 0.000 0.856 79 R HN 0.358 nan 8.270 nan 0.000 0.436 80 A N 0.865 123.764 122.820 0.132 0.000 1.930 80 A HA -0.192 3.203 4.320 -1.541 0.000 0.217 80 A C 2.016 179.653 177.584 0.088 0.000 1.175 80 A CA 1.065 53.161 52.037 0.098 0.000 0.627 80 A CB -0.314 18.744 19.000 0.096 0.000 0.815 80 A HN 0.310 nan 8.150 nan 0.000 0.443 81 Q N -0.515 119.343 119.800 0.097 0.000 2.061 81 Q HA -0.163 3.252 4.340 -1.541 0.000 0.204 81 Q C 1.958 177.998 176.000 0.066 0.000 0.984 81 Q CA 1.774 57.623 55.803 0.076 0.000 0.846 81 Q CB -0.353 28.432 28.738 0.079 0.000 0.902 81 Q HN 0.743 nan 8.270 nan 0.000 0.421 82 I N 0.325 120.944 120.570 0.082 0.000 2.286 82 I HA -0.280 2.965 4.170 -1.541 0.000 0.248 82 I C 2.272 178.428 176.117 0.064 0.000 1.115 82 I CA 0.973 62.316 61.300 0.072 0.000 1.392 82 I CB -0.285 37.778 38.000 0.105 0.000 1.065 82 I HN 0.174 nan 8.210 nan 0.000 0.418 83 A N 0.385 123.247 122.820 0.069 0.000 2.015 83 A HA -0.025 3.370 4.320 -1.541 0.000 0.219 83 A C 2.348 179.959 177.584 0.046 0.000 1.163 83 A CA 1.557 53.628 52.037 0.057 0.000 0.646 83 A CB -0.586 18.447 19.000 0.055 0.000 0.806 83 A HN 0.418 nan 8.150 nan 0.000 0.448 84 A N -0.790 122.057 122.820 0.045 0.000 2.251 84 A HA 0.440 3.836 4.320 -1.541 0.000 0.209 84 A C 0.812 178.415 177.584 0.031 0.000 1.187 84 A CA -0.256 51.803 52.037 0.037 0.000 0.823 84 A CB -0.338 18.684 19.000 0.037 0.000 0.846 84 A HN 0.425 nan 8.150 nan 0.000 0.486 85 L N 1.647 122.889 121.223 0.031 0.000 2.426 85 L HA 0.151 3.566 4.340 -1.541 0.000 0.271 85 L C 1.160 178.046 176.870 0.027 0.000 1.169 85 L CA -0.404 54.451 54.840 0.024 0.000 0.836 85 L CB 0.854 42.925 42.059 0.019 0.000 1.112 85 L HN 0.446 nan 8.230 nan 0.000 0.465 86 S N 2.234 117.948 115.700 0.024 0.000 2.580 86 S HA 0.125 3.670 4.470 -1.541 0.000 0.266 86 S C -1.811 172.811 174.600 0.036 0.000 1.354 86 S CA -1.034 57.182 58.200 0.028 0.000 1.008 86 S CB 0.591 63.807 63.200 0.027 0.000 0.898 86 S HN 0.451 nan 8.310 nan 0.000 0.555 87 P HA -0.056 nan 4.420 nan 0.000 0.218 87 P C 1.304 178.644 177.300 0.068 0.000 1.148 87 P CA 1.142 64.273 63.100 0.051 0.000 0.822 87 P CB 0.062 31.788 31.700 0.043 0.000 0.784 88 E N -0.333 119.905 120.200 0.063 0.000 2.072 88 E HA -0.150 3.275 4.350 -1.541 0.000 0.190 88 E C 1.571 178.208 176.600 0.062 0.000 0.982 88 E CA 1.234 57.682 56.400 0.079 0.000 0.803 88 E CB -0.663 29.080 29.700 0.072 0.000 0.755 88 E HN 0.083 nan 8.360 nan 0.000 0.453 89 D N -0.447 119.971 120.400 0.030 0.000 2.144 89 D HA -0.138 3.578 4.640 -1.541 0.000 0.200 89 D C 1.746 178.038 176.300 -0.013 0.000 0.978 89 D CA 0.862 54.856 54.000 -0.010 0.000 0.833 89 D CB -0.208 40.582 40.800 -0.016 0.000 0.961 89 D HN 0.207 nan 8.370 nan 0.000 0.470 90 M N 0.614 120.231 119.600 0.028 0.000 2.117 90 M HA -0.074 3.482 4.480 -1.541 0.000 0.262 90 M C 1.913 178.268 176.300 0.092 0.000 1.065 90 M CA 1.298 56.629 55.300 0.051 0.000 1.114 90 M CB -0.487 32.154 32.600 0.068 0.000 1.361 90 M HN -0.244 nan 8.290 nan 0.000 0.408 91 S N 0.296 116.076 115.700 0.133 0.000 2.440 91 S HA -0.084 3.461 4.470 -1.541 0.000 0.238 91 S C 1.823 176.534 174.600 0.186 0.000 1.010 91 S CA 1.352 59.703 58.200 0.252 0.000 0.972 91 S CB -0.679 62.690 63.200 0.282 0.000 0.774 91 S HN 0.577 nan 8.310 nan 0.000 0.501 92 I N 0.757 121.317 120.570 -0.017 0.000 2.286 92 I HA -0.132 3.113 4.170 -1.541 0.000 0.245 92 I C 1.976 177.963 176.117 -0.217 0.000 1.104 92 I CA 1.048 62.149 61.300 -0.333 0.000 1.397 92 I CB -0.257 37.351 38.000 -0.655 0.000 1.072 92 I HN 0.248 nan 8.210 nan 0.000 0.417 93 L N -0.161 120.994 121.223 -0.114 0.000 2.095 93 L HA -0.174 3.241 4.340 -1.541 0.000 0.204 93 L C 2.635 179.552 176.870 0.080 0.000 1.080 93 L CA 1.040 55.846 54.840 -0.058 0.000 0.759 93 L CB -0.538 41.494 42.059 -0.045 0.000 0.914 93 L HN 0.235 nan 8.230 nan 0.000 0.439 94 Q N 0.579 120.468 119.800 0.149 0.000 2.050 94 Q HA -0.123 3.293 4.340 -1.541 0.000 0.202 94 Q C 2.097 178.227 176.000 0.218 0.000 0.980 94 Q CA 2.028 57.982 55.803 0.251 0.000 0.840 94 Q CB -0.582 28.369 28.738 0.355 0.000 0.898 94 Q HN 0.387 nan 8.270 nan 0.000 0.424 95 G N -0.729 108.121 108.800 0.083 0.000 2.459 95 G HA2 -0.332 2.704 3.960 -1.541 0.000 0.217 95 G HA3 -0.332 2.704 3.960 -1.541 0.000 0.217 95 G C 1.299 176.098 174.900 -0.168 0.000 1.183 95 G CA 0.966 45.809 45.100 -0.429 0.000 0.776 95 G HN 0.485 nan 8.290 nan 0.000 0.552 96 Y N 1.987 122.229 120.300 -0.097 0.000 2.081 96 Y HA -0.115 3.511 4.550 -1.540 0.000 0.280 96 Y C 3.021 178.816 175.900 -0.175 0.000 1.163 96 Y CA 1.830 59.858 58.100 -0.121 0.000 1.135 96 Y CB -0.484 37.896 38.460 -0.134 0.000 0.970 96 Y HN 0.257 nan 8.280 nan 0.000 0.498 97 A N -0.140 122.808 122.820 0.213 0.000 1.902 97 A HA -0.206 3.190 4.320 -1.541 0.000 0.217 97 A C 1.983 179.580 177.584 0.023 0.000 1.181 97 A CA 2.014 54.153 52.037 0.170 0.000 0.623 97 A CB -0.883 18.267 19.000 0.249 0.000 0.818 97 A HN 0.538 nan 8.150 nan 0.000 0.443 98 D N -0.330 120.065 120.400 -0.009 0.000 2.097 98 D HA -0.092 3.624 4.640 -1.541 0.000 0.195 98 D C 2.115 178.169 176.300 -0.411 0.000 0.989 98 D CA 1.542 55.522 54.000 -0.034 0.000 0.827 98 D CB -0.731 40.174 40.800 0.176 0.000 0.966 98 D HN 0.423 nan 8.370 nan 0.000 0.456 99 G N 0.464 108.787 108.800 -0.795 0.000 2.418 99 G HA2 -0.250 2.786 3.960 -1.541 0.000 0.217 99 G HA3 -0.250 2.786 3.960 -1.541 0.000 0.217 99 G C 1.688 176.309 174.900 -0.464 0.000 1.158 99 G CA 0.608 45.042 45.100 -1.109 0.000 0.771 99 G HN 0.210 nan 8.290 nan 0.000 0.545 100 M N 0.536 119.901 119.600 -0.392 0.000 2.159 100 M HA -0.063 3.493 4.480 -1.541 0.000 0.263 100 M C 2.359 178.570 176.300 -0.149 0.000 1.063 100 M CA 1.049 56.157 55.300 -0.320 0.000 1.110 100 M CB -0.336 31.969 32.600 -0.492 0.000 1.374 100 M HN 0.118 nan 8.290 nan 0.000 0.411 101 N N 0.824 119.468 118.700 -0.094 0.000 2.166 101 N HA -0.081 3.735 4.740 -1.541 0.000 0.186 101 N C 1.682 177.203 175.510 0.017 0.000 1.019 101 N CA 1.618 54.678 53.050 0.016 0.000 0.856 101 N CB -0.427 38.106 38.487 0.076 0.000 0.993 101 N HN 0.340 nan 8.380 nan 0.000 0.426 102 A N 0.267 123.091 122.820 0.006 0.000 1.933 102 A HA -0.155 3.240 4.320 -1.541 0.000 0.218 102 A C 2.076 179.749 177.584 0.149 0.000 1.175 102 A CA 0.997 53.119 52.037 0.142 0.000 0.628 102 A CB -0.947 18.225 19.000 0.287 0.000 0.814 102 A HN 0.589 nan 8.150 nan 0.000 0.444 103 W N 0.029 121.210 121.300 -0.199 0.000 2.476 103 W HA -0.040 3.696 4.660 -1.541 0.000 0.281 103 W C 1.656 178.062 176.519 -0.188 0.000 1.230 103 W CA 0.984 58.129 57.345 -0.334 0.000 1.287 103 W CB -0.027 29.073 29.460 -0.601 0.000 1.108 103 W HN 0.300 nan 8.180 nan 0.000 0.567 104 I N 0.937 121.439 120.570 -0.114 0.000 2.286 104 I HA -0.319 2.926 4.170 -1.541 0.000 0.248 104 I C 1.975 177.964 176.117 -0.213 0.000 1.115 104 I CA 1.541 62.745 61.300 -0.160 0.000 1.392 104 I CB -0.492 37.500 38.000 -0.012 0.000 1.065 104 I HN -0.182 nan 8.210 nan 0.000 0.418 105 D N 0.939 121.254 120.400 -0.141 0.000 2.144 105 D HA -0.155 3.561 4.640 -1.541 0.000 0.200 105 D C 2.110 178.285 176.300 -0.209 0.000 0.978 105 D CA 1.169 55.096 54.000 -0.122 0.000 0.833 105 D CB -0.132 40.647 40.800 -0.035 0.000 0.961 105 D HN 0.327 nan 8.370 nan 0.000 0.470 106 K N 0.325 120.526 120.400 -0.331 0.000 2.211 106 K HA -0.020 3.375 4.320 -1.541 0.000 0.203 106 K C 2.089 178.368 176.600 -0.534 0.000 1.050 106 K CA 0.202 56.231 56.287 -0.430 0.000 0.945 106 K CB 0.210 32.356 32.500 -0.590 0.000 0.732 106 K HN -0.022 nan 8.250 nan 0.000 0.451 107 V N 2.074 121.606 119.914 -0.637 0.000 2.379 107 V HA -0.197 2.999 4.120 -1.541 0.000 0.245 107 V C 1.488 177.396 176.094 -0.310 0.000 1.044 107 V CA 1.612 63.604 62.300 -0.513 0.000 1.036 107 V CB -0.304 31.235 31.823 -0.474 0.000 0.664 107 V HN 0.347 nan 8.190 nan 0.000 0.453 108 N N -0.732 117.812 118.700 -0.260 0.000 2.463 108 N HA -0.046 3.770 4.740 -1.541 0.000 0.181 108 N C 1.727 177.153 175.510 -0.140 0.000 1.078 108 N CA 0.956 53.897 53.050 -0.182 0.000 0.902 108 N CB 0.128 38.524 38.487 -0.151 0.000 0.970 108 N HN 0.380 nan 8.380 nan 0.000 0.451 109 T N 0.328 114.789 114.554 -0.155 0.000 2.937 109 T HA 0.061 3.486 4.350 -1.541 0.000 0.260 109 T C 0.472 175.108 174.700 -0.107 0.000 1.051 109 T CA 0.855 62.886 62.100 -0.114 0.000 1.141 109 T CB 0.007 68.811 68.868 -0.107 0.000 0.879 109 T HN 0.222 nan 8.240 nan 0.000 0.459 110 N N 0.888 119.504 118.700 -0.140 0.000 2.696 110 N HA 0.212 4.027 4.740 -1.541 0.000 0.308 110 N C -2.233 173.210 175.510 -0.112 0.000 1.915 110 N CA -1.097 51.886 53.050 -0.111 0.000 0.906 110 N CB 1.604 40.027 38.487 -0.106 0.000 1.284 110 N HN 0.197 nan 8.380 nan 0.000 0.488 111 P HA -0.128 nan 4.420 nan 0.000 0.222 111 P C 0.392 177.659 177.300 -0.055 0.000 1.147 111 P CA 1.132 64.176 63.100 -0.093 0.000 0.790 111 P CB 0.393 32.038 31.700 -0.091 0.000 0.780 112 E N 0.131 120.305 120.200 -0.044 0.000 2.209 112 E HA -0.132 3.293 4.350 -1.541 0.000 0.196 112 E C 1.779 178.369 176.600 -0.017 0.000 0.993 112 E CA 2.101 58.486 56.400 -0.025 0.000 0.819 112 E CB -1.195 28.492 29.700 -0.021 0.000 0.745 112 E HN 0.447 nan 8.360 nan 0.000 0.477 113 T N -3.333 111.207 114.554 -0.023 0.000 2.980 113 T HA 0.225 3.651 4.350 -1.541 0.000 0.252 113 T C 1.432 176.136 174.700 0.006 0.000 0.962 113 T CA -0.280 61.818 62.100 -0.004 0.000 0.932 113 T CB -0.142 68.727 68.868 0.002 0.000 1.188 113 T HN 0.088 nan 8.240 nan 0.000 0.500 114 L N 0.546 121.752 121.223 -0.029 0.000 2.664 114 L HA 0.521 3.937 4.340 -1.541 0.000 0.233 114 L C 0.397 177.262 176.870 -0.008 0.000 1.113 114 L CA -0.349 54.480 54.840 -0.017 0.000 0.896 114 L CB 0.242 42.206 42.059 -0.158 0.000 1.163 114 L HN 0.204 nan 8.230 nan 0.000 0.497 115 L N 2.855 124.061 121.223 -0.028 0.000 2.361 115 L HA 0.345 3.760 4.340 -1.541 0.000 0.278 115 L C -2.150 174.780 176.870 0.100 0.000 1.113 115 L CA -1.415 53.423 54.840 -0.003 0.000 0.849 115 L CB 0.036 42.066 42.059 -0.049 0.000 1.155 115 L HN -0.195 nan 8.230 nan 0.000 0.452 116 P HA -0.005 nan 4.420 nan 0.000 0.265 116 P C 0.228 177.573 177.300 0.075 0.000 1.193 116 P CA -0.007 63.193 63.100 0.167 0.000 0.765 116 P CB 0.528 32.367 31.700 0.233 0.000 0.823 117 K N 2.726 123.116 120.400 -0.016 0.000 2.089 117 K HA -0.293 3.103 4.320 -1.541 0.000 0.210 117 K C 1.481 177.995 176.600 -0.143 0.000 1.048 117 K CA 1.840 58.095 56.287 -0.053 0.000 0.926 117 K CB -0.062 32.406 32.500 -0.054 0.000 0.714 117 K HN 0.362 nan 8.250 nan 0.000 0.448 118 Q N -0.380 119.200 119.800 -0.365 0.000 2.197 118 Q HA -0.164 3.252 4.340 -1.541 0.000 0.207 118 Q C 1.752 177.426 176.000 -0.543 0.000 0.984 118 Q CA 1.882 57.268 55.803 -0.695 0.000 0.869 118 Q CB -0.262 27.366 28.738 -1.850 0.000 0.906 118 Q HN 0.311 nan 8.270 nan 0.000 0.426 119 F N 0.232 119.980 119.950 -0.338 0.000 2.206 119 F HA -0.108 3.495 4.527 -1.540 0.000 0.298 119 F C 1.806 177.534 175.800 -0.119 0.000 1.090 119 F CA 0.840 58.683 58.000 -0.262 0.000 1.323 119 F CB -0.212 38.629 39.000 -0.266 0.000 1.028 119 F HN 0.120 nan 8.300 nan 0.000 0.492 120 N N -0.444 118.306 118.700 0.084 0.000 2.135 120 N HA -0.115 3.700 4.740 -1.541 0.000 0.186 120 N C 1.913 177.456 175.510 0.055 0.000 1.027 120 N CA 1.841 54.927 53.050 0.060 0.000 0.849 120 N CB -1.004 37.498 38.487 0.026 0.000 1.002 120 N HN 0.122 nan 8.380 nan 0.000 0.425 121 T N 0.293 114.861 114.554 0.024 0.000 2.684 121 T HA -0.078 3.347 4.350 -1.541 0.000 0.267 121 T C 1.401 176.083 174.700 -0.031 0.000 1.036 121 T CA 1.065 63.148 62.100 -0.028 0.000 1.148 121 T CB -0.375 68.463 68.868 -0.050 0.000 0.863 121 T HN 0.187 nan 8.240 nan 0.000 0.436 122 F N 0.680 120.650 119.950 0.033 0.000 2.797 122 F HA 0.331 3.935 4.527 -1.539 0.000 0.302 122 F C 1.773 177.777 175.800 0.340 0.000 1.130 122 F CA 0.056 58.179 58.000 0.205 0.000 1.387 122 F CB -0.068 39.150 39.000 0.363 0.000 1.107 122 F HN 0.311 nan 8.300 nan 0.000 0.577 123 G N 1.007 110.029 108.800 0.370 0.000 2.182 123 G HA2 -0.297 2.738 3.960 -1.541 0.000 0.248 123 G HA3 -0.297 2.738 3.960 -1.541 0.000 0.248 123 G C -0.194 174.981 174.900 0.458 0.000 1.042 123 G CA 0.345 45.638 45.100 0.322 0.000 0.775 123 G HN 0.446 nan 8.290 nan 0.000 0.501 124 F N -1.947 118.147 119.950 0.241 0.000 2.779 124 F HA 0.852 4.454 4.527 -1.543 0.000 0.316 124 F C -0.247 175.693 175.800 0.233 0.000 1.164 124 F CA -0.937 57.189 58.000 0.209 0.000 0.924 124 F CB 0.727 39.849 39.000 0.203 0.000 1.348 124 F HN 0.532 nan 8.300 nan 0.000 0.467 125 T N -0.557 114.024 114.554 0.046 0.000 2.932 125 T HA 0.770 4.196 4.350 -1.541 0.000 0.289 125 T C -3.073 171.472 174.700 -0.259 0.000 1.039 125 T CA -2.123 59.814 62.100 -0.272 0.000 1.024 125 T CB 1.849 70.615 68.868 -0.169 0.000 1.090 125 T HN 0.643 nan 8.240 nan 0.000 0.496 126 P HA 0.380 nan 4.420 nan 0.000 0.279 126 P C -0.758 176.505 177.300 -0.061 0.000 1.239 126 P CA -0.569 62.371 63.100 -0.267 0.000 0.789 126 P CB 0.887 32.315 31.700 -0.453 0.000 0.933 127 K N 1.916 122.351 120.400 0.059 0.000 2.288 127 K HA 0.485 3.880 4.320 -1.541 0.000 0.234 127 K C 0.559 177.237 176.600 0.130 0.000 1.037 127 K CA -0.918 55.402 56.287 0.056 0.000 0.914 127 K CB 1.344 33.862 32.500 0.030 0.000 1.197 127 K HN 0.322 nan 8.250 nan 0.000 0.471 128 R N 0.035 120.607 120.500 0.120 0.000 2.637 128 R HA 0.173 3.589 4.340 -1.541 0.000 0.269 128 R C -0.722 175.720 176.300 0.235 0.000 1.089 128 R CA -0.182 56.052 56.100 0.223 0.000 1.177 128 R CB 0.367 30.756 30.300 0.148 0.000 1.091 128 R HN 0.409 nan 8.270 nan 0.000 0.540 129 W N 0.743 122.079 121.300 0.060 0.000 2.578 129 W HA 0.286 4.019 4.660 -1.546 0.000 0.346 129 W C -0.001 176.573 176.519 0.093 0.000 1.075 129 W CA -0.543 56.851 57.345 0.082 0.000 1.233 129 W CB 1.063 30.576 29.460 0.088 0.000 1.358 129 W HN 0.561 nan 8.180 nan 0.000 0.574 130 E N 1.263 121.646 120.200 0.305 0.000 2.359 130 E HA 0.510 3.935 4.350 -1.541 0.000 0.266 130 E C -2.294 174.464 176.600 0.264 0.000 0.920 130 E CA -2.015 54.531 56.400 0.243 0.000 0.788 130 E CB 2.398 32.202 29.700 0.173 0.000 1.279 130 E HN -0.048 nan 8.360 nan 0.000 0.438 131 P HA -0.170 nan 4.420 nan 0.000 0.217 131 P C 0.901 178.296 177.300 0.158 0.000 1.148 131 P CA 1.102 64.299 63.100 0.162 0.000 0.834 131 P CB -0.068 31.715 31.700 0.139 0.000 0.783 132 F N 0.827 120.811 119.950 0.057 0.000 2.171 132 F HA -0.191 3.415 4.527 -1.536 0.000 0.300 132 F C 1.634 177.453 175.800 0.031 0.000 1.090 132 F CA 1.605 59.628 58.000 0.039 0.000 1.293 132 F CB -0.525 38.494 39.000 0.031 0.000 1.013 132 F HN -0.168 nan 8.300 nan 0.000 0.486 133 D N 0.259 120.764 120.400 0.175 0.000 2.117 133 D HA -0.149 3.567 4.640 -1.541 0.000 0.197 133 D C 2.547 178.892 176.300 0.075 0.000 0.987 133 D CA 1.730 55.753 54.000 0.038 0.000 0.829 133 D CB -0.555 40.261 40.800 0.027 0.000 0.961 133 D HN 0.279 nan 8.370 nan 0.000 0.460 134 V N 1.724 121.729 119.914 0.151 0.000 2.295 134 V HA -0.224 2.972 4.120 -1.541 0.000 0.246 134 V C 2.630 178.660 176.094 -0.108 0.000 1.049 134 V CA 1.753 64.053 62.300 0.000 0.000 1.024 134 V CB -0.947 30.765 31.823 -0.186 0.000 0.648 134 V HN 0.158 nan 8.190 nan 0.000 0.447 135 A N -0.283 122.457 122.820 -0.132 0.000 1.917 135 A HA -0.254 3.142 4.320 -1.541 0.000 0.219 135 A C 2.197 179.696 177.584 -0.143 0.000 1.182 135 A CA 2.250 54.209 52.037 -0.131 0.000 0.633 135 A CB -0.507 18.410 19.000 -0.137 0.000 0.819 135 A HN 0.419 nan 8.150 nan 0.000 0.448 136 M N -0.492 118.921 119.600 -0.312 0.000 2.394 136 M HA 0.002 3.557 4.480 -1.541 0.000 0.264 136 M C 1.869 178.035 176.300 -0.224 0.000 1.073 136 M CA 0.667 55.742 55.300 -0.374 0.000 1.111 136 M CB -0.996 31.239 32.600 -0.608 0.000 1.401 136 M HN 0.316 nan 8.290 nan 0.000 0.448 137 I N -0.473 120.034 120.570 -0.106 0.000 2.163 137 I HA -0.303 2.943 4.170 -1.541 0.000 0.243 137 I C 2.392 178.488 176.117 -0.036 0.000 1.085 137 I CA 1.591 62.873 61.300 -0.031 0.000 1.347 137 I CB -1.277 36.753 38.000 0.050 0.000 1.044 137 I HN 0.186 nan 8.210 nan 0.000 0.408 138 F N 1.324 121.197 119.950 -0.129 0.000 2.128 138 F HA -0.119 3.490 4.527 -1.531 0.000 0.295 138 F C 2.435 178.175 175.800 -0.100 0.000 1.100 138 F CA 1.254 59.195 58.000 -0.099 0.000 1.260 138 F CB -0.455 38.480 39.000 -0.108 0.000 1.009 138 F HN -0.208 nan 8.300 nan 0.000 0.476 139 V N 0.516 120.318 119.914 -0.186 0.000 2.295 139 V HA -0.246 2.950 4.120 -1.541 0.000 0.246 139 V C 2.695 178.598 176.094 -0.319 0.000 1.049 139 V CA 2.092 64.235 62.300 -0.262 0.000 1.024 139 V CB -1.616 30.104 31.823 -0.172 0.000 0.648 139 V HN 0.548 nan 8.190 nan 0.000 0.447 140 G N -0.641 107.981 108.800 -0.296 0.000 2.464 140 G HA2 -0.156 2.879 3.960 -1.541 0.000 0.217 140 G HA3 -0.156 2.879 3.960 -1.541 0.000 0.217 140 G C 1.541 176.298 174.900 -0.239 0.000 1.138 140 G CA 1.388 46.324 45.100 -0.274 0.000 0.793 140 G HN 0.598 nan 8.290 nan 0.000 0.539 141 T N -3.866 110.543 114.554 -0.241 0.000 3.010 141 T HA 0.324 3.750 4.350 -1.541 0.000 0.257 141 T C 1.708 176.265 174.700 -0.237 0.000 1.020 141 T CA 0.509 62.483 62.100 -0.210 0.000 0.938 141 T CB 0.364 69.166 68.868 -0.109 0.000 1.049 141 T HN 0.076 nan 8.240 nan 0.000 0.522 142 M N 1.568 120.959 119.600 -0.349 0.000 3.049 142 M HA 0.668 4.224 4.480 -1.541 0.000 0.234 142 M C 2.235 178.369 176.300 -0.277 0.000 1.632 142 M CA 1.056 56.180 55.300 -0.293 0.000 1.259 142 M CB -0.559 31.662 32.600 -0.632 0.000 1.199 142 M HN 0.124 nan 8.290 nan 0.000 0.580 143 A N 0.725 123.296 122.820 -0.415 0.000 1.873 143 A HA -0.075 3.320 4.320 -1.541 0.000 0.215 143 A C 1.809 179.295 177.584 -0.163 0.000 1.186 143 A CA 2.017 53.916 52.037 -0.231 0.000 0.616 143 A CB -0.948 17.929 19.000 -0.205 0.000 0.823 143 A HN 0.636 nan 8.150 nan 0.000 0.442 144 N N -0.943 117.636 118.700 -0.203 0.000 2.354 144 N HA -0.046 3.769 4.740 -1.541 0.000 0.179 144 N C 1.738 177.118 175.510 -0.217 0.000 1.021 144 N CA 1.094 54.043 53.050 -0.169 0.000 0.887 144 N CB -0.332 38.055 38.487 -0.167 0.000 0.974 144 N HN 0.629 nan 8.380 nan 0.000 0.437 145 R N -0.516 119.778 120.500 -0.343 0.000 2.066 145 R HA 0.121 3.536 4.340 -1.541 0.000 0.224 145 R C 1.030 176.960 176.300 -0.617 0.000 1.122 145 R CA 0.993 56.743 56.100 -0.583 0.000 0.974 145 R CB -0.031 29.698 30.300 -0.952 0.000 0.871 145 R HN 0.132 nan 8.270 nan 0.000 0.435 146 F N -1.543 118.360 119.950 -0.079 0.000 2.717 146 F HA 0.249 4.768 4.527 -0.014 0.000 0.297 146 F C 1.655 177.423 175.800 -0.053 0.000 1.113 146 F CA -0.239 57.725 58.000 -0.060 0.000 1.319 146 F CB 0.824 39.789 39.000 -0.058 0.000 1.097 146 F HN -0.021 nan 8.300 nan 0.000 0.595 147 S N -0.767 114.974 115.700 0.067 0.000 2.754 147 S HA 0.075 3.620 4.470 -1.541 0.000 0.247 147 S C -0.135 174.471 174.600 0.009 0.000 1.031 147 S CA -0.169 58.056 58.200 0.042 0.000 1.014 147 S CB -0.240 62.981 63.200 0.034 0.000 0.918 147 S HN 0.169 nan 8.310 nan 0.000 0.519 148 D N 1.171 121.566 120.400 -0.009 0.000 2.980 148 D HA 0.343 4.058 4.640 -1.541 0.000 0.333 148 D C -0.876 175.415 176.300 -0.015 0.000 1.356 148 D CA -0.026 53.964 54.000 -0.018 0.000 0.847 148 D CB 0.420 41.197 40.800 -0.039 0.000 1.122 148 D HN 0.063 nan 8.370 nan 0.000 0.475 149 S N 0.028 115.726 115.700 -0.005 0.000 2.433 149 S HA 0.641 4.186 4.470 -1.541 0.000 0.310 149 S C -0.392 174.203 174.600 -0.008 0.000 1.097 149 S CA -0.553 57.643 58.200 -0.006 0.000 1.103 149 S CB 1.784 64.986 63.200 0.003 0.000 0.992 149 S HN 0.235 nan 8.310 nan 0.000 0.469 150 T N 0.881 115.430 114.554 -0.009 0.000 2.894 150 T HA 0.523 3.948 4.350 -1.541 0.000 0.309 150 T C -0.449 174.248 174.700 -0.006 0.000 1.208 150 T CA -0.561 61.534 62.100 -0.007 0.000 1.016 150 T CB 1.216 70.082 68.868 -0.003 0.000 1.192 150 T HN 0.485 nan 8.240 nan 0.000 0.491 151 S N 2.000 117.699 115.700 -0.002 0.000 2.977 151 S HA 0.297 3.842 4.470 -1.541 0.000 0.250 151 S C 0.820 175.430 174.600 0.016 0.000 1.005 151 S CA -0.510 57.692 58.200 0.003 0.000 1.081 151 S CB 0.053 63.253 63.200 -0.000 0.000 1.018 151 S HN 0.758 nan 8.310 nan 0.000 0.539 152 E N 1.514 121.724 120.200 0.015 0.000 2.118 152 E HA -0.080 3.345 4.350 -1.541 0.000 0.195 152 E C 1.366 177.975 176.600 0.015 0.000 0.992 152 E CA 1.514 57.928 56.400 0.024 0.000 0.804 152 E CB -0.338 29.373 29.700 0.018 0.000 0.741 152 E HN 0.628 nan 8.360 nan 0.000 0.458 153 I N 1.616 122.189 120.570 0.006 0.000 2.179 153 I HA -0.277 2.969 4.170 -1.541 0.000 0.242 153 I C 1.989 178.106 176.117 -0.000 0.000 1.088 153 I CA 1.088 62.387 61.300 -0.002 0.000 1.357 153 I CB -0.279 37.718 38.000 -0.004 0.000 1.051 153 I HN 0.037 nan 8.210 nan 0.000 0.409 154 D N 0.927 121.332 120.400 0.008 0.000 2.104 154 D HA -0.163 3.553 4.640 -1.541 0.000 0.194 154 D C 1.878 178.197 176.300 0.033 0.000 0.994 154 D CA 1.245 55.253 54.000 0.015 0.000 0.830 154 D CB -0.523 40.285 40.800 0.015 0.000 0.959 154 D HN 0.320 nan 8.370 nan 0.000 0.452 155 N N 0.824 119.559 118.700 0.058 0.000 2.104 155 N HA -0.147 3.668 4.740 -1.541 0.000 0.190 155 N C 1.869 177.385 175.510 0.009 0.000 1.024 155 N CA 0.371 53.500 53.050 0.131 0.000 0.853 155 N CB -0.595 38.013 38.487 0.202 0.000 1.008 155 N HN 0.161 nan 8.380 nan 0.000 0.424 156 L N 0.893 122.089 121.223 -0.046 0.000 2.131 156 L HA 0.036 3.451 4.340 -1.541 0.000 0.210 156 L C 1.965 178.775 176.870 -0.100 0.000 1.092 156 L CA 1.307 56.076 54.840 -0.119 0.000 0.759 156 L CB -0.913 41.101 42.059 -0.075 0.000 0.903 156 L HN 0.150 nan 8.230 nan 0.000 0.435 157 A N -1.027 121.765 122.820 -0.046 0.000 1.968 157 A HA -0.114 3.281 4.320 -1.541 0.000 0.217 157 A C 2.168 179.737 177.584 -0.025 0.000 1.169 157 A CA 1.499 53.516 52.037 -0.033 0.000 0.638 157 A CB -0.731 18.260 19.000 -0.014 0.000 0.812 157 A HN 0.471 nan 8.150 nan 0.000 0.446 158 L N -0.661 120.561 121.223 -0.001 0.000 2.044 158 L HA -0.041 3.375 4.340 -1.541 0.000 0.205 158 L C 2.198 179.072 176.870 0.006 0.000 1.075 158 L CA 1.965 56.833 54.840 0.047 0.000 0.747 158 L CB -0.630 41.516 42.059 0.144 0.000 0.903 158 L HN 0.311 nan 8.230 nan 0.000 0.435 159 L N -0.519 120.611 121.223 -0.156 0.000 2.013 159 L HA -0.220 3.195 4.340 -1.541 0.000 0.212 159 L C 2.318 179.105 176.870 -0.138 0.000 1.073 159 L CA 2.637 57.288 54.840 -0.314 0.000 0.753 159 L CB -1.276 40.325 42.059 -0.764 0.000 0.890 159 L HN 0.399 nan 8.230 nan 0.000 0.432 160 T N 0.094 114.577 114.554 -0.118 0.000 2.635 160 T HA -0.260 3.166 4.350 -1.541 0.000 0.267 160 T C 1.890 176.571 174.700 -0.033 0.000 1.040 160 T CA 1.853 63.913 62.100 -0.067 0.000 1.156 160 T CB -0.744 68.088 68.868 -0.059 0.000 0.863 160 T HN 0.584 nan 8.240 nan 0.000 0.430 161 A N 0.957 123.765 122.820 -0.020 0.000 1.902 161 A HA 0.013 3.409 4.320 -1.541 0.000 0.217 161 A C 2.339 179.927 177.584 0.007 0.000 1.181 161 A CA 1.245 53.277 52.037 -0.010 0.000 0.623 161 A CB -0.864 18.135 19.000 -0.002 0.000 0.818 161 A HN 0.492 nan 8.150 nan 0.000 0.443 162 L N -0.874 120.384 121.223 0.057 0.000 2.083 162 L HA -0.183 3.232 4.340 -1.541 0.000 0.209 162 L C 2.506 179.465 176.870 0.147 0.000 1.083 162 L CA 1.552 56.486 54.840 0.156 0.000 0.752 162 L CB -0.348 41.848 42.059 0.228 0.000 0.899 162 L HN 0.347 nan 8.230 nan 0.000 0.433 163 K N -0.399 120.041 120.400 0.067 0.000 2.217 163 K HA -0.173 3.222 4.320 -1.541 0.000 0.202 163 K C 1.513 178.131 176.600 0.030 0.000 1.051 163 K CA 1.310 57.630 56.287 0.055 0.000 0.952 163 K CB -0.011 32.496 32.500 0.011 0.000 0.736 163 K HN 0.259 nan 8.250 nan 0.000 0.453 164 D N 0.797 121.196 120.400 -0.002 0.000 2.162 164 D HA -0.111 3.605 4.640 -1.541 0.000 0.203 164 D C 1.912 178.175 176.300 -0.062 0.000 0.967 164 D CA 0.959 54.943 54.000 -0.027 0.000 0.840 164 D CB 0.308 41.087 40.800 -0.035 0.000 0.972 164 D HN -0.002 nan 8.370 nan 0.000 0.482 165 K N -1.097 119.229 120.400 -0.123 0.000 2.076 165 K HA -0.108 3.288 4.320 -1.541 0.000 0.204 165 K C 0.931 177.326 176.600 -0.341 0.000 1.051 165 K CA 0.975 57.083 56.287 -0.299 0.000 0.949 165 K CB 0.030 32.230 32.500 -0.500 0.000 0.726 165 K HN 0.230 nan 8.250 nan 0.000 0.443 166 Y N -0.246 120.062 120.300 0.013 0.000 2.444 166 Y HA 0.310 3.935 4.550 -1.541 0.000 0.249 166 Y C 0.677 176.585 175.900 0.014 0.000 1.134 166 Y CA 0.267 58.377 58.100 0.017 0.000 1.261 166 Y CB 1.199 39.674 38.460 0.025 0.000 1.143 166 Y HN 0.294 nan 8.280 nan 0.000 0.523 167 G N -0.436 108.440 108.800 0.127 0.000 2.662 167 G HA2 -0.172 2.864 3.960 -1.541 0.000 0.686 167 G HA3 -0.172 2.864 3.960 -1.541 0.000 0.686 167 G C 0.405 175.353 174.900 0.081 0.000 1.271 167 G CA -0.537 44.612 45.100 0.083 0.000 0.816 167 G HN -0.062 nan 8.290 nan 0.000 0.608 168 V N 1.239 121.182 119.914 0.050 0.000 2.220 168 V HA -0.198 2.997 4.120 -1.541 0.000 0.246 168 V C 3.323 179.443 176.094 0.045 0.000 1.049 168 V CA 3.838 66.161 62.300 0.037 0.000 1.003 168 V CB -1.056 30.781 31.823 0.022 0.000 0.634 168 V HN 1.773 nan 8.190 nan 0.000 0.444 169 S N -0.360 115.365 115.700 0.042 0.000 2.359 169 S HA -0.334 3.211 4.470 -1.541 0.000 0.224 169 S C 1.969 176.597 174.600 0.046 0.000 1.035 169 S CA 2.060 60.284 58.200 0.041 0.000 1.018 169 S CB -0.542 62.678 63.200 0.033 0.000 0.876 169 S HN 0.514 nan 8.310 nan 0.000 0.448 170 Q N 1.682 121.513 119.800 0.052 0.000 2.123 170 Q HA 0.192 3.608 4.340 -1.541 0.000 0.199 170 Q C 2.175 178.198 176.000 0.038 0.000 0.966 170 Q CA 1.650 57.470 55.803 0.029 0.000 0.845 170 Q CB -1.287 27.476 28.738 0.042 0.000 0.907 170 Q HN 0.648 nan 8.270 nan 0.000 0.439 171 G N 0.442 109.310 108.800 0.114 0.000 2.446 171 G HA2 -0.314 2.721 3.960 -1.541 0.000 0.217 171 G HA3 -0.314 2.721 3.960 -1.541 0.000 0.217 171 G C 1.389 176.361 174.900 0.121 0.000 1.168 171 G CA 1.249 46.441 45.100 0.153 0.000 0.771 171 G HN 0.408 nan 8.290 nan 0.000 0.551 172 M N 1.529 121.184 119.600 0.091 0.000 2.099 172 M HA 0.237 3.792 4.480 -1.541 0.000 0.262 172 M C 2.715 179.105 176.300 0.150 0.000 1.067 172 M CA 1.649 57.018 55.300 0.115 0.000 1.124 172 M CB -0.620 32.025 32.600 0.076 0.000 1.353 172 M HN 0.219 nan 8.290 nan 0.000 0.410 173 A N -0.967 121.905 122.820 0.087 0.000 1.940 173 A HA -0.116 3.279 4.320 -1.541 0.000 0.219 173 A C 2.171 179.786 177.584 0.052 0.000 1.176 173 A CA 2.066 54.140 52.037 0.062 0.000 0.631 173 A CB -1.256 17.756 19.000 0.021 0.000 0.814 173 A HN 0.408 nan 8.150 nan 0.000 0.446 174 V N -1.610 118.322 119.914 0.029 0.000 2.548 174 V HA -0.160 3.035 4.120 -1.541 0.000 0.249 174 V C 2.188 178.342 176.094 0.101 0.000 1.055 174 V CA 1.689 63.989 62.300 -0.001 0.000 1.065 174 V CB -0.855 30.893 31.823 -0.124 0.000 0.681 174 V HN 0.629 nan 8.190 nan 0.000 0.462 175 F N 1.991 121.946 119.950 0.009 0.000 2.171 175 F HA -0.154 3.449 4.527 -1.540 0.000 0.300 175 F C 2.152 177.963 175.800 0.019 0.000 1.090 175 F CA 1.585 59.592 58.000 0.011 0.000 1.293 175 F CB -0.274 38.737 39.000 0.018 0.000 1.013 175 F HN 0.215 nan 8.300 nan 0.000 0.486 176 N N 0.116 118.869 118.700 0.089 0.000 2.459 176 N HA -0.139 3.677 4.740 -1.541 0.000 0.181 176 N C 1.757 177.312 175.510 0.075 0.000 1.046 176 N CA 0.724 53.798 53.050 0.041 0.000 0.904 176 N CB -0.353 38.202 38.487 0.114 0.000 0.964 176 N HN 0.544 nan 8.380 nan 0.000 0.444 177 Q N 0.160 119.994 119.800 0.057 0.000 2.250 177 Q HA 0.127 3.542 4.340 -1.541 0.000 0.200 177 Q C 1.599 177.639 176.000 0.067 0.000 0.941 177 Q CA 0.477 56.349 55.803 0.115 0.000 0.872 177 Q CB 0.319 29.090 28.738 0.056 0.000 0.965 177 Q HN 0.300 nan 8.270 nan 0.000 0.480 178 L N -0.331 120.823 121.223 -0.115 0.000 2.354 178 L HA 0.146 3.561 4.340 -1.541 0.000 0.212 178 L C 0.933 177.483 176.870 -0.534 0.000 1.091 178 L CA 0.419 55.108 54.840 -0.252 0.000 0.828 178 L CB 0.390 42.352 42.059 -0.161 0.000 0.973 178 L HN -0.106 nan 8.230 nan 0.000 0.461 179 K N 0.754 120.774 120.400 -0.634 0.000 3.301 179 K HA 0.133 3.529 4.320 -1.541 0.000 0.170 179 K C -0.944 175.300 176.600 -0.593 0.000 1.061 179 K CA -0.775 55.048 56.287 -0.774 0.000 0.807 179 K CB -0.217 31.770 32.500 -0.856 0.000 0.889 179 K HN 0.097 nan 8.250 nan 0.000 0.564 180 W N 1.565 122.720 121.300 -0.242 0.000 2.253 180 W HA 0.088 3.822 4.660 -1.542 0.000 0.348 180 W C 0.611 177.049 176.519 -0.135 0.000 1.267 180 W CA -0.746 56.505 57.345 -0.158 0.000 1.298 180 W CB 0.021 29.422 29.460 -0.098 0.000 1.181 180 W HN 0.144 nan 8.180 nan 0.000 0.585 181 L N 2.704 124.053 121.223 0.211 0.000 2.068 181 L HA 0.108 3.523 4.340 -1.541 0.000 0.204 181 L C 0.788 177.759 176.870 0.168 0.000 1.076 181 L CA 1.249 56.156 54.840 0.111 0.000 0.753 181 L CB -0.884 41.240 42.059 0.107 0.000 0.910 181 L HN 0.496 nan 8.230 nan 0.000 0.439 182 V N -3.522 116.512 119.914 0.200 0.000 3.049 182 V HA 0.591 3.787 4.120 -1.541 0.000 0.309 182 V C -0.824 175.198 176.094 -0.119 0.000 1.148 182 V CA -1.098 61.267 62.300 0.107 0.000 0.990 182 V CB 1.914 33.782 31.823 0.074 0.000 1.039 182 V HN 0.187 nan 8.190 nan 0.000 0.430 183 N N 2.620 121.154 118.700 -0.276 0.000 2.491 183 N HA 0.549 4.364 4.740 -1.541 0.000 0.274 183 N C -2.061 173.299 175.510 -0.249 0.000 1.023 183 N CA -1.734 51.003 53.050 -0.522 0.000 0.902 183 N CB 2.581 40.511 38.487 -0.928 0.000 1.267 183 N HN 0.561 nan 8.380 nan 0.000 0.503 184 P HA -0.024 nan 4.420 nan 0.000 0.228 184 P C 0.785 178.022 177.300 -0.105 0.000 1.151 184 P CA 0.806 63.842 63.100 -0.108 0.000 0.770 184 P CB 0.236 31.884 31.700 -0.088 0.000 0.786 185 S N -1.725 113.886 115.700 -0.148 0.000 2.556 185 S HA 0.363 3.909 4.470 -1.541 0.000 0.216 185 S C 1.075 175.623 174.600 -0.086 0.000 0.970 185 S CA -0.292 57.842 58.200 -0.110 0.000 0.912 185 S CB -0.561 62.565 63.200 -0.124 0.000 0.790 185 S HN 0.156 nan 8.310 nan 0.000 0.504 186 A N 3.443 126.210 122.820 -0.088 0.000 2.545 186 A HA 0.453 3.849 4.320 -1.541 0.000 0.253 186 A C -2.234 175.338 177.584 -0.021 0.000 1.074 186 A CA -0.945 51.069 52.037 -0.040 0.000 0.760 186 A CB -0.698 18.292 19.000 -0.017 0.000 1.005 186 A HN 0.329 nan 8.150 nan 0.000 0.506 187 P HA 0.200 nan 4.420 nan 0.000 0.263 187 P C 0.082 177.380 177.300 -0.003 0.000 1.195 187 P CA 0.392 63.487 63.100 -0.007 0.000 0.762 187 P CB 0.609 32.307 31.700 -0.003 0.000 0.799 188 T N -1.244 113.308 114.554 -0.003 0.000 2.912 188 T HA 0.323 3.748 4.350 -1.541 0.000 0.288 188 T C 1.004 175.704 174.700 0.001 0.000 1.030 188 T CA -0.550 61.550 62.100 -0.000 0.000 1.020 188 T CB 1.208 70.078 68.868 0.004 0.000 1.056 188 T HN 0.120 nan 8.240 nan 0.000 0.480 189 T N 1.361 115.915 114.554 0.000 0.000 2.985 189 T HA 0.206 3.631 4.350 -1.541 0.000 0.266 189 T C 0.701 175.404 174.700 0.005 0.000 1.076 189 T CA 0.675 62.775 62.100 0.000 0.000 1.135 189 T CB -0.355 68.512 68.868 -0.002 0.000 0.890 189 T HN 0.553 nan 8.240 nan 0.000 0.480 190 I N 1.526 122.102 120.570 0.009 0.000 2.354 190 I HA 0.499 3.744 4.170 -1.541 0.000 0.292 190 I C 0.313 176.439 176.117 0.014 0.000 0.989 190 I CA -1.188 60.121 61.300 0.014 0.000 1.188 190 I CB 1.413 39.426 38.000 0.022 0.000 1.342 190 I HN 0.023 nan 8.210 nan 0.000 0.457 191 A N 5.008 127.835 122.820 0.011 0.000 2.386 191 A HA 0.172 3.567 4.320 -1.541 0.000 0.248 191 A C 1.142 178.733 177.584 0.013 0.000 1.082 191 A CA -0.226 51.816 52.037 0.009 0.000 0.789 191 A CB 0.856 19.859 19.000 0.006 0.000 1.025 191 A HN 0.699 nan 8.150 nan 0.000 0.490 192 V N 1.079 120.999 119.914 0.010 0.000 2.594 192 V HA -0.248 2.947 4.120 -1.541 0.000 0.253 192 V C 2.186 178.287 176.094 0.012 0.000 1.069 192 V CA 2.816 65.124 62.300 0.013 0.000 1.082 192 V CB -0.815 31.012 31.823 0.007 0.000 0.680 192 V HN 0.984 nan 8.190 nan 0.000 0.469 193 Q N -0.196 119.609 119.800 0.009 0.000 2.291 193 Q HA -0.122 3.293 4.340 -1.541 0.000 0.205 193 Q C 2.143 178.149 176.000 0.010 0.000 0.970 193 Q CA 1.620 57.427 55.803 0.008 0.000 0.876 193 Q CB -0.202 28.539 28.738 0.005 0.000 0.935 193 Q HN 0.632 nan 8.270 nan 0.000 0.455 194 E N 0.144 120.352 120.200 0.013 0.000 2.076 194 E HA 0.028 3.454 4.350 -1.541 0.000 0.190 194 E C 0.549 177.161 176.600 0.020 0.000 0.979 194 E CA 1.165 57.575 56.400 0.016 0.000 0.807 194 E CB 0.290 30.000 29.700 0.018 0.000 0.761 194 E HN 0.348 nan 8.360 nan 0.000 0.454 195 S N 0.016 115.732 115.700 0.026 0.000 2.701 195 S HA 0.262 3.807 4.470 -1.541 0.000 0.267 195 S C -1.294 173.335 174.600 0.047 0.000 1.034 195 S CA -1.022 57.197 58.200 0.033 0.000 0.867 195 S CB 0.927 64.150 63.200 0.038 0.000 1.123 195 S HN 0.216 nan 8.310 nan 0.000 0.470 196 N N -0.145 118.590 118.700 0.058 0.000 2.525 196 N HA 0.349 4.165 4.740 -1.541 0.000 0.270 196 N C -1.884 173.706 175.510 0.133 0.000 1.321 196 N CA -0.633 52.472 53.050 0.091 0.000 0.797 196 N CB 1.147 39.674 38.487 0.067 0.000 1.529 196 N HN 0.735 nan 8.380 nan 0.000 0.491 197 Y N 1.781 122.103 120.300 0.038 0.000 2.531 197 Y HA 0.303 3.932 4.550 -1.536 0.000 0.347 197 Y C -1.342 174.579 175.900 0.035 0.000 1.024 197 Y CA -1.382 56.749 58.100 0.052 0.000 1.306 197 Y CB 0.600 39.117 38.460 0.093 0.000 1.149 197 Y HN 0.518 nan 8.280 nan 0.000 0.527 198 P HA -0.158 nan 4.420 nan 0.000 0.223 198 P C -0.315 176.748 177.300 -0.394 0.000 1.140 198 P CA 1.388 64.281 63.100 -0.345 0.000 0.783 198 P CB 0.118 31.617 31.700 -0.336 0.000 0.759 199 L N -1.979 118.886 121.223 -0.597 0.000 2.416 199 L HA 0.331 3.746 4.340 -1.541 0.000 0.263 199 L C 1.001 177.724 176.870 -0.245 0.000 1.065 199 L CA -0.917 53.656 54.840 -0.445 0.000 0.798 199 L CB 0.925 42.625 42.059 -0.599 0.000 1.267 199 L HN -0.297 nan 8.230 nan 0.000 0.467 200 K N -0.300 119.862 120.400 -0.396 0.000 2.092 200 K HA 0.787 4.183 4.320 -1.541 0.000 0.256 200 K C -1.664 174.623 176.600 -0.521 0.000 1.041 200 K CA -0.447 55.719 56.287 -0.202 0.000 1.070 200 K CB 0.955 33.389 32.500 -0.110 0.000 1.707 200 K HN 0.253 nan 8.250 nan 0.000 0.750 201 F N -0.314 119.681 119.950 0.074 0.000 2.742 201 F HA 0.072 3.677 4.527 -1.537 0.000 0.318 201 F C -1.037 174.803 175.800 0.067 0.000 1.092 201 F CA -1.082 56.964 58.000 0.077 0.000 0.976 201 F CB 0.510 39.566 39.000 0.093 0.000 1.244 201 F HN 0.332 nan 8.300 nan 0.000 0.470 202 N N 2.700 121.543 118.700 0.239 0.000 2.472 202 N HA 0.214 4.030 4.740 -1.541 0.000 0.277 202 N C -0.611 174.999 175.510 0.166 0.000 1.081 202 N CA -0.204 52.942 53.050 0.159 0.000 0.973 202 N CB 1.412 39.967 38.487 0.114 0.000 1.105 202 N HN 0.840 nan 8.380 nan 0.000 0.470 203 Q N 2.222 122.110 119.800 0.146 0.000 2.490 203 Q HA 0.265 3.680 4.340 -1.541 0.000 0.397 203 Q C -0.771 175.315 176.000 0.144 0.000 0.937 203 Q CA -0.452 55.445 55.803 0.157 0.000 1.108 203 Q CB 0.489 29.317 28.738 0.151 0.000 1.336 203 Q HN 0.494 nan 8.270 nan 0.000 0.410 204 Q N 0.766 120.636 119.800 0.117 0.000 1.985 204 Q HA 0.089 3.504 4.340 -1.541 0.000 0.199 204 Q C -0.557 175.478 176.000 0.058 0.000 0.776 204 Q CA -0.376 55.479 55.803 0.087 0.000 0.988 204 Q CB 0.363 29.141 28.738 0.067 0.000 1.224 204 Q HN 0.563 nan 8.270 nan 0.000 0.432 205 N N 1.221 119.958 118.700 0.062 0.000 2.586 205 N HA -0.160 3.655 4.740 -1.541 0.000 0.282 205 N C -0.488 175.036 175.510 0.023 0.000 1.171 205 N CA 0.783 53.850 53.050 0.029 0.000 0.733 205 N CB -0.855 37.619 38.487 -0.022 0.000 0.910 205 N HN 0.087 nan 8.380 nan 0.000 0.548 206 S N 0.871 116.592 115.700 0.035 0.000 2.556 206 S HA -0.009 3.537 4.470 -1.541 0.000 0.216 206 S C 1.523 176.135 174.600 0.021 0.000 0.970 206 S CA 0.243 58.460 58.200 0.028 0.000 0.912 206 S CB 0.206 63.427 63.200 0.035 0.000 0.790 206 S HN 0.744 nan 8.310 nan 0.000 0.504 207 Q N 1.490 121.302 119.800 0.020 0.000 2.403 207 Q HA 0.037 3.452 4.340 -1.541 0.000 0.203 207 Q C 0.538 176.541 176.000 0.005 0.000 0.932 207 Q CA 0.332 56.144 55.803 0.015 0.000 0.945 207 Q CB -0.595 28.154 28.738 0.018 0.000 1.045 207 Q HN 0.487 nan 8.270 nan 0.000 0.511 208 T N 0.000 114.554 114.554 -0.000 0.000 3.816 208 T HA 0.000 3.425 4.350 -1.541 0.000 0.228 208 T CA 0.000 62.096 62.100 -0.007 0.000 1.349 208 T CB 0.000 68.858 68.868 -0.017 0.000 0.612 208 T HN 0.000 nan 8.240 nan 0.000 0.658